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 1s1i_1_P DATA FIRST_RESID 2 DATA SEQUENCE NLRTQKRLAA SVVGVGKRKV WLDPNETSEI AQANSRNAIR KLVKNGTIVK DATA SEQUENCE KAVTVHSKSR TRAHAQSKRE GRHSGYGKRK GTREARLPSQ VVWIRRLRVL DATA SEQUENCE RRLLAKYRDA GKIDKHLYHV LYKESKGNAF KHKRALVEHI I 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.504 175.510 -0.010 0.000 1.280 2 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 2 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 3 L N 3.086 124.301 121.223 -0.014 0.000 2.828 3 L HA 0.391 4.731 4.340 -0.000 0.000 0.233 3 L C 1.218 178.069 176.870 -0.032 0.000 1.250 3 L CA -0.286 54.546 54.840 -0.014 0.000 1.125 3 L CB 0.424 42.480 42.059 -0.005 0.000 1.432 3 L HN 0.432 nan 8.230 nan 0.000 0.444 4 R N -1.088 119.393 120.500 -0.031 0.000 2.093 4 R HA -0.100 4.240 4.340 -0.000 0.000 0.224 4 R C 1.992 178.269 176.300 -0.038 0.000 1.101 4 R CA 1.646 57.721 56.100 -0.041 0.000 0.979 4 R CB -1.465 28.816 30.300 -0.033 0.000 0.877 4 R HN 0.392 nan 8.270 nan 0.000 0.441 5 T N -0.764 113.777 114.554 -0.022 0.000 2.788 5 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 5 T C 1.844 176.539 174.700 -0.010 0.000 1.044 5 T CA 1.162 63.255 62.100 -0.013 0.000 1.139 5 T CB -0.355 68.511 68.868 -0.004 0.000 0.867 5 T HN 0.531 nan 8.240 nan 0.000 0.454 6 Q N 1.401 121.196 119.800 -0.007 0.000 2.124 6 Q HA 0.006 4.345 4.340 -0.000 0.000 0.202 6 Q C 2.314 178.307 176.000 -0.012 0.000 0.977 6 Q CA 1.312 57.121 55.803 0.011 0.000 0.850 6 Q CB -0.409 28.344 28.738 0.026 0.000 0.901 6 Q HN 0.360 nan 8.270 nan 0.000 0.429 7 K N 0.452 120.812 120.400 -0.066 0.000 2.211 7 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 7 K C 1.775 178.326 176.600 -0.082 0.000 1.050 7 K CA 0.744 56.952 56.287 -0.131 0.000 0.945 7 K CB 0.040 32.455 32.500 -0.141 0.000 0.732 7 K HN 0.131 nan 8.250 nan 0.000 0.451 8 R N 0.765 121.240 120.500 -0.041 0.000 2.070 8 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 8 R C 1.907 178.205 176.300 -0.004 0.000 1.138 8 R CA 0.825 56.911 56.100 -0.023 0.000 0.936 8 R CB -0.892 29.402 30.300 -0.010 0.000 0.839 8 R HN 0.202 nan 8.270 nan 0.000 0.429 9 L N -1.059 120.174 121.223 0.017 0.000 2.867 9 L HA 0.224 4.564 4.340 -0.000 0.000 0.158 9 L C 1.365 178.281 176.870 0.077 0.000 1.387 9 L CA 0.382 55.251 54.840 0.049 0.000 1.696 9 L CB -0.485 41.611 42.059 0.062 0.000 2.480 9 L HN 0.401 nan 8.230 nan 0.000 0.522 10 A N -0.345 122.583 122.820 0.179 0.000 5.691 10 A HA -0.234 4.086 4.320 -0.000 0.000 0.271 10 A C 0.515 178.244 177.584 0.242 0.000 2.133 10 A CA 0.260 52.509 52.037 0.353 0.000 0.713 10 A CB -2.139 16.932 19.000 0.119 0.000 1.115 10 A HN 1.395 nan 8.150 nan 0.000 0.356 11 A N -0.762 122.140 122.820 0.137 0.000 2.540 11 A HA 0.478 4.798 4.320 -0.000 0.000 0.268 11 A C 1.125 178.747 177.584 0.063 0.000 1.061 11 A CA 2.033 54.129 52.037 0.097 0.000 0.821 11 A CB -0.981 18.020 19.000 0.003 0.000 0.970 11 A HN 2.518 nan 8.150 nan 0.000 0.524 12 S N 0.138 115.887 115.700 0.081 0.000 7.287 12 S HA -0.118 4.352 4.470 -0.000 0.000 0.061 12 S C 0.138 174.778 174.600 0.067 0.000 1.539 12 S CA 0.109 58.344 58.200 0.058 0.000 0.914 12 S CB -0.756 62.474 63.200 0.049 0.000 0.894 12 S HN 1.719 nan 8.310 nan 0.000 0.538 13 V N 3.649 123.605 119.914 0.069 0.000 2.324 13 V HA 0.555 4.675 4.120 -0.000 0.000 0.244 13 V C 0.010 176.159 176.094 0.092 0.000 1.144 13 V CA 1.469 63.807 62.300 0.062 0.000 1.158 13 V CB -0.544 31.307 31.823 0.047 0.000 1.254 13 V HN 0.627 nan 8.190 nan 0.000 0.492 14 V N 4.499 124.470 119.914 0.095 0.000 4.573 14 V HA 0.292 4.412 4.120 -0.000 0.000 0.157 14 V C 1.358 177.507 176.094 0.092 0.000 1.413 14 V CA 0.356 62.729 62.300 0.122 0.000 0.833 14 V CB -0.882 31.104 31.823 0.272 0.000 0.926 14 V HN 1.188 nan 8.190 nan 0.000 0.613 15 G N 1.374 110.226 108.800 0.087 0.000 2.132 15 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.228 15 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.228 15 G C -0.018 174.921 174.900 0.065 0.000 1.000 15 G CA 0.827 45.964 45.100 0.061 0.000 0.693 15 G HN 1.682 nan 8.290 nan 0.000 0.515 16 V N -2.364 117.602 119.914 0.087 0.000 3.284 16 V HA 1.038 5.158 4.120 -0.000 0.000 0.309 16 V C 1.141 177.263 176.094 0.047 0.000 1.190 16 V CA -0.315 62.031 62.300 0.077 0.000 1.038 16 V CB 1.274 33.169 31.823 0.120 0.000 1.198 16 V HN 1.245 nan 8.190 nan 0.000 0.465 17 G N -0.004 108.812 108.800 0.027 0.000 2.599 17 G HA2 0.369 4.329 3.960 -0.000 0.000 0.264 17 G HA3 0.369 4.329 3.960 -0.000 0.000 0.264 17 G C 0.431 175.315 174.900 -0.026 0.000 1.200 17 G CA -0.567 44.534 45.100 0.002 0.000 0.896 17 G HN 0.787 nan 8.290 nan 0.000 0.536 18 K N 0.351 120.725 120.400 -0.044 0.000 2.097 18 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 18 K C 2.496 179.030 176.600 -0.110 0.000 1.050 18 K CA 1.157 57.396 56.287 -0.081 0.000 0.938 18 K CB -0.247 32.215 32.500 -0.063 0.000 0.718 18 K HN 0.626 nan 8.250 nan 0.000 0.442 19 R N 2.236 122.691 120.500 -0.074 0.000 2.075 19 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 19 R C 0.453 176.702 176.300 -0.086 0.000 1.126 19 R CA 1.200 57.256 56.100 -0.075 0.000 0.963 19 R CB -0.887 29.387 30.300 -0.043 0.000 0.858 19 R HN 0.025 nan 8.270 nan 0.000 0.435 20 K N 1.322 121.688 120.400 -0.057 0.000 2.244 20 K HA 0.474 4.794 4.320 -0.000 0.000 0.263 20 K C -1.006 175.563 176.600 -0.052 0.000 1.103 20 K CA -0.737 55.531 56.287 -0.031 0.000 0.966 20 K CB 1.499 34.013 32.500 0.024 0.000 1.429 20 K HN 0.076 nan 8.250 nan 0.000 0.434 21 V N 4.691 124.463 119.914 -0.237 0.000 2.624 21 V HA 0.476 4.596 4.120 -0.000 0.000 0.294 21 V C -1.071 174.543 176.094 -0.800 0.000 1.077 21 V CA -0.978 60.869 62.300 -0.755 0.000 0.905 21 V CB 0.200 31.303 31.823 -1.201 0.000 1.025 21 V HN 0.801 nan 8.190 nan 0.000 0.440 22 W N 6.080 127.380 121.300 -0.000 0.000 2.026 22 W HA 0.419 5.079 4.660 0.000 0.000 0.349 22 W C -0.386 176.133 176.519 -0.000 0.000 1.329 22 W CA 0.247 57.592 57.345 -0.001 0.000 1.423 22 W CB 0.073 29.532 29.460 -0.000 0.000 1.324 22 W HN 0.701 nan 8.180 nan 0.000 0.671 23 L N -0.697 120.627 121.223 0.169 0.000 2.630 23 L HA 0.152 4.492 4.340 -0.000 0.000 0.258 23 L C 0.736 177.758 176.870 0.253 0.000 1.072 23 L CA -0.673 54.264 54.840 0.162 0.000 0.885 23 L CB 1.805 43.865 42.059 0.002 0.000 1.502 23 L HN 0.663 nan 8.230 nan 0.000 0.406 24 D N 0.522 121.031 120.400 0.181 0.000 2.081 24 D HA 0.015 4.655 4.640 -0.000 0.000 0.194 24 D C -1.747 174.608 176.300 0.091 0.000 0.986 24 D CA 1.532 55.609 54.000 0.128 0.000 0.837 24 D CB -0.543 40.306 40.800 0.083 0.000 0.985 24 D HN 0.350 nan 8.370 nan 0.000 0.448 25 P HA 0.202 nan 4.420 nan 0.000 0.302 25 P C -0.194 177.130 177.300 0.041 0.000 1.307 25 P CA 0.094 63.223 63.100 0.049 0.000 0.754 25 P CB 0.277 31.996 31.700 0.032 0.000 1.298 26 N N -2.595 116.124 118.700 0.031 0.000 2.965 26 N HA -0.212 4.528 4.740 -0.000 0.000 0.232 26 N C -0.809 174.718 175.510 0.028 0.000 0.913 26 N CA 0.830 53.895 53.050 0.025 0.000 0.981 26 N CB -1.629 36.870 38.487 0.020 0.000 1.077 26 N HN 0.543 nan 8.380 nan 0.000 0.589 27 E N 0.188 120.411 120.200 0.039 0.000 3.167 27 E HA 0.281 4.631 4.350 -0.000 0.000 0.212 27 E C -0.345 176.285 176.600 0.049 0.000 1.143 27 E CA -0.214 56.211 56.400 0.041 0.000 1.002 27 E CB 0.947 30.675 29.700 0.046 0.000 1.315 27 E HN 0.296 nan 8.360 nan 0.000 0.422 28 T N -1.054 113.521 114.554 0.036 0.000 3.010 28 T HA -0.023 4.327 4.350 -0.000 0.000 0.257 28 T C 1.683 176.400 174.700 0.028 0.000 1.020 28 T CA 0.050 62.171 62.100 0.034 0.000 0.938 28 T CB 0.433 69.315 68.868 0.024 0.000 1.049 28 T HN 0.155 nan 8.240 nan 0.000 0.522 29 S N 1.895 117.610 115.700 0.025 0.000 2.335 29 S HA -0.042 4.428 4.470 -0.000 0.000 0.217 29 S C 1.039 175.654 174.600 0.024 0.000 1.032 29 S CA 0.668 58.880 58.200 0.020 0.000 0.985 29 S CB -0.194 63.016 63.200 0.016 0.000 0.896 29 S HN 0.601 nan 8.310 nan 0.000 0.445 30 E N 2.089 122.305 120.200 0.027 0.000 2.366 30 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 30 E C 0.282 176.910 176.600 0.047 0.000 1.051 30 E CA -0.369 56.050 56.400 0.032 0.000 0.884 30 E CB 0.039 29.756 29.700 0.027 0.000 1.006 30 E HN 0.840 nan 8.360 nan 0.000 0.417 31 I N -1.481 119.123 120.570 0.057 0.000 8.444 31 I HA -0.120 4.050 4.170 -0.000 0.000 0.126 31 I C -0.113 176.035 176.117 0.051 0.000 1.836 31 I CA 1.345 62.690 61.300 0.075 0.000 2.074 31 I CB -1.633 36.441 38.000 0.122 0.000 3.795 31 I HN 1.240 nan 8.210 nan 0.000 0.181 32 A N 2.779 125.622 122.820 0.039 0.000 3.570 32 A HA -0.025 4.295 4.320 -0.000 0.000 0.199 32 A C 0.300 177.898 177.584 0.024 0.000 1.297 32 A CA 0.460 52.512 52.037 0.026 0.000 1.173 32 A CB -1.238 17.775 19.000 0.022 0.000 0.811 32 A HN 1.774 nan 8.150 nan 0.000 0.391 33 Q N 1.908 121.722 119.800 0.023 0.000 2.301 33 Q HA 0.529 4.869 4.340 -0.000 0.000 0.262 33 Q C 0.228 176.244 176.000 0.026 0.000 1.168 33 Q CA 0.988 56.803 55.803 0.020 0.000 0.908 33 Q CB 0.151 28.899 28.738 0.017 0.000 1.348 33 Q HN 1.424 nan 8.270 nan 0.000 0.441 34 A N 3.998 126.835 122.820 0.028 0.000 2.597 34 A HA 0.338 4.658 4.320 -0.000 0.000 0.191 34 A C 0.519 178.118 177.584 0.025 0.000 1.336 34 A CA 0.445 52.502 52.037 0.033 0.000 1.516 34 A CB 0.285 19.311 19.000 0.044 0.000 1.849 34 A HN 0.814 nan 8.150 nan 0.000 0.640 35 N N -1.259 117.456 118.700 0.025 0.000 2.979 35 N HA -0.146 4.594 4.740 -0.000 0.000 0.234 35 N C -0.405 175.116 175.510 0.019 0.000 0.938 35 N CA 1.109 54.170 53.050 0.019 0.000 0.961 35 N CB -1.095 37.400 38.487 0.015 0.000 1.089 35 N HN 0.849 nan 8.380 nan 0.000 0.576 36 S N -1.019 114.695 115.700 0.023 0.000 2.533 36 S HA 0.558 5.028 4.470 -0.000 0.000 0.271 36 S C 0.592 175.208 174.600 0.026 0.000 1.143 36 S CA -0.623 57.590 58.200 0.021 0.000 0.891 36 S CB 1.495 64.705 63.200 0.016 0.000 1.105 36 S HN 0.227 nan 8.310 nan 0.000 0.468 37 R N 2.810 123.325 120.500 0.025 0.000 2.096 37 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 37 R C 2.050 178.366 176.300 0.026 0.000 1.127 37 R CA 1.957 58.075 56.100 0.030 0.000 0.968 37 R CB -1.237 29.078 30.300 0.025 0.000 0.861 37 R HN 0.812 nan 8.270 nan 0.000 0.440 38 N N 0.856 119.568 118.700 0.019 0.000 2.188 38 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 38 N C 1.524 177.043 175.510 0.015 0.000 1.018 38 N CA 1.538 54.596 53.050 0.014 0.000 0.858 38 N CB -0.447 38.045 38.487 0.009 0.000 0.989 38 N HN 0.164 nan 8.380 nan 0.000 0.426 39 A N 0.873 123.704 122.820 0.020 0.000 1.902 39 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 39 A C 1.035 178.637 177.584 0.030 0.000 1.181 39 A CA 0.777 52.827 52.037 0.022 0.000 0.623 39 A CB -0.513 18.502 19.000 0.025 0.000 0.818 39 A HN 0.252 nan 8.150 nan 0.000 0.443 40 I N 0.601 121.198 120.570 0.043 0.000 2.241 40 I HA 0.384 4.554 4.170 -0.000 0.000 0.294 40 I C -0.262 175.884 176.117 0.049 0.000 1.145 40 I CA 0.218 61.558 61.300 0.066 0.000 1.261 40 I CB -0.036 38.025 38.000 0.102 0.000 1.475 40 I HN 0.126 nan 8.210 nan 0.000 0.533 41 R N 5.017 125.527 120.500 0.016 0.000 2.106 41 R HA -0.002 4.338 4.340 -0.000 0.000 0.272 41 R C 0.145 176.437 176.300 -0.014 0.000 0.947 41 R CA -0.169 55.926 56.100 -0.009 0.000 0.724 41 R CB -0.770 29.532 30.300 0.004 0.000 1.577 41 R HN 0.588 nan 8.270 nan 0.000 0.316 42 K N 0.379 120.763 120.400 -0.026 0.000 2.782 42 K HA 0.045 4.365 4.320 -0.000 0.000 0.227 42 K C 1.058 177.636 176.600 -0.036 0.000 2.633 42 K CA 0.802 57.075 56.287 -0.024 0.000 1.469 42 K CB -0.695 31.800 32.500 -0.008 0.000 2.888 42 K HN 0.198 nan 8.250 nan 0.000 0.432 43 L N 1.188 122.395 121.223 -0.027 0.000 2.275 43 L HA 0.132 4.472 4.340 -0.000 0.000 0.215 43 L C 2.078 178.890 176.870 -0.096 0.000 1.119 43 L CA 1.498 56.317 54.840 -0.035 0.000 0.790 43 L CB -0.747 41.316 42.059 0.007 0.000 0.919 43 L HN 0.056 nan 8.230 nan 0.000 0.443 44 V N 0.881 120.727 119.914 -0.113 0.000 2.358 44 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 44 V C 2.854 178.839 176.094 -0.182 0.000 1.047 44 V CA 2.333 64.504 62.300 -0.215 0.000 1.035 44 V CB -0.279 31.432 31.823 -0.186 0.000 0.658 44 V HN 0.667 nan 8.190 nan 0.000 0.452 45 K N 0.579 120.913 120.400 -0.110 0.000 2.001 45 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 45 K C 1.168 177.717 176.600 -0.085 0.000 1.048 45 K CA 1.642 57.876 56.287 -0.087 0.000 0.932 45 K CB -0.269 32.197 32.500 -0.056 0.000 0.715 45 K HN 0.601 nan 8.250 nan 0.000 0.437 46 N N 0.531 119.187 118.700 -0.073 0.000 2.421 46 N HA 0.078 4.818 4.740 -0.000 0.000 0.260 46 N C -0.721 174.735 175.510 -0.090 0.000 1.173 46 N CA -0.217 52.795 53.050 -0.063 0.000 0.960 46 N CB 0.814 39.276 38.487 -0.041 0.000 1.273 46 N HN 0.316 nan 8.380 nan 0.000 0.497 47 G N 2.198 110.937 108.800 -0.102 0.000 2.178 47 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.276 47 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.276 47 G C 0.686 175.513 174.900 -0.121 0.000 1.038 47 G CA 0.079 45.094 45.100 -0.142 0.000 1.177 47 G HN 0.619 nan 8.290 nan 0.000 0.396 48 T N 1.372 115.826 114.554 -0.167 0.000 3.073 48 T HA 0.183 4.533 4.350 -0.000 0.000 0.264 48 T C 0.408 175.017 174.700 -0.153 0.000 0.893 48 T CA -0.049 62.002 62.100 -0.081 0.000 0.863 48 T CB 0.190 69.048 68.868 -0.016 0.000 1.247 48 T HN 0.232 nan 8.240 nan 0.000 0.546 49 I N 3.350 123.582 120.570 -0.564 0.000 2.555 49 I HA 0.553 4.723 4.170 -0.000 0.000 0.275 49 I C -1.026 173.882 176.117 -2.014 0.000 1.082 49 I CA -0.674 59.660 61.300 -1.610 0.000 1.167 49 I CB 0.797 38.395 38.000 -0.671 0.000 1.312 49 I HN -0.016 nan 8.210 nan 0.000 0.493 50 V N 4.839 123.725 119.914 -1.714 0.000 2.789 50 V HA 0.465 4.585 4.120 -0.000 0.000 0.300 50 V C -0.460 175.689 176.094 0.091 0.000 1.184 50 V CA -0.738 61.098 62.300 -0.773 0.000 0.930 50 V CB 3.112 34.728 31.823 -0.344 0.000 1.041 50 V HN 0.523 nan 8.190 nan 0.000 0.430 51 K N 4.492 125.124 120.400 0.387 0.000 2.443 51 K HA 0.917 5.237 4.320 -0.000 0.000 0.251 51 K C -0.514 176.224 176.600 0.230 0.000 0.972 51 K CA -0.590 55.991 56.287 0.490 0.000 0.833 51 K CB 2.150 34.998 32.500 0.580 0.000 1.317 51 K HN 0.689 nan 8.250 nan 0.000 0.441 52 K N 0.096 120.590 120.400 0.156 0.000 1.648 52 K HA 0.494 4.814 4.320 -0.000 0.000 0.269 52 K C -0.891 175.750 176.600 0.068 0.000 0.680 52 K CA 0.154 56.498 56.287 0.094 0.000 0.380 52 K CB -0.826 31.713 32.500 0.064 0.000 2.362 52 K HN 1.059 nan 8.250 nan 0.000 0.814 53 A N 0.377 123.225 122.820 0.046 0.000 2.800 53 A HA -0.053 4.267 4.320 -0.000 0.000 0.292 53 A C 0.149 177.748 177.584 0.025 0.000 1.474 53 A CA 0.648 52.703 52.037 0.032 0.000 0.744 53 A CB -2.299 16.720 19.000 0.032 0.000 1.044 53 A HN 0.894 nan 8.150 nan 0.000 0.489 54 V N 1.430 121.360 119.914 0.026 0.000 2.881 54 V HA 0.614 4.734 4.120 -0.000 0.000 0.303 54 V C 1.304 177.406 176.094 0.014 0.000 1.070 54 V CA 0.630 62.943 62.300 0.022 0.000 1.074 54 V CB 1.417 33.256 31.823 0.027 0.000 1.012 54 V HN 1.499 nan 8.190 nan 0.000 0.482 55 T N 4.010 118.571 114.554 0.012 0.000 2.828 55 T HA 0.600 4.950 4.350 -0.000 0.000 0.290 55 T C -0.318 174.386 174.700 0.007 0.000 1.019 55 T CA -0.542 61.561 62.100 0.004 0.000 1.031 55 T CB 1.359 70.231 68.868 0.006 0.000 1.001 55 T HN 0.633 nan 8.240 nan 0.000 0.531 56 V N 1.916 121.820 119.914 -0.016 0.000 3.074 56 V HA 0.398 4.518 4.120 -0.000 0.000 0.314 56 V C 0.292 176.357 176.094 -0.048 0.000 1.117 56 V CA -1.281 61.000 62.300 -0.032 0.000 1.014 56 V CB 1.789 33.545 31.823 -0.112 0.000 1.057 56 V HN 1.182 nan 8.190 nan 0.000 0.438 57 H N 1.090 120.161 119.070 0.001 0.000 2.871 57 H HA 0.126 4.682 4.556 -0.000 0.000 0.355 57 H C 1.231 176.557 175.328 -0.003 0.000 1.092 57 H CA 0.381 56.428 56.048 -0.001 0.000 1.420 57 H CB 0.810 30.571 29.762 -0.001 0.000 1.400 57 H HN 0.702 nan 8.280 nan 0.000 0.604 58 S N 2.469 118.186 115.700 0.028 0.000 2.348 58 S HA -0.225 4.245 4.470 -0.000 0.000 0.221 58 S C 0.271 174.851 174.600 -0.034 0.000 1.033 58 S CA 0.699 58.882 58.200 -0.029 0.000 1.010 58 S CB -0.589 62.617 63.200 0.009 0.000 0.891 58 S HN 0.849 nan 8.310 nan 0.000 0.442 59 K N 0.976 121.449 120.400 0.123 0.000 5.502 59 K HA -0.121 4.199 4.320 -0.000 0.000 0.379 59 K C 0.118 176.736 176.600 0.030 0.000 0.908 59 K CA 0.954 57.322 56.287 0.136 0.000 1.130 59 K CB -2.283 30.358 32.500 0.234 0.000 1.893 59 K HN 0.286 nan 8.250 nan 0.000 0.379 60 S N 0.405 116.111 115.700 0.011 0.000 4.026 60 S HA 0.123 4.593 4.470 -0.000 0.000 0.198 60 S C 1.048 175.624 174.600 -0.039 0.000 1.069 60 S CA -0.227 57.965 58.200 -0.014 0.000 1.200 60 S CB -0.087 63.102 63.200 -0.018 0.000 1.385 60 S HN 0.414 nan 8.310 nan 0.000 0.449 61 R N 1.623 122.094 120.500 -0.047 0.000 2.093 61 R HA 0.158 4.498 4.340 -0.000 0.000 0.224 61 R C 0.765 176.941 176.300 -0.206 0.000 1.101 61 R CA 0.985 57.027 56.100 -0.098 0.000 0.979 61 R CB -0.424 29.837 30.300 -0.064 0.000 0.877 61 R HN 0.405 nan 8.270 nan 0.000 0.441 62 T N 1.198 115.694 114.554 -0.097 0.000 2.786 62 T HA 0.476 4.826 4.350 -0.000 0.000 0.283 62 T C -0.016 174.694 174.700 0.016 0.000 0.992 62 T CA -0.595 61.476 62.100 -0.048 0.000 0.954 62 T CB 0.685 69.573 68.868 0.033 0.000 0.934 62 T HN 0.318 nan 8.240 nan 0.000 0.440 63 R N 3.766 124.288 120.500 0.037 0.000 4.462 63 R HA 0.117 4.457 4.340 -0.000 0.000 0.030 63 R C 1.817 178.130 176.300 0.021 0.000 0.817 63 R CA 0.812 56.929 56.100 0.029 0.000 2.583 63 R CB -1.462 28.855 30.300 0.029 0.000 0.918 63 R HN 0.580 nan 8.270 nan 0.000 0.497 64 A N 2.187 125.009 122.820 0.003 0.000 1.940 64 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 64 A C 2.227 179.798 177.584 -0.021 0.000 1.176 64 A CA 2.370 54.406 52.037 -0.002 0.000 0.631 64 A CB -1.371 17.625 19.000 -0.007 0.000 0.814 64 A HN 0.810 nan 8.150 nan 0.000 0.446 65 H N -2.169 116.835 119.070 -0.111 0.000 2.353 65 H HA 0.167 4.723 4.556 -0.000 0.000 0.300 65 H C 2.089 177.363 175.328 -0.090 0.000 1.090 65 H CA 1.012 56.951 56.048 -0.182 0.000 1.327 65 H CB -0.256 29.398 29.762 -0.180 0.000 1.383 65 H HN 0.375 nan 8.280 nan 0.000 0.508 66 A N 1.117 123.929 122.820 -0.013 0.000 1.933 66 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 66 A C 1.459 179.034 177.584 -0.014 0.000 1.175 66 A CA 1.026 53.038 52.037 -0.041 0.000 0.628 66 A CB -0.049 18.949 19.000 -0.003 0.000 0.814 66 A HN 0.455 nan 8.150 nan 0.000 0.444 67 Q N 0.002 119.805 119.800 0.004 0.000 2.569 67 Q HA 0.383 4.723 4.340 -0.000 0.000 0.226 67 Q C 0.101 176.122 176.000 0.035 0.000 1.136 67 Q CA 0.565 56.378 55.803 0.017 0.000 0.947 67 Q CB 0.766 29.516 28.738 0.020 0.000 1.218 67 Q HN 0.746 nan 8.270 nan 0.000 0.547 68 S N 0.430 116.159 115.700 0.049 0.000 7.096 68 S HA -0.010 4.460 4.470 -0.000 0.000 0.057 68 S C 0.211 174.870 174.600 0.099 0.000 1.415 68 S CA -0.450 57.817 58.200 0.112 0.000 1.148 68 S CB 0.264 63.597 63.200 0.222 0.000 1.386 68 S HN 0.256 nan 8.310 nan 0.000 0.540 69 K N 2.384 122.827 120.400 0.072 0.000 2.149 69 K HA 0.560 4.880 4.320 -0.000 0.000 0.245 69 K C 0.883 177.495 176.600 0.020 0.000 1.024 69 K CA 0.436 56.751 56.287 0.047 0.000 0.899 69 K CB 0.207 32.713 32.500 0.011 0.000 1.038 69 K HN 0.596 nan 8.250 nan 0.000 0.496 70 R N -0.639 119.872 120.500 0.017 0.000 3.922 70 R HA -0.197 4.143 4.340 -0.000 0.000 0.447 70 R C -0.812 175.499 176.300 0.019 0.000 1.035 70 R CA 1.578 57.685 56.100 0.013 0.000 1.289 70 R CB -0.950 29.351 30.300 0.002 0.000 1.906 70 R HN 0.776 nan 8.270 nan 0.000 0.540 71 E N -0.936 119.281 120.200 0.028 0.000 2.430 71 E HA 0.384 4.733 4.350 -0.000 0.000 0.279 71 E C -0.937 175.685 176.600 0.037 0.000 1.003 71 E CA 0.015 56.433 56.400 0.030 0.000 0.801 71 E CB 1.787 31.506 29.700 0.033 0.000 1.313 71 E HN 0.270 nan 8.360 nan 0.000 0.459 72 G N 1.818 110.637 108.800 0.031 0.000 2.361 72 G HA2 0.516 4.476 3.960 -0.000 0.000 0.260 72 G HA3 0.516 4.476 3.960 -0.000 0.000 0.260 72 G C -0.305 174.617 174.900 0.037 0.000 1.261 72 G CA 0.213 45.331 45.100 0.032 0.000 0.897 72 G HN 0.450 nan 8.290 nan 0.000 0.499 73 R N 0.557 121.086 120.500 0.048 0.000 4.137 73 R HA -0.012 4.328 4.340 -0.000 0.000 0.260 73 R C -0.531 175.839 176.300 0.118 0.000 0.948 73 R CA -1.062 55.064 56.100 0.043 0.000 0.949 73 R CB 0.139 30.469 30.300 0.051 0.000 1.337 73 R HN 0.814 nan 8.270 nan 0.000 0.568 74 H N -1.005 118.070 119.070 0.008 0.000 2.713 74 H HA -0.174 4.382 4.556 -0.000 0.000 0.311 74 H C -0.340 174.990 175.328 0.003 0.000 1.175 74 H CA 1.565 57.616 56.048 0.006 0.000 1.143 74 H CB -1.072 28.694 29.762 0.008 0.000 1.434 74 H HN 0.655 nan 8.280 nan 0.000 0.418 75 S N -2.225 113.520 115.700 0.074 0.000 2.973 75 S HA 0.861 5.331 4.470 -0.000 0.000 0.317 75 S C 0.632 175.254 174.600 0.037 0.000 1.196 75 S CA 0.316 58.549 58.200 0.055 0.000 0.894 75 S CB 2.984 66.215 63.200 0.053 0.000 1.292 75 S HN 1.162 nan 8.310 nan 0.000 0.614 76 G N 0.083 108.913 108.800 0.049 0.000 2.342 76 G HA2 0.148 4.108 3.960 -0.000 0.000 0.220 76 G HA3 0.148 4.108 3.960 -0.000 0.000 0.220 76 G C -1.504 173.461 174.900 0.107 0.000 1.243 76 G CA -0.298 44.845 45.100 0.071 0.000 1.083 76 G HN 1.771 nan 8.290 nan 0.000 0.500 77 Y N 1.543 121.848 120.300 0.009 0.000 2.335 77 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 77 Y C 0.730 176.636 175.900 0.010 0.000 0.987 77 Y CA 0.369 58.474 58.100 0.009 0.000 1.140 77 Y CB 1.202 39.665 38.460 0.006 0.000 1.173 77 Y HN 2.388 nan 8.280 nan 0.000 0.486 78 G N 4.572 113.016 108.800 -0.592 0.000 2.455 78 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.169 78 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.169 78 G C -0.119 174.667 174.900 -0.191 0.000 1.074 78 G CA 0.240 45.061 45.100 -0.465 0.000 0.796 78 G HN 0.840 nan 8.290 nan 0.000 0.489 79 K N -0.785 119.535 120.400 -0.133 0.000 3.148 79 K HA 0.128 4.448 4.320 -0.000 0.000 0.219 79 K C 0.904 177.483 176.600 -0.036 0.000 2.206 79 K CA 0.588 56.843 56.287 -0.053 0.000 1.506 79 K CB -0.339 32.158 32.500 -0.004 0.000 2.496 79 K HN 0.346 nan 8.250 nan 0.000 0.570 80 R N 2.656 123.143 120.500 -0.021 0.000 2.570 80 R HA 0.072 4.412 4.340 -0.000 0.000 0.277 80 R C -0.531 175.766 176.300 -0.006 0.000 1.039 80 R CA 0.362 56.464 56.100 0.003 0.000 1.065 80 R CB 0.291 30.609 30.300 0.030 0.000 0.964 80 R HN 0.345 nan 8.270 nan 0.000 0.428 81 K N 2.775 123.177 120.400 0.003 0.000 2.316 81 K HA 0.691 5.011 4.320 -0.000 0.000 0.234 81 K C -0.246 176.365 176.600 0.018 0.000 1.054 81 K CA 0.071 56.361 56.287 0.006 0.000 0.879 81 K CB 0.266 32.767 32.500 0.001 0.000 1.252 81 K HN 0.725 nan 8.250 nan 0.000 0.471 82 G N -0.335 108.477 108.800 0.020 0.000 2.730 82 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 82 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 82 G C -0.303 174.616 174.900 0.032 0.000 1.343 82 G CA -0.091 45.023 45.100 0.023 0.000 0.826 82 G HN 0.868 nan 8.290 nan 0.000 0.582 83 T N -0.865 113.707 114.554 0.030 0.000 2.833 83 T HA 0.417 4.767 4.350 -0.000 0.000 0.312 83 T C 2.024 176.746 174.700 0.037 0.000 1.085 83 T CA 0.688 62.808 62.100 0.033 0.000 0.955 83 T CB 0.774 69.657 68.868 0.025 0.000 1.353 83 T HN 0.782 nan 8.240 nan 0.000 0.544 84 R N 0.401 120.922 120.500 0.035 0.000 2.081 84 R HA -0.001 4.339 4.340 -0.000 0.000 0.235 84 R C 1.136 177.456 176.300 0.034 0.000 1.131 84 R CA 1.108 57.229 56.100 0.036 0.000 0.960 84 R CB -0.482 29.834 30.300 0.028 0.000 0.856 84 R HN 0.695 nan 8.270 nan 0.000 0.436 85 E N -0.709 119.508 120.200 0.029 0.000 2.405 85 E HA 0.141 4.491 4.350 -0.000 0.000 0.253 85 E C 0.109 176.727 176.600 0.030 0.000 1.257 85 E CA 0.905 57.323 56.400 0.030 0.000 0.960 85 E CB 0.779 30.494 29.700 0.024 0.000 1.077 85 E HN 0.287 nan 8.360 nan 0.000 0.512 86 A N 0.902 123.740 122.820 0.030 0.000 3.383 86 A HA -0.246 4.074 4.320 -0.000 0.000 0.264 86 A C 0.125 177.727 177.584 0.029 0.000 1.154 86 A CA 1.636 53.690 52.037 0.027 0.000 1.179 86 A CB -1.268 17.746 19.000 0.024 0.000 1.133 86 A HN 0.560 nan 8.150 nan 0.000 0.933 87 R N -1.266 119.254 120.500 0.033 0.000 2.522 87 R HA 0.567 4.907 4.340 -0.000 0.000 0.273 87 R C 0.017 176.340 176.300 0.039 0.000 1.133 87 R CA -0.478 55.642 56.100 0.034 0.000 0.969 87 R CB 1.023 31.343 30.300 0.033 0.000 1.235 87 R HN 1.467 nan 8.270 nan 0.000 0.433 88 L N -1.430 119.818 121.223 0.041 0.000 3.790 88 L HA -0.146 4.194 4.340 -0.000 0.000 0.602 88 L C -2.510 174.393 176.870 0.055 0.000 1.172 88 L CA -0.476 54.393 54.840 0.048 0.000 0.901 88 L CB -1.540 40.548 42.059 0.048 0.000 1.342 88 L HN 0.340 nan 8.230 nan 0.000 0.820 89 P HA 0.389 nan 4.420 nan 0.000 0.276 89 P C 0.192 177.550 177.300 0.097 0.000 1.252 89 P CA -0.062 63.079 63.100 0.069 0.000 0.802 89 P CB 1.442 33.183 31.700 0.069 0.000 1.035 90 S N 0.097 115.855 115.700 0.097 0.000 2.738 90 S HA 0.236 4.706 4.470 -0.000 0.000 0.284 90 S C 0.041 174.749 174.600 0.181 0.000 1.146 90 S CA -0.401 57.881 58.200 0.137 0.000 0.997 90 S CB 0.519 63.760 63.200 0.068 0.000 1.081 90 S HN 0.420 nan 8.310 nan 0.000 0.553 91 Q N -1.395 118.578 119.800 0.289 0.000 2.481 91 Q HA -0.162 4.178 4.340 -0.000 0.000 0.258 91 Q C 0.728 177.070 176.000 0.570 0.000 0.961 91 Q CA 1.198 57.226 55.803 0.375 0.000 1.121 91 Q CB -2.674 26.084 28.738 0.033 0.000 1.503 91 Q HN 1.263 nan 8.270 nan 0.000 0.544 92 V N -7.719 112.469 119.914 0.457 0.000 4.290 92 V HA 0.121 4.241 4.120 -0.000 0.000 0.159 92 V C 1.460 177.630 176.094 0.127 0.000 1.350 92 V CA 0.455 62.887 62.300 0.220 0.000 1.154 92 V CB -0.283 31.623 31.823 0.138 0.000 1.236 92 V HN -0.097 nan 8.190 nan 0.000 0.608 93 V N 0.631 120.640 119.914 0.158 0.000 2.407 93 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 93 V C 2.334 178.494 176.094 0.111 0.000 1.055 93 V CA 2.863 65.229 62.300 0.111 0.000 1.049 93 V CB -0.999 30.901 31.823 0.128 0.000 0.662 93 V HN 0.867 nan 8.190 nan 0.000 0.455 94 W N 2.379 123.708 121.300 0.048 0.000 2.350 94 W HA -0.107 4.553 4.660 0.000 0.000 0.289 94 W C 1.134 177.675 176.519 0.037 0.000 1.215 94 W CA 0.991 58.373 57.345 0.061 0.000 1.236 94 W CB -0.023 29.470 29.460 0.054 0.000 1.130 94 W HN 0.323 nan 8.180 nan 0.000 0.541 95 I N 2.013 122.071 120.570 -0.854 0.000 2.317 95 I HA 0.491 4.661 4.170 -0.000 0.000 0.286 95 I C 0.569 176.421 176.117 -0.441 0.000 1.119 95 I CA -0.254 60.414 61.300 -1.055 0.000 1.228 95 I CB 0.143 37.442 38.000 -1.168 0.000 1.476 95 I HN 0.177 nan 8.210 nan 0.000 0.514 96 R N 3.994 124.306 120.500 -0.314 0.000 2.773 96 R HA 0.362 4.702 4.340 -0.000 0.000 0.196 96 R C -0.022 176.167 176.300 -0.185 0.000 0.938 96 R CA 0.454 56.449 56.100 -0.174 0.000 1.265 96 R CB 0.766 31.025 30.300 -0.069 0.000 1.668 96 R HN 0.537 nan 8.270 nan 0.000 0.583 97 R N -0.051 120.324 120.500 -0.208 0.000 2.919 97 R HA 0.479 4.819 4.340 -0.000 0.000 0.260 97 R C -0.608 175.484 176.300 -0.346 0.000 1.067 97 R CA -0.608 55.344 56.100 -0.246 0.000 1.003 97 R CB 1.372 31.630 30.300 -0.070 0.000 1.192 97 R HN 0.055 nan 8.270 nan 0.000 0.488 98 L N 1.555 122.479 121.223 -0.497 0.000 3.664 98 L HA -0.330 4.010 4.340 -0.000 0.000 0.560 98 L C 0.223 176.865 176.870 -0.380 0.000 1.285 98 L CA 1.027 55.596 54.840 -0.451 0.000 0.864 98 L CB -0.384 41.525 42.059 -0.251 0.000 1.512 98 L HN 1.040 nan 8.230 nan 0.000 0.853 99 R N -1.159 119.151 120.500 -0.317 0.000 1.950 99 R HA -0.096 4.244 4.340 -0.000 0.000 0.029 99 R C 1.268 177.449 176.300 -0.198 0.000 0.821 99 R CA 0.775 56.725 56.100 -0.250 0.000 3.453 99 R CB -0.709 29.412 30.300 -0.298 0.000 0.808 99 R HN 0.348 nan 8.270 nan 0.000 0.571 100 V N 1.062 120.844 119.914 -0.221 0.000 2.379 100 V HA -0.034 4.086 4.120 -0.000 0.000 0.245 100 V C 2.245 178.229 176.094 -0.182 0.000 1.044 100 V CA 1.293 63.485 62.300 -0.180 0.000 1.036 100 V CB -0.706 30.999 31.823 -0.196 0.000 0.664 100 V HN 0.178 nan 8.190 nan 0.000 0.453 101 L N 0.340 121.399 121.223 -0.273 0.000 2.017 101 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 101 L C 2.909 179.657 176.870 -0.204 0.000 1.073 101 L CA 2.387 57.059 54.840 -0.280 0.000 0.745 101 L CB -1.604 40.156 42.059 -0.499 0.000 0.894 101 L HN 0.451 nan 8.230 nan 0.000 0.432 102 R N 0.658 121.027 120.500 -0.219 0.000 2.105 102 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 102 R C 2.332 178.621 176.300 -0.018 0.000 1.135 102 R CA 1.464 57.471 56.100 -0.154 0.000 0.967 102 R CB -0.172 30.063 30.300 -0.108 0.000 0.861 102 R HN 0.259 nan 8.270 nan 0.000 0.442 103 R N 0.051 120.529 120.500 -0.037 0.000 2.081 103 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 103 R C 0.963 177.287 176.300 0.039 0.000 1.131 103 R CA 1.150 57.250 56.100 0.000 0.000 0.960 103 R CB -0.096 30.184 30.300 -0.034 0.000 0.856 103 R HN 0.092 nan 8.270 nan 0.000 0.436 104 L N 1.297 122.545 121.223 0.041 0.000 2.862 104 L HA 0.150 4.490 4.340 -0.000 0.000 0.240 104 L C -0.407 176.625 176.870 0.270 0.000 1.283 104 L CA 0.508 55.436 54.840 0.147 0.000 1.117 104 L CB 0.831 42.978 42.059 0.146 0.000 1.444 104 L HN 0.188 nan 8.230 nan 0.000 0.456 105 L N -0.418 120.940 121.223 0.226 0.000 3.293 105 L HA 0.406 4.746 4.340 -0.000 0.000 0.345 105 L C 0.775 177.850 176.870 0.342 0.000 1.311 105 L CA 0.494 55.509 54.840 0.292 0.000 0.846 105 L CB 0.215 42.395 42.059 0.201 0.000 1.293 105 L HN 0.226 nan 8.230 nan 0.000 0.601 106 A N -1.013 121.941 122.820 0.222 0.000 2.680 106 A HA 0.175 4.495 4.320 -0.000 0.000 0.183 106 A C 1.515 179.123 177.584 0.041 0.000 1.506 106 A CA -0.011 52.109 52.037 0.139 0.000 1.119 106 A CB 0.552 19.622 19.000 0.117 0.000 1.424 106 A HN 0.128 nan 8.150 nan 0.000 0.540 107 K N -1.149 119.256 120.400 0.007 0.000 2.360 107 K HA 0.307 4.627 4.320 -0.000 0.000 0.196 107 K C -0.847 175.599 176.600 -0.258 0.000 1.049 107 K CA 0.171 56.378 56.287 -0.134 0.000 1.049 107 K CB 0.251 32.634 32.500 -0.195 0.000 0.881 107 K HN 0.393 nan 8.250 nan 0.000 0.542 108 Y N 0.914 121.228 120.300 0.022 0.000 2.387 108 Y HA 0.359 4.909 4.550 -0.000 0.000 0.336 108 Y C -0.023 175.897 175.900 0.033 0.000 1.067 108 Y CA -1.048 57.069 58.100 0.028 0.000 1.114 108 Y CB 1.434 39.922 38.460 0.047 0.000 1.208 108 Y HN -0.091 nan 8.280 nan 0.000 0.458 109 R N 2.921 123.517 120.500 0.161 0.000 2.992 109 R HA -0.263 4.077 4.340 -0.000 0.000 0.263 109 R C -0.992 175.279 176.300 -0.048 0.000 0.902 109 R CA 1.476 57.583 56.100 0.012 0.000 0.667 109 R CB -1.126 29.136 30.300 -0.063 0.000 1.504 109 R HN 1.141 nan 8.270 nan 0.000 0.489 110 D N -1.671 118.697 120.400 -0.053 0.000 1.096 110 D HA 0.010 4.650 4.640 -0.000 0.000 0.840 110 D C 0.936 177.195 176.300 -0.068 0.000 0.560 110 D CA 0.698 54.655 54.000 -0.071 0.000 0.997 110 D CB -0.901 39.858 40.800 -0.067 0.000 2.591 110 D HN 0.204 nan 8.370 nan 0.000 0.292 111 A N 0.477 123.250 122.820 -0.079 0.000 1.933 111 A HA 0.399 4.719 4.320 -0.000 0.000 0.218 111 A C 2.110 179.673 177.584 -0.034 0.000 1.175 111 A CA 2.737 54.723 52.037 -0.085 0.000 0.628 111 A CB -0.864 18.043 19.000 -0.154 0.000 0.814 111 A HN 1.435 nan 8.150 nan 0.000 0.444 112 G N -1.563 107.234 108.800 -0.006 0.000 2.184 112 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.206 112 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.206 112 G C 0.947 175.877 174.900 0.050 0.000 0.995 112 G CA 0.973 46.075 45.100 0.004 0.000 0.651 112 G HN 0.565 nan 8.290 nan 0.000 0.511 113 K N -0.540 119.928 120.400 0.114 0.000 2.057 113 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 113 K C 0.934 177.618 176.600 0.141 0.000 1.050 113 K CA 1.070 57.456 56.287 0.165 0.000 0.935 113 K CB -0.030 32.666 32.500 0.326 0.000 0.715 113 K HN 0.378 nan 8.250 nan 0.000 0.439 114 I N 1.147 121.817 120.570 0.166 0.000 2.392 114 I HA 0.049 4.219 4.170 -0.000 0.000 0.295 114 I C 0.018 176.199 176.117 0.107 0.000 0.985 114 I CA -0.311 61.073 61.300 0.140 0.000 1.221 114 I CB 1.674 39.783 38.000 0.180 0.000 1.366 114 I HN 0.125 nan 8.210 nan 0.000 0.467 115 D N 4.592 125.048 120.400 0.094 0.000 2.106 115 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 115 D C 0.633 176.916 176.300 -0.029 0.000 0.988 115 D CA 2.451 56.464 54.000 0.022 0.000 0.845 115 D CB 0.094 40.897 40.800 0.006 0.000 0.990 115 D HN 0.616 nan 8.370 nan 0.000 0.448 116 K N -3.555 116.902 120.400 0.095 0.000 1.739 116 K HA 0.101 4.421 4.320 -0.000 0.000 0.109 116 K C -0.090 176.782 176.600 0.452 0.000 2.086 116 K CA 0.097 56.486 56.287 0.169 0.000 0.950 116 K CB -1.564 30.840 32.500 -0.160 0.000 2.241 116 K HN 0.270 nan 8.250 nan 0.000 0.335 117 H N -0.392 118.907 119.070 0.381 0.000 3.255 117 H HA 0.398 4.954 4.556 -0.000 0.000 0.256 117 H C 0.189 175.605 175.328 0.146 0.000 1.049 117 H CA -0.047 56.122 56.048 0.201 0.000 1.202 117 H CB 0.754 30.573 29.762 0.095 0.000 1.497 117 H HN -0.032 nan 8.280 nan 0.000 0.503 118 L N 0.435 121.853 121.223 0.325 0.000 2.857 118 L HA 0.089 4.429 4.340 -0.000 0.000 0.249 118 L C 0.632 177.641 176.870 0.232 0.000 1.172 118 L CA 0.120 55.091 54.840 0.218 0.000 0.980 118 L CB -0.099 42.069 42.059 0.181 0.000 1.299 118 L HN 0.401 nan 8.230 nan 0.000 0.535 119 Y N -4.256 116.162 120.300 0.197 0.000 2.483 119 Y HA 0.267 4.817 4.550 0.000 0.000 0.258 119 Y C 2.342 178.432 175.900 0.317 0.000 1.083 119 Y CA 0.101 58.333 58.100 0.220 0.000 1.283 119 Y CB -0.510 38.044 38.460 0.157 0.000 1.178 119 Y HN 0.160 nan 8.280 nan 0.000 0.515 120 H N 0.164 118.379 119.070 -1.426 0.000 2.343 120 H HA -0.018 4.538 4.556 -0.000 0.000 0.303 120 H C 1.877 177.028 175.328 -0.295 0.000 1.068 120 H CA 2.079 57.448 56.048 -1.133 0.000 1.359 120 H CB 0.247 29.613 29.762 -0.661 0.000 1.402 120 H HN 0.195 nan 8.280 nan 0.000 0.515 121 V N 0.705 120.627 119.914 0.013 0.000 2.307 121 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 121 V C 2.346 178.474 176.094 0.056 0.000 1.045 121 V CA 1.640 63.969 62.300 0.049 0.000 1.024 121 V CB -0.446 31.403 31.823 0.045 0.000 0.651 121 V HN 0.419 nan 8.190 nan 0.000 0.449 122 L N -1.716 119.552 121.223 0.074 0.000 2.291 122 L HA -0.142 4.198 4.340 -0.000 0.000 0.214 122 L C 2.397 179.259 176.870 -0.014 0.000 1.120 122 L CA 1.293 56.178 54.840 0.074 0.000 0.799 122 L CB -0.634 41.519 42.059 0.157 0.000 0.925 122 L HN 0.345 nan 8.230 nan 0.000 0.446 123 Y N 1.236 121.510 120.300 -0.043 0.000 2.089 123 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 123 Y C 2.089 177.981 175.900 -0.014 0.000 1.139 123 Y CA 1.554 59.624 58.100 -0.050 0.000 1.123 123 Y CB 0.267 38.618 38.460 -0.182 0.000 0.980 123 Y HN -0.099 nan 8.280 nan 0.000 0.493 124 K N 0.671 121.148 120.400 0.128 0.000 2.500 124 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 124 K C 0.275 176.897 176.600 0.037 0.000 1.034 124 K CA 0.301 56.642 56.287 0.092 0.000 1.179 124 K CB 0.566 33.148 32.500 0.136 0.000 0.884 124 K HN 0.266 nan 8.250 nan 0.000 0.493 125 E N 0.050 120.250 120.200 -0.001 0.000 2.651 125 E HA 0.055 4.405 4.350 -0.000 0.000 0.208 125 E C 0.659 177.273 176.600 0.023 0.000 0.997 125 E CA 0.002 56.402 56.400 -0.000 0.000 1.020 125 E CB 0.301 29.982 29.700 -0.033 0.000 1.052 125 E HN 0.066 nan 8.360 nan 0.000 0.465 126 S N -1.468 114.244 115.700 0.020 0.000 2.691 126 S HA 0.183 4.653 4.470 -0.000 0.000 0.258 126 S C 1.217 175.888 174.600 0.119 0.000 1.078 126 S CA -0.417 57.852 58.200 0.115 0.000 1.000 126 S CB -0.192 62.927 63.200 -0.136 0.000 0.942 126 S HN 0.054 nan 8.310 nan 0.000 0.521 127 K N 1.598 122.002 120.400 0.006 0.000 3.173 127 K HA 0.437 4.757 4.320 -0.000 0.000 0.255 127 K C 0.222 176.890 176.600 0.114 0.000 1.235 127 K CA 0.123 56.451 56.287 0.067 0.000 1.250 127 K CB -0.416 32.100 32.500 0.027 0.000 1.382 127 K HN 0.530 nan 8.250 nan 0.000 0.421 128 G N 1.063 109.956 108.800 0.155 0.000 5.609 128 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.195 128 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.195 128 G C -0.563 174.390 174.900 0.088 0.000 0.749 128 G CA -0.719 44.441 45.100 0.100 0.000 0.662 128 G HN 0.518 nan 8.290 nan 0.000 0.288 129 N N -0.825 117.967 118.700 0.152 0.000 2.708 129 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 129 N C 0.401 175.816 175.510 -0.157 0.000 1.097 129 N CA 0.853 53.867 53.050 -0.061 0.000 0.710 129 N CB -0.526 37.904 38.487 -0.095 0.000 1.032 129 N HN 0.955 nan 8.380 nan 0.000 0.551 130 A N 0.930 123.767 122.820 0.029 0.000 2.399 130 A HA 0.689 5.009 4.320 -0.000 0.000 0.327 130 A C -0.173 177.468 177.584 0.096 0.000 1.367 130 A CA -0.367 51.636 52.037 -0.057 0.000 0.842 130 A CB -0.090 18.864 19.000 -0.076 0.000 1.142 130 A HN 0.588 nan 8.150 nan 0.000 0.495 131 F N 0.096 120.025 119.950 -0.036 0.000 3.180 131 F HA 0.421 4.948 4.527 -0.000 0.000 0.332 131 F C -0.307 175.521 175.800 0.048 0.000 1.054 131 F CA -0.616 57.402 58.000 0.030 0.000 0.840 131 F CB 0.395 39.421 39.000 0.045 0.000 1.788 131 F HN 0.378 nan 8.300 nan 0.000 0.435 132 K N -0.644 119.924 120.400 0.280 0.000 2.642 132 K HA 0.278 4.598 4.320 -0.000 0.000 0.214 132 K C -0.556 176.328 176.600 0.473 0.000 1.451 132 K CA 0.076 56.453 56.287 0.151 0.000 0.917 132 K CB 0.470 33.052 32.500 0.136 0.000 1.779 132 K HN 0.765 nan 8.250 nan 0.000 0.447 133 H N 0.081 119.327 119.070 0.293 0.000 2.949 133 H HA 0.168 4.724 4.556 -0.000 0.000 0.310 133 H C 0.117 175.534 175.328 0.148 0.000 1.405 133 H CA -0.014 56.156 56.048 0.203 0.000 1.253 133 H CB 2.080 31.907 29.762 0.110 0.000 1.932 133 H HN 0.136 nan 8.280 nan 0.000 0.602 134 K N 0.680 121.048 120.400 -0.053 0.000 2.057 134 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 134 K C 1.876 178.545 176.600 0.115 0.000 1.049 134 K CA 1.772 58.062 56.287 0.006 0.000 0.931 134 K CB -0.101 32.380 32.500 -0.031 0.000 0.714 134 K HN 0.493 nan 8.250 nan 0.000 0.440 135 R N 0.852 121.490 120.500 0.231 0.000 2.081 135 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 135 R C 2.381 178.737 176.300 0.093 0.000 1.131 135 R CA 1.262 57.437 56.100 0.126 0.000 0.960 135 R CB -0.760 29.602 30.300 0.104 0.000 0.856 135 R HN 0.238 nan 8.270 nan 0.000 0.436 136 A N 2.159 125.074 122.820 0.158 0.000 1.933 136 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 136 A C 2.261 179.956 177.584 0.185 0.000 1.175 136 A CA 1.318 53.453 52.037 0.163 0.000 0.628 136 A CB -0.563 18.561 19.000 0.208 0.000 0.814 136 A HN 0.438 nan 8.150 nan 0.000 0.444 137 L N -0.123 121.202 121.223 0.170 0.000 2.017 137 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 137 L C 2.374 178.939 176.870 -0.509 0.000 1.073 137 L CA 1.795 56.660 54.840 0.041 0.000 0.745 137 L CB -0.277 41.820 42.059 0.064 0.000 0.894 137 L HN 0.238 nan 8.230 nan 0.000 0.432 138 V N 0.115 119.887 119.914 -0.236 0.000 2.343 138 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 138 V C 2.475 178.421 176.094 -0.247 0.000 1.051 138 V CA 2.173 64.317 62.300 -0.260 0.000 1.036 138 V CB -0.635 31.117 31.823 -0.117 0.000 0.654 138 V HN 0.561 nan 8.190 nan 0.000 0.451 139 E N 0.057 120.180 120.200 -0.128 0.000 2.077 139 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 139 E C 2.256 178.828 176.600 -0.046 0.000 0.989 139 E CA 1.561 57.928 56.400 -0.056 0.000 0.800 139 E CB -0.233 29.475 29.700 0.012 0.000 0.746 139 E HN 0.918 nan 8.360 nan 0.000 0.452 140 H N -0.028 119.046 119.070 0.007 0.000 2.423 140 H HA -0.088 4.468 4.556 0.000 0.000 0.297 140 H C 2.148 177.472 175.328 -0.008 0.000 1.075 140 H CA 1.194 57.246 56.048 0.005 0.000 1.342 140 H CB -0.481 29.291 29.762 0.016 0.000 1.395 140 H HN 0.249 nan 8.280 nan 0.000 0.530 141 I N 1.298 121.603 120.570 -0.443 0.000 2.208 141 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 141 I C 0.846 176.897 176.117 -0.111 0.000 1.097 141 I CA 0.792 61.928 61.300 -0.272 0.000 1.363 141 I CB -0.183 37.590 38.000 -0.379 0.000 1.051 141 I HN 0.139 nan 8.210 nan 0.000 0.413 142 I N 0.000 120.508 120.570 -0.103 0.000 2.984 142 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 142 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 142 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494