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 3h0d_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNISDIIEQY LKQVLNXSDQ DIVEIKRSEI ANKFRCVPSQ INYVINTRFT DATA SEQUENCE LERGYIVESK RGGGGYIRIX KVKTKSEAQL IDQLLELIDH RISQSSAEDV DATA SEQUENCE IKRLXEEKVI SEREAKXXLS VXDRSVLYID LPERDELRAR XLKAXLTSLK DATA SEQUENCE YKLEI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.315 177.300 0.025 0.000 1.155 2 P CA 0.000 63.115 63.100 0.026 0.000 0.800 2 P CB 0.000 31.715 31.700 0.024 0.000 0.726 3 N N -0.398 118.315 118.700 0.022 0.000 2.424 3 N HA 0.133 4.873 4.740 0.000 0.000 0.257 3 N C 0.810 176.331 175.510 0.018 0.000 1.250 3 N CA -0.528 52.536 53.050 0.023 0.000 0.946 3 N CB 0.457 38.961 38.487 0.028 0.000 1.175 3 N HN 0.410 nan 8.380 nan 0.000 0.477 4 I N 0.344 120.923 120.570 0.016 0.000 2.361 4 I HA -0.173 3.998 4.170 0.000 0.000 0.251 4 I C 1.763 177.853 176.117 -0.044 0.000 1.133 4 I CA 1.284 62.580 61.300 -0.006 0.000 1.413 4 I CB -0.568 37.440 38.000 0.015 0.000 1.073 4 I HN 0.673 nan 8.210 nan 0.000 0.424 5 S N 0.289 116.000 115.700 0.019 0.000 2.368 5 S HA -0.188 4.282 4.470 0.000 0.000 0.225 5 S C 1.693 176.288 174.600 -0.008 0.000 1.030 5 S CA 1.572 59.799 58.200 0.045 0.000 0.999 5 S CB -0.374 62.927 63.200 0.169 0.000 0.844 5 S HN 0.512 nan 8.310 nan 0.000 0.459 6 D N 1.032 121.431 120.400 -0.002 0.000 2.144 6 D HA 0.030 4.670 4.640 0.000 0.000 0.200 6 D C 1.819 178.107 176.300 -0.020 0.000 0.978 6 D CA 0.678 54.672 54.000 -0.010 0.000 0.833 6 D CB -0.214 40.587 40.800 0.003 0.000 0.961 6 D HN 0.352 nan 8.370 nan 0.000 0.470 7 I N 0.568 121.110 120.570 -0.047 0.000 2.202 7 I HA -0.200 3.971 4.170 0.000 0.000 0.242 7 I C 2.317 178.318 176.117 -0.192 0.000 1.091 7 I CA 0.658 61.922 61.300 -0.060 0.000 1.368 7 I CB -0.026 37.956 38.000 -0.031 0.000 1.058 7 I HN -0.070 nan 8.210 nan 0.000 0.410 8 I N 0.524 120.861 120.570 -0.388 0.000 2.286 8 I HA -0.292 3.878 4.170 0.000 0.000 0.248 8 I C 2.598 178.661 176.117 -0.090 0.000 1.115 8 I CA 1.359 62.340 61.300 -0.531 0.000 1.392 8 I CB -0.386 37.303 38.000 -0.518 0.000 1.065 8 I HN 0.322 nan 8.210 nan 0.000 0.418 9 E N 0.764 120.977 120.200 0.021 0.000 2.031 9 E HA -0.273 4.077 4.350 0.000 0.000 0.193 9 E C 2.193 178.899 176.600 0.177 0.000 0.994 9 E CA 1.202 57.719 56.400 0.195 0.000 0.800 9 E CB 0.042 29.776 29.700 0.056 0.000 0.752 9 E HN 0.362 nan 8.360 nan 0.000 0.447 10 Q N -0.307 119.549 119.800 0.094 0.000 2.135 10 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 10 Q C 1.900 177.981 176.000 0.135 0.000 0.981 10 Q CA 1.463 57.325 55.803 0.098 0.000 0.856 10 Q CB -0.646 28.139 28.738 0.079 0.000 0.902 10 Q HN 0.515 nan 8.270 nan 0.000 0.425 11 Y N 0.736 121.051 120.300 0.026 0.000 2.163 11 Y HA -0.162 4.388 4.550 0.000 0.000 0.288 11 Y C 2.013 177.947 175.900 0.057 0.000 1.136 11 Y CA 1.289 59.431 58.100 0.071 0.000 1.147 11 Y CB -0.254 38.282 38.460 0.126 0.000 0.987 11 Y HN 0.014 nan 8.280 nan 0.000 0.509 12 L N 0.139 121.416 121.223 0.090 0.000 2.093 12 L HA -0.208 4.132 4.340 0.000 0.000 0.208 12 L C 2.457 179.299 176.870 -0.046 0.000 1.085 12 L CA 1.518 56.316 54.840 -0.070 0.000 0.755 12 L CB -0.504 41.438 42.059 -0.195 0.000 0.904 12 L HN 0.131 nan 8.230 nan 0.000 0.435 13 K N -0.358 120.099 120.400 0.095 0.000 2.097 13 K HA -0.241 4.079 4.320 0.000 0.000 0.206 13 K C 2.180 178.804 176.600 0.040 0.000 1.049 13 K CA 1.346 57.713 56.287 0.134 0.000 0.933 13 K CB -0.047 32.549 32.500 0.160 0.000 0.717 13 K HN 0.122 nan 8.250 nan 0.000 0.442 14 Q N 0.903 120.688 119.800 -0.026 0.000 2.119 14 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 14 Q C 1.817 177.751 176.000 -0.111 0.000 0.972 14 Q CA 1.283 57.050 55.803 -0.059 0.000 0.847 14 Q CB -0.031 28.665 28.738 -0.070 0.000 0.903 14 Q HN 0.042 nan 8.270 nan 0.000 0.433 15 V N 0.401 120.188 119.914 -0.213 0.000 2.407 15 V HA -0.250 3.870 4.120 0.000 0.000 0.248 15 V C 2.258 178.300 176.094 -0.087 0.000 1.055 15 V CA 1.585 63.767 62.300 -0.197 0.000 1.049 15 V CB -0.543 31.117 31.823 -0.271 0.000 0.662 15 V HN 0.370 nan 8.190 nan 0.000 0.455 16 L N 0.413 121.610 121.223 -0.043 0.000 2.017 16 L HA -0.135 4.205 4.340 0.000 0.000 0.208 16 L C 1.397 178.280 176.870 0.021 0.000 1.073 16 L CA 1.406 56.256 54.840 0.017 0.000 0.745 16 L CB -0.572 41.547 42.059 0.100 0.000 0.894 16 L HN 0.636 nan 8.230 nan 0.000 0.432 20 D N 1.196 121.592 120.400 -0.007 0.000 2.120 20 D HA -0.004 4.636 4.640 0.000 0.000 0.202 20 D C 1.101 177.400 176.300 -0.002 0.000 0.972 20 D CA 1.215 55.212 54.000 -0.005 0.000 0.837 20 D CB 0.184 40.980 40.800 -0.007 0.000 0.989 20 D HN 0.630 nan 8.370 nan 0.000 0.469 21 Q N 0.219 120.017 119.800 -0.003 0.000 2.319 21 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 21 Q C -0.701 175.303 176.000 0.007 0.000 0.896 21 Q CA -0.084 55.719 55.803 -0.000 0.000 0.942 21 Q CB 0.846 29.581 28.738 -0.004 0.000 1.083 21 Q HN 0.055 nan 8.270 nan 0.000 0.510 22 D N 0.804 121.211 120.400 0.012 0.000 2.716 22 D HA -0.177 4.463 4.640 0.000 0.000 0.239 22 D C -0.977 175.346 176.300 0.039 0.000 1.125 22 D CA 0.709 54.727 54.000 0.030 0.000 0.681 22 D CB -0.824 39.991 40.800 0.024 0.000 1.070 22 D HN 0.392 nan 8.370 nan 0.000 0.432 23 I N -0.619 119.963 120.570 0.022 0.000 2.571 23 I HA 0.481 4.651 4.170 0.000 0.000 0.286 23 I C -1.512 174.601 176.117 -0.008 0.000 1.134 23 I CA -0.957 60.352 61.300 0.015 0.000 1.052 23 I CB 1.539 39.540 38.000 0.002 0.000 1.237 23 I HN -0.133 nan 8.210 nan 0.000 0.435 24 V N 7.154 127.058 119.914 -0.017 0.000 2.495 24 V HA 0.545 4.665 4.120 0.000 0.000 0.298 24 V C -0.703 175.365 176.094 -0.043 0.000 1.031 24 V CA -0.167 62.110 62.300 -0.039 0.000 0.871 24 V CB 1.988 33.776 31.823 -0.058 0.000 0.988 24 V HN 0.880 nan 8.190 nan 0.000 0.432 25 E N 6.000 126.174 120.200 -0.043 0.000 2.166 25 E HA 0.688 5.038 4.350 0.000 0.000 0.275 25 E C -0.834 175.768 176.600 0.003 0.000 0.941 25 E CA -0.669 55.708 56.400 -0.038 0.000 0.784 25 E CB 1.584 31.214 29.700 -0.116 0.000 1.115 25 E HN 0.773 nan 8.360 nan 0.000 0.399 26 I N 0.088 120.685 120.570 0.045 0.000 3.042 26 I HA 0.572 4.742 4.170 0.000 0.000 0.310 26 I C -1.022 175.154 176.117 0.099 0.000 1.117 26 I CA -1.266 60.072 61.300 0.065 0.000 1.003 26 I CB 2.047 40.079 38.000 0.053 0.000 1.228 26 I HN 0.257 nan 8.210 nan 0.000 0.443 27 K N 2.511 122.961 120.400 0.084 0.000 2.293 27 K HA 0.382 4.702 4.320 0.000 0.000 0.267 27 K C 0.812 177.446 176.600 0.057 0.000 1.010 27 K CA -0.621 55.714 56.287 0.080 0.000 0.875 27 K CB 1.453 33.993 32.500 0.067 0.000 1.106 27 K HN 0.721 nan 8.250 nan 0.000 0.450 28 R N 1.877 122.402 120.500 0.042 0.000 2.094 28 R HA -0.207 4.133 4.340 0.000 0.000 0.239 28 R C 1.741 178.061 176.300 0.034 0.000 1.137 28 R CA 2.679 58.797 56.100 0.030 0.000 0.943 28 R CB -0.281 30.027 30.300 0.013 0.000 0.850 28 R HN 0.821 nan 8.270 nan 0.000 0.433 29 S N 0.017 115.732 115.700 0.026 0.000 2.365 29 S HA -0.230 4.240 4.470 0.000 0.000 0.225 29 S C 1.874 176.489 174.600 0.025 0.000 1.039 29 S CA 1.660 59.874 58.200 0.022 0.000 1.033 29 S CB -0.454 62.755 63.200 0.015 0.000 0.887 29 S HN 0.508 nan 8.310 nan 0.000 0.447 30 E N 0.351 120.568 120.200 0.029 0.000 2.085 30 E HA -0.079 4.271 4.350 0.000 0.000 0.194 30 E C 1.974 178.590 176.600 0.027 0.000 0.994 30 E CA 1.386 57.799 56.400 0.023 0.000 0.801 30 E CB -0.112 29.607 29.700 0.031 0.000 0.743 30 E HN 0.494 nan 8.360 nan 0.000 0.453 31 I N 0.332 120.940 120.570 0.062 0.000 2.406 31 I HA -0.138 4.032 4.170 0.000 0.000 0.249 31 I C 2.389 178.594 176.117 0.147 0.000 1.122 31 I CA 0.912 62.282 61.300 0.117 0.000 1.431 31 I CB -1.159 36.925 38.000 0.140 0.000 1.087 31 I HN 0.086 nan 8.210 nan 0.000 0.424 32 A N 1.107 123.982 122.820 0.092 0.000 1.933 32 A HA -0.243 4.077 4.320 0.000 0.000 0.218 32 A C 2.193 179.813 177.584 0.061 0.000 1.175 32 A CA 1.897 53.987 52.037 0.088 0.000 0.628 32 A CB -0.878 18.152 19.000 0.051 0.000 0.814 32 A HN 0.517 nan 8.150 nan 0.000 0.444 33 N N 0.307 119.020 118.700 0.022 0.000 2.058 33 N HA -0.220 4.520 4.740 0.000 0.000 0.191 33 N C 1.876 177.345 175.510 -0.068 0.000 1.037 33 N CA 1.894 54.935 53.050 -0.015 0.000 0.848 33 N CB -0.314 38.160 38.487 -0.021 0.000 1.021 33 N HN 0.602 nan 8.380 nan 0.000 0.422 34 K N -0.526 119.800 120.400 -0.123 0.000 2.160 34 K HA -0.136 4.184 4.320 0.000 0.000 0.206 34 K C 0.810 177.090 176.600 -0.534 0.000 1.047 34 K CA 1.288 57.372 56.287 -0.339 0.000 0.930 34 K CB -0.179 32.054 32.500 -0.445 0.000 0.720 34 K HN 0.173 nan 8.250 nan 0.000 0.450 35 F N 1.037 120.923 119.950 -0.107 0.000 2.641 35 F HA 0.324 4.851 4.527 0.000 0.000 0.302 35 F C -0.204 175.564 175.800 -0.054 0.000 1.098 35 F CA -0.371 57.574 58.000 -0.093 0.000 1.318 35 F CB 0.377 39.316 39.000 -0.100 0.000 1.035 35 F HN -0.082 nan 8.300 nan 0.000 0.551 36 R N 0.107 120.631 120.500 0.041 0.000 3.205 36 R HA -0.207 4.133 4.340 0.000 0.000 0.249 36 R C -0.624 175.706 176.300 0.050 0.000 0.937 36 R CA 0.615 56.731 56.100 0.026 0.000 0.641 36 R CB -2.801 27.502 30.300 0.006 0.000 1.114 36 R HN 0.445 nan 8.270 nan 0.000 0.451 37 C N -3.216 116.120 119.300 0.060 0.000 3.236 37 C HA 0.806 5.266 4.460 0.000 0.000 0.312 37 C C 1.024 176.034 174.990 0.035 0.000 1.374 37 C CA -0.666 58.381 59.018 0.048 0.000 1.455 37 C CB 1.311 29.089 27.740 0.064 0.000 1.834 37 C HN 0.322 nan 8.230 nan 0.000 0.460 38 V N -1.349 118.578 119.914 0.022 0.000 2.834 38 V HA 0.475 4.595 4.120 0.000 0.000 0.301 38 V C -1.567 174.542 176.094 0.024 0.000 1.066 38 V CA -0.903 61.407 62.300 0.017 0.000 1.052 38 V CB 0.125 31.951 31.823 0.006 0.000 1.021 38 V HN 0.818 nan 8.190 nan 0.000 0.480 39 P HA -0.178 nan 4.420 nan 0.000 0.216 39 P C 1.863 179.179 177.300 0.028 0.000 1.157 39 P CA 2.436 65.550 63.100 0.024 0.000 0.880 39 P CB -0.099 31.610 31.700 0.015 0.000 0.791 40 S N -1.254 114.462 115.700 0.025 0.000 2.595 40 S HA -0.170 4.300 4.470 0.000 0.000 0.235 40 S C 2.004 176.640 174.600 0.061 0.000 0.974 40 S CA 0.840 59.062 58.200 0.036 0.000 0.942 40 S CB -0.890 62.326 63.200 0.026 0.000 0.766 40 S HN 0.099 nan 8.310 nan 0.000 0.536 41 Q N 0.953 120.785 119.800 0.054 0.000 2.172 41 Q HA 0.041 4.381 4.340 0.000 0.000 0.200 41 Q C 1.728 177.790 176.000 0.104 0.000 0.964 41 Q CA 1.203 57.053 55.803 0.078 0.000 0.855 41 Q CB -0.312 28.454 28.738 0.047 0.000 0.918 41 Q HN 0.533 nan 8.270 nan 0.000 0.444 42 I N 0.788 121.394 120.570 0.060 0.000 2.202 42 I HA -0.196 3.975 4.170 0.000 0.000 0.242 42 I C 1.499 177.642 176.117 0.045 0.000 1.091 42 I CA 1.236 62.556 61.300 0.033 0.000 1.368 42 I CB -1.658 36.351 38.000 0.015 0.000 1.058 42 I HN 0.270 nan 8.210 nan 0.000 0.410 43 N N 0.460 119.195 118.700 0.058 0.000 2.104 43 N HA -0.269 4.471 4.740 0.000 0.000 0.190 43 N C 1.907 177.467 175.510 0.084 0.000 1.024 43 N CA 1.270 54.354 53.050 0.058 0.000 0.853 43 N CB -0.668 37.854 38.487 0.059 0.000 1.008 43 N HN 0.347 nan 8.380 nan 0.000 0.424 44 Y N 1.212 121.516 120.300 0.007 0.000 2.181 44 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 44 Y C 2.064 177.976 175.900 0.020 0.000 1.146 44 Y CA 0.956 59.061 58.100 0.009 0.000 1.164 44 Y CB -0.478 37.982 38.460 0.001 0.000 0.982 44 Y HN -0.142 nan 8.280 nan 0.000 0.515 45 V N 0.247 120.155 119.914 -0.010 0.000 2.295 45 V HA -0.327 3.793 4.120 0.000 0.000 0.246 45 V C 2.400 178.505 176.094 0.019 0.000 1.049 45 V CA 1.773 64.049 62.300 -0.040 0.000 1.024 45 V CB -0.682 31.176 31.823 0.058 0.000 0.648 45 V HN 0.383 nan 8.190 nan 0.000 0.447 46 I N 0.815 121.420 120.570 0.057 0.000 2.127 46 I HA -0.257 3.913 4.170 0.000 0.000 0.241 46 I C 2.133 178.268 176.117 0.030 0.000 1.075 46 I CA 2.002 63.366 61.300 0.106 0.000 1.334 46 I CB -1.723 36.292 38.000 0.025 0.000 1.040 46 I HN 0.464 nan 8.210 nan 0.000 0.405 47 N N -0.128 118.542 118.700 -0.049 0.000 2.453 47 N HA -0.130 4.610 4.740 0.000 0.000 0.183 47 N C 1.450 176.872 175.510 -0.147 0.000 1.041 47 N CA 1.489 54.494 53.050 -0.075 0.000 0.900 47 N CB 0.041 38.496 38.487 -0.054 0.000 0.961 47 N HN 0.549 nan 8.380 nan 0.000 0.443 48 T N -2.980 111.415 114.554 -0.265 0.000 2.969 48 T HA 0.268 4.618 4.350 0.000 0.000 0.250 48 T C 1.571 176.127 174.700 -0.240 0.000 1.021 48 T CA -0.147 61.779 62.100 -0.289 0.000 1.003 48 T CB 0.396 68.966 68.868 -0.496 0.000 1.040 48 T HN -0.017 nan 8.240 nan 0.000 0.492 49 R N -0.893 119.449 120.500 -0.263 0.000 2.517 49 R HA 0.429 4.769 4.340 0.000 0.000 0.265 49 R C -0.411 175.411 176.300 -0.796 0.000 0.921 49 R CA -0.082 55.743 56.100 -0.458 0.000 1.054 49 R CB 0.598 30.597 30.300 -0.503 0.000 1.340 49 R HN 0.293 nan 8.270 nan 0.000 0.551 50 F N 1.405 121.233 119.950 -0.204 0.000 2.831 50 F HA 0.213 4.740 4.527 0.000 0.000 0.355 50 F C 0.514 176.304 175.800 -0.017 0.000 1.341 50 F CA -0.721 57.124 58.000 -0.260 0.000 1.201 50 F CB 0.776 39.529 39.000 -0.412 0.000 1.058 50 F HN -0.156 nan 8.300 nan 0.000 0.514 51 T N -2.942 111.654 114.554 0.070 0.000 2.881 51 T HA 0.300 4.651 4.350 0.000 0.000 0.278 51 T C 1.409 176.153 174.700 0.073 0.000 0.982 51 T CA -0.707 61.429 62.100 0.060 0.000 0.989 51 T CB 1.411 70.283 68.868 0.007 0.000 1.058 51 T HN 0.248 nan 8.240 nan 0.000 0.529 52 L N 0.268 121.491 121.223 0.000 0.000 2.012 52 L HA -0.102 4.238 4.340 0.000 0.000 0.210 52 L C 2.973 179.805 176.870 -0.064 0.000 1.073 52 L CA 1.968 56.740 54.840 -0.113 0.000 0.748 52 L CB -0.522 41.462 42.059 -0.126 0.000 0.891 52 L HN 0.925 nan 8.230 nan 0.000 0.431 53 E N 0.025 120.233 120.200 0.012 0.000 2.331 53 E HA -0.230 4.120 4.350 0.000 0.000 0.199 53 E C 1.668 178.285 176.600 0.029 0.000 1.008 53 E CA 0.832 57.259 56.400 0.044 0.000 0.843 53 E CB 0.212 29.933 29.700 0.036 0.000 0.761 53 E HN 0.367 nan 8.360 nan 0.000 0.507 54 R N -1.150 119.366 120.500 0.027 0.000 2.362 54 R HA 0.106 4.446 4.340 0.000 0.000 0.227 54 R C 1.083 177.381 176.300 -0.003 0.000 0.905 54 R CA 0.733 56.858 56.100 0.043 0.000 1.067 54 R CB 0.869 31.206 30.300 0.062 0.000 1.078 54 R HN 0.261 nan 8.270 nan 0.000 0.516 55 G N 0.515 109.252 108.800 -0.105 0.000 2.141 55 G HA2 -0.226 3.734 3.960 0.000 0.000 0.164 55 G HA3 -0.226 3.734 3.960 0.000 0.000 0.164 55 G C -0.601 173.889 174.900 -0.683 0.000 1.009 55 G CA -0.456 44.414 45.100 -0.383 0.000 0.677 55 G HN 0.233 nan 8.290 nan 0.000 0.508 56 Y N -1.056 119.194 120.300 -0.082 0.000 2.553 56 Y HA 0.775 5.325 4.550 0.000 0.000 0.347 56 Y C 0.336 176.191 175.900 -0.074 0.000 1.019 56 Y CA -1.288 56.800 58.100 -0.021 0.000 1.032 56 Y CB 1.688 40.234 38.460 0.144 0.000 1.284 56 Y HN 0.105 nan 8.280 nan 0.000 0.466 57 I N 2.196 122.829 120.570 0.105 0.000 2.569 57 I HA 0.635 4.805 4.170 0.000 0.000 0.296 57 I C -1.243 174.924 176.117 0.083 0.000 1.028 57 I CA -1.057 60.265 61.300 0.036 0.000 1.082 57 I CB 1.999 39.989 38.000 -0.016 0.000 1.264 57 I HN 0.280 nan 8.210 nan 0.000 0.429 58 V N 5.505 125.455 119.914 0.060 0.000 2.709 58 V HA 0.453 4.573 4.120 0.000 0.000 0.308 58 V C -0.658 175.463 176.094 0.044 0.000 1.062 58 V CA -0.559 61.774 62.300 0.054 0.000 0.901 58 V CB 2.155 34.005 31.823 0.045 0.000 1.003 58 V HN 0.851 nan 8.190 nan 0.000 0.425 59 E N 2.818 123.053 120.200 0.059 0.000 2.416 59 E HA 0.892 5.242 4.350 0.000 0.000 0.273 59 E C -1.143 175.495 176.600 0.064 0.000 0.935 59 E CA -0.776 55.660 56.400 0.061 0.000 0.784 59 E CB 2.640 32.390 29.700 0.084 0.000 1.301 59 E HN 0.650 nan 8.360 nan 0.000 0.454 60 S N 0.502 116.193 115.700 -0.015 0.000 2.625 60 S HA 0.656 5.126 4.470 0.000 0.000 0.271 60 S C -1.162 173.256 174.600 -0.304 0.000 1.161 60 S CA -1.096 57.005 58.200 -0.165 0.000 0.820 60 S CB 2.082 65.209 63.200 -0.121 0.000 1.137 60 S HN 0.618 nan 8.310 nan 0.000 0.470 61 K N 0.432 120.503 120.400 -0.549 0.000 2.550 61 K HA 0.425 4.745 4.320 0.000 0.000 0.252 61 K C -0.874 175.518 176.600 -0.347 0.000 0.943 61 K CA -0.583 55.438 56.287 -0.442 0.000 0.806 61 K CB 1.707 33.851 32.500 -0.594 0.000 1.289 61 K HN 0.812 nan 8.250 nan 0.000 0.435 62 R N 1.296 121.684 120.500 -0.187 0.000 2.531 62 R HA 0.659 4.999 4.340 0.000 0.000 0.260 62 R C 0.185 176.429 176.300 -0.092 0.000 1.144 62 R CA -0.241 55.785 56.100 -0.123 0.000 1.171 62 R CB 0.477 30.730 30.300 -0.077 0.000 1.199 62 R HN 0.860 nan 8.270 nan 0.000 0.594 63 G N -0.792 107.974 108.800 -0.056 0.000 2.795 63 G HA2 -0.107 3.853 3.960 0.000 0.000 0.664 63 G HA3 -0.107 3.853 3.960 0.000 0.000 0.664 63 G C 0.002 174.890 174.900 -0.019 0.000 1.381 63 G CA -0.762 44.319 45.100 -0.032 0.000 0.853 63 G HN 0.841 nan 8.290 nan 0.000 0.545 64 G N -0.801 107.996 108.800 -0.004 0.000 2.265 64 G HA2 0.542 4.502 3.960 0.000 0.000 0.240 64 G HA3 0.542 4.502 3.960 0.000 0.000 0.240 64 G C 1.676 176.591 174.900 0.024 0.000 1.270 64 G CA 1.839 46.945 45.100 0.010 0.000 0.901 64 G HN 2.644 nan 8.290 nan 0.000 0.507 65 G N 1.026 109.852 108.800 0.043 0.000 2.159 65 G HA2 0.040 4.000 3.960 0.000 0.000 0.256 65 G HA3 0.040 4.000 3.960 0.000 0.000 0.256 65 G C 0.979 175.961 174.900 0.138 0.000 0.977 65 G CA 0.587 45.737 45.100 0.084 0.000 0.652 65 G HN 1.673 nan 8.290 nan 0.000 0.531 66 G N -0.531 108.297 108.800 0.046 0.000 2.716 66 G HA2 0.695 4.655 3.960 0.000 0.000 0.251 66 G HA3 0.695 4.655 3.960 0.000 0.000 0.251 66 G C -0.198 174.731 174.900 0.048 0.000 1.224 66 G CA 0.607 45.663 45.100 -0.072 0.000 0.891 66 G HN 1.888 nan 8.290 nan 0.000 0.561 67 Y N -3.146 117.152 120.300 -0.003 0.000 2.851 67 Y HA 0.601 5.151 4.550 0.000 0.000 0.359 67 Y C -1.383 174.510 175.900 -0.011 0.000 1.231 67 Y CA -1.706 56.390 58.100 -0.005 0.000 1.106 67 Y CB 0.655 39.112 38.460 -0.005 0.000 1.409 67 Y HN 0.516 nan 8.280 nan 0.000 0.454 68 I N 2.247 122.980 120.570 0.272 0.000 2.466 68 I HA 0.535 4.705 4.170 0.000 0.000 0.289 68 I C -0.646 175.601 176.117 0.216 0.000 1.026 68 I CA -0.850 60.551 61.300 0.168 0.000 1.078 68 I CB 2.085 40.108 38.000 0.038 0.000 1.249 68 I HN 0.558 nan 8.210 nan 0.000 0.429 69 R N 6.225 126.847 120.500 0.204 0.000 2.445 69 R HA 0.734 5.074 4.340 0.000 0.000 0.308 69 R C -0.886 175.435 176.300 0.035 0.000 0.961 69 R CA -0.558 55.597 56.100 0.092 0.000 0.862 69 R CB 1.818 32.173 30.300 0.092 0.000 1.144 69 R HN 0.556 nan 8.270 nan 0.000 0.447 73 V N -0.418 119.371 119.914 -0.208 0.000 2.823 73 V HA 0.731 4.851 4.120 0.000 0.000 0.312 73 V C -0.918 175.159 176.094 -0.027 0.000 1.072 73 V CA -0.806 61.437 62.300 -0.095 0.000 0.937 73 V CB 1.823 33.559 31.823 -0.146 0.000 1.013 73 V HN 0.774 nan 8.190 nan 0.000 0.430 74 K N 2.053 122.493 120.400 0.067 0.000 2.207 74 K HA 0.609 4.929 4.320 0.000 0.000 0.255 74 K C 0.127 176.820 176.600 0.155 0.000 0.941 74 K CA -0.193 56.142 56.287 0.080 0.000 0.825 74 K CB 1.872 34.388 32.500 0.027 0.000 1.119 74 K HN 1.111 nan 8.250 nan 0.000 0.430 75 T N 0.707 115.313 114.554 0.088 0.000 2.898 75 T HA 0.204 4.554 4.350 0.000 0.000 0.301 75 T C 0.138 174.793 174.700 -0.075 0.000 1.049 75 T CA -0.407 61.637 62.100 -0.093 0.000 1.095 75 T CB 0.818 69.599 68.868 -0.145 0.000 0.976 75 T HN 0.491 nan 8.240 nan 0.000 0.539 76 K N 1.432 121.762 120.400 -0.117 0.000 2.127 76 K HA 0.361 4.681 4.320 0.000 0.000 0.240 76 K C 1.570 178.127 176.600 -0.072 0.000 1.024 76 K CA -0.829 55.417 56.287 -0.069 0.000 0.918 76 K CB 0.563 33.026 32.500 -0.062 0.000 1.108 76 K HN 0.547 nan 8.250 nan 0.000 0.485 77 S N 1.343 117.014 115.700 -0.049 0.000 2.368 77 S HA -0.123 4.347 4.470 0.000 0.000 0.224 77 S C 1.273 175.842 174.600 -0.051 0.000 1.029 77 S CA 1.288 59.462 58.200 -0.044 0.000 0.988 77 S CB -0.193 62.989 63.200 -0.030 0.000 0.838 77 S HN 0.616 nan 8.310 nan 0.000 0.462 78 E N 1.418 121.587 120.200 -0.051 0.000 2.510 78 E HA -0.051 4.299 4.350 0.000 0.000 0.202 78 E C 1.780 178.337 176.600 -0.071 0.000 1.072 78 E CA 0.708 57.077 56.400 -0.052 0.000 0.883 78 E CB -0.260 29.414 29.700 -0.044 0.000 0.818 78 E HN 0.504 nan 8.360 nan 0.000 0.548 79 A N 1.506 124.267 122.820 -0.098 0.000 2.019 79 A HA -0.191 4.129 4.320 0.000 0.000 0.219 79 A C 2.128 179.654 177.584 -0.097 0.000 1.164 79 A CA 1.004 52.961 52.037 -0.134 0.000 0.644 79 A CB -0.132 18.746 19.000 -0.203 0.000 0.805 79 A HN 0.077 nan 8.150 nan 0.000 0.449 80 Q N -0.203 119.555 119.800 -0.070 0.000 2.172 80 Q HA 0.008 4.348 4.340 0.000 0.000 0.200 80 Q C 2.078 178.052 176.000 -0.042 0.000 0.964 80 Q CA 0.918 56.691 55.803 -0.051 0.000 0.855 80 Q CB -0.443 28.272 28.738 -0.039 0.000 0.918 80 Q HN 0.734 nan 8.270 nan 0.000 0.444 81 L N -0.259 120.938 121.223 -0.042 0.000 2.072 81 L HA -0.105 4.235 4.340 0.000 0.000 0.205 81 L C 2.314 179.163 176.870 -0.035 0.000 1.079 81 L CA 0.873 55.693 54.840 -0.034 0.000 0.752 81 L CB -0.444 41.596 42.059 -0.031 0.000 0.906 81 L HN 0.149 nan 8.230 nan 0.000 0.436 82 I N -0.031 120.510 120.570 -0.047 0.000 2.315 82 I HA -0.269 3.901 4.170 0.000 0.000 0.248 82 I C 1.990 178.083 176.117 -0.040 0.000 1.117 82 I CA 1.057 62.330 61.300 -0.046 0.000 1.404 82 I CB -0.344 37.617 38.000 -0.064 0.000 1.071 82 I HN 0.236 nan 8.210 nan 0.000 0.419 83 D N 0.562 120.934 120.400 -0.047 0.000 2.178 83 D HA -0.181 4.459 4.640 0.000 0.000 0.201 83 D C 2.246 178.534 176.300 -0.021 0.000 0.980 83 D CA 1.095 55.074 54.000 -0.034 0.000 0.842 83 D CB -0.179 40.598 40.800 -0.038 0.000 0.948 83 D HN 0.431 nan 8.370 nan 0.000 0.472 84 Q N -0.246 119.541 119.800 -0.021 0.000 2.079 84 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 84 Q C 2.391 178.385 176.000 -0.011 0.000 0.974 84 Q CA 0.702 56.496 55.803 -0.015 0.000 0.840 84 Q CB 0.042 28.770 28.738 -0.015 0.000 0.898 84 Q HN 0.321 nan 8.270 nan 0.000 0.430 85 L N -0.198 121.017 121.223 -0.013 0.000 2.095 85 L HA -0.142 4.199 4.340 0.000 0.000 0.204 85 L C 2.197 179.064 176.870 -0.006 0.000 1.080 85 L CA 0.176 55.010 54.840 -0.009 0.000 0.759 85 L CB -0.375 41.678 42.059 -0.011 0.000 0.914 85 L HN 0.225 nan 8.230 nan 0.000 0.439 86 L N 0.671 121.889 121.223 -0.008 0.000 2.051 86 L HA -0.272 4.068 4.340 0.000 0.000 0.214 86 L C 2.451 179.324 176.870 0.004 0.000 1.076 86 L CA 1.844 56.683 54.840 -0.002 0.000 0.758 86 L CB -0.759 41.298 42.059 -0.003 0.000 0.890 86 L HN 0.350 nan 8.230 nan 0.000 0.433 87 E N -1.212 118.990 120.200 0.002 0.000 2.516 87 E HA -0.141 4.209 4.350 0.000 0.000 0.199 87 E C 1.941 178.545 176.600 0.007 0.000 1.069 87 E CA 0.219 56.623 56.400 0.006 0.000 0.876 87 E CB 0.031 29.733 29.700 0.003 0.000 0.843 87 E HN 0.552 nan 8.360 nan 0.000 0.530 88 L N 0.503 121.729 121.223 0.005 0.000 2.477 88 L HA 0.205 4.545 4.340 0.000 0.000 0.220 88 L C 0.750 177.625 176.870 0.009 0.000 1.106 88 L CA -0.062 54.781 54.840 0.005 0.000 0.851 88 L CB 0.180 42.241 42.059 0.002 0.000 0.994 88 L HN 0.097 nan 8.230 nan 0.000 0.462 89 I N 0.416 120.991 120.570 0.009 0.000 2.371 89 I HA 0.043 4.213 4.170 0.000 0.000 0.290 89 I C 0.421 176.551 176.117 0.022 0.000 1.028 89 I CA -0.168 61.138 61.300 0.010 0.000 1.345 89 I CB 0.935 38.938 38.000 0.005 0.000 1.407 89 I HN 0.020 nan 8.210 nan 0.000 0.501 90 D N 3.969 124.387 120.400 0.029 0.000 2.311 90 D HA -0.024 4.616 4.640 0.000 0.000 0.284 90 D C 1.188 177.539 176.300 0.084 0.000 1.182 90 D CA 0.430 54.465 54.000 0.058 0.000 1.111 90 D CB 0.338 41.174 40.800 0.060 0.000 1.176 90 D HN 0.507 nan 8.370 nan 0.000 0.539 91 H N -1.114 117.959 119.070 0.004 0.000 2.553 91 H HA 0.187 4.743 4.556 0.000 0.000 0.265 91 H C -0.257 175.074 175.328 0.005 0.000 0.964 91 H CA 0.178 56.229 56.048 0.005 0.000 1.156 91 H CB 0.405 30.170 29.762 0.005 0.000 1.411 91 H HN 0.199 nan 8.280 nan 0.000 0.558 92 R N 0.024 120.536 120.500 0.020 0.000 2.668 92 R HA 0.547 4.887 4.340 0.000 0.000 0.272 92 R C -1.759 174.538 176.300 -0.005 0.000 1.019 92 R CA -0.838 55.253 56.100 -0.015 0.000 0.894 92 R CB 1.743 32.059 30.300 0.026 0.000 1.228 92 R HN 0.071 nan 8.270 nan 0.000 0.460 93 I N 1.468 122.029 120.570 -0.015 0.000 2.743 93 I HA 0.325 4.495 4.170 0.000 0.000 0.292 93 I C -0.735 175.377 176.117 -0.008 0.000 1.343 93 I CA -0.504 60.792 61.300 -0.008 0.000 1.038 93 I CB 2.644 40.639 38.000 -0.009 0.000 1.311 93 I HN 1.052 nan 8.210 nan 0.000 0.426 94 S N 5.006 120.703 115.700 -0.004 0.000 2.624 94 S HA 0.166 4.636 4.470 0.000 0.000 0.263 94 S C 0.833 175.431 174.600 -0.004 0.000 1.287 94 S CA -0.050 58.148 58.200 -0.005 0.000 0.990 94 S CB 1.553 64.751 63.200 -0.003 0.000 0.950 94 S HN 0.851 nan 8.310 nan 0.000 0.561 95 Q N 0.786 120.584 119.800 -0.003 0.000 2.050 95 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 95 Q C 2.215 178.215 176.000 -0.000 0.000 0.980 95 Q CA 2.099 57.902 55.803 -0.001 0.000 0.840 95 Q CB -0.527 28.211 28.738 0.001 0.000 0.898 95 Q HN 0.973 nan 8.270 nan 0.000 0.424 96 S N -0.663 115.037 115.700 -0.000 0.000 2.368 96 S HA -0.130 4.341 4.470 0.000 0.000 0.225 96 S C 2.116 176.716 174.600 -0.000 0.000 1.030 96 S CA 1.480 59.680 58.200 -0.000 0.000 0.999 96 S CB -0.525 62.675 63.200 -0.000 0.000 0.844 96 S HN 0.329 nan 8.310 nan 0.000 0.459 97 S N 1.134 116.834 115.700 -0.001 0.000 2.423 97 S HA 0.206 4.676 4.470 0.000 0.000 0.231 97 S C 1.986 176.585 174.600 -0.001 0.000 1.014 97 S CA 0.887 59.087 58.200 -0.001 0.000 0.965 97 S CB -0.665 62.535 63.200 -0.000 0.000 0.785 97 S HN 0.776 nan 8.310 nan 0.000 0.495 98 A N 0.859 123.678 122.820 -0.002 0.000 1.975 98 A HA 0.089 4.409 4.320 0.000 0.000 0.215 98 A C 1.811 179.394 177.584 -0.001 0.000 1.170 98 A CA 0.854 52.889 52.037 -0.002 0.000 0.656 98 A CB -0.370 18.628 19.000 -0.003 0.000 0.821 98 A HN 0.589 nan 8.150 nan 0.000 0.449 99 E N 0.234 120.434 120.200 -0.001 0.000 2.204 99 E HA -0.169 4.181 4.350 0.000 0.000 0.195 99 E C 0.986 177.585 176.600 -0.001 0.000 0.990 99 E CA 1.056 57.456 56.400 -0.000 0.000 0.821 99 E CB -0.097 29.604 29.700 0.000 0.000 0.750 99 E HN 0.519 nan 8.360 nan 0.000 0.477 100 D N 0.163 120.563 120.400 -0.001 0.000 2.123 100 D HA -0.093 4.547 4.640 0.000 0.000 0.200 100 D C 2.083 178.382 176.300 -0.002 0.000 0.976 100 D CA 0.617 54.616 54.000 -0.002 0.000 0.831 100 D CB -0.153 40.646 40.800 -0.001 0.000 0.974 100 D HN 0.004 nan 8.370 nan 0.000 0.469 101 V N 1.694 121.607 119.914 -0.002 0.000 2.295 101 V HA -0.218 3.902 4.120 0.000 0.000 0.246 101 V C 2.463 178.555 176.094 -0.004 0.000 1.049 101 V CA 1.010 63.308 62.300 -0.003 0.000 1.024 101 V CB -0.233 31.588 31.823 -0.003 0.000 0.648 101 V HN 0.165 nan 8.190 nan 0.000 0.447 102 I N 0.919 121.487 120.570 -0.003 0.000 2.208 102 I HA -0.268 3.902 4.170 0.000 0.000 0.245 102 I C 2.554 178.669 176.117 -0.003 0.000 1.097 102 I CA 2.343 63.642 61.300 -0.003 0.000 1.363 102 I CB -1.326 36.673 38.000 -0.001 0.000 1.051 102 I HN 0.551 nan 8.210 nan 0.000 0.413 103 K N 0.672 121.070 120.400 -0.003 0.000 2.097 103 K HA -0.201 4.119 4.320 0.000 0.000 0.205 103 K C 2.261 178.859 176.600 -0.004 0.000 1.050 103 K CA 1.196 57.482 56.287 -0.003 0.000 0.938 103 K CB -0.339 32.160 32.500 -0.002 0.000 0.718 103 K HN -0.053 nan 8.250 nan 0.000 0.442 104 R N 1.355 121.853 120.500 -0.004 0.000 2.081 104 R HA 0.081 4.421 4.340 0.000 0.000 0.235 104 R C 0.712 177.008 176.300 -0.007 0.000 1.131 104 R CA 1.048 57.144 56.100 -0.006 0.000 0.960 104 R CB -0.773 29.524 30.300 -0.006 0.000 0.856 104 R HN 0.285 nan 8.270 nan 0.000 0.436 108 E N 1.847 122.042 120.200 -0.008 0.000 2.515 108 E HA -0.052 4.298 4.350 0.000 0.000 0.201 108 E C -0.270 176.324 176.600 -0.011 0.000 1.071 108 E CA 0.395 56.789 56.400 -0.010 0.000 0.880 108 E CB -0.088 29.605 29.700 -0.012 0.000 0.828 108 E HN -0.006 nan 8.360 nan 0.000 0.540 109 K N -1.174 119.220 120.400 -0.009 0.000 3.209 109 K HA -0.188 4.132 4.320 0.000 0.000 0.289 109 K C 0.842 177.436 176.600 -0.010 0.000 1.191 109 K CA 0.801 57.083 56.287 -0.009 0.000 0.851 109 K CB -2.244 30.251 32.500 -0.008 0.000 1.242 109 K HN 0.288 nan 8.250 nan 0.000 0.480 110 V N -1.193 118.714 119.914 -0.012 0.000 3.129 110 V HA 0.252 4.372 4.120 0.000 0.000 0.259 110 V C 0.805 176.892 176.094 -0.011 0.000 1.116 110 V CA 1.185 63.476 62.300 -0.015 0.000 1.127 110 V CB -0.527 31.284 31.823 -0.020 0.000 0.742 110 V HN 0.322 nan 8.190 nan 0.000 0.474 111 I N -0.974 119.591 120.570 -0.008 0.000 2.828 111 I HA 0.774 4.944 4.170 0.000 0.000 0.302 111 I C -0.046 176.069 176.117 -0.004 0.000 1.101 111 I CA -0.433 60.864 61.300 -0.005 0.000 1.031 111 I CB 2.105 40.103 38.000 -0.004 0.000 1.231 111 I HN 0.128 nan 8.210 nan 0.000 0.427 112 S N 1.936 117.635 115.700 -0.002 0.000 2.655 112 S HA 0.234 4.704 4.470 0.000 0.000 0.265 112 S C 0.787 175.386 174.600 -0.001 0.000 1.240 112 S CA -0.057 58.142 58.200 -0.001 0.000 0.986 112 S CB 1.551 64.751 63.200 -0.000 0.000 0.985 112 S HN 0.898 nan 8.310 nan 0.000 0.562 113 E N 0.152 120.351 120.200 -0.001 0.000 2.150 113 E HA -0.153 4.197 4.350 0.000 0.000 0.193 113 E C 2.225 178.826 176.600 0.001 0.000 0.985 113 E CA 0.701 57.101 56.400 -0.000 0.000 0.814 113 E CB -0.054 29.646 29.700 -0.000 0.000 0.752 113 E HN 0.714 nan 8.360 nan 0.000 0.466 114 R N 0.571 121.071 120.500 0.001 0.000 2.075 114 R HA -0.135 4.205 4.340 0.000 0.000 0.232 114 R C 1.960 178.262 176.300 0.002 0.000 1.126 114 R CA 1.769 57.871 56.100 0.002 0.000 0.963 114 R CB 0.093 30.394 30.300 0.002 0.000 0.858 114 R HN 0.183 nan 8.270 nan 0.000 0.435 115 E N -0.133 120.068 120.200 0.002 0.000 2.047 115 E HA -0.149 4.201 4.350 0.000 0.000 0.191 115 E C 2.036 178.638 176.600 0.002 0.000 0.987 115 E CA 1.055 57.456 56.400 0.003 0.000 0.799 115 E CB -0.183 29.519 29.700 0.002 0.000 0.752 115 E HN 0.436 nan 8.360 nan 0.000 0.449 116 A N 2.076 124.897 122.820 0.001 0.000 1.892 116 A HA -0.194 4.126 4.320 0.000 0.000 0.218 116 A C 1.331 178.916 177.584 0.002 0.000 1.188 116 A CA 1.210 53.248 52.037 0.001 0.000 0.631 116 A CB -0.375 18.625 19.000 -0.000 0.000 0.822 116 A HN 0.048 nan 8.150 nan 0.000 0.447 121 S N -0.028 115.676 115.700 0.007 0.000 2.419 121 S HA -0.026 4.444 4.470 0.000 0.000 0.233 121 S C 0.813 175.419 174.600 0.010 0.000 1.016 121 S CA 0.959 59.164 58.200 0.008 0.000 0.974 121 S CB -0.124 63.080 63.200 0.007 0.000 0.786 121 S HN 0.136 nan 8.310 nan 0.000 0.492 125 R N 0.534 121.045 120.500 0.019 0.000 2.136 125 R HA -0.213 4.127 4.340 0.000 0.000 0.242 125 R C 2.091 178.417 176.300 0.044 0.000 1.131 125 R CA 2.787 58.898 56.100 0.019 0.000 0.937 125 R CB -0.385 29.921 30.300 0.009 0.000 0.863 125 R HN 0.594 nan 8.270 nan 0.000 0.435 126 S N -0.419 115.313 115.700 0.054 0.000 2.440 126 S HA -0.100 4.370 4.470 0.000 0.000 0.238 126 S C 1.939 176.608 174.600 0.114 0.000 1.010 126 S CA 1.431 59.686 58.200 0.091 0.000 0.972 126 S CB -0.198 63.040 63.200 0.064 0.000 0.774 126 S HN 0.128 nan 8.310 nan 0.000 0.501 127 V N 1.429 121.390 119.914 0.080 0.000 2.500 127 V HA 0.128 4.248 4.120 0.000 0.000 0.243 127 V C 2.432 178.582 176.094 0.094 0.000 1.039 127 V CA 1.019 63.360 62.300 0.068 0.000 1.053 127 V CB -0.575 31.270 31.823 0.038 0.000 0.695 127 V HN 0.447 nan 8.190 nan 0.000 0.463 128 L N -1.211 120.063 121.223 0.086 0.000 2.141 128 L HA -0.135 4.205 4.340 0.000 0.000 0.209 128 L C 2.090 179.056 176.870 0.161 0.000 1.094 128 L CA 2.007 56.898 54.840 0.086 0.000 0.763 128 L CB -0.622 41.462 42.059 0.043 0.000 0.908 128 L HN 0.499 nan 8.230 nan 0.000 0.437 129 Y N 0.322 120.621 120.300 -0.002 0.000 3.074 129 Y HA -0.406 4.144 4.550 -0.000 0.000 0.485 129 Y C 1.042 176.941 175.900 -0.000 0.000 1.081 129 Y CA 1.151 59.251 58.100 -0.001 0.000 2.830 129 Y CB -1.300 37.160 38.460 -0.000 0.000 0.812 129 Y HN 0.222 nan 8.280 nan 0.000 0.542 130 I N 1.274 121.806 120.570 -0.063 0.000 3.112 130 I HA 0.142 4.312 4.170 0.000 0.000 0.284 130 I C 0.570 176.584 176.117 -0.171 0.000 1.227 130 I CA -0.091 61.129 61.300 -0.133 0.000 1.369 130 I CB 0.245 38.244 38.000 -0.001 0.000 1.376 130 I HN 0.141 nan 8.210 nan 0.000 0.608 131 D N 3.786 124.098 120.400 -0.147 0.000 2.358 131 D HA 0.368 5.008 4.640 0.000 0.000 0.244 131 D C 0.064 176.326 176.300 -0.065 0.000 1.163 131 D CA -0.179 53.752 54.000 -0.115 0.000 0.945 131 D CB 1.100 41.845 40.800 -0.092 0.000 1.152 131 D HN 0.406 nan 8.370 nan 0.000 0.451 132 L N 1.742 122.933 121.223 -0.053 0.000 2.436 132 L HA 0.150 4.490 4.340 0.000 0.000 0.265 132 L C -0.769 176.089 176.870 -0.021 0.000 1.168 132 L CA -1.241 53.580 54.840 -0.031 0.000 0.815 132 L CB 0.366 42.408 42.059 -0.028 0.000 1.109 132 L HN 0.292 nan 8.230 nan 0.000 0.462 133 P HA -0.052 nan 4.420 nan 0.000 0.227 133 P C 0.826 178.125 177.300 -0.002 0.000 1.161 133 P CA 0.676 63.776 63.100 -0.000 0.000 0.788 133 P CB 0.396 32.105 31.700 0.015 0.000 0.822 134 E N 0.739 120.938 120.200 -0.002 0.000 2.197 134 E HA -0.227 4.123 4.350 0.000 0.000 0.205 134 E C 2.245 178.836 176.600 -0.016 0.000 1.029 134 E CA 1.444 57.841 56.400 -0.005 0.000 0.828 134 E CB -0.792 28.906 29.700 -0.002 0.000 0.737 134 E HN 0.254 nan 8.360 nan 0.000 0.464 135 R N 0.444 120.931 120.500 -0.021 0.000 2.105 135 R HA -0.170 4.170 4.340 0.000 0.000 0.239 135 R C 1.041 177.328 176.300 -0.022 0.000 1.135 135 R CA 1.757 57.845 56.100 -0.021 0.000 0.967 135 R CB 0.021 30.303 30.300 -0.029 0.000 0.861 135 R HN 0.124 nan 8.270 nan 0.000 0.442 136 D N -0.160 120.227 120.400 -0.022 0.000 2.234 136 D HA -0.076 4.564 4.640 0.000 0.000 0.205 136 D C 1.433 177.705 176.300 -0.047 0.000 0.962 136 D CA 0.889 54.874 54.000 -0.025 0.000 0.855 136 D CB 0.092 40.884 40.800 -0.013 0.000 0.951 136 D HN 0.385 nan 8.370 nan 0.000 0.500 137 E N -0.046 120.117 120.200 -0.061 0.000 2.107 137 E HA -0.090 4.260 4.350 0.000 0.000 0.191 137 E C 1.949 178.464 176.600 -0.141 0.000 0.982 137 E CA 0.215 56.528 56.400 -0.145 0.000 0.809 137 E CB 0.057 29.680 29.700 -0.128 0.000 0.756 137 E HN 0.114 nan 8.360 nan 0.000 0.459 138 L N 1.160 122.338 121.223 -0.076 0.000 2.093 138 L HA -0.124 4.216 4.340 0.000 0.000 0.208 138 L C 2.311 179.155 176.870 -0.044 0.000 1.085 138 L CA 1.635 56.444 54.840 -0.052 0.000 0.755 138 L CB -0.156 41.889 42.059 -0.022 0.000 0.904 138 L HN -0.098 nan 8.230 nan 0.000 0.435 139 R N -0.506 119.972 120.500 -0.038 0.000 2.096 139 R HA -0.139 4.201 4.340 0.000 0.000 0.235 139 R C 2.153 178.433 176.300 -0.034 0.000 1.127 139 R CA 1.279 57.363 56.100 -0.026 0.000 0.968 139 R CB -0.341 29.948 30.300 -0.019 0.000 0.861 139 R HN 0.550 nan 8.270 nan 0.000 0.440 140 A N 1.240 124.026 122.820 -0.056 0.000 1.873 140 A HA -0.078 4.242 4.320 0.000 0.000 0.215 140 A C 1.179 178.729 177.584 -0.056 0.000 1.186 140 A CA 0.717 52.718 52.037 -0.060 0.000 0.616 140 A CB -0.346 18.599 19.000 -0.092 0.000 0.823 140 A HN 0.272 nan 8.150 nan 0.000 0.442 144 K N 1.056 121.456 120.400 0.000 0.000 2.097 144 K HA 0.145 4.465 4.320 0.000 0.000 0.206 144 K C 1.071 177.682 176.600 0.020 0.000 1.049 144 K CA 1.070 57.362 56.287 0.009 0.000 0.933 144 K CB -0.189 32.315 32.500 0.008 0.000 0.717 144 K HN 0.450 nan 8.250 nan 0.000 0.442 148 T N 0.346 114.923 114.554 0.038 0.000 2.720 148 T HA -0.203 4.147 4.350 0.000 0.000 0.268 148 T C 1.867 176.649 174.700 0.137 0.000 1.037 148 T CA 2.326 64.478 62.100 0.086 0.000 1.144 148 T CB -0.083 68.857 68.868 0.120 0.000 0.864 148 T HN 0.402 nan 8.240 nan 0.000 0.444 149 S N 1.090 116.855 115.700 0.108 0.000 2.370 149 S HA -0.057 4.413 4.470 0.000 0.000 0.226 149 S C 1.973 176.631 174.600 0.096 0.000 1.033 149 S CA 1.015 59.286 58.200 0.119 0.000 1.011 149 S CB -0.537 62.706 63.200 0.070 0.000 0.852 149 S HN 0.511 nan 8.310 nan 0.000 0.457 150 L N 0.830 122.075 121.223 0.036 0.000 2.465 150 L HA 0.111 4.451 4.340 0.000 0.000 0.224 150 L C 2.567 179.408 176.870 -0.048 0.000 1.145 150 L CA 0.968 55.809 54.840 0.002 0.000 0.834 150 L CB -0.331 41.722 42.059 -0.010 0.000 0.944 150 L HN 0.345 nan 8.230 nan 0.000 0.451 151 K N -0.480 119.855 120.400 -0.108 0.000 2.366 151 K HA -0.046 4.274 4.320 0.000 0.000 0.198 151 K C -0.305 175.992 176.600 -0.506 0.000 1.044 151 K CA 0.531 56.619 56.287 -0.332 0.000 0.973 151 K CB 0.279 32.510 32.500 -0.450 0.000 0.767 151 K HN 0.116 nan 8.250 nan 0.000 0.475 152 Y N 0.209 120.504 120.300 -0.009 0.000 2.602 152 Y HA 0.317 4.867 4.550 0.000 0.000 0.342 152 Y C -0.605 175.289 175.900 -0.011 0.000 1.029 152 Y CA -1.160 56.932 58.100 -0.013 0.000 1.080 152 Y CB 1.737 40.189 38.460 -0.014 0.000 1.284 152 Y HN -0.194 nan 8.280 nan 0.000 0.485 153 K N 0.423 120.924 120.400 0.167 0.000 2.480 153 K HA 0.694 5.014 4.320 0.000 0.000 0.258 153 K C -1.733 174.912 176.600 0.074 0.000 0.990 153 K CA -0.949 55.391 56.287 0.087 0.000 0.857 153 K CB 1.826 34.353 32.500 0.045 0.000 1.384 153 K HN 0.522 nan 8.250 nan 0.000 0.446 154 L N 1.412 122.660 121.223 0.042 0.000 2.467 154 L HA 0.085 4.425 4.340 0.000 0.000 0.270 154 L C 1.362 178.241 176.870 0.014 0.000 1.205 154 L CA 0.024 54.877 54.840 0.021 0.000 0.828 154 L CB 0.535 42.603 42.059 0.015 0.000 1.101 154 L HN 0.887 nan 8.230 nan 0.000 0.479 155 E N 1.552 121.752 120.200 0.000 0.000 2.511 155 E HA 0.013 4.363 4.350 0.000 0.000 0.196 155 E C 0.085 176.685 176.600 -0.000 0.000 1.066 155 E CA 0.125 56.523 56.400 -0.004 0.000 0.871 155 E CB 0.153 29.841 29.700 -0.020 0.000 0.863 155 E HN 0.448 nan 8.360 nan 0.000 0.520 156 I N 0.000 120.572 120.570 0.003 0.000 2.984 156 I HA 0.000 4.170 4.170 0.000 0.000 0.288 156 I CA 0.000 61.302 61.300 0.003 0.000 1.566 156 I CB 0.000 38.001 38.000 0.002 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494