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 3c5y_1_J DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS LD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 175.054 174.900 0.256 0.000 0.946 0 G CA 0.000 45.213 45.100 0.188 0.000 0.502 3 I N 2.420 123.136 120.570 0.244 0.000 2.330 3 I HA 0.416 4.586 4.170 0.000 0.000 0.289 3 I C 0.143 176.446 176.117 0.310 0.000 1.001 3 I CA -0.691 60.706 61.300 0.162 0.000 1.193 3 I CB 1.705 39.612 38.000 -0.155 0.000 1.345 3 I HN 0.575 nan 8.210 nan 0.000 0.461 4 A N 6.985 129.969 122.820 0.275 0.000 2.290 4 A HA 0.696 5.016 4.320 0.000 0.000 0.310 4 A C -0.878 176.852 177.584 0.244 0.000 1.202 4 A CA -0.449 51.777 52.037 0.315 0.000 0.837 4 A CB 1.009 20.115 19.000 0.176 0.000 1.139 4 A HN 0.619 nan 8.150 nan 0.000 0.509 5 L N 3.702 125.083 121.223 0.264 0.000 2.296 5 L HA 0.739 5.079 4.340 0.000 0.000 0.286 5 L C -0.899 176.063 176.870 0.153 0.000 1.023 5 L CA -0.166 54.783 54.840 0.183 0.000 0.812 5 L CB 0.722 42.867 42.059 0.143 0.000 1.223 5 L HN 0.568 nan 8.230 nan 0.000 0.421 6 I N 6.309 126.942 120.570 0.104 0.000 2.499 6 I HA 0.459 4.629 4.170 0.000 0.000 0.288 6 I C -1.047 175.101 176.117 0.053 0.000 1.048 6 I CA -0.555 60.779 61.300 0.056 0.000 1.062 6 I CB 1.903 39.915 38.000 0.021 0.000 1.238 6 I HN 0.350 nan 8.210 nan 0.000 0.426 7 I N 5.094 125.664 120.570 -0.001 0.000 2.498 7 I HA 0.327 4.497 4.170 0.000 0.000 0.290 7 I C -0.032 176.079 176.117 -0.010 0.000 1.032 7 I CA -0.658 60.642 61.300 0.001 0.000 1.073 7 I CB 1.894 39.850 38.000 -0.073 0.000 1.251 7 I HN 0.612 nan 8.210 nan 0.000 0.426 8 E N 4.486 124.706 120.200 0.034 0.000 2.330 8 E HA 0.220 4.570 4.350 0.000 0.000 0.256 8 E C 0.629 177.239 176.600 0.017 0.000 1.146 8 E CA -0.481 55.936 56.400 0.028 0.000 0.945 8 E CB 0.299 30.041 29.700 0.069 0.000 1.182 8 E HN 0.576 nan 8.360 nan 0.000 0.480 9 N N -0.157 118.553 118.700 0.016 0.000 2.309 9 N HA -0.227 4.513 4.740 0.000 0.000 0.182 9 N C 1.273 176.793 175.510 0.018 0.000 1.018 9 N CA 1.380 54.436 53.050 0.009 0.000 0.876 9 N CB -0.247 38.243 38.487 0.005 0.000 0.972 9 N HN 0.441 nan 8.380 nan 0.000 0.434 10 S N -1.277 114.443 115.700 0.034 0.000 2.453 10 S HA -0.043 4.427 4.470 0.000 0.000 0.231 10 S C 1.282 175.895 174.600 0.022 0.000 1.005 10 S CA 0.452 58.671 58.200 0.032 0.000 0.949 10 S CB -0.061 63.166 63.200 0.044 0.000 0.774 10 S HN 0.308 nan 8.310 nan 0.000 0.510 11 Q N -0.157 119.655 119.800 0.021 0.000 2.139 11 Q HA 0.505 4.845 4.340 0.000 0.000 0.219 11 Q C 1.678 177.655 176.000 -0.038 0.000 0.805 11 Q CA 0.534 56.334 55.803 -0.005 0.000 1.024 11 Q CB 0.268 29.024 28.738 0.031 0.000 1.163 11 Q HN 0.571 nan 8.270 nan 0.000 0.485 12 A N 1.423 124.231 122.820 -0.021 0.000 1.917 12 A HA -0.175 4.145 4.320 0.000 0.000 0.219 12 A C 2.227 179.799 177.584 -0.020 0.000 1.182 12 A CA 2.021 54.041 52.037 -0.029 0.000 0.633 12 A CB -0.491 18.500 19.000 -0.015 0.000 0.819 12 A HN 0.363 nan 8.150 nan 0.000 0.448 13 A N -0.577 122.239 122.820 -0.006 0.000 2.076 13 A HA -0.166 4.154 4.320 0.000 0.000 0.220 13 A C 1.975 179.560 177.584 0.002 0.000 1.160 13 A CA 1.765 53.809 52.037 0.011 0.000 0.653 13 A CB -0.356 18.657 19.000 0.021 0.000 0.801 13 A HN 0.589 nan 8.150 nan 0.000 0.455 14 K N -0.405 119.968 120.400 -0.044 0.000 2.393 14 K HA 0.022 4.342 4.320 0.000 0.000 0.193 14 K C 1.520 178.064 176.600 -0.094 0.000 1.026 14 K CA 0.211 56.453 56.287 -0.076 0.000 1.064 14 K CB -0.110 32.270 32.500 -0.200 0.000 0.833 14 K HN 0.550 nan 8.250 nan 0.000 0.521 15 N N 2.176 120.829 118.700 -0.077 0.000 2.091 15 N HA -0.239 4.501 4.740 0.000 0.000 0.193 15 N C 1.648 177.188 175.510 0.049 0.000 1.021 15 N CA 1.698 54.716 53.050 -0.054 0.000 0.862 15 N CB 0.065 38.526 38.487 -0.045 0.000 1.018 15 N HN 0.191 nan 8.380 nan 0.000 0.429 16 A N 0.849 123.717 122.820 0.080 0.000 1.877 16 A HA -0.064 4.256 4.320 0.000 0.000 0.216 16 A C 2.600 180.260 177.584 0.127 0.000 1.186 16 A CA 1.548 53.665 52.037 0.134 0.000 0.620 16 A CB -0.895 18.169 19.000 0.107 0.000 0.822 16 A HN 0.201 nan 8.150 nan 0.000 0.443 17 V N -0.310 119.664 119.914 0.099 0.000 2.343 17 V HA -0.229 3.891 4.120 0.000 0.000 0.247 17 V C 2.583 178.764 176.094 0.144 0.000 1.051 17 V CA 2.007 64.380 62.300 0.122 0.000 1.036 17 V CB -0.660 31.260 31.823 0.160 0.000 0.654 17 V HN 0.381 nan 8.190 nan 0.000 0.451 18 V N -0.420 119.555 119.914 0.101 0.000 2.307 18 V HA -0.288 3.832 4.120 0.000 0.000 0.245 18 V C 2.362 178.576 176.094 0.200 0.000 1.045 18 V CA 2.371 64.745 62.300 0.123 0.000 1.024 18 V CB -0.924 30.826 31.823 -0.121 0.000 0.651 18 V HN 0.695 nan 8.190 nan 0.000 0.449 19 H N -0.018 119.088 119.070 0.059 0.000 2.387 19 H HA -0.213 4.343 4.556 0.000 0.000 0.299 19 H C 2.456 177.822 175.328 0.064 0.000 1.090 19 H CA 1.911 57.992 56.048 0.056 0.000 1.332 19 H CB 0.306 30.102 29.762 0.057 0.000 1.386 19 H HN 0.583 nan 8.280 nan 0.000 0.516 20 E N 0.278 120.471 120.200 -0.012 0.000 2.072 20 E HA -0.139 4.211 4.350 0.000 0.000 0.191 20 E C 2.343 178.952 176.600 0.016 0.000 0.985 20 E CA 0.855 57.217 56.400 -0.065 0.000 0.801 20 E CB -0.098 29.606 29.700 0.005 0.000 0.750 20 E HN 0.529 nan 8.360 nan 0.000 0.452 21 A N 1.040 123.938 122.820 0.132 0.000 1.933 21 A HA -0.154 4.166 4.320 0.000 0.000 0.218 21 A C 2.104 179.872 177.584 0.307 0.000 1.175 21 A CA 1.202 53.382 52.037 0.239 0.000 0.628 21 A CB -0.559 18.642 19.000 0.337 0.000 0.814 21 A HN 0.377 nan 8.150 nan 0.000 0.444 22 L N 0.405 121.753 121.223 0.209 0.000 2.044 22 L HA -0.098 4.242 4.340 0.000 0.000 0.205 22 L C 2.786 179.615 176.870 -0.068 0.000 1.075 22 L CA 2.980 57.769 54.840 -0.085 0.000 0.747 22 L CB -1.098 40.838 42.059 -0.204 0.000 0.903 22 L HN 0.561 nan 8.230 nan 0.000 0.435 23 T N -5.074 109.418 114.554 -0.105 0.000 2.867 23 T HA -0.153 4.197 4.350 0.000 0.000 0.268 23 T C 1.770 176.438 174.700 -0.053 0.000 1.057 23 T CA 1.612 63.638 62.100 -0.125 0.000 1.136 23 T CB -1.112 67.606 68.868 -0.251 0.000 0.874 23 T HN 0.335 nan 8.240 nan 0.000 0.466 24 T N 1.524 116.068 114.554 -0.016 0.000 2.759 24 T HA -0.034 4.316 4.350 0.000 0.000 0.269 24 T C 2.018 176.752 174.700 0.057 0.000 1.042 24 T CA 1.295 63.406 62.100 0.019 0.000 1.140 24 T CB -0.430 68.463 68.868 0.042 0.000 0.864 24 T HN 0.281 nan 8.240 nan 0.000 0.455 25 V N 0.732 120.712 119.914 0.110 0.000 2.492 25 V HA 0.133 4.253 4.120 0.000 0.000 0.241 25 V C 2.725 178.903 176.094 0.141 0.000 1.041 25 V CA 1.246 63.642 62.300 0.160 0.000 1.057 25 V CB -0.776 31.225 31.823 0.297 0.000 0.711 25 V HN 0.466 nan 8.190 nan 0.000 0.468 26 A N -0.283 122.598 122.820 0.101 0.000 1.897 26 A HA -0.167 4.154 4.320 0.000 0.000 0.215 26 A C 2.095 179.707 177.584 0.047 0.000 1.181 26 A CA 1.551 53.645 52.037 0.096 0.000 0.620 26 A CB -0.419 18.512 19.000 -0.116 0.000 0.821 26 A HN 0.573 nan 8.150 nan 0.000 0.443 27 E N -0.357 119.837 120.200 -0.009 0.000 2.058 27 E HA -0.158 4.192 4.350 0.000 0.000 0.194 27 E C -0.729 175.838 176.600 -0.055 0.000 0.997 27 E CA 1.497 57.872 56.400 -0.042 0.000 0.801 27 E CB -0.861 28.806 29.700 -0.054 0.000 0.746 27 E HN 0.452 nan 8.360 nan 0.000 0.450 28 P HA -0.088 nan 4.420 nan 0.000 0.230 28 P C 0.887 178.153 177.300 -0.057 0.000 1.158 28 P CA 0.988 64.067 63.100 -0.034 0.000 0.769 28 P CB 0.076 31.772 31.700 -0.007 0.000 0.807 29 L N -2.530 118.641 121.223 -0.086 0.000 2.567 29 L HA 0.262 4.602 4.340 0.000 0.000 0.225 29 L C 1.425 178.062 176.870 -0.388 0.000 1.119 29 L CA 0.731 55.474 54.840 -0.161 0.000 0.871 29 L CB -0.483 41.547 42.059 -0.049 0.000 1.036 29 L HN 0.113 nan 8.230 nan 0.000 0.459 30 G N -0.967 107.637 108.800 -0.326 0.000 2.163 30 G HA2 -0.181 3.779 3.960 0.000 0.000 0.213 30 G HA3 -0.181 3.779 3.960 0.000 0.000 0.213 30 G C 0.110 174.825 174.900 -0.309 0.000 0.991 30 G CA -0.502 44.421 45.100 -0.296 0.000 0.653 30 G HN 0.332 nan 8.290 nan 0.000 0.518 31 H N -0.246 118.795 119.070 -0.050 0.000 2.517 31 H HA 0.745 5.301 4.556 0.000 0.000 0.346 31 H C -0.215 175.068 175.328 -0.075 0.000 1.222 31 H CA -0.211 55.795 56.048 -0.070 0.000 1.314 31 H CB 1.407 31.072 29.762 -0.162 0.000 1.609 31 H HN -0.011 nan 8.280 nan 0.000 0.571 32 K N 0.854 121.317 120.400 0.105 0.000 2.292 32 K HA 0.391 4.711 4.320 0.000 0.000 0.257 32 K C -1.053 175.531 176.600 -0.027 0.000 0.940 32 K CA -0.724 55.550 56.287 -0.022 0.000 0.811 32 K CB 1.829 34.338 32.500 0.015 0.000 1.120 32 K HN 0.249 nan 8.250 nan 0.000 0.428 33 V N 4.562 124.366 119.914 -0.184 0.000 2.417 33 V HA 0.499 4.619 4.120 0.000 0.000 0.291 33 V C -0.960 175.009 176.094 -0.208 0.000 1.024 33 V CA -0.793 61.472 62.300 -0.057 0.000 0.861 33 V CB 0.789 32.619 31.823 0.012 0.000 0.985 33 V HN 0.499 nan 8.190 nan 0.000 0.436 34 F N 3.141 123.138 119.950 0.080 0.000 2.375 34 F HA 0.437 4.964 4.527 0.000 0.000 0.361 34 F C 0.490 176.315 175.800 0.042 0.000 1.117 34 F CA -0.833 57.188 58.000 0.034 0.000 1.037 34 F CB 1.046 40.090 39.000 0.072 0.000 1.192 34 F HN 0.400 nan 8.300 nan 0.000 0.452 35 N N 2.891 121.602 118.700 0.018 0.000 2.439 35 N HA 0.058 4.798 4.740 0.000 0.000 0.243 35 N C 0.011 175.555 175.510 0.057 0.000 1.088 35 N CA -0.035 52.987 53.050 -0.045 0.000 0.940 35 N CB 0.146 38.365 38.487 -0.446 0.000 1.180 35 N HN 0.471 nan 8.380 nan 0.000 0.505 36 Y N 2.309 122.634 120.300 0.042 0.000 2.529 36 Y HA 0.225 4.775 4.550 0.000 0.000 0.290 36 Y C 1.756 177.522 175.900 -0.223 0.000 1.177 36 Y CA 0.726 58.851 58.100 0.042 0.000 1.305 36 Y CB -0.243 38.258 38.460 0.069 0.000 1.047 36 Y HN 0.716 nan 8.280 nan 0.000 0.522 40 T N -2.075 112.553 114.554 0.123 0.000 2.868 40 T HA 0.722 5.072 4.350 0.000 0.000 0.306 40 T C 0.736 175.464 174.700 0.046 0.000 1.224 40 T CA -0.237 61.911 62.100 0.079 0.000 1.012 40 T CB 1.905 70.826 68.868 0.088 0.000 1.221 40 T HN 0.254 nan 8.240 nan 0.000 0.499 41 A N 0.337 123.177 122.820 0.034 0.000 2.125 41 A HA 0.075 4.395 4.320 0.000 0.000 0.219 41 A C 1.537 179.137 177.584 0.027 0.000 1.156 41 A CA 1.383 53.435 52.037 0.024 0.000 0.671 41 A CB -0.789 18.224 19.000 0.022 0.000 0.794 41 A HN 0.851 nan 8.150 nan 0.000 0.459 42 E N 0.653 120.875 120.200 0.036 0.000 2.481 42 E HA 0.106 4.456 4.350 0.000 0.000 0.198 42 E C -0.684 175.941 176.600 0.041 0.000 1.027 42 E CA -0.236 56.184 56.400 0.034 0.000 0.900 42 E CB 0.067 29.787 29.700 0.033 0.000 0.993 42 E HN 0.425 nan 8.360 nan 0.000 0.482 43 D N 0.709 121.141 120.400 0.055 0.000 2.525 43 D HA -0.063 4.577 4.640 0.000 0.000 0.235 43 D C 1.044 177.371 176.300 0.045 0.000 1.137 43 D CA 0.141 54.183 54.000 0.070 0.000 0.868 43 D CB 1.031 41.883 40.800 0.087 0.000 1.180 43 D HN -0.210 nan 8.370 nan 0.000 0.465 44 K N 0.996 121.423 120.400 0.045 0.000 2.217 44 K HA 0.051 4.371 4.320 0.000 0.000 0.202 44 K C 1.054 177.667 176.600 0.022 0.000 1.051 44 K CA 0.880 57.183 56.287 0.028 0.000 0.952 44 K CB -0.010 32.506 32.500 0.026 0.000 0.736 44 K HN 0.561 nan 8.250 nan 0.000 0.453 45 A N 1.687 124.527 122.820 0.034 0.000 2.798 45 A HA 0.413 4.733 4.320 0.000 0.000 0.316 45 A C 0.197 177.784 177.584 0.005 0.000 1.506 45 A CA -0.214 51.834 52.037 0.019 0.000 1.162 45 A CB -0.126 18.898 19.000 0.041 0.000 1.138 45 A HN 0.199 nan 8.150 nan 0.000 0.532 46 S N 2.429 118.124 115.700 -0.008 0.000 2.537 46 S HA 0.614 5.084 4.470 0.000 0.000 0.275 46 S C -0.210 174.371 174.600 -0.033 0.000 1.272 46 S CA -0.385 57.805 58.200 -0.017 0.000 1.050 46 S CB 0.054 63.246 63.200 -0.015 0.000 0.961 46 S HN 0.545 nan 8.310 nan 0.000 0.496 47 L N 4.155 125.356 121.223 -0.036 0.000 2.325 47 L HA 0.538 4.878 4.340 0.000 0.000 0.278 47 L C 0.646 177.491 176.870 -0.041 0.000 1.023 47 L CA -0.826 53.987 54.840 -0.045 0.000 0.811 47 L CB 2.131 44.166 42.059 -0.041 0.000 1.249 47 L HN 0.746 nan 8.230 nan 0.000 0.431 48 T N -2.565 111.946 114.554 -0.072 0.000 2.952 48 T HA 0.249 4.599 4.350 0.000 0.000 0.286 48 T C 0.977 175.627 174.700 -0.083 0.000 1.024 48 T CA -0.552 61.486 62.100 -0.103 0.000 1.029 48 T CB 0.994 69.730 68.868 -0.219 0.000 1.094 48 T HN 0.555 nan 8.240 nan 0.000 0.515 49 Y N 1.183 121.468 120.300 -0.025 0.000 2.315 49 Y HA 0.176 4.726 4.550 0.000 0.000 0.288 49 Y C 0.721 176.599 175.900 -0.036 0.000 1.154 49 Y CA -0.036 58.049 58.100 -0.026 0.000 1.229 49 Y CB -1.453 36.992 38.460 -0.025 0.000 0.980 49 Y HN 0.351 nan 8.280 nan 0.000 0.540 53 G N 1.458 110.248 108.800 -0.016 0.000 2.404 53 G HA2 -0.148 3.812 3.960 0.000 0.000 0.215 53 G HA3 -0.148 3.812 3.960 0.000 0.000 0.215 53 G C 1.471 176.333 174.900 -0.064 0.000 1.174 53 G CA 1.204 46.285 45.100 -0.031 0.000 0.780 53 G HN 0.199 nan 8.290 nan 0.000 0.537 54 L N 0.194 121.373 121.223 -0.072 0.000 2.042 54 L HA 0.032 4.372 4.340 0.000 0.000 0.210 54 L C 2.514 179.322 176.870 -0.103 0.000 1.076 54 L CA 1.607 56.395 54.840 -0.087 0.000 0.749 54 L CB -0.660 41.344 42.059 -0.091 0.000 0.893 54 L HN 0.184 nan 8.230 nan 0.000 0.432 55 L N -0.057 121.098 121.223 -0.114 0.000 2.056 55 L HA -0.042 4.298 4.340 0.000 0.000 0.207 55 L C 2.562 179.342 176.870 -0.149 0.000 1.078 55 L CA 2.015 56.767 54.840 -0.145 0.000 0.749 55 L CB -1.194 40.777 42.059 -0.147 0.000 0.901 55 L HN 0.310 nan 8.230 nan 0.000 0.433 56 A N -0.580 122.167 122.820 -0.121 0.000 1.948 56 A HA -0.163 4.157 4.320 0.000 0.000 0.220 56 A C 2.336 179.861 177.584 -0.099 0.000 1.177 56 A CA 1.779 53.749 52.037 -0.113 0.000 0.636 56 A CB -1.575 17.372 19.000 -0.088 0.000 0.815 56 A HN 0.537 nan 8.150 nan 0.000 0.449 57 G N -0.146 108.599 108.800 -0.092 0.000 2.402 57 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 57 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 57 G C 1.531 176.398 174.900 -0.055 0.000 1.162 57 G CA 1.046 46.099 45.100 -0.079 0.000 0.777 57 G HN 0.487 nan 8.290 nan 0.000 0.539 58 I N 0.427 120.957 120.570 -0.067 0.000 2.127 58 I HA -0.175 3.995 4.170 0.000 0.000 0.241 58 I C 2.752 178.896 176.117 0.046 0.000 1.075 58 I CA 0.900 62.177 61.300 -0.037 0.000 1.334 58 I CB -0.238 37.679 38.000 -0.138 0.000 1.040 58 I HN 0.129 nan 8.210 nan 0.000 0.405 59 L N -0.047 121.166 121.223 -0.016 0.000 2.056 59 L HA -0.207 4.133 4.340 0.000 0.000 0.207 59 L C 2.517 179.395 176.870 0.013 0.000 1.078 59 L CA 1.352 56.203 54.840 0.017 0.000 0.749 59 L CB -0.512 41.463 42.059 -0.140 0.000 0.901 59 L HN 0.275 nan 8.230 nan 0.000 0.433 60 L N -0.531 120.681 121.223 -0.018 0.000 2.109 60 L HA -0.126 4.214 4.340 0.000 0.000 0.207 60 L C 2.350 179.225 176.870 0.009 0.000 1.086 60 L CA 0.839 55.673 54.840 -0.010 0.000 0.760 60 L CB -0.490 41.552 42.059 -0.028 0.000 0.910 60 L HN 0.321 nan 8.230 nan 0.000 0.437 61 N N -0.373 118.334 118.700 0.012 0.000 2.270 61 N HA -0.124 4.616 4.740 0.000 0.000 0.181 61 N C 1.993 177.526 175.510 0.038 0.000 1.016 61 N CA 1.625 54.688 53.050 0.020 0.000 0.870 61 N CB -0.005 38.487 38.487 0.008 0.000 0.979 61 N HN 0.344 nan 8.380 nan 0.000 0.431 62 S N -0.776 114.964 115.700 0.067 0.000 2.496 62 S HA 0.170 4.640 4.470 0.000 0.000 0.224 62 S C 1.510 176.104 174.600 -0.010 0.000 0.996 62 S CA 0.772 59.014 58.200 0.070 0.000 0.927 62 S CB 0.235 63.554 63.200 0.200 0.000 0.774 62 S HN 0.381 nan 8.310 nan 0.000 0.524 63 G N 0.796 109.589 108.800 -0.012 0.000 2.179 63 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 63 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 63 G C 0.961 175.799 174.900 -0.104 0.000 0.977 63 G CA 0.159 45.233 45.100 -0.043 0.000 0.641 63 G HN 1.239 nan 8.290 nan 0.000 0.533 64 A N -0.705 122.031 122.820 -0.140 0.000 2.067 64 A HA 0.622 4.942 4.320 0.000 0.000 0.219 64 A C 1.475 178.916 177.584 -0.239 0.000 1.158 64 A CA 2.137 54.025 52.037 -0.250 0.000 0.661 64 A CB -0.112 18.721 19.000 -0.278 0.000 0.801 64 A HN 2.267 nan 8.150 nan 0.000 0.452 65 A N -1.242 121.503 122.820 -0.126 0.000 2.515 65 A HA 0.568 4.888 4.320 0.000 0.000 0.298 65 A C -0.398 177.184 177.584 -0.003 0.000 1.059 65 A CA -0.362 51.624 52.037 -0.086 0.000 0.698 65 A CB 0.865 19.834 19.000 -0.053 0.000 1.289 65 A HN 0.039 nan 8.150 nan 0.000 0.404 66 D N -0.097 120.337 120.400 0.056 0.000 2.327 66 D HA 0.201 4.841 4.640 0.000 0.000 0.205 66 D C -0.723 175.704 176.300 0.212 0.000 0.989 66 D CA 1.449 55.517 54.000 0.113 0.000 0.873 66 D CB 0.443 41.317 40.800 0.124 0.000 0.955 66 D HN 0.360 nan 8.370 nan 0.000 0.515 67 F N 0.481 120.459 119.950 0.047 0.000 2.628 67 F HA 0.321 4.848 4.527 0.000 0.000 0.309 67 F C -1.478 174.377 175.800 0.091 0.000 1.108 67 F CA -0.876 57.184 58.000 0.101 0.000 0.971 67 F CB 1.730 40.815 39.000 0.141 0.000 1.279 67 F HN -0.434 nan 8.300 nan 0.000 0.441 68 V N 5.433 125.258 119.914 -0.149 0.000 2.495 68 V HA 0.575 4.696 4.120 0.000 0.000 0.298 68 V C -0.961 175.198 176.094 0.108 0.000 1.031 68 V CA -0.860 61.445 62.300 0.009 0.000 0.871 68 V CB 1.767 33.544 31.823 -0.076 0.000 0.988 68 V HN 0.546 nan 8.190 nan 0.000 0.432 69 V N 4.264 124.331 119.914 0.256 0.000 2.384 69 V HA 0.681 4.801 4.120 0.000 0.000 0.287 69 V C 0.206 176.439 176.094 0.232 0.000 1.020 69 V CA 0.155 62.644 62.300 0.316 0.000 0.850 69 V CB 1.539 33.582 31.823 0.367 0.000 0.987 69 V HN 1.048 nan 8.190 nan 0.000 0.436 70 T N 2.827 117.510 114.554 0.214 0.000 2.572 70 T HA 0.933 5.283 4.350 0.000 0.000 0.274 70 T C -0.256 174.591 174.700 0.245 0.000 0.949 70 T CA 0.199 62.423 62.100 0.207 0.000 1.126 70 T CB 1.757 70.686 68.868 0.101 0.000 1.478 70 T HN 1.373 nan 8.240 nan 0.000 0.492 74 T N -1.532 112.946 114.554 -0.127 0.000 2.969 74 T HA 0.512 4.862 4.350 0.000 0.000 0.250 74 T C 1.397 175.992 174.700 -0.174 0.000 1.021 74 T CA 1.337 63.358 62.100 -0.131 0.000 1.003 74 T CB 1.277 70.077 68.868 -0.114 0.000 1.040 74 T HN 2.038 nan 8.240 nan 0.000 0.492 81 A N 0.587 123.437 122.820 0.051 0.000 1.930 81 A HA 0.106 4.426 4.320 0.000 0.000 0.217 81 A C 2.262 179.839 177.584 -0.011 0.000 1.175 81 A CA 1.996 54.061 52.037 0.047 0.000 0.627 81 A CB -0.430 18.636 19.000 0.111 0.000 0.815 81 A HN 0.411 nan 8.150 nan 0.000 0.443 82 A N 0.158 122.964 122.820 -0.024 0.000 1.898 82 A HA -0.136 4.184 4.320 0.000 0.000 0.216 82 A C 1.853 179.381 177.584 -0.094 0.000 1.181 82 A CA 1.453 53.454 52.037 -0.060 0.000 0.620 82 A CB -0.509 18.456 19.000 -0.059 0.000 0.819 82 A HN 0.531 nan 8.150 nan 0.000 0.442 83 N N 0.367 119.018 118.700 -0.081 0.000 2.512 83 N HA 0.075 4.815 4.740 0.000 0.000 0.183 83 N C 0.947 176.390 175.510 -0.113 0.000 1.073 83 N CA 0.752 53.735 53.050 -0.111 0.000 0.911 83 N CB -0.336 38.113 38.487 -0.064 0.000 0.964 83 N HN 0.523 nan 8.380 nan 0.000 0.447 87 G N -0.416 108.274 108.800 -0.182 0.000 2.175 87 G HA2 -0.179 3.781 3.960 0.000 0.000 0.265 87 G HA3 -0.179 3.781 3.960 0.000 0.000 0.265 87 G C -0.128 174.655 174.900 -0.194 0.000 0.979 87 G CA 0.394 45.441 45.100 -0.089 0.000 0.663 87 G HN 0.693 nan 8.290 nan 0.000 0.533 88 V N 0.390 120.027 119.914 -0.463 0.000 2.417 88 V HA 0.716 4.837 4.120 0.000 0.000 0.291 88 V C -0.408 175.225 176.094 -0.768 0.000 1.024 88 V CA -0.659 61.398 62.300 -0.406 0.000 0.861 88 V CB 1.371 33.049 31.823 -0.240 0.000 0.985 88 V HN 0.210 nan 8.190 nan 0.000 0.436 89 F N 3.501 123.451 119.950 0.001 0.000 2.443 89 F HA 0.412 4.939 4.527 0.000 0.000 0.369 89 F C 0.146 176.007 175.800 0.102 0.000 1.090 89 F CA -0.383 57.646 58.000 0.047 0.000 1.129 89 F CB 1.268 40.294 39.000 0.043 0.000 1.367 89 F HN 0.459 nan 8.300 nan 0.000 0.465 90 C N 3.151 122.531 119.300 0.134 0.000 2.255 90 C HA 0.824 5.284 4.460 0.000 0.000 0.326 90 C C 0.880 175.875 174.990 0.009 0.000 1.258 90 C CA -0.275 58.773 59.018 0.051 0.000 1.676 90 C CB -0.785 26.931 27.740 -0.041 0.000 2.314 90 C HN 0.957 nan 8.230 nan 0.000 0.509 91 G N 4.706 113.377 108.800 -0.215 0.000 2.448 91 G HA2 0.512 4.472 3.960 0.000 0.000 0.285 91 G HA3 0.512 4.472 3.960 0.000 0.000 0.285 91 G C -1.009 173.686 174.900 -0.342 0.000 1.176 91 G CA -0.474 44.343 45.100 -0.472 0.000 0.852 91 G HN 0.798 nan 8.290 nan 0.000 0.530 92 L N 2.419 123.504 121.223 -0.230 0.000 2.264 92 L HA 0.564 4.904 4.340 0.000 0.000 0.287 92 L C -0.447 176.318 176.870 -0.176 0.000 1.039 92 L CA -0.423 54.315 54.840 -0.170 0.000 0.829 92 L CB 1.330 43.322 42.059 -0.111 0.000 1.211 92 L HN 0.195 nan 8.230 nan 0.000 0.427 93 V N 6.523 126.330 119.914 -0.178 0.000 2.495 93 V HA 0.415 4.535 4.120 0.000 0.000 0.298 93 V C 0.533 176.577 176.094 -0.084 0.000 1.031 93 V CA -0.481 61.739 62.300 -0.134 0.000 0.871 93 V CB 1.727 33.457 31.823 -0.155 0.000 0.988 93 V HN 0.678 nan 8.190 nan 0.000 0.432 94 I N 2.097 122.633 120.570 -0.057 0.000 3.345 94 I HA 0.217 4.387 4.170 0.000 0.000 0.258 94 I C 0.647 176.746 176.117 -0.030 0.000 1.134 94 I CA 0.646 61.922 61.300 -0.040 0.000 1.457 94 I CB -0.094 37.886 38.000 -0.033 0.000 1.425 94 I HN 0.819 nan 8.210 nan 0.000 0.461 95 D N 0.782 121.166 120.400 -0.026 0.000 2.506 95 D HA 0.303 4.943 4.640 0.000 0.000 0.254 95 D C -2.394 173.895 176.300 -0.019 0.000 1.089 95 D CA -1.863 52.123 54.000 -0.025 0.000 1.050 95 D CB 0.795 41.583 40.800 -0.020 0.000 1.221 95 D HN -0.204 nan 8.370 nan 0.000 0.589 96 P HA -0.028 nan 4.420 nan 0.000 0.219 96 P C 0.971 178.290 177.300 0.032 0.000 1.150 96 P CA 1.412 64.508 63.100 -0.007 0.000 0.814 96 P CB 0.123 31.807 31.700 -0.027 0.000 0.787 97 T N -0.818 113.743 114.554 0.012 0.000 2.857 97 T HA -0.105 4.245 4.350 0.000 0.000 0.266 97 T C 1.274 176.022 174.700 0.080 0.000 1.048 97 T CA 1.257 63.377 62.100 0.034 0.000 1.139 97 T CB -0.874 67.980 68.868 -0.023 0.000 0.874 97 T HN 0.132 nan 8.240 nan 0.000 0.455 98 D N 1.636 122.064 120.400 0.047 0.000 2.123 98 D HA -0.063 4.577 4.640 0.000 0.000 0.196 98 D C 2.342 178.697 176.300 0.092 0.000 0.992 98 D CA 1.310 55.342 54.000 0.053 0.000 0.833 98 D CB -0.350 40.456 40.800 0.011 0.000 0.954 98 D HN 0.422 nan 8.370 nan 0.000 0.455 99 A N 0.472 123.341 122.820 0.081 0.000 1.873 99 A HA -0.139 4.181 4.320 0.000 0.000 0.215 99 A C 2.106 179.779 177.584 0.148 0.000 1.186 99 A CA 0.897 52.994 52.037 0.100 0.000 0.616 99 A CB -0.967 18.056 19.000 0.038 0.000 0.823 99 A HN 0.230 nan 8.150 nan 0.000 0.442 100 F N 0.712 120.661 119.950 -0.002 0.000 2.102 100 F HA -0.146 4.381 4.527 0.000 0.000 0.298 100 F C 1.873 177.667 175.800 -0.010 0.000 1.105 100 F CA 1.808 59.792 58.000 -0.026 0.000 1.239 100 F CB -0.285 38.667 39.000 -0.080 0.000 0.991 100 F HN 0.134 nan 8.300 nan 0.000 0.474 101 L N -1.107 120.104 121.223 -0.020 0.000 2.093 101 L HA -0.182 4.158 4.340 0.000 0.000 0.208 101 L C 2.400 179.236 176.870 -0.057 0.000 1.085 101 L CA 1.220 55.999 54.840 -0.101 0.000 0.755 101 L CB -0.919 41.157 42.059 0.028 0.000 0.904 101 L HN 0.229 nan 8.230 nan 0.000 0.435 102 F N 1.096 120.993 119.950 -0.089 0.000 2.095 102 F HA -0.165 4.362 4.527 0.000 0.000 0.298 102 F C 2.187 177.944 175.800 -0.071 0.000 1.104 102 F CA 1.728 59.700 58.000 -0.047 0.000 1.232 102 F CB -0.617 38.386 39.000 0.004 0.000 0.987 102 F HN -0.025 nan 8.300 nan 0.000 0.475 103 G N -0.850 107.853 108.800 -0.162 0.000 2.421 103 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 103 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 103 G C 1.432 176.146 174.900 -0.309 0.000 1.143 103 G CA 0.470 45.416 45.100 -0.257 0.000 0.784 103 G HN 0.345 nan 8.290 nan 0.000 0.541 104 Q N -0.254 119.315 119.800 -0.385 0.000 2.250 104 Q HA 0.232 4.572 4.340 0.000 0.000 0.200 104 Q C 2.531 178.403 176.000 -0.213 0.000 0.941 104 Q CA 0.514 56.107 55.803 -0.350 0.000 0.872 104 Q CB 0.239 28.636 28.738 -0.570 0.000 0.965 104 Q HN 0.568 nan 8.270 nan 0.000 0.480 105 I N -0.257 120.196 120.570 -0.194 0.000 2.810 105 I HA -0.070 4.100 4.170 0.000 0.000 0.262 105 I C 0.975 176.992 176.117 -0.167 0.000 1.131 105 I CA 0.629 61.856 61.300 -0.121 0.000 1.453 105 I CB 0.113 38.085 38.000 -0.047 0.000 1.161 105 I HN 0.098 nan 8.210 nan 0.000 0.444 106 N N -0.189 118.352 118.700 -0.265 0.000 2.432 106 N HA -0.069 4.671 4.740 0.000 0.000 0.174 106 N C -0.064 175.181 175.510 -0.443 0.000 1.037 106 N CA 0.169 53.022 53.050 -0.328 0.000 0.892 106 N CB 0.278 38.567 38.487 -0.330 0.000 1.049 106 N HN 0.054 nan 8.380 nan 0.000 0.442 107 D N 0.486 120.562 120.400 -0.540 0.000 2.697 107 D HA -0.127 4.513 4.640 0.000 0.000 0.235 107 D C 0.246 176.331 176.300 -0.357 0.000 1.167 107 D CA 0.791 54.554 54.000 -0.395 0.000 0.656 107 D CB -1.204 39.464 40.800 -0.221 0.000 1.025 107 D HN 0.366 nan 8.370 nan 0.000 0.419 108 G N 0.667 109.081 108.800 -0.644 0.000 2.621 108 G HA2 0.317 4.277 3.960 0.000 0.000 0.271 108 G HA3 0.317 4.277 3.960 0.000 0.000 0.271 108 G C 0.984 175.974 174.900 0.150 0.000 1.236 108 G CA -0.012 45.017 45.100 -0.119 0.000 0.958 108 G HN 0.410 nan 8.290 nan 0.000 0.512 109 N N -1.489 117.292 118.700 0.135 0.000 2.200 109 N HA 0.459 5.199 4.740 0.000 0.000 0.224 109 N C -0.148 174.940 175.510 -0.702 0.000 1.179 109 N CA 0.209 53.185 53.050 -0.123 0.000 0.877 109 N CB 0.986 39.494 38.487 0.036 0.000 1.072 109 N HN 0.694 nan 8.380 nan 0.000 0.519 110 A N 0.426 122.918 122.820 -0.547 0.000 2.589 110 A HA 0.702 5.022 4.320 0.000 0.000 0.296 110 A C -1.373 176.072 177.584 -0.233 0.000 1.062 110 A CA -0.990 50.715 52.037 -0.552 0.000 0.686 110 A CB 0.996 19.853 19.000 -0.237 0.000 1.282 110 A HN 0.348 nan 8.150 nan 0.000 0.404 111 I N -1.250 119.259 120.570 -0.101 0.000 2.730 111 I HA 0.884 5.054 4.170 0.000 0.000 0.298 111 I C -0.332 175.780 176.117 -0.009 0.000 1.089 111 I CA -0.558 60.701 61.300 -0.068 0.000 1.041 111 I CB 2.121 40.149 38.000 0.047 0.000 1.235 111 I HN 0.559 nan 8.210 nan 0.000 0.423 115 Y N -0.612 119.595 120.300 -0.155 0.000 2.481 115 Y HA 0.272 4.822 4.550 0.000 0.000 0.247 115 Y C 1.924 177.552 175.900 -0.454 0.000 1.151 115 Y CA 0.268 58.048 58.100 -0.535 0.000 1.238 115 Y CB 0.702 38.846 38.460 -0.528 0.000 1.179 115 Y HN 0.233 nan 8.280 nan 0.000 0.524 116 S N -1.011 114.666 115.700 -0.038 0.000 2.979 116 S HA 0.074 4.545 4.470 0.000 0.000 0.243 116 S C 0.616 175.277 174.600 0.103 0.000 1.036 116 S CA -0.409 57.819 58.200 0.046 0.000 0.846 116 S CB 0.328 63.538 63.200 0.016 0.000 0.806 116 S HN 0.097 nan 8.310 nan 0.000 0.568 117 K N 1.711 122.141 120.400 0.049 0.000 2.402 117 K HA 0.293 4.613 4.320 0.000 0.000 0.285 117 K C 0.767 177.418 176.600 0.084 0.000 1.054 117 K CA 0.893 57.206 56.287 0.044 0.000 1.001 117 K CB -0.142 32.357 32.500 -0.001 0.000 0.946 117 K HN 0.445 nan 8.250 nan 0.000 0.473 118 G N 4.049 112.900 108.800 0.084 0.000 2.162 118 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 118 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 118 G C -0.227 174.754 174.900 0.136 0.000 0.976 118 G CA 0.082 45.229 45.100 0.079 0.000 0.655 118 G HN 0.632 nan 8.290 nan 0.000 0.533 119 F N 2.257 122.227 119.950 0.032 0.000 2.329 119 F HA 0.594 5.121 4.527 0.000 0.000 0.362 119 F C 0.948 176.793 175.800 0.074 0.000 1.113 119 F CA 0.325 58.366 58.000 0.068 0.000 1.212 119 F CB 0.250 39.311 39.000 0.103 0.000 1.509 119 F HN 0.233 nan 8.300 nan 0.000 0.546 120 G N 2.480 111.266 108.800 -0.024 0.000 3.211 120 G HA2 0.138 4.098 3.960 0.000 0.000 0.167 120 G HA3 0.138 4.098 3.960 0.000 0.000 0.167 120 G C -1.216 173.718 174.900 0.057 0.000 1.212 120 G CA -0.689 44.430 45.100 0.032 0.000 0.928 120 G HN 0.267 nan 8.290 nan 0.000 0.607 121 W N 0.670 121.921 121.300 -0.081 0.000 2.484 121 W HA 0.309 4.969 4.660 0.000 0.000 0.337 121 W C 1.303 177.744 176.519 -0.131 0.000 1.214 121 W CA 1.105 58.399 57.345 -0.085 0.000 1.296 121 W CB -0.642 28.787 29.460 -0.052 0.000 1.174 121 W HN 1.352 nan 8.180 nan 0.000 0.564 122 A N 1.944 124.800 122.820 0.060 0.000 3.153 122 A HA -0.231 4.089 4.320 0.000 0.000 0.265 122 A C 1.744 179.245 177.584 -0.139 0.000 1.212 122 A CA 1.773 53.786 52.037 -0.039 0.000 1.018 122 A CB -1.964 17.044 19.000 0.013 0.000 1.130 122 A HN 1.346 nan 8.150 nan 0.000 0.873 123 A N 0.272 122.912 122.820 -0.300 0.000 2.019 123 A HA -0.043 4.277 4.320 0.000 0.000 0.219 123 A C 1.824 179.147 177.584 -0.435 0.000 1.164 123 A CA 1.942 53.642 52.037 -0.563 0.000 0.644 123 A CB -0.418 17.755 19.000 -1.379 0.000 0.805 123 A HN 1.220 nan 8.150 nan 0.000 0.449 124 E N 0.664 120.692 120.200 -0.288 0.000 2.347 124 E HA -0.103 4.247 4.350 0.000 0.000 0.196 124 E C 1.669 178.250 176.600 -0.032 0.000 1.008 124 E CA 0.899 57.268 56.400 -0.052 0.000 0.852 124 E CB -0.519 29.198 29.700 0.030 0.000 0.783 124 E HN 0.650 nan 8.360 nan 0.000 0.505 125 L N 0.574 121.755 121.223 -0.070 0.000 2.162 125 L HA -0.001 4.339 4.340 0.000 0.000 0.205 125 L C 2.507 179.339 176.870 -0.064 0.000 1.086 125 L CA 1.102 55.913 54.840 -0.048 0.000 0.778 125 L CB -0.567 41.464 42.059 -0.046 0.000 0.928 125 L HN 0.147 nan 8.230 nan 0.000 0.446 126 N N 0.803 119.452 118.700 -0.085 0.000 2.166 126 N HA -0.174 4.566 4.740 0.000 0.000 0.186 126 N C 1.876 177.303 175.510 -0.138 0.000 1.019 126 N CA 1.270 54.267 53.050 -0.089 0.000 0.856 126 N CB -0.105 38.334 38.487 -0.080 0.000 0.993 126 N HN 0.195 nan 8.380 nan 0.000 0.426 127 L N 0.193 121.327 121.223 -0.148 0.000 2.012 127 L HA -0.209 4.131 4.340 0.000 0.000 0.210 127 L C 2.490 179.006 176.870 -0.590 0.000 1.073 127 L CA 1.367 55.994 54.840 -0.356 0.000 0.748 127 L CB -0.610 41.372 42.059 -0.127 0.000 0.891 127 L HN 0.368 nan 8.230 nan 0.000 0.431 128 Q N -0.206 119.477 119.800 -0.195 0.000 2.096 128 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 128 Q C 1.841 177.821 176.000 -0.032 0.000 0.982 128 Q CA 1.657 57.448 55.803 -0.019 0.000 0.850 128 Q CB -0.219 28.555 28.738 0.061 0.000 0.901 128 Q HN 0.523 nan 8.270 nan 0.000 0.422 129 D N 0.102 120.459 120.400 -0.071 0.000 2.117 129 D HA -0.123 4.517 4.640 0.000 0.000 0.197 129 D C 2.014 178.280 176.300 -0.057 0.000 0.987 129 D CA 0.870 54.843 54.000 -0.044 0.000 0.829 129 D CB -0.186 40.584 40.800 -0.050 0.000 0.961 129 D HN 0.043 nan 8.370 nan 0.000 0.460 130 V N 0.761 120.590 119.914 -0.142 0.000 2.307 130 V HA -0.256 3.864 4.120 0.000 0.000 0.245 130 V C 2.121 178.169 176.094 -0.077 0.000 1.045 130 V CA 1.354 63.573 62.300 -0.135 0.000 1.024 130 V CB -0.648 31.052 31.823 -0.205 0.000 0.651 130 V HN 0.144 nan 8.190 nan 0.000 0.449 131 Y N 0.601 120.905 120.300 0.007 0.000 2.274 131 Y HA -0.147 4.403 4.550 0.000 0.000 0.290 131 Y C 2.593 178.479 175.900 -0.022 0.000 1.145 131 Y CA 0.879 58.972 58.100 -0.013 0.000 1.203 131 Y CB -0.809 37.814 38.460 0.272 0.000 0.984 131 Y HN 0.187 nan 8.280 nan 0.000 0.533 132 R N -0.038 120.562 120.500 0.168 0.000 2.115 132 R HA -0.099 4.241 4.340 0.000 0.000 0.230 132 R C 2.007 178.353 176.300 0.077 0.000 1.111 132 R CA 0.911 57.093 56.100 0.136 0.000 0.976 132 R CB -0.017 30.342 30.300 0.098 0.000 0.870 132 R HN 0.131 nan 8.270 nan 0.000 0.445 133 K N 0.547 120.968 120.400 0.035 0.000 2.217 133 K HA -0.016 4.304 4.320 0.000 0.000 0.202 133 K C 1.980 178.580 176.600 0.000 0.000 1.051 133 K CA 0.857 57.188 56.287 0.074 0.000 0.952 133 K CB 0.058 32.624 32.500 0.110 0.000 0.736 133 K HN 0.243 nan 8.250 nan 0.000 0.453 134 L N -1.019 120.079 121.223 -0.208 0.000 2.202 134 L HA 0.036 4.376 4.340 0.000 0.000 0.205 134 L C 1.204 177.781 176.870 -0.489 0.000 1.083 134 L CA 0.686 55.228 54.840 -0.497 0.000 0.790 134 L CB -0.046 41.376 42.059 -1.062 0.000 0.942 134 L HN -0.021 nan 8.230 nan 0.000 0.452 135 F N -1.508 118.444 119.950 0.003 0.000 2.678 135 F HA 0.239 4.766 4.527 0.000 0.000 0.305 135 F C 0.326 176.222 175.800 0.160 0.000 1.090 135 F CA -0.837 57.158 58.000 -0.008 0.000 1.272 135 F CB 0.040 39.006 39.000 -0.057 0.000 1.060 135 F HN -0.121 nan 8.300 nan 0.000 0.576 136 D N 0.229 120.766 120.400 0.228 0.000 2.408 136 D HA 0.513 5.153 4.640 0.000 0.000 0.243 136 D C 0.269 176.652 176.300 0.138 0.000 1.075 136 D CA 0.544 54.656 54.000 0.186 0.000 0.832 136 D CB 1.356 42.246 40.800 0.150 0.000 1.162 136 D HN 0.332 nan 8.370 nan 0.000 0.515 137 G N 2.795 111.672 108.800 0.127 0.000 2.655 137 G HA2 -0.128 3.832 3.960 0.000 0.000 0.680 137 G HA3 -0.128 3.832 3.960 0.000 0.000 0.680 137 G C -0.565 174.387 174.900 0.087 0.000 1.302 137 G CA -0.879 44.282 45.100 0.102 0.000 0.872 137 G HN 0.512 nan 8.290 nan 0.000 0.540 138 E N 0.253 120.493 120.200 0.068 0.000 2.360 138 E HA 0.351 4.701 4.350 0.000 0.000 0.269 138 E C 0.790 177.398 176.600 0.013 0.000 1.022 138 E CA -0.010 56.416 56.400 0.044 0.000 0.887 138 E CB 0.583 30.305 29.700 0.036 0.000 0.990 138 E HN 0.431 nan 8.360 nan 0.000 0.426 139 R N 0.490 120.988 120.500 -0.004 0.000 2.598 139 R HA 0.401 4.741 4.340 0.000 0.000 0.279 139 R C 0.359 176.617 176.300 -0.069 0.000 0.984 139 R CA 0.023 56.090 56.100 -0.054 0.000 0.999 139 R CB 1.458 31.732 30.300 -0.044 0.000 1.114 139 R HN 0.779 nan 8.270 nan 0.000 0.493 140 G N 1.743 110.473 108.800 -0.118 0.000 2.256 140 G HA2 -0.224 3.736 3.960 0.000 0.000 0.272 140 G HA3 -0.224 3.736 3.960 0.000 0.000 0.272 140 G C 0.214 175.069 174.900 -0.075 0.000 1.076 140 G CA -0.143 44.890 45.100 -0.113 0.000 0.882 140 G HN 0.533 nan 8.290 nan 0.000 0.497 141 L N -0.015 121.168 121.223 -0.066 0.000 2.640 141 L HA 0.462 4.802 4.340 0.000 0.000 0.230 141 L C 1.590 178.455 176.870 -0.009 0.000 1.123 141 L CA 0.230 55.056 54.840 -0.023 0.000 0.900 141 L CB -0.200 41.863 42.059 0.006 0.000 1.146 141 L HN 1.145 nan 8.230 nan 0.000 0.484 142 G N 0.385 109.167 108.800 -0.029 0.000 2.757 142 G HA2 -0.270 3.690 3.960 0.000 0.000 0.686 142 G HA3 -0.270 3.690 3.960 0.000 0.000 0.686 142 G C -1.281 173.685 174.900 0.109 0.000 1.452 142 G CA -0.492 44.614 45.100 0.009 0.000 0.922 142 G HN 0.149 nan 8.290 nan 0.000 0.588 143 Y N 1.807 122.097 120.300 -0.016 0.000 2.337 143 Y HA 0.495 5.045 4.550 0.000 0.000 0.318 143 Y C -2.376 173.545 175.900 0.034 0.000 1.258 143 Y CA -1.211 56.914 58.100 0.041 0.000 1.132 143 Y CB 1.772 40.303 38.460 0.118 0.000 1.307 143 Y HN 0.706 nan 8.280 nan 0.000 0.428 144 P HA 0.224 nan 4.420 nan 0.000 0.268 144 P C 0.459 177.575 177.300 -0.307 0.000 1.204 144 P CA -0.013 62.624 63.100 -0.772 0.000 0.768 144 P CB 1.153 32.561 31.700 -0.486 0.000 0.842 145 R N 1.987 122.336 120.500 -0.252 0.000 2.226 145 R HA -0.199 4.141 4.340 0.000 0.000 0.246 145 R C 2.179 178.433 176.300 -0.075 0.000 1.161 145 R CA 2.060 58.110 56.100 -0.083 0.000 0.997 145 R CB -0.535 29.747 30.300 -0.031 0.000 0.870 145 R HN 0.725 nan 8.270 nan 0.000 0.465 146 E N 1.082 121.219 120.200 -0.106 0.000 2.401 146 E HA -0.155 4.195 4.350 0.000 0.000 0.199 146 E C 1.284 177.851 176.600 -0.055 0.000 1.023 146 E CA 1.010 57.367 56.400 -0.073 0.000 0.859 146 E CB -0.376 29.277 29.700 -0.079 0.000 0.780 146 E HN 0.475 nan 8.360 nan 0.000 0.523 147 R N -1.068 119.397 120.500 -0.058 0.000 2.652 147 R HA 0.551 4.891 4.340 0.000 0.000 0.372 147 R C 1.949 178.232 176.300 -0.029 0.000 1.104 147 R CA 0.375 56.453 56.100 -0.037 0.000 1.072 147 R CB 0.581 30.863 30.300 -0.031 0.000 1.367 147 R HN 0.315 nan 8.270 nan 0.000 0.577 148 A N 1.879 124.681 122.820 -0.030 0.000 1.830 148 A HA -0.200 4.120 4.320 0.000 0.000 0.214 148 A C 1.852 179.421 177.584 -0.025 0.000 1.218 148 A CA 1.167 53.190 52.037 -0.024 0.000 0.628 148 A CB -0.277 18.711 19.000 -0.019 0.000 0.860 148 A HN 0.157 nan 8.150 nan 0.000 0.454 149 E N 0.080 120.267 120.200 -0.023 0.000 2.171 149 E HA -0.140 4.210 4.350 0.000 0.000 0.197 149 E C 1.115 177.699 176.600 -0.025 0.000 0.997 149 E CA 0.454 56.841 56.400 -0.023 0.000 0.810 149 E CB -0.516 29.173 29.700 -0.019 0.000 0.738 149 E HN 0.642 nan 8.360 nan 0.000 0.467 153 K N 1.037 121.411 120.400 -0.044 0.000 2.057 153 K HA 0.046 4.366 4.320 0.000 0.000 0.207 153 K C 1.538 178.111 176.600 -0.045 0.000 1.049 153 K CA 1.657 57.921 56.287 -0.039 0.000 0.931 153 K CB -0.670 31.813 32.500 -0.028 0.000 0.714 153 K HN 0.307 nan 8.250 nan 0.000 0.440 154 N N 0.623 119.296 118.700 -0.046 0.000 2.166 154 N HA -0.072 4.668 4.740 0.000 0.000 0.186 154 N C 1.869 177.335 175.510 -0.073 0.000 1.019 154 N CA 1.228 54.250 53.050 -0.047 0.000 0.856 154 N CB -0.242 38.222 38.487 -0.038 0.000 0.993 154 N HN 0.328 nan 8.380 nan 0.000 0.426 155 R N 0.006 120.446 120.500 -0.101 0.000 2.105 155 R HA -0.057 4.283 4.340 0.000 0.000 0.239 155 R C 2.237 178.439 176.300 -0.162 0.000 1.135 155 R CA 1.317 57.319 56.100 -0.163 0.000 0.967 155 R CB -0.534 29.655 30.300 -0.184 0.000 0.861 155 R HN 0.244 nan 8.270 nan 0.000 0.442 156 G N 1.225 109.962 108.800 -0.106 0.000 2.394 156 G HA2 -0.165 3.795 3.960 0.000 0.000 0.215 156 G HA3 -0.165 3.795 3.960 0.000 0.000 0.215 156 G C 1.386 176.252 174.900 -0.056 0.000 1.165 156 G CA 0.180 45.233 45.100 -0.080 0.000 0.784 156 G HN 0.053 nan 8.290 nan 0.000 0.535 157 I N 0.727 121.269 120.570 -0.046 0.000 2.315 157 I HA -0.060 4.110 4.170 0.000 0.000 0.248 157 I C 2.583 178.691 176.117 -0.014 0.000 1.117 157 I CA 0.688 61.974 61.300 -0.023 0.000 1.404 157 I CB -0.960 37.029 38.000 -0.019 0.000 1.071 157 I HN 0.167 nan 8.210 nan 0.000 0.419 158 L N 1.290 122.492 121.223 -0.036 0.000 2.056 158 L HA -0.131 4.209 4.340 0.000 0.000 0.207 158 L C 2.625 179.519 176.870 0.040 0.000 1.078 158 L CA 1.710 56.547 54.840 -0.005 0.000 0.749 158 L CB -0.696 41.337 42.059 -0.044 0.000 0.901 158 L HN 0.083 nan 8.230 nan 0.000 0.433 159 R N -0.317 120.160 120.500 -0.038 0.000 2.096 159 R HA -0.146 4.194 4.340 0.000 0.000 0.235 159 R C 2.147 178.505 176.300 0.096 0.000 1.127 159 R CA 1.684 57.824 56.100 0.066 0.000 0.968 159 R CB -0.354 29.929 30.300 -0.029 0.000 0.861 159 R HN 0.555 nan 8.270 nan 0.000 0.440 160 E N 0.611 120.837 120.200 0.042 0.000 2.077 160 E HA -0.200 4.150 4.350 0.000 0.000 0.193 160 E C 1.969 178.596 176.600 0.046 0.000 0.989 160 E CA 0.924 57.346 56.400 0.037 0.000 0.800 160 E CB -0.096 29.614 29.700 0.017 0.000 0.746 160 E HN 0.115 nan 8.360 nan 0.000 0.452 161 L N 1.675 122.929 121.223 0.051 0.000 2.017 161 L HA -0.185 4.155 4.340 0.000 0.000 0.208 161 L C 2.188 179.096 176.870 0.063 0.000 1.073 161 L CA 1.915 56.785 54.840 0.050 0.000 0.745 161 L CB -0.212 41.878 42.059 0.050 0.000 0.894 161 L HN -0.124 nan 8.230 nan 0.000 0.432 162 K N -0.954 119.509 120.400 0.105 0.000 2.155 162 K HA -0.159 4.161 4.320 0.000 0.000 0.203 162 K C 1.671 178.304 176.600 0.054 0.000 1.052 162 K CA 1.275 57.615 56.287 0.088 0.000 0.948 162 K CB -0.079 32.505 32.500 0.140 0.000 0.728 162 K HN 0.368 nan 8.250 nan 0.000 0.448 163 D N 0.354 120.796 120.400 0.068 0.000 2.178 163 D HA -0.139 4.502 4.640 0.000 0.000 0.201 163 D C 1.575 177.888 176.300 0.023 0.000 0.980 163 D CA 1.193 55.219 54.000 0.043 0.000 0.842 163 D CB 0.034 40.861 40.800 0.045 0.000 0.948 163 D HN 0.340 nan 8.370 nan 0.000 0.472 164 A N 0.377 123.212 122.820 0.024 0.000 1.930 164 A HA -0.070 4.250 4.320 0.000 0.000 0.215 164 A C 2.321 179.909 177.584 0.007 0.000 1.176 164 A CA 1.579 53.624 52.037 0.014 0.000 0.632 164 A CB -0.211 18.798 19.000 0.015 0.000 0.819 164 A HN 0.280 nan 8.150 nan 0.000 0.445 165 S N -1.459 114.246 115.700 0.008 0.000 2.406 165 S HA 0.023 4.493 4.470 0.000 0.000 0.224 165 S C 0.759 175.353 174.600 -0.011 0.000 1.030 165 S CA 0.398 58.597 58.200 -0.000 0.000 0.958 165 S CB -0.718 62.483 63.200 0.002 0.000 0.811 165 S HN 0.468 nan 8.310 nan 0.000 0.489 166 C N 2.869 122.160 119.300 -0.016 0.000 2.358 166 C HA 0.606 5.066 4.460 0.000 0.000 0.342 166 C C 0.774 175.748 174.990 -0.026 0.000 1.234 166 C CA -1.206 57.794 59.018 -0.030 0.000 1.969 166 C CB 0.572 28.282 27.740 -0.050 0.000 2.346 166 C HN 0.465 nan 8.230 nan 0.000 0.525 167 R N 2.075 122.556 120.500 -0.032 0.000 2.679 167 R HA 0.206 4.546 4.340 0.000 0.000 0.269 167 R C 0.585 176.863 176.300 -0.037 0.000 1.076 167 R CA -0.099 55.982 56.100 -0.032 0.000 1.160 167 R CB 0.524 30.801 30.300 -0.038 0.000 1.054 167 R HN 0.826 nan 8.270 nan 0.000 0.507 171 T N -0.342 114.136 114.554 -0.128 0.000 2.821 171 T HA -0.072 4.278 4.350 0.000 0.000 0.267 171 T C 1.743 176.366 174.700 -0.128 0.000 1.046 171 T CA 1.830 63.855 62.100 -0.126 0.000 1.139 171 T CB -0.196 68.625 68.868 -0.078 0.000 0.871 171 T HN 0.162 nan 8.240 nan 0.000 0.454 172 V N 1.642 121.491 119.914 -0.109 0.000 2.295 172 V HA -0.114 4.006 4.120 0.000 0.000 0.246 172 V C 2.478 178.504 176.094 -0.112 0.000 1.049 172 V CA 1.433 63.678 62.300 -0.093 0.000 1.024 172 V CB -0.688 31.090 31.823 -0.076 0.000 0.648 172 V HN 0.451 nan 8.190 nan 0.000 0.447 173 L N -0.408 120.723 121.223 -0.153 0.000 2.079 173 L HA -0.212 4.128 4.340 0.000 0.000 0.210 173 L C 2.506 179.239 176.870 -0.227 0.000 1.081 173 L CA 1.685 56.426 54.840 -0.165 0.000 0.752 173 L CB -0.603 41.339 42.059 -0.195 0.000 0.896 173 L HN 0.326 nan 8.230 nan 0.000 0.433 174 K N -0.736 119.442 120.400 -0.369 0.000 2.296 174 K HA -0.051 4.269 4.320 0.000 0.000 0.200 174 K C 1.800 178.355 176.600 -0.076 0.000 1.048 174 K CA 1.600 57.720 56.287 -0.278 0.000 0.966 174 K CB -0.009 32.307 32.500 -0.306 0.000 0.754 174 K HN 0.454 nan 8.250 nan 0.000 0.466 175 T N -2.433 112.076 114.554 -0.075 0.000 2.985 175 T HA 0.144 4.494 4.350 0.000 0.000 0.254 175 T C 0.778 175.460 174.700 -0.030 0.000 1.021 175 T CA -0.429 61.647 62.100 -0.041 0.000 0.957 175 T CB 0.118 68.958 68.868 -0.047 0.000 1.047 175 T HN -0.085 nan 8.240 nan 0.000 0.511 176 V N 2.499 122.393 119.914 -0.034 0.000 3.319 176 V HA 0.179 4.299 4.120 0.000 0.000 0.303 176 V C 0.255 176.338 176.094 -0.018 0.000 1.094 176 V CA -0.627 61.654 62.300 -0.031 0.000 1.106 176 V CB 0.999 32.798 31.823 -0.040 0.000 1.099 176 V HN 0.520 nan 8.190 nan 0.000 0.476 177 D N 3.054 123.438 120.400 -0.026 0.000 2.487 177 D HA -0.031 4.609 4.640 0.000 0.000 0.243 177 D C 0.712 177.000 176.300 -0.020 0.000 1.154 177 D CA 0.013 53.998 54.000 -0.025 0.000 0.876 177 D CB 1.224 42.002 40.800 -0.036 0.000 1.161 177 D HN 0.580 nan 8.370 nan 0.000 0.478 178 Q N 2.972 122.766 119.800 -0.009 0.000 2.230 178 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 178 Q C 1.059 177.042 176.000 -0.028 0.000 0.963 178 Q CA 0.885 56.686 55.803 -0.002 0.000 0.866 178 Q CB 0.128 28.874 28.738 0.013 0.000 0.931 178 Q HN 0.602 nan 8.270 nan 0.000 0.452 179 D N 0.597 120.977 120.400 -0.034 0.000 2.144 179 D HA -0.105 4.535 4.640 0.000 0.000 0.200 179 D C 1.977 178.243 176.300 -0.057 0.000 0.978 179 D CA 0.419 54.393 54.000 -0.044 0.000 0.833 179 D CB -0.005 40.771 40.800 -0.039 0.000 0.961 179 D HN 0.115 nan 8.370 nan 0.000 0.470 180 L N 0.533 121.721 121.223 -0.059 0.000 2.027 180 L HA -0.093 4.247 4.340 0.000 0.000 0.206 180 L C 2.087 178.905 176.870 -0.087 0.000 1.074 180 L CA 1.188 55.984 54.840 -0.075 0.000 0.745 180 L CB -0.586 41.429 42.059 -0.074 0.000 0.898 180 L HN -0.016 nan 8.230 nan 0.000 0.433 181 L N -0.259 120.919 121.223 -0.075 0.000 2.042 181 L HA -0.200 4.140 4.340 0.000 0.000 0.210 181 L C 2.669 179.462 176.870 -0.128 0.000 1.076 181 L CA 1.752 56.539 54.840 -0.089 0.000 0.749 181 L CB -0.700 41.337 42.059 -0.038 0.000 0.893 181 L HN 0.246 nan 8.230 nan 0.000 0.432 182 R N -0.784 119.653 120.500 -0.104 0.000 2.081 182 R HA -0.117 4.223 4.340 0.000 0.000 0.235 182 R C 2.230 178.448 176.300 -0.138 0.000 1.131 182 R CA 1.359 57.386 56.100 -0.120 0.000 0.960 182 R CB -0.585 29.665 30.300 -0.084 0.000 0.856 182 R HN 0.541 nan 8.270 nan 0.000 0.436 183 A N 0.928 123.681 122.820 -0.112 0.000 1.930 183 A HA -0.085 4.235 4.320 0.000 0.000 0.217 183 A C 2.311 179.816 177.584 -0.131 0.000 1.175 183 A CA 1.554 53.529 52.037 -0.103 0.000 0.627 183 A CB -0.538 18.413 19.000 -0.082 0.000 0.815 183 A HN 0.410 nan 8.150 nan 0.000 0.443 184 A N 0.381 123.106 122.820 -0.158 0.000 1.972 184 A HA -0.036 4.284 4.320 0.000 0.000 0.219 184 A C 1.866 179.293 177.584 -0.261 0.000 1.169 184 A CA 1.492 53.422 52.037 -0.177 0.000 0.635 184 A CB -0.660 18.235 19.000 -0.175 0.000 0.810 184 A HN 1.096 nan 8.150 nan 0.000 0.446 185 I N -4.956 115.373 120.570 -0.402 0.000 3.974 185 I HA 0.551 4.721 4.170 0.000 0.000 0.334 185 I C 1.382 177.191 176.117 -0.513 0.000 1.437 185 I CA 0.490 61.297 61.300 -0.822 0.000 1.113 185 I CB 0.404 37.578 38.000 -1.378 0.000 1.063 185 I HN 0.059 nan 8.210 nan 0.000 0.400 186 A N 1.310 123.999 122.820 -0.218 0.000 2.238 186 A HA 0.409 4.729 4.320 0.000 0.000 0.208 186 A C 1.515 179.114 177.584 0.025 0.000 1.177 186 A CA 0.372 52.361 52.037 -0.079 0.000 0.804 186 A CB -0.986 17.979 19.000 -0.059 0.000 0.823 186 A HN 0.544 nan 8.150 nan 0.000 0.482 187 G N 0.560 109.406 108.800 0.077 0.000 2.391 187 G HA2 0.202 4.162 3.960 0.000 0.000 0.234 187 G HA3 0.202 4.162 3.960 0.000 0.000 0.234 187 G C 0.749 175.785 174.900 0.226 0.000 1.284 187 G CA 0.356 45.568 45.100 0.187 0.000 0.873 187 G HN 0.656 nan 8.290 nan 0.000 0.549 188 E N 1.161 121.490 120.200 0.215 0.000 2.204 188 E HA -0.134 4.216 4.350 0.000 0.000 0.195 188 E C 0.881 177.564 176.600 0.138 0.000 0.990 188 E CA 0.815 57.304 56.400 0.148 0.000 0.821 188 E CB 0.046 29.802 29.700 0.093 0.000 0.750 188 E HN 0.337 nan 8.360 nan 0.000 0.477 189 K N -0.076 120.428 120.400 0.173 0.000 2.387 189 K HA 0.120 4.440 4.320 0.000 0.000 0.203 189 K C 1.032 177.702 176.600 0.117 0.000 1.030 189 K CA -0.311 56.037 56.287 0.102 0.000 1.099 189 K CB -0.070 32.446 32.500 0.026 0.000 0.863 189 K HN 0.133 nan 8.250 nan 0.000 0.529 190 F N 2.503 122.518 119.950 0.109 0.000 2.065 190 F HA -0.303 4.224 4.527 0.000 0.000 0.298 190 F C 2.064 177.977 175.800 0.189 0.000 1.112 190 F CA 2.108 60.202 58.000 0.157 0.000 1.212 190 F CB -0.124 38.962 39.000 0.143 0.000 0.975 190 F HN 0.072 nan 8.300 nan 0.000 0.476 191 A N -0.242 122.748 122.820 0.282 0.000 1.908 191 A HA -0.269 4.051 4.320 0.000 0.000 0.218 191 A C 2.211 179.923 177.584 0.213 0.000 1.181 191 A CA 1.888 54.155 52.037 0.382 0.000 0.627 191 A CB -1.107 18.197 19.000 0.506 0.000 0.818 191 A HN 0.644 nan 8.150 nan 0.000 0.445 192 E N -0.398 119.867 120.200 0.109 0.000 2.150 192 E HA -0.111 4.239 4.350 0.000 0.000 0.193 192 E C 1.796 178.404 176.600 0.014 0.000 0.985 192 E CA 0.982 57.419 56.400 0.062 0.000 0.814 192 E CB -0.149 29.573 29.700 0.037 0.000 0.752 192 E HN 0.636 nan 8.360 nan 0.000 0.466 193 L N -0.433 120.745 121.223 -0.076 0.000 2.249 193 L HA 0.030 4.370 4.340 0.000 0.000 0.207 193 L C 2.116 178.919 176.870 -0.112 0.000 1.090 193 L CA 0.291 55.073 54.840 -0.097 0.000 0.802 193 L CB -0.212 41.573 42.059 -0.458 0.000 0.947 193 L HN 0.184 nan 8.230 nan 0.000 0.453 194 F N -0.249 119.465 119.950 -0.394 0.000 2.104 194 F HA -0.101 4.426 4.527 0.000 0.000 0.288 194 F C 2.349 177.937 175.800 -0.352 0.000 1.107 194 F CA 1.118 58.812 58.000 -0.510 0.000 1.208 194 F CB -0.485 37.790 39.000 -1.208 0.000 1.033 194 F HN -0.131 nan 8.300 nan 0.000 0.478 195 Y N 0.769 120.937 120.300 -0.220 0.000 2.207 195 Y HA -0.116 4.434 4.550 0.000 0.000 0.287 195 Y C -0.565 175.189 175.900 -0.244 0.000 1.156 195 Y CA 1.558 59.513 58.100 -0.241 0.000 1.182 195 Y CB -2.505 35.969 38.460 0.023 0.000 0.979 195 Y HN 0.155 nan 8.280 nan 0.000 0.521 196 P HA -0.056 nan 4.420 nan 0.000 0.230 196 P C 0.631 177.867 177.300 -0.105 0.000 1.158 196 P CA 1.398 64.476 63.100 -0.037 0.000 0.769 196 P CB 0.196 31.900 31.700 0.008 0.000 0.807 197 N N -2.258 116.302 118.700 -0.232 0.000 2.227 197 N HA 0.015 4.755 4.740 0.000 0.000 0.196 197 N C 0.044 175.345 175.510 -0.349 0.000 1.142 197 N CA -0.047 52.843 53.050 -0.267 0.000 0.887 197 N CB -0.019 38.268 38.487 -0.333 0.000 1.022 197 N HN 0.106 nan 8.380 nan 0.000 0.500 198 C N 2.260 121.245 119.300 -0.524 0.000 2.629 198 C HA 0.184 4.644 4.460 0.000 0.000 0.410 198 C C 1.470 176.322 174.990 -0.229 0.000 1.339 198 C CA -0.007 58.685 59.018 -0.543 0.000 1.810 198 C CB -0.440 26.757 27.740 -0.905 0.000 2.549 198 C HN 0.303 nan 8.230 nan 0.000 0.589 199 K N 2.331 122.645 120.400 -0.143 0.000 2.358 199 K HA 0.129 4.449 4.320 0.000 0.000 0.197 199 K C -0.036 176.550 176.600 -0.023 0.000 1.025 199 K CA 0.101 56.349 56.287 -0.065 0.000 1.104 199 K CB 0.219 32.691 32.500 -0.046 0.000 0.855 199 K HN 0.661 nan 8.250 nan 0.000 0.531 200 D N 1.238 121.633 120.400 -0.009 0.000 2.460 200 D HA 0.053 4.693 4.640 0.000 0.000 0.232 200 D C -0.111 176.233 176.300 0.073 0.000 1.079 200 D CA -0.184 53.838 54.000 0.037 0.000 0.864 200 D CB 1.135 41.968 40.800 0.055 0.000 1.048 200 D HN -0.083 nan 8.370 nan 0.000 0.523 201 D N 2.691 123.130 120.400 0.065 0.000 2.178 201 D HA -0.121 4.519 4.640 0.000 0.000 0.201 201 D C 1.811 178.182 176.300 0.118 0.000 0.980 201 D CA 0.880 54.933 54.000 0.087 0.000 0.842 201 D CB 0.117 40.953 40.800 0.060 0.000 0.948 201 D HN 0.551 nan 8.370 nan 0.000 0.472 202 A N 0.744 123.626 122.820 0.103 0.000 1.902 202 A HA -0.134 4.186 4.320 0.000 0.000 0.217 202 A C 2.358 180.048 177.584 0.177 0.000 1.181 202 A CA 0.832 52.939 52.037 0.118 0.000 0.623 202 A CB -0.625 18.421 19.000 0.077 0.000 0.818 202 A HN 0.179 nan 8.150 nan 0.000 0.443 203 I N -0.458 120.221 120.570 0.181 0.000 2.202 203 I HA -0.252 3.918 4.170 0.000 0.000 0.242 203 I C 3.019 179.351 176.117 0.358 0.000 1.091 203 I CA 0.951 62.396 61.300 0.242 0.000 1.368 203 I CB -0.393 37.740 38.000 0.222 0.000 1.058 203 I HN 0.367 nan 8.210 nan 0.000 0.410 204 A N 1.179 124.229 122.820 0.383 0.000 1.892 204 A HA -0.254 4.066 4.320 0.000 0.000 0.218 204 A C 2.039 179.888 177.584 0.442 0.000 1.188 204 A CA 2.235 54.616 52.037 0.573 0.000 0.631 204 A CB -0.762 18.517 19.000 0.465 0.000 0.822 204 A HN 0.424 nan 8.150 nan 0.000 0.447 205 N N -1.745 117.116 118.700 0.269 0.000 2.188 205 N HA -0.135 4.605 4.740 0.000 0.000 0.184 205 N C 1.539 177.141 175.510 0.153 0.000 1.018 205 N CA 1.523 54.672 53.050 0.165 0.000 0.858 205 N CB -0.606 37.951 38.487 0.118 0.000 0.989 205 N HN 0.673 nan 8.380 nan 0.000 0.426 206 Y N 1.699 122.071 120.300 0.119 0.000 2.145 206 Y HA -0.062 4.488 4.550 0.000 0.000 0.286 206 Y C 2.142 178.097 175.900 0.092 0.000 1.145 206 Y CA 1.356 59.507 58.100 0.084 0.000 1.148 206 Y CB -0.367 38.132 38.460 0.065 0.000 0.981 206 Y HN -0.041 nan 8.280 nan 0.000 0.507 207 L N -0.290 121.040 121.223 0.180 0.000 2.083 207 L HA -0.243 4.097 4.340 0.000 0.000 0.209 207 L C 2.507 179.421 176.870 0.074 0.000 1.083 207 L CA 1.549 56.459 54.840 0.117 0.000 0.752 207 L CB -0.549 41.655 42.059 0.241 0.000 0.899 207 L HN 0.169 nan 8.230 nan 0.000 0.433 208 R N 0.010 120.590 120.500 0.133 0.000 2.120 208 R HA -0.132 4.208 4.340 0.000 0.000 0.234 208 R C 2.475 178.741 176.300 -0.057 0.000 1.123 208 R CA 1.546 57.665 56.100 0.032 0.000 0.975 208 R CB -0.380 29.906 30.300 -0.023 0.000 0.866 208 R HN 0.446 nan 8.270 nan 0.000 0.446 209 S N 0.506 116.127 115.700 -0.131 0.000 2.555 209 S HA -0.004 4.466 4.470 0.000 0.000 0.230 209 S C 1.859 176.339 174.600 -0.201 0.000 0.978 209 S CA 0.493 58.586 58.200 -0.177 0.000 0.934 209 S CB -0.212 62.840 63.200 -0.246 0.000 0.766 209 S HN 0.233 nan 8.310 nan 0.000 0.533 210 L N 0.636 121.735 121.223 -0.207 0.000 2.093 210 L HA -0.009 4.331 4.340 0.000 0.000 0.208 210 L C 0.374 177.184 176.870 -0.100 0.000 1.085 210 L CA 0.767 55.503 54.840 -0.173 0.000 0.755 210 L CB -0.929 41.038 42.059 -0.154 0.000 0.904 210 L HN 0.309 nan 8.230 nan 0.000 0.435 211 D N 0.000 120.357 120.400 -0.072 0.000 6.856 211 D HA 0.000 4.640 4.640 0.000 0.000 0.175 211 D CA 0.000 53.970 54.000 -0.049 0.000 0.868 211 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683