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 2prr_1_J DATA FIRST_RESID 5 DATA SEQUENCE AHPISRYPVP ELAALPDDIR QRILEVQDKA GFVPNVFLTL AHRPDEFRAF DATA SEQUENCE FAYHDALXLK DGGLTKGERE XIVVATSAAN QCLYCVVAHG AILRIYEKKP DATA SEQUENCE LVADQVAVNY LKADIPPRQR AXLDFALKVC KASHEVNEAD FEALREHGFT DATA SEQUENCE DEDAWDIAAI TAFFGLSNRX ANTIGXRPND EFFLXGRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.523 177.584 -0.101 0.000 1.274 5 A CA 0.000 51.986 52.037 -0.084 0.000 0.836 5 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 6 H N 1.057 120.134 119.070 0.012 0.000 2.652 6 H HA 0.312 4.868 4.556 -0.000 0.000 0.349 6 H C -2.062 173.288 175.328 0.036 0.000 1.099 6 H CA -0.353 55.708 56.048 0.020 0.000 1.417 6 H CB 0.414 30.190 29.762 0.022 0.000 1.457 6 H HN 0.406 nan 8.280 nan 0.000 0.568 7 P HA -0.023 nan 4.420 nan 0.000 0.266 7 P C 1.167 178.542 177.300 0.126 0.000 1.195 7 P CA 0.167 63.331 63.100 0.106 0.000 0.768 7 P CB 0.466 32.211 31.700 0.075 0.000 0.838 8 I N -1.185 119.455 120.570 0.117 0.000 3.883 8 I HA 0.286 4.456 4.170 -0.000 0.000 0.326 8 I C 0.384 176.569 176.117 0.114 0.000 1.283 8 I CA 0.118 61.502 61.300 0.140 0.000 1.161 8 I CB 0.224 38.322 38.000 0.164 0.000 1.012 8 I HN 0.235 nan 8.210 nan 0.000 0.421 9 S N 1.242 116.992 115.700 0.083 0.000 2.595 9 S HA 0.360 4.830 4.470 -0.000 0.000 0.270 9 S C 0.407 175.027 174.600 0.034 0.000 1.145 9 S CA -0.680 57.560 58.200 0.068 0.000 0.825 9 S CB 1.397 64.640 63.200 0.073 0.000 1.107 9 S HN 0.483 nan 8.310 nan 0.000 0.461 10 R N 0.598 121.104 120.500 0.009 0.000 2.276 10 R HA 0.245 4.584 4.340 -0.000 0.000 0.196 10 R C -0.388 175.785 176.300 -0.211 0.000 0.961 10 R CA 0.201 56.240 56.100 -0.100 0.000 1.024 10 R CB -0.295 29.910 30.300 -0.158 0.000 0.940 10 R HN 0.508 nan 8.270 nan 0.000 0.480 11 Y N 1.840 122.076 120.300 -0.107 0.000 2.354 11 Y HA 0.383 4.933 4.550 -0.000 0.000 0.322 11 Y C -1.901 173.846 175.900 -0.255 0.000 1.253 11 Y CA -2.891 55.074 58.100 -0.225 0.000 1.272 11 Y CB 0.701 38.964 38.460 -0.328 0.000 1.255 11 Y HN -0.057 nan 8.280 nan 0.000 0.500 12 P HA 0.019 nan 4.420 nan 0.000 0.265 12 P C -1.252 176.019 177.300 -0.048 0.000 1.187 12 P CA 0.148 63.196 63.100 -0.086 0.000 0.766 12 P CB 0.422 32.126 31.700 0.007 0.000 0.820 13 V N 5.107 125.048 119.914 0.045 0.000 2.407 13 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 13 V C -1.787 174.365 176.094 0.097 0.000 1.018 13 V CA -1.556 60.794 62.300 0.084 0.000 0.842 13 V CB 1.247 33.115 31.823 0.076 0.000 0.996 13 V HN 0.607 nan 8.190 nan 0.000 0.426 14 P HA 0.331 nan 4.420 nan 0.000 0.277 14 P C -0.480 176.853 177.300 0.054 0.000 1.240 14 P CA -0.509 62.641 63.100 0.082 0.000 0.798 14 P CB 0.923 32.665 31.700 0.071 0.000 0.979 15 E N 1.160 121.383 120.200 0.038 0.000 2.344 15 E HA 0.003 4.353 4.350 -0.000 0.000 0.270 15 E C 0.972 177.578 176.600 0.011 0.000 1.021 15 E CA -0.354 56.061 56.400 0.025 0.000 0.887 15 E CB 0.865 30.577 29.700 0.019 0.000 0.997 15 E HN 0.369 nan 8.360 nan 0.000 0.429 16 L N 3.917 125.145 121.223 0.008 0.000 2.187 16 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 16 L C 1.912 178.770 176.870 -0.021 0.000 1.100 16 L CA 2.125 56.959 54.840 -0.010 0.000 0.765 16 L CB -0.538 41.517 42.059 -0.007 0.000 0.904 16 L HN 0.671 nan 8.230 nan 0.000 0.437 17 A N -0.615 122.198 122.820 -0.011 0.000 1.877 17 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 17 A C 2.236 179.809 177.584 -0.018 0.000 1.186 17 A CA 1.413 53.442 52.037 -0.013 0.000 0.620 17 A CB -0.989 18.007 19.000 -0.006 0.000 0.822 17 A HN 0.472 nan 8.150 nan 0.000 0.443 18 A N -0.878 121.933 122.820 -0.014 0.000 2.261 18 A HA 0.449 4.769 4.320 -0.000 0.000 0.208 18 A C 0.633 178.198 177.584 -0.031 0.000 1.223 18 A CA -0.070 51.957 52.037 -0.016 0.000 0.833 18 A CB -0.526 18.471 19.000 -0.006 0.000 0.830 18 A HN 0.423 nan 8.150 nan 0.000 0.483 19 L N 0.478 121.673 121.223 -0.047 0.000 2.334 19 L HA 0.329 4.669 4.340 -0.000 0.000 0.277 19 L C -2.275 174.550 176.870 -0.075 0.000 1.075 19 L CA -2.301 52.492 54.840 -0.079 0.000 0.804 19 L CB 0.996 42.983 42.059 -0.120 0.000 1.174 19 L HN -0.006 nan 8.230 nan 0.000 0.438 20 P HA -0.033 nan 4.420 nan 0.000 0.266 20 P C 0.517 177.781 177.300 -0.059 0.000 1.186 20 P CA 0.608 63.673 63.100 -0.058 0.000 0.767 20 P CB 0.459 32.127 31.700 -0.054 0.000 0.820 21 D N 2.130 122.509 120.400 -0.036 0.000 2.218 21 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 21 D C 1.290 177.575 176.300 -0.024 0.000 0.976 21 D CA 1.543 55.525 54.000 -0.030 0.000 0.853 21 D CB -0.642 40.148 40.800 -0.017 0.000 0.939 21 D HN 0.606 nan 8.370 nan 0.000 0.481 22 D N 0.294 120.687 120.400 -0.013 0.000 2.117 22 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 22 D C 2.092 178.402 176.300 0.016 0.000 0.982 22 D CA 0.607 54.616 54.000 0.015 0.000 0.828 22 D CB -0.465 40.360 40.800 0.041 0.000 0.967 22 D HN 0.558 nan 8.370 nan 0.000 0.464 23 I N 0.487 121.025 120.570 -0.054 0.000 2.193 23 I HA -0.166 4.004 4.170 -0.000 0.000 0.240 23 I C 2.875 178.910 176.117 -0.136 0.000 1.084 23 I CA 0.773 61.965 61.300 -0.179 0.000 1.365 23 I CB -0.201 37.508 38.000 -0.484 0.000 1.064 23 I HN -0.143 nan 8.210 nan 0.000 0.410 24 R N 0.349 120.778 120.500 -0.118 0.000 2.117 24 R HA -0.262 4.078 4.340 -0.000 0.000 0.243 24 R C 2.268 178.528 176.300 -0.067 0.000 1.143 24 R CA 1.607 57.655 56.100 -0.087 0.000 0.968 24 R CB -0.400 29.860 30.300 -0.066 0.000 0.863 24 R HN 0.322 nan 8.270 nan 0.000 0.444 25 Q N 1.094 120.868 119.800 -0.044 0.000 2.172 25 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 25 Q C 1.918 177.897 176.000 -0.036 0.000 0.964 25 Q CA 1.496 57.280 55.803 -0.032 0.000 0.855 25 Q CB -0.101 28.631 28.738 -0.010 0.000 0.918 25 Q HN 0.201 nan 8.270 nan 0.000 0.444 26 R N -0.447 120.048 120.500 -0.008 0.000 2.066 26 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 26 R C 2.118 178.312 176.300 -0.178 0.000 1.131 26 R CA 1.436 57.530 56.100 -0.009 0.000 0.955 26 R CB -0.257 30.138 30.300 0.159 0.000 0.851 26 R HN 0.389 nan 8.270 nan 0.000 0.432 27 I N 1.102 121.563 120.570 -0.183 0.000 2.202 27 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 27 I C 2.921 178.881 176.117 -0.262 0.000 1.091 27 I CA 1.438 62.540 61.300 -0.329 0.000 1.368 27 I CB -0.676 37.222 38.000 -0.169 0.000 1.058 27 I HN 0.233 nan 8.210 nan 0.000 0.410 28 L N 0.165 121.296 121.223 -0.154 0.000 2.013 28 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 28 L C 2.495 179.289 176.870 -0.127 0.000 1.073 28 L CA 2.718 57.488 54.840 -0.116 0.000 0.753 28 L CB -1.596 40.419 42.059 -0.074 0.000 0.890 28 L HN 0.389 nan 8.230 nan 0.000 0.432 29 E N -0.863 119.262 120.200 -0.125 0.000 2.077 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 29 E C 2.281 178.794 176.600 -0.145 0.000 0.989 29 E CA 1.387 57.724 56.400 -0.105 0.000 0.800 29 E CB -0.055 29.604 29.700 -0.069 0.000 0.746 29 E HN 0.467 nan 8.360 nan 0.000 0.452 30 V N 0.797 120.562 119.914 -0.249 0.000 2.427 30 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 30 V C 2.401 178.334 176.094 -0.268 0.000 1.051 30 V CA 2.349 64.474 62.300 -0.292 0.000 1.048 30 V CB -0.260 31.236 31.823 -0.545 0.000 0.666 30 V HN 0.378 nan 8.190 nan 0.000 0.456 31 Q N -0.279 119.367 119.800 -0.257 0.000 2.135 31 Q HA -0.311 4.029 4.340 -0.000 0.000 0.204 31 Q C 1.924 177.849 176.000 -0.126 0.000 0.981 31 Q CA 2.619 58.307 55.803 -0.192 0.000 0.856 31 Q CB -0.295 28.364 28.738 -0.131 0.000 0.902 31 Q HN 0.826 nan 8.270 nan 0.000 0.425 32 D N -0.604 119.736 120.400 -0.101 0.000 2.117 32 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 32 D C 2.047 178.307 176.300 -0.066 0.000 0.987 32 D CA 2.476 56.437 54.000 -0.065 0.000 0.829 32 D CB -0.070 40.699 40.800 -0.050 0.000 0.961 32 D HN 0.312 nan 8.370 nan 0.000 0.460 33 K N -0.048 120.301 120.400 -0.085 0.000 2.097 33 K HA 0.235 4.555 4.320 -0.000 0.000 0.205 33 K C 2.014 178.562 176.600 -0.087 0.000 1.050 33 K CA 1.635 57.880 56.287 -0.070 0.000 0.938 33 K CB -0.681 31.785 32.500 -0.057 0.000 0.718 33 K HN 0.324 nan 8.250 nan 0.000 0.442 34 A N -2.293 120.432 122.820 -0.159 0.000 2.419 34 A HA 0.510 4.830 4.320 -0.000 0.000 0.233 34 A C 2.043 179.583 177.584 -0.075 0.000 1.217 34 A CA 1.141 53.057 52.037 -0.202 0.000 0.944 34 A CB 0.171 18.840 19.000 -0.552 0.000 1.025 34 A HN 1.496 nan 8.150 nan 0.000 0.524 35 G N -1.129 107.641 108.800 -0.050 0.000 2.205 35 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 35 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 35 G C 0.151 175.146 174.900 0.159 0.000 0.980 35 G CA 0.883 46.023 45.100 0.066 0.000 0.632 35 G HN 1.717 nan 8.290 nan 0.000 0.533 36 F N -2.323 117.583 119.950 -0.073 0.000 2.779 36 F HA 0.762 5.289 4.527 -0.000 0.000 0.316 36 F C -0.850 174.916 175.800 -0.057 0.000 1.164 36 F CA -1.856 56.105 58.000 -0.064 0.000 0.924 36 F CB 1.121 40.073 39.000 -0.079 0.000 1.348 36 F HN 0.227 nan 8.300 nan 0.000 0.467 37 V N 2.404 122.312 119.914 -0.009 0.000 2.313 37 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 37 V C -2.313 173.912 176.094 0.218 0.000 1.017 37 V CA -1.946 60.301 62.300 -0.088 0.000 0.823 37 V CB 0.931 32.747 31.823 -0.013 0.000 1.010 37 V HN 0.562 nan 8.190 nan 0.000 0.443 38 P HA 0.025 nan 4.420 nan 0.000 0.263 38 P C 0.546 178.262 177.300 0.692 0.000 1.175 38 P CA 0.294 63.814 63.100 0.700 0.000 0.761 38 P CB 0.473 32.661 31.700 0.814 0.000 0.794 39 N N 1.736 120.853 118.700 0.695 0.000 2.519 39 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 39 N C 1.641 177.291 175.510 0.234 0.000 1.062 39 N CA 0.429 53.753 53.050 0.457 0.000 0.910 39 N CB -0.654 38.102 38.487 0.449 0.000 0.958 39 N HN 0.207 nan 8.380 nan 0.000 0.445 40 V N 0.122 120.097 119.914 0.101 0.000 2.295 40 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 40 V C 1.608 177.684 176.094 -0.029 0.000 1.049 40 V CA 1.506 63.663 62.300 -0.239 0.000 1.024 40 V CB -0.478 31.073 31.823 -0.453 0.000 0.648 40 V HN 0.034 nan 8.190 nan 0.000 0.447 41 F N 0.628 120.731 119.950 0.255 0.000 2.043 41 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 41 F C 2.621 178.631 175.800 0.350 0.000 1.121 41 F CA 2.931 61.144 58.000 0.355 0.000 1.199 41 F CB -1.424 37.687 39.000 0.185 0.000 0.968 41 F HN 0.265 nan 8.300 nan 0.000 0.478 42 L N 0.027 121.499 121.223 0.416 0.000 2.046 42 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 42 L C 2.481 179.472 176.870 0.202 0.000 1.077 42 L CA 2.555 57.551 54.840 0.260 0.000 0.747 42 L CB -2.270 39.916 42.059 0.213 0.000 0.896 42 L HN 0.467 nan 8.230 nan 0.000 0.432 43 T N -2.753 111.897 114.554 0.160 0.000 2.812 43 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 43 T C 2.005 176.761 174.700 0.095 0.000 1.042 43 T CA 1.434 63.589 62.100 0.091 0.000 1.140 43 T CB -0.556 68.323 68.868 0.018 0.000 0.870 43 T HN 0.530 nan 8.240 nan 0.000 0.445 44 L N 0.915 122.192 121.223 0.090 0.000 2.376 44 L HA 0.222 4.562 4.340 -0.000 0.000 0.219 44 L C 3.121 180.167 176.870 0.294 0.000 1.133 44 L CA 0.616 55.517 54.840 0.101 0.000 0.816 44 L CB -0.637 41.352 42.059 -0.116 0.000 0.933 44 L HN 0.363 nan 8.230 nan 0.000 0.449 45 A N -0.595 122.422 122.820 0.328 0.000 2.178 45 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 45 A C 1.986 179.632 177.584 0.104 0.000 1.157 45 A CA 1.317 53.432 52.037 0.129 0.000 0.689 45 A CB -0.756 18.240 19.000 -0.007 0.000 0.787 45 A HN 0.490 nan 8.150 nan 0.000 0.465 46 H N 0.160 119.259 119.070 0.049 0.000 2.390 46 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 46 H C 0.317 175.651 175.328 0.011 0.000 1.106 46 H CA 1.631 57.693 56.048 0.024 0.000 1.297 46 H CB 0.105 29.875 29.762 0.015 0.000 1.375 46 H HN 0.195 nan 8.280 nan 0.000 0.509 47 R N 0.227 120.723 120.500 -0.007 0.000 2.402 47 R HA 0.166 4.506 4.340 -0.000 0.000 0.290 47 R C -2.192 174.147 176.300 0.065 0.000 1.321 47 R CA -1.923 54.151 56.100 -0.043 0.000 1.283 47 R CB 0.768 31.048 30.300 -0.033 0.000 1.111 47 R HN 0.306 nan 8.270 nan 0.000 0.578 48 P HA -0.183 nan 4.420 nan 0.000 0.216 48 P C 0.662 178.058 177.300 0.161 0.000 1.154 48 P CA 1.275 64.414 63.100 0.064 0.000 0.865 48 P CB 0.449 32.139 31.700 -0.017 0.000 0.789 49 D N -0.792 119.670 120.400 0.104 0.000 2.144 49 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 49 D C 1.846 178.237 176.300 0.152 0.000 0.984 49 D CA 1.097 55.165 54.000 0.113 0.000 0.834 49 D CB -0.350 40.487 40.800 0.063 0.000 0.955 49 D HN 0.370 nan 8.370 nan 0.000 0.465 50 E N -0.572 119.717 120.200 0.147 0.000 2.158 50 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 50 E C 1.802 178.530 176.600 0.214 0.000 0.982 50 E CA -0.003 56.485 56.400 0.146 0.000 0.823 50 E CB -0.118 29.632 29.700 0.085 0.000 0.766 50 E HN 0.205 nan 8.360 nan 0.000 0.468 51 F N 2.561 122.577 119.950 0.109 0.000 2.069 51 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 51 F C 2.163 178.170 175.800 0.344 0.000 1.113 51 F CA 1.717 59.842 58.000 0.208 0.000 1.214 51 F CB 0.020 39.149 39.000 0.215 0.000 0.978 51 F HN -0.199 nan 8.300 nan 0.000 0.474 52 R N 0.294 121.134 120.500 0.567 0.000 2.073 52 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 52 R C 2.466 178.926 176.300 0.267 0.000 1.134 52 R CA 1.418 57.775 56.100 0.428 0.000 0.952 52 R CB -1.122 29.363 30.300 0.309 0.000 0.850 52 R HN 0.423 nan 8.270 nan 0.000 0.433 53 A N 0.985 123.930 122.820 0.208 0.000 1.933 53 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 53 A C 1.978 179.660 177.584 0.162 0.000 1.175 53 A CA 1.056 53.184 52.037 0.151 0.000 0.628 53 A CB -0.611 18.469 19.000 0.133 0.000 0.814 53 A HN 0.347 nan 8.150 nan 0.000 0.444 54 F N -0.195 119.739 119.950 -0.026 0.000 2.046 54 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 54 F C 1.849 177.514 175.800 -0.225 0.000 1.123 54 F CA 1.916 59.829 58.000 -0.145 0.000 1.199 54 F CB -0.454 38.261 39.000 -0.476 0.000 0.972 54 F HN 0.208 nan 8.300 nan 0.000 0.474 55 F N 0.334 120.417 119.950 0.223 0.000 2.325 55 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 55 F C 2.458 178.292 175.800 0.057 0.000 1.090 55 F CA 0.837 58.896 58.000 0.098 0.000 1.392 55 F CB -1.398 37.560 39.000 -0.069 0.000 1.053 55 F HN 0.090 nan 8.300 nan 0.000 0.521 56 A N -0.629 122.297 122.820 0.175 0.000 1.877 56 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 56 A C 2.067 179.633 177.584 -0.030 0.000 1.186 56 A CA 1.446 53.530 52.037 0.078 0.000 0.620 56 A CB -1.310 17.718 19.000 0.046 0.000 0.822 56 A HN 0.360 nan 8.150 nan 0.000 0.443 57 Y N -0.049 120.097 120.300 -0.257 0.000 2.145 57 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 57 Y C 2.516 177.955 175.900 -0.768 0.000 1.145 57 Y CA 1.703 59.498 58.100 -0.509 0.000 1.148 57 Y CB -0.820 37.237 38.460 -0.671 0.000 0.981 57 Y HN 0.608 nan 8.280 nan 0.000 0.507 58 H N 0.214 118.792 119.070 -0.820 0.000 2.289 58 H HA -0.190 4.365 4.556 -0.000 0.000 0.294 58 H C 1.472 176.682 175.328 -0.197 0.000 1.095 58 H CA 2.264 57.899 56.048 -0.688 0.000 1.256 58 H CB -0.272 29.317 29.762 -0.288 0.000 1.359 58 H HN 0.306 nan 8.280 nan 0.000 0.487 59 D N 0.398 120.854 120.400 0.093 0.000 2.182 59 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 59 D C 2.253 178.539 176.300 -0.023 0.000 0.986 59 D CA 1.246 55.305 54.000 0.099 0.000 0.847 59 D CB -0.543 40.346 40.800 0.149 0.000 0.942 59 D HN 0.513 nan 8.370 nan 0.000 0.467 60 A N 0.194 122.970 122.820 -0.073 0.000 1.930 60 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 60 A C 1.400 178.942 177.584 -0.070 0.000 1.175 60 A CA 0.699 52.691 52.037 -0.075 0.000 0.627 60 A CB -0.353 18.581 19.000 -0.111 0.000 0.815 60 A HN 0.165 nan 8.150 nan 0.000 0.443 64 K N 1.319 121.715 120.400 -0.006 0.000 2.518 64 K HA 0.116 4.436 4.320 -0.000 0.000 0.276 64 K C -0.506 176.090 176.600 -0.007 0.000 0.974 64 K CA -0.056 56.224 56.287 -0.011 0.000 0.986 64 K CB 0.268 32.752 32.500 -0.025 0.000 0.901 64 K HN -0.107 nan 8.250 nan 0.000 0.497 65 D N 0.559 120.956 120.400 -0.006 0.000 2.390 65 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 65 D C 0.332 176.628 176.300 -0.006 0.000 1.144 65 D CA 0.343 54.341 54.000 -0.002 0.000 0.880 65 D CB 1.358 42.157 40.800 -0.002 0.000 1.182 65 D HN 0.686 nan 8.370 nan 0.000 0.451 66 G N -0.567 108.234 108.800 0.002 0.000 2.663 66 G HA2 0.513 4.473 3.960 -0.000 0.000 0.299 66 G HA3 0.513 4.473 3.960 -0.000 0.000 0.299 66 G C 0.753 175.670 174.900 0.029 0.000 1.372 66 G CA -0.182 44.924 45.100 0.011 0.000 0.781 66 G HN 0.611 nan 8.290 nan 0.000 0.491 67 G N -1.055 107.777 108.800 0.054 0.000 2.813 67 G HA2 0.327 4.287 3.960 -0.000 0.000 0.209 67 G HA3 0.327 4.287 3.960 -0.000 0.000 0.209 67 G C 0.518 175.489 174.900 0.118 0.000 1.150 67 G CA 0.228 45.380 45.100 0.088 0.000 0.785 67 G HN 0.403 nan 8.290 nan 0.000 0.535 68 L N 1.666 122.941 121.223 0.087 0.000 2.322 68 L HA 0.395 4.735 4.340 -0.000 0.000 0.279 68 L C 0.872 177.754 176.870 0.021 0.000 1.036 68 L CA -0.959 53.930 54.840 0.080 0.000 0.807 68 L CB 1.786 43.871 42.059 0.043 0.000 1.226 68 L HN 0.046 nan 8.230 nan 0.000 0.433 69 T N -1.741 112.819 114.554 0.010 0.000 2.813 69 T HA 0.170 4.520 4.350 -0.000 0.000 0.297 69 T C 1.071 175.691 174.700 -0.134 0.000 1.036 69 T CA -0.744 61.330 62.100 -0.044 0.000 1.044 69 T CB 1.028 69.882 68.868 -0.022 0.000 0.993 69 T HN 0.472 nan 8.240 nan 0.000 0.535 70 K N 1.268 121.508 120.400 -0.266 0.000 2.147 70 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 70 K C 2.427 178.691 176.600 -0.560 0.000 1.049 70 K CA 1.537 57.496 56.287 -0.547 0.000 0.936 70 K CB -1.114 30.728 32.500 -1.097 0.000 0.722 70 K HN 0.849 nan 8.250 nan 0.000 0.446 71 G N 1.599 110.183 108.800 -0.360 0.000 2.404 71 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 71 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 71 G C 1.402 176.268 174.900 -0.057 0.000 1.174 71 G CA 0.439 45.480 45.100 -0.099 0.000 0.780 71 G HN 0.366 nan 8.290 nan 0.000 0.537 72 E N 0.213 120.381 120.200 -0.053 0.000 2.118 72 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 72 E C 2.744 179.305 176.600 -0.064 0.000 0.992 72 E CA 0.639 57.022 56.400 -0.030 0.000 0.804 72 E CB -0.073 29.636 29.700 0.015 0.000 0.741 72 E HN 0.365 nan 8.360 nan 0.000 0.458 73 R N 0.808 121.255 120.500 -0.087 0.000 2.081 73 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 73 R C 1.125 177.352 176.300 -0.121 0.000 1.131 73 R CA 0.702 56.747 56.100 -0.092 0.000 0.960 73 R CB -0.068 30.181 30.300 -0.086 0.000 0.856 73 R HN 0.121 nan 8.270 nan 0.000 0.436 77 V N 1.353 121.057 119.914 -0.350 0.000 2.343 77 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 77 V C 2.296 178.170 176.094 -0.366 0.000 1.051 77 V CA 2.162 64.121 62.300 -0.568 0.000 1.036 77 V CB -0.368 30.790 31.823 -1.108 0.000 0.654 77 V HN 0.251 nan 8.190 nan 0.000 0.451 78 V N 0.324 120.090 119.914 -0.246 0.000 2.270 78 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 78 V C 2.726 178.748 176.094 -0.120 0.000 1.043 78 V CA 2.101 64.315 62.300 -0.144 0.000 1.014 78 V CB -1.140 30.634 31.823 -0.082 0.000 0.645 78 V HN 0.545 nan 8.190 nan 0.000 0.447 79 A N 0.708 123.447 122.820 -0.134 0.000 1.902 79 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 79 A C 2.491 180.000 177.584 -0.123 0.000 1.181 79 A CA 2.651 54.614 52.037 -0.124 0.000 0.623 79 A CB -0.976 17.877 19.000 -0.246 0.000 0.818 79 A HN 0.654 nan 8.150 nan 0.000 0.443 80 T N -3.280 111.178 114.554 -0.160 0.000 2.812 80 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 80 T C 1.964 176.604 174.700 -0.101 0.000 1.042 80 T CA 1.635 63.654 62.100 -0.135 0.000 1.140 80 T CB -0.556 68.222 68.868 -0.150 0.000 0.870 80 T HN 0.254 nan 8.240 nan 0.000 0.445 81 S N 1.781 117.413 115.700 -0.114 0.000 2.419 81 S HA 0.169 4.639 4.470 -0.000 0.000 0.233 81 S C 2.524 177.095 174.600 -0.048 0.000 1.016 81 S CA 0.784 58.940 58.200 -0.075 0.000 0.974 81 S CB -0.687 62.462 63.200 -0.084 0.000 0.786 81 S HN 0.764 nan 8.310 nan 0.000 0.492 82 A N 1.711 124.501 122.820 -0.050 0.000 1.898 82 A HA 0.150 4.470 4.320 -0.000 0.000 0.216 82 A C 2.370 179.944 177.584 -0.016 0.000 1.181 82 A CA 1.540 53.562 52.037 -0.025 0.000 0.620 82 A CB -1.065 17.928 19.000 -0.011 0.000 0.819 82 A HN 0.512 nan 8.150 nan 0.000 0.442 83 A N 0.011 122.817 122.820 -0.023 0.000 1.972 83 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 83 A C 1.636 179.207 177.584 -0.022 0.000 1.169 83 A CA 1.627 53.653 52.037 -0.018 0.000 0.635 83 A CB -0.452 18.530 19.000 -0.029 0.000 0.810 83 A HN 0.521 nan 8.150 nan 0.000 0.446 84 N N -0.182 118.501 118.700 -0.028 0.000 2.322 84 N HA 0.044 4.784 4.740 -0.000 0.000 0.194 84 N C -0.438 175.064 175.510 -0.012 0.000 1.126 84 N CA 0.245 53.281 53.050 -0.024 0.000 0.845 84 N CB 0.029 38.497 38.487 -0.031 0.000 0.976 84 N HN 0.542 nan 8.380 nan 0.000 0.475 85 Q N -0.214 119.580 119.800 -0.009 0.000 2.439 85 Q HA -0.206 4.134 4.340 -0.000 0.000 0.325 85 Q C -0.645 175.360 176.000 0.007 0.000 1.372 85 Q CA 0.341 56.143 55.803 -0.001 0.000 0.909 85 Q CB -1.983 26.756 28.738 0.001 0.000 1.167 85 Q HN 0.366 nan 8.270 nan 0.000 0.418 86 C N 0.675 119.980 119.300 0.008 0.000 2.246 86 C HA 0.353 4.813 4.460 -0.000 0.000 0.329 86 C C 1.651 176.663 174.990 0.036 0.000 1.221 86 C CA -0.714 58.322 59.018 0.031 0.000 1.697 86 C CB -0.125 27.638 27.740 0.038 0.000 2.312 86 C HN 0.715 nan 8.230 nan 0.000 0.509 87 L N 6.164 127.417 121.223 0.051 0.000 2.027 87 L HA -0.004 4.335 4.340 -0.000 0.000 0.206 87 L C 1.854 178.734 176.870 0.018 0.000 1.074 87 L CA 2.176 57.037 54.840 0.035 0.000 0.745 87 L CB -1.357 40.740 42.059 0.065 0.000 0.898 87 L HN 0.856 nan 8.230 nan 0.000 0.433 88 Y N -0.271 120.020 120.300 -0.015 0.000 2.097 88 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 88 Y C 2.664 178.520 175.900 -0.072 0.000 1.152 88 Y CA 2.137 60.219 58.100 -0.030 0.000 1.136 88 Y CB -0.838 37.632 38.460 0.017 0.000 0.975 88 Y HN 0.310 nan 8.280 nan 0.000 0.498 89 C N -1.120 118.338 119.300 0.263 0.000 2.435 89 C HA -0.092 4.368 4.460 -0.000 0.000 0.279 89 C C 2.818 177.823 174.990 0.027 0.000 1.321 89 C CA 0.838 60.001 59.018 0.242 0.000 1.752 89 C CB -1.178 26.695 27.740 0.222 0.000 1.959 89 C HN 0.487 nan 8.230 nan 0.000 0.500 90 V N 0.696 120.578 119.914 -0.054 0.000 2.295 90 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 90 V C 2.427 178.410 176.094 -0.186 0.000 1.049 90 V CA 2.104 64.344 62.300 -0.100 0.000 1.024 90 V CB -0.645 31.128 31.823 -0.083 0.000 0.648 90 V HN 0.441 nan 8.190 nan 0.000 0.447 91 V N 0.124 119.853 119.914 -0.308 0.000 2.270 91 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 91 V C 2.705 178.450 176.094 -0.580 0.000 1.043 91 V CA 1.930 63.938 62.300 -0.487 0.000 1.014 91 V CB -1.181 30.198 31.823 -0.740 0.000 0.645 91 V HN 0.537 nan 8.190 nan 0.000 0.447 92 A N -0.626 121.667 122.820 -0.878 0.000 1.865 92 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 92 A C 2.089 179.156 177.584 -0.862 0.000 1.191 92 A CA 2.099 53.238 52.037 -1.497 0.000 0.623 92 A CB -0.859 17.132 19.000 -1.681 0.000 0.826 92 A HN 0.704 nan 8.150 nan 0.000 0.444 93 H N -1.048 117.795 119.070 -0.377 0.000 2.535 93 H HA 0.018 4.574 4.556 -0.000 0.000 0.273 93 H C 2.341 177.598 175.328 -0.118 0.000 0.983 93 H CA 0.736 56.678 56.048 -0.176 0.000 1.238 93 H CB -0.259 29.393 29.762 -0.182 0.000 1.412 93 H HN 0.545 nan 8.280 nan 0.000 0.562 94 G N 1.045 109.802 108.800 -0.072 0.000 2.421 94 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 94 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 94 G C 1.990 176.888 174.900 -0.005 0.000 1.171 94 G CA 1.010 46.084 45.100 -0.043 0.000 0.775 94 G HN 0.440 nan 8.290 nan 0.000 0.543 95 A N 0.985 123.793 122.820 -0.019 0.000 1.865 95 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 95 A C 2.419 180.059 177.584 0.094 0.000 1.191 95 A CA 1.578 53.659 52.037 0.073 0.000 0.623 95 A CB -0.468 18.664 19.000 0.220 0.000 0.826 95 A HN 0.383 nan 8.150 nan 0.000 0.444 96 I N -0.768 119.860 120.570 0.097 0.000 2.286 96 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 96 I C 2.412 178.655 176.117 0.211 0.000 1.115 96 I CA 1.192 62.575 61.300 0.140 0.000 1.392 96 I CB -0.326 37.792 38.000 0.197 0.000 1.065 96 I HN 0.414 nan 8.210 nan 0.000 0.418 97 L N 1.085 122.423 121.223 0.192 0.000 2.046 97 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 97 L C 2.595 179.557 176.870 0.153 0.000 1.077 97 L CA 1.795 56.751 54.840 0.192 0.000 0.747 97 L CB -0.590 41.531 42.059 0.103 0.000 0.896 97 L HN 0.077 nan 8.230 nan 0.000 0.432 98 R N -0.680 119.879 120.500 0.098 0.000 2.096 98 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 98 R C 2.147 178.483 176.300 0.060 0.000 1.127 98 R CA 1.490 57.634 56.100 0.072 0.000 0.968 98 R CB -0.398 29.934 30.300 0.054 0.000 0.861 98 R HN 0.352 nan 8.270 nan 0.000 0.440 99 I N -0.001 120.585 120.570 0.027 0.000 2.142 99 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 99 I C 2.101 178.187 176.117 -0.053 0.000 1.078 99 I CA 1.619 62.887 61.300 -0.053 0.000 1.343 99 I CB -1.305 36.601 38.000 -0.157 0.000 1.046 99 I HN 0.085 nan 8.210 nan 0.000 0.405 100 Y N 1.518 121.855 120.300 0.063 0.000 2.114 100 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 100 Y C 2.693 178.622 175.900 0.047 0.000 1.143 100 Y CA 1.397 59.531 58.100 0.057 0.000 1.135 100 Y CB -0.549 37.948 38.460 0.062 0.000 0.980 100 Y HN 0.202 nan 8.280 nan 0.000 0.499 101 E N 0.303 120.635 120.200 0.219 0.000 2.274 101 E HA -0.122 4.227 4.350 -0.000 0.000 0.194 101 E C 0.273 176.928 176.600 0.092 0.000 0.996 101 E CA 0.595 57.075 56.400 0.134 0.000 0.840 101 E CB -0.182 29.582 29.700 0.108 0.000 0.772 101 E HN 0.374 nan 8.360 nan 0.000 0.491 102 K N 0.704 121.151 120.400 0.078 0.000 3.257 102 K HA -0.149 4.171 4.320 -0.000 0.000 0.270 102 K C -0.574 176.055 176.600 0.048 0.000 0.984 102 K CA 0.523 56.842 56.287 0.053 0.000 0.739 102 K CB -0.666 31.863 32.500 0.047 0.000 1.351 102 K HN -0.072 nan 8.250 nan 0.000 0.463 103 K N 0.000 120.431 120.400 0.051 0.000 2.740 103 K HA 0.155 4.475 4.320 -0.000 0.000 0.246 103 K C -2.048 174.577 176.600 0.042 0.000 1.021 103 K CA -1.505 54.808 56.287 0.044 0.000 1.021 103 K CB 1.678 34.206 32.500 0.047 0.000 1.233 103 K HN -0.137 nan 8.250 nan 0.000 0.497 104 P HA -0.021 nan 4.420 nan 0.000 0.233 104 P C 0.869 178.188 177.300 0.032 0.000 1.167 104 P CA 0.586 63.707 63.100 0.034 0.000 0.770 104 P CB 0.518 32.237 31.700 0.031 0.000 0.837 105 L N -1.343 119.898 121.223 0.030 0.000 2.316 105 L HA 0.047 4.387 4.340 -0.000 0.000 0.207 105 L C 2.634 179.521 176.870 0.028 0.000 1.070 105 L CA 0.285 55.141 54.840 0.027 0.000 0.820 105 L CB -1.115 40.958 42.059 0.025 0.000 0.992 105 L HN -0.209 nan 8.230 nan 0.000 0.466 106 V N 1.087 121.021 119.914 0.033 0.000 2.363 106 V HA -0.393 3.727 4.120 -0.000 0.000 0.254 106 V C 2.660 178.774 176.094 0.033 0.000 1.074 106 V CA 2.272 64.594 62.300 0.036 0.000 1.069 106 V CB -0.237 31.611 31.823 0.042 0.000 0.659 106 V HN 0.479 nan 8.190 nan 0.000 0.455 107 A N -0.899 121.938 122.820 0.029 0.000 1.929 107 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 107 A C 1.851 179.441 177.584 0.010 0.000 1.176 107 A CA 1.737 53.785 52.037 0.018 0.000 0.628 107 A CB -0.592 18.417 19.000 0.014 0.000 0.816 107 A HN 0.623 nan 8.150 nan 0.000 0.444 108 D N -0.207 120.201 120.400 0.013 0.000 2.117 108 D HA -0.117 4.523 4.640 -0.000 0.000 0.198 108 D C 2.204 178.514 176.300 0.017 0.000 0.982 108 D CA 1.392 55.399 54.000 0.011 0.000 0.828 108 D CB -0.365 40.444 40.800 0.015 0.000 0.967 108 D HN 0.595 nan 8.370 nan 0.000 0.464 109 Q N 0.166 119.980 119.800 0.023 0.000 2.030 109 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 109 Q C 2.313 178.341 176.000 0.046 0.000 0.986 109 Q CA 1.149 56.969 55.803 0.028 0.000 0.843 109 Q CB -0.176 28.580 28.738 0.030 0.000 0.904 109 Q HN 0.166 nan 8.270 nan 0.000 0.420 110 V N 0.869 120.816 119.914 0.055 0.000 2.407 110 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 110 V C 2.175 178.312 176.094 0.073 0.000 1.055 110 V CA 1.817 64.168 62.300 0.084 0.000 1.049 110 V CB -0.917 30.932 31.823 0.044 0.000 0.662 110 V HN 0.418 nan 8.190 nan 0.000 0.455 111 A N -0.614 122.224 122.820 0.031 0.000 1.970 111 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 111 A C 2.295 179.893 177.584 0.023 0.000 1.170 111 A CA 1.688 53.734 52.037 0.014 0.000 0.645 111 A CB -0.308 18.686 19.000 -0.010 0.000 0.816 111 A HN 0.348 nan 8.150 nan 0.000 0.447 112 V N -0.258 119.670 119.914 0.022 0.000 2.426 112 V HA 0.050 4.170 4.120 -0.000 0.000 0.242 112 V C 0.632 176.733 176.094 0.011 0.000 1.036 112 V CA 1.555 63.863 62.300 0.014 0.000 1.044 112 V CB -0.543 31.284 31.823 0.007 0.000 0.688 112 V HN 0.696 nan 8.190 nan 0.000 0.462 113 N N -0.792 117.916 118.700 0.013 0.000 3.049 113 N HA 0.077 4.817 4.740 -0.000 0.000 0.241 113 N C 0.098 175.586 175.510 -0.038 0.000 1.323 113 N CA -0.504 52.527 53.050 -0.032 0.000 0.824 113 N CB 0.336 38.783 38.487 -0.067 0.000 1.557 113 N HN 0.305 nan 8.380 nan 0.000 0.612 114 Y N 2.412 122.700 120.300 -0.020 0.000 2.403 114 Y HA 0.071 4.621 4.550 0.000 0.000 0.291 114 Y C 0.999 176.890 175.900 -0.015 0.000 1.143 114 Y CA 0.902 58.991 58.100 -0.019 0.000 1.257 114 Y CB -0.280 38.163 38.460 -0.027 0.000 0.984 114 Y HN 0.456 nan 8.280 nan 0.000 0.550 115 L N 0.227 121.070 121.223 -0.633 0.000 2.265 115 L HA -0.111 4.228 4.340 -0.000 0.000 0.215 115 L C 1.499 178.272 176.870 -0.162 0.000 1.117 115 L CA 1.249 55.829 54.840 -0.433 0.000 0.782 115 L CB -0.362 41.437 42.059 -0.433 0.000 0.914 115 L HN 0.115 nan 8.230 nan 0.000 0.441 116 K N 0.177 120.511 120.400 -0.110 0.000 2.593 116 K HA 0.369 4.689 4.320 -0.000 0.000 0.208 116 K C 0.167 176.762 176.600 -0.008 0.000 1.051 116 K CA -0.062 56.197 56.287 -0.047 0.000 1.111 116 K CB 0.699 33.172 32.500 -0.046 0.000 0.849 116 K HN 0.067 nan 8.250 nan 0.000 0.479 117 A N 0.902 123.732 122.820 0.017 0.000 2.304 117 A HA 0.224 4.544 4.320 -0.000 0.000 0.271 117 A C -0.118 177.487 177.584 0.035 0.000 1.091 117 A CA -0.367 51.694 52.037 0.039 0.000 0.812 117 A CB 0.325 19.369 19.000 0.073 0.000 1.056 117 A HN 0.113 nan 8.150 nan 0.000 0.489 118 D N 1.602 122.022 120.400 0.034 0.000 2.688 118 D HA 0.283 4.923 4.640 -0.000 0.000 0.228 118 D C -0.074 176.249 176.300 0.038 0.000 1.116 118 D CA 0.694 54.713 54.000 0.031 0.000 1.023 118 D CB -0.543 40.274 40.800 0.028 0.000 1.100 118 D HN 0.514 nan 8.370 nan 0.000 0.487 119 I N -2.327 118.269 120.570 0.043 0.000 2.769 119 I HA 0.587 4.757 4.170 -0.000 0.000 0.298 119 I C -2.693 173.452 176.117 0.046 0.000 1.128 119 I CA -2.332 58.996 61.300 0.048 0.000 1.031 119 I CB 2.518 40.553 38.000 0.059 0.000 1.235 119 I HN -0.263 nan 8.210 nan 0.000 0.423 120 P HA 0.351 nan 4.420 nan 0.000 0.274 120 P C -2.333 174.993 177.300 0.044 0.000 1.256 120 P CA -1.258 61.869 63.100 0.044 0.000 0.795 120 P CB -0.020 31.705 31.700 0.042 0.000 1.038 121 P HA -0.113 nan 4.420 nan 0.000 0.218 121 P C 1.689 178.912 177.300 -0.129 0.000 1.148 121 P CA 1.352 64.463 63.100 0.020 0.000 0.822 121 P CB -0.094 31.688 31.700 0.137 0.000 0.784 122 R N 0.334 120.816 120.500 -0.031 0.000 2.103 122 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 122 R C 2.176 178.530 176.300 0.090 0.000 1.142 122 R CA 1.803 57.880 56.100 -0.038 0.000 0.960 122 R CB -0.483 29.820 30.300 0.005 0.000 0.858 122 R HN 0.235 nan 8.270 nan 0.000 0.439 123 Q N -0.599 119.251 119.800 0.083 0.000 2.187 123 Q HA -0.116 4.224 4.340 -0.000 0.000 0.199 123 Q C 2.194 178.219 176.000 0.041 0.000 0.957 123 Q CA 1.057 56.919 55.803 0.098 0.000 0.857 123 Q CB -0.054 28.731 28.738 0.077 0.000 0.929 123 Q HN 0.333 nan 8.270 nan 0.000 0.453 124 R N 0.990 121.513 120.500 0.038 0.000 2.073 124 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 124 R C 0.876 177.199 176.300 0.038 0.000 1.134 124 R CA 0.852 57.008 56.100 0.093 0.000 0.952 124 R CB -0.199 30.161 30.300 0.099 0.000 0.850 124 R HN 0.151 nan 8.270 nan 0.000 0.433 128 D N 0.736 121.067 120.400 -0.116 0.000 2.117 128 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 128 D C 1.706 178.000 176.300 -0.010 0.000 0.982 128 D CA 1.548 55.560 54.000 0.021 0.000 0.828 128 D CB 0.058 40.914 40.800 0.093 0.000 0.967 128 D HN 0.208 nan 8.370 nan 0.000 0.464 129 F N 1.994 121.840 119.950 -0.173 0.000 2.084 129 F HA -0.092 4.435 4.527 -0.000 0.000 0.296 129 F C 2.288 177.959 175.800 -0.216 0.000 1.111 129 F CA 1.394 59.267 58.000 -0.212 0.000 1.224 129 F CB -0.581 38.262 39.000 -0.261 0.000 0.991 129 F HN -0.070 nan 8.300 nan 0.000 0.471 130 A N 0.772 123.434 122.820 -0.263 0.000 1.903 130 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 130 A C 2.230 179.615 177.584 -0.332 0.000 1.191 130 A CA 1.907 53.735 52.037 -0.348 0.000 0.638 130 A CB -1.248 17.595 19.000 -0.261 0.000 0.823 130 A HN 0.440 nan 8.150 nan 0.000 0.451 131 L N -0.639 120.425 121.223 -0.266 0.000 2.201 131 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 131 L C 2.367 179.133 176.870 -0.173 0.000 1.105 131 L CA 2.175 56.904 54.840 -0.185 0.000 0.775 131 L CB -0.969 41.030 42.059 -0.101 0.000 0.913 131 L HN 0.586 nan 8.230 nan 0.000 0.440 132 K N -0.543 119.720 120.400 -0.228 0.000 2.116 132 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 132 K C 2.025 178.452 176.600 -0.289 0.000 1.052 132 K CA 0.670 56.823 56.287 -0.223 0.000 0.952 132 K CB 0.317 32.697 32.500 -0.201 0.000 0.729 132 K HN 0.061 nan 8.250 nan 0.000 0.446 133 V N 0.879 120.526 119.914 -0.445 0.000 2.358 133 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 133 V C 2.495 178.441 176.094 -0.247 0.000 1.047 133 V CA 1.621 63.676 62.300 -0.408 0.000 1.035 133 V CB -0.405 31.071 31.823 -0.579 0.000 0.658 133 V HN 0.581 nan 8.190 nan 0.000 0.452 134 C N 0.353 119.515 119.300 -0.230 0.000 2.413 134 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 134 C C 2.730 177.655 174.990 -0.109 0.000 1.228 134 C CA 1.349 60.272 59.018 -0.158 0.000 1.731 134 C CB -0.772 26.879 27.740 -0.149 0.000 2.042 134 C HN 0.467 nan 8.230 nan 0.000 0.468 135 K N -0.315 120.029 120.400 -0.094 0.000 2.370 135 K HA 0.314 4.634 4.320 -0.000 0.000 0.194 135 K C 0.692 177.286 176.600 -0.010 0.000 1.070 135 K CA 0.941 57.199 56.287 -0.048 0.000 0.998 135 K CB 0.371 32.848 32.500 -0.038 0.000 0.911 135 K HN 0.441 nan 8.250 nan 0.000 0.533 136 A N 1.423 124.222 122.820 -0.034 0.000 3.045 136 A HA 0.168 4.487 4.320 -0.000 0.000 0.244 136 A C 1.023 178.562 177.584 -0.075 0.000 0.917 136 A CA -0.151 51.888 52.037 0.003 0.000 1.075 136 A CB -0.126 18.836 19.000 -0.062 0.000 1.202 136 A HN 0.093 nan 8.150 nan 0.000 0.486 137 S N 0.621 116.308 115.700 -0.022 0.000 2.399 137 S HA -0.237 4.233 4.470 -0.000 0.000 0.231 137 S C 1.820 176.399 174.600 -0.036 0.000 1.022 137 S CA 1.476 59.627 58.200 -0.082 0.000 0.983 137 S CB -0.912 62.236 63.200 -0.088 0.000 0.803 137 S HN 0.879 nan 8.310 nan 0.000 0.480 138 H N 1.399 120.435 119.070 -0.057 0.000 2.543 138 H HA 0.114 4.670 4.556 -0.000 0.000 0.286 138 H C 0.951 176.270 175.328 -0.014 0.000 1.037 138 H CA 1.402 57.432 56.048 -0.031 0.000 1.250 138 H CB -0.488 29.257 29.762 -0.028 0.000 1.373 138 H HN 0.632 nan 8.280 nan 0.000 0.580 139 E N 0.953 120.844 120.200 -0.514 0.000 2.481 139 E HA 0.167 4.517 4.350 -0.000 0.000 0.198 139 E C 0.005 176.518 176.600 -0.146 0.000 1.027 139 E CA -0.234 55.954 56.400 -0.352 0.000 0.900 139 E CB 0.965 30.415 29.700 -0.418 0.000 0.993 139 E HN 0.106 nan 8.360 nan 0.000 0.482 140 V N 3.787 123.642 119.914 -0.098 0.000 2.540 140 V HA -0.050 4.070 4.120 -0.000 0.000 0.297 140 V C 0.187 176.336 176.094 0.092 0.000 1.024 140 V CA 0.138 62.430 62.300 -0.013 0.000 1.105 140 V CB -0.309 31.508 31.823 -0.009 0.000 0.938 140 V HN 0.372 nan 8.190 nan 0.000 0.482 141 N N 3.399 122.172 118.700 0.122 0.000 3.102 141 N HA 0.369 5.109 4.740 -0.000 0.000 0.299 141 N C 0.432 176.130 175.510 0.313 0.000 1.482 141 N CA -0.950 52.209 53.050 0.181 0.000 0.785 141 N CB 0.752 39.292 38.487 0.088 0.000 1.680 141 N HN 0.211 nan 8.380 nan 0.000 0.594 142 E N -0.301 120.053 120.200 0.256 0.000 2.204 142 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 142 E C 1.601 178.326 176.600 0.209 0.000 0.990 142 E CA 1.289 57.856 56.400 0.278 0.000 0.821 142 E CB -0.615 29.157 29.700 0.120 0.000 0.750 142 E HN 0.680 nan 8.360 nan 0.000 0.477 143 A N 1.900 124.795 122.820 0.124 0.000 1.933 143 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 143 A C 1.810 179.419 177.584 0.042 0.000 1.175 143 A CA 1.699 53.780 52.037 0.073 0.000 0.628 143 A CB -0.273 18.756 19.000 0.049 0.000 0.814 143 A HN 0.084 nan 8.150 nan 0.000 0.444 144 D N -0.703 119.702 120.400 0.008 0.000 2.117 144 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 144 D C 1.651 177.753 176.300 -0.330 0.000 0.982 144 D CA 1.199 55.125 54.000 -0.124 0.000 0.828 144 D CB -0.430 40.300 40.800 -0.117 0.000 0.967 144 D HN 0.517 nan 8.370 nan 0.000 0.464 145 F N 1.843 121.699 119.950 -0.157 0.000 2.146 145 F HA -0.142 4.385 4.527 0.000 0.000 0.298 145 F C 2.831 178.566 175.800 -0.107 0.000 1.096 145 F CA 0.799 58.671 58.000 -0.214 0.000 1.275 145 F CB -0.813 38.115 39.000 -0.119 0.000 1.008 145 F HN -0.165 nan 8.300 nan 0.000 0.480 146 E N 0.142 120.417 120.200 0.125 0.000 2.058 146 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 146 E C 2.511 179.146 176.600 0.059 0.000 0.997 146 E CA 0.949 57.396 56.400 0.078 0.000 0.801 146 E CB -1.116 28.622 29.700 0.064 0.000 0.746 146 E HN 0.477 nan 8.360 nan 0.000 0.450 147 A N 0.490 123.335 122.820 0.042 0.000 1.892 147 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 147 A C 2.364 180.040 177.584 0.153 0.000 1.188 147 A CA 1.829 53.915 52.037 0.082 0.000 0.631 147 A CB -0.691 18.344 19.000 0.059 0.000 0.822 147 A HN 0.412 nan 8.150 nan 0.000 0.447 148 L N -1.192 120.065 121.223 0.057 0.000 2.083 148 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 148 L C 2.812 179.844 176.870 0.269 0.000 1.083 148 L CA 1.382 56.328 54.840 0.177 0.000 0.752 148 L CB -0.438 41.573 42.059 -0.080 0.000 0.899 148 L HN 0.341 nan 8.230 nan 0.000 0.433 149 R N 0.084 120.672 120.500 0.147 0.000 2.152 149 R HA -0.174 4.166 4.340 -0.000 0.000 0.232 149 R C 2.033 178.364 176.300 0.052 0.000 1.117 149 R CA 1.223 57.388 56.100 0.108 0.000 0.981 149 R CB -0.273 30.072 30.300 0.075 0.000 0.870 149 R HN 0.494 nan 8.270 nan 0.000 0.451 150 E N -0.463 119.758 120.200 0.035 0.000 2.204 150 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 150 E C 1.107 177.573 176.600 -0.224 0.000 0.989 150 E CA 0.736 57.080 56.400 -0.094 0.000 0.824 150 E CB 0.054 29.672 29.700 -0.137 0.000 0.756 150 E HN 0.503 nan 8.360 nan 0.000 0.477 151 H N -1.197 117.863 119.070 -0.017 0.000 2.517 151 H HA 0.177 4.733 4.556 -0.000 0.000 0.282 151 H C 1.208 176.353 175.328 -0.305 0.000 1.023 151 H CA 0.701 56.683 56.048 -0.111 0.000 1.169 151 H CB 1.152 30.893 29.762 -0.036 0.000 1.454 151 H HN 0.353 nan 8.280 nan 0.000 0.556 152 G N 0.806 109.516 108.800 -0.149 0.000 2.194 152 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 152 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 152 G C -0.006 174.781 174.900 -0.189 0.000 0.987 152 G CA -0.339 44.641 45.100 -0.200 0.000 0.635 152 G HN 0.162 nan 8.290 nan 0.000 0.520 153 F N 2.354 122.329 119.950 0.042 0.000 2.450 153 F HA 0.540 5.067 4.527 -0.000 0.000 0.339 153 F C 1.482 177.297 175.800 0.024 0.000 1.146 153 F CA 0.545 58.561 58.000 0.027 0.000 1.267 153 F CB 0.816 39.824 39.000 0.014 0.000 1.178 153 F HN 0.220 nan 8.300 nan 0.000 0.585 154 T N -2.600 112.097 114.554 0.238 0.000 2.937 154 T HA 0.282 4.632 4.350 -0.000 0.000 0.283 154 T C 0.514 175.307 174.700 0.155 0.000 1.012 154 T CA -0.838 61.347 62.100 0.143 0.000 0.997 154 T CB 1.262 70.189 68.868 0.098 0.000 1.136 154 T HN 0.434 nan 8.240 nan 0.000 0.551 155 D N -0.010 120.463 120.400 0.121 0.000 2.264 155 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 155 D C 1.840 178.257 176.300 0.196 0.000 0.966 155 D CA 0.667 54.758 54.000 0.152 0.000 0.864 155 D CB 0.083 40.916 40.800 0.057 0.000 0.933 155 D HN 0.555 nan 8.370 nan 0.000 0.499 156 E N 0.859 121.140 120.200 0.135 0.000 2.107 156 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 156 E C 1.446 178.145 176.600 0.165 0.000 0.982 156 E CA 0.612 57.082 56.400 0.116 0.000 0.809 156 E CB -0.042 29.667 29.700 0.015 0.000 0.756 156 E HN 0.340 nan 8.360 nan 0.000 0.459 157 D N 1.121 121.614 120.400 0.154 0.000 2.097 157 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 157 D C 1.912 178.275 176.300 0.105 0.000 0.989 157 D CA 1.475 55.558 54.000 0.138 0.000 0.827 157 D CB -0.338 40.595 40.800 0.223 0.000 0.966 157 D HN 0.125 nan 8.370 nan 0.000 0.456 158 A N 1.405 124.295 122.820 0.116 0.000 1.917 158 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 158 A C 2.137 179.938 177.584 0.361 0.000 1.182 158 A CA 1.568 53.681 52.037 0.127 0.000 0.633 158 A CB -1.230 17.867 19.000 0.161 0.000 0.819 158 A HN 0.424 nan 8.150 nan 0.000 0.448 159 W N 1.422 122.834 121.300 0.186 0.000 2.333 159 W HA -0.194 4.466 4.660 -0.000 0.000 0.316 159 W C 1.278 177.858 176.519 0.102 0.000 1.215 159 W CA 2.264 59.706 57.345 0.160 0.000 1.278 159 W CB -0.737 28.785 29.460 0.104 0.000 1.154 159 W HN 0.461 nan 8.180 nan 0.000 0.486 160 D N 0.355 121.021 120.400 0.443 0.000 2.133 160 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 160 D C 2.158 178.544 176.300 0.143 0.000 0.997 160 D CA 2.134 56.293 54.000 0.265 0.000 0.840 160 D CB -0.779 40.107 40.800 0.143 0.000 0.947 160 D HN 0.257 nan 8.370 nan 0.000 0.452 161 I N 0.784 121.418 120.570 0.106 0.000 2.252 161 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 161 I C 2.398 178.513 176.117 -0.003 0.000 1.102 161 I CA 1.061 62.380 61.300 0.033 0.000 1.385 161 I CB -0.176 37.853 38.000 0.049 0.000 1.064 161 I HN -0.061 nan 8.210 nan 0.000 0.414 162 A N 0.565 123.401 122.820 0.028 0.000 1.968 162 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 162 A C 2.521 180.039 177.584 -0.111 0.000 1.169 162 A CA 1.407 53.365 52.037 -0.130 0.000 0.638 162 A CB -0.654 18.261 19.000 -0.143 0.000 0.812 162 A HN 0.394 nan 8.150 nan 0.000 0.446 163 A N 0.351 123.154 122.820 -0.027 0.000 1.858 163 A HA -0.093 4.226 4.320 -0.000 0.000 0.216 163 A C 2.096 179.688 177.584 0.013 0.000 1.190 163 A CA 1.541 53.588 52.037 0.017 0.000 0.617 163 A CB -0.651 18.475 19.000 0.209 0.000 0.827 163 A HN 0.473 nan 8.150 nan 0.000 0.443 164 I N -0.398 120.203 120.570 0.052 0.000 2.163 164 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 164 I C 2.635 178.822 176.117 0.116 0.000 1.085 164 I CA 1.848 63.223 61.300 0.124 0.000 1.347 164 I CB -0.753 37.299 38.000 0.086 0.000 1.044 164 I HN 0.267 nan 8.210 nan 0.000 0.408 165 T N 0.736 115.280 114.554 -0.016 0.000 2.684 165 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 165 T C 2.030 176.678 174.700 -0.087 0.000 1.036 165 T CA 1.629 63.682 62.100 -0.078 0.000 1.148 165 T CB -0.359 68.404 68.868 -0.176 0.000 0.863 165 T HN 0.504 nan 8.240 nan 0.000 0.436 166 A N 0.924 123.676 122.820 -0.113 0.000 1.898 166 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 166 A C 2.029 179.497 177.584 -0.195 0.000 1.181 166 A CA 1.315 53.264 52.037 -0.147 0.000 0.620 166 A CB -0.915 17.995 19.000 -0.149 0.000 0.819 166 A HN 0.484 nan 8.150 nan 0.000 0.442 167 F N -0.272 119.454 119.950 -0.374 0.000 2.134 167 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 167 F C 1.714 177.175 175.800 -0.566 0.000 1.097 167 F CA 1.336 58.967 58.000 -0.616 0.000 1.264 167 F CB -0.458 38.042 39.000 -0.834 0.000 1.001 167 F HN 0.185 nan 8.300 nan 0.000 0.479 168 F N 0.606 120.270 119.950 -0.477 0.000 2.451 168 F HA 0.064 4.591 4.527 -0.000 0.000 0.299 168 F C 2.564 178.138 175.800 -0.377 0.000 1.101 168 F CA 0.994 58.694 58.000 -0.501 0.000 1.436 168 F CB -1.174 37.639 39.000 -0.312 0.000 1.074 168 F HN 0.076 nan 8.300 nan 0.000 0.553 169 G N 0.306 108.996 108.800 -0.182 0.000 2.421 169 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 169 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 169 G C 1.756 176.531 174.900 -0.208 0.000 1.171 169 G CA 0.776 45.782 45.100 -0.156 0.000 0.775 169 G HN 0.405 nan 8.290 nan 0.000 0.543 170 L N 0.481 121.510 121.223 -0.324 0.000 2.013 170 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 170 L C 2.878 179.569 176.870 -0.298 0.000 1.073 170 L CA 2.199 56.847 54.840 -0.320 0.000 0.753 170 L CB -0.417 41.397 42.059 -0.407 0.000 0.890 170 L HN 0.308 nan 8.230 nan 0.000 0.432 171 S N 0.015 115.431 115.700 -0.473 0.000 2.353 171 S HA -0.259 4.211 4.470 -0.000 0.000 0.222 171 S C 1.656 176.206 174.600 -0.083 0.000 1.035 171 S CA 2.118 60.170 58.200 -0.247 0.000 1.025 171 S CB -0.593 62.366 63.200 -0.401 0.000 0.902 171 S HN 0.656 nan 8.310 nan 0.000 0.440 172 N N 0.285 118.951 118.700 -0.057 0.000 2.149 172 N HA -0.078 4.662 4.740 -0.000 0.000 0.188 172 N C 0.997 176.487 175.510 -0.034 0.000 1.019 172 N CA 0.695 53.737 53.050 -0.013 0.000 0.857 172 N CB -0.026 38.450 38.487 -0.019 0.000 0.997 172 N HN 0.351 nan 8.380 nan 0.000 0.426 176 N N 1.022 119.726 118.700 0.007 0.000 2.142 176 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 176 N C 1.570 177.094 175.510 0.024 0.000 1.023 176 N CA 2.185 55.247 53.050 0.020 0.000 0.852 176 N CB -0.451 38.043 38.487 0.011 0.000 0.998 176 N HN 0.565 nan 8.380 nan 0.000 0.424 177 T N 1.534 116.100 114.554 0.020 0.000 2.821 177 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 177 T C 1.838 176.591 174.700 0.088 0.000 1.046 177 T CA 0.873 63.000 62.100 0.045 0.000 1.139 177 T CB -0.109 68.783 68.868 0.040 0.000 0.871 177 T HN 0.458 nan 8.240 nan 0.000 0.454 178 I N -0.919 119.704 120.570 0.087 0.000 3.793 178 I HA 0.445 4.615 4.170 -0.000 0.000 0.315 178 I C 1.070 177.237 176.117 0.084 0.000 1.275 178 I CA -0.075 61.312 61.300 0.144 0.000 1.214 178 I CB -0.897 37.184 38.000 0.134 0.000 1.018 178 I HN 0.270 nan 8.210 nan 0.000 0.439 182 P HA 0.141 nan 4.420 nan 0.000 0.275 182 P C -1.046 176.488 177.300 0.390 0.000 1.228 182 P CA -0.353 62.854 63.100 0.177 0.000 0.786 182 P CB 0.574 32.177 31.700 -0.163 0.000 0.927 183 N N 1.629 120.614 118.700 0.475 0.000 2.518 183 N HA 0.013 4.753 4.740 -0.000 0.000 0.266 183 N C 0.912 176.572 175.510 0.248 0.000 1.196 183 N CA 0.079 53.292 53.050 0.272 0.000 0.947 183 N CB -0.148 38.353 38.487 0.023 0.000 1.098 183 N HN 0.314 nan 8.380 nan 0.000 0.450 184 D N 1.451 121.895 120.400 0.074 0.000 2.133 184 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 184 D C 1.122 177.437 176.300 0.025 0.000 0.997 184 D CA 1.403 55.438 54.000 0.058 0.000 0.840 184 D CB -0.035 40.702 40.800 -0.104 0.000 0.947 184 D HN 0.592 nan 8.370 nan 0.000 0.452 185 E N -0.271 119.725 120.200 -0.340 0.000 2.160 185 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 185 E C 1.870 178.366 176.600 -0.173 0.000 0.991 185 E CA 0.618 56.767 56.400 -0.420 0.000 0.810 185 E CB -0.365 28.754 29.700 -0.969 0.000 0.742 185 E HN 0.331 nan 8.360 nan 0.000 0.466 186 F N -0.621 119.313 119.950 -0.027 0.000 2.171 186 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 186 F C 1.733 177.504 175.800 -0.048 0.000 1.090 186 F CA 0.729 58.712 58.000 -0.028 0.000 1.293 186 F CB -0.605 38.303 39.000 -0.153 0.000 1.013 186 F HN 0.003 nan 8.300 nan 0.000 0.486 187 F N -0.542 119.475 119.950 0.111 0.000 2.126 187 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 187 F C 1.622 177.441 175.800 0.032 0.000 1.096 187 F CA 0.834 58.864 58.000 0.049 0.000 1.255 187 F CB -0.929 38.080 39.000 0.014 0.000 0.997 187 F HN -0.164 nan 8.300 nan 0.000 0.479 191 R N -0.005 120.519 120.500 0.040 0.000 2.317 191 R HA 0.533 4.873 4.340 -0.000 0.000 0.208 191 R C 0.226 176.544 176.300 0.030 0.000 0.914 191 R CA 0.447 56.569 56.100 0.036 0.000 1.060 191 R CB 1.038 31.363 30.300 0.041 0.000 1.015 191 R HN 0.304 nan 8.270 nan 0.000 0.498 192 V N 0.000 119.930 119.914 0.026 0.000 2.409 192 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 192 V CA 0.000 62.313 62.300 0.021 0.000 1.235 192 V CB 0.000 31.835 31.823 0.019 0.000 1.184 192 V HN 0.000 nan 8.190 nan 0.000 0.556