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 2c21_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRRMLHTMIR VGDLDRSIKF YTERLGMKVL RKWDVPEDKY TLVFLGYGPE DATA SEQUENCE MSSTVLELTY NYGVTSYKHD EAYGHIAIGV EDVKELVADM RKHDVPIDYE DATA SEQUENCE DESGFMAFVV DPDGYYIELL NEKTMMEKAE ADMKEQGTA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.593 174.600 -0.011 0.000 1.055 3 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 3 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 4 R N 1.964 122.458 120.500 -0.011 0.000 2.771 4 R HA 0.697 5.037 4.340 0.001 0.000 0.274 4 R C -0.895 175.397 176.300 -0.013 0.000 0.987 4 R CA -1.062 55.030 56.100 -0.014 0.000 0.908 4 R CB 2.369 32.661 30.300 -0.014 0.000 1.213 4 R HN 0.713 nan 8.270 nan 0.000 0.468 5 R N 1.870 122.359 120.500 -0.018 0.000 2.566 5 R HA 0.311 4.652 4.340 0.001 0.000 0.271 5 R C -0.956 175.329 176.300 -0.024 0.000 1.071 5 R CA -0.759 55.332 56.100 -0.015 0.000 0.915 5 R CB 1.528 31.821 30.300 -0.011 0.000 1.228 5 R HN 0.416 nan 8.270 nan 0.000 0.449 6 M N 5.845 125.434 119.600 -0.017 0.000 2.307 6 M HA 0.061 4.542 4.480 0.001 0.000 0.346 6 M C 0.600 176.888 176.300 -0.021 0.000 1.552 6 M CA 0.531 55.816 55.300 -0.025 0.000 1.116 6 M CB 0.442 33.039 32.600 -0.004 0.000 1.889 6 M HN 0.727 nan 8.290 nan 0.000 0.460 7 L N 3.745 124.932 121.223 -0.061 0.000 2.269 7 L HA 0.107 4.447 4.340 0.001 0.000 0.200 7 L C 0.956 177.882 176.870 0.095 0.000 1.069 7 L CA 0.543 55.373 54.840 -0.015 0.000 0.804 7 L CB -0.001 42.024 42.059 -0.056 0.000 0.987 7 L HN 0.724 nan 8.230 nan 0.000 0.468 8 H N -2.947 116.149 119.070 0.043 0.000 2.950 8 H HA 0.324 4.880 4.556 0.000 0.000 0.307 8 H C -1.518 173.820 175.328 0.018 0.000 1.403 8 H CA -0.794 55.285 56.048 0.052 0.000 1.145 8 H CB 1.359 31.197 29.762 0.126 0.000 1.844 8 H HN -0.294 nan 8.280 nan 0.000 0.515 9 T N 2.646 117.311 114.554 0.184 0.000 2.807 9 T HA 0.323 4.673 4.350 0.001 0.000 0.279 9 T C -0.058 174.661 174.700 0.032 0.000 0.993 9 T CA -0.761 61.382 62.100 0.072 0.000 0.970 9 T CB 1.284 70.170 68.868 0.031 0.000 0.950 9 T HN 0.452 nan 8.240 nan 0.000 0.441 10 M N 5.387 124.971 119.600 -0.026 0.000 2.268 10 M HA 0.617 5.098 4.480 0.001 0.000 0.344 10 M C -1.280 174.852 176.300 -0.279 0.000 1.106 10 M CA -1.138 54.077 55.300 -0.141 0.000 1.010 10 M CB 0.545 33.098 32.600 -0.080 0.000 1.649 10 M HN 0.764 nan 8.290 nan 0.000 0.443 11 I N 1.840 122.198 120.570 -0.353 0.000 2.785 11 I HA 0.610 4.780 4.170 0.001 0.000 0.302 11 I C -0.877 175.048 176.117 -0.319 0.000 1.069 11 I CA -1.093 59.934 61.300 -0.454 0.000 1.045 11 I CB 2.187 39.676 38.000 -0.852 0.000 1.236 11 I HN 0.639 nan 8.210 nan 0.000 0.429 12 R N 3.246 123.562 120.500 -0.307 0.000 2.368 12 R HA 0.708 5.048 4.340 0.001 0.000 0.302 12 R C -0.746 175.391 176.300 -0.272 0.000 1.002 12 R CA -0.780 55.077 56.100 -0.406 0.000 0.929 12 R CB 2.054 31.858 30.300 -0.826 0.000 1.073 12 R HN 0.669 nan 8.270 nan 0.000 0.464 13 V N -0.699 119.242 119.914 0.045 0.000 2.823 13 V HA 0.605 4.726 4.120 0.001 0.000 0.312 13 V C 0.687 177.098 176.094 0.527 0.000 1.072 13 V CA -0.584 61.895 62.300 0.298 0.000 0.937 13 V CB 1.810 33.773 31.823 0.233 0.000 1.013 13 V HN 0.846 nan 8.190 nan 0.000 0.430 14 G N 1.420 110.506 108.800 0.477 0.000 2.430 14 G HA2 0.042 4.002 3.960 0.001 0.000 0.216 14 G HA3 0.042 4.002 3.960 0.001 0.000 0.216 14 G C 0.249 175.328 174.900 0.298 0.000 1.146 14 G CA 0.997 46.328 45.100 0.385 0.000 0.793 14 G HN 0.854 nan 8.290 nan 0.000 0.537 15 D N -0.382 120.117 120.400 0.164 0.000 2.473 15 D HA 0.213 4.854 4.640 0.001 0.000 0.253 15 D C 0.983 177.276 176.300 -0.013 0.000 1.233 15 D CA -0.736 53.266 54.000 0.003 0.000 0.908 15 D CB 1.593 42.401 40.800 0.014 0.000 1.170 15 D HN -0.103 nan 8.370 nan 0.000 0.558 16 L N 3.820 124.953 121.223 -0.150 0.000 2.017 16 L HA -0.045 4.295 4.340 0.001 0.000 0.208 16 L C 1.311 178.173 176.870 -0.014 0.000 1.073 16 L CA 1.941 56.746 54.840 -0.058 0.000 0.745 16 L CB -0.211 41.763 42.059 -0.141 0.000 0.894 16 L HN 0.366 nan 8.230 nan 0.000 0.432 17 D N -0.944 119.424 120.400 -0.053 0.000 2.178 17 D HA -0.179 4.461 4.640 0.001 0.000 0.202 17 D C 2.274 178.590 176.300 0.027 0.000 0.974 17 D CA 0.950 54.941 54.000 -0.014 0.000 0.841 17 D CB -0.101 40.677 40.800 -0.037 0.000 0.953 17 D HN 0.341 nan 8.370 nan 0.000 0.478 18 R N 0.604 121.121 120.500 0.028 0.000 2.075 18 R HA -0.071 4.269 4.340 0.001 0.000 0.232 18 R C 2.120 178.485 176.300 0.108 0.000 1.126 18 R CA 1.324 57.457 56.100 0.055 0.000 0.963 18 R CB 0.001 30.325 30.300 0.039 0.000 0.858 18 R HN -0.047 nan 8.270 nan 0.000 0.435 19 S N 0.822 116.602 115.700 0.135 0.000 2.356 19 S HA -0.114 4.356 4.470 0.001 0.000 0.223 19 S C 1.910 176.707 174.600 0.329 0.000 1.032 19 S CA 1.449 59.796 58.200 0.245 0.000 1.005 19 S CB -0.213 63.142 63.200 0.258 0.000 0.867 19 S HN 0.295 nan 8.310 nan 0.000 0.449 20 I N 1.438 122.132 120.570 0.206 0.000 2.208 20 I HA -0.266 3.905 4.170 0.001 0.000 0.245 20 I C 2.532 178.737 176.117 0.146 0.000 1.097 20 I CA 1.327 62.730 61.300 0.171 0.000 1.363 20 I CB -0.288 37.763 38.000 0.085 0.000 1.051 20 I HN 0.255 nan 8.210 nan 0.000 0.413 21 K N 0.715 121.182 120.400 0.111 0.000 2.032 21 K HA -0.257 4.063 4.320 0.001 0.000 0.209 21 K C 2.211 178.846 176.600 0.059 0.000 1.048 21 K CA 1.817 58.145 56.287 0.068 0.000 0.927 21 K CB -0.265 32.269 32.500 0.057 0.000 0.712 21 K HN 0.179 nan 8.250 nan 0.000 0.441 22 F N 0.343 120.258 119.950 -0.058 0.000 2.075 22 F HA -0.236 4.292 4.527 0.001 0.000 0.297 22 F C 1.665 177.340 175.800 -0.208 0.000 1.113 22 F CA 1.585 59.482 58.000 -0.171 0.000 1.218 22 F CB -0.422 38.415 39.000 -0.272 0.000 0.984 22 F HN 0.051 nan 8.300 nan 0.000 0.472 23 Y N 0.718 121.044 120.300 0.042 0.000 2.293 23 Y HA -0.173 4.378 4.550 0.001 0.000 0.291 23 Y C 2.867 178.672 175.900 -0.159 0.000 1.137 23 Y CA 1.841 59.887 58.100 -0.089 0.000 1.202 23 Y CB -1.169 37.314 38.460 0.038 0.000 0.990 23 Y HN 0.262 nan 8.280 nan 0.000 0.537 24 T N -2.593 111.972 114.554 0.018 0.000 2.781 24 T HA -0.090 4.260 4.350 0.001 0.000 0.252 24 T C 1.601 176.252 174.700 -0.082 0.000 1.039 24 T CA 1.361 63.445 62.100 -0.026 0.000 1.147 24 T CB -0.383 68.485 68.868 -0.001 0.000 0.865 24 T HN 0.333 nan 8.240 nan 0.000 0.423 25 E N 0.634 120.764 120.200 -0.116 0.000 2.112 25 E HA 0.037 4.388 4.350 0.001 0.000 0.190 25 E C 2.688 179.149 176.600 -0.232 0.000 0.979 25 E CA 0.460 56.770 56.400 -0.149 0.000 0.814 25 E CB 0.090 29.704 29.700 -0.143 0.000 0.762 25 E HN 0.321 nan 8.360 nan 0.000 0.460 26 R N 0.079 120.370 120.500 -0.349 0.000 2.156 26 R HA 0.148 4.488 4.340 0.001 0.000 0.207 26 R C 2.039 178.114 176.300 -0.375 0.000 1.040 26 R CA 0.494 56.335 56.100 -0.433 0.000 1.013 26 R CB 0.104 30.005 30.300 -0.664 0.000 0.931 26 R HN 0.191 nan 8.270 nan 0.000 0.465 27 L N -0.502 120.497 121.223 -0.373 0.000 2.664 27 L HA 0.250 4.590 4.340 0.001 0.000 0.233 27 L C 0.751 177.669 176.870 0.079 0.000 1.113 27 L CA 0.371 55.128 54.840 -0.138 0.000 0.896 27 L CB 0.436 42.425 42.059 -0.116 0.000 1.163 27 L HN 0.382 nan 8.230 nan 0.000 0.497 28 G N 0.678 109.489 108.800 0.019 0.000 2.143 28 G HA2 -0.299 3.661 3.960 0.001 0.000 0.248 28 G HA3 -0.299 3.661 3.960 0.001 0.000 0.248 28 G C 0.311 175.286 174.900 0.125 0.000 0.991 28 G CA 0.171 45.336 45.100 0.107 0.000 0.689 28 G HN 0.224 nan 8.290 nan 0.000 0.522 29 M N -0.161 119.387 119.600 -0.087 0.000 2.163 29 M HA 0.430 4.911 4.480 0.001 0.000 0.305 29 M C 0.874 177.110 176.300 -0.106 0.000 1.166 29 M CA 0.143 55.262 55.300 -0.302 0.000 1.132 29 M CB 0.714 33.076 32.600 -0.397 0.000 1.413 29 M HN 0.356 nan 8.290 nan 0.000 0.478 30 K N -0.093 120.246 120.400 -0.101 0.000 2.259 30 K HA 0.608 4.928 4.320 0.001 0.000 0.249 30 K C -1.319 175.265 176.600 -0.027 0.000 0.942 30 K CA -0.964 55.303 56.287 -0.034 0.000 0.816 30 K CB 1.502 33.998 32.500 -0.006 0.000 1.155 30 K HN 0.388 nan 8.250 nan 0.000 0.428 31 V N 4.596 124.510 119.914 0.001 0.000 2.521 31 V HA -0.009 4.111 4.120 0.001 0.000 0.286 31 V C 1.231 177.345 176.094 0.033 0.000 1.034 31 V CA 0.002 62.315 62.300 0.022 0.000 1.045 31 V CB 0.341 32.184 31.823 0.033 0.000 0.974 31 V HN 0.757 nan 8.190 nan 0.000 0.480 32 L N 5.003 126.260 121.223 0.056 0.000 2.269 32 L HA 0.323 4.664 4.340 0.001 0.000 0.200 32 L C 0.925 177.832 176.870 0.061 0.000 1.069 32 L CA 0.589 55.457 54.840 0.047 0.000 0.804 32 L CB -0.070 42.012 42.059 0.039 0.000 0.987 32 L HN 0.781 nan 8.230 nan 0.000 0.468 33 R N -0.788 119.788 120.500 0.127 0.000 2.728 33 R HA 0.491 4.831 4.340 0.001 0.000 0.274 33 R C -1.663 174.788 176.300 0.252 0.000 1.032 33 R CA -0.944 55.248 56.100 0.154 0.000 0.866 33 R CB 1.355 31.714 30.300 0.099 0.000 1.263 33 R HN -0.221 nan 8.270 nan 0.000 0.475 34 K N 0.729 121.279 120.400 0.250 0.000 2.340 34 K HA 0.435 4.755 4.320 0.001 0.000 0.244 34 K C -1.494 175.367 176.600 0.434 0.000 0.973 34 K CA -0.797 55.657 56.287 0.279 0.000 0.828 34 K CB 2.520 35.118 32.500 0.163 0.000 1.226 34 K HN 0.594 nan 8.250 nan 0.000 0.437 35 W N 2.998 124.371 121.300 0.121 0.000 2.604 35 W HA 0.128 4.788 4.660 -0.000 0.000 0.302 35 W C -1.397 175.149 176.519 0.045 0.000 1.013 35 W CA -0.526 56.876 57.345 0.096 0.000 1.338 35 W CB 1.345 30.900 29.460 0.157 0.000 1.233 35 W HN 0.634 nan 8.180 nan 0.000 0.390 36 D N 3.067 123.258 120.400 -0.349 0.000 2.264 36 D HA 0.356 4.996 4.640 0.001 0.000 0.250 36 D C -0.538 175.412 176.300 -0.583 0.000 1.113 36 D CA 0.090 53.901 54.000 -0.314 0.000 0.871 36 D CB 1.808 42.503 40.800 -0.175 0.000 1.167 36 D HN 0.057 nan 8.370 nan 0.000 0.447 37 V N 7.077 126.654 119.914 -0.562 0.000 2.313 37 V HA 0.212 4.332 4.120 0.001 0.000 0.262 37 V C -1.568 174.219 176.094 -0.511 0.000 1.011 37 V CA -1.069 60.849 62.300 -0.636 0.000 0.858 37 V CB 1.107 32.366 31.823 -0.940 0.000 1.104 37 V HN 0.534 nan 8.190 nan 0.000 0.456 38 P HA -0.170 nan 4.420 nan 0.000 0.218 38 P C 1.531 178.712 177.300 -0.198 0.000 1.149 38 P CA 1.257 64.273 63.100 -0.140 0.000 0.817 38 P CB 0.360 32.087 31.700 0.046 0.000 0.785 39 E N 0.316 120.412 120.200 -0.172 0.000 2.204 39 E HA -0.184 4.166 4.350 0.001 0.000 0.195 39 E C 0.408 176.929 176.600 -0.131 0.000 0.990 39 E CA 1.217 57.546 56.400 -0.119 0.000 0.821 39 E CB -0.882 28.767 29.700 -0.084 0.000 0.750 39 E HN 0.267 nan 8.360 nan 0.000 0.477 40 D N 0.848 121.129 120.400 -0.199 0.000 2.462 40 D HA 0.075 4.715 4.640 0.001 0.000 0.221 40 D C -0.257 175.934 176.300 -0.182 0.000 1.173 40 D CA -0.158 53.780 54.000 -0.103 0.000 0.831 40 D CB 0.459 41.312 40.800 0.089 0.000 1.001 40 D HN -0.030 nan 8.370 nan 0.000 0.499 41 K N 0.366 120.453 120.400 -0.521 0.000 3.096 41 K HA -0.224 4.096 4.320 0.001 0.000 0.266 41 K C -0.511 175.524 176.600 -0.942 0.000 1.043 41 K CA 0.641 56.314 56.287 -1.023 0.000 0.758 41 K CB -2.839 29.396 32.500 -0.442 0.000 1.260 41 K HN 0.541 nan 8.250 nan 0.000 0.481 42 Y N -3.761 116.072 120.300 -0.778 0.000 2.597 42 Y HA 0.703 5.253 4.550 0.000 0.000 0.340 42 Y C -0.443 175.460 175.900 0.006 0.000 1.097 42 Y CA -1.145 56.777 58.100 -0.296 0.000 1.037 42 Y CB 1.433 39.797 38.460 -0.161 0.000 1.305 42 Y HN -0.057 nan 8.280 nan 0.000 0.463 43 T N 3.779 118.544 114.554 0.352 0.000 2.848 43 T HA 0.614 4.965 4.350 0.001 0.000 0.285 43 T C -0.816 174.065 174.700 0.301 0.000 0.995 43 T CA -0.672 61.596 62.100 0.280 0.000 0.970 43 T CB 1.168 70.239 68.868 0.338 0.000 0.976 43 T HN 0.644 nan 8.240 nan 0.000 0.441 44 L N 2.567 123.936 121.223 0.243 0.000 2.325 44 L HA 0.842 5.183 4.340 0.001 0.000 0.278 44 L C -0.657 176.236 176.870 0.038 0.000 1.023 44 L CA -1.149 53.752 54.840 0.101 0.000 0.811 44 L CB 1.629 43.761 42.059 0.122 0.000 1.249 44 L HN 0.315 nan 8.230 nan 0.000 0.431 45 V N 2.102 121.928 119.914 -0.147 0.000 2.709 45 V HA 0.461 4.581 4.120 0.001 0.000 0.308 45 V C -0.815 175.078 176.094 -0.335 0.000 1.062 45 V CA -0.516 61.727 62.300 -0.095 0.000 0.901 45 V CB 2.066 33.877 31.823 -0.019 0.000 1.003 45 V HN 0.370 nan 8.190 nan 0.000 0.425 46 F N 4.741 124.660 119.950 -0.051 0.000 2.436 46 F HA 0.806 5.333 4.527 0.000 0.000 0.340 46 F C -0.208 175.534 175.800 -0.096 0.000 1.113 46 F CA -0.592 57.343 58.000 -0.108 0.000 1.022 46 F CB 1.576 40.506 39.000 -0.116 0.000 1.128 46 F HN 0.185 nan 8.300 nan 0.000 0.466 47 L N 2.031 123.259 121.223 0.010 0.000 2.388 47 L HA 0.984 5.325 4.340 0.001 0.000 0.264 47 L C 0.047 176.849 176.870 -0.112 0.000 0.998 47 L CA -0.356 54.446 54.840 -0.063 0.000 0.817 47 L CB 2.260 44.241 42.059 -0.131 0.000 1.338 47 L HN 0.775 nan 8.230 nan 0.000 0.414 48 G N -0.534 108.164 108.800 -0.170 0.000 2.430 48 G HA2 0.311 4.271 3.960 0.001 0.000 0.300 48 G HA3 0.311 4.271 3.960 0.001 0.000 0.300 48 G C -1.122 173.587 174.900 -0.318 0.000 1.330 48 G CA -0.374 44.580 45.100 -0.243 0.000 0.813 48 G HN 0.278 nan 8.290 nan 0.000 0.487 49 Y N 0.197 120.515 120.300 0.030 0.000 2.482 49 Y HA 0.468 5.018 4.550 0.001 0.000 0.270 49 Y C 1.606 177.516 175.900 0.016 0.000 1.152 49 Y CA 0.472 58.585 58.100 0.021 0.000 1.292 49 Y CB 0.916 39.388 38.460 0.019 0.000 1.070 49 Y HN 0.797 nan 8.280 nan 0.000 0.528 50 G N -0.815 108.057 108.800 0.119 0.000 2.645 50 G HA2 0.472 4.432 3.960 0.001 0.000 0.292 50 G HA3 0.472 4.432 3.960 0.001 0.000 0.292 50 G C -3.114 171.807 174.900 0.035 0.000 1.415 50 G CA -1.509 43.634 45.100 0.071 0.000 0.785 50 G HN -0.357 nan 8.290 nan 0.000 0.483 51 P HA 0.265 nan 4.420 nan 0.000 0.274 51 P C 0.266 177.558 177.300 -0.013 0.000 1.237 51 P CA -0.147 62.949 63.100 -0.007 0.000 0.793 51 P CB 1.642 33.333 31.700 -0.015 0.000 0.977 52 E N 0.186 120.359 120.200 -0.046 0.000 2.209 52 E HA -0.178 4.172 4.350 0.001 0.000 0.196 52 E C 1.592 178.171 176.600 -0.036 0.000 0.993 52 E CA 1.454 57.825 56.400 -0.049 0.000 0.819 52 E CB -0.577 29.043 29.700 -0.133 0.000 0.745 52 E HN 0.366 nan 8.360 nan 0.000 0.477 53 M N -0.282 119.294 119.600 -0.041 0.000 2.374 53 M HA -0.097 4.383 4.480 0.001 0.000 0.264 53 M C 1.882 178.174 176.300 -0.014 0.000 1.067 53 M CA 1.270 56.550 55.300 -0.032 0.000 1.103 53 M CB 0.191 32.770 32.600 -0.035 0.000 1.402 53 M HN 0.052 nan 8.290 nan 0.000 0.444 54 S N -3.535 112.163 115.700 -0.003 0.000 2.787 54 S HA 0.376 4.846 4.470 0.001 0.000 0.255 54 S C 0.444 175.057 174.600 0.022 0.000 1.051 54 S CA -0.629 57.576 58.200 0.008 0.000 1.124 54 S CB 0.371 63.576 63.200 0.009 0.000 1.104 54 S HN 0.113 nan 8.310 nan 0.000 0.623 55 S N 1.289 117.007 115.700 0.029 0.000 2.599 55 S HA 0.679 5.150 4.470 0.001 0.000 0.287 55 S C -0.774 173.859 174.600 0.055 0.000 1.105 55 S CA -0.544 57.686 58.200 0.051 0.000 0.899 55 S CB 1.884 65.126 63.200 0.070 0.000 1.100 55 S HN 0.334 nan 8.310 nan 0.000 0.482 56 T N 2.138 116.734 114.554 0.070 0.000 2.806 56 T HA 0.587 4.937 4.350 0.001 0.000 0.290 56 T C 0.187 174.948 174.700 0.101 0.000 0.966 56 T CA -0.479 61.671 62.100 0.082 0.000 1.060 56 T CB 0.736 69.647 68.868 0.070 0.000 0.927 56 T HN 0.572 nan 8.240 nan 0.000 0.485 57 V N 1.551 121.540 119.914 0.126 0.000 3.145 57 V HA 0.865 4.986 4.120 0.001 0.000 0.311 57 V C -1.220 174.926 176.094 0.086 0.000 1.238 57 V CA -1.302 61.056 62.300 0.097 0.000 1.066 57 V CB 1.795 33.681 31.823 0.105 0.000 1.144 57 V HN 0.608 nan 8.190 nan 0.000 0.465 58 L N 1.513 122.724 121.223 -0.020 0.000 2.296 58 L HA 0.634 4.974 4.340 0.001 0.000 0.286 58 L C -0.222 176.517 176.870 -0.217 0.000 1.023 58 L CA -0.068 54.691 54.840 -0.135 0.000 0.812 58 L CB 1.146 43.027 42.059 -0.296 0.000 1.223 58 L HN 1.004 nan 8.230 nan 0.000 0.421 59 E N 5.365 125.383 120.200 -0.304 0.000 2.133 59 E HA 0.424 4.774 4.350 0.001 0.000 0.274 59 E C -1.499 174.836 176.600 -0.441 0.000 0.930 59 E CA -0.600 55.443 56.400 -0.595 0.000 0.770 59 E CB 0.908 30.144 29.700 -0.773 0.000 1.104 59 E HN 0.670 nan 8.360 nan 0.000 0.403 60 L N 3.445 124.425 121.223 -0.406 0.000 2.307 60 L HA 0.438 4.778 4.340 0.001 0.000 0.282 60 L C -0.095 176.672 176.870 -0.173 0.000 1.051 60 L CA -0.642 54.051 54.840 -0.244 0.000 0.804 60 L CB 1.780 43.754 42.059 -0.142 0.000 1.197 60 L HN 0.480 nan 8.230 nan 0.000 0.431 61 T N 1.467 115.962 114.554 -0.098 0.000 2.809 61 T HA 0.310 4.660 4.350 0.001 0.000 0.284 61 T C -1.107 173.667 174.700 0.123 0.000 0.992 61 T CA -0.370 61.725 62.100 -0.007 0.000 0.957 61 T CB 0.834 69.636 68.868 -0.110 0.000 0.942 61 T HN 0.311 nan 8.240 nan 0.000 0.439 62 Y N 4.176 124.549 120.300 0.122 0.000 2.331 62 Y HA 0.461 5.012 4.550 0.001 0.000 0.338 62 Y C -0.362 175.700 175.900 0.269 0.000 0.976 62 Y CA -1.249 56.966 58.100 0.193 0.000 1.137 62 Y CB 0.705 39.270 38.460 0.176 0.000 1.172 62 Y HN 0.463 nan 8.280 nan 0.000 0.478 63 N N 6.502 124.960 118.700 -0.404 0.000 2.426 63 N HA 0.134 4.875 4.740 0.001 0.000 0.275 63 N C -1.064 174.089 175.510 -0.595 0.000 1.019 63 N CA -0.318 52.536 53.050 -0.326 0.000 0.941 63 N CB 0.848 39.281 38.487 -0.089 0.000 1.123 63 N HN 0.735 nan 8.380 nan 0.000 0.486 64 Y N 0.317 120.314 120.300 -0.504 0.000 2.717 64 Y HA -0.026 4.525 4.550 0.001 0.000 0.330 64 Y C 1.805 177.593 175.900 -0.187 0.000 1.217 64 Y CA -0.083 57.819 58.100 -0.331 0.000 1.506 64 Y CB 0.442 38.864 38.460 -0.064 0.000 1.268 64 Y HN 0.824 nan 8.280 nan 0.000 0.561 65 G N 2.114 110.970 108.800 0.092 0.000 2.184 65 G HA2 -0.296 3.665 3.960 0.001 0.000 0.264 65 G HA3 -0.296 3.665 3.960 0.001 0.000 0.264 65 G C -0.340 174.565 174.900 0.009 0.000 0.975 65 G CA 0.049 45.192 45.100 0.071 0.000 0.642 65 G HN 0.497 nan 8.290 nan 0.000 0.536 66 V N 2.170 122.053 119.914 -0.051 0.000 2.348 66 V HA 0.498 4.619 4.120 0.001 0.000 0.270 66 V C 1.510 177.571 176.094 -0.056 0.000 1.037 66 V CA 0.615 62.843 62.300 -0.120 0.000 0.872 66 V CB 1.007 32.715 31.823 -0.190 0.000 1.002 66 V HN 0.617 nan 8.190 nan 0.000 0.464 67 T N 0.099 114.606 114.554 -0.078 0.000 3.065 67 T HA 0.209 4.560 4.350 0.001 0.000 0.252 67 T C 0.641 175.318 174.700 -0.039 0.000 1.099 67 T CA 0.436 62.541 62.100 0.007 0.000 1.063 67 T CB 0.375 69.243 68.868 0.000 0.000 0.948 67 T HN 0.575 nan 8.240 nan 0.000 0.506 68 S N -0.875 114.688 115.700 -0.229 0.000 2.578 68 S HA 0.606 5.077 4.470 0.001 0.000 0.272 68 S C -2.400 171.880 174.600 -0.533 0.000 1.145 68 S CA -0.917 57.164 58.200 -0.197 0.000 0.835 68 S CB 0.892 64.025 63.200 -0.110 0.000 1.104 68 S HN 0.309 nan 8.310 nan 0.000 0.458 69 Y N 1.274 121.498 120.300 -0.127 0.000 2.545 69 Y HA 0.573 5.123 4.550 0.000 0.000 0.348 69 Y C -0.001 175.669 175.900 -0.384 0.000 1.002 69 Y CA -0.793 57.167 58.100 -0.233 0.000 1.039 69 Y CB 1.688 39.989 38.460 -0.264 0.000 1.271 69 Y HN 0.656 nan 8.280 nan 0.000 0.467 70 K N 2.186 122.468 120.400 -0.197 0.000 2.130 70 K HA 0.360 4.680 4.320 0.001 0.000 0.268 70 K C -1.225 175.165 176.600 -0.351 0.000 0.983 70 K CA -0.573 55.581 56.287 -0.221 0.000 0.893 70 K CB 0.636 33.085 32.500 -0.085 0.000 1.066 70 K HN 0.739 nan 8.250 nan 0.000 0.450 71 H N 2.168 121.233 119.070 -0.009 0.000 2.458 71 H HA 0.095 4.651 4.556 0.001 0.000 0.330 71 H C -0.447 174.916 175.328 0.057 0.000 1.111 71 H CA -0.680 55.377 56.048 0.015 0.000 1.245 71 H CB 1.596 31.348 29.762 -0.016 0.000 1.456 71 H HN 0.775 nan 8.280 nan 0.000 0.488 72 D N 0.397 120.917 120.400 0.199 0.000 2.447 72 D HA 0.022 4.663 4.640 0.001 0.000 0.265 72 D C 0.367 176.758 176.300 0.151 0.000 1.250 72 D CA -0.517 53.570 54.000 0.145 0.000 1.046 72 D CB 0.844 41.719 40.800 0.125 0.000 1.095 72 D HN 0.519 nan 8.370 nan 0.000 0.555 73 E N -1.017 119.244 120.200 0.102 0.000 2.419 73 E HA 0.286 4.636 4.350 0.001 0.000 0.190 73 E C 0.521 177.162 176.600 0.067 0.000 1.040 73 E CA -0.217 56.228 56.400 0.075 0.000 0.900 73 E CB 0.505 30.231 29.700 0.043 0.000 1.054 73 E HN 0.483 nan 8.360 nan 0.000 0.462 74 A N 0.918 123.801 122.820 0.105 0.000 1.997 74 A HA 0.024 4.344 4.320 0.001 0.000 0.214 74 A C 0.569 178.228 177.584 0.125 0.000 1.458 74 A CA -0.067 52.030 52.037 0.099 0.000 0.692 74 A CB -0.410 18.654 19.000 0.108 0.000 1.145 74 A HN 0.329 nan 8.150 nan 0.000 0.515 75 Y N 1.573 121.923 120.300 0.084 0.000 2.712 75 Y HA 0.347 4.898 4.550 0.001 0.000 0.333 75 Y C 1.234 177.199 175.900 0.108 0.000 1.225 75 Y CA -0.057 58.100 58.100 0.095 0.000 1.499 75 Y CB 0.536 39.085 38.460 0.149 0.000 1.288 75 Y HN 0.207 nan 8.280 nan 0.000 0.575 76 G N 4.368 112.674 108.800 -0.822 0.000 2.682 76 G HA2 0.148 4.108 3.960 0.001 0.000 0.221 76 G HA3 0.148 4.108 3.960 0.001 0.000 0.221 76 G C -0.257 174.211 174.900 -0.720 0.000 1.386 76 G CA 0.759 45.476 45.100 -0.638 0.000 0.909 76 G HN 0.925 nan 8.290 nan 0.000 0.558 77 H N -2.005 116.650 119.070 -0.692 0.000 2.935 77 H HA 0.399 4.955 4.556 0.001 0.000 0.297 77 H C -1.851 173.526 175.328 0.083 0.000 1.423 77 H CA -0.973 54.994 56.048 -0.135 0.000 1.161 77 H CB 0.534 30.413 29.762 0.194 0.000 1.841 77 H HN 0.210 nan 8.280 nan 0.000 0.506 78 I N 1.157 121.980 120.570 0.422 0.000 2.498 78 I HA 0.569 4.739 4.170 0.001 0.000 0.301 78 I C 0.142 176.472 176.117 0.355 0.000 0.984 78 I CA -0.725 60.778 61.300 0.339 0.000 1.204 78 I CB 1.698 39.860 38.000 0.269 0.000 1.362 78 I HN 0.734 nan 8.210 nan 0.000 0.471 79 A N 7.184 130.163 122.820 0.264 0.000 2.330 79 A HA 0.828 5.148 4.320 0.001 0.000 0.327 79 A C -0.768 176.868 177.584 0.087 0.000 1.155 79 A CA -0.448 51.662 52.037 0.122 0.000 0.803 79 A CB 0.694 19.751 19.000 0.095 0.000 1.208 79 A HN 0.624 nan 8.150 nan 0.000 0.477 80 I N 2.057 122.649 120.570 0.036 0.000 2.436 80 I HA 0.440 4.611 4.170 0.001 0.000 0.289 80 I C 0.773 176.860 176.117 -0.051 0.000 1.010 80 I CA -0.575 60.751 61.300 0.044 0.000 1.098 80 I CB 2.224 40.297 38.000 0.122 0.000 1.266 80 I HN 0.744 nan 8.210 nan 0.000 0.434 81 G N 5.692 114.450 108.800 -0.070 0.000 2.353 81 G HA2 0.549 4.509 3.960 0.001 0.000 0.284 81 G HA3 0.549 4.509 3.960 0.001 0.000 0.284 81 G C -0.377 174.440 174.900 -0.138 0.000 1.172 81 G CA -0.249 44.791 45.100 -0.099 0.000 0.854 81 G HN 0.532 nan 8.290 nan 0.000 0.485 82 V N -0.261 119.579 119.914 -0.122 0.000 3.167 82 V HA 0.599 4.720 4.120 0.001 0.000 0.310 82 V C 0.591 176.634 176.094 -0.085 0.000 1.207 82 V CA -0.811 61.417 62.300 -0.121 0.000 1.059 82 V CB 1.944 33.701 31.823 -0.109 0.000 1.079 82 V HN 0.687 nan 8.190 nan 0.000 0.446 83 E N 0.136 120.291 120.200 -0.074 0.000 2.122 83 E HA 0.067 4.417 4.350 0.001 0.000 0.190 83 E C -0.298 176.281 176.600 -0.036 0.000 0.977 83 E CA 1.179 57.550 56.400 -0.048 0.000 0.820 83 E CB 0.330 30.003 29.700 -0.045 0.000 0.770 83 E HN 0.795 nan 8.360 nan 0.000 0.462 84 D N 0.108 120.483 120.400 -0.041 0.000 2.336 84 D HA 0.093 4.733 4.640 0.001 0.000 0.248 84 D C 0.617 176.892 176.300 -0.041 0.000 1.326 84 D CA -0.198 53.783 54.000 -0.032 0.000 0.973 84 D CB 1.555 42.341 40.800 -0.023 0.000 1.255 84 D HN -0.234 nan 8.370 nan 0.000 0.558 85 V N 4.135 124.019 119.914 -0.049 0.000 2.295 85 V HA -0.212 3.908 4.120 0.001 0.000 0.246 85 V C 2.466 178.532 176.094 -0.048 0.000 1.049 85 V CA 1.516 63.777 62.300 -0.064 0.000 1.024 85 V CB -0.240 31.527 31.823 -0.094 0.000 0.648 85 V HN 0.485 nan 8.190 nan 0.000 0.447 86 K N -0.197 120.181 120.400 -0.036 0.000 2.044 86 K HA -0.274 4.046 4.320 0.001 0.000 0.210 86 K C 2.280 178.868 176.600 -0.020 0.000 1.049 86 K CA 2.066 58.336 56.287 -0.028 0.000 0.927 86 K CB -0.222 32.266 32.500 -0.020 0.000 0.713 86 K HN 0.541 nan 8.250 nan 0.000 0.443 87 E N 0.677 120.867 120.200 -0.018 0.000 2.077 87 E HA -0.202 4.148 4.350 0.001 0.000 0.193 87 E C 2.032 178.626 176.600 -0.009 0.000 0.989 87 E CA 0.776 57.169 56.400 -0.011 0.000 0.800 87 E CB 0.048 29.741 29.700 -0.012 0.000 0.746 87 E HN 0.091 nan 8.360 nan 0.000 0.452 88 L N 0.408 121.620 121.223 -0.020 0.000 2.056 88 L HA -0.131 4.210 4.340 0.001 0.000 0.207 88 L C 2.230 179.095 176.870 -0.008 0.000 1.078 88 L CA 1.315 56.143 54.840 -0.021 0.000 0.749 88 L CB -0.512 41.525 42.059 -0.037 0.000 0.901 88 L HN 0.017 nan 8.230 nan 0.000 0.433 89 V N 0.156 120.063 119.914 -0.011 0.000 2.343 89 V HA -0.298 3.823 4.120 0.001 0.000 0.247 89 V C 2.823 178.927 176.094 0.016 0.000 1.051 89 V CA 1.598 63.900 62.300 0.002 0.000 1.036 89 V CB -1.347 30.466 31.823 -0.015 0.000 0.654 89 V HN 0.613 nan 8.190 nan 0.000 0.451 90 A N -0.015 122.810 122.820 0.008 0.000 1.908 90 A HA -0.332 3.988 4.320 0.001 0.000 0.218 90 A C 2.048 179.653 177.584 0.035 0.000 1.181 90 A CA 2.389 54.434 52.037 0.014 0.000 0.627 90 A CB -0.733 18.270 19.000 0.005 0.000 0.818 90 A HN 0.605 nan 8.150 nan 0.000 0.445 91 D N -1.198 119.230 120.400 0.048 0.000 2.144 91 D HA -0.115 4.525 4.640 0.001 0.000 0.200 91 D C 1.975 178.375 176.300 0.167 0.000 0.978 91 D CA 1.462 55.525 54.000 0.104 0.000 0.833 91 D CB -0.169 40.673 40.800 0.069 0.000 0.961 91 D HN 0.446 nan 8.370 nan 0.000 0.470 92 M N -0.340 119.316 119.600 0.095 0.000 2.065 92 M HA -0.129 4.351 4.480 0.001 0.000 0.259 92 M C 2.319 178.694 176.300 0.125 0.000 1.069 92 M CA 1.475 56.842 55.300 0.111 0.000 1.110 92 M CB -0.065 32.587 32.600 0.087 0.000 1.328 92 M HN -0.037 nan 8.290 nan 0.000 0.405 93 R N -0.110 120.437 120.500 0.079 0.000 2.091 93 R HA -0.196 4.144 4.340 0.001 0.000 0.238 93 R C 2.216 178.533 176.300 0.028 0.000 1.136 93 R CA 1.553 57.684 56.100 0.052 0.000 0.959 93 R CB -0.533 29.785 30.300 0.028 0.000 0.856 93 R HN 0.369 nan 8.270 nan 0.000 0.437 94 K N 0.397 120.802 120.400 0.009 0.000 2.160 94 K HA -0.196 4.125 4.320 0.001 0.000 0.206 94 K C 0.673 177.138 176.600 -0.225 0.000 1.047 94 K CA 1.683 57.907 56.287 -0.105 0.000 0.930 94 K CB -0.023 32.402 32.500 -0.124 0.000 0.720 94 K HN 0.349 nan 8.250 nan 0.000 0.450 95 H N 0.253 119.335 119.070 0.019 0.000 2.507 95 H HA 0.120 4.676 4.556 0.001 0.000 0.294 95 H C -0.668 174.683 175.328 0.039 0.000 1.064 95 H CA 0.248 56.312 56.048 0.027 0.000 1.138 95 H CB 0.581 30.358 29.762 0.025 0.000 1.515 95 H HN 0.277 nan 8.280 nan 0.000 0.547 96 D N -0.599 119.856 120.400 0.093 0.000 3.012 96 D HA -0.162 4.478 4.640 0.001 0.000 0.222 96 D C -0.359 175.993 176.300 0.088 0.000 1.167 96 D CA 0.457 54.499 54.000 0.071 0.000 0.854 96 D CB -1.600 39.231 40.800 0.052 0.000 1.107 96 D HN 0.184 nan 8.370 nan 0.000 0.421 97 V N 1.045 121.033 119.914 0.123 0.000 2.572 97 V HA 0.175 4.295 4.120 0.001 0.000 0.291 97 V C -1.652 174.497 176.094 0.091 0.000 1.039 97 V CA -0.876 61.502 62.300 0.129 0.000 1.055 97 V CB 0.803 32.756 31.823 0.216 0.000 0.969 97 V HN -0.084 nan 8.190 nan 0.000 0.482 98 P HA 0.184 nan 4.420 nan 0.000 0.267 98 P C -0.763 176.594 177.300 0.095 0.000 1.205 98 P CA -0.041 63.094 63.100 0.059 0.000 0.765 98 P CB 0.253 31.969 31.700 0.028 0.000 0.828 99 I N 3.187 123.817 120.570 0.099 0.000 2.328 99 I HA 0.130 4.300 4.170 0.001 0.000 0.287 99 I C 1.235 177.443 176.117 0.151 0.000 1.012 99 I CA -0.172 61.202 61.300 0.123 0.000 1.195 99 I CB 0.798 38.847 38.000 0.081 0.000 1.350 99 I HN 0.391 nan 8.210 nan 0.000 0.464 100 D N 5.363 125.901 120.400 0.230 0.000 2.162 100 D HA -0.129 4.511 4.640 0.001 0.000 0.203 100 D C -0.321 176.148 176.300 0.281 0.000 0.967 100 D CA 1.378 55.530 54.000 0.253 0.000 0.840 100 D CB 0.447 41.450 40.800 0.338 0.000 0.972 100 D HN 0.438 nan 8.370 nan 0.000 0.482 101 Y N -0.176 120.219 120.300 0.158 0.000 2.480 101 Y HA 0.384 4.934 4.550 0.001 0.000 0.329 101 Y C -1.985 173.988 175.900 0.122 0.000 1.127 101 Y CA -1.139 57.042 58.100 0.136 0.000 1.037 101 Y CB 1.384 39.954 38.460 0.182 0.000 1.320 101 Y HN -0.133 nan 8.280 nan 0.000 0.446 102 E N 4.850 124.601 120.200 -0.748 0.000 2.274 102 E HA 0.263 4.613 4.350 0.001 0.000 0.269 102 E C -1.528 174.589 176.600 -0.806 0.000 0.891 102 E CA -0.824 55.222 56.400 -0.590 0.000 0.784 102 E CB 1.226 30.782 29.700 -0.240 0.000 1.225 102 E HN 0.747 nan 8.360 nan 0.000 0.412 103 D N 2.730 122.774 120.400 -0.595 0.000 2.433 103 D HA 0.041 4.682 4.640 0.001 0.000 0.255 103 D C 0.750 176.983 176.300 -0.112 0.000 1.226 103 D CA -0.054 53.787 54.000 -0.265 0.000 1.015 103 D CB 0.759 41.590 40.800 0.052 0.000 1.091 103 D HN 0.342 nan 8.370 nan 0.000 0.527 104 E N -0.578 119.609 120.200 -0.021 0.000 2.170 104 E HA -0.080 4.271 4.350 0.001 0.000 0.191 104 E C 1.791 178.396 176.600 0.009 0.000 0.981 104 E CA 1.127 57.523 56.400 -0.008 0.000 0.830 104 E CB -0.182 29.525 29.700 0.012 0.000 0.775 104 E HN 0.610 nan 8.360 nan 0.000 0.470 105 S N -0.655 115.069 115.700 0.040 0.000 2.528 105 S HA 0.209 4.679 4.470 0.001 0.000 0.219 105 S C 1.583 176.220 174.600 0.061 0.000 0.985 105 S CA 0.548 58.779 58.200 0.052 0.000 0.914 105 S CB 0.423 63.664 63.200 0.070 0.000 0.776 105 S HN 0.286 nan 8.310 nan 0.000 0.526 106 G N 0.920 109.752 108.800 0.052 0.000 2.132 106 G HA2 -0.301 3.659 3.960 0.001 0.000 0.234 106 G HA3 -0.301 3.659 3.960 0.001 0.000 0.234 106 G C 0.170 175.114 174.900 0.074 0.000 0.989 106 G CA 0.259 45.379 45.100 0.033 0.000 0.676 106 G HN 0.566 nan 8.290 nan 0.000 0.522 107 F N 0.195 120.134 119.950 -0.018 0.000 2.187 107 F HA 0.600 5.127 4.527 0.000 0.000 0.295 107 F C 1.136 176.924 175.800 -0.021 0.000 1.091 107 F CA 1.514 59.508 58.000 -0.011 0.000 1.308 107 F CB 0.202 39.207 39.000 0.009 0.000 1.030 107 F HN 0.241 nan 8.300 nan 0.000 0.487 108 M N 0.299 119.755 119.600 -0.240 0.000 2.421 108 M HA 0.573 5.054 4.480 0.001 0.000 0.287 108 M C -1.950 174.260 176.300 -0.151 0.000 1.183 108 M CA -0.555 54.536 55.300 -0.349 0.000 0.916 108 M CB 2.086 34.566 32.600 -0.201 0.000 1.701 108 M HN 0.034 nan 8.290 nan 0.000 0.470 109 A N 2.895 125.590 122.820 -0.208 0.000 2.594 109 A HA 0.874 5.195 4.320 0.001 0.000 0.291 109 A C -2.291 175.190 177.584 -0.172 0.000 1.105 109 A CA -0.493 51.493 52.037 -0.084 0.000 0.694 109 A CB 1.503 20.451 19.000 -0.087 0.000 1.291 109 A HN 0.748 nan 8.150 nan 0.000 0.410 110 F N 0.489 120.505 119.950 0.110 0.000 2.493 110 F HA 0.576 5.103 4.527 0.000 0.000 0.329 110 F C 0.328 176.224 175.800 0.160 0.000 1.126 110 F CA -0.396 57.674 58.000 0.116 0.000 0.937 110 F CB 2.494 41.556 39.000 0.104 0.000 1.146 110 F HN 0.622 nan 8.300 nan 0.000 0.442 111 V N 1.169 121.292 119.914 0.349 0.000 3.046 111 V HA 0.847 4.968 4.120 0.001 0.000 0.316 111 V C -1.188 175.056 176.094 0.250 0.000 1.104 111 V CA -0.967 61.496 62.300 0.272 0.000 1.006 111 V CB 1.810 33.761 31.823 0.213 0.000 1.058 111 V HN 0.398 nan 8.190 nan 0.000 0.440 112 V N 3.174 123.146 119.914 0.097 0.000 2.417 112 V HA 0.436 4.557 4.120 0.001 0.000 0.291 112 V C -0.201 175.751 176.094 -0.237 0.000 1.024 112 V CA -0.326 61.906 62.300 -0.112 0.000 0.861 112 V CB 1.173 32.876 31.823 -0.199 0.000 0.985 112 V HN 1.193 nan 8.190 nan 0.000 0.436 113 D N 5.952 126.141 120.400 -0.351 0.000 2.398 113 D HA 0.232 4.873 4.640 0.001 0.000 0.247 113 D C -1.957 174.035 176.300 -0.513 0.000 1.227 113 D CA -2.037 51.469 54.000 -0.824 0.000 0.980 113 D CB 0.872 41.289 40.800 -0.638 0.000 1.106 113 D HN 0.204 nan 8.370 nan 0.000 0.493 114 P HA -0.051 nan 4.420 nan 0.000 0.221 114 P C 0.289 177.548 177.300 -0.068 0.000 1.145 114 P CA 1.062 64.029 63.100 -0.221 0.000 0.795 114 P CB 0.177 31.788 31.700 -0.149 0.000 0.775 115 D N -2.138 118.270 120.400 0.013 0.000 2.349 115 D HA 0.134 4.774 4.640 0.001 0.000 0.214 115 D C 1.324 177.654 176.300 0.050 0.000 1.063 115 D CA 0.641 54.704 54.000 0.105 0.000 0.847 115 D CB 0.256 41.225 40.800 0.281 0.000 0.933 115 D HN 0.133 nan 8.370 nan 0.000 0.513 116 G N 0.909 109.651 108.800 -0.096 0.000 2.157 116 G HA2 -0.271 3.689 3.960 0.001 0.000 0.239 116 G HA3 -0.271 3.689 3.960 0.001 0.000 0.239 116 G C 0.002 174.467 174.900 -0.726 0.000 0.982 116 G CA -0.332 44.593 45.100 -0.291 0.000 0.650 116 G HN 0.262 nan 8.290 nan 0.000 0.527 117 Y N -0.308 119.768 120.300 -0.373 0.000 2.326 117 Y HA 0.575 5.125 4.550 0.000 0.000 0.333 117 Y C 0.914 176.660 175.900 -0.255 0.000 1.240 117 Y CA -0.384 57.544 58.100 -0.287 0.000 1.365 117 Y CB 0.470 38.984 38.460 0.090 0.000 1.289 117 Y HN 0.185 nan 8.280 nan 0.000 0.548 118 Y N 2.317 122.768 120.300 0.250 0.000 2.323 118 Y HA 0.395 4.945 4.550 0.000 0.000 0.331 118 Y C -0.197 175.913 175.900 0.349 0.000 1.092 118 Y CA -0.659 57.595 58.100 0.258 0.000 1.150 118 Y CB 0.817 39.402 38.460 0.208 0.000 1.200 118 Y HN 0.218 nan 8.280 nan 0.000 0.472 119 I N 2.937 123.793 120.570 0.477 0.000 2.418 119 I HA 0.204 4.375 4.170 0.001 0.000 0.287 119 I C -0.344 175.833 176.117 0.100 0.000 1.008 119 I CA -0.930 60.565 61.300 0.325 0.000 1.104 119 I CB 1.641 39.830 38.000 0.315 0.000 1.264 119 I HN 0.681 nan 8.210 nan 0.000 0.438 120 E N 7.001 127.094 120.200 -0.179 0.000 2.200 120 E HA 0.496 4.847 4.350 0.001 0.000 0.283 120 E C -1.362 175.012 176.600 -0.377 0.000 1.015 120 E CA -0.557 55.407 56.400 -0.727 0.000 0.819 120 E CB 1.148 30.213 29.700 -1.058 0.000 1.081 120 E HN 0.482 nan 8.360 nan 0.000 0.397 121 L N 5.951 126.946 121.223 -0.381 0.000 2.282 121 L HA 0.471 4.812 4.340 0.001 0.000 0.288 121 L C -0.461 176.202 176.870 -0.346 0.000 1.033 121 L CA -0.691 53.998 54.840 -0.251 0.000 0.807 121 L CB 0.848 42.812 42.059 -0.158 0.000 1.209 121 L HN 0.466 nan 8.230 nan 0.000 0.423 122 L N 2.630 123.667 121.223 -0.310 0.000 2.381 122 L HA 0.391 4.731 4.340 0.001 0.000 0.268 122 L C -0.216 176.497 176.870 -0.262 0.000 0.997 122 L CA -0.665 53.921 54.840 -0.424 0.000 0.818 122 L CB 2.366 44.192 42.059 -0.389 0.000 1.310 122 L HN 0.532 nan 8.230 nan 0.000 0.416 123 N N 1.172 119.727 118.700 -0.241 0.000 2.416 123 N HA -0.050 4.691 4.740 0.001 0.000 0.265 123 N C 0.931 176.439 175.510 -0.004 0.000 1.195 123 N CA 0.081 53.096 53.050 -0.059 0.000 0.943 123 N CB 0.810 39.333 38.487 0.059 0.000 1.115 123 N HN 0.673 nan 8.380 nan 0.000 0.481 124 E N 3.453 123.639 120.200 -0.024 0.000 2.077 124 E HA -0.280 4.071 4.350 0.001 0.000 0.193 124 E C 1.456 178.075 176.600 0.032 0.000 0.989 124 E CA 1.103 57.499 56.400 -0.007 0.000 0.800 124 E CB 0.155 29.834 29.700 -0.035 0.000 0.746 124 E HN 0.634 nan 8.360 nan 0.000 0.452 125 K N -0.379 120.040 120.400 0.032 0.000 2.002 125 K HA -0.132 4.188 4.320 0.001 0.000 0.209 125 K C 2.068 178.707 176.600 0.064 0.000 1.048 125 K CA 1.902 58.211 56.287 0.037 0.000 0.930 125 K CB -0.115 32.400 32.500 0.025 0.000 0.714 125 K HN 0.088 nan 8.250 nan 0.000 0.438 126 T N 1.252 115.871 114.554 0.107 0.000 2.746 126 T HA -0.176 4.174 4.350 0.001 0.000 0.267 126 T C 1.667 176.471 174.700 0.174 0.000 1.039 126 T CA 1.602 63.781 62.100 0.132 0.000 1.142 126 T CB -0.170 68.823 68.868 0.208 0.000 0.866 126 T HN 0.245 nan 8.240 nan 0.000 0.444 127 M N 0.768 120.534 119.600 0.277 0.000 2.117 127 M HA 0.017 4.498 4.480 0.001 0.000 0.262 127 M C 1.901 178.278 176.300 0.129 0.000 1.065 127 M CA 1.551 57.015 55.300 0.274 0.000 1.114 127 M CB -0.400 32.323 32.600 0.205 0.000 1.361 127 M HN 0.044 nan 8.290 nan 0.000 0.408 128 M N -0.353 119.297 119.600 0.084 0.000 2.156 128 M HA -0.106 4.375 4.480 0.001 0.000 0.264 128 M C 1.985 178.308 176.300 0.038 0.000 1.067 128 M CA 1.603 56.933 55.300 0.051 0.000 1.131 128 M CB -1.438 31.183 32.600 0.034 0.000 1.368 128 M HN 0.367 nan 8.290 nan 0.000 0.416 129 E N 0.121 120.342 120.200 0.035 0.000 2.085 129 E HA -0.242 4.109 4.350 0.001 0.000 0.194 129 E C 2.046 178.651 176.600 0.008 0.000 0.994 129 E CA 1.297 57.706 56.400 0.016 0.000 0.801 129 E CB -0.091 29.615 29.700 0.009 0.000 0.743 129 E HN 0.189 nan 8.360 nan 0.000 0.453 130 K N 1.200 121.606 120.400 0.010 0.000 2.025 130 K HA -0.076 4.244 4.320 0.001 0.000 0.207 130 K C 1.837 178.444 176.600 0.012 0.000 1.049 130 K CA 1.527 57.810 56.287 -0.007 0.000 0.933 130 K CB -0.529 31.955 32.500 -0.027 0.000 0.714 130 K HN 0.093 nan 8.250 nan 0.000 0.438 131 A N 0.799 123.639 122.820 0.034 0.000 1.858 131 A HA -0.209 4.112 4.320 0.001 0.000 0.216 131 A C 2.226 179.823 177.584 0.022 0.000 1.190 131 A CA 2.026 54.084 52.037 0.035 0.000 0.617 131 A CB -0.790 18.238 19.000 0.046 0.000 0.827 131 A HN 0.594 nan 8.150 nan 0.000 0.443 132 E N -0.308 119.903 120.200 0.019 0.000 2.085 132 E HA -0.138 4.212 4.350 0.001 0.000 0.194 132 E C 2.154 178.758 176.600 0.008 0.000 0.994 132 E CA 1.094 57.502 56.400 0.013 0.000 0.801 132 E CB -0.267 29.439 29.700 0.011 0.000 0.743 132 E HN 0.547 nan 8.360 nan 0.000 0.453 133 A N 1.149 123.972 122.820 0.004 0.000 1.877 133 A HA -0.229 4.091 4.320 0.001 0.000 0.216 133 A C 1.841 179.425 177.584 -0.000 0.000 1.186 133 A CA 2.003 54.039 52.037 -0.001 0.000 0.620 133 A CB -0.632 18.363 19.000 -0.008 0.000 0.822 133 A HN 0.262 nan 8.150 nan 0.000 0.443 134 D N -0.598 119.803 120.400 0.002 0.000 2.144 134 D HA -0.113 4.527 4.640 0.001 0.000 0.199 134 D C 2.030 178.334 176.300 0.007 0.000 0.984 134 D CA 1.229 55.231 54.000 0.004 0.000 0.834 134 D CB -0.319 40.486 40.800 0.008 0.000 0.955 134 D HN 0.487 nan 8.370 nan 0.000 0.465 135 M N 0.128 119.733 119.600 0.009 0.000 2.117 135 M HA -0.155 4.325 4.480 0.001 0.000 0.262 135 M C 1.987 178.291 176.300 0.006 0.000 1.065 135 M CA 1.385 56.691 55.300 0.009 0.000 1.114 135 M CB -0.139 32.468 32.600 0.010 0.000 1.361 135 M HN -0.073 nan 8.290 nan 0.000 0.408 136 K N -0.056 120.346 120.400 0.004 0.000 2.097 136 K HA -0.190 4.131 4.320 0.001 0.000 0.205 136 K C 1.888 178.489 176.600 0.001 0.000 1.050 136 K CA 1.319 57.608 56.287 0.003 0.000 0.938 136 K CB -0.216 32.285 32.500 0.001 0.000 0.718 136 K HN 0.384 nan 8.250 nan 0.000 0.442 137 E N 1.243 121.443 120.200 0.001 0.000 2.150 137 E HA -0.192 4.159 4.350 0.001 0.000 0.193 137 E C 1.479 178.080 176.600 0.001 0.000 0.985 137 E CA 1.114 57.514 56.400 -0.000 0.000 0.814 137 E CB 0.243 29.942 29.700 -0.002 0.000 0.752 137 E HN 0.290 nan 8.360 nan 0.000 0.466 138 Q N -1.377 118.424 119.800 0.003 0.000 2.319 138 Q HA 0.162 4.502 4.340 0.001 0.000 0.202 138 Q C 0.708 176.710 176.000 0.004 0.000 0.896 138 Q CA 0.373 56.178 55.803 0.004 0.000 0.942 138 Q CB 1.237 29.978 28.738 0.005 0.000 1.083 138 Q HN 0.423 nan 8.270 nan 0.000 0.510 139 G N 1.127 109.929 108.800 0.003 0.000 2.141 139 G HA2 -0.290 3.670 3.960 0.001 0.000 0.242 139 G HA3 -0.290 3.670 3.960 0.001 0.000 0.242 139 G C 0.791 175.693 174.900 0.004 0.000 0.982 139 G CA 0.685 45.787 45.100 0.003 0.000 0.662 139 G HN 0.436 nan 8.290 nan 0.000 0.527 140 T N -3.244 111.313 114.554 0.005 0.000 3.040 140 T HA 0.744 5.095 4.350 0.001 0.000 0.250 140 T C 0.927 175.631 174.700 0.006 0.000 1.058 140 T CA 1.303 63.406 62.100 0.006 0.000 0.988 140 T CB 0.762 69.635 68.868 0.007 0.000 0.993 140 T HN 1.816 nan 8.240 nan 0.000 0.519 141 A N 0.000 122.823 122.820 0.005 0.000 2.254 141 A HA 0.000 4.320 4.320 0.001 0.000 0.244 141 A CA 0.000 52.040 52.037 0.005 0.000 0.836 141 A CB 0.000 19.004 19.000 0.006 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486