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 3clv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMEKKSSYKT VLLGESSVGK SSIVLRLTKD TFHENTNTTI GASFCTYVVN DATA SEQUENCE LNDXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXNYNENL CNIKFDIWDT DATA SEQUENCE AGQERYASIV PLYYRGATCA IVVFDISNSN TLDRAKTWVN QLKISSNYII DATA SEQUENCE ILVANKIDKN XFQVDILEVQ KYAQDNNLLF IQTSAKTGTN IKNIFYMLAE DATA SEQUENCE EIYKNII 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.977 3.960 0.029 0.000 0.244 1 G C 0.000 174.894 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 M N 1.452 121.048 119.600 -0.008 0.000 2.190 2 M HA 0.412 4.909 4.480 0.029 0.000 0.312 2 M C 0.137 176.451 176.300 0.023 0.000 0.990 2 M CA -0.686 54.621 55.300 0.013 0.000 0.927 2 M CB 1.567 34.178 32.600 0.018 0.000 1.571 2 M HN 0.682 nan 8.290 nan 0.000 0.427 3 E N 5.112 125.332 120.200 0.033 0.000 2.465 3 E HA -0.016 4.352 4.350 0.029 0.000 0.260 3 E C -0.859 175.790 176.600 0.082 0.000 0.980 3 E CA 0.157 56.578 56.400 0.035 0.000 0.927 3 E CB 0.766 30.476 29.700 0.017 0.000 0.934 3 E HN 0.579 nan 8.360 nan 0.000 0.459 4 K N 4.591 125.031 120.400 0.066 0.000 2.322 4 K HA 0.106 4.444 4.320 0.029 0.000 0.283 4 K C -0.795 175.806 176.600 0.003 0.000 1.042 4 K CA 0.041 56.393 56.287 0.108 0.000 0.958 4 K CB 0.575 33.120 32.500 0.075 0.000 0.984 4 K HN 0.404 nan 8.250 nan 0.000 0.473 5 K N 1.647 121.964 120.400 -0.137 0.000 2.385 5 K HA 0.141 4.478 4.320 0.029 0.000 0.248 5 K C 0.983 177.325 176.600 -0.430 0.000 0.955 5 K CA -0.664 55.385 56.287 -0.396 0.000 0.816 5 K CB 1.765 33.864 32.500 -0.669 0.000 1.250 5 K HN 0.710 nan 8.250 nan 0.000 0.434 6 S N -0.324 115.206 115.700 -0.284 0.000 2.423 6 S HA -0.102 4.386 4.470 0.029 0.000 0.231 6 S C 0.807 175.264 174.600 -0.238 0.000 1.014 6 S CA 0.744 58.826 58.200 -0.196 0.000 0.965 6 S CB -0.300 62.829 63.200 -0.118 0.000 0.785 6 S HN 0.643 nan 8.310 nan 0.000 0.495 7 S N -0.813 114.670 115.700 -0.362 0.000 2.596 7 S HA 0.661 5.149 4.470 0.029 0.000 0.270 7 S C -1.841 172.456 174.600 -0.504 0.000 1.155 7 S CA -1.064 56.938 58.200 -0.330 0.000 0.827 7 S CB 0.632 63.783 63.200 -0.082 0.000 1.130 7 S HN 0.210 nan 8.310 nan 0.000 0.467 8 Y N 1.171 121.445 120.300 -0.044 0.000 2.388 8 Y HA 0.481 5.046 4.550 0.026 0.000 0.328 8 Y C 0.506 176.463 175.900 0.095 0.000 0.963 8 Y CA -0.754 57.340 58.100 -0.009 0.000 1.240 8 Y CB 1.347 39.754 38.460 -0.089 0.000 1.118 8 Y HN 0.790 nan 8.280 nan 0.000 0.484 9 K N 2.335 122.820 120.400 0.142 0.000 2.472 9 K HA 0.140 4.477 4.320 0.029 0.000 0.280 9 K C -0.761 175.929 176.600 0.149 0.000 1.028 9 K CA 0.614 56.934 56.287 0.055 0.000 1.045 9 K CB 0.285 32.671 32.500 -0.190 0.000 0.902 9 K HN 0.654 nan 8.250 nan 0.000 0.478 10 T N 3.842 118.518 114.554 0.204 0.000 2.906 10 T HA 0.124 4.491 4.350 0.029 0.000 0.302 10 T C -1.192 173.641 174.700 0.222 0.000 1.002 10 T CA -0.677 61.584 62.100 0.268 0.000 0.988 10 T CB 1.384 70.526 68.868 0.457 0.000 0.972 10 T HN 0.444 nan 8.240 nan 0.000 0.447 11 V N 5.627 125.623 119.914 0.136 0.000 2.488 11 V HA 0.554 4.692 4.120 0.029 0.000 0.277 11 V C -0.463 175.695 176.094 0.108 0.000 1.046 11 V CA -0.608 61.796 62.300 0.173 0.000 0.986 11 V CB 0.674 32.600 31.823 0.172 0.000 0.989 11 V HN 0.710 nan 8.190 nan 0.000 0.475 12 L N 8.333 129.636 121.223 0.134 0.000 2.262 12 L HA 0.672 5.030 4.340 0.029 0.000 0.288 12 L C -0.840 175.989 176.870 -0.068 0.000 1.035 12 L CA -0.001 54.861 54.840 0.037 0.000 0.820 12 L CB 1.166 43.277 42.059 0.087 0.000 1.204 12 L HN 0.742 nan 8.230 nan 0.000 0.424 13 L N 5.098 126.233 121.223 -0.148 0.000 2.370 13 L HA 1.084 5.442 4.340 0.029 0.000 0.266 13 L C -0.299 176.379 176.870 -0.320 0.000 1.002 13 L CA 0.340 54.979 54.840 -0.334 0.000 0.818 13 L CB 2.097 43.910 42.059 -0.410 0.000 1.325 13 L HN 0.733 nan 8.230 nan 0.000 0.418 14 G N 2.450 110.973 108.800 -0.463 0.000 2.340 14 G HA2 0.195 4.172 3.960 0.029 0.000 0.300 14 G HA3 0.195 4.172 3.960 0.029 0.000 0.300 14 G C -1.760 173.143 174.900 0.006 0.000 1.488 14 G CA -0.713 44.312 45.100 -0.126 0.000 0.878 14 G HN 0.835 nan 8.290 nan 0.000 0.618 15 E N 0.256 120.661 120.200 0.343 0.000 2.415 15 E HA 0.406 4.774 4.350 0.029 0.000 0.262 15 E C 1.251 177.918 176.600 0.113 0.000 1.038 15 E CA 0.234 56.809 56.400 0.291 0.000 0.921 15 E CB 0.452 30.301 29.700 0.248 0.000 0.950 15 E HN 0.817 nan 8.360 nan 0.000 0.438 16 S N 2.594 118.338 115.700 0.073 0.000 2.558 16 S HA -0.001 4.487 4.470 0.029 0.000 0.291 16 S C 0.661 175.280 174.600 0.032 0.000 1.306 16 S CA 0.139 58.357 58.200 0.030 0.000 1.056 16 S CB 0.885 64.095 63.200 0.016 0.000 0.836 16 S HN 1.206 nan 8.310 nan 0.000 0.504 17 S N 0.211 115.921 115.700 0.016 0.000 2.488 17 S HA -0.276 4.212 4.470 0.029 0.000 0.258 17 S C 0.998 175.608 174.600 0.016 0.000 1.281 17 S CA 1.171 59.379 58.200 0.014 0.000 1.334 17 S CB -2.839 60.371 63.200 0.016 0.000 1.647 17 S HN 2.162 nan 8.310 nan 0.000 0.635 18 V N -0.570 119.357 119.914 0.022 0.000 2.809 18 V HA 0.580 4.718 4.120 0.029 0.000 0.256 18 V C 2.066 178.149 176.094 -0.018 0.000 1.080 18 V CA 1.546 63.853 62.300 0.010 0.000 1.102 18 V CB -0.894 30.955 31.823 0.043 0.000 0.705 18 V HN 2.307 nan 8.190 nan 0.000 0.475 19 G N -0.184 108.611 108.800 -0.009 0.000 2.151 19 G HA2 -0.182 3.796 3.960 0.029 0.000 0.140 19 G HA3 -0.182 3.796 3.960 0.029 0.000 0.140 19 G C 0.518 175.408 174.900 -0.016 0.000 1.020 19 G CA 0.228 45.326 45.100 -0.003 0.000 0.688 19 G HN 0.465 nan 8.290 nan 0.000 0.500 20 K N 0.938 121.323 120.400 -0.026 0.000 2.032 20 K HA -0.120 4.218 4.320 0.029 0.000 0.209 20 K C 2.889 179.476 176.600 -0.023 0.000 1.048 20 K CA 2.014 58.283 56.287 -0.029 0.000 0.927 20 K CB -0.260 32.216 32.500 -0.040 0.000 0.712 20 K HN 0.607 nan 8.250 nan 0.000 0.441 21 S N 0.564 116.247 115.700 -0.029 0.000 2.402 21 S HA -0.090 4.398 4.470 0.029 0.000 0.229 21 S C 2.080 176.653 174.600 -0.045 0.000 1.021 21 S CA 1.451 59.629 58.200 -0.037 0.000 0.974 21 S CB -0.157 63.017 63.200 -0.043 0.000 0.800 21 S HN 0.094 nan 8.310 nan 0.000 0.484 22 S N 2.029 117.712 115.700 -0.028 0.000 2.368 22 S HA 0.133 4.620 4.470 0.029 0.000 0.224 22 S C 1.763 176.370 174.600 0.011 0.000 1.029 22 S CA 1.244 59.447 58.200 0.005 0.000 0.988 22 S CB -0.533 62.735 63.200 0.113 0.000 0.838 22 S HN 0.529 nan 8.310 nan 0.000 0.462 23 I N 1.236 121.802 120.570 -0.007 0.000 2.163 23 I HA -0.173 4.015 4.170 0.029 0.000 0.243 23 I C 2.193 178.284 176.117 -0.043 0.000 1.085 23 I CA 0.982 62.266 61.300 -0.027 0.000 1.347 23 I CB -0.495 37.489 38.000 -0.027 0.000 1.044 23 I HN 0.142 nan 8.210 nan 0.000 0.408 24 V N 0.526 120.418 119.914 -0.037 0.000 2.343 24 V HA -0.271 3.867 4.120 0.029 0.000 0.247 24 V C 2.359 178.401 176.094 -0.086 0.000 1.051 24 V CA 1.673 63.937 62.300 -0.060 0.000 1.036 24 V CB -0.486 31.322 31.823 -0.025 0.000 0.654 24 V HN 0.349 nan 8.190 nan 0.000 0.451 25 L N 0.154 121.326 121.223 -0.085 0.000 2.056 25 L HA -0.121 4.236 4.340 0.029 0.000 0.207 25 L C 2.549 179.360 176.870 -0.097 0.000 1.078 25 L CA 2.077 56.849 54.840 -0.113 0.000 0.749 25 L CB -0.602 41.340 42.059 -0.195 0.000 0.901 25 L HN 0.220 nan 8.230 nan 0.000 0.433 26 R N -0.775 119.682 120.500 -0.071 0.000 2.066 26 R HA -0.163 4.195 4.340 0.029 0.000 0.232 26 R C 2.200 178.438 176.300 -0.103 0.000 1.131 26 R CA 1.853 57.919 56.100 -0.057 0.000 0.955 26 R CB -0.775 29.505 30.300 -0.034 0.000 0.851 26 R HN 0.397 nan 8.270 nan 0.000 0.432 27 L N 0.154 121.279 121.223 -0.163 0.000 2.012 27 L HA -0.142 4.215 4.340 0.029 0.000 0.210 27 L C 2.092 178.822 176.870 -0.234 0.000 1.073 27 L CA 2.618 57.274 54.840 -0.307 0.000 0.748 27 L CB -0.705 41.056 42.059 -0.497 0.000 0.891 27 L HN 0.545 nan 8.230 nan 0.000 0.431 28 T N -5.005 109.463 114.554 -0.143 0.000 3.051 28 T HA 0.060 4.428 4.350 0.029 0.000 0.255 28 T C 1.505 176.201 174.700 -0.007 0.000 1.085 28 T CA 0.600 62.675 62.100 -0.041 0.000 1.109 28 T CB -0.024 68.828 68.868 -0.026 0.000 0.921 28 T HN 0.329 nan 8.240 nan 0.000 0.488 29 K N 0.366 120.748 120.400 -0.030 0.000 2.520 29 K HA 0.189 4.526 4.320 0.029 0.000 0.206 29 K C -0.297 176.294 176.600 -0.015 0.000 1.122 29 K CA 0.138 56.415 56.287 -0.016 0.000 1.045 29 K CB 0.655 33.139 32.500 -0.026 0.000 0.932 29 K HN 0.087 nan 8.250 nan 0.000 0.571 30 D N 1.899 122.286 120.400 -0.022 0.000 2.686 30 D HA -0.146 4.512 4.640 0.029 0.000 0.235 30 D C -1.271 175.027 176.300 -0.002 0.000 1.160 30 D CA 1.182 55.175 54.000 -0.012 0.000 0.645 30 D CB -0.773 40.030 40.800 0.005 0.000 1.039 30 D HN 0.134 nan 8.370 nan 0.000 0.423 31 T N 0.593 115.136 114.554 -0.019 0.000 2.909 31 T HA 0.571 4.938 4.350 0.029 0.000 0.299 31 T C -1.060 173.630 174.700 -0.017 0.000 1.073 31 T CA -0.640 61.449 62.100 -0.020 0.000 0.999 31 T CB 1.283 70.105 68.868 -0.078 0.000 1.098 31 T HN 0.130 nan 8.240 nan 0.000 0.477 32 F N 2.319 122.190 119.950 -0.133 0.000 2.540 32 F HA 0.559 5.103 4.527 0.029 0.000 0.317 32 F C -0.781 175.009 175.800 -0.016 0.000 1.104 32 F CA -0.635 57.286 58.000 -0.132 0.000 0.913 32 F CB 1.392 40.355 39.000 -0.062 0.000 1.170 32 F HN 0.685 nan 8.300 nan 0.000 0.450 33 H N 4.877 123.436 119.070 -0.851 0.000 2.511 33 H HA 0.199 4.772 4.556 0.029 0.000 0.328 33 H C 0.527 175.229 175.328 -1.045 0.000 1.044 33 H CA -0.369 55.264 56.048 -0.691 0.000 1.212 33 H CB 1.701 31.243 29.762 -0.367 0.000 1.428 33 H HN 0.782 nan 8.280 nan 0.000 0.483 34 E N 2.627 122.543 120.200 -0.474 0.000 2.204 34 E HA -0.118 4.249 4.350 0.029 0.000 0.195 34 E C -0.271 176.239 176.600 -0.151 0.000 0.990 34 E CA 0.738 57.003 56.400 -0.225 0.000 0.821 34 E CB 0.229 29.945 29.700 0.027 0.000 0.750 34 E HN 0.422 nan 8.360 nan 0.000 0.477 35 N N 1.062 119.674 118.700 -0.147 0.000 2.284 35 N HA 0.240 4.997 4.740 0.029 0.000 0.300 35 N C -0.938 174.514 175.510 -0.097 0.000 1.047 35 N CA -0.167 52.825 53.050 -0.098 0.000 0.821 35 N CB 2.058 40.497 38.487 -0.080 0.000 1.337 35 N HN 0.201 nan 8.380 nan 0.000 0.482 36 T N -1.613 112.899 114.554 -0.070 0.000 2.906 36 T HA 0.571 4.938 4.350 0.029 0.000 0.295 36 T C -0.472 174.206 174.700 -0.037 0.000 1.075 36 T CA -0.917 61.154 62.100 -0.048 0.000 1.005 36 T CB 1.491 70.327 68.868 -0.053 0.000 1.136 36 T HN 0.366 nan 8.240 nan 0.000 0.498 37 N N 0.289 118.972 118.700 -0.029 0.000 2.432 37 N HA 0.574 5.331 4.740 0.029 0.000 0.292 37 N C -0.194 175.303 175.510 -0.022 0.000 1.193 37 N CA -1.161 51.873 53.050 -0.026 0.000 0.878 37 N CB 1.401 39.872 38.487 -0.027 0.000 1.252 37 N HN 0.924 nan 8.380 nan 0.000 0.520 38 T N -1.188 113.355 114.554 -0.018 0.000 2.946 38 T HA 0.026 4.393 4.350 0.029 0.000 0.311 38 T C 0.324 175.012 174.700 -0.020 0.000 1.063 38 T CA -0.334 61.757 62.100 -0.015 0.000 1.139 38 T CB 0.253 69.117 68.868 -0.006 0.000 0.994 38 T HN 0.231 nan 8.240 nan 0.000 0.547 39 T N 3.445 117.984 114.554 -0.025 0.000 2.884 39 T HA 0.344 4.711 4.350 0.029 0.000 0.298 39 T C 0.401 175.080 174.700 -0.036 0.000 0.998 39 T CA -0.358 61.720 62.100 -0.036 0.000 1.124 39 T CB 0.034 68.871 68.868 -0.051 0.000 0.931 39 T HN 0.545 nan 8.240 nan 0.000 0.531 40 I N 3.420 123.965 120.570 -0.041 0.000 2.307 40 I HA 0.500 4.687 4.170 0.029 0.000 0.289 40 I C 1.061 177.144 176.117 -0.057 0.000 1.021 40 I CA -0.130 61.146 61.300 -0.040 0.000 1.224 40 I CB 0.374 38.355 38.000 -0.032 0.000 1.376 40 I HN 0.927 nan 8.210 nan 0.000 0.470 41 G N 4.637 113.402 108.800 -0.059 0.000 2.760 41 G HA2 -0.029 3.948 3.960 0.029 0.000 0.246 41 G HA3 -0.029 3.948 3.960 0.029 0.000 0.246 41 G C -0.239 174.578 174.900 -0.137 0.000 1.359 41 G CA -0.392 44.660 45.100 -0.080 0.000 0.861 41 G HN 0.976 nan 8.290 nan 0.000 0.541 42 A N -0.456 122.238 122.820 -0.210 0.000 2.407 42 A HA 0.673 5.010 4.320 0.029 0.000 0.248 42 A C 0.902 178.079 177.584 -0.678 0.000 1.082 42 A CA 1.283 53.048 52.037 -0.453 0.000 0.785 42 A CB 0.852 19.504 19.000 -0.581 0.000 1.020 42 A HN 2.214 nan 8.150 nan 0.000 0.489 43 S N 1.386 116.626 115.700 -0.767 0.000 2.594 43 S HA 0.691 5.179 4.470 0.029 0.000 0.322 43 S C -1.190 173.044 174.600 -0.610 0.000 1.085 43 S CA -0.460 57.430 58.200 -0.517 0.000 1.116 43 S CB -0.589 62.481 63.200 -0.217 0.000 0.979 43 S HN 0.422 nan 8.310 nan 0.000 0.465 44 F N 2.226 122.121 119.950 -0.091 0.000 2.577 44 F HA 0.790 5.334 4.527 0.029 0.000 0.318 44 F C 0.355 176.143 175.800 -0.020 0.000 1.065 44 F CA -0.975 56.963 58.000 -0.103 0.000 0.929 44 F CB 1.464 40.311 39.000 -0.255 0.000 1.237 44 F HN 0.514 nan 8.300 nan 0.000 0.468 45 C N 0.746 120.198 119.300 0.254 0.000 3.285 45 C HA 0.812 5.289 4.460 0.029 0.000 0.325 45 C C -0.676 174.431 174.990 0.194 0.000 1.304 45 C CA -0.270 58.849 59.018 0.168 0.000 1.319 45 C CB 1.583 29.385 27.740 0.104 0.000 1.640 45 C HN 1.058 nan 8.230 nan 0.000 0.477 46 T N 0.474 115.122 114.554 0.157 0.000 2.932 46 T HA 0.796 5.164 4.350 0.029 0.000 0.289 46 T C -1.278 173.549 174.700 0.212 0.000 1.039 46 T CA -0.449 61.763 62.100 0.186 0.000 1.024 46 T CB 1.830 70.780 68.868 0.136 0.000 1.090 46 T HN 0.956 nan 8.240 nan 0.000 0.496 47 Y N 0.356 120.699 120.300 0.072 0.000 2.480 47 Y HA 0.543 5.111 4.550 0.031 0.000 0.329 47 Y C -1.940 174.060 175.900 0.166 0.000 1.127 47 Y CA -1.106 57.001 58.100 0.011 0.000 1.037 47 Y CB 1.688 39.988 38.460 -0.266 0.000 1.320 47 Y HN 0.752 nan 8.280 nan 0.000 0.446 48 V N 6.179 125.770 119.914 -0.539 0.000 2.459 48 V HA 0.596 4.733 4.120 0.029 0.000 0.295 48 V C -0.846 175.001 176.094 -0.411 0.000 1.029 48 V CA -0.894 61.231 62.300 -0.292 0.000 0.874 48 V CB 1.521 33.230 31.823 -0.191 0.000 0.985 48 V HN 0.581 nan 8.190 nan 0.000 0.438 49 V N 4.598 124.498 119.914 -0.023 0.000 2.417 49 V HA 0.414 4.551 4.120 0.029 0.000 0.291 49 V C 0.086 176.170 176.094 -0.017 0.000 1.024 49 V CA -0.648 61.704 62.300 0.086 0.000 0.861 49 V CB 1.699 33.762 31.823 0.401 0.000 0.985 49 V HN 0.892 nan 8.190 nan 0.000 0.436 50 N N 4.392 123.049 118.700 -0.071 0.000 2.437 50 N HA 0.333 5.091 4.740 0.029 0.000 0.259 50 N C 0.707 176.092 175.510 -0.208 0.000 0.983 50 N CA -0.423 52.555 53.050 -0.120 0.000 0.937 50 N CB 1.805 40.237 38.487 -0.092 0.000 1.122 50 N HN 0.639 nan 8.380 nan 0.000 0.499 51 L N 2.795 123.811 121.223 -0.346 0.000 2.217 51 L HA -0.046 4.311 4.340 0.029 0.000 0.211 51 L C 1.305 177.874 176.870 -0.502 0.000 1.107 51 L CA 0.663 55.122 54.840 -0.634 0.000 0.783 51 L CB -0.160 41.147 42.059 -1.254 0.000 0.919 51 L HN 0.516 nan 8.230 nan 0.000 0.442 52 N N 0.643 119.190 118.700 -0.256 0.000 2.515 52 N HA -0.005 4.752 4.740 0.029 0.000 0.191 52 N C 0.163 175.641 175.510 -0.054 0.000 1.182 52 N CA 0.860 53.887 53.050 -0.038 0.000 0.879 52 N CB -0.251 38.242 38.487 0.010 0.000 0.984 52 N HN 0.512 nan 8.380 nan 0.000 0.453 86 Y N 1.203 121.454 120.300 -0.081 0.000 2.446 86 Y HA 0.640 5.206 4.550 0.026 0.000 0.338 86 Y C -0.326 175.576 175.900 0.003 0.000 1.055 86 Y CA -1.291 56.731 58.100 -0.130 0.000 1.101 86 Y CB 1.381 39.593 38.460 -0.413 0.000 1.221 86 Y HN 0.116 nan 8.280 nan 0.000 0.460 87 N N 2.216 121.107 118.700 0.317 0.000 2.438 87 N HA 0.021 4.779 4.740 0.029 0.000 0.267 87 N C 0.571 176.191 175.510 0.184 0.000 1.222 87 N CA 0.129 53.319 53.050 0.233 0.000 0.930 87 N CB 0.733 39.368 38.487 0.247 0.000 1.083 87 N HN 0.653 nan 8.380 nan 0.000 0.476 88 E N 1.291 121.556 120.200 0.109 0.000 2.219 88 E HA -0.164 4.203 4.350 0.029 0.000 0.198 88 E C 0.866 177.508 176.600 0.068 0.000 0.998 88 E CA 1.069 57.511 56.400 0.070 0.000 0.818 88 E CB 0.061 29.788 29.700 0.045 0.000 0.741 88 E HN 0.505 nan 8.360 nan 0.000 0.477 89 N N -0.372 118.379 118.700 0.084 0.000 2.300 89 N HA -0.046 4.711 4.740 0.029 0.000 0.179 89 N C 1.496 177.064 175.510 0.098 0.000 1.016 89 N CA 0.835 53.929 53.050 0.073 0.000 0.876 89 N CB 0.174 38.698 38.487 0.061 0.000 0.979 89 N HN 0.247 nan 8.380 nan 0.000 0.432 90 L N 0.434 121.754 121.223 0.162 0.000 2.463 90 L HA 0.149 4.506 4.340 0.029 0.000 0.219 90 L C 1.995 179.018 176.870 0.254 0.000 1.088 90 L CA 0.209 55.180 54.840 0.218 0.000 0.849 90 L CB 0.026 42.238 42.059 0.254 0.000 1.012 90 L HN 0.225 nan 8.230 nan 0.000 0.468 91 C N -2.410 116.991 119.300 0.169 0.000 2.754 91 C HA 0.242 4.719 4.460 0.029 0.000 0.276 91 C C 0.917 175.860 174.990 -0.079 0.000 1.264 91 C CA -0.710 58.293 59.018 -0.025 0.000 1.700 91 C CB -1.865 25.742 27.740 -0.222 0.000 1.885 91 C HN 0.344 nan 8.230 nan 0.000 0.607 92 N N 1.452 120.148 118.700 -0.008 0.000 2.500 92 N HA 0.547 5.305 4.740 0.029 0.000 0.236 92 N C -1.069 174.443 175.510 0.003 0.000 1.022 92 N CA -0.249 52.788 53.050 -0.022 0.000 0.935 92 N CB 0.167 38.647 38.487 -0.013 0.000 1.147 92 N HN 0.489 nan 8.380 nan 0.000 0.512 93 I N 2.538 123.092 120.570 -0.026 0.000 2.330 93 I HA 0.230 4.417 4.170 0.029 0.000 0.289 93 I C 0.145 176.186 176.117 -0.126 0.000 1.001 93 I CA -0.680 60.584 61.300 -0.059 0.000 1.193 93 I CB 1.210 39.101 38.000 -0.183 0.000 1.345 93 I HN 0.322 nan 8.210 nan 0.000 0.461 94 K N 6.960 127.321 120.400 -0.065 0.000 2.240 94 K HA 0.484 4.821 4.320 0.029 0.000 0.271 94 K C -1.321 175.252 176.600 -0.046 0.000 1.018 94 K CA -0.437 55.831 56.287 -0.032 0.000 0.874 94 K CB 0.755 33.252 32.500 -0.005 0.000 1.098 94 K HN 0.272 nan 8.250 nan 0.000 0.458 95 F N 2.425 122.514 119.950 0.232 0.000 2.408 95 F HA 0.169 4.714 4.527 0.031 0.000 0.344 95 F C 0.334 176.279 175.800 0.242 0.000 1.112 95 F CA -0.567 57.608 58.000 0.293 0.000 1.096 95 F CB 1.254 40.466 39.000 0.352 0.000 1.129 95 F HN 0.523 nan 8.300 nan 0.000 0.486 96 D N 4.278 124.931 120.400 0.422 0.000 2.454 96 D HA 0.365 5.022 4.640 0.029 0.000 0.225 96 D C -0.653 175.981 176.300 0.558 0.000 1.081 96 D CA -0.173 54.072 54.000 0.407 0.000 0.864 96 D CB 0.386 41.393 40.800 0.345 0.000 1.040 96 D HN 0.306 nan 8.370 nan 0.000 0.517 97 I N 3.338 124.228 120.570 0.532 0.000 2.325 97 I HA 0.277 4.464 4.170 0.029 0.000 0.291 97 I C -0.450 176.079 176.117 0.686 0.000 1.019 97 I CA -0.708 60.917 61.300 0.542 0.000 1.302 97 I CB 0.735 38.956 38.000 0.368 0.000 1.401 97 I HN 0.242 nan 8.210 nan 0.000 0.485 98 W N 5.311 126.811 121.300 0.332 0.000 2.278 98 W HA 0.282 4.959 4.660 0.029 0.000 0.317 98 W C -0.046 176.643 176.519 0.283 0.000 1.030 98 W CA -1.057 56.528 57.345 0.401 0.000 1.334 98 W CB 0.451 30.194 29.460 0.472 0.000 1.215 98 W HN 0.326 nan 8.180 nan 0.000 0.405 99 D N 1.817 122.404 120.400 0.312 0.000 2.316 99 D HA 0.059 4.716 4.640 0.029 0.000 0.245 99 D C 1.554 177.860 176.300 0.010 0.000 1.171 99 D CA 0.153 54.223 54.000 0.116 0.000 0.856 99 D CB 1.162 41.982 40.800 0.033 0.000 1.090 99 D HN 0.404 nan 8.370 nan 0.000 0.476 100 T N 2.204 116.629 114.554 -0.215 0.000 2.759 100 T HA -0.162 4.206 4.350 0.029 0.000 0.269 100 T C 1.564 176.066 174.700 -0.329 0.000 1.042 100 T CA 0.975 62.689 62.100 -0.643 0.000 1.140 100 T CB -0.559 67.888 68.868 -0.700 0.000 0.864 100 T HN 0.904 nan 8.240 nan 0.000 0.455 101 A N 0.588 123.299 122.820 -0.183 0.000 2.771 101 A HA 0.086 4.424 4.320 0.029 0.000 0.294 101 A C 1.796 179.338 177.584 -0.071 0.000 1.500 101 A CA 1.581 53.557 52.037 -0.102 0.000 0.829 101 A CB -2.011 16.940 19.000 -0.081 0.000 0.998 101 A HN 2.162 nan 8.150 nan 0.000 0.526 102 G N -3.214 105.537 108.800 -0.082 0.000 2.428 102 G HA2 -0.203 3.774 3.960 0.029 0.000 0.199 102 G HA3 -0.203 3.774 3.960 0.029 0.000 0.199 102 G C 0.670 175.585 174.900 0.025 0.000 1.005 102 G CA 0.677 45.768 45.100 -0.016 0.000 0.671 102 G HN 0.808 nan 8.290 nan 0.000 0.485 103 Q N 0.925 120.717 119.800 -0.013 0.000 2.436 103 Q HA -0.014 4.344 4.340 0.029 0.000 0.209 103 Q C 2.290 178.280 176.000 -0.017 0.000 0.965 103 Q CA 1.319 57.183 55.803 0.102 0.000 0.910 103 Q CB -0.086 28.677 28.738 0.043 0.000 0.980 103 Q HN 0.886 nan 8.270 nan 0.000 0.491 104 E N 1.030 121.125 120.200 -0.176 0.000 2.333 104 E HA -0.198 4.169 4.350 0.029 0.000 0.198 104 E C 1.323 177.938 176.600 0.025 0.000 1.007 104 E CA 0.731 57.044 56.400 -0.145 0.000 0.845 104 E CB -0.239 29.281 29.700 -0.301 0.000 0.766 104 E HN 0.334 nan 8.360 nan 0.000 0.507 105 R N -0.321 120.098 120.500 -0.135 0.000 2.189 105 R HA -0.027 4.330 4.340 0.029 0.000 0.223 105 R C 0.155 176.176 176.300 -0.466 0.000 1.092 105 R CA 0.790 56.666 56.100 -0.372 0.000 0.989 105 R CB -0.136 29.734 30.300 -0.717 0.000 0.876 105 R HN 0.187 nan 8.270 nan 0.000 0.457 106 Y N -0.651 119.678 120.300 0.049 0.000 2.369 106 Y HA 0.317 4.885 4.550 0.029 0.000 0.337 106 Y C 0.905 176.834 175.900 0.049 0.000 0.961 106 Y CA -0.822 57.306 58.100 0.046 0.000 1.186 106 Y CB 1.369 39.852 38.460 0.037 0.000 1.139 106 Y HN -0.075 nan 8.280 nan 0.000 0.494 107 A N 1.712 124.632 122.820 0.167 0.000 2.019 107 A HA -0.168 4.170 4.320 0.029 0.000 0.219 107 A C 2.169 179.824 177.584 0.118 0.000 1.164 107 A CA 1.932 54.045 52.037 0.128 0.000 0.644 107 A CB -0.510 18.555 19.000 0.108 0.000 0.805 107 A HN 0.697 nan 8.150 nan 0.000 0.449 108 S N -1.275 114.505 115.700 0.133 0.000 2.558 108 S HA 0.183 4.670 4.470 0.029 0.000 0.217 108 S C 1.523 176.185 174.600 0.104 0.000 0.975 108 S CA 0.693 58.956 58.200 0.104 0.000 0.912 108 S CB -0.357 62.897 63.200 0.090 0.000 0.776 108 S HN 0.470 nan 8.310 nan 0.000 0.526 109 I N 0.111 120.765 120.570 0.140 0.000 3.039 109 I HA 0.124 4.312 4.170 0.029 0.000 0.270 109 I C 2.354 178.583 176.117 0.187 0.000 1.150 109 I CA 0.278 61.676 61.300 0.163 0.000 1.448 109 I CB -0.170 37.946 38.000 0.195 0.000 1.197 109 I HN 0.213 nan 8.210 nan 0.000 0.450 110 V N 3.072 123.041 119.914 0.091 0.000 2.453 110 V HA -0.161 3.977 4.120 0.029 0.000 0.252 110 V C -0.634 175.276 176.094 -0.307 0.000 1.068 110 V CA 2.267 64.501 62.300 -0.109 0.000 1.070 110 V CB -1.017 30.632 31.823 -0.290 0.000 0.664 110 V HN 0.210 nan 8.190 nan 0.000 0.461 111 P HA -0.137 nan 4.420 nan 0.000 0.219 111 P C 1.754 179.070 177.300 0.026 0.000 1.146 111 P CA 1.367 64.426 63.100 -0.068 0.000 0.808 111 P CB -0.102 31.634 31.700 0.060 0.000 0.779 112 L N -2.986 118.274 121.223 0.062 0.000 2.131 112 L HA -0.187 4.170 4.340 0.029 0.000 0.210 112 L C 2.188 179.065 176.870 0.011 0.000 1.092 112 L CA 1.492 56.368 54.840 0.060 0.000 0.759 112 L CB -0.938 41.157 42.059 0.061 0.000 0.903 112 L HN 0.022 nan 8.230 nan 0.000 0.435 113 Y N -1.945 118.375 120.300 0.033 0.000 2.286 113 Y HA -0.157 4.410 4.550 0.029 0.000 0.293 113 Y C 2.356 178.260 175.900 0.007 0.000 1.124 113 Y CA 0.960 59.092 58.100 0.052 0.000 1.178 113 Y CB -0.339 38.150 38.460 0.048 0.000 1.010 113 Y HN 0.029 nan 8.280 nan 0.000 0.536 114 Y N -0.106 120.253 120.300 0.098 0.000 2.286 114 Y HA 0.019 4.586 4.550 0.029 0.000 0.293 114 Y C 1.363 177.328 175.900 0.107 0.000 1.124 114 Y CA -0.126 57.995 58.100 0.034 0.000 1.178 114 Y CB -0.885 37.616 38.460 0.068 0.000 1.010 114 Y HN -0.119 nan 8.280 nan 0.000 0.536 115 R N 0.513 121.145 120.500 0.220 0.000 2.480 115 R HA 0.203 4.560 4.340 0.029 0.000 0.303 115 R C 1.119 177.442 176.300 0.039 0.000 0.985 115 R CA 1.039 57.222 56.100 0.137 0.000 1.051 115 R CB -0.351 29.999 30.300 0.082 0.000 0.935 115 R HN 0.620 nan 8.270 nan 0.000 0.410 116 G N 2.237 111.075 108.800 0.065 0.000 2.162 116 G HA2 -0.335 3.642 3.960 0.029 0.000 0.260 116 G HA3 -0.335 3.642 3.960 0.029 0.000 0.260 116 G C 0.090 175.005 174.900 0.025 0.000 0.976 116 G CA 0.153 45.259 45.100 0.011 0.000 0.655 116 G HN 0.889 nan 8.290 nan 0.000 0.533 117 A N -0.318 122.581 122.820 0.132 0.000 2.401 117 A HA 0.703 5.041 4.320 0.029 0.000 0.259 117 A C 1.419 179.163 177.584 0.267 0.000 1.103 117 A CA 1.273 53.409 52.037 0.165 0.000 0.789 117 A CB 0.499 19.603 19.000 0.175 0.000 1.035 117 A HN 0.569 nan 8.150 nan 0.000 0.491 118 T N 0.911 115.601 114.554 0.227 0.000 2.894 118 T HA 0.025 4.393 4.350 0.029 0.000 0.258 118 T C 0.461 175.321 174.700 0.267 0.000 1.043 118 T CA 1.053 63.292 62.100 0.231 0.000 1.141 118 T CB -0.202 68.838 68.868 0.286 0.000 0.873 118 T HN 0.728 nan 8.240 nan 0.000 0.449 119 C N 1.391 120.852 119.300 0.269 0.000 2.614 119 C HA 0.904 5.382 4.460 0.029 0.000 0.320 119 C C -0.060 175.001 174.990 0.118 0.000 1.200 119 C CA -1.521 57.626 59.018 0.214 0.000 1.700 119 C CB 1.178 29.065 27.740 0.244 0.000 2.275 119 C HN 0.518 nan 8.230 nan 0.000 0.492 120 A N 2.247 125.081 122.820 0.024 0.000 2.335 120 A HA 0.822 5.159 4.320 0.029 0.000 0.304 120 A C -0.921 176.624 177.584 -0.064 0.000 1.118 120 A CA -0.310 51.674 52.037 -0.089 0.000 0.757 120 A CB 0.410 19.236 19.000 -0.289 0.000 1.188 120 A HN 0.820 nan 8.150 nan 0.000 0.460 121 I N 3.199 123.726 120.570 -0.072 0.000 2.307 121 I HA 0.301 4.489 4.170 0.029 0.000 0.289 121 I C -0.671 175.406 176.117 -0.067 0.000 1.021 121 I CA -0.625 60.615 61.300 -0.100 0.000 1.224 121 I CB 1.531 39.432 38.000 -0.164 0.000 1.376 121 I HN 0.292 nan 8.210 nan 0.000 0.470 122 V N 7.640 127.546 119.914 -0.013 0.000 2.328 122 V HA 0.333 4.470 4.120 0.029 0.000 0.278 122 V C 0.148 176.313 176.094 0.119 0.000 1.021 122 V CA -0.626 61.706 62.300 0.055 0.000 0.838 122 V CB 1.526 33.432 31.823 0.139 0.000 0.999 122 V HN 0.384 nan 8.190 nan 0.000 0.447 123 V N 6.327 126.294 119.914 0.089 0.000 2.547 123 V HA 0.669 4.806 4.120 0.029 0.000 0.299 123 V C -0.274 175.941 176.094 0.202 0.000 1.040 123 V CA -0.508 61.828 62.300 0.060 0.000 0.913 123 V CB 1.406 33.207 31.823 -0.036 0.000 0.992 123 V HN 0.804 nan 8.190 nan 0.000 0.449 124 F N 0.965 120.940 119.950 0.040 0.000 2.664 124 F HA 0.834 5.378 4.527 0.029 0.000 0.329 124 F C -0.905 174.896 175.800 0.003 0.000 1.090 124 F CA -1.345 56.682 58.000 0.044 0.000 0.978 124 F CB 1.604 40.640 39.000 0.060 0.000 1.378 124 F HN 0.418 nan 8.300 nan 0.000 0.495 125 D N 1.526 121.966 120.400 0.067 0.000 2.303 125 D HA 0.271 4.928 4.640 0.029 0.000 0.236 125 D C 0.852 177.164 176.300 0.020 0.000 1.068 125 D CA -0.576 53.381 54.000 -0.072 0.000 0.830 125 D CB 1.327 42.125 40.800 -0.003 0.000 1.109 125 D HN 0.638 nan 8.370 nan 0.000 0.496 126 I N 1.886 122.342 120.570 -0.190 0.000 2.567 126 I HA -0.114 4.074 4.170 0.029 0.000 0.257 126 I C 1.532 177.578 176.117 -0.119 0.000 1.184 126 I CA 1.370 62.592 61.300 -0.129 0.000 1.451 126 I CB -0.771 36.908 38.000 -0.535 0.000 1.089 126 I HN 0.283 nan 8.210 nan 0.000 0.441 127 S N -0.566 115.057 115.700 -0.127 0.000 2.575 127 S HA 0.149 4.637 4.470 0.029 0.000 0.215 127 S C 0.716 175.316 174.600 -0.001 0.000 0.966 127 S CA -0.249 57.907 58.200 -0.073 0.000 0.911 127 S CB -0.599 62.547 63.200 -0.091 0.000 0.780 127 S HN 0.564 nan 8.310 nan 0.000 0.514 128 N N 1.540 120.261 118.700 0.036 0.000 2.577 128 N HA 0.251 5.009 4.740 0.029 0.000 0.275 128 N C 0.619 176.170 175.510 0.067 0.000 1.091 128 N CA 0.221 53.298 53.050 0.045 0.000 0.843 128 N CB 1.871 40.381 38.487 0.039 0.000 1.295 128 N HN 0.170 nan 8.380 nan 0.000 0.530 129 S N 2.904 118.625 115.700 0.036 0.000 2.402 129 S HA -0.100 4.387 4.470 0.029 0.000 0.229 129 S C 1.367 175.944 174.600 -0.038 0.000 1.021 129 S CA 0.728 58.928 58.200 0.001 0.000 0.974 129 S CB -0.113 63.078 63.200 -0.015 0.000 0.800 129 S HN 0.468 nan 8.310 nan 0.000 0.484 130 N N 2.203 120.888 118.700 -0.026 0.000 2.137 130 N HA -0.114 4.643 4.740 0.029 0.000 0.190 130 N C 2.029 177.513 175.510 -0.043 0.000 1.017 130 N CA 2.084 55.106 53.050 -0.045 0.000 0.859 130 N CB -1.154 37.315 38.487 -0.031 0.000 1.002 130 N HN 0.877 nan 8.380 nan 0.000 0.428 131 T N -1.365 113.201 114.554 0.020 0.000 2.904 131 T HA -0.030 4.338 4.350 0.029 0.000 0.267 131 T C 1.942 176.679 174.700 0.062 0.000 1.059 131 T CA 0.426 62.578 62.100 0.086 0.000 1.137 131 T CB -0.374 68.596 68.868 0.169 0.000 0.879 131 T HN 0.057 nan 8.240 nan 0.000 0.467 132 L N 2.103 123.283 121.223 -0.073 0.000 2.017 132 L HA -0.005 4.352 4.340 0.029 0.000 0.208 132 L C 1.928 178.603 176.870 -0.325 0.000 1.073 132 L CA 1.985 56.580 54.840 -0.409 0.000 0.745 132 L CB -0.966 40.717 42.059 -0.627 0.000 0.894 132 L HN 0.116 nan 8.230 nan 0.000 0.432 133 D N -0.544 119.709 120.400 -0.246 0.000 2.123 133 D HA -0.187 4.470 4.640 0.029 0.000 0.196 133 D C 2.284 178.425 176.300 -0.265 0.000 0.992 133 D CA 1.044 54.899 54.000 -0.242 0.000 0.833 133 D CB -0.196 40.493 40.800 -0.185 0.000 0.954 133 D HN 0.318 nan 8.370 nan 0.000 0.455 134 R N 0.582 120.919 120.500 -0.271 0.000 2.075 134 R HA 0.004 4.361 4.340 0.029 0.000 0.232 134 R C 2.247 178.297 176.300 -0.417 0.000 1.126 134 R CA 0.990 56.794 56.100 -0.493 0.000 0.963 134 R CB -0.573 29.406 30.300 -0.535 0.000 0.858 134 R HN 0.141 nan 8.270 nan 0.000 0.435 135 A N 1.653 124.461 122.820 -0.020 0.000 1.908 135 A HA -0.201 4.136 4.320 0.029 0.000 0.218 135 A C 2.089 179.735 177.584 0.104 0.000 1.181 135 A CA 1.537 53.719 52.037 0.242 0.000 0.627 135 A CB -0.318 18.812 19.000 0.216 0.000 0.818 135 A HN 0.245 nan 8.150 nan 0.000 0.445 136 K N -1.002 119.328 120.400 -0.117 0.000 2.057 136 K HA -0.109 4.229 4.320 0.029 0.000 0.207 136 K C 2.129 178.723 176.600 -0.010 0.000 1.049 136 K CA 1.753 57.970 56.287 -0.116 0.000 0.931 136 K CB -0.488 31.789 32.500 -0.372 0.000 0.714 136 K HN 0.495 nan 8.250 nan 0.000 0.440 137 T N 0.379 114.850 114.554 -0.137 0.000 2.720 137 T HA -0.168 4.200 4.350 0.029 0.000 0.268 137 T C 1.415 176.082 174.700 -0.055 0.000 1.037 137 T CA 1.118 63.121 62.100 -0.163 0.000 1.144 137 T CB -0.155 68.503 68.868 -0.351 0.000 0.864 137 T HN 0.333 nan 8.240 nan 0.000 0.444 138 W N 0.942 122.257 121.300 0.024 0.000 2.388 138 W HA 0.011 4.689 4.660 0.029 0.000 0.294 138 W C 2.375 178.887 176.519 -0.012 0.000 1.212 138 W CA -0.061 57.298 57.345 0.023 0.000 1.271 138 W CB -1.300 28.180 29.460 0.033 0.000 1.126 138 W HN 0.103 nan 8.180 nan 0.000 0.535 139 V N 1.428 121.493 119.914 0.251 0.000 2.287 139 V HA -0.347 3.790 4.120 0.029 0.000 0.248 139 V C 2.213 178.382 176.094 0.124 0.000 1.053 139 V CA 2.058 64.462 62.300 0.173 0.000 1.027 139 V CB -0.891 31.081 31.823 0.247 0.000 0.646 139 V HN 0.110 nan 8.190 nan 0.000 0.447 140 N N -0.063 118.714 118.700 0.128 0.000 2.104 140 N HA -0.201 4.556 4.740 0.029 0.000 0.190 140 N C 1.928 177.490 175.510 0.086 0.000 1.024 140 N CA 1.493 54.598 53.050 0.092 0.000 0.853 140 N CB -0.343 38.188 38.487 0.075 0.000 1.008 140 N HN 0.598 nan 8.380 nan 0.000 0.424 141 Q N 0.311 120.173 119.800 0.104 0.000 2.084 141 Q HA -0.020 4.338 4.340 0.029 0.000 0.202 141 Q C 2.259 178.302 176.000 0.072 0.000 0.978 141 Q CA 0.873 56.747 55.803 0.119 0.000 0.844 141 Q CB -0.121 28.742 28.738 0.209 0.000 0.898 141 Q HN 0.346 nan 8.270 nan 0.000 0.426 142 L N 0.599 121.815 121.223 -0.013 0.000 2.056 142 L HA -0.209 4.149 4.340 0.029 0.000 0.207 142 L C 2.265 179.246 176.870 0.184 0.000 1.078 142 L CA 1.265 56.064 54.840 -0.068 0.000 0.749 142 L CB -0.296 41.586 42.059 -0.296 0.000 0.901 142 L HN 0.111 nan 8.230 nan 0.000 0.433 143 K N 0.019 120.492 120.400 0.121 0.000 2.152 143 K HA -0.169 4.168 4.320 0.029 0.000 0.206 143 K C 2.021 178.670 176.600 0.083 0.000 1.048 143 K CA 1.340 57.690 56.287 0.104 0.000 0.933 143 K CB -0.197 32.341 32.500 0.062 0.000 0.721 143 K HN 0.284 nan 8.250 nan 0.000 0.447 144 I N 0.168 120.790 120.570 0.086 0.000 2.333 144 I HA -0.228 3.960 4.170 0.029 0.000 0.246 144 I C 2.608 178.777 176.117 0.086 0.000 1.106 144 I CA 0.657 62.001 61.300 0.073 0.000 1.411 144 I CB -0.150 37.893 38.000 0.072 0.000 1.082 144 I HN 0.122 nan 8.210 nan 0.000 0.420 145 S N -0.690 115.095 115.700 0.141 0.000 2.353 145 S HA -0.139 4.348 4.470 0.029 0.000 0.222 145 S C 1.132 175.778 174.600 0.077 0.000 1.035 145 S CA 1.816 60.122 58.200 0.177 0.000 1.025 145 S CB -0.014 63.369 63.200 0.304 0.000 0.902 145 S HN 0.429 nan 8.310 nan 0.000 0.440 146 S N -0.333 115.345 115.700 -0.036 0.000 2.683 146 S HA 0.330 4.818 4.470 0.029 0.000 0.269 146 S C -2.109 172.202 174.600 -0.481 0.000 1.165 146 S CA -0.586 57.402 58.200 -0.353 0.000 0.840 146 S CB 0.432 63.283 63.200 -0.582 0.000 1.169 146 S HN 0.667 nan 8.310 nan 0.000 0.490 147 N N 1.789 120.216 118.700 -0.455 0.000 2.402 147 N HA 0.267 5.025 4.740 0.029 0.000 0.252 147 N C -1.603 173.651 175.510 -0.428 0.000 1.118 147 N CA 0.142 53.012 53.050 -0.300 0.000 0.945 147 N CB -0.182 38.210 38.487 -0.159 0.000 1.147 147 N HN 0.474 nan 8.380 nan 0.000 0.495 148 Y N 1.116 121.412 120.300 -0.006 0.000 2.468 148 Y HA 0.479 5.046 4.550 0.029 0.000 0.342 148 Y C 0.633 176.537 175.900 0.006 0.000 1.021 148 Y CA -1.151 56.948 58.100 -0.002 0.000 1.079 148 Y CB 1.657 40.100 38.460 -0.028 0.000 1.226 148 Y HN 0.314 nan 8.280 nan 0.000 0.460 149 I N 4.700 125.379 120.570 0.181 0.000 2.363 149 I HA 0.176 4.364 4.170 0.029 0.000 0.292 149 I C -0.540 175.646 176.117 0.115 0.000 1.075 149 I CA 0.344 61.716 61.300 0.120 0.000 1.333 149 I CB -0.070 37.988 38.000 0.096 0.000 1.415 149 I HN 0.363 nan 8.210 nan 0.000 0.502 150 I N 7.631 128.254 120.570 0.088 0.000 2.354 150 I HA 0.420 4.607 4.170 0.029 0.000 0.292 150 I C -0.290 175.855 176.117 0.047 0.000 0.989 150 I CA -0.500 60.834 61.300 0.058 0.000 1.188 150 I CB 1.933 39.970 38.000 0.063 0.000 1.342 150 I HN 0.501 nan 8.210 nan 0.000 0.457 151 I N 7.161 127.740 120.570 0.015 0.000 2.389 151 I HA 0.362 4.549 4.170 0.029 0.000 0.288 151 I C -1.145 174.996 176.117 0.040 0.000 0.999 151 I CA -0.861 60.443 61.300 0.006 0.000 1.129 151 I CB 1.472 39.421 38.000 -0.086 0.000 1.288 151 I HN 0.443 nan 8.210 nan 0.000 0.444 152 L N 8.979 130.289 121.223 0.144 0.000 2.276 152 L HA 0.521 4.878 4.340 0.029 0.000 0.286 152 L C -1.116 175.834 176.870 0.133 0.000 1.061 152 L CA -0.040 54.955 54.840 0.258 0.000 0.807 152 L CB 1.375 43.718 42.059 0.472 0.000 1.177 152 L HN 0.380 nan 8.230 nan 0.000 0.429 153 V N 5.491 125.436 119.914 0.051 0.000 2.409 153 V HA 0.629 4.766 4.120 0.029 0.000 0.291 153 V C 0.305 176.163 176.094 -0.393 0.000 1.020 153 V CA -0.537 61.639 62.300 -0.206 0.000 0.848 153 V CB 1.314 33.006 31.823 -0.219 0.000 0.990 153 V HN 0.935 nan 8.190 nan 0.000 0.430 154 A N 4.276 126.751 122.820 -0.576 0.000 2.650 154 A HA 0.504 4.842 4.320 0.029 0.000 0.320 154 A C 0.104 177.326 177.584 -0.603 0.000 1.466 154 A CA -0.212 51.274 52.037 -0.919 0.000 1.099 154 A CB -0.466 18.320 19.000 -0.358 0.000 1.136 154 A HN 0.795 nan 8.150 nan 0.000 0.532 155 N N 1.351 119.700 118.700 -0.585 0.000 2.493 155 N HA 0.334 5.092 4.740 0.029 0.000 0.275 155 N C 0.106 175.426 175.510 -0.316 0.000 1.186 155 N CA -0.022 52.815 53.050 -0.354 0.000 0.978 155 N CB 0.337 38.673 38.487 -0.252 0.000 1.184 155 N HN 0.519 nan 8.380 nan 0.000 0.487 156 K N 0.511 120.768 120.400 -0.238 0.000 3.338 156 K HA -0.138 4.199 4.320 0.029 0.000 0.292 156 K C 0.910 177.356 176.600 -0.257 0.000 1.268 156 K CA 0.834 56.992 56.287 -0.216 0.000 0.853 156 K CB -2.268 30.122 32.500 -0.183 0.000 1.342 156 K HN 0.687 nan 8.250 nan 0.000 0.501 157 I N -1.333 119.098 120.570 -0.232 0.000 2.700 157 I HA -0.216 3.972 4.170 0.029 0.000 0.261 157 I C 1.681 177.756 176.117 -0.070 0.000 1.219 157 I CA 1.976 63.176 61.300 -0.167 0.000 1.463 157 I CB -0.483 37.515 38.000 -0.003 0.000 1.092 157 I HN 0.194 nan 8.210 nan 0.000 0.452 158 D N 1.359 121.698 120.400 -0.102 0.000 2.263 158 D HA -0.132 4.526 4.640 0.029 0.000 0.208 158 D C 0.831 177.100 176.300 -0.053 0.000 0.971 158 D CA 0.797 54.753 54.000 -0.073 0.000 0.867 158 D CB -0.174 40.551 40.800 -0.125 0.000 0.929 158 D HN 0.439 nan 8.370 nan 0.000 0.492 159 K N -0.093 120.252 120.400 -0.092 0.000 2.219 159 K HA 0.422 4.759 4.320 0.029 0.000 0.258 159 K C 0.536 177.136 176.600 -0.001 0.000 1.008 159 K CA 0.232 56.479 56.287 -0.067 0.000 0.928 159 K CB 0.501 32.935 32.500 -0.111 0.000 0.983 159 K HN 0.329 nan 8.250 nan 0.000 0.484 163 Q N 1.222 121.123 119.800 0.168 0.000 2.378 163 Q HA 0.281 4.638 4.340 0.029 0.000 0.216 163 Q C 0.032 176.110 176.000 0.130 0.000 0.892 163 Q CA 0.235 56.109 55.803 0.118 0.000 0.931 163 Q CB 1.118 29.896 28.738 0.066 0.000 1.086 163 Q HN 0.507 nan 8.270 nan 0.000 0.528 164 V N -1.869 118.168 119.914 0.205 0.000 2.966 164 V HA 0.437 4.574 4.120 0.029 0.000 0.317 164 V C -0.445 175.779 176.094 0.217 0.000 1.070 164 V CA -1.052 61.358 62.300 0.183 0.000 1.008 164 V CB 1.816 33.771 31.823 0.220 0.000 1.070 164 V HN -0.040 nan 8.190 nan 0.000 0.457 165 D N 1.830 122.301 120.400 0.120 0.000 2.373 165 D HA 0.283 4.940 4.640 0.029 0.000 0.227 165 D C 1.061 177.417 176.300 0.094 0.000 1.091 165 D CA -0.447 53.602 54.000 0.082 0.000 0.840 165 D CB 1.462 42.276 40.800 0.024 0.000 1.060 165 D HN 0.456 nan 8.370 nan 0.000 0.502 166 I N 3.798 124.445 120.570 0.127 0.000 2.208 166 I HA -0.271 3.917 4.170 0.029 0.000 0.245 166 I C 2.128 178.252 176.117 0.012 0.000 1.097 166 I CA 0.688 62.080 61.300 0.153 0.000 1.363 166 I CB -0.540 37.572 38.000 0.187 0.000 1.051 166 I HN 0.486 nan 8.210 nan 0.000 0.413 167 L N 0.570 121.787 121.223 -0.011 0.000 2.042 167 L HA -0.198 4.160 4.340 0.029 0.000 0.210 167 L C 2.604 179.439 176.870 -0.057 0.000 1.076 167 L CA 1.652 56.467 54.840 -0.042 0.000 0.749 167 L CB -1.174 40.867 42.059 -0.029 0.000 0.893 167 L HN 0.309 nan 8.230 nan 0.000 0.432 168 E N -0.097 120.082 120.200 -0.036 0.000 2.077 168 E HA -0.164 4.203 4.350 0.029 0.000 0.193 168 E C 2.187 178.758 176.600 -0.048 0.000 0.989 168 E CA 1.483 57.862 56.400 -0.035 0.000 0.800 168 E CB 0.048 29.730 29.700 -0.030 0.000 0.746 168 E HN 0.309 nan 8.360 nan 0.000 0.452 169 V N 1.387 121.253 119.914 -0.080 0.000 2.307 169 V HA -0.269 3.868 4.120 0.029 0.000 0.245 169 V C 2.639 178.543 176.094 -0.316 0.000 1.045 169 V CA 2.059 64.281 62.300 -0.129 0.000 1.024 169 V CB -0.657 31.153 31.823 -0.023 0.000 0.651 169 V HN 0.273 nan 8.190 nan 0.000 0.449 170 Q N -0.029 119.460 119.800 -0.519 0.000 2.096 170 Q HA -0.255 4.103 4.340 0.029 0.000 0.204 170 Q C 2.544 178.405 176.000 -0.231 0.000 0.982 170 Q CA 2.242 57.718 55.803 -0.545 0.000 0.850 170 Q CB -0.314 28.209 28.738 -0.359 0.000 0.901 170 Q HN 0.531 nan 8.270 nan 0.000 0.422 171 K N 0.126 120.450 120.400 -0.127 0.000 2.057 171 K HA -0.213 4.124 4.320 0.029 0.000 0.207 171 K C 1.897 178.469 176.600 -0.046 0.000 1.049 171 K CA 1.435 57.683 56.287 -0.065 0.000 0.931 171 K CB -0.784 31.695 32.500 -0.034 0.000 0.714 171 K HN 0.517 nan 8.250 nan 0.000 0.440 172 Y N 0.611 120.837 120.300 -0.124 0.000 2.114 172 Y HA -0.200 4.368 4.550 0.029 0.000 0.282 172 Y C 2.243 178.099 175.900 -0.072 0.000 1.165 172 Y CA 2.000 60.043 58.100 -0.095 0.000 1.148 172 Y CB -0.853 37.542 38.460 -0.108 0.000 0.972 172 Y HN 0.252 nan 8.280 nan 0.000 0.504 173 A N 0.111 122.841 122.820 -0.149 0.000 1.898 173 A HA -0.218 4.119 4.320 0.029 0.000 0.216 173 A C 2.107 179.599 177.584 -0.154 0.000 1.181 173 A CA 1.773 53.719 52.037 -0.150 0.000 0.620 173 A CB -0.725 18.283 19.000 0.014 0.000 0.819 173 A HN 0.691 nan 8.150 nan 0.000 0.442 174 Q N -0.425 119.302 119.800 -0.121 0.000 2.050 174 Q HA -0.204 4.154 4.340 0.029 0.000 0.202 174 Q C 1.463 177.396 176.000 -0.112 0.000 0.980 174 Q CA 1.576 57.328 55.803 -0.086 0.000 0.840 174 Q CB -0.280 28.420 28.738 -0.063 0.000 0.898 174 Q HN 0.570 nan 8.270 nan 0.000 0.424 175 D N 0.106 120.414 120.400 -0.155 0.000 2.218 175 D HA -0.087 4.570 4.640 0.029 0.000 0.204 175 D C 1.001 177.188 176.300 -0.188 0.000 0.976 175 D CA 0.886 54.796 54.000 -0.150 0.000 0.853 175 D CB -0.108 40.606 40.800 -0.144 0.000 0.939 175 D HN 0.218 nan 8.370 nan 0.000 0.481 176 N N 0.150 118.675 118.700 -0.292 0.000 2.203 176 N HA 0.027 4.785 4.740 0.029 0.000 0.207 176 N C -0.650 174.772 175.510 -0.147 0.000 1.130 176 N CA -0.019 52.873 53.050 -0.264 0.000 0.861 176 N CB 0.381 38.587 38.487 -0.468 0.000 1.005 176 N HN 0.089 nan 8.380 nan 0.000 0.507 177 N N 0.704 119.338 118.700 -0.110 0.000 2.738 177 N HA -0.153 4.604 4.740 0.029 0.000 0.249 177 N C -1.244 174.255 175.510 -0.020 0.000 1.047 177 N CA 0.438 53.459 53.050 -0.048 0.000 0.707 177 N CB -1.366 37.102 38.487 -0.032 0.000 0.937 177 N HN 0.284 nan 8.380 nan 0.000 0.545 178 L N -0.157 121.056 121.223 -0.016 0.000 2.331 178 L HA 0.553 4.910 4.340 0.029 0.000 0.275 178 L C 0.782 177.701 176.870 0.081 0.000 1.022 178 L CA -1.186 53.678 54.840 0.039 0.000 0.812 178 L CB 1.113 43.208 42.059 0.059 0.000 1.257 178 L HN 0.038 nan 8.230 nan 0.000 0.435 179 L N 1.683 122.961 121.223 0.092 0.000 2.461 179 L HA 0.226 4.584 4.340 0.029 0.000 0.272 179 L C -0.655 176.336 176.870 0.202 0.000 1.197 179 L CA 0.425 55.333 54.840 0.113 0.000 0.836 179 L CB 0.333 42.428 42.059 0.060 0.000 1.105 179 L HN 0.409 nan 8.230 nan 0.000 0.477 180 F N 3.661 123.632 119.950 0.034 0.000 2.569 180 F HA 0.729 5.273 4.527 0.028 0.000 0.312 180 F C -0.994 174.824 175.800 0.031 0.000 1.109 180 F CA -0.673 57.361 58.000 0.055 0.000 0.919 180 F CB 1.474 40.527 39.000 0.087 0.000 1.211 180 F HN 0.280 nan 8.300 nan 0.000 0.446 181 I N 4.470 124.510 120.570 -0.883 0.000 2.827 181 I HA 0.353 4.540 4.170 0.029 0.000 0.298 181 I C -1.722 173.883 176.117 -0.854 0.000 1.235 181 I CA -0.364 60.525 61.300 -0.685 0.000 1.021 181 I CB 2.301 40.100 38.000 -0.334 0.000 1.259 181 I HN 0.646 nan 8.210 nan 0.000 0.427 182 Q N 4.656 124.141 119.800 -0.525 0.000 2.293 182 Q HA 0.539 4.896 4.340 0.029 0.000 0.261 182 Q C -0.983 174.877 176.000 -0.234 0.000 0.960 182 Q CA -0.686 54.915 55.803 -0.336 0.000 0.882 182 Q CB 2.105 30.778 28.738 -0.108 0.000 1.275 182 Q HN 0.696 nan 8.270 nan 0.000 0.445 183 T N -1.709 112.702 114.554 -0.239 0.000 2.901 183 T HA 0.626 4.994 4.350 0.029 0.000 0.293 183 T C -0.637 173.953 174.700 -0.183 0.000 1.084 183 T CA -0.886 61.094 62.100 -0.200 0.000 1.008 183 T CB 1.952 70.691 68.868 -0.216 0.000 1.170 183 T HN 0.318 nan 8.240 nan 0.000 0.509 184 S N -0.190 115.410 115.700 -0.167 0.000 2.707 184 S HA 0.603 5.090 4.470 0.029 0.000 0.303 184 S C 1.148 175.632 174.600 -0.194 0.000 1.132 184 S CA -0.170 57.918 58.200 -0.187 0.000 1.046 184 S CB 0.707 63.796 63.200 -0.186 0.000 1.004 184 S HN 1.124 nan 8.310 nan 0.000 0.483 185 A N 5.070 127.784 122.820 -0.177 0.000 1.972 185 A HA -0.035 4.303 4.320 0.029 0.000 0.219 185 A C 2.014 179.396 177.584 -0.337 0.000 1.169 185 A CA 1.614 53.575 52.037 -0.127 0.000 0.635 185 A CB -0.452 18.574 19.000 0.043 0.000 0.810 185 A HN 0.827 nan 8.150 nan 0.000 0.446 186 K N -0.425 119.537 120.400 -0.730 0.000 2.002 186 K HA -0.166 4.171 4.320 0.029 0.000 0.209 186 K C 2.046 178.277 176.600 -0.615 0.000 1.048 186 K CA 2.074 57.552 56.287 -1.349 0.000 0.930 186 K CB -0.262 31.549 32.500 -1.148 0.000 0.714 186 K HN 0.616 nan 8.250 nan 0.000 0.438 187 T N -3.932 110.407 114.554 -0.358 0.000 3.057 187 T HA 0.203 4.571 4.350 0.029 0.000 0.254 187 T C 1.313 175.925 174.700 -0.146 0.000 1.094 187 T CA 0.652 62.629 62.100 -0.205 0.000 1.088 187 T CB 0.487 69.266 68.868 -0.148 0.000 0.934 187 T HN 0.447 nan 8.240 nan 0.000 0.497 188 G N 1.032 109.738 108.800 -0.156 0.000 2.175 188 G HA2 -0.245 3.733 3.960 0.029 0.000 0.244 188 G HA3 -0.245 3.733 3.960 0.029 0.000 0.244 188 G C 0.228 175.065 174.900 -0.104 0.000 0.982 188 G CA 0.063 45.096 45.100 -0.111 0.000 0.641 188 G HN 0.695 nan 8.290 nan 0.000 0.527 189 T N 1.875 116.364 114.554 -0.108 0.000 2.792 189 T HA 0.328 4.695 4.350 0.029 0.000 0.286 189 T C 1.135 175.769 174.700 -0.110 0.000 0.970 189 T CA 1.003 63.048 62.100 -0.092 0.000 1.187 189 T CB 0.264 69.082 68.868 -0.084 0.000 0.915 189 T HN 0.574 nan 8.240 nan 0.000 0.529 190 N N 1.005 119.645 118.700 -0.101 0.000 2.863 190 N HA -0.163 4.594 4.740 0.029 0.000 0.245 190 N C 0.927 176.335 175.510 -0.171 0.000 1.001 190 N CA 0.519 53.493 53.050 -0.126 0.000 0.901 190 N CB -0.979 37.431 38.487 -0.128 0.000 1.124 190 N HN 0.505 nan 8.380 nan 0.000 0.582 191 I N 0.896 121.369 120.570 -0.162 0.000 2.142 191 I HA -0.210 3.977 4.170 0.029 0.000 0.240 191 I C 2.176 178.179 176.117 -0.190 0.000 1.078 191 I CA 1.440 62.643 61.300 -0.163 0.000 1.343 191 I CB -0.650 37.268 38.000 -0.137 0.000 1.046 191 I HN 0.244 nan 8.210 nan 0.000 0.405 192 K N 0.582 120.816 120.400 -0.277 0.000 2.147 192 K HA -0.154 4.183 4.320 0.029 0.000 0.205 192 K C 1.778 177.917 176.600 -0.768 0.000 1.049 192 K CA 1.068 57.065 56.287 -0.483 0.000 0.936 192 K CB -0.171 32.024 32.500 -0.508 0.000 0.722 192 K HN 0.302 nan 8.250 nan 0.000 0.446 193 N N 1.266 119.635 118.700 -0.551 0.000 2.289 193 N HA -0.102 4.655 4.740 0.029 0.000 0.184 193 N C 1.723 177.102 175.510 -0.218 0.000 1.016 193 N CA 0.866 53.717 53.050 -0.331 0.000 0.872 193 N CB -0.165 38.260 38.487 -0.104 0.000 0.973 193 N HN 0.203 nan 8.380 nan 0.000 0.433 194 I N -0.078 120.319 120.570 -0.290 0.000 2.151 194 I HA -0.305 3.883 4.170 0.029 0.000 0.243 194 I C 1.449 177.265 176.117 -0.502 0.000 1.080 194 I CA 1.435 62.476 61.300 -0.431 0.000 1.339 194 I CB -0.299 37.309 38.000 -0.652 0.000 1.039 194 I HN 0.005 nan 8.210 nan 0.000 0.409 195 F N -1.109 118.655 119.950 -0.310 0.000 2.512 195 F HA -0.090 4.453 4.527 0.027 0.000 0.296 195 F C 2.158 178.012 175.800 0.091 0.000 1.110 195 F CA 0.554 58.360 58.000 -0.322 0.000 1.446 195 F CB -0.512 38.229 39.000 -0.432 0.000 1.092 195 F HN -0.021 nan 8.300 nan 0.000 0.554 196 Y N -0.102 120.296 120.300 0.162 0.000 2.145 196 Y HA -0.224 4.345 4.550 0.032 0.000 0.286 196 Y C 2.479 178.433 175.900 0.089 0.000 1.145 196 Y CA 0.740 58.918 58.100 0.130 0.000 1.148 196 Y CB -1.251 37.259 38.460 0.084 0.000 0.981 196 Y HN 0.071 nan 8.280 nan 0.000 0.507 197 M N -0.844 118.874 119.600 0.197 0.000 2.086 197 M HA -0.223 4.274 4.480 0.029 0.000 0.261 197 M C 2.233 178.600 176.300 0.111 0.000 1.067 197 M CA 1.609 56.977 55.300 0.112 0.000 1.116 197 M CB -0.692 31.927 32.600 0.033 0.000 1.348 197 M HN 0.203 nan 8.290 nan 0.000 0.407 198 L N -0.215 121.062 121.223 0.090 0.000 2.012 198 L HA -0.202 4.155 4.340 0.029 0.000 0.210 198 L C 2.858 179.904 176.870 0.293 0.000 1.073 198 L CA 1.356 56.295 54.840 0.166 0.000 0.748 198 L CB -0.917 41.217 42.059 0.124 0.000 0.891 198 L HN 0.318 nan 8.230 nan 0.000 0.431 199 A N -0.083 123.003 122.820 0.443 0.000 1.902 199 A HA -0.238 4.099 4.320 0.029 0.000 0.217 199 A C 2.122 179.787 177.584 0.134 0.000 1.181 199 A CA 1.795 54.014 52.037 0.303 0.000 0.623 199 A CB -0.504 18.713 19.000 0.361 0.000 0.818 199 A HN 0.466 nan 8.150 nan 0.000 0.443 200 E N -0.827 119.454 120.200 0.135 0.000 2.058 200 E HA -0.254 4.113 4.350 0.029 0.000 0.194 200 E C 2.081 178.784 176.600 0.172 0.000 0.997 200 E CA 1.479 57.962 56.400 0.137 0.000 0.801 200 E CB -0.127 29.654 29.700 0.136 0.000 0.746 200 E HN 0.673 nan 8.360 nan 0.000 0.450 201 E N 0.835 121.113 120.200 0.130 0.000 2.072 201 E HA -0.138 4.229 4.350 0.029 0.000 0.191 201 E C 1.851 178.489 176.600 0.064 0.000 0.985 201 E CA 0.861 57.320 56.400 0.098 0.000 0.801 201 E CB -0.103 29.646 29.700 0.082 0.000 0.750 201 E HN 0.235 nan 8.360 nan 0.000 0.452 202 I N -0.223 120.361 120.570 0.023 0.000 2.163 202 I HA -0.287 3.901 4.170 0.029 0.000 0.243 202 I C 2.080 178.179 176.117 -0.029 0.000 1.085 202 I CA 1.374 62.614 61.300 -0.100 0.000 1.347 202 I CB -0.371 37.398 38.000 -0.384 0.000 1.044 202 I HN 0.214 nan 8.210 nan 0.000 0.408 203 Y N 1.821 122.082 120.300 -0.065 0.000 2.145 203 Y HA -0.313 4.239 4.550 0.003 0.000 0.286 203 Y C 2.647 178.570 175.900 0.038 0.000 1.145 203 Y CA 1.914 60.014 58.100 -0.001 0.000 1.148 203 Y CB -0.258 38.230 38.460 0.047 0.000 0.981 203 Y HN -0.025 nan 8.280 nan 0.000 0.507 204 K N 0.120 120.609 120.400 0.148 0.000 2.074 204 K HA -0.253 4.085 4.320 0.029 0.000 0.209 204 K C 1.874 178.451 176.600 -0.038 0.000 1.048 204 K CA 1.901 58.224 56.287 0.060 0.000 0.926 204 K CB -0.290 32.277 32.500 0.111 0.000 0.713 204 K HN 0.437 nan 8.250 nan 0.000 0.444 205 N N 0.593 119.275 118.700 -0.030 0.000 2.171 205 N HA -0.108 4.650 4.740 0.029 0.000 0.184 205 N C 2.008 177.476 175.510 -0.071 0.000 1.021 205 N CA 1.363 54.388 53.050 -0.041 0.000 0.854 205 N CB -0.115 38.359 38.487 -0.021 0.000 0.994 205 N HN 0.229 nan 8.380 nan 0.000 0.426 206 I N 1.300 121.808 120.570 -0.103 0.000 2.208 206 I HA -0.192 3.996 4.170 0.029 0.000 0.245 206 I C 1.297 177.315 176.117 -0.165 0.000 1.097 206 I CA 0.669 61.903 61.300 -0.110 0.000 1.363 206 I CB -0.123 37.806 38.000 -0.118 0.000 1.051 206 I HN 0.039 nan 8.210 nan 0.000 0.413 207 I N 0.000 120.400 120.570 -0.284 0.000 2.984 207 I HA 0.000 4.187 4.170 0.029 0.000 0.288 207 I CA 0.000 61.149 61.300 -0.252 0.000 1.566 207 I CB 0.000 37.775 38.000 -0.376 0.000 1.214 207 I HN 0.000 nan 8.210 nan 0.000 0.494