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 1n08_1_B DATA FIRST_RESID 8 DATA SEQUENCE KRPEIVGPEK VQSPYPIRFE GKVVHGFGRG SKELGIPTAN ISEDAIQELL DATA SEQUENCE RYRDSGVYFG YAMVQKRVFP MVMSVGWNPY YKNKLRSAEV HLIERQGEDF DATA SEQUENCE YEEIMRVIVL GYIRPELNYA GLDKLIEDIH TDIRVALNSM DRPSYSSYKK DATA SEQUENCE DPFFK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.588 176.600 -0.019 0.000 0.988 8 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 8 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 9 R N 2.785 123.271 120.500 -0.024 0.000 2.679 9 R HA 0.157 4.494 4.340 -0.005 0.000 0.268 9 R C -1.930 174.350 176.300 -0.034 0.000 1.044 9 R CA -1.107 54.975 56.100 -0.029 0.000 1.105 9 R CB 0.021 30.299 30.300 -0.036 0.000 0.989 9 R HN 0.435 nan 8.270 nan 0.000 0.447 10 P HA 0.025 nan 4.420 nan 0.000 0.275 10 P C -0.445 176.818 177.300 -0.062 0.000 1.228 10 P CA -0.126 62.948 63.100 -0.043 0.000 0.786 10 P CB 0.873 32.551 31.700 -0.037 0.000 0.927 11 E N 1.012 121.173 120.200 -0.065 0.000 2.478 11 E HA 0.176 4.523 4.350 -0.005 0.000 0.194 11 E C 0.541 177.069 176.600 -0.120 0.000 1.045 11 E CA 0.142 56.493 56.400 -0.082 0.000 0.868 11 E CB 0.386 30.048 29.700 -0.064 0.000 0.885 11 E HN 0.482 nan 8.360 nan 0.000 0.505 12 I N 0.099 120.596 120.570 -0.122 0.000 2.827 12 I HA 0.212 4.379 4.170 -0.005 0.000 0.298 12 I C -1.356 174.677 176.117 -0.140 0.000 1.235 12 I CA -0.990 60.209 61.300 -0.168 0.000 1.021 12 I CB 2.041 39.957 38.000 -0.140 0.000 1.259 12 I HN -0.242 nan 8.210 nan 0.000 0.427 13 V N 3.005 122.810 119.914 -0.183 0.000 3.130 13 V HA 1.078 5.195 4.120 -0.005 0.000 0.310 13 V C -0.030 176.064 176.094 0.000 0.000 1.158 13 V CA 0.049 62.307 62.300 -0.070 0.000 1.029 13 V CB 0.881 32.683 31.823 -0.035 0.000 1.057 13 V HN 1.532 nan 8.190 nan 0.000 0.436 14 G N 1.653 110.516 108.800 0.105 0.000 2.781 14 G HA2 0.026 3.983 3.960 -0.005 0.000 0.683 14 G HA3 0.026 3.983 3.960 -0.005 0.000 0.683 14 G C -2.395 172.619 174.900 0.190 0.000 1.390 14 G CA -0.243 44.977 45.100 0.199 0.000 0.850 14 G HN 1.164 nan 8.290 nan 0.000 0.557 15 P HA 0.321 nan 4.420 nan 0.000 0.274 15 P C 0.743 178.225 177.300 0.303 0.000 1.237 15 P CA -0.263 62.969 63.100 0.222 0.000 0.793 15 P CB 0.900 32.716 31.700 0.192 0.000 0.977 16 E N 0.763 121.094 120.200 0.220 0.000 2.118 16 E HA -0.132 4.215 4.350 -0.005 0.000 0.195 16 E C 0.244 177.048 176.600 0.339 0.000 0.992 16 E CA 1.516 58.063 56.400 0.245 0.000 0.804 16 E CB 0.001 29.790 29.700 0.148 0.000 0.741 16 E HN 0.523 nan 8.360 nan 0.000 0.458 17 K N 0.350 120.886 120.400 0.226 0.000 2.207 17 K HA 0.335 4.651 4.320 -0.005 0.000 0.255 17 K C -0.539 176.054 176.600 -0.012 0.000 0.941 17 K CA -0.685 55.666 56.287 0.107 0.000 0.825 17 K CB 2.806 35.352 32.500 0.076 0.000 1.119 17 K HN -0.235 nan 8.250 nan 0.000 0.430 18 V N 2.987 122.721 119.914 -0.301 0.000 2.644 18 V HA -0.105 4.011 4.120 -0.005 0.000 0.305 18 V C 0.263 176.330 176.094 -0.044 0.000 1.053 18 V CA 0.513 62.602 62.300 -0.352 0.000 1.186 18 V CB 0.384 31.974 31.823 -0.390 0.000 0.895 18 V HN 0.760 nan 8.190 nan 0.000 0.490 19 Q N 3.531 123.372 119.800 0.068 0.000 2.394 19 Q HA 0.512 4.849 4.340 -0.005 0.000 0.273 19 Q C -0.053 176.000 176.000 0.088 0.000 1.089 19 Q CA -0.669 55.190 55.803 0.094 0.000 0.812 19 Q CB 2.088 30.900 28.738 0.123 0.000 1.353 19 Q HN 0.904 nan 8.270 nan 0.000 0.438 20 S N 2.578 118.276 115.700 -0.003 0.000 2.558 20 S HA 0.074 4.541 4.470 -0.005 0.000 0.287 20 S C -1.510 172.971 174.600 -0.199 0.000 1.321 20 S CA -0.523 57.616 58.200 -0.103 0.000 1.048 20 S CB 0.359 63.513 63.200 -0.076 0.000 0.844 20 S HN 0.719 nan 8.310 nan 0.000 0.512 21 P HA 0.057 nan 4.420 nan 0.000 0.242 21 P C -0.436 176.565 177.300 -0.498 0.000 1.197 21 P CA 0.282 63.112 63.100 -0.449 0.000 0.765 21 P CB -0.197 31.233 31.700 -0.450 0.000 0.936 22 Y N 2.556 122.819 120.300 -0.062 0.000 2.336 22 Y HA 0.274 4.822 4.550 -0.004 0.000 0.331 22 Y C -1.430 174.378 175.900 -0.153 0.000 1.211 22 Y CA -2.859 55.167 58.100 -0.124 0.000 1.346 22 Y CB -0.405 37.965 38.460 -0.151 0.000 1.271 22 Y HN -0.039 nan 8.280 nan 0.000 0.538 23 P HA 0.224 nan 4.420 nan 0.000 0.279 23 P C -0.788 176.477 177.300 -0.059 0.000 1.239 23 P CA 0.034 63.059 63.100 -0.125 0.000 0.789 23 P CB 1.287 32.784 31.700 -0.339 0.000 0.933 24 I N 3.725 124.303 120.570 0.012 0.000 2.355 24 I HA 0.349 4.516 4.170 -0.005 0.000 0.288 24 I C 0.846 176.982 176.117 0.032 0.000 0.999 24 I CA -0.634 60.678 61.300 0.020 0.000 1.163 24 I CB 1.223 39.271 38.000 0.080 0.000 1.316 24 I HN 0.135 nan 8.210 nan 0.000 0.454 25 R N 6.866 127.326 120.500 -0.066 0.000 2.460 25 R HA 0.767 5.104 4.340 -0.005 0.000 0.303 25 R C -1.115 175.170 176.300 -0.024 0.000 0.968 25 R CA -0.601 55.370 56.100 -0.214 0.000 0.889 25 R CB 1.852 31.723 30.300 -0.715 0.000 1.123 25 R HN 0.561 nan 8.270 nan 0.000 0.455 26 F N -1.126 118.844 119.950 0.034 0.000 2.741 26 F HA 0.498 5.022 4.527 -0.005 0.000 0.313 26 F C -1.511 174.496 175.800 0.346 0.000 1.153 26 F CA -1.232 56.845 58.000 0.128 0.000 0.931 26 F CB 1.452 40.478 39.000 0.043 0.000 1.335 26 F HN 0.536 nan 8.300 nan 0.000 0.460 27 E N 0.782 121.283 120.200 0.502 0.000 2.408 27 E HA 0.831 5.178 4.350 -0.005 0.000 0.275 27 E C -1.179 175.621 176.600 0.334 0.000 0.935 27 E CA -1.360 55.220 56.400 0.300 0.000 0.775 27 E CB 2.501 32.334 29.700 0.221 0.000 1.277 27 E HN 1.320 nan 8.360 nan 0.000 0.455 28 G N 0.969 109.909 108.800 0.233 0.000 2.601 28 G HA2 0.354 4.311 3.960 -0.005 0.000 0.291 28 G HA3 0.354 4.311 3.960 -0.005 0.000 0.291 28 G C -1.451 173.539 174.900 0.149 0.000 1.456 28 G CA -1.062 44.160 45.100 0.204 0.000 0.804 28 G HN 0.358 nan 8.290 nan 0.000 0.499 29 K N 0.034 120.511 120.400 0.128 0.000 2.185 29 K HA 0.498 4.814 4.320 -0.005 0.000 0.271 29 K C -0.152 176.530 176.600 0.136 0.000 1.013 29 K CA -0.593 55.766 56.287 0.121 0.000 0.943 29 K CB 2.237 34.802 32.500 0.107 0.000 0.998 29 K HN 0.186 nan 8.250 nan 0.000 0.468 30 V N 3.598 123.599 119.914 0.145 0.000 2.488 30 V HA 0.128 4.245 4.120 -0.005 0.000 0.277 30 V C 0.246 176.440 176.094 0.167 0.000 1.046 30 V CA -0.348 62.029 62.300 0.129 0.000 0.986 30 V CB 0.763 32.653 31.823 0.112 0.000 0.989 30 V HN 0.601 nan 8.190 nan 0.000 0.475 31 V N 2.059 122.078 119.914 0.174 0.000 3.141 31 V HA 0.665 4.781 4.120 -0.005 0.000 0.312 31 V C -0.349 175.887 176.094 0.236 0.000 1.157 31 V CA -1.109 61.331 62.300 0.233 0.000 1.041 31 V CB 1.724 33.642 31.823 0.159 0.000 1.071 31 V HN 0.773 nan 8.190 nan 0.000 0.441 32 H N 0.134 119.272 119.070 0.114 0.000 2.671 32 H HA 0.680 5.233 4.556 -0.005 0.000 0.372 32 H C 0.840 176.192 175.328 0.041 0.000 1.227 32 H CA 1.345 57.426 56.048 0.055 0.000 1.426 32 H CB 1.254 30.897 29.762 -0.199 0.000 1.480 32 H HN 1.092 nan 8.280 nan 0.000 0.611 33 G N -0.289 108.613 108.800 0.170 0.000 3.271 33 G HA2 0.187 4.144 3.960 -0.005 0.000 0.174 33 G HA3 0.187 4.144 3.960 -0.005 0.000 0.174 33 G C -0.591 174.350 174.900 0.068 0.000 1.385 33 G CA -0.436 44.786 45.100 0.204 0.000 0.979 33 G HN 0.503 nan 8.290 nan 0.000 0.610 34 F N 0.823 120.854 119.950 0.135 0.000 2.805 34 F HA 0.446 4.970 4.527 -0.005 0.000 0.317 34 F C 1.349 177.226 175.800 0.128 0.000 1.146 34 F CA -0.219 57.878 58.000 0.161 0.000 1.265 34 F CB 0.930 40.079 39.000 0.248 0.000 0.992 34 F HN 0.685 nan 8.300 nan 0.000 0.511 35 G N 0.811 109.731 108.800 0.201 0.000 2.182 35 G HA2 -0.341 3.615 3.960 -0.005 0.000 0.248 35 G HA3 -0.341 3.615 3.960 -0.005 0.000 0.248 35 G C 1.494 176.471 174.900 0.129 0.000 1.042 35 G CA 0.483 45.668 45.100 0.142 0.000 0.775 35 G HN 0.416 nan 8.290 nan 0.000 0.501 36 R N 0.664 121.245 120.500 0.135 0.000 2.103 36 R HA 0.012 4.348 4.340 -0.005 0.000 0.242 36 R C 1.979 178.312 176.300 0.054 0.000 1.142 36 R CA 2.190 58.341 56.100 0.086 0.000 0.960 36 R CB -0.566 29.779 30.300 0.074 0.000 0.858 36 R HN 1.811 nan 8.270 nan 0.000 0.439 37 G N -0.042 108.792 108.800 0.058 0.000 2.248 37 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.252 37 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.252 37 G C 0.610 175.526 174.900 0.026 0.000 1.085 37 G CA 0.683 45.807 45.100 0.041 0.000 0.845 37 G HN 0.519 nan 8.290 nan 0.000 0.494 38 S N -0.491 115.224 115.700 0.025 0.000 2.382 38 S HA -0.081 4.385 4.470 -0.005 0.000 0.228 38 S C 2.038 176.639 174.600 0.000 0.000 1.027 38 S CA 1.623 59.828 58.200 0.008 0.000 0.991 38 S CB -0.169 63.035 63.200 0.006 0.000 0.823 38 S HN 0.625 nan 8.310 nan 0.000 0.469 39 K N 1.250 121.653 120.400 0.006 0.000 2.103 39 K HA -0.093 4.223 4.320 -0.005 0.000 0.207 39 K C 2.291 178.897 176.600 0.011 0.000 1.048 39 K CA 1.626 57.916 56.287 0.005 0.000 0.930 39 K CB -0.212 32.292 32.500 0.008 0.000 0.716 39 K HN 0.592 nan 8.250 nan 0.000 0.444 40 E N 0.441 120.651 120.200 0.016 0.000 2.153 40 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 40 E C 1.392 178.005 176.600 0.021 0.000 0.988 40 E CA 0.798 57.210 56.400 0.020 0.000 0.811 40 E CB 0.004 29.717 29.700 0.022 0.000 0.746 40 E HN 0.103 nan 8.360 nan 0.000 0.466 41 L N -0.491 120.742 121.223 0.017 0.000 2.599 41 L HA 0.108 4.445 4.340 -0.005 0.000 0.230 41 L C 1.522 178.405 176.870 0.022 0.000 1.141 41 L CA 1.092 55.945 54.840 0.023 0.000 0.877 41 L CB -0.137 41.931 42.059 0.015 0.000 1.009 41 L HN 0.266 nan 8.230 nan 0.000 0.447 42 G N -0.036 108.771 108.800 0.012 0.000 2.184 42 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.264 42 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.264 42 G C 0.390 175.267 174.900 -0.038 0.000 0.975 42 G CA 0.387 45.495 45.100 0.014 0.000 0.642 42 G HN 0.313 nan 8.290 nan 0.000 0.536 43 I N 2.508 123.023 120.570 -0.091 0.000 2.668 43 I HA 0.306 4.473 4.170 -0.005 0.000 0.276 43 I C -2.080 173.961 176.117 -0.128 0.000 1.139 43 I CA -2.180 58.969 61.300 -0.252 0.000 1.133 43 I CB 1.874 39.642 38.000 -0.386 0.000 1.327 43 I HN -0.117 nan 8.210 nan 0.000 0.520 44 P HA 0.102 nan 4.420 nan 0.000 0.268 44 P C -0.354 177.012 177.300 0.110 0.000 1.204 44 P CA 0.166 63.291 63.100 0.042 0.000 0.768 44 P CB 0.822 32.534 31.700 0.019 0.000 0.842 45 T N -0.800 113.774 114.554 0.034 0.000 2.861 45 T HA 0.688 5.034 4.350 -0.005 0.000 0.287 45 T C -0.459 174.231 174.700 -0.017 0.000 1.003 45 T CA -0.996 61.137 62.100 0.055 0.000 0.977 45 T CB 1.626 70.529 68.868 0.058 0.000 0.996 45 T HN 0.415 nan 8.240 nan 0.000 0.448 46 A N 3.208 126.029 122.820 0.001 0.000 2.252 46 A HA 0.616 4.933 4.320 -0.005 0.000 0.309 46 A C 0.016 177.623 177.584 0.038 0.000 1.285 46 A CA -0.937 51.069 52.037 -0.052 0.000 0.900 46 A CB -0.322 18.700 19.000 0.037 0.000 1.157 46 A HN 0.902 nan 8.150 nan 0.000 0.536 47 N N 1.708 120.432 118.700 0.040 0.000 2.520 47 N HA 0.381 5.117 4.740 -0.005 0.000 0.273 47 N C -0.407 175.166 175.510 0.107 0.000 1.155 47 N CA -0.184 52.920 53.050 0.091 0.000 0.967 47 N CB 0.893 39.452 38.487 0.121 0.000 1.092 47 N HN 0.481 nan 8.380 nan 0.000 0.457 48 I N 1.019 121.661 120.570 0.119 0.000 2.428 48 I HA 0.164 4.331 4.170 -0.005 0.000 0.296 48 I C 0.636 176.819 176.117 0.110 0.000 0.985 48 I CA -0.863 60.521 61.300 0.140 0.000 1.260 48 I CB 1.041 39.161 38.000 0.201 0.000 1.389 48 I HN 0.602 nan 8.210 nan 0.000 0.484 49 S N 4.228 119.996 115.700 0.113 0.000 2.563 49 S HA -0.040 4.427 4.470 -0.005 0.000 0.294 49 S C 1.218 175.850 174.600 0.053 0.000 1.279 49 S CA -0.202 58.050 58.200 0.086 0.000 1.069 49 S CB 0.242 63.495 63.200 0.088 0.000 0.828 49 S HN 0.734 nan 8.310 nan 0.000 0.497 50 E N 2.247 122.468 120.200 0.036 0.000 2.118 50 E HA -0.313 4.034 4.350 -0.005 0.000 0.195 50 E C 1.180 177.768 176.600 -0.018 0.000 0.992 50 E CA 1.557 57.957 56.400 0.000 0.000 0.804 50 E CB -0.615 29.085 29.700 -0.000 0.000 0.741 50 E HN 0.910 nan 8.360 nan 0.000 0.458 51 D N 1.388 121.789 120.400 0.002 0.000 2.309 51 D HA -0.143 4.493 4.640 -0.005 0.000 0.212 51 D C 1.747 178.042 176.300 -0.008 0.000 0.968 51 D CA 1.222 55.221 54.000 -0.001 0.000 0.882 51 D CB 0.003 40.813 40.800 0.017 0.000 0.918 51 D HN 0.362 nan 8.370 nan 0.000 0.503 52 A N 0.906 123.723 122.820 -0.006 0.000 2.132 52 A HA 0.183 4.500 4.320 -0.005 0.000 0.213 52 A C 2.261 179.738 177.584 -0.179 0.000 1.154 52 A CA 0.554 52.582 52.037 -0.015 0.000 0.753 52 A CB -0.391 18.671 19.000 0.102 0.000 0.826 52 A HN 0.471 nan 8.150 nan 0.000 0.469 53 I N -5.604 114.841 120.570 -0.209 0.000 4.439 53 I HA 0.162 4.329 4.170 -0.005 0.000 0.331 53 I C 1.338 177.313 176.117 -0.237 0.000 1.345 53 I CA -0.042 61.063 61.300 -0.324 0.000 1.193 53 I CB 0.033 37.795 38.000 -0.398 0.000 1.221 53 I HN -0.123 nan 8.210 nan 0.000 0.429 54 Q N 1.897 121.608 119.800 -0.149 0.000 2.096 54 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 54 Q C 1.740 177.677 176.000 -0.106 0.000 0.982 54 Q CA 1.969 57.706 55.803 -0.111 0.000 0.850 54 Q CB -0.160 28.547 28.738 -0.051 0.000 0.901 54 Q HN 0.570 nan 8.270 nan 0.000 0.422 55 E N -0.138 120.010 120.200 -0.087 0.000 2.127 55 E HA 0.016 4.363 4.350 -0.005 0.000 0.191 55 E C 1.788 178.347 176.600 -0.070 0.000 0.964 55 E CA -0.023 56.344 56.400 -0.054 0.000 0.832 55 E CB -0.288 29.404 29.700 -0.014 0.000 0.790 55 E HN 0.150 nan 8.360 nan 0.000 0.465 56 L N 0.244 121.398 121.223 -0.115 0.000 2.043 56 L HA -0.109 4.228 4.340 -0.005 0.000 0.212 56 L C 1.524 178.297 176.870 -0.162 0.000 1.075 56 L CA 1.726 56.483 54.840 -0.139 0.000 0.752 56 L CB -0.117 41.811 42.059 -0.219 0.000 0.891 56 L HN 0.161 nan 8.230 nan 0.000 0.432 57 L N -1.368 119.716 121.223 -0.232 0.000 2.667 57 L HA 0.149 4.486 4.340 -0.005 0.000 0.232 57 L C 2.215 178.956 176.870 -0.216 0.000 1.138 57 L CA -0.074 54.623 54.840 -0.239 0.000 0.921 57 L CB -0.317 41.537 42.059 -0.342 0.000 1.180 57 L HN 0.226 nan 8.230 nan 0.000 0.487 58 R N 0.917 121.288 120.500 -0.215 0.000 2.117 58 R HA -0.204 4.132 4.340 -0.005 0.000 0.243 58 R C 0.802 176.836 176.300 -0.444 0.000 1.143 58 R CA 1.962 57.862 56.100 -0.334 0.000 0.968 58 R CB -0.089 29.945 30.300 -0.443 0.000 0.863 58 R HN 0.331 nan 8.270 nan 0.000 0.444 59 Y N 0.126 120.435 120.300 0.014 0.000 2.708 59 Y HA 0.361 4.910 4.550 -0.001 0.000 0.287 59 Y C -0.159 175.745 175.900 0.007 0.000 1.145 59 Y CA -0.763 57.353 58.100 0.027 0.000 1.249 59 Y CB 0.496 38.961 38.460 0.007 0.000 1.152 59 Y HN -0.214 nan 8.280 nan 0.000 0.532 60 R N 0.661 121.200 120.500 0.065 0.000 2.604 60 R HA 0.240 4.577 4.340 -0.005 0.000 0.287 60 R C -0.653 175.707 176.300 0.101 0.000 0.970 60 R CA -0.894 55.247 56.100 0.068 0.000 0.946 60 R CB 0.841 31.146 30.300 0.009 0.000 1.127 60 R HN 0.155 nan 8.270 nan 0.000 0.473 61 D N 0.559 121.025 120.400 0.111 0.000 2.399 61 D HA 0.050 4.687 4.640 -0.005 0.000 0.241 61 D C 0.074 176.515 176.300 0.235 0.000 1.133 61 D CA 0.472 54.533 54.000 0.102 0.000 0.890 61 D CB 0.722 41.465 40.800 -0.096 0.000 1.201 61 D HN 0.216 nan 8.370 nan 0.000 0.432 62 S N -0.127 115.701 115.700 0.214 0.000 2.593 62 S HA 0.621 5.088 4.470 -0.005 0.000 0.269 62 S C 0.674 175.469 174.600 0.326 0.000 1.334 62 S CA 0.207 58.535 58.200 0.213 0.000 1.015 62 S CB 1.237 64.541 63.200 0.174 0.000 0.912 62 S HN 0.716 nan 8.310 nan 0.000 0.541 63 G N -0.126 108.848 108.800 0.290 0.000 2.302 63 G HA2 0.147 4.103 3.960 -0.005 0.000 0.276 63 G HA3 0.147 4.103 3.960 -0.005 0.000 0.276 63 G C -1.687 173.287 174.900 0.123 0.000 1.316 63 G CA -0.727 44.485 45.100 0.187 0.000 0.988 63 G HN 0.755 nan 8.290 nan 0.000 0.479 64 V N 0.961 120.773 119.914 -0.171 0.000 2.398 64 V HA 0.708 4.825 4.120 -0.005 0.000 0.286 64 V C -0.592 175.363 176.094 -0.232 0.000 1.026 64 V CA -0.460 61.787 62.300 -0.089 0.000 0.868 64 V CB 0.844 32.601 31.823 -0.111 0.000 0.982 64 V HN 0.627 nan 8.190 nan 0.000 0.443 65 Y N 4.249 124.559 120.300 0.017 0.000 2.650 65 Y HA 0.822 5.367 4.550 -0.007 0.000 0.331 65 Y C -0.139 175.813 175.900 0.087 0.000 1.082 65 Y CA -1.120 57.004 58.100 0.039 0.000 1.171 65 Y CB 1.891 40.391 38.460 0.066 0.000 1.326 65 Y HN 0.657 nan 8.280 nan 0.000 0.513 66 F N -1.247 118.763 119.950 0.100 0.000 2.613 66 F HA 0.998 5.522 4.527 -0.005 0.000 0.314 66 F C -0.230 175.550 175.800 -0.035 0.000 1.075 66 F CA -0.916 57.079 58.000 -0.009 0.000 0.945 66 F CB 1.742 40.688 39.000 -0.091 0.000 1.310 66 F HN 0.684 nan 8.300 nan 0.000 0.467 67 G N 0.471 109.301 108.800 0.051 0.000 2.392 67 G HA2 0.343 4.300 3.960 -0.005 0.000 0.260 67 G HA3 0.343 4.300 3.960 -0.005 0.000 0.260 67 G C -2.522 172.253 174.900 -0.208 0.000 1.226 67 G CA -0.976 44.065 45.100 -0.098 0.000 0.913 67 G HN 0.769 nan 8.290 nan 0.000 0.483 68 Y N 0.130 120.565 120.300 0.225 0.000 2.524 68 Y HA 0.746 5.293 4.550 -0.005 0.000 0.344 68 Y C 0.501 176.547 175.900 0.244 0.000 1.012 68 Y CA -0.065 58.174 58.100 0.232 0.000 1.068 68 Y CB 2.591 41.257 38.460 0.343 0.000 1.249 68 Y HN 0.909 nan 8.280 nan 0.000 0.468 69 A N 3.066 126.022 122.820 0.227 0.000 2.515 69 A HA 0.769 5.086 4.320 -0.005 0.000 0.298 69 A C -1.586 175.924 177.584 -0.123 0.000 1.059 69 A CA -0.787 51.314 52.037 0.107 0.000 0.698 69 A CB 1.808 20.844 19.000 0.060 0.000 1.289 69 A HN 0.798 nan 8.150 nan 0.000 0.404 70 M N 2.372 121.876 119.600 -0.161 0.000 2.383 70 M HA 0.731 5.208 4.480 -0.005 0.000 0.325 70 M C -2.013 174.192 176.300 -0.160 0.000 1.092 70 M CA -0.549 54.589 55.300 -0.270 0.000 0.961 70 M CB 1.760 34.129 32.600 -0.385 0.000 1.672 70 M HN 0.481 nan 8.290 nan 0.000 0.438 71 V N 4.487 124.306 119.914 -0.159 0.000 2.733 71 V HA 0.298 4.415 4.120 -0.005 0.000 0.306 71 V C -0.645 175.346 176.094 -0.173 0.000 1.084 71 V CA -0.385 61.763 62.300 -0.253 0.000 0.905 71 V CB 1.974 33.414 31.823 -0.639 0.000 1.010 71 V HN 1.029 nan 8.190 nan 0.000 0.424 72 Q N 3.580 123.297 119.800 -0.139 0.000 2.453 72 Q HA -0.236 4.101 4.340 -0.005 0.000 0.294 72 Q C 0.521 176.470 176.000 -0.085 0.000 1.295 72 Q CA 0.964 56.715 55.803 -0.087 0.000 0.853 72 Q CB -1.222 27.473 28.738 -0.072 0.000 1.193 72 Q HN 0.815 nan 8.270 nan 0.000 0.461 73 K N -2.154 118.182 120.400 -0.107 0.000 3.209 73 K HA -0.256 4.061 4.320 -0.005 0.000 0.289 73 K C -0.483 176.006 176.600 -0.185 0.000 1.191 73 K CA 1.401 57.614 56.287 -0.125 0.000 0.851 73 K CB -0.805 31.641 32.500 -0.089 0.000 1.242 73 K HN 0.415 nan 8.250 nan 0.000 0.480 74 R N 0.392 120.757 120.500 -0.224 0.000 2.534 74 R HA 0.467 4.803 4.340 -0.005 0.000 0.301 74 R C -0.485 175.418 176.300 -0.661 0.000 0.961 74 R CA -0.845 55.004 56.100 -0.417 0.000 0.871 74 R CB 2.195 32.304 30.300 -0.319 0.000 1.170 74 R HN -0.138 nan 8.270 nan 0.000 0.446 75 V N 4.154 123.547 119.914 -0.868 0.000 2.472 75 V HA 0.541 4.658 4.120 -0.005 0.000 0.290 75 V C -0.661 174.868 176.094 -0.941 0.000 1.037 75 V CA -0.374 61.413 62.300 -0.854 0.000 0.908 75 V CB 0.862 32.181 31.823 -0.840 0.000 0.985 75 V HN 0.525 nan 8.190 nan 0.000 0.454 76 F N 4.493 124.336 119.950 -0.178 0.000 2.599 76 F HA 0.628 5.151 4.527 -0.006 0.000 0.311 76 F C -2.407 173.470 175.800 0.129 0.000 1.076 76 F CA -2.604 55.373 58.000 -0.037 0.000 0.937 76 F CB 2.100 41.030 39.000 -0.116 0.000 1.282 76 F HN 0.275 nan 8.300 nan 0.000 0.460 77 P HA 0.387 nan 4.420 nan 0.000 0.274 77 P C -1.059 176.280 177.300 0.066 0.000 1.237 77 P CA -0.235 62.937 63.100 0.121 0.000 0.793 77 P CB 1.379 33.125 31.700 0.075 0.000 0.977 78 M N 0.927 120.531 119.600 0.007 0.000 2.622 78 M HA 0.636 5.113 4.480 -0.005 0.000 0.276 78 M C -1.482 174.871 176.300 0.088 0.000 1.265 78 M CA -1.189 54.134 55.300 0.038 0.000 0.850 78 M CB 1.614 34.244 32.600 0.050 0.000 1.720 78 M HN 0.086 nan 8.290 nan 0.000 0.465 79 V N -0.047 119.940 119.914 0.121 0.000 2.769 79 V HA 0.882 4.999 4.120 -0.005 0.000 0.312 79 V C -0.827 175.359 176.094 0.154 0.000 1.061 79 V CA -0.649 61.740 62.300 0.149 0.000 0.931 79 V CB 1.818 33.713 31.823 0.119 0.000 1.010 79 V HN 1.193 nan 8.190 nan 0.000 0.433 80 M N 2.863 122.569 119.600 0.176 0.000 2.386 80 M HA 0.653 5.130 4.480 -0.005 0.000 0.293 80 M C -1.059 175.358 176.300 0.196 0.000 1.120 80 M CA -0.107 55.298 55.300 0.175 0.000 0.909 80 M CB 2.338 35.045 32.600 0.179 0.000 1.661 80 M HN 0.800 nan 8.290 nan 0.000 0.452 81 S N 3.017 118.803 115.700 0.143 0.000 2.437 81 S HA 0.667 5.134 4.470 -0.005 0.000 0.305 81 S C -0.921 173.739 174.600 0.101 0.000 1.109 81 S CA -0.667 57.611 58.200 0.129 0.000 1.099 81 S CB 1.525 64.770 63.200 0.075 0.000 1.004 81 S HN 0.541 nan 8.310 nan 0.000 0.475 82 V N 3.058 123.049 119.914 0.128 0.000 2.417 82 V HA 0.892 5.009 4.120 -0.005 0.000 0.291 82 V C 0.688 176.743 176.094 -0.065 0.000 1.024 82 V CA -0.202 62.099 62.300 0.002 0.000 0.861 82 V CB 1.240 33.077 31.823 0.023 0.000 0.985 82 V HN 1.011 nan 8.190 nan 0.000 0.436 83 G N 2.944 111.614 108.800 -0.218 0.000 2.753 83 G HA2 0.625 4.582 3.960 -0.005 0.000 0.303 83 G HA3 0.625 4.582 3.960 -0.005 0.000 0.303 83 G C -2.406 172.183 174.900 -0.519 0.000 1.242 83 G CA -0.635 44.310 45.100 -0.258 0.000 0.810 83 G HN 0.507 nan 8.290 nan 0.000 0.515 84 W N 0.447 121.731 121.300 -0.027 0.000 2.819 84 W HA 0.512 5.167 4.660 -0.008 0.000 0.337 84 W C 0.122 176.585 176.519 -0.094 0.000 1.077 84 W CA -0.842 56.475 57.345 -0.046 0.000 1.226 84 W CB 1.560 30.997 29.460 -0.040 0.000 1.419 84 W HN 0.436 nan 8.180 nan 0.000 0.502 85 N N 3.195 121.974 118.700 0.131 0.000 2.411 85 N HA -0.011 4.726 4.740 -0.005 0.000 0.261 85 N C -1.564 173.836 175.510 -0.183 0.000 1.248 85 N CA -0.363 52.640 53.050 -0.079 0.000 0.885 85 N CB 1.354 39.858 38.487 0.027 0.000 1.062 85 N HN 0.093 nan 8.380 nan 0.000 0.471 86 P HA -0.101 nan 4.420 nan 0.000 0.223 86 P C 0.069 177.093 177.300 -0.460 0.000 1.144 86 P CA 1.432 64.213 63.100 -0.531 0.000 0.783 86 P CB 0.045 31.271 31.700 -0.789 0.000 0.771 87 Y N -4.443 115.735 120.300 -0.204 0.000 2.506 87 Y HA 0.105 4.652 4.550 -0.005 0.000 0.287 87 Y C 1.718 177.436 175.900 -0.303 0.000 1.147 87 Y CA -0.003 57.925 58.100 -0.287 0.000 1.241 87 Y CB -0.476 37.731 38.460 -0.421 0.000 1.279 87 Y HN -0.165 nan 8.280 nan 0.000 0.527 88 Y N 0.702 121.042 120.300 0.066 0.000 2.490 88 Y HA 0.091 4.638 4.550 -0.006 0.000 0.281 88 Y C 1.382 177.302 175.900 0.032 0.000 1.174 88 Y CA 0.032 58.170 58.100 0.064 0.000 1.295 88 Y CB -0.090 38.421 38.460 0.085 0.000 1.062 88 Y HN -0.044 nan 8.280 nan 0.000 0.522 89 K N 0.587 121.055 120.400 0.114 0.000 1.721 89 K HA -0.401 3.916 4.320 -0.005 0.000 0.121 89 K C 0.624 177.260 176.600 0.060 0.000 1.152 89 K CA 2.254 58.568 56.287 0.044 0.000 0.360 89 K CB -1.355 31.115 32.500 -0.049 0.000 0.626 89 K HN 0.309 nan 8.250 nan 0.000 0.878 90 N N 0.391 118.971 118.700 -0.200 0.000 2.573 90 N HA -0.022 4.715 4.740 -0.005 0.000 0.187 90 N C 0.827 176.293 175.510 -0.074 0.000 1.107 90 N CA 1.179 53.936 53.050 -0.489 0.000 0.918 90 N CB 0.002 38.144 38.487 -0.575 0.000 0.966 90 N HN 0.322 nan 8.380 nan 0.000 0.448 91 K N 0.091 120.546 120.400 0.093 0.000 2.404 91 K HA 0.162 4.479 4.320 -0.005 0.000 0.194 91 K C -0.683 176.027 176.600 0.184 0.000 1.023 91 K CA 0.079 56.447 56.287 0.135 0.000 1.094 91 K CB 0.287 32.867 32.500 0.134 0.000 0.841 91 K HN 0.026 nan 8.250 nan 0.000 0.523 92 L N 0.716 122.119 121.223 0.300 0.000 2.611 92 L HA 0.339 4.676 4.340 -0.005 0.000 0.263 92 L C -1.245 175.758 176.870 0.222 0.000 0.969 92 L CA -0.573 54.391 54.840 0.207 0.000 0.894 92 L CB 1.273 43.401 42.059 0.114 0.000 1.229 92 L HN -0.177 nan 8.230 nan 0.000 0.416 93 R N 2.129 122.636 120.500 0.010 0.000 2.594 93 R HA 0.738 5.075 4.340 -0.005 0.000 0.272 93 R C -0.382 175.785 176.300 -0.222 0.000 1.074 93 R CA 0.635 56.502 56.100 -0.389 0.000 1.105 93 R CB 0.841 30.829 30.300 -0.520 0.000 1.008 93 R HN 0.783 nan 8.270 nan 0.000 0.472 94 S N 1.193 116.732 115.700 -0.270 0.000 2.570 94 S HA 0.873 5.340 4.470 -0.005 0.000 0.286 94 S C -1.310 173.211 174.600 -0.132 0.000 1.099 94 S CA -0.644 57.482 58.200 -0.124 0.000 0.913 94 S CB 2.169 65.336 63.200 -0.056 0.000 1.085 94 S HN 0.717 nan 8.310 nan 0.000 0.480 95 A N 1.726 124.517 122.820 -0.049 0.000 2.437 95 A HA 0.729 5.046 4.320 -0.005 0.000 0.293 95 A C -1.015 176.606 177.584 0.061 0.000 1.038 95 A CA -0.763 51.270 52.037 -0.008 0.000 0.708 95 A CB 1.169 20.157 19.000 -0.020 0.000 1.251 95 A HN 0.838 nan 8.150 nan 0.000 0.409 96 E N 1.472 121.717 120.200 0.075 0.000 2.199 96 E HA 0.532 4.879 4.350 -0.005 0.000 0.265 96 E C -1.231 175.436 176.600 0.111 0.000 0.882 96 E CA -0.852 55.601 56.400 0.088 0.000 0.759 96 E CB 2.573 32.315 29.700 0.071 0.000 1.148 96 E HN 0.330 nan 8.360 nan 0.000 0.412 97 V N 2.546 122.531 119.914 0.119 0.000 2.417 97 V HA 0.193 4.310 4.120 -0.005 0.000 0.291 97 V C -0.657 175.515 176.094 0.131 0.000 1.024 97 V CA -0.791 61.585 62.300 0.126 0.000 0.861 97 V CB 1.225 33.117 31.823 0.116 0.000 0.985 97 V HN 0.651 nan 8.190 nan 0.000 0.436 98 H N 5.093 124.185 119.070 0.036 0.000 2.504 98 H HA 0.560 5.113 4.556 -0.006 0.000 0.322 98 H C -0.785 174.538 175.328 -0.008 0.000 1.055 98 H CA -0.587 55.464 56.048 0.005 0.000 1.231 98 H CB 1.024 30.775 29.762 -0.019 0.000 1.417 98 H HN 0.582 nan 8.280 nan 0.000 0.472 99 L N 7.245 128.113 121.223 -0.592 0.000 2.283 99 L HA 0.240 4.577 4.340 -0.005 0.000 0.287 99 L C 0.115 176.521 176.870 -0.774 0.000 1.073 99 L CA -0.409 54.108 54.840 -0.539 0.000 0.822 99 L CB 0.402 42.099 42.059 -0.602 0.000 1.186 99 L HN 0.621 nan 8.230 nan 0.000 0.436 100 I N 4.424 124.757 120.570 -0.395 0.000 2.598 100 I HA -0.060 4.106 4.170 -0.005 0.000 0.284 100 I C 0.904 176.981 176.117 -0.067 0.000 1.140 100 I CA 0.341 61.535 61.300 -0.177 0.000 1.420 100 I CB 0.111 38.116 38.000 0.009 0.000 1.387 100 I HN 0.771 nan 8.210 nan 0.000 0.553 101 E N 2.320 122.502 120.200 -0.030 0.000 3.170 101 E HA -0.232 4.115 4.350 -0.005 0.000 0.284 101 E C 0.269 176.852 176.600 -0.029 0.000 0.967 101 E CA 0.293 56.703 56.400 0.015 0.000 0.919 101 E CB -0.635 29.107 29.700 0.070 0.000 1.469 101 E HN 0.491 nan 8.360 nan 0.000 0.444 102 R N 1.675 122.039 120.500 -0.225 0.000 2.221 102 R HA 0.211 4.548 4.340 -0.005 0.000 0.327 102 R C -0.505 175.677 176.300 -0.197 0.000 1.033 102 R CA 0.264 56.118 56.100 -0.411 0.000 0.887 102 R CB 0.675 30.344 30.300 -1.052 0.000 1.057 102 R HN 0.150 nan 8.270 nan 0.000 0.455 103 Q N 1.835 121.580 119.800 -0.092 0.000 2.342 103 Q HA 0.691 5.027 4.340 -0.005 0.000 0.267 103 Q C -0.367 175.623 176.000 -0.016 0.000 1.038 103 Q CA -0.857 54.927 55.803 -0.032 0.000 0.832 103 Q CB 2.466 31.206 28.738 0.003 0.000 1.323 103 Q HN 0.942 nan 8.270 nan 0.000 0.448 104 G N 0.987 109.790 108.800 0.004 0.000 2.369 104 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.293 104 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.293 104 G C -1.345 173.576 174.900 0.035 0.000 1.301 104 G CA -0.919 44.196 45.100 0.024 0.000 0.913 104 G HN 0.395 nan 8.290 nan 0.000 0.540 105 E N 0.273 120.501 120.200 0.046 0.000 2.391 105 E HA 0.269 4.616 4.350 -0.005 0.000 0.255 105 E C -0.127 176.491 176.600 0.030 0.000 1.187 105 E CA -0.336 56.085 56.400 0.035 0.000 0.941 105 E CB 0.449 30.175 29.700 0.044 0.000 1.010 105 E HN 0.438 nan 8.360 nan 0.000 0.458 106 D N 0.368 120.739 120.400 -0.049 0.000 2.378 106 D HA 0.021 4.658 4.640 -0.005 0.000 0.238 106 D C 0.246 176.457 176.300 -0.147 0.000 1.180 106 D CA 0.407 54.250 54.000 -0.261 0.000 0.895 106 D CB 0.141 40.826 40.800 -0.191 0.000 1.192 106 D HN 0.328 nan 8.370 nan 0.000 0.438 107 F N -1.406 118.387 119.950 -0.263 0.000 2.749 107 F HA 0.335 4.858 4.527 -0.006 0.000 0.380 107 F C -0.562 175.134 175.800 -0.173 0.000 1.365 107 F CA -1.260 56.642 58.000 -0.164 0.000 1.186 107 F CB -0.850 38.064 39.000 -0.143 0.000 1.080 107 F HN 0.061 nan 8.300 nan 0.000 0.513 108 Y N 1.749 121.998 120.300 -0.085 0.000 2.550 108 Y HA 0.123 4.670 4.550 -0.005 0.000 0.343 108 Y C 1.378 177.309 175.900 0.050 0.000 1.245 108 Y CA 0.879 58.941 58.100 -0.063 0.000 1.462 108 Y CB 0.357 38.764 38.460 -0.088 0.000 1.340 108 Y HN 0.521 nan 8.280 nan 0.000 0.604 109 E N -1.793 118.549 120.200 0.236 0.000 4.071 109 E HA -0.247 4.100 4.350 -0.005 0.000 0.355 109 E C -0.366 176.314 176.600 0.133 0.000 0.653 109 E CA 0.733 57.233 56.400 0.165 0.000 1.298 109 E CB -0.639 29.148 29.700 0.143 0.000 1.712 109 E HN 0.591 nan 8.360 nan 0.000 0.416 110 E N 0.511 120.801 120.200 0.151 0.000 2.373 110 E HA 0.258 4.605 4.350 -0.005 0.000 0.263 110 E C 0.386 177.044 176.600 0.097 0.000 1.073 110 E CA -0.042 56.427 56.400 0.116 0.000 0.894 110 E CB 0.729 30.508 29.700 0.131 0.000 1.008 110 E HN 0.194 nan 8.360 nan 0.000 0.420 111 I N 2.553 123.155 120.570 0.053 0.000 2.395 111 I HA 0.152 4.319 4.170 -0.005 0.000 0.289 111 I C 0.529 176.652 176.117 0.010 0.000 1.023 111 I CA -0.069 61.258 61.300 0.044 0.000 1.350 111 I CB 0.611 38.627 38.000 0.026 0.000 1.409 111 I HN 0.232 nan 8.210 nan 0.000 0.507 112 M N 7.004 126.621 119.600 0.027 0.000 2.227 112 M HA 0.445 4.922 4.480 -0.005 0.000 0.335 112 M C -0.922 175.354 176.300 -0.039 0.000 1.053 112 M CA -0.494 54.797 55.300 -0.015 0.000 0.973 112 M CB 1.065 33.680 32.600 0.024 0.000 1.623 112 M HN 0.514 nan 8.290 nan 0.000 0.434 113 R N 3.313 123.766 120.500 -0.079 0.000 2.312 113 R HA 0.690 5.027 4.340 -0.005 0.000 0.311 113 R C -1.336 174.986 176.300 0.036 0.000 1.004 113 R CA -0.624 55.397 56.100 -0.132 0.000 0.902 113 R CB 1.821 31.845 30.300 -0.460 0.000 1.073 113 R HN 0.534 nan 8.270 nan 0.000 0.457 114 V N 4.867 124.716 119.914 -0.108 0.000 2.680 114 V HA 0.513 4.629 4.120 -0.005 0.000 0.309 114 V C -0.130 175.927 176.094 -0.063 0.000 1.052 114 V CA -0.769 61.414 62.300 -0.195 0.000 0.908 114 V CB 2.313 33.630 31.823 -0.842 0.000 1.001 114 V HN 0.646 nan 8.190 nan 0.000 0.431 115 I N 3.849 124.489 120.570 0.117 0.000 2.448 115 I HA 0.359 4.526 4.170 -0.005 0.000 0.281 115 I C -0.613 175.534 176.117 0.050 0.000 1.027 115 I CA -0.702 60.642 61.300 0.072 0.000 1.111 115 I CB 1.926 39.995 38.000 0.115 0.000 1.236 115 I HN 0.293 nan 8.210 nan 0.000 0.452 116 V N 7.075 127.004 119.914 0.025 0.000 2.488 116 V HA 0.214 4.330 4.120 -0.005 0.000 0.277 116 V C 0.902 176.942 176.094 -0.089 0.000 1.046 116 V CA -0.056 62.243 62.300 -0.001 0.000 0.986 116 V CB 1.568 33.457 31.823 0.111 0.000 0.989 116 V HN 0.680 nan 8.190 nan 0.000 0.475 117 L N 3.598 124.588 121.223 -0.389 0.000 2.701 117 L HA 0.568 4.905 4.340 -0.005 0.000 0.238 117 L C 0.946 177.187 176.870 -1.049 0.000 1.106 117 L CA 0.557 55.094 54.840 -0.505 0.000 0.898 117 L CB 0.624 42.562 42.059 -0.202 0.000 1.188 117 L HN 0.850 nan 8.230 nan 0.000 0.508 118 G N -1.502 106.275 108.800 -1.705 0.000 2.451 118 G HA2 0.279 4.236 3.960 -0.005 0.000 0.292 118 G HA3 0.279 4.236 3.960 -0.005 0.000 0.292 118 G C -2.566 171.809 174.900 -0.874 0.000 1.427 118 G CA -0.413 43.715 45.100 -1.619 0.000 0.792 118 G HN -0.252 nan 8.290 nan 0.000 0.498 119 Y N 0.447 120.490 120.300 -0.428 0.000 2.377 119 Y HA 0.683 5.233 4.550 -0.001 0.000 0.339 119 Y C 0.903 176.781 175.900 -0.037 0.000 1.011 119 Y CA -0.906 56.998 58.100 -0.326 0.000 1.093 119 Y CB 1.454 39.715 38.460 -0.332 0.000 1.201 119 Y HN 0.385 nan 8.280 nan 0.000 0.455 120 I N 4.082 124.371 120.570 -0.469 0.000 2.681 120 I HA 0.157 4.324 4.170 -0.005 0.000 0.247 120 I C 0.072 175.875 176.117 -0.523 0.000 1.091 120 I CA 0.318 61.423 61.300 -0.325 0.000 1.442 120 I CB 0.200 38.083 38.000 -0.194 0.000 1.219 120 I HN 0.580 nan 8.210 nan 0.000 0.451 121 R N 0.549 120.499 120.500 -0.916 0.000 2.728 121 R HA 0.398 4.735 4.340 -0.005 0.000 0.274 121 R C -3.194 172.819 176.300 -0.477 0.000 1.032 121 R CA -1.359 54.410 56.100 -0.551 0.000 0.866 121 R CB 0.923 31.084 30.300 -0.231 0.000 1.263 121 R HN -0.282 nan 8.270 nan 0.000 0.475 122 P HA 0.129 nan 4.420 nan 0.000 0.279 122 P C -0.950 176.367 177.300 0.028 0.000 1.276 122 P CA -0.373 62.786 63.100 0.098 0.000 0.801 122 P CB 0.608 32.405 31.700 0.161 0.000 1.127 123 E N 0.076 120.317 120.200 0.068 0.000 2.344 123 E HA 0.195 4.542 4.350 -0.005 0.000 0.270 123 E C -0.300 176.332 176.600 0.054 0.000 1.021 123 E CA -0.163 56.270 56.400 0.056 0.000 0.887 123 E CB 0.080 29.826 29.700 0.077 0.000 0.997 123 E HN 0.300 nan 8.360 nan 0.000 0.429 124 L N 2.955 124.205 121.223 0.045 0.000 2.357 124 L HA 0.230 4.567 4.340 -0.005 0.000 0.273 124 L C 0.382 177.293 176.870 0.067 0.000 1.080 124 L CA -0.780 54.087 54.840 0.045 0.000 0.803 124 L CB 0.777 42.853 42.059 0.028 0.000 1.174 124 L HN 0.478 nan 8.230 nan 0.000 0.443 125 N N 0.708 119.445 118.700 0.061 0.000 2.497 125 N HA -0.038 4.698 4.740 -0.005 0.000 0.268 125 N C -0.710 174.865 175.510 0.108 0.000 1.171 125 N CA -0.138 52.962 53.050 0.083 0.000 0.948 125 N CB 0.348 38.870 38.487 0.058 0.000 1.069 125 N HN 0.330 nan 8.380 nan 0.000 0.460 126 Y N 3.198 123.504 120.300 0.010 0.000 2.802 126 Y HA 0.150 4.696 4.550 -0.006 0.000 0.333 126 Y C 0.529 176.432 175.900 0.006 0.000 1.244 126 Y CA 0.178 58.283 58.100 0.008 0.000 1.558 126 Y CB 0.137 38.603 38.460 0.009 0.000 1.233 126 Y HN 0.632 nan 8.280 nan 0.000 0.547 127 A N 4.591 127.144 122.820 -0.445 0.000 2.616 127 A HA 0.634 4.950 4.320 -0.005 0.000 0.294 127 A C 0.499 177.771 177.584 -0.521 0.000 1.091 127 A CA 0.295 52.113 52.037 -0.366 0.000 0.971 127 A CB -0.613 18.281 19.000 -0.176 0.000 1.222 127 A HN 1.544 nan 8.150 nan 0.000 0.521 128 G N -1.381 106.757 108.800 -1.103 0.000 2.465 128 G HA2 0.191 4.148 3.960 -0.005 0.000 0.681 128 G HA3 0.191 4.148 3.960 -0.005 0.000 0.681 128 G C 0.020 174.602 174.900 -0.530 0.000 1.340 128 G CA -0.213 44.452 45.100 -0.724 0.000 0.884 128 G HN 0.772 nan 8.290 nan 0.000 0.650 129 L N 0.481 121.671 121.223 -0.056 0.000 2.056 129 L HA 0.132 4.469 4.340 -0.005 0.000 0.207 129 L C 2.309 179.212 176.870 0.056 0.000 1.078 129 L CA 2.837 57.779 54.840 0.170 0.000 0.749 129 L CB -0.469 41.696 42.059 0.177 0.000 0.901 129 L HN 0.668 nan 8.230 nan 0.000 0.433 130 D N -0.349 120.046 120.400 -0.008 0.000 2.104 130 D HA -0.236 4.401 4.640 -0.005 0.000 0.194 130 D C 2.174 178.456 176.300 -0.030 0.000 0.994 130 D CA 1.325 55.312 54.000 -0.021 0.000 0.830 130 D CB -0.013 40.764 40.800 -0.037 0.000 0.959 130 D HN 0.322 nan 8.370 nan 0.000 0.452 131 K N 0.031 120.394 120.400 -0.062 0.000 2.097 131 K HA -0.132 4.185 4.320 -0.005 0.000 0.205 131 K C 2.104 178.695 176.600 -0.015 0.000 1.050 131 K CA 0.493 56.746 56.287 -0.057 0.000 0.938 131 K CB -0.167 32.274 32.500 -0.099 0.000 0.718 131 K HN 0.024 nan 8.250 nan 0.000 0.442 132 L N 1.865 123.097 121.223 0.014 0.000 1.989 132 L HA -0.172 4.165 4.340 -0.005 0.000 0.211 132 L C 1.956 178.873 176.870 0.078 0.000 1.071 132 L CA 1.714 56.608 54.840 0.090 0.000 0.749 132 L CB -0.471 41.723 42.059 0.224 0.000 0.890 132 L HN 0.225 nan 8.230 nan 0.000 0.431 133 I N -0.449 120.169 120.570 0.080 0.000 2.264 133 I HA -0.292 3.875 4.170 -0.005 0.000 0.248 133 I C 2.576 178.773 176.117 0.132 0.000 1.111 133 I CA 1.658 63.024 61.300 0.111 0.000 1.382 133 I CB -0.519 37.528 38.000 0.078 0.000 1.060 133 I HN 0.498 nan 8.210 nan 0.000 0.418 134 E N 1.168 121.393 120.200 0.041 0.000 2.051 134 E HA -0.273 4.074 4.350 -0.005 0.000 0.192 134 E C 1.665 178.294 176.600 0.049 0.000 0.991 134 E CA 1.625 58.035 56.400 0.016 0.000 0.799 134 E CB 0.039 29.727 29.700 -0.020 0.000 0.748 134 E HN 0.408 nan 8.360 nan 0.000 0.449 135 D N 0.328 120.747 120.400 0.032 0.000 2.144 135 D HA -0.121 4.516 4.640 -0.005 0.000 0.199 135 D C 2.079 178.389 176.300 0.018 0.000 0.984 135 D CA 0.806 54.816 54.000 0.016 0.000 0.834 135 D CB -0.093 40.711 40.800 0.006 0.000 0.955 135 D HN 0.323 nan 8.370 nan 0.000 0.465 136 I N 0.142 120.732 120.570 0.034 0.000 2.252 136 I HA -0.251 3.916 4.170 -0.005 0.000 0.245 136 I C 2.118 178.210 176.117 -0.042 0.000 1.102 136 I CA 1.010 62.300 61.300 -0.016 0.000 1.385 136 I CB -0.221 37.753 38.000 -0.043 0.000 1.064 136 I HN 0.014 nan 8.210 nan 0.000 0.414 137 H N 0.131 119.171 119.070 -0.050 0.000 2.387 137 H HA -0.122 4.431 4.556 -0.005 0.000 0.299 137 H C 2.360 177.662 175.328 -0.044 0.000 1.090 137 H CA 1.881 57.902 56.048 -0.045 0.000 1.332 137 H CB -0.266 29.474 29.762 -0.037 0.000 1.386 137 H HN 0.174 nan 8.280 nan 0.000 0.516 138 T N 0.164 114.759 114.554 0.068 0.000 2.777 138 T HA -0.137 4.209 4.350 -0.005 0.000 0.266 138 T C 1.400 176.077 174.700 -0.039 0.000 1.040 138 T CA 1.389 63.492 62.100 0.004 0.000 1.141 138 T CB -0.223 68.639 68.868 -0.010 0.000 0.868 138 T HN 0.390 nan 8.240 nan 0.000 0.444 139 D N 1.125 121.498 120.400 -0.045 0.000 2.116 139 D HA -0.068 4.569 4.640 -0.005 0.000 0.193 139 D C 2.041 178.297 176.300 -0.075 0.000 0.998 139 D CA 0.933 54.893 54.000 -0.067 0.000 0.836 139 D CB -0.366 40.404 40.800 -0.050 0.000 0.951 139 D HN 0.375 nan 8.370 nan 0.000 0.449 140 I N 0.295 120.827 120.570 -0.063 0.000 2.226 140 I HA -0.229 3.938 4.170 -0.005 0.000 0.245 140 I C 2.653 178.729 176.117 -0.068 0.000 1.100 140 I CA 0.819 62.088 61.300 -0.052 0.000 1.374 140 I CB -0.155 37.806 38.000 -0.065 0.000 1.057 140 I HN -0.086 nan 8.210 nan 0.000 0.413 141 R N 0.524 120.989 120.500 -0.058 0.000 2.073 141 R HA -0.147 4.190 4.340 -0.005 0.000 0.234 141 R C 2.334 178.559 176.300 -0.125 0.000 1.134 141 R CA 1.486 57.547 56.100 -0.065 0.000 0.952 141 R CB -0.187 30.091 30.300 -0.037 0.000 0.850 141 R HN 0.148 nan 8.270 nan 0.000 0.433 142 V N 0.736 120.558 119.914 -0.154 0.000 2.343 142 V HA -0.258 3.858 4.120 -0.005 0.000 0.247 142 V C 2.393 178.247 176.094 -0.400 0.000 1.051 142 V CA 1.945 64.101 62.300 -0.240 0.000 1.036 142 V CB -0.719 30.972 31.823 -0.219 0.000 0.654 142 V HN 0.521 nan 8.190 nan 0.000 0.451 143 A N -0.101 122.500 122.820 -0.365 0.000 1.883 143 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 143 A C 2.212 179.565 177.584 -0.384 0.000 1.186 143 A CA 1.986 53.735 52.037 -0.480 0.000 0.624 143 A CB -0.595 18.300 19.000 -0.175 0.000 0.822 143 A HN 0.502 nan 8.150 nan 0.000 0.444 144 L N -0.645 120.452 121.223 -0.211 0.000 2.046 144 L HA -0.228 4.108 4.340 -0.005 0.000 0.208 144 L C 2.358 179.131 176.870 -0.163 0.000 1.077 144 L CA 1.774 56.533 54.840 -0.135 0.000 0.747 144 L CB -0.735 41.285 42.059 -0.064 0.000 0.896 144 L HN 0.506 nan 8.230 nan 0.000 0.432 145 N N -0.740 117.841 118.700 -0.198 0.000 2.142 145 N HA -0.147 4.590 4.740 -0.005 0.000 0.186 145 N C 1.892 177.240 175.510 -0.270 0.000 1.023 145 N CA 1.304 54.242 53.050 -0.187 0.000 0.852 145 N CB 0.000 38.384 38.487 -0.172 0.000 0.998 145 N HN 0.165 nan 8.380 nan 0.000 0.424 146 S N 0.489 115.916 115.700 -0.454 0.000 2.423 146 S HA 0.021 4.488 4.470 -0.005 0.000 0.231 146 S C 1.668 175.885 174.600 -0.639 0.000 1.014 146 S CA 0.901 58.711 58.200 -0.651 0.000 0.965 146 S CB 0.003 62.520 63.200 -1.139 0.000 0.785 146 S HN 0.323 nan 8.310 nan 0.000 0.495 147 M N 0.677 120.051 119.600 -0.377 0.000 2.502 147 M HA 0.097 4.574 4.480 -0.005 0.000 0.243 147 M C 1.053 177.395 176.300 0.069 0.000 1.130 147 M CA 0.359 55.611 55.300 -0.080 0.000 1.055 147 M CB -0.006 32.595 32.600 0.002 0.000 1.457 147 M HN 0.026 nan 8.290 nan 0.000 0.488 148 D N 1.220 121.609 120.400 -0.018 0.000 2.378 148 D HA -0.009 4.627 4.640 -0.005 0.000 0.227 148 D C 0.188 176.530 176.300 0.070 0.000 1.012 148 D CA 0.417 54.440 54.000 0.039 0.000 0.905 148 D CB 0.313 41.110 40.800 -0.004 0.000 0.895 148 D HN 0.182 nan 8.370 nan 0.000 0.532 149 R N 0.087 120.642 120.500 0.091 0.000 2.357 149 R HA 0.234 4.571 4.340 -0.005 0.000 0.296 149 R C -1.589 174.864 176.300 0.255 0.000 1.052 149 R CA -1.549 54.648 56.100 0.161 0.000 0.988 149 R CB 0.834 31.244 30.300 0.182 0.000 1.025 149 R HN -0.044 nan 8.270 nan 0.000 0.469 150 P HA -0.310 nan 4.420 nan 0.000 0.217 150 P C 1.300 178.718 177.300 0.197 0.000 1.158 150 P CA 1.516 64.713 63.100 0.162 0.000 0.887 150 P CB 0.195 31.959 31.700 0.107 0.000 0.792 151 S N -2.613 113.225 115.700 0.230 0.000 2.382 151 S HA -0.192 4.274 4.470 -0.005 0.000 0.228 151 S C 1.765 176.521 174.600 0.261 0.000 1.027 151 S CA 1.188 59.496 58.200 0.180 0.000 0.991 151 S CB -0.840 62.428 63.200 0.113 0.000 0.823 151 S HN 0.071 nan 8.310 nan 0.000 0.469 152 Y N 1.741 122.224 120.300 0.306 0.000 2.231 152 Y HA 0.056 4.602 4.550 -0.006 0.000 0.294 152 Y C 3.078 179.286 175.900 0.512 0.000 1.120 152 Y CA 1.070 59.425 58.100 0.425 0.000 1.141 152 Y CB -0.870 37.783 38.460 0.322 0.000 1.022 152 Y HN 0.421 nan 8.280 nan 0.000 0.523 153 S N -1.313 114.701 115.700 0.525 0.000 2.442 153 S HA -0.216 4.250 4.470 -0.005 0.000 0.236 153 S C 2.170 176.885 174.600 0.193 0.000 1.007 153 S CA 1.200 59.629 58.200 0.383 0.000 0.965 153 S CB -0.803 62.543 63.200 0.243 0.000 0.773 153 S HN 0.344 nan 8.310 nan 0.000 0.504 154 S N 0.323 116.119 115.700 0.160 0.000 2.399 154 S HA -0.070 4.397 4.470 -0.005 0.000 0.231 154 S C 1.367 175.915 174.600 -0.086 0.000 1.022 154 S CA 0.806 58.995 58.200 -0.019 0.000 0.983 154 S CB -0.672 62.461 63.200 -0.112 0.000 0.803 154 S HN 0.711 nan 8.310 nan 0.000 0.480 155 Y N 1.403 121.761 120.300 0.096 0.000 2.574 155 Y HA 0.072 4.619 4.550 -0.005 0.000 0.294 155 Y C 2.220 178.123 175.900 0.005 0.000 1.142 155 Y CA 1.015 59.179 58.100 0.106 0.000 1.314 155 Y CB -0.115 38.507 38.460 0.270 0.000 0.991 155 Y HN 0.221 nan 8.280 nan 0.000 0.555 156 K N 0.541 120.801 120.400 -0.233 0.000 2.362 156 K HA -0.154 4.163 4.320 -0.005 0.000 0.200 156 K C 0.670 177.224 176.600 -0.075 0.000 1.046 156 K CA 1.098 57.088 56.287 -0.495 0.000 0.952 156 K CB 0.119 32.196 32.500 -0.705 0.000 0.753 156 K HN 0.119 nan 8.250 nan 0.000 0.466 157 K N 0.351 120.741 120.400 -0.016 0.000 2.455 157 K HA 0.111 4.428 4.320 -0.005 0.000 0.206 157 K C -0.769 175.852 176.600 0.036 0.000 1.027 157 K CA -0.185 56.108 56.287 0.010 0.000 1.113 157 K CB 0.631 33.102 32.500 -0.048 0.000 0.850 157 K HN 0.104 nan 8.250 nan 0.000 0.503 158 D N 1.022 121.466 120.400 0.073 0.000 2.472 158 D HA -0.018 4.619 4.640 -0.005 0.000 0.237 158 D C -1.515 174.789 176.300 0.007 0.000 1.141 158 D CA -1.330 52.661 54.000 -0.014 0.000 0.875 158 D CB 1.003 41.784 40.800 -0.033 0.000 1.192 158 D HN -0.103 nan 8.370 nan 0.000 0.450 159 P HA -0.122 nan 4.420 nan 0.000 0.219 159 P C 0.927 178.273 177.300 0.076 0.000 1.146 159 P CA 0.624 63.741 63.100 0.029 0.000 0.808 159 P CB 0.000 31.710 31.700 0.016 0.000 0.779 160 F N -0.980 118.863 119.950 -0.179 0.000 2.333 160 F HA -0.072 4.453 4.527 -0.004 0.000 0.300 160 F C 1.523 177.229 175.800 -0.156 0.000 1.083 160 F CA 1.083 58.948 58.000 -0.225 0.000 1.395 160 F CB -0.770 38.007 39.000 -0.373 0.000 1.056 160 F HN -0.102 nan 8.300 nan 0.000 0.529 161 F N -0.720 119.223 119.950 -0.013 0.000 2.727 161 F HA 0.108 4.632 4.527 -0.005 0.000 0.302 161 F C 1.142 176.874 175.800 -0.113 0.000 1.097 161 F CA -0.409 57.509 58.000 -0.137 0.000 1.330 161 F CB 0.014 38.954 39.000 -0.101 0.000 1.084 161 F HN -0.349 nan 8.300 nan 0.000 0.578 162 K N 0.000 120.454 120.400 0.090 0.000 2.780 162 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 162 K CA 0.000 56.309 56.287 0.036 0.000 0.838 162 K CB 0.000 32.517 32.500 0.029 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543