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 2vih_1_A DATA FIRST_RESID 5 DATA SEQUENCE VLYKSNHNVV YSCKYHIVWC PKYRRKVLVG AVEMRLKEII QEVAKELRVE DATA SEQUENCE IIEMQTDKDH IHILADIDPS FGVMKFIKTA KGRSSRILRQ EFNHLKTKLP DATA SEQUENCE TLWTNSCFIS TVGGAPLNVV KQYIENQQNS NRPKQKEKWK SYVDNLQTKA DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.883 176.094 -0.352 0.000 1.182 5 V CA 0.000 62.173 62.300 -0.211 0.000 1.235 5 V CB 0.000 31.662 31.823 -0.268 0.000 1.184 6 L N 4.810 125.834 121.223 -0.332 0.000 2.275 6 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 6 L C -0.565 176.068 176.870 -0.394 0.000 1.046 6 L CA -0.225 54.459 54.840 -0.259 0.000 0.805 6 L CB 0.835 42.811 42.059 -0.139 0.000 1.193 6 L HN 0.615 nan 8.230 nan 0.000 0.426 7 Y N 2.400 122.628 120.300 -0.120 0.000 2.387 7 Y HA 0.491 5.040 4.550 -0.000 0.000 0.336 7 Y C 0.556 176.299 175.900 -0.261 0.000 1.067 7 Y CA -0.548 57.437 58.100 -0.192 0.000 1.114 7 Y CB 1.920 40.289 38.460 -0.153 0.000 1.208 7 Y HN 0.495 nan 8.280 nan 0.000 0.458 8 K N 0.851 121.047 120.400 -0.339 0.000 2.307 8 K HA 0.854 5.173 4.320 -0.000 0.000 0.239 8 K C -0.938 175.383 176.600 -0.465 0.000 1.083 8 K CA -1.093 54.947 56.287 -0.412 0.000 0.913 8 K CB 1.899 34.085 32.500 -0.524 0.000 1.322 8 K HN 0.677 nan 8.250 nan 0.000 0.514 9 S N -0.071 115.495 115.700 -0.224 0.000 2.552 9 S HA 0.384 4.854 4.470 -0.000 0.000 0.272 9 S C -1.200 173.518 174.600 0.198 0.000 1.150 9 S CA -1.088 57.132 58.200 0.033 0.000 0.849 9 S CB 1.147 64.350 63.200 0.005 0.000 1.113 9 S HN 0.756 nan 8.310 nan 0.000 0.458 10 N N -0.038 118.826 118.700 0.273 0.000 2.992 10 N HA 0.353 5.093 4.740 -0.000 0.000 0.338 10 N C 0.656 176.259 175.510 0.156 0.000 1.376 10 N CA -0.775 52.404 53.050 0.215 0.000 0.778 10 N CB -0.441 38.172 38.487 0.210 0.000 1.232 10 N HN 0.772 nan 8.380 nan 0.000 0.581 11 H N -1.082 118.034 119.070 0.076 0.000 2.545 11 H HA 0.145 4.701 4.556 -0.000 0.000 0.282 11 H C -0.264 175.095 175.328 0.051 0.000 1.020 11 H CA 1.176 57.256 56.048 0.054 0.000 1.243 11 H CB 0.129 29.917 29.762 0.042 0.000 1.377 11 H HN 0.634 nan 8.280 nan 0.000 0.581 12 N N -1.237 117.521 118.700 0.096 0.000 2.104 12 N HA 0.097 4.837 4.740 -0.000 0.000 0.227 12 N C -1.118 174.430 175.510 0.063 0.000 1.321 12 N CA -0.086 52.999 53.050 0.059 0.000 0.877 12 N CB 1.888 40.451 38.487 0.127 0.000 1.117 12 N HN -0.129 nan 8.380 nan 0.000 0.486 13 V N 1.332 121.313 119.914 0.112 0.000 2.680 13 V HA 0.500 4.620 4.120 -0.000 0.000 0.309 13 V C -0.418 175.800 176.094 0.208 0.000 1.052 13 V CA -0.900 61.489 62.300 0.150 0.000 0.908 13 V CB 2.491 34.415 31.823 0.168 0.000 1.001 13 V HN -0.267 nan 8.190 nan 0.000 0.431 14 V N 5.034 125.038 119.914 0.151 0.000 2.398 14 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 14 V C -0.728 175.484 176.094 0.197 0.000 1.026 14 V CA -0.328 62.025 62.300 0.088 0.000 0.868 14 V CB 1.096 32.900 31.823 -0.031 0.000 0.982 14 V HN 0.933 nan 8.190 nan 0.000 0.443 15 Y N 2.095 122.467 120.300 0.119 0.000 2.670 15 Y HA 0.800 5.350 4.550 -0.000 0.000 0.334 15 Y C -0.592 175.427 175.900 0.199 0.000 1.185 15 Y CA -1.220 56.973 58.100 0.155 0.000 1.053 15 Y CB 1.993 40.513 38.460 0.100 0.000 1.298 15 Y HN 0.383 nan 8.280 nan 0.000 0.459 16 S N 1.269 117.148 115.700 0.298 0.000 2.511 16 S HA 0.543 5.013 4.470 -0.000 0.000 0.233 16 S C -2.053 172.635 174.600 0.146 0.000 1.104 16 S CA -0.421 57.838 58.200 0.097 0.000 1.129 16 S CB -0.188 62.925 63.200 -0.145 0.000 1.159 16 S HN 0.846 nan 8.310 nan 0.000 0.451 17 C N 5.022 124.453 119.300 0.219 0.000 2.321 17 C HA 0.593 5.053 4.460 -0.000 0.000 0.323 17 C C -0.086 174.849 174.990 -0.092 0.000 1.191 17 C CA -0.852 58.176 59.018 0.015 0.000 1.455 17 C CB -0.178 27.639 27.740 0.128 0.000 2.083 17 C HN 0.791 nan 8.230 nan 0.000 0.442 18 K N 2.332 122.567 120.400 -0.275 0.000 2.221 18 K HA 0.697 5.017 4.320 -0.000 0.000 0.258 18 K C -1.439 174.956 176.600 -0.341 0.000 0.944 18 K CA -0.320 55.865 56.287 -0.170 0.000 0.823 18 K CB 1.640 34.092 32.500 -0.081 0.000 1.113 18 K HN 0.565 nan 8.250 nan 0.000 0.431 19 Y N 0.341 120.683 120.300 0.069 0.000 2.442 19 Y HA 0.218 4.768 4.550 -0.000 0.000 0.344 19 Y C -0.384 175.624 175.900 0.180 0.000 0.976 19 Y CA -0.889 57.272 58.100 0.102 0.000 1.040 19 Y CB 1.716 40.229 38.460 0.088 0.000 1.228 19 Y HN 0.573 nan 8.280 nan 0.000 0.451 20 H N 4.535 123.746 119.070 0.235 0.000 2.597 20 H HA 0.593 5.149 4.556 -0.000 0.000 0.303 20 H C -1.218 174.276 175.328 0.277 0.000 1.057 20 H CA -0.469 55.715 56.048 0.227 0.000 1.261 20 H CB 0.470 30.362 29.762 0.217 0.000 1.397 20 H HN 0.663 nan 8.280 nan 0.000 0.461 21 I N 5.876 126.631 120.570 0.309 0.000 2.493 21 I HA 0.316 4.486 4.170 -0.000 0.000 0.298 21 I C -0.718 175.449 176.117 0.083 0.000 0.998 21 I CA -0.995 60.424 61.300 0.198 0.000 1.137 21 I CB 2.025 40.198 38.000 0.289 0.000 1.310 21 I HN 0.312 nan 8.210 nan 0.000 0.445 22 V N 4.452 124.410 119.914 0.073 0.000 2.808 22 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 22 V C -1.502 174.648 176.094 0.093 0.000 1.099 22 V CA -0.543 61.681 62.300 -0.127 0.000 0.920 22 V CB 1.860 33.524 31.823 -0.265 0.000 1.014 22 V HN 0.894 nan 8.190 nan 0.000 0.425 23 W N 3.314 124.549 121.300 -0.109 0.000 3.167 23 W HA 0.827 5.487 4.660 -0.000 0.000 0.324 23 W C -1.389 175.104 176.519 -0.043 0.000 1.230 23 W CA -1.040 56.244 57.345 -0.102 0.000 1.184 23 W CB 0.697 30.011 29.460 -0.243 0.000 1.414 23 W HN 0.572 nan 8.180 nan 0.000 0.551 24 C N 2.560 122.056 119.300 0.327 0.000 2.562 24 C HA 0.768 5.228 4.460 -0.000 0.000 0.332 24 C C -1.937 173.328 174.990 0.458 0.000 1.201 24 C CA -1.347 57.807 59.018 0.226 0.000 1.803 24 C CB 1.766 29.508 27.740 0.002 0.000 2.328 24 C HN 0.428 nan 8.230 nan 0.000 0.500 25 P HA 0.223 nan 4.420 nan 0.000 0.274 25 P C -0.792 176.553 177.300 0.074 0.000 1.246 25 P CA -0.412 62.815 63.100 0.211 0.000 0.795 25 P CB 0.478 32.187 31.700 0.015 0.000 1.006 26 K N 1.371 121.737 120.400 -0.057 0.000 2.527 26 K HA -0.075 4.245 4.320 -0.000 0.000 0.278 26 K C -0.156 176.340 176.600 -0.174 0.000 0.981 26 K CA 0.719 56.855 56.287 -0.253 0.000 1.009 26 K CB -1.269 30.960 32.500 -0.451 0.000 0.895 26 K HN 0.507 nan 8.250 nan 0.000 0.493 27 Y N 1.892 122.201 120.300 0.016 0.000 4.705 27 Y HA -0.395 4.155 4.550 -0.000 0.000 0.226 27 Y C 0.519 176.417 175.900 -0.004 0.000 1.039 27 Y CA 0.728 58.831 58.100 0.005 0.000 1.968 27 Y CB -1.049 37.409 38.460 -0.003 0.000 1.614 27 Y HN 0.735 nan 8.280 nan 0.000 0.619 28 R N -1.583 118.970 120.500 0.088 0.000 3.875 28 R HA -0.188 4.152 4.340 -0.000 0.000 0.321 28 R C -0.215 176.106 176.300 0.036 0.000 1.196 28 R CA 0.982 57.096 56.100 0.023 0.000 0.868 28 R CB -1.345 28.963 30.300 0.013 0.000 1.333 28 R HN 0.347 nan 8.270 nan 0.000 0.522 29 R N 1.810 122.354 120.500 0.073 0.000 2.538 29 R HA 0.016 4.356 4.340 -0.000 0.000 0.282 29 R C 0.778 177.090 176.300 0.020 0.000 1.009 29 R CA 0.227 56.363 56.100 0.059 0.000 1.063 29 R CB 0.216 30.562 30.300 0.077 0.000 0.945 29 R HN 0.156 nan 8.270 nan 0.000 0.414 30 K N 2.472 122.883 120.400 0.019 0.000 2.715 30 K HA 0.036 4.356 4.320 -0.000 0.000 0.248 30 K C 1.241 177.847 176.600 0.010 0.000 1.276 30 K CA -0.035 56.258 56.287 0.011 0.000 1.209 30 K CB -0.078 32.430 32.500 0.014 0.000 1.509 30 K HN 0.428 nan 8.250 nan 0.000 0.261 31 V N -2.194 117.720 119.914 -0.000 0.000 3.650 31 V HA 0.116 4.236 4.120 -0.000 0.000 0.271 31 V C 0.589 176.660 176.094 -0.038 0.000 1.281 31 V CA -0.001 62.294 62.300 -0.008 0.000 1.120 31 V CB -0.386 31.418 31.823 -0.032 0.000 0.856 31 V HN 0.357 nan 8.190 nan 0.000 0.443 32 L N 3.873 125.085 121.223 -0.018 0.000 2.391 32 L HA 0.500 4.840 4.340 -0.000 0.000 0.249 32 L C -0.265 176.600 176.870 -0.009 0.000 1.308 32 L CA -0.136 54.699 54.840 -0.009 0.000 1.209 32 L CB 0.070 42.154 42.059 0.042 0.000 1.401 32 L HN 0.408 nan 8.230 nan 0.000 0.416 33 V N -1.986 117.906 119.914 -0.036 0.000 3.159 33 V HA 0.956 5.076 4.120 -0.000 0.000 0.308 33 V C 0.656 176.723 176.094 -0.045 0.000 1.190 33 V CA -0.166 62.119 62.300 -0.025 0.000 1.037 33 V CB 1.129 32.942 31.823 -0.016 0.000 1.060 33 V HN 0.600 nan 8.190 nan 0.000 0.437 34 G N 1.668 110.456 108.800 -0.019 0.000 2.627 34 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.312 34 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.312 34 G C 1.223 176.117 174.900 -0.011 0.000 1.299 34 G CA 1.706 46.802 45.100 -0.007 0.000 0.989 34 G HN 2.408 nan 8.290 nan 0.000 0.547 35 A N -1.404 121.427 122.820 0.018 0.000 2.032 35 A HA 0.131 4.451 4.320 -0.000 0.000 0.221 35 A C 2.741 180.282 177.584 -0.072 0.000 1.165 35 A CA 3.241 55.327 52.037 0.081 0.000 0.645 35 A CB -0.529 18.637 19.000 0.277 0.000 0.807 35 A HN 1.384 nan 8.150 nan 0.000 0.453 36 V N -0.235 119.457 119.914 -0.371 0.000 2.307 36 V HA -0.257 3.862 4.120 -0.000 0.000 0.245 36 V C 2.507 178.494 176.094 -0.179 0.000 1.045 36 V CA 2.203 64.166 62.300 -0.560 0.000 1.024 36 V CB -0.701 30.788 31.823 -0.556 0.000 0.651 36 V HN 0.782 nan 8.190 nan 0.000 0.449 37 E N -0.464 119.681 120.200 -0.092 0.000 2.058 37 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 37 E C 2.198 178.813 176.600 0.024 0.000 0.997 37 E CA 1.790 58.184 56.400 -0.011 0.000 0.801 37 E CB -0.102 29.598 29.700 -0.000 0.000 0.746 37 E HN 0.399 nan 8.360 nan 0.000 0.450 38 M N 0.415 120.033 119.600 0.029 0.000 2.067 38 M HA -0.130 4.350 4.480 -0.000 0.000 0.260 38 M C 2.206 178.557 176.300 0.085 0.000 1.069 38 M CA 1.472 56.807 55.300 0.059 0.000 1.117 38 M CB -0.363 32.277 32.600 0.067 0.000 1.334 38 M HN -0.019 nan 8.290 nan 0.000 0.407 39 R N -0.111 120.456 120.500 0.111 0.000 2.091 39 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 39 R C 2.205 178.590 176.300 0.142 0.000 1.136 39 R CA 1.283 57.475 56.100 0.155 0.000 0.959 39 R CB -1.671 28.788 30.300 0.265 0.000 0.856 39 R HN 0.366 nan 8.270 nan 0.000 0.437 40 L N 1.798 123.096 121.223 0.126 0.000 2.013 40 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 40 L C 1.899 178.860 176.870 0.152 0.000 1.073 40 L CA 1.965 56.905 54.840 0.167 0.000 0.753 40 L CB -0.371 41.793 42.059 0.174 0.000 0.890 40 L HN 0.025 nan 8.230 nan 0.000 0.432 41 K N -0.605 119.862 120.400 0.111 0.000 2.148 41 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 41 K C 1.921 178.582 176.600 0.103 0.000 1.050 41 K CA 1.602 57.947 56.287 0.096 0.000 0.942 41 K CB -0.101 32.441 32.500 0.071 0.000 0.724 41 K HN 0.525 nan 8.250 nan 0.000 0.446 42 E N 0.758 121.020 120.200 0.102 0.000 2.072 42 E HA -0.120 4.229 4.350 -0.000 0.000 0.190 42 E C 1.960 178.625 176.600 0.108 0.000 0.982 42 E CA 0.844 57.302 56.400 0.097 0.000 0.803 42 E CB -0.058 29.697 29.700 0.091 0.000 0.755 42 E HN 0.224 nan 8.360 nan 0.000 0.453 43 I N 1.065 121.711 120.570 0.125 0.000 2.226 43 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 43 I C 2.275 178.475 176.117 0.140 0.000 1.100 43 I CA 1.093 62.472 61.300 0.131 0.000 1.374 43 I CB -0.129 37.962 38.000 0.152 0.000 1.057 43 I HN 0.108 nan 8.210 nan 0.000 0.413 44 I N 0.008 120.672 120.570 0.158 0.000 2.394 44 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 44 I C 2.511 178.746 176.117 0.196 0.000 1.136 44 I CA 0.944 62.354 61.300 0.184 0.000 1.425 44 I CB -0.378 37.737 38.000 0.193 0.000 1.079 44 I HN 0.335 nan 8.210 nan 0.000 0.425 45 Q N 0.558 120.447 119.800 0.149 0.000 2.079 45 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 45 Q C 2.015 178.087 176.000 0.119 0.000 0.974 45 Q CA 1.402 57.281 55.803 0.126 0.000 0.840 45 Q CB -0.200 28.593 28.738 0.093 0.000 0.898 45 Q HN 0.551 nan 8.270 nan 0.000 0.430 46 E N -0.073 120.193 120.200 0.110 0.000 2.038 46 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 46 E C 2.137 178.804 176.600 0.112 0.000 1.000 46 E CA 1.332 57.789 56.400 0.096 0.000 0.803 46 E CB 0.119 29.872 29.700 0.088 0.000 0.750 46 E HN 0.053 nan 8.360 nan 0.000 0.448 47 V N 0.984 120.983 119.914 0.141 0.000 2.287 47 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 47 V C 2.285 178.520 176.094 0.236 0.000 1.053 47 V CA 1.966 64.368 62.300 0.170 0.000 1.027 47 V CB -0.749 31.166 31.823 0.154 0.000 0.646 47 V HN 0.397 nan 8.190 nan 0.000 0.447 48 A N -0.685 122.312 122.820 0.294 0.000 1.902 48 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 48 A C 2.345 179.980 177.584 0.085 0.000 1.181 48 A CA 1.986 54.163 52.037 0.233 0.000 0.623 48 A CB -0.523 18.583 19.000 0.177 0.000 0.818 48 A HN 0.379 nan 8.150 nan 0.000 0.443 49 K N 0.522 120.970 120.400 0.079 0.000 2.009 49 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 49 K C 1.932 178.546 176.600 0.024 0.000 1.049 49 K CA 2.092 58.403 56.287 0.040 0.000 0.929 49 K CB -0.417 32.111 32.500 0.046 0.000 0.714 49 K HN 0.836 nan 8.250 nan 0.000 0.440 50 E N -0.236 119.990 120.200 0.044 0.000 2.347 50 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 50 E C 1.189 177.785 176.600 -0.007 0.000 1.008 50 E CA 0.494 56.910 56.400 0.026 0.000 0.852 50 E CB 0.003 29.730 29.700 0.044 0.000 0.783 50 E HN 0.041 nan 8.360 nan 0.000 0.505 51 L N 0.930 122.148 121.223 -0.008 0.000 2.700 51 L HA 0.255 4.595 4.340 -0.000 0.000 0.234 51 L C 0.061 176.747 176.870 -0.307 0.000 1.156 51 L CA 0.146 54.900 54.840 -0.143 0.000 0.946 51 L CB -0.567 41.533 42.059 0.069 0.000 1.216 51 L HN 0.062 nan 8.230 nan 0.000 0.493 52 R N -1.543 118.856 120.500 -0.168 0.000 3.416 52 R HA -0.150 4.190 4.340 -0.000 0.000 0.263 52 R C -0.285 175.920 176.300 -0.159 0.000 1.053 52 R CA 0.175 56.185 56.100 -0.150 0.000 0.705 52 R CB -2.344 27.854 30.300 -0.170 0.000 1.124 52 R HN 0.064 nan 8.270 nan 0.000 0.444 53 V N 0.684 120.504 119.914 -0.156 0.000 2.472 53 V HA 0.199 4.319 4.120 -0.000 0.000 0.290 53 V C 0.572 176.583 176.094 -0.138 0.000 1.037 53 V CA -0.533 61.639 62.300 -0.214 0.000 0.908 53 V CB 1.787 33.326 31.823 -0.474 0.000 0.985 53 V HN 0.215 nan 8.190 nan 0.000 0.454 54 E N 4.439 124.575 120.200 -0.107 0.000 2.109 54 E HA 0.419 4.768 4.350 -0.000 0.000 0.278 54 E C -0.945 175.622 176.600 -0.055 0.000 0.954 54 E CA -0.562 55.804 56.400 -0.056 0.000 0.779 54 E CB 1.030 30.714 29.700 -0.027 0.000 1.093 54 E HN 0.632 nan 8.360 nan 0.000 0.401 55 I N 6.993 127.548 120.570 -0.024 0.000 2.308 55 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 55 I C 1.079 177.203 176.117 0.012 0.000 1.078 55 I CA -0.093 61.212 61.300 0.008 0.000 1.292 55 I CB 0.675 38.705 38.000 0.049 0.000 1.423 55 I HN 0.739 nan 8.210 nan 0.000 0.493 56 I N 4.114 124.690 120.570 0.011 0.000 2.500 56 I HA -0.046 4.124 4.170 -0.000 0.000 0.252 56 I C 0.719 176.839 176.117 0.004 0.000 1.142 56 I CA 0.989 62.291 61.300 0.003 0.000 1.451 56 I CB 0.055 38.054 38.000 -0.002 0.000 1.093 56 I HN 0.563 nan 8.210 nan 0.000 0.430 57 E N 0.458 120.667 120.200 0.015 0.000 2.380 57 E HA 0.528 4.878 4.350 -0.000 0.000 0.281 57 E C -1.249 175.370 176.600 0.031 0.000 0.999 57 E CA -0.529 55.876 56.400 0.009 0.000 0.800 57 E CB 1.703 31.393 29.700 -0.018 0.000 1.228 57 E HN 0.051 nan 8.360 nan 0.000 0.436 58 M N 3.585 123.202 119.600 0.029 0.000 2.265 58 M HA 0.403 4.883 4.480 -0.000 0.000 0.262 58 M C -2.018 174.301 176.300 0.032 0.000 1.026 58 M CA -0.311 55.015 55.300 0.043 0.000 0.987 58 M CB 1.310 33.941 32.600 0.053 0.000 1.937 58 M HN 0.433 nan 8.290 nan 0.000 0.481 59 Q N 2.181 122.007 119.800 0.044 0.000 2.495 59 Q HA 0.744 5.083 4.340 -0.000 0.000 0.287 59 Q C -0.757 175.289 176.000 0.077 0.000 1.078 59 Q CA -0.560 55.266 55.803 0.038 0.000 0.793 59 Q CB 2.651 31.392 28.738 0.004 0.000 1.459 59 Q HN 0.871 nan 8.270 nan 0.000 0.422 60 T N -2.322 112.273 114.554 0.069 0.000 2.742 60 T HA 0.811 5.161 4.350 -0.000 0.000 0.282 60 T C -1.075 173.687 174.700 0.103 0.000 1.025 60 T CA -0.578 61.578 62.100 0.093 0.000 1.020 60 T CB 2.128 71.027 68.868 0.052 0.000 1.317 60 T HN 0.637 nan 8.240 nan 0.000 0.538 61 D N -1.660 118.812 120.400 0.120 0.000 2.648 61 D HA 0.286 4.926 4.640 -0.000 0.000 0.244 61 D C 0.760 177.119 176.300 0.098 0.000 1.244 61 D CA -0.831 53.235 54.000 0.109 0.000 0.772 61 D CB 1.025 41.909 40.800 0.139 0.000 1.379 61 D HN 0.469 nan 8.370 nan 0.000 0.428 62 K N 0.378 120.819 120.400 0.068 0.000 2.162 62 K HA -0.238 4.082 4.320 -0.000 0.000 0.219 62 K C 0.640 177.258 176.600 0.029 0.000 1.038 62 K CA 2.656 58.968 56.287 0.043 0.000 0.946 62 K CB -0.531 31.992 32.500 0.038 0.000 0.783 62 K HN 0.801 nan 8.250 nan 0.000 0.470 63 D N -1.520 118.891 120.400 0.017 0.000 2.599 63 D HA 0.122 4.762 4.640 -0.000 0.000 0.249 63 D C -0.391 175.749 176.300 -0.266 0.000 1.313 63 D CA -0.342 53.599 54.000 -0.099 0.000 0.815 63 D CB -0.254 40.447 40.800 -0.164 0.000 1.077 63 D HN 0.240 nan 8.370 nan 0.000 0.492 64 H N -0.461 118.623 119.070 0.023 0.000 3.012 64 H HA 0.581 5.137 4.556 -0.000 0.000 0.367 64 H C -1.334 173.906 175.328 -0.147 0.000 1.211 64 H CA -0.798 55.201 56.048 -0.082 0.000 1.139 64 H CB 2.736 32.447 29.762 -0.085 0.000 1.838 64 H HN 0.014 nan 8.280 nan 0.000 0.550 65 I N 2.302 122.718 120.570 -0.257 0.000 2.466 65 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 65 I C -1.108 174.726 176.117 -0.473 0.000 1.026 65 I CA -0.466 60.622 61.300 -0.354 0.000 1.078 65 I CB 0.749 38.387 38.000 -0.603 0.000 1.249 65 I HN 0.646 nan 8.210 nan 0.000 0.429 66 H N 8.066 127.059 119.070 -0.128 0.000 2.476 66 H HA 0.561 5.117 4.556 -0.000 0.000 0.328 66 H C -0.875 174.458 175.328 0.008 0.000 1.073 66 H CA -0.461 55.592 56.048 0.008 0.000 1.229 66 H CB 2.068 31.878 29.762 0.080 0.000 1.432 66 H HN 0.460 nan 8.280 nan 0.000 0.477 67 I N 3.929 124.613 120.570 0.190 0.000 2.569 67 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 67 I C -0.952 175.313 176.117 0.247 0.000 1.088 67 I CA -0.827 60.575 61.300 0.170 0.000 1.047 67 I CB 2.675 40.768 38.000 0.155 0.000 1.237 67 I HN 0.194 nan 8.210 nan 0.000 0.421 68 L N 6.671 127.988 121.223 0.158 0.000 2.295 68 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 68 L C -0.305 176.627 176.870 0.104 0.000 1.018 68 L CA -0.099 54.824 54.840 0.138 0.000 0.841 68 L CB 0.913 42.999 42.059 0.045 0.000 1.218 68 L HN 0.686 nan 8.230 nan 0.000 0.424 69 A N 3.689 126.588 122.820 0.132 0.000 2.355 69 A HA 0.583 4.903 4.320 -0.000 0.000 0.324 69 A C -1.111 176.532 177.584 0.097 0.000 1.117 69 A CA -0.669 51.394 52.037 0.044 0.000 0.785 69 A CB 1.016 19.954 19.000 -0.103 0.000 1.254 69 A HN 0.641 nan 8.150 nan 0.000 0.453 70 D N 2.216 122.639 120.400 0.038 0.000 2.349 70 D HA 0.558 5.198 4.640 -0.000 0.000 0.232 70 D C -1.040 175.319 176.300 0.098 0.000 1.071 70 D CA 0.060 54.116 54.000 0.094 0.000 0.832 70 D CB 0.641 41.476 40.800 0.058 0.000 1.086 70 D HN 0.420 nan 8.370 nan 0.000 0.504 71 I N 2.304 122.999 120.570 0.207 0.000 2.545 71 I HA 0.126 4.296 4.170 -0.000 0.000 0.292 71 I C 0.297 176.468 176.117 0.090 0.000 1.040 71 I CA -1.026 60.351 61.300 0.129 0.000 1.068 71 I CB 2.238 40.290 38.000 0.086 0.000 1.251 71 I HN 0.263 nan 8.210 nan 0.000 0.424 72 D N 8.364 128.738 120.400 -0.045 0.000 2.472 72 D HA 0.012 4.651 4.640 -0.000 0.000 0.248 72 D C -1.469 174.698 176.300 -0.222 0.000 1.174 72 D CA -1.157 52.596 54.000 -0.411 0.000 0.883 72 D CB 1.498 42.191 40.800 -0.179 0.000 1.149 72 D HN 0.292 nan 8.370 nan 0.000 0.488 73 P HA -0.152 nan 4.420 nan 0.000 0.216 73 P C 1.170 178.440 177.300 -0.050 0.000 1.150 73 P CA 0.873 63.916 63.100 -0.094 0.000 0.843 73 P CB 0.251 31.893 31.700 -0.096 0.000 0.787 74 S N -1.009 114.649 115.700 -0.071 0.000 2.428 74 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 74 S C 1.625 176.245 174.600 0.033 0.000 1.014 74 S CA 0.561 58.755 58.200 -0.010 0.000 0.957 74 S CB -1.036 62.169 63.200 0.008 0.000 0.784 74 S HN 0.098 nan 8.310 nan 0.000 0.499 75 F N 2.296 122.197 119.950 -0.082 0.000 2.098 75 F HA 0.288 4.815 4.527 -0.000 0.000 0.294 75 F C 1.146 176.919 175.800 -0.045 0.000 1.107 75 F CA 1.241 59.211 58.000 -0.049 0.000 1.234 75 F CB -0.498 38.476 39.000 -0.043 0.000 1.002 75 F HN 0.285 nan 8.300 nan 0.000 0.472 76 G N 0.101 108.874 108.800 -0.045 0.000 3.367 76 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 76 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 76 G C 0.125 174.960 174.900 -0.107 0.000 1.146 76 G CA -0.354 44.656 45.100 -0.150 0.000 0.913 76 G HN 0.546 nan 8.290 nan 0.000 0.554 77 V N 4.220 124.026 119.914 -0.181 0.000 2.407 77 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 77 V C 2.691 178.735 176.094 -0.083 0.000 1.055 77 V CA 2.629 64.792 62.300 -0.229 0.000 1.049 77 V CB -0.317 31.032 31.823 -0.790 0.000 0.662 77 V HN 0.766 nan 8.190 nan 0.000 0.455 78 M N -0.386 119.125 119.600 -0.149 0.000 2.175 78 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 78 M C 2.130 178.338 176.300 -0.153 0.000 1.063 78 M CA 1.798 57.009 55.300 -0.147 0.000 1.119 78 M CB -1.342 31.165 32.600 -0.155 0.000 1.377 78 M HN 0.340 nan 8.290 nan 0.000 0.415 79 K N -0.321 119.964 120.400 -0.193 0.000 2.097 79 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 79 K C 1.941 178.514 176.600 -0.045 0.000 1.049 79 K CA 1.209 57.351 56.287 -0.243 0.000 0.933 79 K CB -0.169 31.962 32.500 -0.615 0.000 0.717 79 K HN 0.176 nan 8.250 nan 0.000 0.442 80 F N 1.333 121.263 119.950 -0.034 0.000 2.084 80 F HA -0.083 4.444 4.527 -0.000 0.000 0.296 80 F C 1.661 177.450 175.800 -0.019 0.000 1.111 80 F CA 1.251 59.304 58.000 0.089 0.000 1.224 80 F CB -0.278 38.803 39.000 0.135 0.000 0.991 80 F HN -0.077 nan 8.300 nan 0.000 0.471 81 I N 0.782 121.163 120.570 -0.316 0.000 2.163 81 I HA -0.336 3.833 4.170 -0.000 0.000 0.243 81 I C 2.593 178.358 176.117 -0.586 0.000 1.085 81 I CA 1.895 62.874 61.300 -0.534 0.000 1.347 81 I CB -0.662 37.156 38.000 -0.304 0.000 1.044 81 I HN 0.177 nan 8.210 nan 0.000 0.408 82 K N 0.712 120.885 120.400 -0.379 0.000 2.063 82 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 82 K C 1.988 178.412 176.600 -0.292 0.000 1.048 82 K CA 2.080 58.174 56.287 -0.321 0.000 0.928 82 K CB -0.112 32.259 32.500 -0.215 0.000 0.713 82 K HN 0.245 nan 8.250 nan 0.000 0.442 83 T N 0.536 114.941 114.554 -0.249 0.000 2.812 83 T HA -0.027 4.323 4.350 -0.000 0.000 0.264 83 T C 1.908 176.483 174.700 -0.209 0.000 1.042 83 T CA 1.121 63.123 62.100 -0.163 0.000 1.140 83 T CB -0.228 68.611 68.868 -0.047 0.000 0.870 83 T HN 0.418 nan 8.240 nan 0.000 0.445 84 A N 1.801 124.386 122.820 -0.392 0.000 1.898 84 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 84 A C 2.270 179.693 177.584 -0.269 0.000 1.181 84 A CA 1.445 53.292 52.037 -0.317 0.000 0.620 84 A CB -0.361 18.354 19.000 -0.476 0.000 0.819 84 A HN 0.428 nan 8.150 nan 0.000 0.442 85 K N -0.831 119.194 120.400 -0.624 0.000 1.991 85 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 85 K C 2.238 178.796 176.600 -0.071 0.000 1.045 85 K CA 1.020 56.859 56.287 -0.747 0.000 0.937 85 K CB -0.557 31.199 32.500 -1.240 0.000 0.720 85 K HN 0.420 nan 8.250 nan 0.000 0.438 86 G N 1.474 110.196 108.800 -0.130 0.000 2.476 86 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 86 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 86 G C 1.535 176.465 174.900 0.049 0.000 1.164 86 G CA 0.934 46.025 45.100 -0.014 0.000 0.768 86 G HN 0.219 nan 8.290 nan 0.000 0.560 87 R N 0.576 121.096 120.500 0.032 0.000 2.075 87 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 87 R C 3.054 179.429 176.300 0.126 0.000 1.126 87 R CA 1.794 57.932 56.100 0.064 0.000 0.963 87 R CB -0.306 30.023 30.300 0.049 0.000 0.858 87 R HN 0.504 nan 8.270 nan 0.000 0.435 88 S N -0.457 115.368 115.700 0.208 0.000 2.382 88 S HA -0.152 4.318 4.470 -0.000 0.000 0.228 88 S C 2.084 176.835 174.600 0.252 0.000 1.027 88 S CA 1.575 59.955 58.200 0.300 0.000 0.991 88 S CB -0.400 63.100 63.200 0.500 0.000 0.823 88 S HN 0.334 nan 8.310 nan 0.000 0.469 89 S N 2.206 118.081 115.700 0.292 0.000 2.348 89 S HA -0.166 4.303 4.470 -0.000 0.000 0.221 89 S C 2.121 176.726 174.600 0.008 0.000 1.033 89 S CA 1.560 59.781 58.200 0.034 0.000 1.010 89 S CB -0.582 62.656 63.200 0.063 0.000 0.891 89 S HN 0.679 nan 8.310 nan 0.000 0.442 90 R N 0.874 121.400 120.500 0.043 0.000 2.083 90 R HA -0.010 4.330 4.340 -0.000 0.000 0.237 90 R C 2.160 178.477 176.300 0.028 0.000 1.137 90 R CA 2.179 58.292 56.100 0.022 0.000 0.951 90 R CB -0.772 29.543 30.300 0.025 0.000 0.851 90 R HN 0.577 nan 8.270 nan 0.000 0.434 91 I N 0.180 120.783 120.570 0.056 0.000 2.163 91 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 91 I C 2.220 178.385 176.117 0.080 0.000 1.081 91 I CA 1.259 62.597 61.300 0.064 0.000 1.353 91 I CB -0.324 37.728 38.000 0.086 0.000 1.054 91 I HN 0.183 nan 8.210 nan 0.000 0.407 92 L N 0.232 121.520 121.223 0.108 0.000 2.046 92 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 92 L C 2.708 179.650 176.870 0.120 0.000 1.077 92 L CA 1.382 56.329 54.840 0.178 0.000 0.747 92 L CB -0.552 41.560 42.059 0.088 0.000 0.896 92 L HN 0.148 nan 8.230 nan 0.000 0.432 93 R N -0.536 119.968 120.500 0.006 0.000 2.193 93 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 93 R C 2.271 178.564 176.300 -0.011 0.000 1.110 93 R CA 1.030 57.111 56.100 -0.031 0.000 0.988 93 R CB -0.105 30.156 30.300 -0.065 0.000 0.871 93 R HN 0.489 nan 8.270 nan 0.000 0.458 94 Q N -0.300 119.498 119.800 -0.004 0.000 2.212 94 Q HA -0.084 4.256 4.340 -0.000 0.000 0.199 94 Q C 1.477 177.439 176.000 -0.064 0.000 0.950 94 Q CA 0.962 56.751 55.803 -0.024 0.000 0.863 94 Q CB 0.378 29.106 28.738 -0.017 0.000 0.944 94 Q HN 0.416 nan 8.270 nan 0.000 0.465 95 E N -0.482 119.665 120.200 -0.088 0.000 2.140 95 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 95 E C -0.403 175.864 176.600 -0.554 0.000 0.973 95 E CA 0.369 56.580 56.400 -0.314 0.000 0.829 95 E CB 0.384 29.860 29.700 -0.375 0.000 0.781 95 E HN 0.126 nan 8.360 nan 0.000 0.466 96 F N 1.434 121.370 119.950 -0.024 0.000 2.359 96 F HA 0.206 4.733 4.527 -0.000 0.000 0.369 96 F C 0.968 176.734 175.800 -0.056 0.000 1.084 96 F CA -0.811 57.187 58.000 -0.004 0.000 1.096 96 F CB 0.778 39.739 39.000 -0.066 0.000 1.335 96 F HN -0.174 nan 8.300 nan 0.000 0.457 97 N N 1.915 120.692 118.700 0.128 0.000 2.132 97 N HA -0.302 4.438 4.740 -0.000 0.000 0.191 97 N C 2.261 177.835 175.510 0.107 0.000 1.015 97 N CA 2.080 55.184 53.050 0.090 0.000 0.864 97 N CB -0.149 38.387 38.487 0.081 0.000 1.006 97 N HN 0.625 nan 8.380 nan 0.000 0.430 98 H N -0.533 118.585 119.070 0.080 0.000 2.491 98 H HA -0.037 4.519 4.556 -0.000 0.000 0.290 98 H C 1.829 177.175 175.328 0.030 0.000 1.050 98 H CA 0.929 57.007 56.048 0.050 0.000 1.309 98 H CB -0.631 29.160 29.762 0.048 0.000 1.392 98 H HN 0.339 nan 8.280 nan 0.000 0.554 99 L N 0.104 121.080 121.223 -0.412 0.000 2.395 99 L HA 0.026 4.366 4.340 -0.000 0.000 0.218 99 L C 2.780 179.560 176.870 -0.150 0.000 1.130 99 L CA 0.731 55.380 54.840 -0.318 0.000 0.826 99 L CB -0.113 41.719 42.059 -0.378 0.000 0.941 99 L HN 0.184 nan 8.230 nan 0.000 0.451 100 K N 0.197 120.545 120.400 -0.087 0.000 2.141 100 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 100 K C 2.108 178.695 176.600 -0.021 0.000 1.045 100 K CA 1.514 57.771 56.287 -0.049 0.000 0.971 100 K CB 0.178 32.660 32.500 -0.030 0.000 0.795 100 K HN 0.266 nan 8.250 nan 0.000 0.459 101 T N -1.226 113.328 114.554 0.000 0.000 3.067 101 T HA 0.118 4.468 4.350 -0.000 0.000 0.261 101 T C 1.338 176.052 174.700 0.024 0.000 1.110 101 T CA 0.346 62.455 62.100 0.016 0.000 1.113 101 T CB 0.199 69.084 68.868 0.028 0.000 0.917 101 T HN 0.044 nan 8.240 nan 0.000 0.499 102 K N 0.526 120.944 120.400 0.029 0.000 2.358 102 K HA 0.433 4.753 4.320 -0.000 0.000 0.200 102 K C 0.042 176.674 176.600 0.053 0.000 1.030 102 K CA 0.007 56.319 56.287 0.042 0.000 1.097 102 K CB 0.820 33.358 32.500 0.063 0.000 0.862 102 K HN 0.397 nan 8.250 nan 0.000 0.534 103 L N 1.685 122.928 121.223 0.033 0.000 2.422 103 L HA 0.283 4.623 4.340 -0.000 0.000 0.264 103 L C -1.795 175.084 176.870 0.016 0.000 0.984 103 L CA -1.681 53.190 54.840 0.051 0.000 0.819 103 L CB 2.737 44.785 42.059 -0.018 0.000 1.330 103 L HN -0.228 nan 8.230 nan 0.000 0.410 104 P HA -0.002 nan 4.420 nan 0.000 0.224 104 P C 0.129 177.400 177.300 -0.048 0.000 1.157 104 P CA 0.758 63.859 63.100 0.002 0.000 0.799 104 P CB 0.429 32.146 31.700 0.029 0.000 0.809 105 T N -4.105 110.393 114.554 -0.093 0.000 2.885 105 T HA 0.303 4.653 4.350 -0.000 0.000 0.322 105 T C 0.279 174.853 174.700 -0.211 0.000 1.387 105 T CA -0.773 61.250 62.100 -0.128 0.000 1.041 105 T CB 1.279 70.087 68.868 -0.101 0.000 1.287 105 T HN -0.172 nan 8.240 nan 0.000 0.491 106 L N 0.291 121.318 121.223 -0.327 0.000 2.072 106 L HA 0.439 4.779 4.340 -0.000 0.000 0.205 106 L C 0.209 176.718 176.870 -0.601 0.000 1.079 106 L CA 0.957 55.434 54.840 -0.604 0.000 0.752 106 L CB -0.541 40.932 42.059 -0.975 0.000 0.906 106 L HN 0.762 nan 8.230 nan 0.000 0.436 107 W N -1.242 120.008 121.300 -0.083 0.000 2.941 107 W HA 0.538 5.198 4.660 -0.000 0.000 0.352 107 W C 0.689 177.125 176.519 -0.139 0.000 1.368 107 W CA -0.287 57.003 57.345 -0.091 0.000 1.232 107 W CB 0.030 29.391 29.460 -0.165 0.000 1.586 107 W HN -0.087 nan 8.180 nan 0.000 0.649 108 T N -2.066 112.593 114.554 0.175 0.000 2.889 108 T HA 0.225 4.575 4.350 -0.000 0.000 0.278 108 T C 0.385 175.077 174.700 -0.014 0.000 0.995 108 T CA -0.461 61.653 62.100 0.023 0.000 0.966 108 T CB 0.865 69.748 68.868 0.025 0.000 1.237 108 T HN 0.541 nan 8.240 nan 0.000 0.591 109 N N -0.377 118.301 118.700 -0.037 0.000 2.412 109 N HA 0.135 4.875 4.740 -0.000 0.000 0.184 109 N C 0.534 176.006 175.510 -0.063 0.000 1.101 109 N CA -0.109 52.906 53.050 -0.058 0.000 0.881 109 N CB 0.146 38.605 38.487 -0.046 0.000 0.969 109 N HN 0.666 nan 8.380 nan 0.000 0.459 110 S N -0.518 115.161 115.700 -0.036 0.000 2.766 110 S HA 0.811 5.281 4.470 -0.000 0.000 0.307 110 S C -0.106 174.493 174.600 -0.001 0.000 1.121 110 S CA -0.369 57.821 58.200 -0.016 0.000 0.980 110 S CB 1.526 64.741 63.200 0.025 0.000 1.159 110 S HN 0.549 nan 8.310 nan 0.000 0.546 111 C N -1.382 117.944 119.300 0.043 0.000 3.275 111 C HA 0.818 5.278 4.460 -0.000 0.000 0.340 111 C C -1.491 173.593 174.990 0.156 0.000 1.366 111 C CA -1.243 57.848 59.018 0.121 0.000 1.227 111 C CB -0.012 27.769 27.740 0.067 0.000 1.512 111 C HN 1.015 nan 8.230 nan 0.000 0.461 112 F N 1.393 121.359 119.950 0.028 0.000 2.493 112 F HA 0.879 5.406 4.527 -0.000 0.000 0.329 112 F C -0.841 174.946 175.800 -0.022 0.000 1.126 112 F CA -0.964 57.029 58.000 -0.012 0.000 0.937 112 F CB 0.952 39.925 39.000 -0.045 0.000 1.146 112 F HN 0.664 nan 8.300 nan 0.000 0.442 113 I N 5.008 125.207 120.570 -0.618 0.000 2.466 113 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 113 I C -0.814 174.997 176.117 -0.511 0.000 1.026 113 I CA -0.653 60.431 61.300 -0.361 0.000 1.078 113 I CB 2.063 39.982 38.000 -0.135 0.000 1.249 113 I HN 0.537 nan 8.210 nan 0.000 0.429 114 S N 3.756 119.332 115.700 -0.207 0.000 2.594 114 S HA 0.535 5.005 4.470 -0.000 0.000 0.296 114 S C -0.216 174.432 174.600 0.081 0.000 1.124 114 S CA -0.547 57.604 58.200 -0.081 0.000 1.011 114 S CB 1.248 64.482 63.200 0.055 0.000 1.016 114 S HN 0.699 nan 8.310 nan 0.000 0.485 115 T N 1.470 116.034 114.554 0.016 0.000 2.898 115 T HA 0.650 5.000 4.350 -0.000 0.000 0.301 115 T C -0.129 174.526 174.700 -0.075 0.000 1.049 115 T CA -0.529 61.499 62.100 -0.119 0.000 1.095 115 T CB 0.736 69.510 68.868 -0.157 0.000 0.976 115 T HN 0.440 nan 8.240 nan 0.000 0.539 116 V N 0.872 120.710 119.914 -0.127 0.000 2.888 116 V HA 0.824 4.944 4.120 -0.000 0.000 0.309 116 V C 0.511 176.544 176.094 -0.102 0.000 1.114 116 V CA -0.729 61.527 62.300 -0.074 0.000 0.940 116 V CB 1.797 33.605 31.823 -0.024 0.000 1.021 116 V HN 1.338 nan 8.190 nan 0.000 0.426 117 G N 1.349 110.090 108.800 -0.098 0.000 3.211 117 G HA2 0.587 4.547 3.960 -0.000 0.000 0.262 117 G HA3 0.587 4.547 3.960 -0.000 0.000 0.262 117 G C 0.719 175.536 174.900 -0.138 0.000 1.352 117 G CA 0.017 45.059 45.100 -0.097 0.000 1.004 117 G HN 1.005 nan 8.290 nan 0.000 0.559 118 G N -1.151 107.554 108.800 -0.157 0.000 2.623 118 G HA2 0.471 4.431 3.960 -0.000 0.000 0.214 118 G HA3 0.471 4.431 3.960 -0.000 0.000 0.214 118 G C 0.529 175.094 174.900 -0.559 0.000 1.138 118 G CA 1.495 46.456 45.100 -0.232 0.000 0.794 118 G HN 1.181 nan 8.290 nan 0.000 0.535 119 A N -0.114 122.171 122.820 -0.892 0.000 2.556 119 A HA 0.791 5.110 4.320 -0.000 0.000 0.294 119 A C -2.734 174.432 177.584 -0.697 0.000 1.091 119 A CA -1.294 50.109 52.037 -1.057 0.000 0.704 119 A CB 1.438 19.377 19.000 -1.769 0.000 1.300 119 A HN 0.023 nan 8.150 nan 0.000 0.406 120 P HA 0.176 nan 4.420 nan 0.000 0.272 120 P C 0.902 178.002 177.300 -0.333 0.000 1.230 120 P CA -0.422 62.432 63.100 -0.409 0.000 0.788 120 P CB 0.705 32.190 31.700 -0.359 0.000 0.949 121 L N 2.628 123.740 121.223 -0.185 0.000 1.991 121 L HA -0.293 4.046 4.340 -0.000 0.000 0.221 121 L C 2.201 179.007 176.870 -0.107 0.000 1.079 121 L CA 2.559 57.330 54.840 -0.115 0.000 0.778 121 L CB -1.503 40.518 42.059 -0.064 0.000 0.893 121 L HN 0.508 nan 8.230 nan 0.000 0.437 122 N N -0.828 117.806 118.700 -0.110 0.000 2.192 122 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 122 N C 1.690 177.146 175.510 -0.090 0.000 1.013 122 N CA 2.041 55.044 53.050 -0.077 0.000 0.863 122 N CB -1.078 37.376 38.487 -0.056 0.000 0.990 122 N HN 0.408 nan 8.380 nan 0.000 0.430 123 V N 1.104 120.897 119.914 -0.202 0.000 2.323 123 V HA -0.138 3.982 4.120 -0.000 0.000 0.244 123 V C 2.713 178.795 176.094 -0.019 0.000 1.041 123 V CA 1.080 63.272 62.300 -0.180 0.000 1.025 123 V CB -0.435 31.090 31.823 -0.496 0.000 0.656 123 V HN 0.115 nan 8.190 nan 0.000 0.451 124 V N -0.270 119.626 119.914 -0.030 0.000 2.407 124 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 124 V C 2.564 178.733 176.094 0.126 0.000 1.055 124 V CA 1.734 64.093 62.300 0.098 0.000 1.049 124 V CB -0.725 31.138 31.823 0.066 0.000 0.662 124 V HN 0.440 nan 8.190 nan 0.000 0.455 125 K N 0.076 120.507 120.400 0.051 0.000 2.009 125 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 125 K C 2.284 178.916 176.600 0.054 0.000 1.049 125 K CA 1.949 58.261 56.287 0.043 0.000 0.929 125 K CB -0.333 32.174 32.500 0.012 0.000 0.714 125 K HN 0.554 nan 8.250 nan 0.000 0.440 126 Q N -0.630 119.204 119.800 0.057 0.000 2.084 126 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 126 Q C 2.141 178.187 176.000 0.075 0.000 0.978 126 Q CA 1.692 57.529 55.803 0.057 0.000 0.844 126 Q CB -0.267 28.509 28.738 0.062 0.000 0.898 126 Q HN 0.391 nan 8.270 nan 0.000 0.426 127 Y N 0.811 121.122 120.300 0.018 0.000 2.128 127 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 127 Y C 1.860 177.766 175.900 0.010 0.000 1.154 127 Y CA 1.936 60.049 58.100 0.022 0.000 1.149 127 Y CB -0.218 38.263 38.460 0.035 0.000 0.976 127 Y HN 0.107 nan 8.280 nan 0.000 0.505 128 I N 0.883 121.439 120.570 -0.023 0.000 2.226 128 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 128 I C 2.441 178.476 176.117 -0.135 0.000 1.100 128 I CA 2.009 63.245 61.300 -0.106 0.000 1.374 128 I CB -0.547 37.474 38.000 0.036 0.000 1.057 128 I HN 0.454 nan 8.210 nan 0.000 0.413 129 E N 0.484 120.640 120.200 -0.074 0.000 2.274 129 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 129 E C 1.445 177.994 176.600 -0.085 0.000 0.996 129 E CA 0.837 57.200 56.400 -0.062 0.000 0.840 129 E CB -0.282 29.402 29.700 -0.026 0.000 0.772 129 E HN 0.440 nan 8.360 nan 0.000 0.491 130 N N 0.717 119.343 118.700 -0.124 0.000 2.409 130 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 130 N C 1.530 176.943 175.510 -0.162 0.000 1.032 130 N CA 0.471 53.449 53.050 -0.120 0.000 0.898 130 N CB -0.109 38.317 38.487 -0.101 0.000 0.971 130 N HN 0.141 nan 8.380 nan 0.000 0.441 131 Q N 1.325 120.979 119.800 -0.243 0.000 2.084 131 Q HA -0.260 4.080 4.340 -0.000 0.000 0.215 131 Q C 1.788 177.713 176.000 -0.125 0.000 1.020 131 Q CA 1.961 57.630 55.803 -0.223 0.000 0.887 131 Q CB -0.560 28.053 28.738 -0.208 0.000 0.975 131 Q HN 0.748 nan 8.270 nan 0.000 0.413 132 Q N 0.174 119.920 119.800 -0.090 0.000 2.408 132 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 132 Q C 0.541 176.514 176.000 -0.045 0.000 0.919 132 Q CA 0.582 56.350 55.803 -0.058 0.000 0.932 132 Q CB -0.217 28.494 28.738 -0.046 0.000 1.058 132 Q HN 0.463 nan 8.270 nan 0.000 0.517 133 N N 1.464 120.136 118.700 -0.048 0.000 2.843 133 N HA 0.071 4.811 4.740 -0.000 0.000 0.284 133 N C -0.817 174.677 175.510 -0.027 0.000 1.274 133 N CA 0.383 53.414 53.050 -0.032 0.000 1.045 133 N CB 0.293 38.764 38.487 -0.026 0.000 1.370 133 N HN 0.037 nan 8.380 nan 0.000 0.525 134 S N 0.752 116.436 115.700 -0.028 0.000 3.160 134 S HA -0.289 4.181 4.470 -0.000 0.000 0.634 134 S C -0.001 174.590 174.600 -0.016 0.000 2.861 134 S CA 0.436 58.624 58.200 -0.019 0.000 3.097 134 S CB -0.831 62.363 63.200 -0.010 0.000 0.331 134 S HN 0.839 nan 8.310 nan 0.000 1.767 135 N N 2.652 121.351 118.700 -0.003 0.000 2.402 135 N HA 0.459 5.198 4.740 -0.000 0.000 0.259 135 N C -0.169 175.350 175.510 0.015 0.000 1.167 135 N CA 0.706 53.762 53.050 0.010 0.000 0.949 135 N CB -0.297 38.199 38.487 0.016 0.000 1.212 135 N HN 0.799 nan 8.380 nan 0.000 0.493 136 R N 3.658 124.169 120.500 0.018 0.000 2.513 136 R HA 0.437 4.777 4.340 -0.000 0.000 0.283 136 R C -2.604 173.726 176.300 0.049 0.000 1.535 136 R CA -1.453 54.663 56.100 0.026 0.000 1.315 136 R CB -0.531 29.777 30.300 0.013 0.000 1.163 136 R HN 0.506 nan 8.270 nan 0.000 0.573 137 P HA 0.150 nan 4.420 nan 0.000 0.269 137 P C 1.263 178.624 177.300 0.103 0.000 1.217 137 P CA 0.568 63.723 63.100 0.091 0.000 0.783 137 P CB 0.943 32.690 31.700 0.079 0.000 0.898 138 K N 0.841 121.325 120.400 0.140 0.000 1.991 138 K HA -0.131 4.189 4.320 -0.000 0.000 0.212 138 K C 1.146 177.825 176.600 0.132 0.000 1.049 138 K CA 1.702 58.080 56.287 0.152 0.000 0.932 138 K CB -0.588 32.040 32.500 0.213 0.000 0.717 138 K HN 0.593 nan 8.250 nan 0.000 0.441 139 Q N -4.415 115.463 119.800 0.130 0.000 2.833 139 Q HA 0.407 4.747 4.340 -0.000 0.000 0.340 139 Q C 1.557 177.600 176.000 0.072 0.000 0.800 139 Q CA 0.331 56.193 55.803 0.097 0.000 0.821 139 Q CB 0.766 29.568 28.738 0.107 0.000 1.340 139 Q HN 0.256 nan 8.270 nan 0.000 0.515 140 K N 0.744 121.172 120.400 0.046 0.000 1.991 140 K HA -0.137 4.183 4.320 -0.000 0.000 0.212 140 K C 1.267 177.880 176.600 0.022 0.000 1.049 140 K CA 2.357 58.660 56.287 0.028 0.000 0.932 140 K CB -0.117 32.390 32.500 0.013 0.000 0.717 140 K HN 0.511 nan 8.250 nan 0.000 0.441 141 E N -1.319 118.884 120.200 0.005 0.000 2.535 141 E HA 0.103 4.453 4.350 -0.000 0.000 0.216 141 E C -0.346 176.229 176.600 -0.043 0.000 0.845 141 E CA -0.248 56.142 56.400 -0.015 0.000 1.306 141 E CB 0.665 30.340 29.700 -0.042 0.000 1.291 141 E HN 0.266 nan 8.360 nan 0.000 0.635 142 K N 1.770 122.134 120.400 -0.059 0.000 2.405 142 K HA -0.120 4.200 4.320 -0.000 0.000 0.276 142 K C 0.030 176.683 176.600 0.088 0.000 1.099 142 K CA 0.310 56.499 56.287 -0.163 0.000 1.120 142 K CB -0.161 32.301 32.500 -0.063 0.000 0.877 142 K HN 0.235 nan 8.250 nan 0.000 0.472 143 W N 1.470 122.787 121.300 0.028 0.000 5.121 143 W HA -0.303 4.357 4.660 -0.000 0.000 0.372 143 W C 1.119 177.694 176.519 0.093 0.000 1.394 143 W CA 0.522 57.902 57.345 0.059 0.000 0.885 143 W CB -1.716 27.774 29.460 0.050 0.000 2.520 143 W HN 0.700 nan 8.180 nan 0.000 1.455 144 K N 1.278 121.792 120.400 0.190 0.000 2.025 144 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 144 K C 2.149 178.834 176.600 0.142 0.000 1.049 144 K CA 2.182 58.556 56.287 0.145 0.000 0.933 144 K CB -0.250 32.297 32.500 0.078 0.000 0.714 144 K HN 0.144 nan 8.250 nan 0.000 0.438 145 S N -0.264 115.517 115.700 0.135 0.000 2.383 145 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 145 S C 2.022 176.716 174.600 0.155 0.000 1.030 145 S CA 1.133 59.404 58.200 0.119 0.000 1.002 145 S CB -0.774 62.487 63.200 0.102 0.000 0.829 145 S HN 0.518 nan 8.310 nan 0.000 0.467 146 Y N 2.045 122.411 120.300 0.109 0.000 2.133 146 Y HA -0.051 4.499 4.550 -0.000 0.000 0.287 146 Y C 2.460 178.358 175.900 -0.003 0.000 1.134 146 Y CA 1.618 59.762 58.100 0.073 0.000 1.133 146 Y CB -0.411 38.120 38.460 0.119 0.000 0.987 146 Y HN 0.130 nan 8.280 nan 0.000 0.502 147 V N 0.677 120.639 119.914 0.080 0.000 2.343 147 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 147 V C 1.840 177.880 176.094 -0.090 0.000 1.051 147 V CA 2.195 64.455 62.300 -0.067 0.000 1.036 147 V CB -0.681 31.220 31.823 0.130 0.000 0.654 147 V HN 0.426 nan 8.190 nan 0.000 0.451 148 D N 0.183 120.580 120.400 -0.006 0.000 2.084 148 D HA -0.179 4.461 4.640 -0.000 0.000 0.194 148 D C 2.074 178.342 176.300 -0.052 0.000 0.990 148 D CA 1.682 55.679 54.000 -0.003 0.000 0.826 148 D CB -0.596 40.219 40.800 0.024 0.000 0.971 148 D HN 0.431 nan 8.370 nan 0.000 0.453 149 N N 0.193 118.851 118.700 -0.069 0.000 2.104 149 N HA -0.150 4.589 4.740 -0.000 0.000 0.190 149 N C 1.680 177.095 175.510 -0.158 0.000 1.024 149 N CA 0.663 53.666 53.050 -0.078 0.000 0.853 149 N CB -0.400 38.066 38.487 -0.035 0.000 1.008 149 N HN 0.075 nan 8.380 nan 0.000 0.424 150 L N 1.124 122.162 121.223 -0.309 0.000 2.017 150 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 150 L C 2.240 178.955 176.870 -0.258 0.000 1.073 150 L CA 1.749 56.332 54.840 -0.428 0.000 0.745 150 L CB -0.996 40.568 42.059 -0.826 0.000 0.894 150 L HN 0.314 nan 8.230 nan 0.000 0.432 151 Q N -1.392 118.326 119.800 -0.137 0.000 2.077 151 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 151 Q C 1.970 177.962 176.000 -0.014 0.000 0.989 151 Q CA 2.443 58.275 55.803 0.048 0.000 0.853 151 Q CB -0.463 28.334 28.738 0.099 0.000 0.907 151 Q HN 0.568 nan 8.270 nan 0.000 0.418 152 T N 1.109 115.632 114.554 -0.053 0.000 2.674 152 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 152 T C 1.679 176.319 174.700 -0.099 0.000 1.039 152 T CA 1.025 63.089 62.100 -0.059 0.000 1.150 152 T CB -0.034 68.804 68.868 -0.050 0.000 0.864 152 T HN 0.107 nan 8.240 nan 0.000 0.427 153 K N 1.587 121.889 120.400 -0.165 0.000 2.148 153 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 153 K C 1.877 178.334 176.600 -0.238 0.000 1.050 153 K CA 0.792 56.920 56.287 -0.266 0.000 0.942 153 K CB -0.374 31.820 32.500 -0.510 0.000 0.724 153 K HN 0.351 nan 8.250 nan 0.000 0.446 154 A N 1.226 123.945 122.820 -0.170 0.000 2.532 154 A HA 0.201 4.521 4.320 -0.000 0.000 0.273 154 A C 0.706 178.269 177.584 -0.036 0.000 1.342 154 A CA -0.284 51.697 52.037 -0.093 0.000 0.929 154 A CB -0.367 18.613 19.000 -0.033 0.000 1.051 154 A HN 0.183 nan 8.150 nan 0.000 0.521 155 L N 0.000 121.193 121.223 -0.050 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 155 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502