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 3f8h_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXNDT IARYFDAFNA GDTDGXLACL SEDVAHHVNE GNIRVGKEKF DATA SEQUENCE AAFCAHXSHC YKEELTDXVI FATPDATRAA AEYTVNGTYL ATDEGLPEAR DATA SEQUENCE QQSYKLPAGS FFDLRDGLIT RVTTYYNLSD WIKQVSA 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.543 175.510 0.056 0.000 1.280 -5 N CA 0.000 53.061 53.050 0.018 0.000 0.885 -5 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 -4 L N 1.369 122.625 121.223 0.054 0.000 2.365 -4 L HA 0.661 5.001 4.340 0.001 0.000 0.267 -4 L C -0.410 176.508 176.870 0.081 0.000 1.033 -4 L CA -0.602 54.331 54.840 0.155 0.000 0.802 -4 L CB 0.522 42.672 42.059 0.153 0.000 1.267 -4 L HN 0.486 nan 8.230 nan 0.000 0.457 -3 Y N 0.277 120.617 120.300 0.066 0.000 2.528 -3 Y HA 0.656 5.207 4.550 0.001 0.000 0.335 -3 Y C -0.290 175.683 175.900 0.123 0.000 1.093 -3 Y CA -0.827 57.291 58.100 0.031 0.000 1.134 -3 Y CB 1.582 40.021 38.460 -0.034 0.000 1.253 -3 Y HN 0.382 nan 8.280 nan 0.000 0.478 -2 F N -0.856 119.188 119.950 0.156 0.000 2.613 -2 F HA 0.653 5.181 4.527 0.001 0.000 0.314 -2 F C -1.146 174.712 175.800 0.095 0.000 1.075 -2 F CA -1.364 56.695 58.000 0.099 0.000 0.945 -2 F CB 1.792 40.826 39.000 0.057 0.000 1.310 -2 F HN 0.411 nan 8.300 nan 0.000 0.467 -1 Q N 1.642 121.569 119.800 0.210 0.000 2.307 -1 Q HA 0.643 4.984 4.340 0.001 0.000 0.262 -1 Q C -0.358 175.770 176.000 0.214 0.000 0.961 -1 Q CA -0.682 55.182 55.803 0.102 0.000 0.882 -1 Q CB 1.817 30.600 28.738 0.075 0.000 1.264 -1 Q HN 1.125 nan 8.270 nan 0.000 0.446 3 D N 1.786 122.181 120.400 -0.008 0.000 3.179 3 D HA 0.170 4.810 4.640 0.001 0.000 0.267 3 D C 0.574 176.851 176.300 -0.039 0.000 1.348 3 D CA -0.207 53.784 54.000 -0.016 0.000 0.897 3 D CB -0.122 40.676 40.800 -0.004 0.000 1.062 3 D HN 0.334 nan 8.370 nan 0.000 0.494 4 T N 0.431 114.944 114.554 -0.068 0.000 2.699 4 T HA -0.142 4.208 4.350 0.001 0.000 0.268 4 T C 1.815 176.409 174.700 -0.175 0.000 1.036 4 T CA 0.673 62.706 62.100 -0.111 0.000 1.147 4 T CB 0.105 68.890 68.868 -0.138 0.000 0.862 4 T HN 0.267 nan 8.240 nan 0.000 0.446 5 I N 1.624 122.053 120.570 -0.235 0.000 2.252 5 I HA -0.036 4.134 4.170 0.001 0.000 0.245 5 I C 2.945 179.015 176.117 -0.078 0.000 1.102 5 I CA 0.932 62.015 61.300 -0.361 0.000 1.385 5 I CB -1.764 36.002 38.000 -0.390 0.000 1.064 5 I HN 0.191 nan 8.210 nan 0.000 0.414 6 A N 1.143 123.972 122.820 0.015 0.000 1.902 6 A HA -0.203 4.117 4.320 0.001 0.000 0.217 6 A C 2.479 180.109 177.584 0.077 0.000 1.181 6 A CA 1.371 53.462 52.037 0.090 0.000 0.623 6 A CB -0.571 18.455 19.000 0.044 0.000 0.818 6 A HN 0.331 nan 8.150 nan 0.000 0.443 7 R N -2.142 118.374 120.500 0.026 0.000 2.081 7 R HA -0.168 4.173 4.340 0.001 0.000 0.235 7 R C 2.184 178.504 176.300 0.034 0.000 1.131 7 R CA 1.703 57.817 56.100 0.024 0.000 0.960 7 R CB -0.620 29.682 30.300 0.004 0.000 0.856 7 R HN 0.726 nan 8.270 nan 0.000 0.436 8 Y N 0.703 120.908 120.300 -0.158 0.000 2.145 8 Y HA -0.243 4.308 4.550 0.001 0.000 0.286 8 Y C 1.836 177.647 175.900 -0.148 0.000 1.145 8 Y CA 1.585 59.546 58.100 -0.231 0.000 1.148 8 Y CB -0.293 37.882 38.460 -0.474 0.000 0.981 8 Y HN -0.128 nan 8.280 nan 0.000 0.507 9 F N 0.536 120.508 119.950 0.037 0.000 2.259 9 F HA -0.108 4.420 4.527 0.002 0.000 0.298 9 F C 2.165 177.959 175.800 -0.010 0.000 1.088 9 F CA 1.341 59.303 58.000 -0.064 0.000 1.358 9 F CB -0.733 38.213 39.000 -0.090 0.000 1.040 9 F HN 0.076 nan 8.300 nan 0.000 0.505 10 D N 0.135 120.636 120.400 0.168 0.000 2.117 10 D HA -0.143 4.498 4.640 0.001 0.000 0.197 10 D C 2.377 178.716 176.300 0.066 0.000 0.987 10 D CA 1.435 55.494 54.000 0.099 0.000 0.829 10 D CB -0.517 40.319 40.800 0.061 0.000 0.961 10 D HN 0.213 nan 8.370 nan 0.000 0.460 11 A N 0.378 123.216 122.820 0.030 0.000 1.877 11 A HA -0.165 4.155 4.320 0.001 0.000 0.216 11 A C 2.138 179.719 177.584 -0.005 0.000 1.186 11 A CA 1.020 53.054 52.037 -0.006 0.000 0.620 11 A CB -1.068 17.912 19.000 -0.034 0.000 0.822 11 A HN 0.252 nan 8.150 nan 0.000 0.443 12 F N 1.559 121.421 119.950 -0.147 0.000 2.065 12 F HA -0.280 4.247 4.527 0.000 0.000 0.298 12 F C 2.039 177.813 175.800 -0.042 0.000 1.112 12 F CA 2.329 60.262 58.000 -0.113 0.000 1.212 12 F CB -0.279 38.650 39.000 -0.118 0.000 0.975 12 F HN 0.215 nan 8.300 nan 0.000 0.476 13 N N 0.449 119.260 118.700 0.186 0.000 2.223 13 N HA -0.112 4.628 4.740 0.001 0.000 0.185 13 N C 1.666 177.155 175.510 -0.035 0.000 1.016 13 N CA 1.314 54.419 53.050 0.090 0.000 0.863 13 N CB -0.600 37.961 38.487 0.123 0.000 0.983 13 N HN 0.437 nan 8.380 nan 0.000 0.429 14 A N -0.417 122.381 122.820 -0.037 0.000 2.218 14 A HA 0.386 4.706 4.320 0.001 0.000 0.209 14 A C 1.387 178.920 177.584 -0.085 0.000 1.168 14 A CA 0.743 52.751 52.037 -0.047 0.000 0.804 14 A CB -0.335 18.651 19.000 -0.023 0.000 0.834 14 A HN 0.283 nan 8.150 nan 0.000 0.482 15 G N -0.059 108.650 108.800 -0.151 0.000 2.176 15 G HA2 -0.251 3.710 3.960 0.001 0.000 0.252 15 G HA3 -0.251 3.710 3.960 0.001 0.000 0.252 15 G C -0.118 174.715 174.900 -0.113 0.000 1.024 15 G CA 0.438 45.431 45.100 -0.178 0.000 0.755 15 G HN 0.586 nan 8.290 nan 0.000 0.507 16 D N 0.640 120.988 120.400 -0.086 0.000 2.518 16 D HA 0.447 5.088 4.640 0.001 0.000 0.230 16 D C 1.955 178.241 176.300 -0.024 0.000 1.138 16 D CA 0.434 54.407 54.000 -0.044 0.000 0.964 16 D CB 0.090 40.873 40.800 -0.027 0.000 1.011 16 D HN 0.251 nan 8.370 nan 0.000 0.517 17 T N -0.300 114.246 114.554 -0.013 0.000 2.849 17 T HA -0.185 4.165 4.350 0.001 0.000 0.270 17 T C 1.195 175.934 174.700 0.064 0.000 1.066 17 T CA 0.954 63.080 62.100 0.043 0.000 1.130 17 T CB 0.010 68.913 68.868 0.058 0.000 0.864 17 T HN 0.205 nan 8.240 nan 0.000 0.481 18 D N 1.903 122.325 120.400 0.037 0.000 2.144 18 D HA 0.051 4.692 4.640 0.001 0.000 0.200 18 D C 1.521 177.840 176.300 0.031 0.000 0.978 18 D CA 1.107 55.130 54.000 0.037 0.000 0.833 18 D CB -0.745 40.068 40.800 0.022 0.000 0.961 18 D HN 0.623 nan 8.370 nan 0.000 0.470 22 A N -0.596 122.232 122.820 0.014 0.000 2.121 22 A HA -0.130 4.190 4.320 0.001 0.000 0.218 22 A C 1.891 179.466 177.584 -0.016 0.000 1.154 22 A CA 1.717 53.754 52.037 0.001 0.000 0.679 22 A CB -0.821 18.183 19.000 0.007 0.000 0.795 22 A HN 0.568 nan 8.150 nan 0.000 0.458 23 C N -0.539 118.753 119.300 -0.014 0.000 2.618 23 C HA 0.379 4.840 4.460 0.001 0.000 0.264 23 C C 0.843 175.771 174.990 -0.103 0.000 1.334 23 C CA -0.463 58.529 59.018 -0.043 0.000 1.731 23 C CB -1.672 26.072 27.740 0.006 0.000 1.852 23 C HN 0.454 nan 8.230 nan 0.000 0.566 24 L N 1.096 122.251 121.223 -0.112 0.000 2.334 24 L HA 0.415 4.755 4.340 0.001 0.000 0.275 24 L C 0.593 177.407 176.870 -0.093 0.000 1.036 24 L CA -0.030 54.718 54.840 -0.153 0.000 0.807 24 L CB 1.120 43.028 42.059 -0.252 0.000 1.231 24 L HN 0.104 nan 8.230 nan 0.000 0.438 25 S N -0.070 115.582 115.700 -0.080 0.000 2.603 25 S HA 0.147 4.618 4.470 0.001 0.000 0.268 25 S C 0.755 175.336 174.600 -0.032 0.000 1.317 25 S CA -0.675 57.499 58.200 -0.044 0.000 1.012 25 S CB 1.272 64.454 63.200 -0.030 0.000 0.926 25 S HN 0.615 nan 8.310 nan 0.000 0.539 26 E N 1.120 121.313 120.200 -0.013 0.000 2.204 26 E HA -0.133 4.218 4.350 0.001 0.000 0.195 26 E C 0.665 177.271 176.600 0.009 0.000 0.990 26 E CA 1.280 57.680 56.400 0.001 0.000 0.821 26 E CB -0.288 29.416 29.700 0.006 0.000 0.750 26 E HN 0.908 nan 8.360 nan 0.000 0.477 27 D N 0.030 120.433 120.400 0.005 0.000 2.427 27 D HA -0.008 4.632 4.640 0.001 0.000 0.224 27 D C 0.554 176.866 176.300 0.020 0.000 1.157 27 D CA -0.381 53.628 54.000 0.015 0.000 0.828 27 D CB -0.376 40.432 40.800 0.013 0.000 0.974 27 D HN -0.180 nan 8.370 nan 0.000 0.498 28 V N 0.928 120.847 119.914 0.008 0.000 2.644 28 V HA 0.274 4.395 4.120 0.001 0.000 0.305 28 V C 0.152 176.286 176.094 0.067 0.000 1.053 28 V CA 0.059 62.365 62.300 0.010 0.000 1.186 28 V CB -0.003 31.782 31.823 -0.064 0.000 0.895 28 V HN 0.443 nan 8.190 nan 0.000 0.490 29 A N 6.662 129.544 122.820 0.102 0.000 2.273 29 A HA 0.392 4.712 4.320 0.001 0.000 0.320 29 A C -0.106 177.648 177.584 0.283 0.000 1.358 29 A CA -0.474 51.655 52.037 0.153 0.000 0.910 29 A CB -0.023 19.081 19.000 0.174 0.000 1.159 29 A HN 1.078 nan 8.150 nan 0.000 0.526 30 H N 3.561 122.694 119.070 0.104 0.000 2.690 30 H HA 0.198 4.754 4.556 0.000 0.000 0.289 30 H C -0.690 174.646 175.328 0.013 0.000 1.089 30 H CA -0.459 55.646 56.048 0.095 0.000 1.299 30 H CB 0.137 29.962 29.762 0.104 0.000 1.405 30 H HN 0.751 nan 8.280 nan 0.000 0.463 31 H N 5.946 124.963 119.070 -0.088 0.000 2.969 31 H HA 0.012 4.568 4.556 0.000 0.000 0.269 31 H C 1.025 176.160 175.328 -0.323 0.000 1.223 31 H CA -0.395 55.538 56.048 -0.191 0.000 1.400 31 H CB 1.231 30.918 29.762 -0.124 0.000 1.500 31 H HN 0.490 nan 8.280 nan 0.000 0.486 32 V N 3.532 123.217 119.914 -0.383 0.000 2.407 32 V HA -0.166 3.954 4.120 0.001 0.000 0.245 32 V C 0.678 176.665 176.094 -0.178 0.000 1.041 32 V CA 1.521 63.605 62.300 -0.361 0.000 1.040 32 V CB -0.250 31.329 31.823 -0.406 0.000 0.671 32 V HN 0.804 nan 8.190 nan 0.000 0.455 33 N N -2.703 115.906 118.700 -0.152 0.000 3.227 33 N HA 0.131 4.871 4.740 0.001 0.000 0.241 33 N C 0.074 175.535 175.510 -0.082 0.000 1.480 33 N CA -0.548 52.452 53.050 -0.083 0.000 0.886 33 N CB 0.767 39.215 38.487 -0.064 0.000 1.406 33 N HN -0.098 nan 8.380 nan 0.000 0.514 34 E N -0.605 119.572 120.200 -0.038 0.000 2.097 34 E HA -0.134 4.217 4.350 0.001 0.000 0.196 34 E C 1.366 177.924 176.600 -0.070 0.000 1.000 34 E CA 1.760 58.138 56.400 -0.037 0.000 0.804 34 E CB -0.433 29.261 29.700 -0.011 0.000 0.740 34 E HN 0.701 nan 8.360 nan 0.000 0.454 35 G N 0.049 108.811 108.800 -0.063 0.000 2.920 35 G HA2 -0.112 3.848 3.960 0.001 0.000 0.208 35 G HA3 -0.112 3.848 3.960 0.001 0.000 0.208 35 G C 0.384 175.234 174.900 -0.083 0.000 1.159 35 G CA -0.082 44.980 45.100 -0.062 0.000 0.784 35 G HN 0.036 nan 8.290 nan 0.000 0.535 36 N N 0.211 118.841 118.700 -0.116 0.000 2.685 36 N HA 0.255 4.995 4.740 0.001 0.000 0.252 36 N C -1.340 174.045 175.510 -0.209 0.000 1.261 36 N CA -0.519 52.448 53.050 -0.138 0.000 0.768 36 N CB 0.367 38.781 38.487 -0.122 0.000 1.304 36 N HN -0.039 nan 8.380 nan 0.000 0.536 37 I N 2.640 123.078 120.570 -0.220 0.000 2.355 37 I HA 0.390 4.561 4.170 0.001 0.000 0.288 37 I C 0.190 176.202 176.117 -0.175 0.000 0.999 37 I CA -0.738 60.385 61.300 -0.296 0.000 1.163 37 I CB 1.220 38.962 38.000 -0.430 0.000 1.316 37 I HN 0.085 nan 8.210 nan 0.000 0.454 38 R N 5.285 125.699 120.500 -0.143 0.000 2.229 38 R HA 0.573 4.913 4.340 0.001 0.000 0.328 38 R C -0.946 175.385 176.300 0.050 0.000 1.009 38 R CA -0.604 55.477 56.100 -0.031 0.000 0.864 38 R CB 1.817 32.112 30.300 -0.009 0.000 1.085 38 R HN 0.332 nan 8.270 nan 0.000 0.453 39 V N 2.845 122.785 119.914 0.043 0.000 2.435 39 V HA 0.738 4.858 4.120 0.001 0.000 0.290 39 V C 0.572 176.715 176.094 0.081 0.000 1.030 39 V CA -0.138 62.197 62.300 0.059 0.000 0.881 39 V CB 1.383 33.220 31.823 0.023 0.000 0.983 39 V HN 1.049 nan 8.190 nan 0.000 0.445 40 G N 4.563 113.418 108.800 0.091 0.000 2.612 40 G HA2 -0.119 3.842 3.960 0.001 0.000 0.686 40 G HA3 -0.119 3.842 3.960 0.001 0.000 0.686 40 G C -0.003 174.976 174.900 0.132 0.000 1.274 40 G CA -0.139 45.011 45.100 0.084 0.000 0.849 40 G HN 0.625 nan 8.290 nan 0.000 0.595 41 K N 0.001 120.464 120.400 0.105 0.000 2.228 41 K HA 0.011 4.332 4.320 0.001 0.000 0.202 41 K C 2.237 178.946 176.600 0.182 0.000 1.051 41 K CA 1.567 57.939 56.287 0.141 0.000 0.960 41 K CB 0.073 32.621 32.500 0.081 0.000 0.743 41 K HN 0.645 nan 8.250 nan 0.000 0.458 42 E N 0.982 121.263 120.200 0.135 0.000 2.051 42 E HA -0.152 4.198 4.350 0.001 0.000 0.192 42 E C 1.900 178.592 176.600 0.152 0.000 0.991 42 E CA 0.966 57.440 56.400 0.123 0.000 0.799 42 E CB 0.128 29.879 29.700 0.085 0.000 0.748 42 E HN 0.115 nan 8.360 nan 0.000 0.449 43 K N 0.327 120.825 120.400 0.164 0.000 2.057 43 K HA -0.134 4.186 4.320 0.001 0.000 0.207 43 K C 2.007 178.765 176.600 0.263 0.000 1.049 43 K CA 0.850 57.245 56.287 0.180 0.000 0.931 43 K CB -0.387 32.206 32.500 0.156 0.000 0.714 43 K HN 0.127 nan 8.250 nan 0.000 0.440 44 F N 1.611 121.662 119.950 0.168 0.000 2.146 44 F HA -0.168 4.360 4.527 0.002 0.000 0.298 44 F C 2.264 178.221 175.800 0.262 0.000 1.096 44 F CA 1.290 59.422 58.000 0.221 0.000 1.275 44 F CB -0.154 38.928 39.000 0.136 0.000 1.008 44 F HN 0.002 nan 8.300 nan 0.000 0.480 45 A N 0.149 123.175 122.820 0.342 0.000 1.902 45 A HA -0.104 4.217 4.320 0.001 0.000 0.217 45 A C 2.362 180.027 177.584 0.135 0.000 1.181 45 A CA 1.705 53.874 52.037 0.220 0.000 0.623 45 A CB -1.483 17.620 19.000 0.173 0.000 0.818 45 A HN 0.442 nan 8.150 nan 0.000 0.443 46 A N -1.103 121.804 122.820 0.145 0.000 1.933 46 A HA -0.035 4.285 4.320 0.001 0.000 0.218 46 A C 2.038 179.700 177.584 0.131 0.000 1.175 46 A CA 1.603 53.711 52.037 0.118 0.000 0.628 46 A CB -0.713 18.356 19.000 0.115 0.000 0.814 46 A HN 0.776 nan 8.150 nan 0.000 0.444 47 F N 0.501 120.449 119.950 -0.003 0.000 2.134 47 F HA -0.215 4.312 4.527 0.001 0.000 0.299 47 F C 2.327 178.116 175.800 -0.018 0.000 1.097 47 F CA 1.613 59.594 58.000 -0.031 0.000 1.264 47 F CB -0.724 38.194 39.000 -0.137 0.000 1.001 47 F HN 0.280 nan 8.300 nan 0.000 0.479 48 C N 0.770 119.906 119.300 -0.274 0.000 2.425 48 C HA -0.048 4.412 4.460 0.001 0.000 0.277 48 C C 3.188 178.077 174.990 -0.170 0.000 1.280 48 C CA 1.075 59.919 59.018 -0.290 0.000 1.744 48 C CB -1.868 25.832 27.740 -0.067 0.000 1.989 48 C HN 0.660 nan 8.230 nan 0.000 0.491 49 A N -0.440 122.342 122.820 -0.064 0.000 1.933 49 A HA -0.132 4.188 4.320 0.001 0.000 0.218 49 A C 1.122 178.697 177.584 -0.016 0.000 1.175 49 A CA 1.369 53.392 52.037 -0.023 0.000 0.628 49 A CB -0.885 18.121 19.000 0.011 0.000 0.814 49 A HN 0.792 nan 8.150 nan 0.000 0.444 53 H N 0.631 119.605 119.070 -0.159 0.000 2.372 53 H HA 0.246 4.803 4.556 0.001 0.000 0.301 53 H C 1.924 177.116 175.328 -0.227 0.000 1.065 53 H CA 2.552 58.491 56.048 -0.182 0.000 1.364 53 H CB -0.329 29.300 29.762 -0.221 0.000 1.406 53 H HN 0.476 nan 8.280 nan 0.000 0.521 54 C N -0.240 118.838 119.300 -0.371 0.000 2.504 54 C HA 0.206 4.666 4.460 0.001 0.000 0.279 54 C C -0.284 174.353 174.990 -0.588 0.000 1.358 54 C CA -0.064 58.584 59.018 -0.617 0.000 1.747 54 C CB -0.629 26.601 27.740 -0.850 0.000 2.037 54 C HN 0.426 nan 8.230 nan 0.000 0.503 55 Y N -0.261 120.075 120.300 0.060 0.000 2.524 55 Y HA 0.570 5.120 4.550 0.001 0.000 0.347 55 Y C -0.300 175.638 175.900 0.064 0.000 1.005 55 Y CA -1.090 57.103 58.100 0.155 0.000 1.025 55 Y CB 0.942 39.518 38.460 0.193 0.000 1.275 55 Y HN -0.306 nan 8.280 nan 0.000 0.460 56 K N 2.004 122.550 120.400 0.244 0.000 2.413 56 K HA 0.526 4.846 4.320 0.001 0.000 0.257 56 K C -1.493 175.169 176.600 0.103 0.000 0.946 56 K CA -0.415 55.929 56.287 0.096 0.000 0.823 56 K CB 1.049 33.564 32.500 0.026 0.000 1.109 56 K HN 0.757 nan 8.250 nan 0.000 0.427 57 E N 2.703 122.957 120.200 0.090 0.000 2.367 57 E HA 0.397 4.747 4.350 0.001 0.000 0.273 57 E C -0.917 175.778 176.600 0.159 0.000 0.903 57 E CA -1.102 55.387 56.400 0.148 0.000 0.764 57 E CB 2.053 31.954 29.700 0.336 0.000 1.252 57 E HN 0.404 nan 8.360 nan 0.000 0.446 58 E N 1.725 122.011 120.200 0.144 0.000 2.266 58 E HA 0.433 4.784 4.350 0.001 0.000 0.268 58 E C -0.939 175.747 176.600 0.144 0.000 0.879 58 E CA -0.655 55.833 56.400 0.146 0.000 0.762 58 E CB 2.193 31.930 29.700 0.062 0.000 1.199 58 E HN 0.371 nan 8.360 nan 0.000 0.422 59 L N 1.824 123.123 121.223 0.125 0.000 2.307 59 L HA 0.539 4.880 4.340 0.001 0.000 0.284 59 L C 0.527 177.402 176.870 0.009 0.000 1.023 59 L CA -0.593 54.263 54.840 0.027 0.000 0.810 59 L CB 1.434 43.373 42.059 -0.200 0.000 1.231 59 L HN 0.577 nan 8.230 nan 0.000 0.423 60 T N -2.183 112.392 114.554 0.036 0.000 2.864 60 T HA 0.554 4.905 4.350 0.001 0.000 0.289 60 T C -0.770 173.954 174.700 0.040 0.000 1.082 60 T CA -0.802 61.314 62.100 0.027 0.000 1.009 60 T CB 2.119 71.006 68.868 0.031 0.000 1.234 60 T HN 0.633 nan 8.240 nan 0.000 0.526 64 I N 4.776 125.185 120.570 -0.269 0.000 2.404 64 I HA 0.655 4.826 4.170 0.001 0.000 0.293 64 I C -0.957 174.976 176.117 -0.305 0.000 0.992 64 I CA -0.365 60.864 61.300 -0.117 0.000 1.149 64 I CB 1.674 39.679 38.000 0.009 0.000 1.315 64 I HN 0.433 nan 8.210 nan 0.000 0.446 65 F N 4.154 124.159 119.950 0.091 0.000 2.538 65 F HA 0.842 5.369 4.527 0.000 0.000 0.325 65 F C 0.379 176.255 175.800 0.126 0.000 1.066 65 F CA -0.599 57.457 58.000 0.093 0.000 0.946 65 F CB 1.761 40.822 39.000 0.102 0.000 1.199 65 F HN 0.413 nan 8.300 nan 0.000 0.473 66 A N 0.261 123.279 122.820 0.330 0.000 2.569 66 A HA 0.851 5.171 4.320 0.001 0.000 0.290 66 A C -0.802 176.994 177.584 0.353 0.000 1.136 66 A CA -0.649 51.574 52.037 0.310 0.000 0.710 66 A CB 1.419 20.608 19.000 0.314 0.000 1.303 66 A HN 0.768 nan 8.150 nan 0.000 0.413 67 T N -1.713 112.999 114.554 0.264 0.000 2.918 67 T HA 0.629 4.979 4.350 0.001 0.000 0.286 67 T C -2.386 172.258 174.700 -0.093 0.000 1.026 67 T CA -1.796 60.386 62.100 0.138 0.000 1.031 67 T CB 1.549 70.456 68.868 0.065 0.000 1.046 67 T HN 0.192 nan 8.240 nan 0.000 0.479 68 P HA -0.058 nan 4.420 nan 0.000 0.219 68 P C 0.917 177.938 177.300 -0.465 0.000 1.146 68 P CA 1.008 63.515 63.100 -0.989 0.000 0.808 68 P CB -0.017 31.241 31.700 -0.737 0.000 0.779 69 D N -1.370 118.894 120.400 -0.226 0.000 2.340 69 D HA 0.149 4.790 4.640 0.001 0.000 0.220 69 D C 0.913 177.173 176.300 -0.066 0.000 1.039 69 D CA 0.368 54.295 54.000 -0.122 0.000 0.866 69 D CB -0.761 39.992 40.800 -0.078 0.000 0.913 69 D HN 0.079 nan 8.370 nan 0.000 0.523 70 A N -0.329 122.463 122.820 -0.047 0.000 2.899 70 A HA -0.222 4.098 4.320 0.001 0.000 0.257 70 A C 1.575 179.171 177.584 0.019 0.000 1.335 70 A CA 1.758 53.803 52.037 0.014 0.000 0.924 70 A CB -2.828 16.181 19.000 0.014 0.000 1.105 70 A HN 0.662 nan 8.150 nan 0.000 0.765 71 T N -3.247 111.318 114.554 0.018 0.000 3.069 71 T HA 0.457 4.807 4.350 0.001 0.000 0.252 71 T C 0.633 175.364 174.700 0.053 0.000 1.053 71 T CA 0.472 62.586 62.100 0.024 0.000 0.964 71 T CB 0.190 69.064 68.868 0.010 0.000 1.005 71 T HN 0.590 nan 8.240 nan 0.000 0.532 72 R N 0.502 121.050 120.500 0.080 0.000 2.698 72 R HA 0.865 5.205 4.340 0.001 0.000 0.275 72 R C -1.360 175.049 176.300 0.182 0.000 1.001 72 R CA -0.522 55.657 56.100 0.131 0.000 0.896 72 R CB 2.080 32.449 30.300 0.115 0.000 1.218 72 R HN 0.290 nan 8.270 nan 0.000 0.462 73 A N 0.526 123.505 122.820 0.265 0.000 2.609 73 A HA 0.901 5.222 4.320 0.001 0.000 0.291 73 A C -1.689 176.168 177.584 0.455 0.000 1.096 73 A CA -0.299 51.928 52.037 0.318 0.000 0.684 73 A CB 2.151 21.270 19.000 0.198 0.000 1.282 73 A HN 0.795 nan 8.150 nan 0.000 0.412 74 A N -0.491 122.580 122.820 0.418 0.000 2.539 74 A HA 1.012 5.333 4.320 0.001 0.000 0.296 74 A C -0.529 177.303 177.584 0.414 0.000 1.073 74 A CA -0.011 52.179 52.037 0.254 0.000 0.700 74 A CB 1.473 20.492 19.000 0.032 0.000 1.296 74 A HN 2.623 nan 8.150 nan 0.000 0.405 75 A N 0.744 123.743 122.820 0.298 0.000 2.488 75 A HA 0.760 5.080 4.320 0.001 0.000 0.298 75 A C -0.941 176.797 177.584 0.256 0.000 1.044 75 A CA -0.297 51.989 52.037 0.415 0.000 0.693 75 A CB 1.358 20.711 19.000 0.589 0.000 1.272 75 A HN 0.857 nan 8.150 nan 0.000 0.402 76 E N 0.902 121.260 120.200 0.264 0.000 2.222 76 E HA 0.728 5.079 4.350 0.001 0.000 0.267 76 E C -1.631 175.007 176.600 0.065 0.000 0.884 76 E CA -0.517 55.898 56.400 0.026 0.000 0.764 76 E CB 1.541 31.301 29.700 0.101 0.000 1.169 76 E HN 0.734 nan 8.360 nan 0.000 0.413 77 Y N -1.120 119.142 120.300 -0.064 0.000 2.750 77 Y HA 0.461 5.012 4.550 0.001 0.000 0.335 77 Y C -1.118 174.749 175.900 -0.056 0.000 1.252 77 Y CA -1.199 56.841 58.100 -0.101 0.000 1.064 77 Y CB 1.064 39.381 38.460 -0.239 0.000 1.321 77 Y HN 0.140 nan 8.280 nan 0.000 0.451 78 T N 2.060 116.698 114.554 0.139 0.000 2.758 78 T HA 0.564 4.914 4.350 0.001 0.000 0.285 78 T C -0.933 173.865 174.700 0.162 0.000 0.981 78 T CA -0.640 61.519 62.100 0.097 0.000 0.965 78 T CB 1.176 70.085 68.868 0.068 0.000 0.927 78 T HN 0.566 nan 8.240 nan 0.000 0.448 79 V N 5.531 125.537 119.914 0.154 0.000 2.383 79 V HA 0.355 4.475 4.120 0.001 0.000 0.275 79 V C 0.092 176.275 176.094 0.149 0.000 1.036 79 V CA -0.853 61.553 62.300 0.176 0.000 0.889 79 V CB 0.690 32.621 31.823 0.180 0.000 0.985 79 V HN 0.804 nan 8.190 nan 0.000 0.459 80 N N 4.137 122.886 118.700 0.082 0.000 2.407 80 N HA 0.692 5.432 4.740 0.001 0.000 0.277 80 N C -0.028 175.381 175.510 -0.168 0.000 0.995 80 N CA -0.156 52.874 53.050 -0.033 0.000 0.903 80 N CB 2.743 41.222 38.487 -0.013 0.000 1.218 80 N HN 0.815 nan 8.380 nan 0.000 0.487 81 G N 0.169 108.610 108.800 -0.597 0.000 2.721 81 G HA2 0.608 4.568 3.960 0.001 0.000 0.296 81 G HA3 0.608 4.568 3.960 0.001 0.000 0.296 81 G C -1.394 173.029 174.900 -0.795 0.000 1.383 81 G CA -0.307 44.342 45.100 -0.752 0.000 0.788 81 G HN 0.252 nan 8.290 nan 0.000 0.500 82 T N 0.074 114.479 114.554 -0.247 0.000 2.881 82 T HA 0.374 4.724 4.350 0.001 0.000 0.290 82 T C -1.648 173.325 174.700 0.454 0.000 1.000 82 T CA -0.280 61.870 62.100 0.082 0.000 0.978 82 T CB 1.577 70.471 68.868 0.044 0.000 0.997 82 T HN 0.410 nan 8.240 nan 0.000 0.443 83 Y N 4.284 124.834 120.300 0.417 0.000 2.535 83 Y HA 0.384 4.934 4.550 0.001 0.000 0.349 83 Y C 0.527 176.482 175.900 0.091 0.000 0.992 83 Y CA -1.539 56.786 58.100 0.375 0.000 1.248 83 Y CB -0.283 38.449 38.460 0.452 0.000 1.124 83 Y HN 0.642 nan 8.280 nan 0.000 0.520 84 L N 4.314 125.559 121.223 0.036 0.000 2.168 84 L HA 0.309 4.650 4.340 0.001 0.000 0.203 84 L C 0.841 177.499 176.870 -0.353 0.000 1.078 84 L CA 0.670 55.412 54.840 -0.164 0.000 0.780 84 L CB -0.268 41.694 42.059 -0.162 0.000 0.939 84 L HN 0.609 nan 8.230 nan 0.000 0.451 85 A N -0.902 121.624 122.820 -0.491 0.000 2.549 85 A HA 0.556 4.876 4.320 0.001 0.000 0.297 85 A C -0.449 176.856 177.584 -0.465 0.000 1.061 85 A CA -0.452 51.272 52.037 -0.521 0.000 0.690 85 A CB 0.862 19.413 19.000 -0.748 0.000 1.287 85 A HN -0.023 nan 8.150 nan 0.000 0.402 86 T N 1.899 116.261 114.554 -0.319 0.000 2.902 86 T HA 0.218 4.568 4.350 0.001 0.000 0.301 86 T C -0.381 174.380 174.700 0.102 0.000 1.012 86 T CA 0.811 62.849 62.100 -0.103 0.000 1.151 86 T CB 0.109 68.958 68.868 -0.032 0.000 0.946 86 T HN 0.549 nan 8.240 nan 0.000 0.542 87 D N 2.576 123.160 120.400 0.307 0.000 2.329 87 D HA 0.353 4.994 4.640 0.001 0.000 0.232 87 D C 0.265 176.740 176.300 0.291 0.000 1.088 87 D CA -0.297 53.891 54.000 0.313 0.000 0.835 87 D CB 0.558 41.584 40.800 0.376 0.000 1.078 87 D HN 0.697 nan 8.370 nan 0.000 0.495 88 E N 1.859 122.208 120.200 0.249 0.000 3.025 88 E HA 0.317 4.667 4.350 0.001 0.000 0.248 88 E C 1.324 178.024 176.600 0.167 0.000 0.938 88 E CA 0.504 57.012 56.400 0.180 0.000 0.958 88 E CB -0.828 28.960 29.700 0.147 0.000 0.898 88 E HN 0.893 nan 8.360 nan 0.000 0.537 89 G N 1.534 110.426 108.800 0.152 0.000 2.194 89 G HA2 -0.210 3.751 3.960 0.001 0.000 0.236 89 G HA3 -0.210 3.751 3.960 0.001 0.000 0.236 89 G C 0.465 175.469 174.900 0.174 0.000 0.987 89 G CA 0.231 45.414 45.100 0.138 0.000 0.635 89 G HN 0.802 nan 8.290 nan 0.000 0.520 90 L N 1.000 122.366 121.223 0.238 0.000 2.365 90 L HA 0.576 4.916 4.340 0.001 0.000 0.267 90 L C -1.513 175.549 176.870 0.321 0.000 1.033 90 L CA -2.358 52.674 54.840 0.321 0.000 0.802 90 L CB 0.980 43.291 42.059 0.419 0.000 1.267 90 L HN -0.094 nan 8.230 nan 0.000 0.457 91 P HA 0.017 nan 4.420 nan 0.000 0.274 91 P C -0.916 176.572 177.300 0.312 0.000 1.260 91 P CA -0.448 62.800 63.100 0.246 0.000 0.793 91 P CB 0.349 32.136 31.700 0.146 0.000 1.048 92 E N 0.210 120.499 120.200 0.147 0.000 2.376 92 E HA 0.284 4.634 4.350 0.001 0.000 0.266 92 E C -0.564 175.981 176.600 -0.092 0.000 1.009 92 E CA -0.596 55.821 56.400 0.027 0.000 0.902 92 E CB 0.302 30.002 29.700 -0.001 0.000 0.972 92 E HN 0.439 nan 8.360 nan 0.000 0.439 93 A N 4.980 127.542 122.820 -0.431 0.000 2.409 93 A HA 0.216 4.537 4.320 0.001 0.000 0.262 93 A C 0.179 177.572 177.584 -0.318 0.000 1.113 93 A CA -0.130 51.425 52.037 -0.804 0.000 0.790 93 A CB 0.315 18.651 19.000 -1.105 0.000 1.046 93 A HN 0.852 nan 8.150 nan 0.000 0.496 94 R N 1.130 121.520 120.500 -0.183 0.000 2.582 94 R HA 0.125 4.466 4.340 0.001 0.000 0.453 94 R C -0.633 175.645 176.300 -0.037 0.000 0.969 94 R CA -0.365 55.684 56.100 -0.084 0.000 1.113 94 R CB 0.517 30.793 30.300 -0.040 0.000 1.507 94 R HN 0.755 nan 8.270 nan 0.000 0.587 95 Q N -0.591 119.189 119.800 -0.033 0.000 2.502 95 Q HA -0.187 4.153 4.340 0.001 0.000 0.273 95 Q C -0.857 175.190 176.000 0.078 0.000 1.127 95 Q CA 1.022 56.839 55.803 0.023 0.000 0.952 95 Q CB -2.070 26.663 28.738 -0.008 0.000 1.333 95 Q HN 0.439 nan 8.270 nan 0.000 0.494 96 Q N 0.766 120.649 119.800 0.139 0.000 2.364 96 Q HA 0.393 4.733 4.340 0.001 0.000 0.267 96 Q C 0.580 176.707 176.000 0.213 0.000 0.999 96 Q CA 0.379 56.276 55.803 0.156 0.000 0.886 96 Q CB 0.781 29.619 28.738 0.168 0.000 1.243 96 Q HN 0.368 nan 8.270 nan 0.000 0.415 97 S N 1.742 117.512 115.700 0.116 0.000 2.616 97 S HA 0.737 5.207 4.470 0.001 0.000 0.277 97 S C -0.918 173.759 174.600 0.128 0.000 1.234 97 S CA -0.689 57.535 58.200 0.041 0.000 1.028 97 S CB 0.469 63.661 63.200 -0.014 0.000 0.988 97 S HN 0.562 nan 8.310 nan 0.000 0.522 98 Y N -1.254 119.108 120.300 0.103 0.000 2.597 98 Y HA 0.767 5.318 4.550 0.001 0.000 0.340 98 Y C -0.952 175.017 175.900 0.115 0.000 1.097 98 Y CA -1.226 56.932 58.100 0.097 0.000 1.037 98 Y CB 1.449 39.998 38.460 0.148 0.000 1.305 98 Y HN 0.848 nan 8.280 nan 0.000 0.463 99 K N 3.802 124.369 120.400 0.278 0.000 2.565 99 K HA 0.751 5.072 4.320 0.001 0.000 0.249 99 K C -2.157 174.571 176.600 0.213 0.000 0.958 99 K CA -0.735 55.665 56.287 0.190 0.000 0.806 99 K CB 1.932 34.489 32.500 0.095 0.000 1.194 99 K HN 1.004 nan 8.250 nan 0.000 0.434 100 L N 0.540 121.886 121.223 0.206 0.000 2.653 100 L HA 0.705 5.046 4.340 0.001 0.000 0.257 100 L C -3.055 173.871 176.870 0.092 0.000 0.969 100 L CA -2.145 52.790 54.840 0.158 0.000 0.869 100 L CB 2.130 44.314 42.059 0.209 0.000 1.439 100 L HN 0.356 nan 8.230 nan 0.000 0.414 101 P HA 0.574 nan 4.420 nan 0.000 0.274 101 P C -1.025 176.240 177.300 -0.058 0.000 1.231 101 P CA -0.121 62.965 63.100 -0.023 0.000 0.790 101 P CB 1.486 33.179 31.700 -0.012 0.000 0.951 102 A N 0.872 123.535 122.820 -0.262 0.000 2.609 102 A HA 0.823 5.143 4.320 0.001 0.000 0.291 102 A C -0.898 176.316 177.584 -0.617 0.000 1.096 102 A CA -0.349 51.497 52.037 -0.318 0.000 0.684 102 A CB 1.586 20.421 19.000 -0.276 0.000 1.282 102 A HN 0.604 nan 8.150 nan 0.000 0.412 103 G N -0.154 108.454 108.800 -0.320 0.000 2.682 103 G HA2 0.611 4.571 3.960 0.001 0.000 0.300 103 G HA3 0.611 4.571 3.960 0.001 0.000 0.300 103 G C -1.043 173.800 174.900 -0.095 0.000 1.391 103 G CA -0.246 44.693 45.100 -0.270 0.000 0.990 103 G HN 0.936 nan 8.290 nan 0.000 0.501 104 S N -0.212 115.402 115.700 -0.144 0.000 2.542 104 S HA 0.787 5.257 4.470 0.001 0.000 0.293 104 S C -1.394 172.829 174.600 -0.627 0.000 1.089 104 S CA -0.415 57.658 58.200 -0.211 0.000 0.961 104 S CB 1.322 64.567 63.200 0.075 0.000 1.062 104 S HN 0.421 nan 8.310 nan 0.000 0.483 105 F N 1.577 121.319 119.950 -0.348 0.000 2.532 105 F HA 0.732 5.259 4.527 0.000 0.000 0.321 105 F C -0.691 174.768 175.800 -0.569 0.000 1.089 105 F CA -0.775 57.075 58.000 -0.250 0.000 0.926 105 F CB 1.291 40.244 39.000 -0.078 0.000 1.168 105 F HN 0.435 nan 8.300 nan 0.000 0.459 106 F N 0.533 120.580 119.950 0.162 0.000 2.588 106 F HA 0.491 5.018 4.527 -0.000 0.000 0.310 106 F C -0.705 175.111 175.800 0.027 0.000 1.082 106 F CA -1.055 56.962 58.000 0.027 0.000 0.929 106 F CB 1.664 40.634 39.000 -0.050 0.000 1.254 106 F HN 0.266 nan 8.300 nan 0.000 0.455 107 D N 1.999 122.504 120.400 0.175 0.000 2.252 107 D HA 0.746 5.387 4.640 0.001 0.000 0.245 107 D C -0.982 175.362 176.300 0.074 0.000 1.009 107 D CA -0.235 53.823 54.000 0.097 0.000 0.870 107 D CB 2.302 43.127 40.800 0.042 0.000 1.251 107 D HN 0.226 nan 8.370 nan 0.000 0.460 108 L N 0.699 121.947 121.223 0.040 0.000 2.409 108 L HA 0.565 4.906 4.340 0.001 0.000 0.262 108 L C -0.324 176.546 176.870 -0.001 0.000 0.992 108 L CA -0.742 54.099 54.840 0.002 0.000 0.817 108 L CB 2.412 44.461 42.059 -0.017 0.000 1.350 108 L HN 0.164 nan 8.230 nan 0.000 0.411 109 R N 1.229 121.722 120.500 -0.011 0.000 2.564 109 R HA 0.353 4.694 4.340 0.001 0.000 0.284 109 R C -1.187 175.104 176.300 -0.015 0.000 1.031 109 R CA -0.426 55.669 56.100 -0.010 0.000 0.904 109 R CB 1.360 31.657 30.300 -0.006 0.000 1.199 109 R HN 0.750 nan 8.270 nan 0.000 0.443 110 D N 3.108 123.501 120.400 -0.013 0.000 2.811 110 D HA -0.190 4.451 4.640 0.001 0.000 0.231 110 D C 0.721 177.010 176.300 -0.018 0.000 1.157 110 D CA 2.132 56.124 54.000 -0.013 0.000 0.716 110 D CB -0.986 39.807 40.800 -0.012 0.000 1.077 110 D HN 1.075 nan 8.370 nan 0.000 0.428 111 G N -1.602 107.185 108.800 -0.022 0.000 2.176 111 G HA2 -0.299 3.662 3.960 0.001 0.000 0.253 111 G HA3 -0.299 3.662 3.960 0.001 0.000 0.253 111 G C 0.222 175.093 174.900 -0.050 0.000 0.979 111 G CA 0.396 45.477 45.100 -0.031 0.000 0.641 111 G HN 0.486 nan 8.290 nan 0.000 0.530 112 L N 0.546 121.739 121.223 -0.051 0.000 2.334 112 L HA 0.615 4.955 4.340 0.001 0.000 0.273 112 L C 0.789 177.611 176.870 -0.080 0.000 1.013 112 L CA -1.337 53.461 54.840 -0.069 0.000 0.816 112 L CB 1.830 43.857 42.059 -0.053 0.000 1.278 112 L HN 0.003 nan 8.230 nan 0.000 0.431 113 I N 1.618 122.113 120.570 -0.124 0.000 2.517 113 I HA -0.025 4.146 4.170 0.001 0.000 0.285 113 I C 1.236 177.310 176.117 -0.072 0.000 1.106 113 I CA 0.309 61.538 61.300 -0.118 0.000 1.402 113 I CB 1.068 38.934 38.000 -0.223 0.000 1.399 113 I HN 0.776 nan 8.210 nan 0.000 0.535 114 T N 3.050 117.592 114.554 -0.020 0.000 3.001 114 T HA 0.195 4.546 4.350 0.001 0.000 0.251 114 T C 0.579 175.296 174.700 0.028 0.000 1.040 114 T CA -0.278 61.821 62.100 -0.002 0.000 0.985 114 T CB 0.287 69.160 68.868 0.008 0.000 1.011 114 T HN 0.615 nan 8.240 nan 0.000 0.509 115 R N -0.098 120.424 120.500 0.037 0.000 2.604 115 R HA 0.648 4.988 4.340 0.001 0.000 0.270 115 R C -2.548 173.760 176.300 0.014 0.000 1.052 115 R CA -0.718 55.408 56.100 0.042 0.000 0.902 115 R CB 2.547 32.838 30.300 -0.015 0.000 1.233 115 R HN 0.092 nan 8.270 nan 0.000 0.455 116 V N 3.076 122.984 119.914 -0.010 0.000 2.668 116 V HA 0.648 4.768 4.120 0.001 0.000 0.304 116 V C -1.600 174.436 176.094 -0.097 0.000 1.071 116 V CA -0.062 62.138 62.300 -0.166 0.000 0.894 116 V CB 2.398 34.154 31.823 -0.111 0.000 1.008 116 V HN 0.918 nan 8.190 nan 0.000 0.425 117 T N 4.459 118.848 114.554 -0.274 0.000 2.886 117 T HA 0.638 4.988 4.350 0.001 0.000 0.292 117 T C -0.596 173.930 174.700 -0.290 0.000 1.012 117 T CA -0.489 61.464 62.100 -0.246 0.000 0.982 117 T CB 1.780 70.456 68.868 -0.319 0.000 1.018 117 T HN 0.725 nan 8.240 nan 0.000 0.451 118 T N 2.775 117.162 114.554 -0.278 0.000 2.848 118 T HA 0.634 4.984 4.350 0.001 0.000 0.285 118 T C -1.422 173.151 174.700 -0.211 0.000 0.995 118 T CA -0.542 61.485 62.100 -0.123 0.000 0.970 118 T CB 0.734 69.673 68.868 0.118 0.000 0.976 118 T HN 0.447 nan 8.240 nan 0.000 0.441 119 Y N 1.985 122.353 120.300 0.115 0.000 2.524 119 Y HA 0.727 5.277 4.550 0.001 0.000 0.344 119 Y C -0.351 175.600 175.900 0.085 0.000 1.012 119 Y CA -1.075 57.033 58.100 0.013 0.000 1.068 119 Y CB 1.692 40.159 38.460 0.012 0.000 1.249 119 Y HN 0.792 nan 8.280 nan 0.000 0.468 120 Y N -1.396 118.985 120.300 0.136 0.000 2.702 120 Y HA 0.378 4.929 4.550 0.000 0.000 0.336 120 Y C -1.407 174.520 175.900 0.046 0.000 1.203 120 Y CA -1.643 56.480 58.100 0.039 0.000 1.072 120 Y CB 0.905 39.350 38.460 -0.024 0.000 1.327 120 Y HN 0.503 nan 8.280 nan 0.000 0.456 121 N N 2.255 121.059 118.700 0.173 0.000 2.421 121 N HA 0.042 4.782 4.740 0.001 0.000 0.260 121 N C 0.352 175.998 175.510 0.226 0.000 1.173 121 N CA -0.001 53.116 53.050 0.111 0.000 0.960 121 N CB 1.006 39.557 38.487 0.107 0.000 1.273 121 N HN 0.908 nan 8.380 nan 0.000 0.497 122 L N 3.409 124.681 121.223 0.083 0.000 2.093 122 L HA -0.051 4.290 4.340 0.001 0.000 0.208 122 L C 1.914 178.933 176.870 0.248 0.000 1.085 122 L CA 1.630 56.607 54.840 0.228 0.000 0.755 122 L CB -0.654 41.437 42.059 0.053 0.000 0.904 122 L HN 0.424 nan 8.230 nan 0.000 0.435 123 S N -0.481 115.301 115.700 0.138 0.000 2.370 123 S HA -0.237 4.234 4.470 0.001 0.000 0.226 123 S C 1.652 176.323 174.600 0.118 0.000 1.033 123 S CA 1.518 59.784 58.200 0.110 0.000 1.011 123 S CB -0.496 62.741 63.200 0.062 0.000 0.852 123 S HN 0.682 nan 8.310 nan 0.000 0.457 124 D N -0.184 120.298 120.400 0.136 0.000 2.117 124 D HA -0.138 4.502 4.640 0.001 0.000 0.198 124 D C 1.609 177.991 176.300 0.136 0.000 0.982 124 D CA 1.009 55.080 54.000 0.119 0.000 0.828 124 D CB -0.228 40.648 40.800 0.125 0.000 0.967 124 D HN 0.520 nan 8.370 nan 0.000 0.464 125 W N 0.920 122.243 121.300 0.039 0.000 2.338 125 W HA -0.092 4.569 4.660 0.002 0.000 0.304 125 W C 1.964 178.461 176.519 -0.037 0.000 1.212 125 W CA 1.474 58.802 57.345 -0.028 0.000 1.264 125 W CB -0.341 29.067 29.460 -0.088 0.000 1.142 125 W HN -0.004 nan 8.180 nan 0.000 0.512 126 I N 0.554 121.160 120.570 0.059 0.000 2.286 126 I HA -0.344 3.827 4.170 0.001 0.000 0.248 126 I C 2.615 178.627 176.117 -0.176 0.000 1.115 126 I CA 1.780 63.016 61.300 -0.107 0.000 1.392 126 I CB -0.894 37.164 38.000 0.096 0.000 1.065 126 I HN -0.107 nan 8.210 nan 0.000 0.418 127 K N 0.612 120.959 120.400 -0.088 0.000 2.025 127 K HA -0.177 4.143 4.320 0.001 0.000 0.207 127 K C 1.951 178.481 176.600 -0.117 0.000 1.049 127 K CA 1.561 57.807 56.287 -0.069 0.000 0.933 127 K CB -0.457 32.033 32.500 -0.017 0.000 0.714 127 K HN 0.485 nan 8.250 nan 0.000 0.438 128 Q N 0.063 119.765 119.800 -0.163 0.000 2.096 128 Q HA -0.107 4.234 4.340 0.001 0.000 0.204 128 Q C 2.202 178.076 176.000 -0.210 0.000 0.982 128 Q CA 2.133 57.843 55.803 -0.156 0.000 0.850 128 Q CB -0.332 28.332 28.738 -0.125 0.000 0.901 128 Q HN 0.589 nan 8.270 nan 0.000 0.422 129 V N -3.400 116.259 119.914 -0.424 0.000 3.306 129 V HA 0.062 4.183 4.120 0.001 0.000 0.264 129 V C 1.538 177.528 176.094 -0.173 0.000 1.149 129 V CA 1.059 63.152 62.300 -0.344 0.000 1.143 129 V CB 0.412 31.835 31.823 -0.667 0.000 0.767 129 V HN 0.058 nan 8.190 nan 0.000 0.476 130 S N 0.658 116.260 115.700 -0.163 0.000 2.524 130 S HA 0.537 5.008 4.470 0.001 0.000 0.216 130 S C 1.297 175.869 174.600 -0.047 0.000 0.987 130 S CA 0.450 58.603 58.200 -0.077 0.000 0.909 130 S CB 0.024 63.187 63.200 -0.063 0.000 0.781 130 S HN 0.882 nan 8.310 nan 0.000 0.521 131 A N 0.000 122.788 122.820 -0.054 0.000 2.254 131 A HA 0.000 4.320 4.320 0.001 0.000 0.244 131 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 131 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486