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 1qnn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTHELISLPY AVDALAPVIS KETVEFHHGK HLKTYVDNLN KLIIGTEFEN DATA SEQUENCE ADLNTIVQKS EGGIFNNAGQ TLNHNLYFTQ FRPGKGGAPK GKLGEAIDKQ DATA SEQUENCE FGSFEKFKEE FNTAGTTLFG SGWVWLASDA NGKLSIEKEP NAGNPVRKGL DATA SEQUENCE NPLLGFDVWE HAYYLTYQNR RADHLKDLWS IVDWDIVESR Y 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 T N 1.591 116.060 114.554 -0.141 0.000 2.916 2 T HA 0.564 4.914 4.350 -0.000 0.000 0.298 2 T C -1.532 173.036 174.700 -0.221 0.000 1.031 2 T CA -0.602 61.431 62.100 -0.112 0.000 0.993 2 T CB 1.095 69.940 68.868 -0.039 0.000 1.045 2 T HN 0.583 nan 8.240 nan 0.000 0.454 3 H N 1.835 120.912 119.070 0.012 0.000 2.463 3 H HA 0.469 5.025 4.556 -0.000 0.000 0.332 3 H C -0.193 175.139 175.328 0.007 0.000 1.127 3 H CA -0.342 55.712 56.048 0.010 0.000 1.238 3 H CB 1.671 31.438 29.762 0.008 0.000 1.478 3 H HN 0.589 nan 8.280 nan 0.000 0.499 4 E N 1.158 121.424 120.200 0.109 0.000 2.212 4 E HA 0.192 4.542 4.350 -0.000 0.000 0.270 4 E C -0.641 175.996 176.600 0.062 0.000 0.956 4 E CA -1.129 55.309 56.400 0.063 0.000 0.825 4 E CB 2.182 31.903 29.700 0.036 0.000 1.167 4 E HN 0.201 nan 8.360 nan 0.000 0.400 5 L N 3.678 124.921 121.223 0.032 0.000 2.361 5 L HA 0.266 4.606 4.340 -0.000 0.000 0.278 5 L C -0.382 176.525 176.870 0.062 0.000 1.113 5 L CA 0.307 55.154 54.840 0.011 0.000 0.849 5 L CB 0.254 42.284 42.059 -0.049 0.000 1.155 5 L HN 0.555 nan 8.230 nan 0.000 0.452 6 I N 4.061 124.697 120.570 0.109 0.000 2.813 6 I HA 0.044 4.214 4.170 -0.000 0.000 0.287 6 I C 0.216 176.432 176.117 0.164 0.000 1.196 6 I CA 0.328 61.709 61.300 0.134 0.000 1.421 6 I CB 0.654 38.754 38.000 0.167 0.000 1.365 6 I HN 0.747 nan 8.210 nan 0.000 0.591 7 S N 7.437 123.163 115.700 0.044 0.000 2.537 7 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 7 S C -0.220 174.276 174.600 -0.174 0.000 1.272 7 S CA -0.666 57.502 58.200 -0.053 0.000 1.050 7 S CB 0.962 64.129 63.200 -0.055 0.000 0.961 7 S HN 0.436 nan 8.310 nan 0.000 0.496 8 L N 4.984 125.977 121.223 -0.383 0.000 2.367 8 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 8 L C -1.060 175.493 176.870 -0.529 0.000 1.129 8 L CA -1.436 53.043 54.840 -0.602 0.000 0.839 8 L CB 0.588 42.139 42.059 -0.847 0.000 1.133 8 L HN 0.525 nan 8.230 nan 0.000 0.453 9 P HA -0.015 nan 4.420 nan 0.000 0.245 9 P C -1.027 176.142 177.300 -0.218 0.000 1.212 9 P CA 0.695 63.620 63.100 -0.291 0.000 0.774 9 P CB -0.029 31.606 31.700 -0.109 0.000 0.999 10 Y N -2.829 117.452 120.300 -0.031 0.000 2.689 10 Y HA 0.741 5.291 4.550 -0.000 0.000 0.333 10 Y C -0.280 175.589 175.900 -0.051 0.000 1.190 10 Y CA -2.687 55.399 58.100 -0.025 0.000 1.063 10 Y CB 0.057 38.517 38.460 0.001 0.000 1.294 10 Y HN -0.116 nan 8.280 nan 0.000 0.466 11 A N 0.838 123.777 122.820 0.198 0.000 2.425 11 A HA 0.410 4.730 4.320 -0.000 0.000 0.242 11 A C 1.329 179.007 177.584 0.157 0.000 1.077 11 A CA 0.017 52.115 52.037 0.101 0.000 0.781 11 A CB 0.051 19.092 19.000 0.069 0.000 1.020 11 A HN 1.591 nan 8.150 nan 0.000 0.494 12 V N -0.808 119.140 119.914 0.058 0.000 2.688 12 V HA -0.142 3.978 4.120 -0.000 0.000 0.256 12 V C 1.007 177.148 176.094 0.078 0.000 1.084 12 V CA 2.344 64.680 62.300 0.059 0.000 1.103 12 V CB -0.900 30.921 31.823 -0.003 0.000 0.688 12 V HN 0.871 nan 8.190 nan 0.000 0.480 13 D N 0.047 120.482 120.400 0.058 0.000 2.395 13 D HA 0.305 4.945 4.640 -0.000 0.000 0.213 13 D C 1.668 177.977 176.300 0.015 0.000 1.110 13 D CA 0.622 54.643 54.000 0.035 0.000 0.835 13 D CB 0.469 41.282 40.800 0.021 0.000 0.965 13 D HN 0.501 nan 8.370 nan 0.000 0.505 14 A N 0.654 123.489 122.820 0.024 0.000 2.070 14 A HA 0.010 4.330 4.320 -0.000 0.000 0.220 14 A C 2.024 179.534 177.584 -0.123 0.000 1.159 14 A CA 0.687 52.704 52.037 -0.033 0.000 0.656 14 A CB -0.533 18.466 19.000 -0.001 0.000 0.800 14 A HN 0.344 nan 8.150 nan 0.000 0.453 15 L N -0.798 120.334 121.223 -0.152 0.000 2.607 15 L HA 0.265 4.605 4.340 -0.000 0.000 0.228 15 L C 1.219 178.029 176.870 -0.100 0.000 1.123 15 L CA -0.179 54.548 54.840 -0.189 0.000 0.890 15 L CB -0.470 41.425 42.059 -0.273 0.000 1.103 15 L HN 0.338 nan 8.230 nan 0.000 0.468 16 A N 1.592 124.382 122.820 -0.049 0.000 2.466 16 A HA 0.262 4.582 4.320 -0.000 0.000 0.238 16 A C -1.075 176.488 177.584 -0.035 0.000 1.074 16 A CA -0.633 51.389 52.037 -0.025 0.000 0.774 16 A CB -0.212 18.782 19.000 -0.011 0.000 1.015 16 A HN 0.092 nan 8.150 nan 0.000 0.498 17 P HA 0.061 nan 4.420 nan 0.000 0.251 17 P C 1.116 178.410 177.300 -0.009 0.000 1.223 17 P CA 0.295 63.377 63.100 -0.029 0.000 0.796 17 P CB 0.116 31.788 31.700 -0.046 0.000 1.068 18 V N 0.480 120.399 119.914 0.009 0.000 2.343 18 V HA -0.108 4.011 4.120 -0.000 0.000 0.247 18 V C 1.528 177.723 176.094 0.168 0.000 1.051 18 V CA 1.436 63.793 62.300 0.094 0.000 1.036 18 V CB -0.493 31.310 31.823 -0.035 0.000 0.654 18 V HN 0.071 nan 8.190 nan 0.000 0.451 19 I N 0.643 121.248 120.570 0.058 0.000 2.476 19 I HA 0.247 4.417 4.170 -0.000 0.000 0.281 19 I C 0.251 176.423 176.117 0.091 0.000 1.040 19 I CA -0.251 61.118 61.300 0.116 0.000 1.094 19 I CB 1.751 39.790 38.000 0.066 0.000 1.219 19 I HN 0.184 nan 8.210 nan 0.000 0.450 20 S N 5.242 121.009 115.700 0.112 0.000 2.584 20 S HA 0.103 4.573 4.470 -0.000 0.000 0.270 20 S C 1.262 175.928 174.600 0.110 0.000 1.346 20 S CA -0.299 57.953 58.200 0.087 0.000 1.018 20 S CB 1.406 64.654 63.200 0.079 0.000 0.899 20 S HN 0.806 nan 8.310 nan 0.000 0.542 21 K N 1.038 121.484 120.400 0.078 0.000 2.103 21 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 21 K C 1.586 178.241 176.600 0.093 0.000 1.048 21 K CA 2.026 58.356 56.287 0.072 0.000 0.930 21 K CB -0.333 32.191 32.500 0.040 0.000 0.716 21 K HN 0.734 nan 8.250 nan 0.000 0.444 22 E N 0.017 120.288 120.200 0.119 0.000 2.077 22 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 22 E C 1.971 178.756 176.600 0.307 0.000 0.989 22 E CA 1.825 58.335 56.400 0.183 0.000 0.800 22 E CB -0.357 29.480 29.700 0.228 0.000 0.746 22 E HN 0.305 nan 8.360 nan 0.000 0.452 23 T N 0.115 114.842 114.554 0.289 0.000 2.746 23 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 23 T C 1.959 176.906 174.700 0.412 0.000 1.039 23 T CA 1.111 63.425 62.100 0.358 0.000 1.142 23 T CB -0.253 68.795 68.868 0.299 0.000 0.866 23 T HN -0.036 nan 8.240 nan 0.000 0.444 24 V N 1.493 121.596 119.914 0.316 0.000 2.295 24 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 24 V C 2.459 178.674 176.094 0.201 0.000 1.049 24 V CA 1.761 64.233 62.300 0.287 0.000 1.024 24 V CB -0.585 31.344 31.823 0.178 0.000 0.648 24 V HN 0.552 nan 8.190 nan 0.000 0.447 25 E N -0.661 119.595 120.200 0.094 0.000 2.085 25 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 25 E C 2.077 178.636 176.600 -0.068 0.000 0.994 25 E CA 1.627 57.995 56.400 -0.053 0.000 0.801 25 E CB -0.200 29.374 29.700 -0.211 0.000 0.743 25 E HN 0.593 nan 8.360 nan 0.000 0.453 26 F N -0.266 119.768 119.950 0.140 0.000 2.149 26 F HA -0.057 4.470 4.527 -0.000 0.000 0.294 26 F C 2.320 178.278 175.800 0.262 0.000 1.095 26 F CA 1.318 59.393 58.000 0.125 0.000 1.276 26 F CB -0.598 38.476 39.000 0.123 0.000 1.023 26 F HN 0.113 nan 8.300 nan 0.000 0.480 27 H N -1.831 117.510 119.070 0.452 0.000 2.321 27 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 27 H C 2.489 178.048 175.328 0.385 0.000 1.087 27 H CA 1.746 58.053 56.048 0.431 0.000 1.319 27 H CB -0.038 30.073 29.762 0.582 0.000 1.379 27 H HN 0.197 nan 8.280 nan 0.000 0.501 28 H N -0.590 118.628 119.070 0.247 0.000 2.306 28 H HA -0.023 4.533 4.556 -0.000 0.000 0.307 28 H C 2.280 177.576 175.328 -0.054 0.000 1.061 28 H CA 1.325 57.309 56.048 -0.107 0.000 1.359 28 H CB -0.284 29.155 29.762 -0.538 0.000 1.407 28 H HN 0.473 nan 8.280 nan 0.000 0.517 29 G N 0.527 109.341 108.800 0.024 0.000 2.484 29 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 29 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 29 G C 1.640 176.471 174.900 -0.114 0.000 1.130 29 G CA 0.221 45.286 45.100 -0.059 0.000 0.784 29 G HN 0.275 nan 8.290 nan 0.000 0.543 30 K N -0.736 119.611 120.400 -0.088 0.000 2.309 30 K HA 0.178 4.498 4.320 -0.000 0.000 0.210 30 K C 2.016 178.444 176.600 -0.286 0.000 1.114 30 K CA 0.092 56.282 56.287 -0.163 0.000 0.912 30 K CB -0.549 31.888 32.500 -0.105 0.000 1.198 30 K HN 0.182 nan 8.250 nan 0.000 0.471 31 H N 1.421 120.364 119.070 -0.211 0.000 2.256 31 H HA -0.093 4.462 4.556 -0.000 0.000 0.299 31 H C 2.134 177.114 175.328 -0.580 0.000 1.071 31 H CA 1.445 57.212 56.048 -0.468 0.000 1.280 31 H CB -0.238 29.246 29.762 -0.463 0.000 1.370 31 H HN -0.046 nan 8.280 nan 0.000 0.490 32 L N 1.751 122.863 121.223 -0.185 0.000 2.012 32 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 32 L C 2.471 179.244 176.870 -0.162 0.000 1.073 32 L CA 1.773 56.530 54.840 -0.140 0.000 0.748 32 L CB -0.710 41.300 42.059 -0.083 0.000 0.891 32 L HN 0.094 nan 8.230 nan 0.000 0.431 33 K N -1.550 118.716 120.400 -0.223 0.000 2.103 33 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 33 K C 1.812 178.323 176.600 -0.147 0.000 1.048 33 K CA 1.945 58.127 56.287 -0.175 0.000 0.930 33 K CB -0.145 32.253 32.500 -0.171 0.000 0.716 33 K HN 0.415 nan 8.250 nan 0.000 0.444 34 T N 0.188 114.604 114.554 -0.231 0.000 2.777 34 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 34 T C 1.396 176.012 174.700 -0.140 0.000 1.040 34 T CA 1.233 63.197 62.100 -0.227 0.000 1.141 34 T CB -0.309 68.350 68.868 -0.348 0.000 0.868 34 T HN 0.233 nan 8.240 nan 0.000 0.444 35 Y N 1.086 121.333 120.300 -0.087 0.000 2.224 35 Y HA -0.049 4.500 4.550 -0.000 0.000 0.289 35 Y C 2.551 178.405 175.900 -0.077 0.000 1.146 35 Y CA -0.285 57.764 58.100 -0.085 0.000 1.182 35 Y CB -1.183 37.209 38.460 -0.114 0.000 0.983 35 Y HN 0.022 nan 8.280 nan 0.000 0.524 36 V N 0.073 120.034 119.914 0.077 0.000 2.358 36 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 36 V C 1.897 178.012 176.094 0.036 0.000 1.047 36 V CA 2.079 64.402 62.300 0.038 0.000 1.035 36 V CB -0.521 31.315 31.823 0.023 0.000 0.658 36 V HN 0.301 nan 8.190 nan 0.000 0.452 37 D N 0.168 120.576 120.400 0.013 0.000 2.117 37 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 37 D C 2.067 178.383 176.300 0.026 0.000 0.987 37 D CA 1.095 55.102 54.000 0.012 0.000 0.829 37 D CB -0.394 40.397 40.800 -0.015 0.000 0.961 37 D HN 0.367 nan 8.370 nan 0.000 0.460 38 N N 0.636 119.355 118.700 0.032 0.000 2.084 38 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 38 N C 1.907 177.444 175.510 0.044 0.000 1.030 38 N CA 0.328 53.405 53.050 0.045 0.000 0.849 38 N CB -0.629 37.901 38.487 0.071 0.000 1.012 38 N HN 0.146 nan 8.380 nan 0.000 0.423 39 L N 2.001 123.243 121.223 0.032 0.000 1.990 39 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 39 L C 1.607 178.511 176.870 0.057 0.000 1.072 39 L CA 1.795 56.636 54.840 0.002 0.000 0.755 39 L CB -1.049 40.961 42.059 -0.082 0.000 0.889 39 L HN 0.097 nan 8.230 nan 0.000 0.432 40 N N 0.055 118.807 118.700 0.087 0.000 2.094 40 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 40 N C 1.898 177.458 175.510 0.083 0.000 1.023 40 N CA 1.761 54.882 53.050 0.117 0.000 0.857 40 N CB -0.304 38.241 38.487 0.096 0.000 1.013 40 N HN 0.469 nan 8.380 nan 0.000 0.426 41 K N 0.589 121.025 120.400 0.060 0.000 2.155 41 K HA 0.084 4.404 4.320 -0.000 0.000 0.203 41 K C 1.852 178.486 176.600 0.058 0.000 1.052 41 K CA 0.522 56.840 56.287 0.051 0.000 0.948 41 K CB 0.050 32.573 32.500 0.039 0.000 0.728 41 K HN 0.082 nan 8.250 nan 0.000 0.448 42 L N 1.134 122.395 121.223 0.063 0.000 2.341 42 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 42 L C 2.051 178.978 176.870 0.095 0.000 1.115 42 L CA 0.440 55.322 54.840 0.070 0.000 0.820 42 L CB -0.202 41.894 42.059 0.062 0.000 0.944 42 L HN 0.300 nan 8.230 nan 0.000 0.452 43 I N -2.881 117.755 120.570 0.110 0.000 3.578 43 I HA 0.059 4.228 4.170 -0.000 0.000 0.295 43 I C 0.735 176.926 176.117 0.124 0.000 1.280 43 I CA -0.168 61.224 61.300 0.153 0.000 1.347 43 I CB 0.094 38.210 38.000 0.193 0.000 1.051 43 I HN -0.128 nan 8.210 nan 0.000 0.460 44 I N 3.662 124.286 120.570 0.090 0.000 2.618 44 I HA 0.145 4.315 4.170 -0.000 0.000 0.284 44 I C 1.518 177.668 176.117 0.056 0.000 1.146 44 I CA 1.072 62.411 61.300 0.065 0.000 1.425 44 I CB -0.076 37.953 38.000 0.049 0.000 1.383 44 I HN 0.570 nan 8.210 nan 0.000 0.562 45 G N 4.205 113.030 108.800 0.042 0.000 2.143 45 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 45 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 45 G C 0.319 175.236 174.900 0.028 0.000 0.991 45 G CA 0.530 45.647 45.100 0.029 0.000 0.689 45 G HN 0.932 nan 8.290 nan 0.000 0.522 46 T N -3.298 111.280 114.554 0.039 0.000 2.910 46 T HA 0.656 5.006 4.350 -0.000 0.000 0.287 46 T C 1.168 175.835 174.700 -0.054 0.000 1.050 46 T CA 0.287 62.400 62.100 0.022 0.000 1.011 46 T CB 1.546 70.485 68.868 0.120 0.000 1.195 46 T HN 0.380 nan 8.240 nan 0.000 0.540 47 E N -0.148 119.923 120.200 -0.214 0.000 2.478 47 E HA 0.045 4.395 4.350 -0.000 0.000 0.198 47 E C 0.338 176.683 176.600 -0.425 0.000 1.046 47 E CA 0.712 56.891 56.400 -0.367 0.000 0.870 47 E CB -0.494 28.874 29.700 -0.553 0.000 0.818 47 E HN 0.591 nan 8.360 nan 0.000 0.527 48 F N 1.161 121.135 119.950 0.041 0.000 2.695 48 F HA 0.235 4.762 4.527 -0.000 0.000 0.303 48 F C 1.924 177.765 175.800 0.069 0.000 1.091 48 F CA -0.413 57.620 58.000 0.054 0.000 1.300 48 F CB 0.151 39.186 39.000 0.058 0.000 1.071 48 F HN 0.005 nan 8.300 nan 0.000 0.578 49 E N 1.039 121.336 120.200 0.161 0.000 2.130 49 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 49 E C 0.718 177.375 176.600 0.094 0.000 0.998 49 E CA 1.677 58.148 56.400 0.119 0.000 0.806 49 E CB -0.137 29.599 29.700 0.061 0.000 0.738 49 E HN 0.492 nan 8.360 nan 0.000 0.459 50 N N -0.976 117.770 118.700 0.076 0.000 2.200 50 N HA 0.216 4.956 4.740 -0.000 0.000 0.224 50 N C -0.851 174.701 175.510 0.070 0.000 1.179 50 N CA -0.267 52.810 53.050 0.045 0.000 0.877 50 N CB 1.372 39.869 38.487 0.016 0.000 1.072 50 N HN 0.038 nan 8.380 nan 0.000 0.519 51 A N 1.134 124.039 122.820 0.142 0.000 2.332 51 A HA 0.264 4.584 4.320 -0.000 0.000 0.258 51 A C -0.107 177.580 177.584 0.171 0.000 1.087 51 A CA -0.511 51.626 52.037 0.166 0.000 0.802 51 A CB 0.169 19.338 19.000 0.282 0.000 1.042 51 A HN 0.397 nan 8.150 nan 0.000 0.489 52 D N 0.387 120.867 120.400 0.133 0.000 2.344 52 D HA 0.210 4.850 4.640 -0.000 0.000 0.244 52 D C 0.868 177.259 176.300 0.150 0.000 1.134 52 D CA -0.685 53.394 54.000 0.132 0.000 0.930 52 D CB 0.471 41.316 40.800 0.076 0.000 1.175 52 D HN 0.234 nan 8.370 nan 0.000 0.437 53 L N 1.560 122.880 121.223 0.162 0.000 2.013 53 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 53 L C 1.631 178.477 176.870 -0.040 0.000 1.073 53 L CA 1.941 56.796 54.840 0.024 0.000 0.753 53 L CB -0.963 41.090 42.059 -0.011 0.000 0.890 53 L HN 0.567 nan 8.230 nan 0.000 0.432 54 N N -1.684 117.006 118.700 -0.018 0.000 2.149 54 N HA -0.187 4.552 4.740 -0.000 0.000 0.188 54 N C 1.536 177.037 175.510 -0.016 0.000 1.019 54 N CA 1.819 54.847 53.050 -0.038 0.000 0.857 54 N CB -0.076 38.395 38.487 -0.027 0.000 0.997 54 N HN 0.451 nan 8.380 nan 0.000 0.426 55 T N 1.718 116.289 114.554 0.029 0.000 2.821 55 T HA -0.009 4.341 4.350 -0.000 0.000 0.267 55 T C 2.044 176.774 174.700 0.050 0.000 1.046 55 T CA 0.608 62.753 62.100 0.074 0.000 1.139 55 T CB -0.035 68.913 68.868 0.133 0.000 0.871 55 T HN 0.198 nan 8.240 nan 0.000 0.454 56 I N 0.828 121.378 120.570 -0.034 0.000 2.179 56 I HA -0.139 4.031 4.170 -0.000 0.000 0.242 56 I C 2.423 178.377 176.117 -0.271 0.000 1.088 56 I CA 0.958 62.071 61.300 -0.311 0.000 1.357 56 I CB -0.538 37.286 38.000 -0.293 0.000 1.051 56 I HN 0.087 nan 8.210 nan 0.000 0.409 57 V N 0.573 120.398 119.914 -0.150 0.000 2.407 57 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 57 V C 2.373 178.525 176.094 0.098 0.000 1.055 57 V CA 1.745 64.011 62.300 -0.056 0.000 1.049 57 V CB -0.765 30.977 31.823 -0.135 0.000 0.662 57 V HN 0.497 nan 8.190 nan 0.000 0.455 58 Q N -0.349 119.463 119.800 0.021 0.000 2.230 58 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 58 Q C 1.966 177.987 176.000 0.035 0.000 0.963 58 Q CA 0.972 56.794 55.803 0.032 0.000 0.866 58 Q CB 0.011 28.763 28.738 0.023 0.000 0.931 58 Q HN 0.627 nan 8.270 nan 0.000 0.452 59 K N 0.019 120.440 120.400 0.036 0.000 2.435 59 K HA 0.117 4.437 4.320 -0.000 0.000 0.199 59 K C 1.006 177.643 176.600 0.061 0.000 1.153 59 K CA 0.218 56.568 56.287 0.104 0.000 0.974 59 K CB 0.842 33.535 32.500 0.322 0.000 0.997 59 K HN 0.040 nan 8.250 nan 0.000 0.547 60 S N 1.192 116.758 115.700 -0.222 0.000 2.617 60 S HA 0.203 4.673 4.470 -0.000 0.000 0.259 60 S C 0.022 174.623 174.600 0.002 0.000 1.301 60 S CA -0.443 57.619 58.200 -0.231 0.000 0.984 60 S CB 0.999 63.888 63.200 -0.518 0.000 0.954 60 S HN 0.014 nan 8.310 nan 0.000 0.572 61 E N -0.851 119.383 120.200 0.056 0.000 2.446 61 E HA 0.578 4.928 4.350 -0.000 0.000 0.276 61 E C 0.575 177.243 176.600 0.114 0.000 0.969 61 E CA -0.297 56.130 56.400 0.045 0.000 0.800 61 E CB 1.184 30.896 29.700 0.020 0.000 1.341 61 E HN 1.080 nan 8.360 nan 0.000 0.460 62 G N 0.523 109.389 108.800 0.110 0.000 2.566 62 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.280 62 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.280 62 G C 0.896 175.885 174.900 0.148 0.000 1.225 62 G CA 0.685 45.858 45.100 0.121 0.000 0.966 62 G HN 0.730 nan 8.290 nan 0.000 0.560 63 G N -0.482 108.384 108.800 0.109 0.000 2.450 63 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.220 63 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.220 63 G C 1.897 176.835 174.900 0.063 0.000 1.130 63 G CA 1.594 46.750 45.100 0.093 0.000 0.760 63 G HN 0.777 nan 8.290 nan 0.000 0.557 64 I N -0.553 120.052 120.570 0.059 0.000 2.252 64 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 64 I C 2.386 178.468 176.117 -0.058 0.000 1.102 64 I CA 0.940 62.239 61.300 -0.002 0.000 1.385 64 I CB -0.219 37.780 38.000 -0.001 0.000 1.064 64 I HN 0.210 nan 8.210 nan 0.000 0.414 65 F N 2.209 122.092 119.950 -0.110 0.000 2.146 65 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 65 F C 2.318 178.060 175.800 -0.097 0.000 1.096 65 F CA 1.608 59.531 58.000 -0.128 0.000 1.275 65 F CB -0.422 38.521 39.000 -0.095 0.000 1.008 65 F HN 0.056 nan 8.300 nan 0.000 0.480 66 N N 0.997 119.644 118.700 -0.089 0.000 2.069 66 N HA -0.218 4.522 4.740 -0.000 0.000 0.191 66 N C 1.513 176.839 175.510 -0.307 0.000 1.031 66 N CA 1.642 54.606 53.050 -0.143 0.000 0.852 66 N CB -0.783 37.750 38.487 0.078 0.000 1.018 66 N HN 0.426 nan 8.380 nan 0.000 0.423 67 N N 0.691 119.266 118.700 -0.208 0.000 2.250 67 N HA 0.011 4.751 4.740 -0.000 0.000 0.181 67 N C 1.634 176.966 175.510 -0.296 0.000 1.017 67 N CA 0.913 53.846 53.050 -0.195 0.000 0.866 67 N CB -0.139 38.331 38.487 -0.028 0.000 0.985 67 N HN 0.208 nan 8.380 nan 0.000 0.429 68 A N 0.934 123.545 122.820 -0.349 0.000 1.898 68 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 68 A C 2.359 179.660 177.584 -0.472 0.000 1.181 68 A CA 1.762 53.566 52.037 -0.388 0.000 0.620 68 A CB -1.080 17.691 19.000 -0.382 0.000 0.819 68 A HN 0.336 nan 8.150 nan 0.000 0.442 69 G N -1.183 107.194 108.800 -0.704 0.000 2.418 69 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 69 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 69 G C 1.574 176.159 174.900 -0.525 0.000 1.158 69 G CA 0.923 45.581 45.100 -0.736 0.000 0.771 69 G HN 0.432 nan 8.290 nan 0.000 0.545 70 Q N 0.172 119.660 119.800 -0.520 0.000 2.167 70 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 70 Q C 2.806 178.705 176.000 -0.169 0.000 0.970 70 Q CA 1.487 57.016 55.803 -0.457 0.000 0.855 70 Q CB -0.690 27.352 28.738 -1.159 0.000 0.911 70 Q HN 0.435 nan 8.270 nan 0.000 0.438 71 T N 1.844 116.272 114.554 -0.210 0.000 2.701 71 T HA -0.133 4.217 4.350 -0.000 0.000 0.263 71 T C 1.897 176.565 174.700 -0.052 0.000 1.040 71 T CA 1.057 63.122 62.100 -0.059 0.000 1.147 71 T CB -0.339 68.462 68.868 -0.111 0.000 0.865 71 T HN 0.132 nan 8.240 nan 0.000 0.426 72 L N 2.003 123.126 121.223 -0.167 0.000 2.017 72 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 72 L C 2.066 178.837 176.870 -0.164 0.000 1.073 72 L CA 1.702 56.447 54.840 -0.159 0.000 0.745 72 L CB -0.914 41.004 42.059 -0.235 0.000 0.894 72 L HN 0.101 nan 8.230 nan 0.000 0.432 73 N N -0.425 118.081 118.700 -0.323 0.000 2.036 73 N HA -0.250 4.489 4.740 -0.000 0.000 0.195 73 N C 1.876 177.148 175.510 -0.397 0.000 1.037 73 N CA 2.150 54.862 53.050 -0.564 0.000 0.855 73 N CB -0.544 37.130 38.487 -1.354 0.000 1.033 73 N HN 0.576 nan 8.380 nan 0.000 0.423 74 H N 0.256 119.240 119.070 -0.144 0.000 2.423 74 H HA 0.072 4.628 4.556 -0.000 0.000 0.297 74 H C 1.677 177.115 175.328 0.183 0.000 1.075 74 H CA 0.977 57.048 56.048 0.039 0.000 1.342 74 H CB -0.044 29.803 29.762 0.142 0.000 1.395 74 H HN 0.214 nan 8.280 nan 0.000 0.530 75 N N 0.256 119.116 118.700 0.266 0.000 2.120 75 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 75 N C 1.731 177.363 175.510 0.203 0.000 1.024 75 N CA 0.927 54.126 53.050 0.248 0.000 0.852 75 N CB -0.241 38.327 38.487 0.136 0.000 1.003 75 N HN 0.325 nan 8.380 nan 0.000 0.424 76 L N -0.958 120.356 121.223 0.152 0.000 2.179 76 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 76 L C 2.181 179.124 176.870 0.123 0.000 1.096 76 L CA 0.698 55.633 54.840 0.158 0.000 0.779 76 L CB -0.438 41.776 42.059 0.258 0.000 0.922 76 L HN 0.141 nan 8.230 nan 0.000 0.443 77 Y N 0.446 120.719 120.300 -0.045 0.000 2.114 77 Y HA -0.252 4.298 4.550 -0.000 0.000 0.284 77 Y C 2.281 178.051 175.900 -0.217 0.000 1.143 77 Y CA 1.533 59.519 58.100 -0.190 0.000 1.135 77 Y CB -0.492 37.885 38.460 -0.138 0.000 0.980 77 Y HN -0.046 nan 8.280 nan 0.000 0.499 78 F N -0.101 119.988 119.950 0.232 0.000 2.216 78 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 78 F C 2.389 178.279 175.800 0.151 0.000 1.085 78 F CA 1.409 59.544 58.000 0.226 0.000 1.326 78 F CB -0.426 38.760 39.000 0.311 0.000 1.027 78 F HN 0.177 nan 8.300 nan 0.000 0.497 79 T N -2.448 112.231 114.554 0.210 0.000 3.129 79 T HA -0.078 4.272 4.350 -0.000 0.000 0.251 79 T C 1.429 176.137 174.700 0.013 0.000 1.117 79 T CA 0.285 62.464 62.100 0.131 0.000 1.034 79 T CB -0.260 68.667 68.868 0.098 0.000 0.968 79 T HN 0.505 nan 8.240 nan 0.000 0.526 80 Q N -0.213 119.459 119.800 -0.213 0.000 2.360 80 Q HA 0.234 4.574 4.340 -0.000 0.000 0.202 80 Q C -0.619 175.155 176.000 -0.376 0.000 0.915 80 Q CA -0.219 55.373 55.803 -0.350 0.000 0.943 80 Q CB -0.064 28.369 28.738 -0.509 0.000 1.064 80 Q HN 0.466 nan 8.270 nan 0.000 0.511 81 F N 1.225 121.154 119.950 -0.036 0.000 2.458 81 F HA 0.646 5.173 4.527 -0.000 0.000 0.330 81 F C 0.326 176.076 175.800 -0.084 0.000 1.082 81 F CA -0.966 56.961 58.000 -0.123 0.000 0.995 81 F CB 1.419 40.284 39.000 -0.224 0.000 1.170 81 F HN -0.132 nan 8.300 nan 0.000 0.478 82 R N 1.563 122.106 120.500 0.071 0.000 2.561 82 R HA 0.335 4.675 4.340 -0.000 0.000 0.266 82 R C -3.056 173.215 176.300 -0.049 0.000 1.091 82 R CA -1.872 54.228 56.100 0.000 0.000 0.927 82 R CB 2.152 32.497 30.300 0.075 0.000 1.240 82 R HN 0.282 nan 8.270 nan 0.000 0.449 83 P HA 0.067 nan 4.420 nan 0.000 0.272 83 P C 0.439 177.735 177.300 -0.006 0.000 1.240 83 P CA 0.282 63.343 63.100 -0.064 0.000 0.791 83 P CB 0.516 32.177 31.700 -0.065 0.000 0.978 84 G N 0.359 109.161 108.800 0.004 0.000 2.305 84 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.287 84 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.287 84 G C 0.458 175.387 174.900 0.049 0.000 1.036 84 G CA 0.451 45.567 45.100 0.027 0.000 0.887 84 G HN 0.531 nan 8.290 nan 0.000 0.505 85 K N -0.923 119.515 120.400 0.063 0.000 4.260 85 K HA 0.729 5.049 4.320 -0.000 0.000 0.295 85 K C 1.741 178.430 176.600 0.147 0.000 1.029 85 K CA 0.635 56.982 56.287 0.099 0.000 1.752 85 K CB -0.607 31.948 32.500 0.092 0.000 3.226 85 K HN 1.379 nan 8.250 nan 0.000 0.891 86 G N 0.271 109.190 108.800 0.198 0.000 2.550 86 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.277 86 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.277 86 G C 0.583 175.724 174.900 0.402 0.000 1.190 86 G CA 0.715 46.005 45.100 0.316 0.000 0.971 86 G HN 1.134 nan 8.290 nan 0.000 0.559 87 G N -1.039 107.962 108.800 0.334 0.000 2.539 87 G HA2 0.382 4.342 3.960 -0.000 0.000 0.256 87 G HA3 0.382 4.342 3.960 -0.000 0.000 0.256 87 G C 0.486 175.473 174.900 0.145 0.000 1.233 87 G CA 1.859 47.090 45.100 0.218 0.000 0.936 87 G HN 2.801 nan 8.290 nan 0.000 0.571 88 A N 0.711 123.397 122.820 -0.222 0.000 2.384 88 A HA 0.940 5.260 4.320 -0.000 0.000 0.312 88 A C -2.393 174.538 177.584 -1.088 0.000 1.113 88 A CA -0.577 50.880 52.037 -0.966 0.000 0.779 88 A CB 1.790 20.313 19.000 -0.794 0.000 1.307 88 A HN 0.923 nan 8.150 nan 0.000 0.436 89 P HA 0.328 nan 4.420 nan 0.000 0.278 89 P C -0.919 176.036 177.300 -0.574 0.000 1.238 89 P CA -0.128 62.315 63.100 -1.094 0.000 0.794 89 P CB 1.076 31.922 31.700 -1.424 0.000 0.955 90 K N 0.416 120.641 120.400 -0.292 0.000 2.307 90 K HA 0.675 4.995 4.320 -0.000 0.000 0.239 90 K C 0.625 177.156 176.600 -0.114 0.000 1.083 90 K CA -0.526 55.652 56.287 -0.182 0.000 0.913 90 K CB -0.117 32.320 32.500 -0.105 0.000 1.322 90 K HN 0.522 nan 8.250 nan 0.000 0.514 91 G N 1.000 109.761 108.800 -0.066 0.000 2.582 91 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.300 91 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.300 91 G C 0.679 175.574 174.900 -0.010 0.000 1.300 91 G CA 0.953 46.040 45.100 -0.022 0.000 0.959 91 G HN 0.851 nan 8.290 nan 0.000 0.548 92 K N -1.157 119.275 120.400 0.054 0.000 2.032 92 K HA -0.179 4.141 4.320 -0.000 0.000 0.218 92 K C 2.709 179.372 176.600 0.105 0.000 1.054 92 K CA 2.354 58.721 56.287 0.132 0.000 0.941 92 K CB -0.370 32.268 32.500 0.230 0.000 0.720 92 K HN 0.376 nan 8.250 nan 0.000 0.449 93 L N 0.659 121.889 121.223 0.013 0.000 2.017 93 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 93 L C 2.203 178.892 176.870 -0.301 0.000 1.073 93 L CA 2.382 57.015 54.840 -0.345 0.000 0.745 93 L CB -1.255 40.627 42.059 -0.296 0.000 0.894 93 L HN 0.367 nan 8.230 nan 0.000 0.432 94 G N -1.223 107.425 108.800 -0.254 0.000 2.469 94 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 94 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 94 G C 1.458 176.242 174.900 -0.194 0.000 1.136 94 G CA 0.910 45.828 45.100 -0.303 0.000 0.759 94 G HN 0.551 nan 8.290 nan 0.000 0.562 95 E N 0.446 120.578 120.200 -0.115 0.000 2.047 95 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 95 E C 2.981 179.551 176.600 -0.050 0.000 0.987 95 E CA 0.676 57.038 56.400 -0.062 0.000 0.799 95 E CB -0.201 29.486 29.700 -0.021 0.000 0.752 95 E HN 0.397 nan 8.360 nan 0.000 0.449 96 A N 1.257 124.046 122.820 -0.051 0.000 1.972 96 A HA -0.172 4.147 4.320 -0.000 0.000 0.219 96 A C 2.146 179.703 177.584 -0.045 0.000 1.169 96 A CA 1.034 53.051 52.037 -0.033 0.000 0.635 96 A CB -0.568 18.422 19.000 -0.017 0.000 0.810 96 A HN 0.149 nan 8.150 nan 0.000 0.446 97 I N -0.348 120.164 120.570 -0.097 0.000 2.315 97 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 97 I C 1.743 177.925 176.117 0.108 0.000 1.117 97 I CA 1.358 62.653 61.300 -0.008 0.000 1.404 97 I CB -0.288 37.547 38.000 -0.275 0.000 1.071 97 I HN 0.236 nan 8.210 nan 0.000 0.419 98 D N 0.627 121.037 120.400 0.017 0.000 2.123 98 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 98 D C 2.096 178.415 176.300 0.032 0.000 0.976 98 D CA 1.035 55.059 54.000 0.039 0.000 0.831 98 D CB -0.162 40.636 40.800 -0.003 0.000 0.974 98 D HN 0.177 nan 8.370 nan 0.000 0.469 99 K N 0.410 120.810 120.400 -0.000 0.000 2.057 99 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 99 K C 1.849 178.414 176.600 -0.059 0.000 1.050 99 K CA 1.020 57.295 56.287 -0.020 0.000 0.935 99 K CB 0.145 32.633 32.500 -0.020 0.000 0.715 99 K HN 0.156 nan 8.250 nan 0.000 0.439 100 Q N -1.433 118.301 119.800 -0.109 0.000 2.354 100 Q HA -0.015 4.324 4.340 -0.000 0.000 0.203 100 Q C 1.036 176.730 176.000 -0.510 0.000 0.933 100 Q CA 0.751 56.362 55.803 -0.320 0.000 0.901 100 Q CB 0.363 28.839 28.738 -0.436 0.000 1.007 100 Q HN 0.258 nan 8.270 nan 0.000 0.495 101 F N -1.771 118.199 119.950 0.033 0.000 2.746 101 F HA 0.319 4.846 4.527 -0.000 0.000 0.313 101 F C 1.459 177.290 175.800 0.052 0.000 1.095 101 F CA 0.523 58.568 58.000 0.074 0.000 1.224 101 F CB 1.251 40.340 39.000 0.148 0.000 1.060 101 F HN 0.113 nan 8.300 nan 0.000 0.584 102 G N 0.461 109.352 108.800 0.152 0.000 2.420 102 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.221 102 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.221 102 G C 0.271 175.225 174.900 0.091 0.000 1.117 102 G CA 0.172 45.329 45.100 0.095 0.000 0.657 102 G HN 0.850 nan 8.290 nan 0.000 0.512 103 S N -1.533 114.246 115.700 0.132 0.000 2.611 103 S HA 0.562 5.031 4.470 -0.000 0.000 0.270 103 S C 0.201 174.888 174.600 0.145 0.000 1.131 103 S CA 0.414 58.676 58.200 0.103 0.000 0.826 103 S CB 0.765 64.000 63.200 0.058 0.000 1.095 103 S HN 1.385 nan 8.310 nan 0.000 0.461 104 F N 2.061 121.974 119.950 -0.061 0.000 2.134 104 F HA 0.061 4.588 4.527 -0.000 0.000 0.299 104 F C 1.933 177.678 175.800 -0.092 0.000 1.097 104 F CA 2.201 60.142 58.000 -0.098 0.000 1.264 104 F CB -0.690 38.190 39.000 -0.200 0.000 1.001 104 F HN 0.773 nan 8.300 nan 0.000 0.479 105 E N 0.323 120.376 120.200 -0.246 0.000 2.077 105 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 105 E C 2.074 178.504 176.600 -0.284 0.000 0.989 105 E CA 1.463 57.643 56.400 -0.366 0.000 0.800 105 E CB -0.384 29.207 29.700 -0.182 0.000 0.746 105 E HN 0.199 nan 8.360 nan 0.000 0.452 106 K N 0.298 120.630 120.400 -0.114 0.000 2.097 106 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 106 K C 1.805 178.369 176.600 -0.061 0.000 1.049 106 K CA 1.005 57.267 56.287 -0.041 0.000 0.933 106 K CB -0.530 32.010 32.500 0.067 0.000 0.717 106 K HN 0.206 nan 8.250 nan 0.000 0.442 107 F N 1.065 120.870 119.950 -0.242 0.000 2.146 107 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 107 F C 1.568 177.113 175.800 -0.425 0.000 1.096 107 F CA 1.557 59.283 58.000 -0.456 0.000 1.275 107 F CB -0.150 38.501 39.000 -0.581 0.000 1.008 107 F HN -0.061 nan 8.300 nan 0.000 0.480 108 K N 0.560 120.413 120.400 -0.912 0.000 2.009 108 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 108 K C 2.060 178.356 176.600 -0.507 0.000 1.049 108 K CA 2.204 57.823 56.287 -1.114 0.000 0.929 108 K CB -0.383 31.284 32.500 -1.388 0.000 0.714 108 K HN 0.569 nan 8.250 nan 0.000 0.440 109 E N 0.598 120.584 120.200 -0.357 0.000 2.153 109 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 109 E C 1.832 178.369 176.600 -0.105 0.000 0.988 109 E CA 1.044 57.343 56.400 -0.168 0.000 0.811 109 E CB -0.101 29.523 29.700 -0.127 0.000 0.746 109 E HN 0.344 nan 8.360 nan 0.000 0.466 110 E N 0.182 120.300 120.200 -0.136 0.000 2.107 110 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 110 E C 1.604 178.170 176.600 -0.058 0.000 0.982 110 E CA 0.651 57.018 56.400 -0.055 0.000 0.809 110 E CB -0.100 29.608 29.700 0.013 0.000 0.756 110 E HN 0.279 nan 8.360 nan 0.000 0.459 111 F N 1.538 121.281 119.950 -0.345 0.000 2.113 111 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 111 F C 2.067 177.838 175.800 -0.049 0.000 1.103 111 F CA 1.267 59.113 58.000 -0.256 0.000 1.248 111 F CB 0.015 38.762 39.000 -0.421 0.000 0.999 111 F HN 0.023 nan 8.300 nan 0.000 0.475 112 N N -0.240 118.569 118.700 0.181 0.000 2.069 112 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 112 N C 1.779 177.297 175.510 0.013 0.000 1.031 112 N CA 2.100 55.239 53.050 0.149 0.000 0.852 112 N CB -1.085 37.497 38.487 0.159 0.000 1.018 112 N HN 0.242 nan 8.380 nan 0.000 0.423 113 T N 1.083 115.630 114.554 -0.011 0.000 2.720 113 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 113 T C 1.960 176.636 174.700 -0.041 0.000 1.037 113 T CA 1.382 63.468 62.100 -0.022 0.000 1.144 113 T CB -0.362 68.498 68.868 -0.014 0.000 0.864 113 T HN 0.359 nan 8.240 nan 0.000 0.444 114 A N 1.329 124.103 122.820 -0.077 0.000 1.902 114 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 114 A C 2.624 180.135 177.584 -0.122 0.000 1.181 114 A CA 1.837 53.812 52.037 -0.104 0.000 0.623 114 A CB -1.280 17.615 19.000 -0.176 0.000 0.818 114 A HN 0.519 nan 8.150 nan 0.000 0.443 115 G N -1.506 107.197 108.800 -0.160 0.000 2.421 115 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.217 115 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.217 115 G C 1.498 176.351 174.900 -0.078 0.000 1.143 115 G CA 1.527 46.551 45.100 -0.127 0.000 0.784 115 G HN 0.442 nan 8.290 nan 0.000 0.541 116 T N 0.935 115.453 114.554 -0.060 0.000 2.942 116 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 116 T C 2.638 177.330 174.700 -0.013 0.000 1.062 116 T CA 1.740 63.812 62.100 -0.047 0.000 1.139 116 T CB -0.286 68.558 68.868 -0.040 0.000 0.883 116 T HN 0.515 nan 8.240 nan 0.000 0.468 117 T N -0.028 114.524 114.554 -0.003 0.000 3.100 117 T HA 0.276 4.626 4.350 -0.000 0.000 0.253 117 T C 0.748 175.482 174.700 0.057 0.000 1.118 117 T CA -0.198 61.921 62.100 0.031 0.000 1.058 117 T CB -0.413 68.466 68.868 0.018 0.000 0.953 117 T HN 0.245 nan 8.240 nan 0.000 0.515 118 L N 2.464 123.701 121.223 0.023 0.000 2.485 118 L HA 0.346 4.686 4.340 -0.000 0.000 0.279 118 L C -0.401 176.499 176.870 0.049 0.000 1.124 118 L CA -0.852 54.006 54.840 0.030 0.000 0.888 118 L CB -0.017 42.032 42.059 -0.017 0.000 1.217 118 L HN 0.201 nan 8.230 nan 0.000 0.464 119 F N 5.783 125.700 119.950 -0.055 0.000 2.504 119 F HA 0.507 5.033 4.527 -0.000 0.000 0.369 119 F C 0.974 176.715 175.800 -0.099 0.000 1.082 119 F CA 1.094 59.056 58.000 -0.065 0.000 1.216 119 F CB 0.351 39.321 39.000 -0.050 0.000 1.108 119 F HN 0.734 nan 8.300 nan 0.000 0.554 120 G N 3.367 111.733 108.800 -0.723 0.000 2.527 120 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.227 120 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.227 120 G C -0.755 173.850 174.900 -0.492 0.000 1.291 120 G CA -0.458 44.284 45.100 -0.596 0.000 0.904 120 G HN 0.816 nan 8.290 nan 0.000 0.577 121 S N 0.374 115.705 115.700 -0.614 0.000 2.586 121 S HA 0.816 5.286 4.470 -0.000 0.000 0.274 121 S C 0.745 174.962 174.600 -0.638 0.000 1.281 121 S CA 0.904 58.525 58.200 -0.966 0.000 1.035 121 S CB 1.180 63.247 63.200 -1.888 0.000 0.962 121 S HN 2.280 nan 8.310 nan 0.000 0.512 122 G N 0.479 108.992 108.800 -0.478 0.000 2.323 122 G HA2 0.421 4.381 3.960 -0.000 0.000 0.291 122 G HA3 0.421 4.381 3.960 -0.000 0.000 0.291 122 G C -2.626 172.291 174.900 0.030 0.000 1.278 122 G CA -0.906 44.227 45.100 0.055 0.000 0.860 122 G HN 0.559 nan 8.290 nan 0.000 0.504 123 W N -1.154 120.219 121.300 0.122 0.000 3.032 123 W HA 0.636 5.296 4.660 -0.000 0.000 0.335 123 W C -0.601 175.881 176.519 -0.061 0.000 1.154 123 W CA -0.752 56.600 57.345 0.011 0.000 1.204 123 W CB 2.287 31.794 29.460 0.077 0.000 1.416 123 W HN 0.474 nan 8.180 nan 0.000 0.521 124 V N 3.040 122.937 119.914 -0.028 0.000 2.384 124 V HA 0.589 4.709 4.120 -0.000 0.000 0.287 124 V C -1.680 174.263 176.094 -0.252 0.000 1.020 124 V CA -0.701 61.468 62.300 -0.218 0.000 0.850 124 V CB 0.476 31.953 31.823 -0.577 0.000 0.987 124 V HN 0.620 nan 8.190 nan 0.000 0.436 125 W N 5.628 126.979 121.300 0.085 0.000 2.632 125 W HA 0.637 5.297 4.660 -0.000 0.000 0.328 125 W C -0.600 176.153 176.519 0.389 0.000 1.044 125 W CA -0.775 56.720 57.345 0.250 0.000 1.225 125 W CB 2.100 31.662 29.460 0.171 0.000 1.396 125 W HN 0.505 nan 8.180 nan 0.000 0.499 126 L N 3.970 125.658 121.223 0.774 0.000 2.265 126 L HA 0.836 5.176 4.340 -0.000 0.000 0.289 126 L C -0.314 176.841 176.870 0.476 0.000 1.033 126 L CA -0.211 55.004 54.840 0.624 0.000 0.814 126 L CB 0.194 42.513 42.059 0.433 0.000 1.203 126 L HN 0.434 nan 8.230 nan 0.000 0.423 127 A N 3.466 126.512 122.820 0.378 0.000 2.435 127 A HA 0.957 5.277 4.320 -0.000 0.000 0.296 127 A C -0.821 176.904 177.584 0.236 0.000 1.147 127 A CA -0.018 52.175 52.037 0.260 0.000 0.775 127 A CB 1.675 20.785 19.000 0.184 0.000 1.340 127 A HN 0.925 nan 8.150 nan 0.000 0.427 128 S N -0.051 115.770 115.700 0.201 0.000 2.564 128 S HA 0.696 5.166 4.470 -0.000 0.000 0.274 128 S C -1.149 173.530 174.600 0.131 0.000 1.124 128 S CA -0.426 57.904 58.200 0.216 0.000 0.869 128 S CB 1.640 65.065 63.200 0.374 0.000 1.105 128 S HN 0.944 nan 8.310 nan 0.000 0.472 129 D N 0.998 121.462 120.400 0.106 0.000 2.529 129 D HA 0.621 5.261 4.640 -0.000 0.000 0.273 129 D C 1.474 177.790 176.300 0.027 0.000 1.197 129 D CA -0.380 53.653 54.000 0.056 0.000 1.070 129 D CB 0.270 41.098 40.800 0.047 0.000 1.134 129 D HN 0.663 nan 8.370 nan 0.000 0.590 130 A N -0.140 122.684 122.820 0.006 0.000 2.032 130 A HA -0.254 4.066 4.320 -0.000 0.000 0.221 130 A C 1.598 179.164 177.584 -0.030 0.000 1.165 130 A CA 1.700 53.727 52.037 -0.017 0.000 0.645 130 A CB -1.189 17.803 19.000 -0.013 0.000 0.807 130 A HN 0.688 nan 8.150 nan 0.000 0.453 131 N N -1.591 117.103 118.700 -0.010 0.000 2.398 131 N HA 0.309 5.049 4.740 -0.000 0.000 0.188 131 N C 0.958 176.462 175.510 -0.010 0.000 1.122 131 N CA 0.549 53.591 53.050 -0.013 0.000 0.866 131 N CB 0.259 38.748 38.487 0.004 0.000 0.970 131 N HN 0.601 nan 8.380 nan 0.000 0.462 132 G N 1.086 109.886 108.800 0.001 0.000 2.157 132 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.239 132 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.239 132 G C 0.043 175.083 174.900 0.234 0.000 0.982 132 G CA -0.368 44.771 45.100 0.065 0.000 0.650 132 G HN 0.270 nan 8.290 nan 0.000 0.527 133 K N 0.890 121.373 120.400 0.137 0.000 2.379 133 K HA 0.453 4.772 4.320 -0.000 0.000 0.284 133 K C 0.627 177.319 176.600 0.154 0.000 1.044 133 K CA -0.319 56.036 56.287 0.114 0.000 0.974 133 K CB 0.059 32.598 32.500 0.065 0.000 0.962 133 K HN 0.321 nan 8.250 nan 0.000 0.474 134 L N 3.177 124.485 121.223 0.142 0.000 2.334 134 L HA 0.288 4.628 4.340 -0.000 0.000 0.277 134 L C 0.303 177.312 176.870 0.231 0.000 1.075 134 L CA -0.442 54.520 54.840 0.204 0.000 0.804 134 L CB 1.516 43.715 42.059 0.232 0.000 1.174 134 L HN 0.738 nan 8.230 nan 0.000 0.438 135 S N 2.221 118.112 115.700 0.318 0.000 2.579 135 S HA 0.688 5.158 4.470 -0.000 0.000 0.272 135 S C -0.928 173.932 174.600 0.434 0.000 1.141 135 S CA -0.869 57.534 58.200 0.339 0.000 0.843 135 S CB 1.793 65.124 63.200 0.218 0.000 1.122 135 S HN 0.434 nan 8.310 nan 0.000 0.468 136 I N 2.039 122.865 120.570 0.427 0.000 2.330 136 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 136 I C -0.494 175.779 176.117 0.259 0.000 1.001 136 I CA -0.425 61.110 61.300 0.393 0.000 1.193 136 I CB 1.378 39.589 38.000 0.352 0.000 1.345 136 I HN 0.593 nan 8.210 nan 0.000 0.461 137 E N 6.851 127.211 120.200 0.268 0.000 2.151 137 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 137 E C -0.863 175.855 176.600 0.196 0.000 0.936 137 E CA -0.739 55.796 56.400 0.225 0.000 0.777 137 E CB 1.838 31.692 29.700 0.257 0.000 1.108 137 E HN 0.395 nan 8.360 nan 0.000 0.401 138 K N 2.573 123.056 120.400 0.139 0.000 2.268 138 K HA 0.206 4.526 4.320 -0.000 0.000 0.276 138 K C -0.217 176.486 176.600 0.172 0.000 1.080 138 K CA -0.363 55.993 56.287 0.114 0.000 0.910 138 K CB 1.020 33.559 32.500 0.064 0.000 1.163 138 K HN 0.229 nan 8.250 nan 0.000 0.465 139 E N 4.915 125.271 120.200 0.261 0.000 2.073 139 E HA 0.192 4.542 4.350 -0.000 0.000 0.269 139 E C -2.419 174.360 176.600 0.299 0.000 0.917 139 E CA -2.242 54.339 56.400 0.301 0.000 0.757 139 E CB 1.150 31.105 29.700 0.426 0.000 1.111 139 E HN 0.366 nan 8.360 nan 0.000 0.410 140 P HA 0.002 nan 4.420 nan 0.000 0.271 140 P C 0.398 177.850 177.300 0.254 0.000 1.216 140 P CA -0.090 63.107 63.100 0.163 0.000 0.776 140 P CB 0.814 32.575 31.700 0.101 0.000 0.881 141 N N 1.653 120.479 118.700 0.211 0.000 1.758 141 N HA -0.298 4.442 4.740 -0.000 0.000 0.152 141 N C 1.075 177.049 175.510 0.774 0.000 0.558 141 N CA 2.484 55.776 53.050 0.403 0.000 1.229 141 N CB -1.994 36.661 38.487 0.280 0.000 1.337 141 N HN 0.580 nan 8.380 nan 0.000 0.432 142 A N 1.235 124.363 122.820 0.513 0.000 2.345 142 A HA 0.484 4.804 4.320 -0.000 0.000 0.225 142 A C 1.134 178.799 177.584 0.135 0.000 1.243 142 A CA 0.812 53.003 52.037 0.257 0.000 0.875 142 A CB -0.654 18.340 19.000 -0.009 0.000 0.929 142 A HN 0.729 nan 8.150 nan 0.000 0.502 143 G N 0.086 109.087 108.800 0.336 0.000 2.484 143 G HA2 0.316 4.275 3.960 -0.000 0.000 0.235 143 G HA3 0.316 4.275 3.960 -0.000 0.000 0.235 143 G C -0.344 174.621 174.900 0.109 0.000 1.282 143 G CA 0.045 45.329 45.100 0.306 0.000 0.857 143 G HN 0.492 nan 8.290 nan 0.000 0.571 144 N N 0.874 119.577 118.700 0.006 0.000 2.324 144 N HA 0.411 5.151 4.740 -0.000 0.000 0.285 144 N C -2.041 173.308 175.510 -0.268 0.000 1.076 144 N CA -1.501 51.345 53.050 -0.339 0.000 0.864 144 N CB 2.494 40.709 38.487 -0.453 0.000 1.632 144 N HN 0.056 nan 8.380 nan 0.000 0.478 145 P HA -0.151 nan 4.420 nan 0.000 0.220 145 P C 1.291 178.498 177.300 -0.156 0.000 1.144 145 P CA 0.842 63.820 63.100 -0.202 0.000 0.800 145 P CB 0.074 31.660 31.700 -0.189 0.000 0.772 146 V N -1.498 118.289 119.914 -0.213 0.000 2.720 146 V HA -0.186 3.933 4.120 -0.000 0.000 0.256 146 V C 2.381 178.436 176.094 -0.065 0.000 1.082 146 V CA 1.773 63.993 62.300 -0.132 0.000 1.101 146 V CB -1.536 30.197 31.823 -0.150 0.000 0.693 146 V HN -0.022 nan 8.190 nan 0.000 0.479 147 R N 0.912 121.387 120.500 -0.042 0.000 2.189 147 R HA -0.048 4.292 4.340 -0.000 0.000 0.223 147 R C 1.846 178.134 176.300 -0.021 0.000 1.092 147 R CA 1.326 57.422 56.100 -0.006 0.000 0.989 147 R CB -0.122 30.192 30.300 0.023 0.000 0.876 147 R HN 0.513 nan 8.270 nan 0.000 0.457 148 K N -1.247 119.139 120.400 -0.024 0.000 2.372 148 K HA 0.260 4.580 4.320 -0.000 0.000 0.200 148 K C 0.494 177.088 176.600 -0.009 0.000 1.022 148 K CA 0.572 56.852 56.287 -0.012 0.000 1.125 148 K CB 1.175 33.676 32.500 0.001 0.000 0.855 148 K HN 0.317 nan 8.250 nan 0.000 0.524 149 G N 0.973 109.763 108.800 -0.018 0.000 2.148 149 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.254 149 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.254 149 G C -0.014 174.878 174.900 -0.013 0.000 0.981 149 G CA 0.038 45.130 45.100 -0.014 0.000 0.670 149 G HN 0.181 nan 8.290 nan 0.000 0.528 150 L N -0.489 120.722 121.223 -0.020 0.000 2.431 150 L HA 0.521 4.861 4.340 -0.000 0.000 0.260 150 L C 0.512 177.362 176.870 -0.033 0.000 1.098 150 L CA -1.086 53.750 54.840 -0.007 0.000 0.800 150 L CB 1.008 43.074 42.059 0.012 0.000 1.210 150 L HN 0.135 nan 8.230 nan 0.000 0.465 151 N N 1.998 120.699 118.700 0.002 0.000 2.457 151 N HA 0.290 5.030 4.740 -0.000 0.000 0.250 151 N C -2.585 172.923 175.510 -0.003 0.000 0.982 151 N CA -1.817 51.229 53.050 -0.006 0.000 0.941 151 N CB 1.176 39.687 38.487 0.040 0.000 1.120 151 N HN 0.157 nan 8.380 nan 0.000 0.505 152 P HA 0.095 nan 4.420 nan 0.000 0.276 152 P C 0.149 177.509 177.300 0.100 0.000 1.253 152 P CA -0.034 62.965 63.100 -0.168 0.000 0.766 152 P CB 1.150 32.390 31.700 -0.765 0.000 0.845 153 L N 2.861 124.255 121.223 0.286 0.000 2.347 153 L HA 0.275 4.615 4.340 -0.000 0.000 0.196 153 L C 0.877 177.915 176.870 0.279 0.000 1.072 153 L CA 0.525 55.522 54.840 0.262 0.000 0.817 153 L CB -0.154 42.040 42.059 0.225 0.000 1.029 153 L HN 0.255 nan 8.230 nan 0.000 0.478 154 L N 0.295 121.720 121.223 0.338 0.000 2.438 154 L HA 0.776 5.116 4.340 -0.000 0.000 0.270 154 L C -0.673 176.174 176.870 -0.039 0.000 0.972 154 L CA -0.197 54.682 54.840 0.066 0.000 0.831 154 L CB 1.802 43.762 42.059 -0.166 0.000 1.273 154 L HN -0.039 nan 8.230 nan 0.000 0.405 155 G N 3.741 112.240 108.800 -0.503 0.000 2.566 155 G HA2 0.613 4.573 3.960 -0.000 0.000 0.311 155 G HA3 0.613 4.573 3.960 -0.000 0.000 0.311 155 G C -1.730 173.145 174.900 -0.042 0.000 1.322 155 G CA -0.291 44.136 45.100 -1.122 0.000 0.969 155 G HN 0.266 nan 8.290 nan 0.000 0.490 156 F N 1.277 121.147 119.950 -0.132 0.000 2.444 156 F HA 0.376 4.903 4.527 -0.000 0.000 0.342 156 F C -0.006 175.631 175.800 -0.271 0.000 1.121 156 F CA -1.911 56.090 58.000 0.002 0.000 0.997 156 F CB 2.242 41.227 39.000 -0.025 0.000 1.130 156 F HN 0.323 nan 8.300 nan 0.000 0.454 157 D N 2.677 122.841 120.400 -0.393 0.000 2.317 157 D HA 0.257 4.897 4.640 -0.000 0.000 0.252 157 D C 0.532 176.536 176.300 -0.493 0.000 1.174 157 D CA 0.041 53.285 54.000 -1.259 0.000 0.866 157 D CB 1.331 41.104 40.800 -1.713 0.000 1.127 157 D HN 0.328 nan 8.370 nan 0.000 0.467 158 V N 1.500 121.162 119.914 -0.421 0.000 3.271 158 V HA 0.390 4.510 4.120 -0.000 0.000 0.327 158 V C 0.182 176.192 176.094 -0.141 0.000 1.389 158 V CA -0.925 61.309 62.300 -0.111 0.000 1.156 158 V CB -1.062 30.705 31.823 -0.094 0.000 1.103 158 V HN 0.269 nan 8.190 nan 0.000 0.453 159 W N 1.732 122.667 121.300 -0.609 0.000 2.210 159 W HA 0.353 5.013 4.660 -0.000 0.000 0.330 159 W C 1.539 177.559 176.519 -0.831 0.000 1.334 159 W CA 0.045 56.967 57.345 -0.705 0.000 1.227 159 W CB 0.477 29.312 29.460 -1.041 0.000 1.178 159 W HN 0.261 nan 8.180 nan 0.000 0.560 160 E N 0.792 120.652 120.200 -0.567 0.000 2.209 160 E HA -0.293 4.057 4.350 -0.000 0.000 0.196 160 E C 1.906 178.035 176.600 -0.785 0.000 0.993 160 E CA 1.591 57.482 56.400 -0.848 0.000 0.819 160 E CB -0.238 29.151 29.700 -0.518 0.000 0.745 160 E HN 0.659 nan 8.360 nan 0.000 0.477 161 H N -0.748 118.060 119.070 -0.436 0.000 2.518 161 H HA 0.127 4.683 4.556 -0.000 0.000 0.289 161 H C 1.872 176.888 175.328 -0.521 0.000 1.051 161 H CA 0.678 56.464 56.048 -0.438 0.000 1.280 161 H CB -0.011 29.407 29.762 -0.573 0.000 1.380 161 H HN 0.126 nan 8.280 nan 0.000 0.566 162 A N 1.278 123.827 122.820 -0.452 0.000 2.014 162 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 162 A C 1.494 178.998 177.584 -0.133 0.000 1.163 162 A CA 1.186 53.098 52.037 -0.209 0.000 0.652 162 A CB -0.591 18.343 19.000 -0.109 0.000 0.808 162 A HN 0.762 nan 8.150 nan 0.000 0.449 163 Y N -7.212 112.930 120.300 -0.263 0.000 2.666 163 Y HA 0.400 4.950 4.550 -0.000 0.000 0.260 163 Y C 1.363 177.230 175.900 -0.056 0.000 1.089 163 Y CA -0.847 57.055 58.100 -0.330 0.000 1.246 163 Y CB -0.434 37.464 38.460 -0.936 0.000 1.353 163 Y HN 0.023 nan 8.280 nan 0.000 0.558 164 Y N 1.796 121.907 120.300 -0.315 0.000 2.165 164 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 164 Y C 1.991 177.888 175.900 -0.005 0.000 1.155 164 Y CA 2.197 60.222 58.100 -0.125 0.000 1.164 164 Y CB -0.163 38.157 38.460 -0.233 0.000 0.978 164 Y HN 0.229 nan 8.280 nan 0.000 0.513 165 L N -1.549 119.717 121.223 0.071 0.000 2.191 165 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 165 L C 2.049 178.904 176.870 -0.024 0.000 1.103 165 L CA 1.753 56.616 54.840 0.037 0.000 0.769 165 L CB -0.649 41.453 42.059 0.073 0.000 0.908 165 L HN 0.184 nan 8.230 nan 0.000 0.438 166 T N -2.580 111.963 114.554 -0.018 0.000 3.046 166 T HA 0.007 4.357 4.350 -0.000 0.000 0.242 166 T C 1.288 175.835 174.700 -0.256 0.000 1.018 166 T CA 0.655 62.671 62.100 -0.140 0.000 1.131 166 T CB 0.006 68.774 68.868 -0.167 0.000 0.904 166 T HN 0.176 nan 8.240 nan 0.000 0.459 167 Y N 0.934 121.180 120.300 -0.089 0.000 2.458 167 Y HA 0.261 4.811 4.550 -0.000 0.000 0.254 167 Y C 1.424 177.187 175.900 -0.227 0.000 1.120 167 Y CA -0.676 57.360 58.100 -0.106 0.000 1.282 167 Y CB 0.110 38.535 38.460 -0.058 0.000 1.109 167 Y HN 0.060 nan 8.280 nan 0.000 0.526 168 Q N -0.049 119.526 119.800 -0.376 0.000 1.918 168 Q HA -0.412 3.928 4.340 -0.000 0.000 0.390 168 Q C 1.161 176.836 176.000 -0.542 0.000 0.761 168 Q CA 2.208 57.327 55.803 -1.140 0.000 0.885 168 Q CB -1.320 27.063 28.738 -0.592 0.000 3.219 168 Q HN 0.668 nan 8.270 nan 0.000 0.778 169 N N 0.003 118.600 118.700 -0.172 0.000 2.515 169 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 169 N C 0.022 175.563 175.510 0.052 0.000 1.109 169 N CA 0.599 53.712 53.050 0.105 0.000 0.903 169 N CB 0.026 38.571 38.487 0.097 0.000 0.969 169 N HN 0.217 nan 8.380 nan 0.000 0.450 170 R N 1.155 121.658 120.500 0.006 0.000 4.164 170 R HA 0.121 4.461 4.340 -0.000 0.000 0.195 170 R C 1.086 177.227 176.300 -0.266 0.000 1.712 170 R CA -0.264 55.809 56.100 -0.045 0.000 1.457 170 R CB 0.041 30.376 30.300 0.059 0.000 1.387 170 R HN 0.361 nan 8.270 nan 0.000 0.785 171 R N 1.390 121.639 120.500 -0.418 0.000 2.081 171 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 171 R C 1.781 177.792 176.300 -0.483 0.000 1.131 171 R CA 1.765 57.381 56.100 -0.807 0.000 0.960 171 R CB -0.085 29.866 30.300 -0.581 0.000 0.856 171 R HN 0.468 nan 8.270 nan 0.000 0.436 172 A N 1.393 124.056 122.820 -0.261 0.000 1.908 172 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 172 A C 1.683 179.169 177.584 -0.163 0.000 1.181 172 A CA 1.989 53.929 52.037 -0.161 0.000 0.627 172 A CB -0.576 18.373 19.000 -0.085 0.000 0.818 172 A HN 0.419 nan 8.150 nan 0.000 0.445 173 D N -1.675 118.631 120.400 -0.156 0.000 2.144 173 D HA -0.129 4.510 4.640 -0.000 0.000 0.200 173 D C 1.729 177.868 176.300 -0.268 0.000 0.978 173 D CA 1.694 55.645 54.000 -0.082 0.000 0.833 173 D CB -0.470 40.398 40.800 0.112 0.000 0.961 173 D HN 0.744 nan 8.370 nan 0.000 0.470 174 H N 0.696 119.242 119.070 -0.873 0.000 2.321 174 H HA 0.014 4.570 4.556 -0.000 0.000 0.300 174 H C 2.160 177.112 175.328 -0.627 0.000 1.087 174 H CA 1.241 56.541 56.048 -1.246 0.000 1.319 174 H CB -0.416 28.455 29.762 -1.485 0.000 1.379 174 H HN 0.032 nan 8.280 nan 0.000 0.501 175 L N 0.613 121.512 121.223 -0.541 0.000 2.046 175 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 175 L C 2.612 179.364 176.870 -0.196 0.000 1.077 175 L CA 1.976 56.564 54.840 -0.420 0.000 0.747 175 L CB -0.498 41.488 42.059 -0.121 0.000 0.896 175 L HN 0.464 nan 8.230 nan 0.000 0.432 176 K N -0.850 119.526 120.400 -0.039 0.000 2.217 176 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 176 K C 1.155 177.846 176.600 0.152 0.000 1.051 176 K CA 1.468 57.865 56.287 0.184 0.000 0.952 176 K CB -0.169 32.390 32.500 0.099 0.000 0.736 176 K HN 0.162 nan 8.250 nan 0.000 0.453 177 D N 1.379 121.740 120.400 -0.064 0.000 2.234 177 D HA -0.011 4.628 4.640 -0.000 0.000 0.205 177 D C 1.913 178.105 176.300 -0.180 0.000 0.962 177 D CA 0.553 54.524 54.000 -0.049 0.000 0.855 177 D CB -0.016 40.796 40.800 0.020 0.000 0.951 177 D HN 0.170 nan 8.370 nan 0.000 0.500 178 L N -0.623 120.301 121.223 -0.497 0.000 2.191 178 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 178 L C 1.902 178.524 176.870 -0.413 0.000 1.103 178 L CA 0.839 55.239 54.840 -0.732 0.000 0.769 178 L CB -0.297 40.911 42.059 -1.419 0.000 0.908 178 L HN 0.158 nan 8.230 nan 0.000 0.438 179 W N -0.378 120.915 121.300 -0.011 0.000 2.392 179 W HA -0.216 4.444 4.660 -0.000 0.000 0.279 179 W C 2.889 179.508 176.519 0.166 0.000 1.225 179 W CA 1.075 58.543 57.345 0.205 0.000 1.233 179 W CB -0.600 29.008 29.460 0.247 0.000 1.122 179 W HN 0.237 nan 8.180 nan 0.000 0.561 180 S N 0.911 116.755 115.700 0.240 0.000 2.474 180 S HA -0.134 4.335 4.470 -0.000 0.000 0.235 180 S C 1.296 175.947 174.600 0.084 0.000 0.997 180 S CA 1.244 59.541 58.200 0.161 0.000 0.949 180 S CB -0.973 62.279 63.200 0.087 0.000 0.766 180 S HN 0.477 nan 8.310 nan 0.000 0.517 181 I N -1.526 119.048 120.570 0.007 0.000 3.936 181 I HA 0.499 4.669 4.170 -0.000 0.000 0.330 181 I C -0.450 175.729 176.117 0.104 0.000 1.509 181 I CA -0.716 60.565 61.300 -0.032 0.000 1.126 181 I CB 0.647 38.503 38.000 -0.241 0.000 1.115 181 I HN -0.087 nan 8.210 nan 0.000 0.424 182 V N 2.606 122.594 119.914 0.124 0.000 2.488 182 V HA 0.129 4.249 4.120 -0.000 0.000 0.277 182 V C -0.088 175.914 176.094 -0.153 0.000 1.046 182 V CA 0.106 62.393 62.300 -0.023 0.000 0.986 182 V CB 1.103 32.776 31.823 -0.249 0.000 0.989 182 V HN 0.269 nan 8.190 nan 0.000 0.475 183 D N 4.242 124.547 120.400 -0.159 0.000 2.456 183 D HA 0.131 4.770 4.640 -0.000 0.000 0.219 183 D C 0.497 176.717 176.300 -0.134 0.000 1.126 183 D CA -0.346 53.616 54.000 -0.064 0.000 0.890 183 D CB 0.630 41.433 40.800 0.005 0.000 1.025 183 D HN 0.561 nan 8.370 nan 0.000 0.511 184 W N 2.179 123.513 121.300 0.057 0.000 2.525 184 W HA -0.053 4.607 4.660 -0.000 0.000 0.259 184 W C 1.721 178.247 176.519 0.013 0.000 1.253 184 W CA -0.120 57.237 57.345 0.022 0.000 1.262 184 W CB 0.356 29.801 29.460 -0.025 0.000 1.122 184 W HN 0.383 nan 8.180 nan 0.000 0.607 185 D N 0.135 120.650 120.400 0.193 0.000 2.178 185 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 185 D C 2.013 178.373 176.300 0.100 0.000 0.974 185 D CA 1.278 55.357 54.000 0.132 0.000 0.841 185 D CB -0.248 40.611 40.800 0.098 0.000 0.953 185 D HN 0.236 nan 8.370 nan 0.000 0.478 186 I N 0.414 121.024 120.570 0.065 0.000 2.333 186 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 186 I C 2.423 178.566 176.117 0.044 0.000 1.106 186 I CA 0.417 61.741 61.300 0.041 0.000 1.411 186 I CB 0.056 38.060 38.000 0.006 0.000 1.082 186 I HN -0.162 nan 8.210 nan 0.000 0.420 187 V N 0.566 120.494 119.914 0.023 0.000 2.358 187 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 187 V C 2.287 178.479 176.094 0.163 0.000 1.047 187 V CA 1.780 64.110 62.300 0.050 0.000 1.035 187 V CB -0.651 31.129 31.823 -0.073 0.000 0.658 187 V HN 0.407 nan 8.190 nan 0.000 0.452 188 E N 0.744 121.068 120.200 0.208 0.000 2.110 188 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 188 E C 2.277 178.988 176.600 0.186 0.000 0.988 188 E CA 1.571 58.092 56.400 0.200 0.000 0.804 188 E CB -0.236 29.565 29.700 0.167 0.000 0.745 188 E HN 0.724 nan 8.360 nan 0.000 0.458 189 S N 0.336 116.118 115.700 0.136 0.000 2.515 189 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 189 S C 1.686 176.350 174.600 0.108 0.000 0.987 189 S CA 0.462 58.726 58.200 0.107 0.000 0.936 189 S CB 0.007 63.253 63.200 0.077 0.000 0.766 189 S HN 0.136 nan 8.310 nan 0.000 0.528 190 R N -1.230 119.352 120.500 0.136 0.000 2.280 190 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 190 R C 0.390 176.800 176.300 0.183 0.000 0.935 190 R CA 0.080 56.258 56.100 0.129 0.000 1.033 190 R CB -0.037 30.337 30.300 0.124 0.000 0.964 190 R HN 0.498 nan 8.270 nan 0.000 0.489 191 Y N 0.000 120.334 120.300 0.057 0.000 2.660 191 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 191 Y CA 0.000 58.132 58.100 0.052 0.000 1.940 191 Y CB 0.000 38.497 38.460 0.061 0.000 1.050 191 Y HN 0.000 nan 8.280 nan 0.000 0.758