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 1ir2_1_4 DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.365 176.300 0.108 0.000 1.140 2 M CA 0.000 55.346 55.300 0.076 0.000 0.988 2 M CB 0.000 32.654 32.600 0.089 0.000 1.302 3 V N 1.863 121.834 119.914 0.095 0.000 2.370 3 V HA 0.286 4.406 4.120 0.000 0.000 0.279 3 V C -0.496 175.695 176.094 0.161 0.000 1.029 3 V CA -0.347 62.026 62.300 0.121 0.000 0.870 3 V CB 1.516 33.380 31.823 0.070 0.000 0.984 3 V HN 0.843 nan 8.190 nan 0.000 0.451 4 W N 4.593 125.905 121.300 0.020 0.000 2.469 4 W HA 0.096 4.756 4.660 0.000 0.000 0.321 4 W C 0.596 177.126 176.519 0.018 0.000 1.415 4 W CA 0.163 57.524 57.345 0.027 0.000 1.308 4 W CB 1.012 30.498 29.460 0.044 0.000 1.368 4 W HN 0.611 nan 8.180 nan 0.000 0.546 5 T N 8.058 122.451 114.554 -0.267 0.000 2.870 5 T HA 0.092 4.442 4.350 0.000 0.000 0.300 5 T C -0.993 173.639 174.700 -0.113 0.000 0.989 5 T CA -1.085 60.911 62.100 -0.173 0.000 1.139 5 T CB 1.267 70.002 68.868 -0.221 0.000 0.920 5 T HN 0.405 nan 8.240 nan 0.000 0.537 6 P HA 0.186 nan 4.420 nan 0.000 0.257 6 P C -0.219 177.073 177.300 -0.012 0.000 1.241 6 P CA -0.018 63.098 63.100 0.028 0.000 0.816 6 P CB 0.338 32.068 31.700 0.049 0.000 1.150 7 V N 1.509 121.396 119.914 -0.045 0.000 2.407 7 V HA 0.204 4.324 4.120 0.000 0.000 0.278 7 V C 0.546 176.602 176.094 -0.063 0.000 1.037 7 V CA -0.518 61.754 62.300 -0.047 0.000 0.900 7 V CB -0.255 31.540 31.823 -0.048 0.000 0.983 7 V HN 0.184 nan 8.190 nan 0.000 0.459 8 N N 3.270 121.946 118.700 -0.041 0.000 2.714 8 N HA -0.214 4.526 4.740 0.000 0.000 0.252 8 N C 0.206 175.701 175.510 -0.024 0.000 1.014 8 N CA 0.551 53.587 53.050 -0.025 0.000 0.735 8 N CB -0.569 37.893 38.487 -0.042 0.000 0.924 8 N HN 0.744 nan 8.380 nan 0.000 0.540 9 N N 0.636 119.325 118.700 -0.018 0.000 2.497 9 N HA 0.076 4.816 4.740 0.000 0.000 0.284 9 N C -0.876 174.670 175.510 0.059 0.000 1.459 9 N CA -0.249 52.790 53.050 -0.017 0.000 0.899 9 N CB 0.448 38.861 38.487 -0.123 0.000 1.316 9 N HN 0.105 nan 8.380 nan 0.000 0.500 10 K N 0.526 120.983 120.400 0.095 0.000 2.414 10 K HA 0.085 4.405 4.320 0.000 0.000 0.272 10 K C 0.388 177.118 176.600 0.217 0.000 0.993 10 K CA 0.232 56.573 56.287 0.089 0.000 0.964 10 K CB 0.651 33.145 32.500 -0.010 0.000 0.925 10 K HN 0.222 nan 8.250 nan 0.000 0.487 11 M N 1.221 120.927 119.600 0.177 0.000 2.821 11 M HA 0.379 4.859 4.480 0.000 0.000 0.304 11 M C -0.174 176.231 176.300 0.175 0.000 1.233 11 M CA -0.634 54.782 55.300 0.193 0.000 0.851 11 M CB 0.664 33.347 32.600 0.139 0.000 1.723 11 M HN 0.429 nan 8.290 nan 0.000 0.493 12 F N 0.812 120.851 119.950 0.149 0.000 2.619 12 F HA 0.234 4.761 4.527 0.000 0.000 0.382 12 F C 0.362 176.194 175.800 0.053 0.000 1.466 12 F CA -0.015 58.036 58.000 0.085 0.000 1.137 12 F CB 0.440 39.480 39.000 0.067 0.000 1.205 12 F HN 0.530 nan 8.300 nan 0.000 0.525 13 E N -1.041 119.236 120.200 0.128 0.000 3.454 13 E HA -0.250 4.100 4.350 0.000 0.000 0.262 13 E C 0.050 176.717 176.600 0.111 0.000 1.466 13 E CA 1.136 57.583 56.400 0.079 0.000 2.118 13 E CB -1.043 28.640 29.700 -0.029 0.000 2.041 13 E HN 0.196 nan 8.360 nan 0.000 0.490 14 T N 1.439 115.977 114.554 -0.027 0.000 2.718 14 T HA 0.042 4.392 4.350 0.000 0.000 0.265 14 T C 0.628 175.276 174.700 -0.087 0.000 1.014 14 T CA 1.327 63.309 62.100 -0.196 0.000 1.172 14 T CB -0.449 68.154 68.868 -0.443 0.000 1.007 14 T HN 0.404 nan 8.240 nan 0.000 0.500 15 F N 0.507 120.531 119.950 0.122 0.000 2.544 15 F HA -0.287 4.240 4.527 0.000 0.000 0.389 15 F C 2.049 177.936 175.800 0.146 0.000 0.588 15 F CA 0.791 58.842 58.000 0.084 0.000 1.461 15 F CB -2.718 36.256 39.000 -0.042 0.000 1.995 15 F HN 0.690 nan 8.300 nan 0.000 0.282 16 S N -1.198 114.725 115.700 0.373 0.000 2.474 16 S HA -0.111 4.359 4.470 0.000 0.000 0.235 16 S C 1.371 176.088 174.600 0.195 0.000 0.997 16 S CA 1.340 59.709 58.200 0.282 0.000 0.949 16 S CB -0.542 62.820 63.200 0.269 0.000 0.766 16 S HN 0.456 nan 8.310 nan 0.000 0.517 17 Y N 1.324 121.754 120.300 0.216 0.000 2.457 17 Y HA 0.507 5.057 4.550 0.000 0.000 0.263 17 Y C 0.807 176.816 175.900 0.181 0.000 1.164 17 Y CA -0.593 57.636 58.100 0.216 0.000 1.274 17 Y CB -0.042 38.526 38.460 0.179 0.000 1.097 17 Y HN 0.219 nan 8.280 nan 0.000 0.523 18 L N 0.191 121.573 121.223 0.265 0.000 2.400 18 L HA 0.426 4.766 4.340 0.000 0.000 0.264 18 L C -2.073 174.863 176.870 0.111 0.000 1.061 18 L CA -2.245 52.689 54.840 0.156 0.000 0.799 18 L CB 0.593 42.702 42.059 0.083 0.000 1.240 18 L HN -0.168 nan 8.230 nan 0.000 0.461 19 P HA 0.150 nan 4.420 nan 0.000 0.272 19 P C -2.495 174.829 177.300 0.040 0.000 1.230 19 P CA -0.897 62.238 63.100 0.058 0.000 0.788 19 P CB -0.195 31.525 31.700 0.033 0.000 0.949 20 P HA -0.023 nan 4.420 nan 0.000 0.260 20 P C -0.582 176.711 177.300 -0.012 0.000 1.172 20 P CA 0.263 63.388 63.100 0.041 0.000 0.760 20 P CB 0.104 31.847 31.700 0.072 0.000 0.773 21 L N 3.141 124.335 121.223 -0.049 0.000 2.499 21 L HA 0.061 4.401 4.340 0.000 0.000 0.273 21 L C 1.152 177.987 176.870 -0.059 0.000 1.195 21 L CA 0.787 55.562 54.840 -0.108 0.000 0.882 21 L CB -0.277 41.666 42.059 -0.193 0.000 1.133 21 L HN 0.433 nan 8.230 nan 0.000 0.483 22 S N 1.396 117.057 115.700 -0.065 0.000 2.624 22 S HA 0.185 4.655 4.470 0.000 0.000 0.263 22 S C 0.783 175.365 174.600 -0.030 0.000 1.287 22 S CA -0.685 57.493 58.200 -0.037 0.000 0.990 22 S CB 0.707 63.884 63.200 -0.038 0.000 0.950 22 S HN 0.617 nan 8.310 nan 0.000 0.561 23 D N 0.543 120.935 120.400 -0.014 0.000 2.144 23 D HA -0.141 4.499 4.640 0.000 0.000 0.199 23 D C 1.722 178.019 176.300 -0.004 0.000 0.984 23 D CA 1.562 55.561 54.000 -0.001 0.000 0.834 23 D CB -0.294 40.506 40.800 0.001 0.000 0.955 23 D HN 0.873 nan 8.370 nan 0.000 0.465 24 E N 0.849 121.038 120.200 -0.017 0.000 2.072 24 E HA -0.199 4.151 4.350 0.000 0.000 0.191 24 E C 1.953 178.530 176.600 -0.038 0.000 0.985 24 E CA 0.883 57.271 56.400 -0.021 0.000 0.801 24 E CB 0.110 29.795 29.700 -0.025 0.000 0.750 24 E HN 0.282 nan 8.360 nan 0.000 0.452 25 Q N 0.188 119.945 119.800 -0.070 0.000 2.084 25 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 25 Q C 2.377 178.299 176.000 -0.131 0.000 0.978 25 Q CA 1.449 57.173 55.803 -0.131 0.000 0.844 25 Q CB -0.065 28.561 28.738 -0.188 0.000 0.898 25 Q HN 0.429 nan 8.270 nan 0.000 0.426 26 I N 0.632 121.162 120.570 -0.066 0.000 2.226 26 I HA -0.269 3.901 4.170 0.000 0.000 0.245 26 I C 2.420 178.599 176.117 0.103 0.000 1.100 26 I CA 0.927 62.253 61.300 0.043 0.000 1.374 26 I CB -0.401 37.676 38.000 0.130 0.000 1.057 26 I HN 0.163 nan 8.210 nan 0.000 0.413 27 A N 0.758 123.613 122.820 0.058 0.000 1.933 27 A HA -0.173 4.147 4.320 0.000 0.000 0.218 27 A C 2.535 180.160 177.584 0.069 0.000 1.175 27 A CA 1.833 53.909 52.037 0.065 0.000 0.628 27 A CB -0.756 18.266 19.000 0.037 0.000 0.814 27 A HN 0.444 nan 8.150 nan 0.000 0.444 28 A N -1.104 121.735 122.820 0.031 0.000 1.933 28 A HA -0.173 4.147 4.320 0.000 0.000 0.218 28 A C 2.106 179.740 177.584 0.084 0.000 1.175 28 A CA 1.620 53.673 52.037 0.027 0.000 0.628 28 A CB -0.410 18.568 19.000 -0.037 0.000 0.814 28 A HN 0.503 nan 8.150 nan 0.000 0.444 29 Q N -0.334 119.522 119.800 0.094 0.000 2.119 29 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 29 Q C 2.296 178.505 176.000 0.348 0.000 0.972 29 Q CA 1.444 57.387 55.803 0.234 0.000 0.847 29 Q CB -0.733 28.150 28.738 0.241 0.000 0.903 29 Q HN 0.494 nan 8.270 nan 0.000 0.433 30 V N 1.940 122.014 119.914 0.266 0.000 2.427 30 V HA -0.215 3.905 4.120 0.000 0.000 0.248 30 V C 1.747 177.947 176.094 0.176 0.000 1.051 30 V CA 1.817 64.245 62.300 0.214 0.000 1.048 30 V CB -0.474 31.439 31.823 0.150 0.000 0.666 30 V HN 0.251 nan 8.190 nan 0.000 0.456 31 D N -0.971 119.522 120.400 0.155 0.000 2.144 31 D HA -0.200 4.440 4.640 0.000 0.000 0.199 31 D C 1.943 178.334 176.300 0.152 0.000 0.984 31 D CA 1.389 55.461 54.000 0.119 0.000 0.834 31 D CB -0.186 40.671 40.800 0.095 0.000 0.955 31 D HN 0.546 nan 8.370 nan 0.000 0.465 32 Y N 1.695 122.041 120.300 0.077 0.000 2.145 32 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 32 Y C 2.242 178.187 175.900 0.075 0.000 1.145 32 Y CA 1.030 59.179 58.100 0.082 0.000 1.148 32 Y CB -0.499 38.063 38.460 0.170 0.000 0.981 32 Y HN -0.098 nan 8.280 nan 0.000 0.507 33 I N -1.200 119.489 120.570 0.198 0.000 2.127 33 I HA -0.349 3.821 4.170 0.000 0.000 0.241 33 I C 2.256 178.358 176.117 -0.025 0.000 1.075 33 I CA 1.619 63.030 61.300 0.185 0.000 1.334 33 I CB -0.759 37.388 38.000 0.245 0.000 1.040 33 I HN 0.049 nan 8.210 nan 0.000 0.405 34 V N 1.088 121.002 119.914 0.000 0.000 2.343 34 V HA -0.281 3.839 4.120 0.000 0.000 0.247 34 V C 2.706 178.722 176.094 -0.130 0.000 1.051 34 V CA 1.947 64.224 62.300 -0.038 0.000 1.036 34 V CB -1.067 30.760 31.823 0.006 0.000 0.654 34 V HN 0.515 nan 8.190 nan 0.000 0.451 35 A N 0.074 122.806 122.820 -0.148 0.000 2.019 35 A HA -0.197 4.123 4.320 0.000 0.000 0.219 35 A C 1.932 179.306 177.584 -0.350 0.000 1.164 35 A CA 1.825 53.751 52.037 -0.185 0.000 0.644 35 A CB -0.502 18.430 19.000 -0.113 0.000 0.805 35 A HN 0.627 nan 8.150 nan 0.000 0.449 36 N N -1.062 117.258 118.700 -0.634 0.000 2.280 36 N HA 0.124 4.864 4.740 0.000 0.000 0.192 36 N C 1.000 175.989 175.510 -0.868 0.000 1.109 36 N CA 0.846 53.288 53.050 -1.013 0.000 0.855 36 N CB 0.437 37.618 38.487 -2.177 0.000 0.974 36 N HN 0.589 nan 8.380 nan 0.000 0.482 37 G N 0.776 109.290 108.800 -0.477 0.000 2.176 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.252 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.252 37 G C -0.227 174.634 174.900 -0.065 0.000 1.024 37 G CA -0.163 44.805 45.100 -0.220 0.000 0.755 37 G HN 0.208 nan 8.290 nan 0.000 0.507 38 W N -0.572 120.719 121.300 -0.016 0.000 2.253 38 W HA 0.668 5.328 4.660 0.000 0.000 0.348 38 W C 0.813 177.350 176.519 0.029 0.000 1.229 38 W CA -1.619 55.731 57.345 0.008 0.000 1.335 38 W CB 0.279 29.719 29.460 -0.035 0.000 1.165 38 W HN 0.053 nan 8.180 nan 0.000 0.631 39 I N 3.776 124.534 120.570 0.312 0.000 2.297 39 I HA 0.144 4.314 4.170 0.000 0.000 0.291 39 I C -2.027 174.126 176.117 0.061 0.000 1.033 39 I CA -1.833 59.574 61.300 0.178 0.000 1.253 39 I CB 0.522 38.657 38.000 0.225 0.000 1.396 39 I HN -0.198 nan 8.210 nan 0.000 0.476 40 P HA 0.172 nan 4.420 nan 0.000 0.275 40 P C -0.806 176.459 177.300 -0.058 0.000 1.228 40 P CA -0.349 62.732 63.100 -0.032 0.000 0.786 40 P CB 0.897 32.604 31.700 0.012 0.000 0.927 41 C N 3.401 122.649 119.300 -0.088 0.000 3.181 41 C HA 0.514 4.974 4.460 0.000 0.000 0.362 41 C C -1.636 173.358 174.990 0.006 0.000 1.125 41 C CA -0.506 58.511 59.018 -0.002 0.000 1.265 41 C CB -0.024 27.773 27.740 0.094 0.000 1.632 41 C HN 0.444 nan 8.230 nan 0.000 0.525 42 L N 4.107 125.412 121.223 0.137 0.000 2.325 42 L HA 0.720 5.060 4.340 0.000 0.000 0.278 42 L C -0.142 176.905 176.870 0.295 0.000 1.023 42 L CA -0.188 54.747 54.840 0.158 0.000 0.811 42 L CB 1.690 43.840 42.059 0.153 0.000 1.249 42 L HN 0.670 nan 8.230 nan 0.000 0.431 43 E N 2.249 122.625 120.200 0.294 0.000 2.340 43 E HA 0.615 4.965 4.350 0.000 0.000 0.273 43 E C -1.578 175.368 176.600 0.578 0.000 0.891 43 E CA -0.649 55.995 56.400 0.408 0.000 0.757 43 E CB 2.916 32.801 29.700 0.309 0.000 1.231 43 E HN 0.356 nan 8.360 nan 0.000 0.439 44 F N -0.405 119.691 119.950 0.244 0.000 2.664 44 F HA 0.930 5.457 4.527 0.000 0.000 0.317 44 F C -1.385 174.185 175.800 -0.384 0.000 1.108 44 F CA -1.172 56.813 58.000 -0.025 0.000 0.957 44 F CB 1.304 40.186 39.000 -0.196 0.000 1.365 44 F HN 0.535 nan 8.300 nan 0.000 0.475 45 A N 0.671 123.100 122.820 -0.652 0.000 2.594 45 A HA 0.577 4.897 4.320 0.000 0.000 0.296 45 A C -1.229 176.121 177.584 -0.391 0.000 1.061 45 A CA -0.742 50.812 52.037 -0.804 0.000 0.689 45 A CB 1.205 19.265 19.000 -1.568 0.000 1.280 45 A HN 1.045 nan 8.150 nan 0.000 0.406 46 E N 1.124 121.188 120.200 -0.225 0.000 2.374 46 E HA 0.424 4.774 4.350 0.000 0.000 0.260 46 E C 0.575 177.178 176.600 0.004 0.000 1.101 46 E CA 0.012 56.387 56.400 -0.041 0.000 0.907 46 E CB 0.690 30.390 29.700 0.000 0.000 1.014 46 E HN 0.393 nan 8.360 nan 0.000 0.427 47 S N 1.478 117.266 115.700 0.147 0.000 2.378 47 S HA -0.222 4.248 4.470 0.000 0.000 0.229 47 S C 1.090 175.768 174.600 0.131 0.000 1.052 47 S CA 1.840 60.196 58.200 0.260 0.000 1.084 47 S CB -0.456 62.898 63.200 0.257 0.000 0.950 47 S HN 0.593 nan 8.310 nan 0.000 0.440 48 D N 0.703 121.153 120.400 0.082 0.000 2.351 48 D HA -0.023 4.617 4.640 0.000 0.000 0.216 48 D C 1.164 177.480 176.300 0.027 0.000 0.968 48 D CA 0.824 54.863 54.000 0.065 0.000 0.899 48 D CB 0.004 40.834 40.800 0.050 0.000 0.907 48 D HN 0.333 nan 8.370 nan 0.000 0.514 49 K N -0.285 120.086 120.400 -0.048 0.000 2.478 49 K HA 0.348 4.668 4.320 0.000 0.000 0.205 49 K C 1.159 177.651 176.600 -0.179 0.000 1.033 49 K CA -0.106 56.123 56.287 -0.096 0.000 1.091 49 K CB 1.310 33.715 32.500 -0.158 0.000 0.844 49 K HN -0.042 nan 8.250 nan 0.000 0.507 50 A N 0.328 123.024 122.820 -0.207 0.000 1.898 50 A HA 0.025 4.345 4.320 0.000 0.000 0.214 50 A C 0.361 177.786 177.584 -0.265 0.000 1.183 50 A CA 0.968 52.789 52.037 -0.358 0.000 0.622 50 A CB -0.120 18.358 19.000 -0.870 0.000 0.824 50 A HN 0.177 nan 8.150 nan 0.000 0.444 51 Y N -0.782 119.501 120.300 -0.028 0.000 2.420 51 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 51 Y C 0.547 176.419 175.900 -0.046 0.000 1.094 51 Y CA -1.305 56.739 58.100 -0.093 0.000 1.126 51 Y CB 1.107 39.479 38.460 -0.146 0.000 1.217 51 Y HN 0.160 nan 8.280 nan 0.000 0.462 52 V N 0.600 120.549 119.914 0.058 0.000 2.928 52 V HA 0.402 4.522 4.120 0.000 0.000 0.307 52 V C 0.052 176.181 176.094 0.058 0.000 1.105 52 V CA -0.292 62.016 62.300 0.012 0.000 1.223 52 V CB 0.043 31.773 31.823 -0.155 0.000 0.930 52 V HN 0.842 nan 8.190 nan 0.000 0.499 53 S N 1.727 117.487 115.700 0.100 0.000 2.671 53 S HA 0.581 5.051 4.470 0.000 0.000 0.277 53 S C -0.192 174.507 174.600 0.165 0.000 1.165 53 S CA -0.750 57.516 58.200 0.111 0.000 0.822 53 S CB 1.980 65.234 63.200 0.090 0.000 1.150 53 S HN 0.741 nan 8.310 nan 0.000 0.479 54 N N 0.605 119.384 118.700 0.132 0.000 2.200 54 N HA 0.066 4.806 4.740 0.000 0.000 0.224 54 N C 1.263 176.797 175.510 0.039 0.000 1.179 54 N CA 0.213 53.342 53.050 0.131 0.000 0.877 54 N CB 0.277 38.832 38.487 0.112 0.000 1.072 54 N HN 0.825 nan 8.380 nan 0.000 0.519 55 E N 1.016 121.237 120.200 0.035 0.000 2.114 55 E HA -0.173 4.177 4.350 0.000 0.000 0.199 55 E C 0.999 177.537 176.600 -0.103 0.000 1.008 55 E CA 1.331 57.721 56.400 -0.018 0.000 0.810 55 E CB -0.455 29.250 29.700 0.009 0.000 0.739 55 E HN -0.013 nan 8.360 nan 0.000 0.456 56 S N 1.249 116.883 115.700 -0.111 0.000 2.442 56 S HA 0.024 4.494 4.470 0.000 0.000 0.236 56 S C 2.008 176.099 174.600 -0.849 0.000 1.007 56 S CA 0.847 58.856 58.200 -0.318 0.000 0.965 56 S CB -0.273 62.830 63.200 -0.162 0.000 0.773 56 S HN 0.554 nan 8.310 nan 0.000 0.504 57 A N 1.250 123.582 122.820 -0.814 0.000 2.131 57 A HA -0.038 4.282 4.320 0.000 0.000 0.220 57 A C 1.898 179.159 177.584 -0.539 0.000 1.158 57 A CA 0.798 52.243 52.037 -0.987 0.000 0.665 57 A CB -0.693 18.100 19.000 -0.346 0.000 0.795 57 A HN 0.580 nan 8.150 nan 0.000 0.460 58 I N -0.949 119.412 120.570 -0.350 0.000 2.454 58 I HA -0.211 3.959 4.170 0.000 0.000 0.254 58 I C 2.022 178.057 176.117 -0.137 0.000 1.156 58 I CA 1.109 62.305 61.300 -0.174 0.000 1.433 58 I CB -0.063 37.868 38.000 -0.114 0.000 1.082 58 I HN 0.305 nan 8.210 nan 0.000 0.432 59 R N -0.177 120.197 120.500 -0.210 0.000 2.310 59 R HA 0.100 4.440 4.340 0.000 0.000 0.202 59 R C -0.191 176.220 176.300 0.186 0.000 0.933 59 R CA -0.097 55.983 56.100 -0.033 0.000 1.054 59 R CB 0.091 30.381 30.300 -0.018 0.000 0.985 59 R HN 0.122 nan 8.270 nan 0.000 0.489 60 F N -0.032 119.859 119.950 -0.100 0.000 2.378 60 F HA 0.444 4.971 4.527 0.000 0.000 0.325 60 F C 1.471 177.228 175.800 -0.072 0.000 1.097 60 F CA -1.706 56.229 58.000 -0.108 0.000 1.079 60 F CB 0.230 39.139 39.000 -0.153 0.000 1.240 60 F HN -0.080 nan 8.300 nan 0.000 0.519 61 G N -0.195 108.674 108.800 0.115 0.000 2.714 61 G HA2 0.227 4.187 3.960 0.000 0.000 0.197 61 G HA3 0.227 4.187 3.960 0.000 0.000 0.197 61 G C -0.474 174.451 174.900 0.042 0.000 1.449 61 G CA -0.494 44.631 45.100 0.041 0.000 1.065 61 G HN 0.455 nan 8.290 nan 0.000 0.575 62 S N 0.615 116.318 115.700 0.004 0.000 3.697 62 S HA 0.259 4.729 4.470 0.000 0.000 0.207 62 S C 0.561 175.145 174.600 -0.026 0.000 1.459 62 S CA -0.165 58.038 58.200 0.004 0.000 1.122 62 S CB -0.178 63.022 63.200 -0.001 0.000 1.311 62 S HN 0.937 nan 8.310 nan 0.000 0.487 63 V N -1.166 118.716 119.914 -0.055 0.000 2.925 63 V HA 0.300 4.420 4.120 0.000 0.000 0.361 63 V C 1.090 177.111 176.094 -0.121 0.000 1.361 63 V CA -0.143 62.077 62.300 -0.133 0.000 1.184 63 V CB -0.245 31.422 31.823 -0.260 0.000 1.245 63 V HN 0.500 nan 8.190 nan 0.000 0.575 64 S N -1.271 114.455 115.700 0.042 0.000 2.562 64 S HA 0.043 4.513 4.470 0.000 0.000 0.221 64 S C 0.912 175.532 174.600 0.032 0.000 0.975 64 S CA 0.317 58.606 58.200 0.148 0.000 0.918 64 S CB -0.866 62.448 63.200 0.190 0.000 0.772 64 S HN 0.639 nan 8.310 nan 0.000 0.531 65 C N 2.570 121.863 119.300 -0.012 0.000 2.419 65 C HA 0.126 4.586 4.460 0.000 0.000 0.398 65 C C 1.484 176.422 174.990 -0.086 0.000 1.498 65 C CA 0.025 59.020 59.018 -0.040 0.000 1.494 65 C CB -2.037 25.690 27.740 -0.022 0.000 2.485 65 C HN 0.811 nan 8.230 nan 0.000 0.608 66 L N 2.121 123.237 121.223 -0.179 0.000 4.001 66 L HA -0.241 4.099 4.340 0.000 0.000 0.413 66 L C -0.200 176.447 176.870 -0.371 0.000 1.185 66 L CA 0.448 55.144 54.840 -0.240 0.000 0.963 66 L CB -1.551 40.483 42.059 -0.042 0.000 1.976 66 L HN 0.843 nan 8.230 nan 0.000 0.939 67 Y N 0.175 120.101 120.300 -0.624 0.000 2.352 67 Y HA 0.647 5.197 4.550 0.000 0.000 0.339 67 Y C -0.490 175.034 175.900 -0.626 0.000 0.992 67 Y CA -0.750 57.130 58.100 -0.366 0.000 1.100 67 Y CB 1.011 39.464 38.460 -0.012 0.000 1.192 67 Y HN 0.029 nan 8.280 nan 0.000 0.458 68 Y N 3.351 123.293 120.300 -0.597 0.000 2.519 68 Y HA 0.291 4.841 4.550 0.000 0.000 0.336 68 Y C -0.553 175.078 175.900 -0.447 0.000 1.089 68 Y CA -1.519 56.402 58.100 -0.299 0.000 1.025 68 Y CB 1.405 39.776 38.460 -0.150 0.000 1.318 68 Y HN 0.547 nan 8.280 nan 0.000 0.452 69 D N 1.921 122.323 120.400 0.003 0.000 2.354 69 D HA 0.162 4.802 4.640 0.000 0.000 0.247 69 D C -0.031 176.304 176.300 0.059 0.000 1.138 69 D CA 0.230 54.249 54.000 0.032 0.000 0.958 69 D CB 0.729 41.608 40.800 0.130 0.000 1.144 69 D HN 0.699 nan 8.370 nan 0.000 0.458 70 N N 0.164 118.918 118.700 0.090 0.000 2.878 70 N HA -0.189 4.551 4.740 0.000 0.000 0.247 70 N C 0.885 176.492 175.510 0.162 0.000 1.021 70 N CA 0.581 53.718 53.050 0.146 0.000 0.873 70 N CB -0.841 37.723 38.487 0.128 0.000 1.128 70 N HN 0.462 nan 8.380 nan 0.000 0.571 71 R N -0.824 119.687 120.500 0.018 0.000 2.075 71 R HA 0.059 4.399 4.340 0.000 0.000 0.226 71 R C 0.103 176.346 176.300 -0.095 0.000 1.114 71 R CA 0.782 56.806 56.100 -0.126 0.000 0.972 71 R CB -0.004 30.141 30.300 -0.258 0.000 0.869 71 R HN 0.164 nan 8.270 nan 0.000 0.437 72 Y N -0.465 119.876 120.300 0.069 0.000 2.359 72 Y HA -0.011 4.539 4.550 0.000 0.000 0.330 72 Y C 0.293 176.368 175.900 0.293 0.000 1.143 72 Y CA -0.336 57.824 58.100 0.100 0.000 1.318 72 Y CB 0.388 38.885 38.460 0.061 0.000 1.234 72 Y HN -0.033 nan 8.280 nan 0.000 0.522 73 W N 0.147 121.504 121.300 0.095 0.000 3.075 73 W HA 0.497 5.157 4.660 0.000 0.000 0.334 73 W C -0.560 175.871 176.519 -0.148 0.000 1.288 73 W CA -1.280 56.028 57.345 -0.061 0.000 1.095 73 W CB 0.541 29.959 29.460 -0.070 0.000 1.564 73 W HN 0.144 nan 8.180 nan 0.000 0.629 74 T N 2.456 116.893 114.554 -0.194 0.000 2.799 74 T HA 0.331 4.681 4.350 0.000 0.000 0.286 74 T C 0.017 174.573 174.700 -0.240 0.000 0.973 74 T CA -0.555 61.293 62.100 -0.420 0.000 1.035 74 T CB 0.564 68.840 68.868 -0.987 0.000 0.932 74 T HN 0.260 nan 8.240 nan 0.000 0.469 75 M N 4.367 123.972 119.600 0.008 0.000 2.219 75 M HA 0.194 4.674 4.480 0.000 0.000 0.353 75 M C -0.476 176.056 176.300 0.388 0.000 1.304 75 M CA -0.427 54.990 55.300 0.194 0.000 1.115 75 M CB 0.544 33.222 32.600 0.130 0.000 1.664 75 M HN 0.718 nan 8.290 nan 0.000 0.459 76 W N 8.767 130.253 121.300 0.310 0.000 2.387 76 W HA 0.213 4.873 4.660 0.000 0.000 0.310 76 W C -0.180 176.435 176.519 0.160 0.000 1.181 76 W CA -0.269 57.251 57.345 0.291 0.000 1.333 76 W CB 0.494 30.068 29.460 0.191 0.000 1.286 76 W HN 0.922 nan 8.180 nan 0.000 0.455 77 K N 1.905 122.072 120.400 -0.387 0.000 1.751 77 K HA -0.306 4.014 4.320 0.000 0.000 0.134 77 K C -0.359 176.190 176.600 -0.084 0.000 1.167 77 K CA 1.532 57.618 56.287 -0.334 0.000 0.330 77 K CB -1.367 30.852 32.500 -0.470 0.000 0.663 77 K HN 0.541 nan 8.250 nan 0.000 0.817 78 L N 0.693 121.889 121.223 -0.045 0.000 2.359 78 L HA 0.481 4.821 4.340 0.000 0.000 0.256 78 L C -2.502 174.334 176.870 -0.057 0.000 1.026 78 L CA -2.269 52.573 54.840 0.003 0.000 0.828 78 L CB 1.932 44.022 42.059 0.052 0.000 1.406 78 L HN 0.301 nan 8.230 nan 0.000 0.413 79 P HA 0.126 nan 4.420 nan 0.000 0.266 79 P C -0.595 176.355 177.300 -0.583 0.000 1.195 79 P CA 0.194 63.044 63.100 -0.417 0.000 0.768 79 P CB 0.347 31.599 31.700 -0.747 0.000 0.838 80 M N 3.058 122.477 119.600 -0.302 0.000 3.596 80 M HA 0.173 4.653 4.480 0.000 0.000 0.219 80 M C -0.440 175.800 176.300 -0.101 0.000 1.471 80 M CA -0.082 55.134 55.300 -0.140 0.000 1.644 80 M CB -0.929 31.659 32.600 -0.020 0.000 1.083 80 M HN 0.192 nan 8.290 nan 0.000 0.579 81 F N 0.951 120.957 119.950 0.094 0.000 2.578 81 F HA 0.256 4.783 4.527 0.000 0.000 0.376 81 F C 1.620 177.459 175.800 0.064 0.000 1.085 81 F CA 1.042 59.091 58.000 0.082 0.000 1.260 81 F CB -0.040 38.998 39.000 0.063 0.000 1.095 81 F HN 0.772 nan 8.300 nan 0.000 0.573 82 G N 1.039 109.986 108.800 0.245 0.000 2.184 82 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 82 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 82 G C 0.369 175.330 174.900 0.101 0.000 0.975 82 G CA -0.171 45.017 45.100 0.147 0.000 0.642 82 G HN 0.950 nan 8.290 nan 0.000 0.536 83 C N 0.989 120.347 119.300 0.096 0.000 2.633 83 C HA 0.615 5.075 4.460 0.000 0.000 0.415 83 C C 1.679 176.701 174.990 0.053 0.000 1.393 83 C CA 0.547 59.605 59.018 0.067 0.000 1.700 83 C CB -0.349 27.426 27.740 0.058 0.000 2.541 83 C HN 0.522 nan 8.230 nan 0.000 0.603 84 R N 1.898 122.423 120.500 0.041 0.000 2.572 84 R HA 0.213 4.553 4.340 0.000 0.000 0.370 84 R C -0.883 175.432 176.300 0.025 0.000 1.005 84 R CA -0.134 55.982 56.100 0.027 0.000 1.146 84 R CB 0.242 30.555 30.300 0.021 0.000 1.390 84 R HN 0.745 nan 8.270 nan 0.000 0.553 85 D N 0.791 121.211 120.400 0.033 0.000 2.462 85 D HA 0.168 4.808 4.640 0.000 0.000 0.245 85 D C -1.624 174.698 176.300 0.038 0.000 1.122 85 D CA -2.461 51.558 54.000 0.032 0.000 0.864 85 D CB 1.816 42.635 40.800 0.031 0.000 1.098 85 D HN -0.174 nan 8.370 nan 0.000 0.541 86 P HA -0.188 nan 4.420 nan 0.000 0.218 86 P C 1.574 178.901 177.300 0.044 0.000 1.148 86 P CA 0.782 63.911 63.100 0.048 0.000 0.822 86 P CB 0.232 31.963 31.700 0.050 0.000 0.784 87 M N -0.329 119.293 119.600 0.037 0.000 2.159 87 M HA -0.131 4.349 4.480 0.000 0.000 0.263 87 M C 2.331 178.653 176.300 0.036 0.000 1.063 87 M CA 1.490 56.810 55.300 0.033 0.000 1.110 87 M CB -1.655 30.962 32.600 0.028 0.000 1.374 87 M HN 0.090 nan 8.290 nan 0.000 0.411 88 Q N -0.433 119.392 119.800 0.041 0.000 2.096 88 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 88 Q C 2.097 178.129 176.000 0.053 0.000 0.982 88 Q CA 1.548 57.380 55.803 0.048 0.000 0.850 88 Q CB 0.050 28.817 28.738 0.049 0.000 0.901 88 Q HN 0.358 nan 8.270 nan 0.000 0.422 89 V N 0.843 120.787 119.914 0.050 0.000 2.307 89 V HA -0.261 3.859 4.120 0.000 0.000 0.245 89 V C 2.206 178.321 176.094 0.034 0.000 1.045 89 V CA 1.421 63.749 62.300 0.047 0.000 1.024 89 V CB -0.532 31.319 31.823 0.047 0.000 0.651 89 V HN 0.366 nan 8.190 nan 0.000 0.449 90 L N -0.462 120.781 121.223 0.033 0.000 2.131 90 L HA -0.181 4.159 4.340 0.000 0.000 0.210 90 L C 2.788 179.663 176.870 0.008 0.000 1.092 90 L CA 1.622 56.475 54.840 0.021 0.000 0.759 90 L CB -0.569 41.506 42.059 0.027 0.000 0.903 90 L HN 0.264 nan 8.230 nan 0.000 0.435 91 R N -0.532 119.981 120.500 0.022 0.000 2.090 91 R HA -0.104 4.236 4.340 0.000 0.000 0.228 91 R C 2.207 178.523 176.300 0.026 0.000 1.110 91 R CA 0.732 56.846 56.100 0.023 0.000 0.973 91 R CB -0.109 30.214 30.300 0.038 0.000 0.869 91 R HN 0.256 nan 8.270 nan 0.000 0.440 92 E N 0.890 121.121 120.200 0.052 0.000 2.106 92 E HA -0.126 4.224 4.350 0.000 0.000 0.192 92 E C 1.997 178.541 176.600 -0.093 0.000 0.984 92 E CA 0.931 57.385 56.400 0.090 0.000 0.806 92 E CB -0.067 29.741 29.700 0.180 0.000 0.750 92 E HN 0.381 nan 8.360 nan 0.000 0.458 93 I N 0.414 120.927 120.570 -0.095 0.000 2.226 93 I HA -0.249 3.921 4.170 0.000 0.000 0.245 93 I C 2.336 178.333 176.117 -0.199 0.000 1.100 93 I CA 0.762 61.963 61.300 -0.165 0.000 1.374 93 I CB -0.292 37.655 38.000 -0.090 0.000 1.057 93 I HN -0.050 nan 8.210 nan 0.000 0.413 94 V N 1.069 120.909 119.914 -0.123 0.000 2.295 94 V HA -0.282 3.838 4.120 0.000 0.000 0.246 94 V C 2.732 178.733 176.094 -0.155 0.000 1.049 94 V CA 2.012 64.244 62.300 -0.113 0.000 1.024 94 V CB -0.977 30.813 31.823 -0.056 0.000 0.648 94 V HN 0.491 nan 8.190 nan 0.000 0.447 95 A N -1.049 121.694 122.820 -0.129 0.000 1.902 95 A HA -0.284 4.036 4.320 0.000 0.000 0.217 95 A C 2.430 179.755 177.584 -0.432 0.000 1.181 95 A CA 2.089 54.072 52.037 -0.089 0.000 0.623 95 A CB -1.164 17.939 19.000 0.171 0.000 0.818 95 A HN 0.619 nan 8.150 nan 0.000 0.443 96 C N -0.035 118.689 119.300 -0.960 0.000 2.453 96 C HA -0.101 4.359 4.460 0.000 0.000 0.277 96 C C 3.186 177.702 174.990 -0.790 0.000 1.262 96 C CA 2.290 60.265 59.018 -1.739 0.000 1.718 96 C CB -1.439 25.262 27.740 -1.732 0.000 2.031 96 C HN 0.733 nan 8.230 nan 0.000 0.480 97 T N -1.049 113.217 114.554 -0.480 0.000 2.915 97 T HA -0.196 4.154 4.350 0.000 0.000 0.269 97 T C 1.864 176.431 174.700 -0.222 0.000 1.071 97 T CA 1.783 63.716 62.100 -0.279 0.000 1.132 97 T CB -0.498 68.248 68.868 -0.203 0.000 0.878 97 T HN 0.749 nan 8.240 nan 0.000 0.479 98 K N 1.419 121.681 120.400 -0.231 0.000 2.062 98 K HA 0.167 4.487 4.320 0.000 0.000 0.205 98 K C 2.583 179.064 176.600 -0.199 0.000 1.051 98 K CA 0.969 57.155 56.287 -0.167 0.000 0.941 98 K CB -0.502 31.926 32.500 -0.120 0.000 0.719 98 K HN 0.376 nan 8.250 nan 0.000 0.440 99 A N 0.190 122.855 122.820 -0.258 0.000 1.968 99 A HA 0.013 4.333 4.320 0.000 0.000 0.217 99 A C 0.437 177.592 177.584 -0.714 0.000 1.169 99 A CA 0.796 52.602 52.037 -0.385 0.000 0.638 99 A CB -0.064 18.828 19.000 -0.181 0.000 0.812 99 A HN 0.291 nan 8.150 nan 0.000 0.446 100 F N -0.501 119.292 119.950 -0.262 0.000 2.622 100 F HA 0.307 4.834 4.527 0.000 0.000 0.338 100 F C -1.761 173.924 175.800 -0.192 0.000 1.334 100 F CA -1.777 56.096 58.000 -0.213 0.000 1.179 100 F CB 1.554 40.372 39.000 -0.302 0.000 1.471 100 F HN 0.066 nan 8.300 nan 0.000 0.576 101 P HA -0.100 nan 4.420 nan 0.000 0.226 101 P C 0.225 177.485 177.300 -0.066 0.000 1.153 101 P CA 1.302 64.356 63.100 -0.076 0.000 0.777 101 P CB 0.490 32.140 31.700 -0.083 0.000 0.794 102 D N -0.704 119.681 120.400 -0.024 0.000 2.440 102 D HA 0.267 4.907 4.640 0.000 0.000 0.216 102 D C 0.683 176.952 176.300 -0.052 0.000 1.150 102 D CA -0.007 53.969 54.000 -0.040 0.000 0.832 102 D CB 0.943 41.742 40.800 -0.002 0.000 0.992 102 D HN 0.142 nan 8.370 nan 0.000 0.502 103 A N 0.108 122.910 122.820 -0.030 0.000 2.299 103 A HA 0.552 4.872 4.320 0.000 0.000 0.332 103 A C -0.930 176.556 177.584 -0.162 0.000 1.131 103 A CA -0.520 51.495 52.037 -0.035 0.000 0.844 103 A CB 0.902 19.962 19.000 0.098 0.000 1.251 103 A HN -0.023 nan 8.150 nan 0.000 0.486 104 Y N -0.000 120.175 120.300 -0.209 0.000 2.319 104 Y HA 0.442 4.992 4.550 0.000 0.000 0.328 104 Y C 0.226 176.063 175.900 -0.105 0.000 1.133 104 Y CA 0.478 58.432 58.100 -0.244 0.000 1.265 104 Y CB 1.302 39.532 38.460 -0.384 0.000 1.218 104 Y HN 0.328 nan 8.280 nan 0.000 0.508 105 V N 4.684 124.684 119.914 0.143 0.000 2.760 105 V HA 0.596 4.716 4.120 0.000 0.000 0.309 105 V C -0.767 175.426 176.094 0.166 0.000 1.077 105 V CA -1.177 61.242 62.300 0.197 0.000 0.910 105 V CB 2.040 33.863 31.823 -0.000 0.000 1.008 105 V HN 0.787 nan 8.190 nan 0.000 0.424 106 R N 3.579 124.189 120.500 0.183 0.000 2.744 106 R HA 0.856 5.196 4.340 0.000 0.000 0.279 106 R C -1.783 174.420 176.300 -0.162 0.000 0.977 106 R CA -0.887 55.181 56.100 -0.053 0.000 0.906 106 R CB 2.318 32.528 30.300 -0.150 0.000 1.197 106 R HN 0.534 nan 8.270 nan 0.000 0.463 107 L N 3.148 124.138 121.223 -0.388 0.000 2.295 107 L HA 0.559 4.899 4.340 0.000 0.000 0.285 107 L C -0.600 175.993 176.870 -0.461 0.000 1.035 107 L CA -0.436 54.146 54.840 -0.430 0.000 0.806 107 L CB 1.743 43.440 42.059 -0.603 0.000 1.214 107 L HN 0.674 nan 8.230 nan 0.000 0.426 108 V N 2.150 121.852 119.914 -0.353 0.000 3.141 108 V HA 1.074 5.194 4.120 0.000 0.000 0.312 108 V C -0.723 175.089 176.094 -0.469 0.000 1.157 108 V CA -0.203 61.842 62.300 -0.424 0.000 1.041 108 V CB 1.474 32.997 31.823 -0.500 0.000 1.071 108 V HN 1.185 nan 8.190 nan 0.000 0.441 109 A N 1.236 123.715 122.820 -0.569 0.000 2.520 109 A HA 0.920 5.240 4.320 0.000 0.000 0.298 109 A C -1.516 175.696 177.584 -0.620 0.000 1.051 109 A CA -0.431 51.329 52.037 -0.461 0.000 0.690 109 A CB 1.461 20.391 19.000 -0.117 0.000 1.281 109 A HN 0.874 nan 8.150 nan 0.000 0.402 110 F N 0.901 120.816 119.950 -0.059 0.000 2.492 110 F HA 0.543 5.070 4.527 0.000 0.000 0.327 110 F C 0.192 175.969 175.800 -0.038 0.000 1.079 110 F CA -0.646 57.310 58.000 -0.073 0.000 0.967 110 F CB 1.900 40.903 39.000 0.004 0.000 1.169 110 F HN 0.534 nan 8.300 nan 0.000 0.472 111 D N 1.841 122.312 120.400 0.118 0.000 2.440 111 D HA 0.088 4.728 4.640 0.000 0.000 0.239 111 D C 0.357 176.757 176.300 0.166 0.000 1.084 111 D CA -0.316 53.767 54.000 0.137 0.000 0.843 111 D CB 0.816 41.597 40.800 -0.031 0.000 1.097 111 D HN 0.640 nan 8.370 nan 0.000 0.531 112 N N 3.278 122.096 118.700 0.197 0.000 2.521 112 N HA -0.130 4.610 4.740 0.000 0.000 0.188 112 N C 0.715 176.282 175.510 0.095 0.000 1.146 112 N CA 0.492 53.623 53.050 0.134 0.000 0.893 112 N CB 0.314 38.883 38.487 0.137 0.000 0.975 112 N HN 0.370 nan 8.380 nan 0.000 0.451 113 Q N 1.129 120.994 119.800 0.109 0.000 2.061 113 Q HA 0.126 4.466 4.340 0.000 0.000 0.195 113 Q C 1.384 177.421 176.000 0.062 0.000 0.967 113 Q CA 1.070 56.923 55.803 0.082 0.000 0.829 113 Q CB -0.045 28.752 28.738 0.097 0.000 0.900 113 Q HN 0.496 nan 8.270 nan 0.000 0.450 114 K N 0.842 121.280 120.400 0.065 0.000 2.400 114 K HA 0.016 4.336 4.320 0.000 0.000 0.194 114 K C 0.011 176.630 176.600 0.031 0.000 1.033 114 K CA -0.096 56.215 56.287 0.040 0.000 1.021 114 K CB 0.262 32.780 32.500 0.031 0.000 0.808 114 K HN 0.199 nan 8.250 nan 0.000 0.505 115 Q N 1.201 121.027 119.800 0.043 0.000 2.443 115 Q HA -0.197 4.143 4.340 0.000 0.000 0.362 115 Q C -1.550 174.469 176.000 0.030 0.000 1.423 115 Q CA 0.156 55.980 55.803 0.034 0.000 1.037 115 Q CB -0.866 27.880 28.738 0.013 0.000 1.208 115 Q HN 0.124 nan 8.270 nan 0.000 0.334 116 V N 1.645 121.594 119.914 0.058 0.000 3.236 116 V HA 0.290 4.410 4.120 0.000 0.000 0.287 116 V C -1.301 174.865 176.094 0.121 0.000 1.491 116 V CA -0.417 61.923 62.300 0.066 0.000 1.037 116 V CB 2.186 34.012 31.823 0.005 0.000 1.160 116 V HN 0.562 nan 8.190 nan 0.000 0.453 117 Q N 2.268 122.158 119.800 0.151 0.000 2.313 117 Q HA 0.300 4.640 4.340 0.000 0.000 0.266 117 Q C 0.370 176.255 176.000 -0.192 0.000 0.989 117 Q CA 0.193 56.000 55.803 0.006 0.000 0.890 117 Q CB 1.021 29.728 28.738 -0.051 0.000 1.200 117 Q HN 0.749 nan 8.270 nan 0.000 0.396 118 I N 1.299 121.640 120.570 -0.382 0.000 4.018 118 I HA 0.272 4.442 4.170 0.000 0.000 0.337 118 I C -0.343 175.515 176.117 -0.431 0.000 1.327 118 I CA -0.167 60.825 61.300 -0.512 0.000 1.100 118 I CB 0.003 37.393 38.000 -1.017 0.000 1.025 118 I HN 0.624 nan 8.210 nan 0.000 0.396 119 M N -0.947 118.461 119.600 -0.320 0.000 3.015 119 M HA 0.854 5.334 4.480 0.000 0.000 0.272 119 M C -0.692 175.512 176.300 -0.160 0.000 1.085 119 M CA -0.319 54.884 55.300 -0.162 0.000 0.795 119 M CB 1.172 33.774 32.600 0.003 0.000 1.632 119 M HN 0.133 nan 8.290 nan 0.000 0.535 120 G N 0.905 109.674 108.800 -0.051 0.000 2.402 120 G HA2 0.600 4.560 3.960 0.000 0.000 0.301 120 G HA3 0.600 4.560 3.960 0.000 0.000 0.301 120 G C -2.008 172.927 174.900 0.058 0.000 1.615 120 G CA -0.410 44.612 45.100 -0.130 0.000 0.889 120 G HN 1.968 nan 8.290 nan 0.000 0.647 121 F N -0.571 119.360 119.950 -0.031 0.000 2.741 121 F HA 0.776 5.303 4.527 0.000 0.000 0.311 121 F C -1.188 174.625 175.800 0.021 0.000 1.149 121 F CA -1.619 56.404 58.000 0.038 0.000 0.930 121 F CB 1.217 40.349 39.000 0.221 0.000 1.312 121 F HN 0.604 nan 8.300 nan 0.000 0.450 122 L N 2.493 123.840 121.223 0.207 0.000 2.416 122 L HA 0.517 4.857 4.340 0.000 0.000 0.272 122 L C 0.567 177.493 176.870 0.094 0.000 1.161 122 L CA 0.132 54.987 54.840 0.024 0.000 0.845 122 L CB 1.537 43.514 42.059 -0.138 0.000 1.119 122 L HN 0.806 nan 8.230 nan 0.000 0.464 123 V N 0.973 120.879 119.914 -0.013 0.000 3.604 123 V HA 0.382 4.502 4.120 0.000 0.000 0.277 123 V C 0.195 176.249 176.094 -0.066 0.000 1.399 123 V CA 0.037 62.340 62.300 0.006 0.000 1.034 123 V CB -0.352 31.449 31.823 -0.037 0.000 0.824 123 V HN 0.848 nan 8.190 nan 0.000 0.439 124 Q N 0.966 120.694 119.800 -0.120 0.000 2.320 124 Q HA 0.521 4.861 4.340 0.000 0.000 0.272 124 Q C -1.386 174.424 176.000 -0.316 0.000 1.023 124 Q CA -0.618 55.072 55.803 -0.188 0.000 0.855 124 Q CB 2.835 31.474 28.738 -0.165 0.000 1.367 124 Q HN 0.538 nan 8.270 nan 0.000 0.406 125 R N 3.864 124.112 120.500 -0.421 0.000 2.621 125 R HA 0.595 4.935 4.340 0.000 0.000 0.292 125 R C -2.643 173.315 176.300 -0.570 0.000 0.969 125 R CA -1.705 53.977 56.100 -0.697 0.000 0.887 125 R CB 1.663 31.568 30.300 -0.658 0.000 1.180 125 R HN 0.401 nan 8.270 nan 0.000 0.450 126 P HA -0.031 nan 4.420 nan 0.000 0.265 126 P C -0.341 176.853 177.300 -0.177 0.000 1.193 126 P CA 0.129 63.016 63.100 -0.355 0.000 0.765 126 P CB 0.679 32.185 31.700 -0.323 0.000 0.823 127 K N 1.051 121.398 120.400 -0.089 0.000 2.209 127 K HA -0.119 4.201 4.320 0.000 0.000 0.204 127 K C 1.352 177.983 176.600 0.050 0.000 1.048 127 K CA 1.807 58.093 56.287 -0.003 0.000 0.940 127 K CB -0.522 31.975 32.500 -0.006 0.000 0.729 127 K HN 0.380 nan 8.250 nan 0.000 0.451 128 S N 0.480 116.198 115.700 0.031 0.000 2.561 128 S HA 0.186 4.656 4.470 0.000 0.000 0.225 128 S C 0.974 175.642 174.600 0.114 0.000 0.977 128 S CA -0.181 58.056 58.200 0.062 0.000 0.926 128 S CB -0.194 63.033 63.200 0.044 0.000 0.769 128 S HN 0.418 nan 8.310 nan 0.000 0.533 129 A N 2.087 124.993 122.820 0.143 0.000 2.520 129 A HA 0.458 4.778 4.320 0.000 0.000 0.245 129 A C 0.927 178.735 177.584 0.374 0.000 1.072 129 A CA -0.385 51.810 52.037 0.264 0.000 0.761 129 A CB 0.154 19.297 19.000 0.238 0.000 1.004 129 A HN 0.406 nan 8.150 nan 0.000 0.499 130 R N 1.712 122.393 120.500 0.302 0.000 2.616 130 R HA 0.067 4.407 4.340 0.000 0.000 0.427 130 R C -0.768 175.626 176.300 0.157 0.000 1.030 130 R CA 0.195 56.400 56.100 0.174 0.000 1.133 130 R CB 0.562 30.909 30.300 0.079 0.000 1.444 130 R HN 0.885 nan 8.270 nan 0.000 0.578 131 D N -0.205 120.388 120.400 0.321 0.000 2.388 131 D HA 0.001 4.641 4.640 0.000 0.000 0.221 131 D C 0.483 176.968 176.300 0.309 0.000 1.133 131 D CA -0.310 53.829 54.000 0.232 0.000 0.831 131 D CB 0.079 40.999 40.800 0.200 0.000 0.962 131 D HN 0.176 nan 8.370 nan 0.000 0.502 132 W N -0.202 121.141 121.300 0.072 0.000 2.992 132 W HA 0.677 5.337 4.660 0.000 0.000 0.342 132 W C -0.991 175.528 176.519 -0.001 0.000 1.176 132 W CA -0.962 56.419 57.345 0.059 0.000 1.118 132 W CB 0.411 29.954 29.460 0.137 0.000 1.457 132 W HN -0.362 nan 8.180 nan 0.000 0.573 133 Q N 1.947 121.679 119.800 -0.113 0.000 2.375 133 Q HA 0.428 4.768 4.340 0.000 0.000 0.271 133 Q C -2.272 173.560 176.000 -0.280 0.000 1.074 133 Q CA -1.939 53.650 55.803 -0.357 0.000 0.808 133 Q CB 2.691 31.270 28.738 -0.265 0.000 1.327 133 Q HN 0.178 nan 8.270 nan 0.000 0.441 134 P HA 0.075 nan 4.420 nan 0.000 0.274 134 P C 0.168 177.425 177.300 -0.071 0.000 1.231 134 P CA 0.105 63.105 63.100 -0.166 0.000 0.790 134 P CB 0.777 32.353 31.700 -0.207 0.000 0.951 135 A N 3.784 126.616 122.820 0.020 0.000 1.954 135 A HA -0.301 4.019 4.320 0.000 0.000 0.222 135 A C 1.702 179.273 177.584 -0.023 0.000 1.199 135 A CA 2.753 54.802 52.037 0.021 0.000 0.657 135 A CB -1.848 17.187 19.000 0.058 0.000 0.823 135 A HN 0.785 nan 8.150 nan 0.000 0.463 136 N N -1.273 117.404 118.700 -0.038 0.000 2.515 136 N HA -0.020 4.720 4.740 0.000 0.000 0.185 136 N C 0.841 176.297 175.510 -0.089 0.000 1.109 136 N CA 1.192 54.214 53.050 -0.047 0.000 0.903 136 N CB -0.106 38.358 38.487 -0.037 0.000 0.969 136 N HN 0.545 nan 8.380 nan 0.000 0.450 137 K N -0.362 119.954 120.400 -0.140 0.000 2.478 137 K HA 0.283 4.603 4.320 0.000 0.000 0.205 137 K C 0.790 177.226 176.600 -0.273 0.000 1.033 137 K CA -0.237 55.941 56.287 -0.181 0.000 1.091 137 K CB 0.557 32.944 32.500 -0.188 0.000 0.844 137 K HN 0.100 nan 8.250 nan 0.000 0.507 138 R N 0.684 120.973 120.500 -0.352 0.000 2.236 138 R HA -0.000 4.340 4.340 0.000 0.000 0.208 138 R C 0.574 176.379 176.300 -0.825 0.000 1.036 138 R CA 0.692 56.370 56.100 -0.703 0.000 1.001 138 R CB 0.201 29.969 30.300 -0.886 0.000 0.896 138 R HN 0.058 nan 8.270 nan 0.000 0.464 139 S N -0.578 114.892 115.700 -0.384 0.000 2.549 139 S HA 0.601 5.071 4.470 0.000 0.000 0.280 139 S C -0.268 174.281 174.600 -0.086 0.000 1.109 139 S CA -0.995 57.111 58.200 -0.157 0.000 0.905 139 S CB 2.178 65.429 63.200 0.085 0.000 1.081 139 S HN -0.011 nan 8.310 nan 0.000 0.477 140 V N 0.000 119.888 119.914 -0.044 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.280 62.300 -0.034 0.000 1.235 140 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556