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 3gfr_1_B DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGKGGI NALNNMRTVM RGVYANVIPK QLVLLPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.294 176.300 -0.009 0.000 1.140 3 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 3 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 4 L N 4.563 125.772 121.223 -0.024 0.000 2.346 4 L HA 0.869 5.209 4.340 0.001 0.000 0.276 4 L C -1.809 175.040 176.870 -0.035 0.000 1.006 4 L CA -0.442 54.377 54.840 -0.034 0.000 0.817 4 L CB 2.230 44.257 42.059 -0.054 0.000 1.272 4 L HN 0.519 nan 8.230 nan 0.000 0.421 5 V N 6.486 126.379 119.914 -0.036 0.000 2.409 5 V HA 0.466 4.586 4.120 0.001 0.000 0.291 5 V C -0.071 175.996 176.094 -0.044 0.000 1.020 5 V CA -0.348 61.932 62.300 -0.034 0.000 0.848 5 V CB 1.477 33.288 31.823 -0.021 0.000 0.990 5 V HN 0.600 nan 8.190 nan 0.000 0.430 6 I N 4.503 125.048 120.570 -0.042 0.000 2.328 6 I HA 0.312 4.483 4.170 0.001 0.000 0.287 6 I C 0.119 176.209 176.117 -0.045 0.000 1.012 6 I CA -0.440 60.827 61.300 -0.055 0.000 1.195 6 I CB 1.315 39.289 38.000 -0.044 0.000 1.350 6 I HN 0.570 nan 8.210 nan 0.000 0.464 7 N N 4.820 123.494 118.700 -0.042 0.000 2.420 7 N HA 0.142 4.882 4.740 0.001 0.000 0.262 7 N C 0.984 176.467 175.510 -0.045 0.000 1.144 7 N CA 0.060 53.089 53.050 -0.034 0.000 0.952 7 N CB 1.508 39.986 38.487 -0.015 0.000 1.081 7 N HN 0.696 nan 8.380 nan 0.000 0.480 8 G N 1.898 110.657 108.800 -0.068 0.000 2.880 8 G HA2 -0.061 3.900 3.960 0.001 0.000 0.209 8 G HA3 -0.061 3.900 3.960 0.001 0.000 0.209 8 G C 0.471 175.295 174.900 -0.127 0.000 1.157 8 G CA 0.081 45.126 45.100 -0.093 0.000 0.779 8 G HN 0.568 nan 8.290 nan 0.000 0.539 9 T N 1.905 116.391 114.554 -0.112 0.000 2.817 9 T HA 0.427 4.778 4.350 0.001 0.000 0.293 9 T C -1.413 173.274 174.700 -0.022 0.000 0.964 9 T CA -1.599 60.433 62.100 -0.112 0.000 1.085 9 T CB 1.937 70.750 68.868 -0.091 0.000 0.921 9 T HN -0.037 nan 8.240 nan 0.000 0.502 10 P HA 0.143 nan 4.420 nan 0.000 0.255 10 P C -0.101 177.245 177.300 0.075 0.000 1.248 10 P CA -0.053 63.088 63.100 0.069 0.000 0.807 10 P CB 0.325 32.086 31.700 0.101 0.000 1.150 11 R N 1.049 121.572 120.500 0.038 0.000 2.202 11 R HA 0.246 4.587 4.340 0.001 0.000 0.334 11 R C 1.173 177.472 176.300 -0.002 0.000 1.036 11 R CA -0.339 55.745 56.100 -0.027 0.000 0.878 11 R CB 0.881 31.011 30.300 -0.283 0.000 1.067 11 R HN 0.047 nan 8.270 nan 0.000 0.457 12 K N 1.634 122.126 120.400 0.154 0.000 2.281 12 K HA -0.141 4.180 4.320 0.001 0.000 0.203 12 K C 1.123 177.828 176.600 0.175 0.000 1.046 12 K CA 1.153 57.534 56.287 0.158 0.000 0.938 12 K CB 0.046 32.645 32.500 0.164 0.000 0.737 12 K HN 0.664 nan 8.250 nan 0.000 0.458 13 H N -1.270 117.823 119.070 0.039 0.000 2.505 13 H HA 0.243 4.800 4.556 0.001 0.000 0.286 13 H C 0.423 175.774 175.328 0.038 0.000 1.072 13 H CA -0.340 55.728 56.048 0.033 0.000 1.141 13 H CB -0.470 29.308 29.762 0.027 0.000 1.550 13 H HN -0.032 nan 8.280 nan 0.000 0.547 14 G N 1.051 109.741 108.800 -0.183 0.000 2.467 14 G HA2 0.159 4.119 3.960 0.001 0.000 0.257 14 G HA3 0.159 4.119 3.960 0.001 0.000 0.257 14 G C 0.730 175.604 174.900 -0.044 0.000 1.227 14 G CA -0.719 44.292 45.100 -0.148 0.000 0.835 14 G HN 0.260 nan 8.290 nan 0.000 0.556 15 R N 0.416 120.900 120.500 -0.027 0.000 2.081 15 R HA -0.088 4.252 4.340 0.001 0.000 0.235 15 R C 2.723 179.021 176.300 -0.003 0.000 1.131 15 R CA 1.768 57.866 56.100 -0.004 0.000 0.960 15 R CB -0.435 29.867 30.300 0.003 0.000 0.856 15 R HN 0.569 nan 8.270 nan 0.000 0.436 16 T N 0.792 115.337 114.554 -0.016 0.000 2.803 16 T HA -0.147 4.203 4.350 0.001 0.000 0.269 16 T C 1.767 176.463 174.700 -0.007 0.000 1.052 16 T CA 0.919 63.006 62.100 -0.021 0.000 1.136 16 T CB -0.152 68.684 68.868 -0.054 0.000 0.864 16 T HN 0.210 nan 8.240 nan 0.000 0.467 17 R N 0.625 121.122 120.500 -0.005 0.000 2.096 17 R HA 0.007 4.347 4.340 0.001 0.000 0.235 17 R C 2.369 178.688 176.300 0.032 0.000 1.127 17 R CA 1.120 57.227 56.100 0.012 0.000 0.968 17 R CB -0.489 29.820 30.300 0.015 0.000 0.861 17 R HN 0.431 nan 8.270 nan 0.000 0.440 18 I N 0.360 120.949 120.570 0.032 0.000 2.226 18 I HA -0.244 3.926 4.170 0.001 0.000 0.245 18 I C 2.544 178.705 176.117 0.073 0.000 1.100 18 I CA 1.266 62.595 61.300 0.048 0.000 1.374 18 I CB -0.388 37.630 38.000 0.031 0.000 1.057 18 I HN 0.180 nan 8.210 nan 0.000 0.413 19 A N 0.730 123.581 122.820 0.052 0.000 1.902 19 A HA -0.141 4.179 4.320 0.001 0.000 0.217 19 A C 2.537 180.195 177.584 0.124 0.000 1.181 19 A CA 1.802 53.885 52.037 0.075 0.000 0.623 19 A CB -0.777 18.242 19.000 0.031 0.000 0.818 19 A HN 0.427 nan 8.150 nan 0.000 0.443 20 A N -0.630 122.233 122.820 0.071 0.000 1.898 20 A HA -0.053 4.267 4.320 0.001 0.000 0.216 20 A C 2.447 180.071 177.584 0.067 0.000 1.181 20 A CA 2.033 54.102 52.037 0.055 0.000 0.620 20 A CB -0.855 18.157 19.000 0.019 0.000 0.819 20 A HN 0.442 nan 8.150 nan 0.000 0.442 21 S N -1.637 114.108 115.700 0.074 0.000 2.368 21 S HA -0.160 4.310 4.470 0.001 0.000 0.225 21 S C 1.810 176.458 174.600 0.080 0.000 1.030 21 S CA 1.425 59.663 58.200 0.063 0.000 0.999 21 S CB -0.577 62.660 63.200 0.061 0.000 0.844 21 S HN 0.705 nan 8.310 nan 0.000 0.459 22 Y N 2.256 122.563 120.300 0.011 0.000 2.128 22 Y HA -0.172 4.379 4.550 0.001 0.000 0.284 22 Y C 1.871 177.797 175.900 0.043 0.000 1.154 22 Y CA 1.428 59.538 58.100 0.015 0.000 1.149 22 Y CB -0.451 38.023 38.460 0.023 0.000 0.976 22 Y HN 0.184 nan 8.280 nan 0.000 0.505 23 I N 0.194 120.808 120.570 0.074 0.000 2.226 23 I HA -0.303 3.867 4.170 0.001 0.000 0.245 23 I C 2.702 178.839 176.117 0.035 0.000 1.100 23 I CA 1.202 62.537 61.300 0.058 0.000 1.374 23 I CB -0.824 37.234 38.000 0.097 0.000 1.057 23 I HN 0.362 nan 8.210 nan 0.000 0.413 24 A N 0.722 123.543 122.820 0.001 0.000 1.933 24 A HA -0.143 4.178 4.320 0.001 0.000 0.218 24 A C 2.498 180.032 177.584 -0.082 0.000 1.175 24 A CA 1.939 53.968 52.037 -0.014 0.000 0.628 24 A CB -0.688 18.307 19.000 -0.008 0.000 0.814 24 A HN 0.447 nan 8.150 nan 0.000 0.444 25 A N -0.863 121.869 122.820 -0.146 0.000 1.898 25 A HA 0.132 4.452 4.320 0.001 0.000 0.214 25 A C 2.077 179.388 177.584 -0.455 0.000 1.183 25 A CA 1.433 53.323 52.037 -0.245 0.000 0.622 25 A CB -0.558 18.336 19.000 -0.176 0.000 0.824 25 A HN 0.567 nan 8.150 nan 0.000 0.444 26 L N -1.594 119.346 121.223 -0.470 0.000 2.083 26 L HA -0.082 4.259 4.340 0.001 0.000 0.209 26 L C 1.590 178.043 176.870 -0.696 0.000 1.083 26 L CA 1.841 56.294 54.840 -0.644 0.000 0.752 26 L CB -0.536 41.023 42.059 -0.834 0.000 0.899 26 L HN 0.488 nan 8.230 nan 0.000 0.433 27 Y N -1.129 119.002 120.300 -0.283 0.000 2.507 27 Y HA 0.238 4.789 4.550 0.001 0.000 0.254 27 Y C 0.217 176.138 175.900 0.036 0.000 1.171 27 Y CA -0.568 57.487 58.100 -0.074 0.000 1.238 27 Y CB -0.354 38.077 38.460 -0.049 0.000 1.148 27 Y HN 0.210 nan 8.280 nan 0.000 0.525 28 H N 0.343 119.431 119.070 0.029 0.000 2.677 28 H HA -0.150 4.406 4.556 0.001 0.000 0.321 28 H C 0.526 175.873 175.328 0.031 0.000 1.171 28 H CA 0.982 57.038 56.048 0.013 0.000 1.139 28 H CB -1.648 28.113 29.762 -0.002 0.000 1.515 28 H HN 0.422 nan 8.280 nan 0.000 0.423 29 T N -2.707 111.902 114.554 0.091 0.000 2.923 29 T HA 0.385 4.735 4.350 0.001 0.000 0.281 29 T C 0.270 174.989 174.700 0.031 0.000 0.995 29 T CA -0.889 61.248 62.100 0.061 0.000 0.985 29 T CB 3.022 71.914 68.868 0.039 0.000 1.114 29 T HN 0.185 nan 8.240 nan 0.000 0.548 30 D N -0.278 120.130 120.400 0.013 0.000 2.313 30 D HA 0.449 5.090 4.640 0.001 0.000 0.247 30 D C -1.040 175.250 176.300 -0.017 0.000 1.094 30 D CA -0.505 53.493 54.000 -0.003 0.000 0.925 30 D CB 0.878 41.669 40.800 -0.015 0.000 1.188 30 D HN 0.530 nan 8.370 nan 0.000 0.430 31 L N 3.817 125.027 121.223 -0.021 0.000 2.438 31 L HA 0.515 4.855 4.340 0.001 0.000 0.270 31 L C -1.474 175.361 176.870 -0.057 0.000 0.972 31 L CA -0.450 54.372 54.840 -0.031 0.000 0.831 31 L CB 1.454 43.508 42.059 -0.009 0.000 1.273 31 L HN 0.432 nan 8.230 nan 0.000 0.405 32 I N 4.308 124.814 120.570 -0.108 0.000 2.354 32 I HA 0.309 4.479 4.170 0.001 0.000 0.286 32 I C -0.923 175.125 176.117 -0.115 0.000 1.007 32 I CA -0.446 60.733 61.300 -0.201 0.000 1.167 32 I CB 1.553 39.308 38.000 -0.408 0.000 1.320 32 I HN 0.567 nan 8.210 nan 0.000 0.458 33 D N 7.174 127.563 120.400 -0.018 0.000 2.454 33 D HA 0.255 4.895 4.640 0.001 0.000 0.225 33 D C 0.856 177.219 176.300 0.105 0.000 1.081 33 D CA -0.333 53.690 54.000 0.038 0.000 0.864 33 D CB 1.254 42.088 40.800 0.057 0.000 1.040 33 D HN 0.428 nan 8.370 nan 0.000 0.517 34 L N 2.402 123.669 121.223 0.075 0.000 2.353 34 L HA -0.143 4.197 4.340 0.001 0.000 0.220 34 L C 2.201 179.145 176.870 0.123 0.000 1.133 34 L CA 0.983 55.900 54.840 0.128 0.000 0.798 34 L CB -0.366 41.738 42.059 0.076 0.000 0.922 34 L HN 0.386 nan 8.230 nan 0.000 0.445 35 S N -1.360 114.395 115.700 0.092 0.000 2.453 35 S HA -0.067 4.403 4.470 0.001 0.000 0.231 35 S C 1.581 176.235 174.600 0.090 0.000 1.005 35 S CA 0.524 58.775 58.200 0.085 0.000 0.949 35 S CB 0.037 63.279 63.200 0.071 0.000 0.774 35 S HN 0.452 nan 8.310 nan 0.000 0.510 36 E N 0.131 120.396 120.200 0.109 0.000 2.256 36 E HA 0.237 4.587 4.350 0.001 0.000 0.198 36 E C -0.073 176.590 176.600 0.106 0.000 0.908 36 E CA -0.056 56.401 56.400 0.096 0.000 0.915 36 E CB -0.245 29.513 29.700 0.097 0.000 0.890 36 E HN 0.604 nan 8.360 nan 0.000 0.484 37 F N 3.190 123.145 119.950 0.008 0.000 2.659 37 F HA 0.079 4.606 4.527 0.001 0.000 0.360 37 F C -0.044 175.756 175.800 0.001 0.000 1.218 37 F CA -0.229 57.770 58.000 -0.002 0.000 1.317 37 F CB -0.001 38.995 39.000 -0.007 0.000 1.697 37 F HN -0.337 nan 8.300 nan 0.000 0.637 38 V N 5.865 125.778 119.914 -0.002 0.000 2.397 38 V HA 0.044 4.165 4.120 0.001 0.000 0.262 38 V C 0.516 176.590 176.094 -0.034 0.000 1.047 38 V CA -0.232 62.082 62.300 0.023 0.000 1.003 38 V CB 0.128 31.960 31.823 0.014 0.000 1.037 38 V HN 0.382 nan 8.190 nan 0.000 0.480 39 L N 7.305 128.557 121.223 0.049 0.000 2.421 39 L HA 0.476 4.816 4.340 0.001 0.000 0.263 39 L C -1.768 175.158 176.870 0.093 0.000 1.122 39 L CA -1.693 53.154 54.840 0.011 0.000 0.804 39 L CB 0.849 42.933 42.059 0.042 0.000 1.150 39 L HN 0.432 nan 8.230 nan 0.000 0.457 40 P HA 0.093 nan 4.420 nan 0.000 0.273 40 P C -0.949 176.551 177.300 0.334 0.000 1.250 40 P CA -0.501 62.710 63.100 0.185 0.000 0.793 40 P CB 0.434 32.241 31.700 0.179 0.000 1.011 41 V N 2.147 122.200 119.914 0.232 0.000 2.446 41 V HA -0.006 4.114 4.120 0.001 0.000 0.276 41 V C 0.576 176.788 176.094 0.196 0.000 1.030 41 V CA -0.143 62.285 62.300 0.213 0.000 1.033 41 V CB -1.158 30.734 31.823 0.114 0.000 0.993 41 V HN 0.424 nan 8.190 nan 0.000 0.477 42 F N 6.747 126.654 119.950 -0.071 0.000 2.623 42 F HA 0.027 4.555 4.527 0.001 0.000 0.386 42 F C 1.118 176.801 175.800 -0.196 0.000 1.068 42 F CA 0.506 58.222 58.000 -0.474 0.000 1.265 42 F CB 0.441 38.833 39.000 -1.014 0.000 1.026 42 F HN 0.738 nan 8.300 nan 0.000 0.568 43 N N 2.871 120.994 118.700 -0.962 0.000 2.118 43 N HA 0.203 4.944 4.740 0.001 0.000 0.226 43 N C 0.887 175.895 175.510 -0.838 0.000 1.305 43 N CA 0.243 52.874 53.050 -0.699 0.000 0.890 43 N CB 0.513 38.827 38.487 -0.289 0.000 1.118 43 N HN 0.972 nan 8.380 nan 0.000 0.511 44 G N -0.061 107.880 108.800 -1.432 0.000 2.179 44 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 44 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 44 G C -0.406 174.335 174.900 -0.266 0.000 0.977 44 G CA 0.331 44.995 45.100 -0.726 0.000 0.641 44 G HN 0.382 nan 8.290 nan 0.000 0.533 45 E N 0.159 120.218 120.200 -0.235 0.000 2.373 45 E HA 0.513 4.863 4.350 0.001 0.000 0.267 45 E C 1.490 178.080 176.600 -0.017 0.000 1.032 45 E CA 0.319 56.664 56.400 -0.091 0.000 0.889 45 E CB 0.965 30.621 29.700 -0.074 0.000 0.984 45 E HN 0.506 nan 8.360 nan 0.000 0.425 46 A N 3.462 126.286 122.820 0.008 0.000 2.019 46 A HA -0.199 4.121 4.320 0.001 0.000 0.219 46 A C 1.752 179.364 177.584 0.047 0.000 1.164 46 A CA 1.352 53.413 52.037 0.039 0.000 0.644 46 A CB -0.273 18.745 19.000 0.030 0.000 0.805 46 A HN 0.558 nan 8.150 nan 0.000 0.449 47 E N 0.108 120.327 120.200 0.031 0.000 2.171 47 E HA -0.226 4.125 4.350 0.001 0.000 0.197 47 E C 2.109 178.741 176.600 0.053 0.000 0.997 47 E CA 1.581 58.000 56.400 0.032 0.000 0.810 47 E CB -0.235 29.476 29.700 0.018 0.000 0.738 47 E HN 0.754 nan 8.360 nan 0.000 0.467 48 Q N -0.353 119.500 119.800 0.087 0.000 2.172 48 Q HA -0.003 4.337 4.340 0.001 0.000 0.200 48 Q C 1.923 178.012 176.000 0.148 0.000 0.964 48 Q CA 1.027 56.920 55.803 0.150 0.000 0.855 48 Q CB 0.088 29.003 28.738 0.296 0.000 0.918 48 Q HN 0.140 nan 8.270 nan 0.000 0.444 49 S N 0.778 116.569 115.700 0.151 0.000 2.547 49 S HA -0.110 4.360 4.470 0.001 0.000 0.235 49 S C 1.291 175.934 174.600 0.071 0.000 0.980 49 S CA 0.819 59.098 58.200 0.130 0.000 0.941 49 S CB 0.005 63.281 63.200 0.126 0.000 0.763 49 S HN 0.261 nan 8.310 nan 0.000 0.532 50 E N 0.341 120.573 120.200 0.053 0.000 2.460 50 E HA 0.259 4.609 4.350 0.001 0.000 0.200 50 E C -0.022 176.585 176.600 0.011 0.000 1.011 50 E CA -0.115 56.302 56.400 0.029 0.000 0.912 50 E CB 0.177 29.892 29.700 0.025 0.000 0.953 50 E HN 0.400 nan 8.360 nan 0.000 0.494 51 L N 1.399 122.625 121.223 0.005 0.000 2.490 51 L HA -0.041 4.299 4.340 0.001 0.000 0.274 51 L C 1.368 178.212 176.870 -0.043 0.000 1.201 51 L CA -0.333 54.490 54.840 -0.028 0.000 0.869 51 L CB 0.439 42.469 42.059 -0.048 0.000 1.123 51 L HN 0.213 nan 8.230 nan 0.000 0.484 52 L N 3.691 124.882 121.223 -0.053 0.000 2.042 52 L HA -0.201 4.139 4.340 0.001 0.000 0.210 52 L C 2.342 179.175 176.870 -0.061 0.000 1.076 52 L CA 1.928 56.738 54.840 -0.049 0.000 0.749 52 L CB -0.482 41.544 42.059 -0.055 0.000 0.893 52 L HN 0.582 nan 8.230 nan 0.000 0.432 53 K N -1.413 118.905 120.400 -0.136 0.000 2.097 53 K HA -0.105 4.216 4.320 0.001 0.000 0.205 53 K C 1.940 178.533 176.600 -0.012 0.000 1.050 53 K CA 1.398 57.572 56.287 -0.188 0.000 0.938 53 K CB -0.153 32.040 32.500 -0.513 0.000 0.718 53 K HN 0.232 nan 8.250 nan 0.000 0.442 54 V N 1.679 121.526 119.914 -0.111 0.000 2.287 54 V HA -0.295 3.825 4.120 0.001 0.000 0.248 54 V C 2.214 178.307 176.094 -0.002 0.000 1.053 54 V CA 1.767 63.991 62.300 -0.128 0.000 1.027 54 V CB -0.483 31.236 31.823 -0.173 0.000 0.646 54 V HN 0.382 nan 8.190 nan 0.000 0.447 55 Q N -0.748 119.058 119.800 0.010 0.000 2.124 55 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 55 Q C 2.408 178.432 176.000 0.041 0.000 0.977 55 Q CA 1.409 57.228 55.803 0.027 0.000 0.850 55 Q CB -0.193 28.556 28.738 0.019 0.000 0.901 55 Q HN 0.609 nan 8.270 nan 0.000 0.429 56 E N 0.583 120.827 120.200 0.074 0.000 2.077 56 E HA -0.191 4.159 4.350 0.001 0.000 0.193 56 E C 2.020 178.682 176.600 0.103 0.000 0.989 56 E CA 0.789 57.261 56.400 0.120 0.000 0.800 56 E CB -0.070 29.763 29.700 0.222 0.000 0.746 56 E HN 0.203 nan 8.360 nan 0.000 0.452 57 L N 1.650 122.955 121.223 0.137 0.000 2.046 57 L HA -0.182 4.159 4.340 0.001 0.000 0.208 57 L C 2.049 178.893 176.870 -0.042 0.000 1.077 57 L CA 1.838 56.676 54.840 -0.003 0.000 0.747 57 L CB -0.230 41.852 42.059 0.039 0.000 0.896 57 L HN -0.062 nan 8.230 nan 0.000 0.432 58 K N -0.672 119.724 120.400 -0.007 0.000 2.001 58 K HA -0.221 4.099 4.320 0.001 0.000 0.208 58 K C 2.019 178.585 176.600 -0.057 0.000 1.048 58 K CA 1.718 57.988 56.287 -0.028 0.000 0.932 58 K CB -0.253 32.253 32.500 0.010 0.000 0.715 58 K HN 0.554 nan 8.250 nan 0.000 0.437 59 Q N 0.940 120.721 119.800 -0.030 0.000 2.230 59 Q HA -0.080 4.260 4.340 0.001 0.000 0.202 59 Q C 1.683 177.652 176.000 -0.051 0.000 0.963 59 Q CA 1.333 57.116 55.803 -0.033 0.000 0.866 59 Q CB -0.033 28.699 28.738 -0.011 0.000 0.931 59 Q HN 0.138 nan 8.270 nan 0.000 0.452 60 R N -0.183 120.281 120.500 -0.061 0.000 2.161 60 R HA 0.098 4.438 4.340 0.001 0.000 0.213 60 R C 1.932 178.162 176.300 -0.116 0.000 1.055 60 R CA 0.899 56.953 56.100 -0.076 0.000 0.996 60 R CB 0.145 30.398 30.300 -0.078 0.000 0.901 60 R HN 0.147 nan 8.270 nan 0.000 0.456 61 V N -0.010 119.806 119.914 -0.162 0.000 2.535 61 V HA -0.139 3.982 4.120 0.001 0.000 0.246 61 V C 1.933 177.878 176.094 -0.248 0.000 1.045 61 V CA 1.778 63.925 62.300 -0.255 0.000 1.058 61 V CB -0.092 31.486 31.823 -0.408 0.000 0.689 61 V HN 0.308 nan 8.190 nan 0.000 0.461 62 T N -0.253 114.189 114.554 -0.187 0.000 2.833 62 T HA -0.218 4.133 4.350 0.001 0.000 0.269 62 T C 1.925 176.573 174.700 -0.087 0.000 1.054 62 T CA 1.746 63.765 62.100 -0.134 0.000 1.135 62 T CB -0.131 68.684 68.868 -0.087 0.000 0.869 62 T HN 0.459 nan 8.240 nan 0.000 0.466 63 K N 1.181 121.536 120.400 -0.075 0.000 2.103 63 K HA 0.194 4.514 4.320 0.001 0.000 0.204 63 K C 0.983 177.557 176.600 -0.043 0.000 1.052 63 K CA 0.346 56.605 56.287 -0.047 0.000 0.945 63 K CB -0.129 32.348 32.500 -0.037 0.000 0.722 63 K HN 0.272 nan 8.250 nan 0.000 0.443 64 A N 2.587 125.370 122.820 -0.062 0.000 2.540 64 A HA -0.034 4.286 4.320 0.001 0.000 0.239 64 A C 0.321 177.888 177.584 -0.028 0.000 1.061 64 A CA 0.319 52.328 52.037 -0.047 0.000 0.758 64 A CB 0.153 19.113 19.000 -0.066 0.000 0.991 64 A HN 0.599 nan 8.150 nan 0.000 0.502 65 D N 0.572 120.967 120.400 -0.008 0.000 2.333 65 D HA 0.373 5.013 4.640 0.001 0.000 0.208 65 D C 0.316 176.629 176.300 0.021 0.000 0.984 65 D CA 0.949 54.955 54.000 0.010 0.000 0.873 65 D CB -0.001 40.807 40.800 0.015 0.000 0.935 65 D HN 0.884 nan 8.370 nan 0.000 0.521 66 A N -0.304 122.521 122.820 0.009 0.000 2.582 66 A HA 0.590 4.910 4.320 0.001 0.000 0.297 66 A C -1.700 175.882 177.584 -0.003 0.000 1.059 66 A CA -0.833 51.212 52.037 0.014 0.000 0.705 66 A CB 0.811 19.823 19.000 0.019 0.000 1.279 66 A HN 0.102 nan 8.150 nan 0.000 0.404 67 I N 1.840 122.413 120.570 0.006 0.000 2.418 67 I HA 0.378 4.548 4.170 0.001 0.000 0.287 67 I C -0.637 175.474 176.117 -0.010 0.000 1.008 67 I CA -1.028 60.275 61.300 0.006 0.000 1.104 67 I CB 2.096 40.130 38.000 0.057 0.000 1.264 67 I HN 0.349 nan 8.210 nan 0.000 0.438 68 V N 7.125 127.021 119.914 -0.030 0.000 2.353 68 V HA 0.169 4.290 4.120 0.001 0.000 0.264 68 V C -0.086 175.989 176.094 -0.031 0.000 1.049 68 V CA -0.385 61.889 62.300 -0.043 0.000 0.896 68 V CB 1.120 32.906 31.823 -0.061 0.000 1.025 68 V HN 0.383 nan 8.190 nan 0.000 0.475 69 L N 7.687 128.890 121.223 -0.033 0.000 2.259 69 L HA 0.550 4.891 4.340 0.001 0.000 0.288 69 L C -0.508 176.331 176.870 -0.051 0.000 1.051 69 L CA 0.223 55.043 54.840 -0.034 0.000 0.824 69 L CB 0.755 42.792 42.059 -0.036 0.000 1.206 69 L HN 0.447 nan 8.230 nan 0.000 0.429 70 L N 4.008 125.202 121.223 -0.050 0.000 2.334 70 L HA 0.794 5.134 4.340 0.001 0.000 0.275 70 L C 0.160 176.983 176.870 -0.079 0.000 1.036 70 L CA -0.054 54.752 54.840 -0.056 0.000 0.807 70 L CB 1.790 43.825 42.059 -0.041 0.000 1.231 70 L HN 0.599 nan 8.230 nan 0.000 0.438 71 S N 1.791 117.434 115.700 -0.096 0.000 2.535 71 S HA 0.697 5.168 4.470 0.001 0.000 0.272 71 S C -2.979 171.523 174.600 -0.163 0.000 1.149 71 S CA -1.025 57.087 58.200 -0.147 0.000 0.888 71 S CB 2.021 65.130 63.200 -0.152 0.000 1.110 71 S HN 0.321 nan 8.310 nan 0.000 0.463 72 P HA 0.237 nan 4.420 nan 0.000 0.274 72 P C -1.048 176.124 177.300 -0.212 0.000 1.237 72 P CA -0.235 62.728 63.100 -0.227 0.000 0.793 72 P CB 0.369 31.860 31.700 -0.348 0.000 0.977 73 E N 1.826 122.006 120.200 -0.034 0.000 1.996 73 E HA 0.132 4.482 4.350 0.001 0.000 0.280 73 E C -1.059 175.662 176.600 0.202 0.000 1.092 73 E CA -0.332 56.086 56.400 0.030 0.000 0.862 73 E CB -0.241 29.478 29.700 0.032 0.000 1.066 73 E HN 0.401 nan 8.360 nan 0.000 0.396 74 Y N 4.156 124.397 120.300 -0.097 0.000 2.385 74 Y HA 0.138 4.688 4.550 0.001 0.000 0.341 74 Y C -0.022 175.798 175.900 -0.134 0.000 0.965 74 Y CA -1.432 56.545 58.100 -0.204 0.000 1.180 74 Y CB 0.763 39.116 38.460 -0.178 0.000 1.139 74 Y HN 0.649 nan 8.280 nan 0.000 0.502 75 H N 1.372 120.511 119.070 0.114 0.000 2.677 75 H HA -0.190 4.367 4.556 0.001 0.000 0.321 75 H C 0.738 176.097 175.328 0.050 0.000 1.171 75 H CA 0.576 56.657 56.048 0.056 0.000 1.139 75 H CB -1.727 28.059 29.762 0.040 0.000 1.515 75 H HN 0.863 nan 8.280 nan 0.000 0.423 76 S N -2.729 113.048 115.700 0.128 0.000 3.476 76 S HA -0.167 4.303 4.470 0.001 0.000 0.309 76 S C 1.115 175.750 174.600 0.060 0.000 1.222 76 S CA 1.244 59.490 58.200 0.077 0.000 0.922 76 S CB -0.927 62.312 63.200 0.064 0.000 1.023 76 S HN 1.226 nan 8.310 nan 0.000 0.591 77 G N 0.017 108.860 108.800 0.071 0.000 2.725 77 G HA2 0.710 4.670 3.960 0.001 0.000 0.288 77 G HA3 0.710 4.670 3.960 0.001 0.000 0.288 77 G C -0.334 174.568 174.900 0.002 0.000 1.399 77 G CA -0.552 44.569 45.100 0.035 0.000 0.859 77 G HN 0.478 nan 8.290 nan 0.000 0.479 78 M N 0.418 119.995 119.600 -0.038 0.000 2.207 78 M HA 0.504 4.984 4.480 0.001 0.000 0.311 78 M C 0.747 176.985 176.300 -0.104 0.000 1.127 78 M CA -0.328 54.915 55.300 -0.095 0.000 1.181 78 M CB 0.716 33.258 32.600 -0.096 0.000 1.409 78 M HN 0.637 nan 8.290 nan 0.000 0.461 79 S N 1.392 116.950 115.700 -0.237 0.000 2.568 79 S HA 0.231 4.702 4.470 0.001 0.000 0.282 79 S C 1.120 175.698 174.600 -0.036 0.000 1.338 79 S CA -0.356 57.700 58.200 -0.241 0.000 1.045 79 S CB 0.687 63.615 63.200 -0.452 0.000 0.873 79 S HN 0.927 nan 8.310 nan 0.000 0.516 80 G N 1.550 110.395 108.800 0.075 0.000 2.432 80 G HA2 -0.007 3.953 3.960 0.001 0.000 0.219 80 G HA3 -0.007 3.953 3.960 0.001 0.000 0.219 80 G C 1.524 176.465 174.900 0.069 0.000 1.135 80 G CA 0.665 45.813 45.100 0.081 0.000 0.767 80 G HN 1.112 nan 8.290 nan 0.000 0.550 81 A N 0.487 123.348 122.820 0.068 0.000 1.877 81 A HA 0.034 4.354 4.320 0.001 0.000 0.216 81 A C 2.348 179.969 177.584 0.062 0.000 1.186 81 A CA 1.711 53.796 52.037 0.079 0.000 0.620 81 A CB -0.474 18.569 19.000 0.072 0.000 0.822 81 A HN 0.435 nan 8.150 nan 0.000 0.443 82 L N -0.388 120.837 121.223 0.004 0.000 2.017 82 L HA -0.105 4.236 4.340 0.001 0.000 0.208 82 L C 2.273 179.144 176.870 0.002 0.000 1.073 82 L CA 2.705 57.540 54.840 -0.009 0.000 0.745 82 L CB -0.581 41.440 42.059 -0.065 0.000 0.894 82 L HN 0.316 nan 8.230 nan 0.000 0.432 83 K N 0.195 120.587 120.400 -0.014 0.000 2.026 83 K HA -0.236 4.084 4.320 0.001 0.000 0.208 83 K C 2.063 178.656 176.600 -0.010 0.000 1.048 83 K CA 1.878 58.147 56.287 -0.030 0.000 0.929 83 K CB -0.754 31.728 32.500 -0.031 0.000 0.713 83 K HN 0.482 nan 8.250 nan 0.000 0.439 84 N N 0.029 118.755 118.700 0.043 0.000 2.061 84 N HA -0.179 4.562 4.740 0.001 0.000 0.193 84 N C 1.503 177.126 175.510 0.188 0.000 1.030 84 N CA 2.106 55.208 53.050 0.087 0.000 0.856 84 N CB -0.513 38.071 38.487 0.162 0.000 1.023 84 N HN 0.275 nan 8.380 nan 0.000 0.424 85 A N 0.607 123.573 122.820 0.243 0.000 1.883 85 A HA -0.102 4.218 4.320 0.001 0.000 0.217 85 A C 2.371 180.112 177.584 0.262 0.000 1.186 85 A CA 1.385 53.622 52.037 0.332 0.000 0.624 85 A CB -0.982 18.128 19.000 0.184 0.000 0.822 85 A HN 0.404 nan 8.150 nan 0.000 0.444 86 L N -0.519 120.765 121.223 0.103 0.000 2.131 86 L HA -0.204 4.136 4.340 0.001 0.000 0.210 86 L C 1.920 178.760 176.870 -0.050 0.000 1.092 86 L CA 1.346 56.209 54.840 0.038 0.000 0.759 86 L CB -0.738 41.270 42.059 -0.084 0.000 0.903 86 L HN 0.308 nan 8.230 nan 0.000 0.435 87 D N -0.072 120.220 120.400 -0.180 0.000 2.221 87 D HA -0.173 4.467 4.640 0.001 0.000 0.204 87 D C 2.006 177.863 176.300 -0.739 0.000 0.982 87 D CA 1.302 54.986 54.000 -0.527 0.000 0.857 87 D CB -0.153 40.227 40.800 -0.701 0.000 0.934 87 D HN 0.266 nan 8.370 nan 0.000 0.475 88 F N 0.271 120.039 119.950 -0.302 0.000 2.365 88 F HA 0.019 4.547 4.527 0.001 0.000 0.300 88 F C 1.436 177.205 175.800 -0.051 0.000 1.090 88 F CA 0.330 58.261 58.000 -0.116 0.000 1.408 88 F CB 0.047 39.089 39.000 0.070 0.000 1.060 88 F HN -0.134 nan 8.300 nan 0.000 0.534 89 L N -1.485 119.815 121.223 0.129 0.000 2.578 89 L HA 0.549 4.890 4.340 0.001 0.000 0.259 89 L C 0.406 177.334 176.870 0.096 0.000 1.082 89 L CA -0.581 54.352 54.840 0.154 0.000 0.843 89 L CB 1.215 43.448 42.059 0.291 0.000 1.535 89 L HN -0.057 nan 8.230 nan 0.000 0.510 90 S N -2.402 113.396 115.700 0.162 0.000 2.755 90 S HA 0.131 4.602 4.470 0.001 0.000 0.286 90 S C 0.340 175.054 174.600 0.190 0.000 1.207 90 S CA -0.002 58.267 58.200 0.116 0.000 0.892 90 S CB 0.779 64.019 63.200 0.066 0.000 1.240 90 S HN 0.605 nan 8.310 nan 0.000 0.525 91 S N -0.089 115.697 115.700 0.143 0.000 2.447 91 S HA -0.085 4.385 4.470 0.001 0.000 0.233 91 S C 1.502 176.166 174.600 0.107 0.000 1.006 91 S CA 1.507 59.813 58.200 0.177 0.000 0.957 91 S CB -0.758 62.602 63.200 0.266 0.000 0.773 91 S HN 0.783 nan 8.310 nan 0.000 0.507 92 E N 1.659 121.904 120.200 0.075 0.000 2.130 92 E HA -0.213 4.137 4.350 0.001 0.000 0.196 92 E C 1.835 178.436 176.600 0.003 0.000 0.998 92 E CA 1.752 58.172 56.400 0.033 0.000 0.806 92 E CB -0.313 29.407 29.700 0.034 0.000 0.738 92 E HN 0.687 nan 8.360 nan 0.000 0.459 93 Q N -1.970 117.823 119.800 -0.012 0.000 2.392 93 Q HA 0.245 4.585 4.340 0.001 0.000 0.219 93 Q C 1.138 176.984 176.000 -0.257 0.000 0.895 93 Q CA 0.511 56.217 55.803 -0.162 0.000 0.929 93 Q CB 0.168 28.743 28.738 -0.272 0.000 1.077 93 Q HN 0.300 nan 8.270 nan 0.000 0.532 94 F N 0.413 120.360 119.950 -0.006 0.000 2.717 94 F HA 0.227 4.755 4.527 0.001 0.000 0.295 94 F C 0.674 176.472 175.800 -0.004 0.000 1.117 94 F CA -0.383 57.612 58.000 -0.007 0.000 1.361 94 F CB 0.636 39.622 39.000 -0.023 0.000 1.112 94 F HN -0.221 nan 8.300 nan 0.000 0.594 95 K N 0.819 121.288 120.400 0.116 0.000 2.453 95 K HA -0.129 4.191 4.320 0.001 0.000 0.280 95 K C -0.446 176.125 176.600 -0.050 0.000 1.045 95 K CA 0.381 56.627 56.287 -0.068 0.000 1.059 95 K CB -0.120 32.229 32.500 -0.252 0.000 0.901 95 K HN 0.208 nan 8.250 nan 0.000 0.475 96 Y N -0.416 119.964 120.300 0.133 0.000 4.929 96 Y HA -0.280 4.270 4.550 0.001 0.000 0.253 96 Y C 0.057 176.016 175.900 0.098 0.000 0.946 96 Y CA 0.896 59.057 58.100 0.101 0.000 1.905 96 Y CB -2.041 36.460 38.460 0.069 0.000 1.400 96 Y HN 0.601 nan 8.280 nan 0.000 0.531 97 K N 3.176 123.711 120.400 0.225 0.000 2.402 97 K HA 0.260 4.581 4.320 0.001 0.000 0.285 97 K C -2.637 174.052 176.600 0.148 0.000 1.054 97 K CA -1.560 54.824 56.287 0.163 0.000 1.001 97 K CB 0.509 33.096 32.500 0.146 0.000 0.946 97 K HN -0.081 nan 8.250 nan 0.000 0.473 98 P HA -0.024 nan 4.420 nan 0.000 0.262 98 P C -1.174 176.139 177.300 0.022 0.000 1.199 98 P CA -0.102 63.040 63.100 0.070 0.000 0.763 98 P CB 0.729 32.493 31.700 0.108 0.000 0.790 99 V N 3.339 123.229 119.914 -0.041 0.000 2.638 99 V HA 0.708 4.829 4.120 0.001 0.000 0.306 99 V C -0.081 175.947 176.094 -0.110 0.000 1.052 99 V CA -0.869 61.409 62.300 -0.038 0.000 0.885 99 V CB 2.086 33.911 31.823 0.003 0.000 0.999 99 V HN 0.547 nan 8.190 nan 0.000 0.424 100 A N 5.368 128.134 122.820 -0.090 0.000 2.330 100 A HA 0.909 5.229 4.320 0.001 0.000 0.327 100 A C -0.913 176.621 177.584 -0.084 0.000 1.155 100 A CA -0.554 51.419 52.037 -0.106 0.000 0.803 100 A CB 0.902 19.842 19.000 -0.100 0.000 1.208 100 A HN 0.800 nan 8.150 nan 0.000 0.477 101 L N 2.486 123.656 121.223 -0.087 0.000 2.295 101 L HA 0.617 4.958 4.340 0.001 0.000 0.285 101 L C -0.561 176.269 176.870 -0.066 0.000 1.035 101 L CA -0.401 54.393 54.840 -0.076 0.000 0.806 101 L CB 1.390 43.401 42.059 -0.080 0.000 1.214 101 L HN 0.691 nan 8.230 nan 0.000 0.426 102 L N 3.193 124.380 121.223 -0.061 0.000 2.439 102 L HA 0.803 5.144 4.340 0.001 0.000 0.270 102 L C -0.826 176.013 176.870 -0.053 0.000 0.972 102 L CA -0.229 54.579 54.840 -0.053 0.000 0.836 102 L CB 1.755 43.787 42.059 -0.045 0.000 1.255 102 L HN 0.742 nan 8.230 nan 0.000 0.404 103 A N 4.527 127.319 122.820 -0.046 0.000 2.350 103 A HA 0.789 5.110 4.320 0.001 0.000 0.324 103 A C -1.248 176.320 177.584 -0.028 0.000 1.118 103 A CA -0.503 51.507 52.037 -0.045 0.000 0.783 103 A CB 1.884 20.859 19.000 -0.041 0.000 1.236 103 A HN 0.414 nan 8.150 nan 0.000 0.457 104 V N 2.172 122.069 119.914 -0.029 0.000 2.313 104 V HA 0.601 4.722 4.120 0.001 0.000 0.278 104 V C 0.540 176.639 176.094 0.008 0.000 1.017 104 V CA -0.220 62.077 62.300 -0.005 0.000 0.823 104 V CB 0.689 32.506 31.823 -0.010 0.000 1.010 104 V HN 1.146 nan 8.190 nan 0.000 0.443 105 A N 3.361 126.195 122.820 0.023 0.000 2.306 105 A HA 0.716 5.036 4.320 0.001 0.000 0.330 105 A C 1.394 178.995 177.584 0.028 0.000 1.146 105 A CA 0.053 52.107 52.037 0.028 0.000 0.827 105 A CB 1.198 20.213 19.000 0.025 0.000 1.178 105 A HN 0.966 nan 8.150 nan 0.000 0.490 106 G N -0.229 108.588 108.800 0.027 0.000 2.708 106 G HA2 0.466 4.426 3.960 0.001 0.000 0.210 106 G HA3 0.466 4.426 3.960 0.001 0.000 0.210 106 G C 0.866 175.770 174.900 0.007 0.000 1.141 106 G CA 1.062 46.172 45.100 0.016 0.000 0.788 106 G HN 2.125 nan 8.290 nan 0.000 0.531 107 G N -2.637 106.169 108.800 0.010 0.000 2.343 107 G HA2 0.455 4.415 3.960 0.001 0.000 0.562 107 G HA3 0.455 4.415 3.960 0.001 0.000 0.562 107 G C 0.708 175.612 174.900 0.006 0.000 1.269 107 G CA 0.237 45.337 45.100 0.001 0.000 1.011 107 G HN 1.818 nan 8.290 nan 0.000 0.498 108 G N -0.017 108.783 108.800 0.002 0.000 2.596 108 G HA2 -0.103 3.858 3.960 0.001 0.000 0.304 108 G HA3 -0.103 3.858 3.960 0.001 0.000 0.304 108 G C 1.144 176.050 174.900 0.011 0.000 1.189 108 G CA 1.745 46.848 45.100 0.005 0.000 0.986 108 G HN 1.913 nan 8.290 nan 0.000 0.548 109 K N 1.868 122.275 120.400 0.012 0.000 2.358 109 K HA 0.426 4.746 4.320 0.001 0.000 0.197 109 K C 1.561 178.169 176.600 0.014 0.000 1.025 109 K CA 1.223 57.518 56.287 0.013 0.000 1.104 109 K CB -0.319 32.188 32.500 0.010 0.000 0.855 109 K HN 0.949 nan 8.250 nan 0.000 0.531 110 G N -0.839 107.971 108.800 0.017 0.000 2.690 110 G HA2 0.355 4.316 3.960 0.001 0.000 0.239 110 G HA3 0.355 4.316 3.960 0.001 0.000 0.239 110 G C 0.748 175.657 174.900 0.016 0.000 1.233 110 G CA 0.115 45.227 45.100 0.019 0.000 0.847 110 G HN 0.430 nan 8.290 nan 0.000 0.588 111 G N 0.382 109.189 108.800 0.011 0.000 2.561 111 G HA2 -0.248 3.712 3.960 0.001 0.000 0.203 111 G HA3 -0.248 3.712 3.960 0.001 0.000 0.203 111 G C 1.440 176.337 174.900 -0.006 0.000 1.101 111 G CA 0.770 45.871 45.100 0.002 0.000 0.711 111 G HN 1.166 nan 8.290 nan 0.000 0.511 112 I N 2.599 123.167 120.570 -0.003 0.000 2.264 112 I HA -0.035 4.136 4.170 0.001 0.000 0.248 112 I C 2.137 178.247 176.117 -0.011 0.000 1.111 112 I CA 2.649 63.944 61.300 -0.008 0.000 1.382 112 I CB -0.367 37.630 38.000 -0.004 0.000 1.060 112 I HN 0.348 nan 8.210 nan 0.000 0.418 113 N N 1.074 119.772 118.700 -0.004 0.000 2.142 113 N HA -0.079 4.662 4.740 0.001 0.000 0.186 113 N C 1.918 177.422 175.510 -0.011 0.000 1.023 113 N CA 1.590 54.639 53.050 -0.003 0.000 0.852 113 N CB -0.596 37.898 38.487 0.011 0.000 0.998 113 N HN 0.521 nan 8.380 nan 0.000 0.424 114 A N 1.318 124.131 122.820 -0.013 0.000 1.902 114 A HA -0.052 4.268 4.320 0.001 0.000 0.217 114 A C 2.392 179.950 177.584 -0.044 0.000 1.181 114 A CA 0.929 52.949 52.037 -0.029 0.000 0.623 114 A CB -0.750 18.229 19.000 -0.036 0.000 0.818 114 A HN 0.206 nan 8.150 nan 0.000 0.443 115 L N -0.372 120.827 121.223 -0.040 0.000 2.046 115 L HA -0.200 4.141 4.340 0.001 0.000 0.208 115 L C 2.338 179.178 176.870 -0.050 0.000 1.077 115 L CA 1.187 55.998 54.840 -0.048 0.000 0.747 115 L CB -0.655 41.380 42.059 -0.041 0.000 0.896 115 L HN 0.358 nan 8.230 nan 0.000 0.432 116 N N 0.125 118.802 118.700 -0.040 0.000 2.120 116 N HA -0.228 4.512 4.740 0.001 0.000 0.188 116 N C 1.579 177.058 175.510 -0.050 0.000 1.024 116 N CA 1.449 54.474 53.050 -0.040 0.000 0.852 116 N CB -0.566 37.904 38.487 -0.028 0.000 1.003 116 N HN 0.401 nan 8.380 nan 0.000 0.424 117 N N 0.288 118.959 118.700 -0.048 0.000 2.084 117 N HA -0.107 4.634 4.740 0.001 0.000 0.190 117 N C 1.671 177.132 175.510 -0.081 0.000 1.030 117 N CA 1.042 54.058 53.050 -0.057 0.000 0.849 117 N CB 0.033 38.494 38.487 -0.044 0.000 1.012 117 N HN 0.142 nan 8.380 nan 0.000 0.423 118 M N 0.342 119.891 119.600 -0.085 0.000 2.117 118 M HA -0.126 4.354 4.480 0.001 0.000 0.262 118 M C 2.452 178.679 176.300 -0.123 0.000 1.065 118 M CA 1.295 56.529 55.300 -0.110 0.000 1.114 118 M CB -0.243 32.296 32.600 -0.101 0.000 1.361 118 M HN 0.119 nan 8.290 nan 0.000 0.408 119 R N -0.113 120.326 120.500 -0.101 0.000 2.073 119 R HA -0.134 4.206 4.340 0.001 0.000 0.234 119 R C 2.023 178.256 176.300 -0.111 0.000 1.134 119 R CA 2.091 58.130 56.100 -0.101 0.000 0.952 119 R CB -0.345 29.909 30.300 -0.077 0.000 0.850 119 R HN 0.303 nan 8.270 nan 0.000 0.433 120 T N 0.129 114.622 114.554 -0.101 0.000 2.720 120 T HA -0.116 4.234 4.350 0.001 0.000 0.268 120 T C 1.800 176.413 174.700 -0.145 0.000 1.037 120 T CA 1.514 63.551 62.100 -0.106 0.000 1.144 120 T CB -0.158 68.659 68.868 -0.085 0.000 0.864 120 T HN 0.039 nan 8.240 nan 0.000 0.444 121 V N 1.515 121.335 119.914 -0.157 0.000 2.358 121 V HA -0.132 3.989 4.120 0.001 0.000 0.246 121 V C 2.595 178.527 176.094 -0.270 0.000 1.047 121 V CA 1.265 63.444 62.300 -0.201 0.000 1.035 121 V CB -0.523 31.185 31.823 -0.191 0.000 0.658 121 V HN 0.417 nan 8.190 nan 0.000 0.452 122 M N -0.569 118.871 119.600 -0.267 0.000 2.159 122 M HA -0.099 4.382 4.480 0.001 0.000 0.263 122 M C 2.286 178.439 176.300 -0.245 0.000 1.063 122 M CA 1.585 56.699 55.300 -0.311 0.000 1.110 122 M CB -1.160 31.298 32.600 -0.238 0.000 1.374 122 M HN 0.270 nan 8.290 nan 0.000 0.411 123 R N -0.400 119.981 120.500 -0.198 0.000 2.115 123 R HA 0.021 4.362 4.340 0.001 0.000 0.230 123 R C 2.267 178.366 176.300 -0.335 0.000 1.111 123 R CA 1.309 57.298 56.100 -0.185 0.000 0.976 123 R CB -1.501 28.724 30.300 -0.125 0.000 0.870 123 R HN 0.471 nan 8.270 nan 0.000 0.445 124 G N 0.823 109.424 108.800 -0.332 0.000 2.448 124 G HA2 -0.171 3.789 3.960 0.001 0.000 0.219 124 G HA3 -0.171 3.789 3.960 0.001 0.000 0.219 124 G C 1.218 175.782 174.900 -0.559 0.000 1.127 124 G CA 1.103 45.960 45.100 -0.405 0.000 0.766 124 G HN 0.334 nan 8.290 nan 0.000 0.552 125 V N -4.504 115.146 119.914 -0.440 0.000 3.376 125 V HA 0.430 4.551 4.120 0.001 0.000 0.313 125 V C 0.743 176.765 176.094 -0.121 0.000 1.393 125 V CA -0.877 61.251 62.300 -0.288 0.000 1.125 125 V CB -1.577 30.141 31.823 -0.175 0.000 1.037 125 V HN 0.459 nan 8.190 nan 0.000 0.440 126 Y N -0.828 119.427 120.300 -0.074 0.000 4.032 126 Y HA -0.207 4.344 4.550 0.000 0.000 0.230 126 Y C 1.197 177.075 175.900 -0.038 0.000 1.202 126 Y CA 0.152 58.207 58.100 -0.075 0.000 1.878 126 Y CB -1.940 36.432 38.460 -0.146 0.000 1.586 126 Y HN 0.648 nan 8.280 nan 0.000 0.673 127 A N 0.550 123.413 122.820 0.072 0.000 2.366 127 A HA 0.398 4.718 4.320 0.001 0.000 0.249 127 A C 0.559 178.207 177.584 0.106 0.000 1.084 127 A CA 0.002 52.107 52.037 0.113 0.000 0.794 127 A CB 0.301 19.336 19.000 0.060 0.000 1.034 127 A HN 0.380 nan 8.150 nan 0.000 0.491 128 N N 1.363 120.142 118.700 0.131 0.000 2.868 128 N HA 0.301 5.041 4.740 0.001 0.000 0.252 128 N C -0.846 174.632 175.510 -0.054 0.000 1.130 128 N CA -0.135 52.976 53.050 0.101 0.000 1.026 128 N CB -0.054 38.548 38.487 0.193 0.000 1.335 128 N HN 0.288 nan 8.380 nan 0.000 0.516 129 V N 4.896 124.759 119.914 -0.086 0.000 2.470 129 V HA 0.137 4.257 4.120 0.001 0.000 0.276 129 V C 1.251 177.160 176.094 -0.310 0.000 1.040 129 V CA -0.757 61.442 62.300 -0.168 0.000 1.008 129 V CB -0.127 31.625 31.823 -0.117 0.000 0.990 129 V HN 0.458 nan 8.190 nan 0.000 0.477 130 I N 3.891 124.178 120.570 -0.471 0.000 2.779 130 I HA 0.261 4.432 4.170 0.001 0.000 0.285 130 I C -1.487 174.456 176.117 -0.291 0.000 1.134 130 I CA -1.399 59.497 61.300 -0.673 0.000 1.398 130 I CB 0.307 37.900 38.000 -0.679 0.000 1.404 130 I HN 0.346 nan 8.210 nan 0.000 0.587 131 P HA -0.167 nan 4.420 nan 0.000 0.215 131 P C 0.037 177.305 177.300 -0.053 0.000 1.157 131 P CA 1.313 64.379 63.100 -0.056 0.000 0.868 131 P CB 0.034 31.748 31.700 0.025 0.000 0.788 132 K N 1.280 121.650 120.400 -0.049 0.000 2.379 132 K HA 0.046 4.366 4.320 0.001 0.000 0.284 132 K C 0.103 176.666 176.600 -0.061 0.000 1.044 132 K CA -0.001 56.263 56.287 -0.040 0.000 0.974 132 K CB 0.152 32.639 32.500 -0.021 0.000 0.962 132 K HN 0.166 nan 8.250 nan 0.000 0.474 133 Q N 3.280 123.050 119.800 -0.050 0.000 2.484 133 Q HA 0.590 4.930 4.340 0.001 0.000 0.285 133 Q C -1.617 174.354 176.000 -0.047 0.000 1.097 133 Q CA -1.250 54.520 55.803 -0.055 0.000 0.802 133 Q CB 1.657 30.362 28.738 -0.056 0.000 1.444 133 Q HN 0.421 nan 8.270 nan 0.000 0.429 134 L N 0.809 122.001 121.223 -0.051 0.000 2.388 134 L HA 0.664 5.004 4.340 0.001 0.000 0.264 134 L C -1.716 175.125 176.870 -0.047 0.000 0.998 134 L CA -0.770 54.038 54.840 -0.053 0.000 0.817 134 L CB 2.601 44.623 42.059 -0.062 0.000 1.338 134 L HN 0.654 nan 8.230 nan 0.000 0.414 135 V N 5.332 125.219 119.914 -0.045 0.000 2.487 135 V HA 0.497 4.617 4.120 0.001 0.000 0.298 135 V C -0.246 175.838 176.094 -0.018 0.000 1.028 135 V CA -0.577 61.710 62.300 -0.021 0.000 0.860 135 V CB 1.624 33.448 31.823 0.002 0.000 0.991 135 V HN 0.590 nan 8.190 nan 0.000 0.427 136 L N 5.825 127.056 121.223 0.012 0.000 2.322 136 L HA 0.649 4.989 4.340 0.001 0.000 0.279 136 L C -0.500 176.478 176.870 0.181 0.000 1.036 136 L CA -0.468 54.428 54.840 0.094 0.000 0.807 136 L CB 1.637 43.720 42.059 0.040 0.000 1.226 136 L HN 0.419 nan 8.230 nan 0.000 0.433 137 L N 2.435 123.873 121.223 0.359 0.000 2.286 137 L HA 0.456 4.797 4.340 0.001 0.000 0.265 137 L C -1.662 175.210 176.870 0.003 0.000 1.012 137 L CA -1.728 53.171 54.840 0.098 0.000 0.818 137 L CB 1.430 43.489 42.059 -0.000 0.000 1.337 137 L HN 0.274 nan 8.230 nan 0.000 0.438 138 P HA -0.195 nan 4.420 nan 0.000 0.217 138 P C 1.589 178.837 177.300 -0.087 0.000 1.148 138 P CA 0.932 64.007 63.100 -0.042 0.000 0.834 138 P CB 0.270 31.947 31.700 -0.038 0.000 0.783 139 V N -1.012 118.790 119.914 -0.188 0.000 2.913 139 V HA -0.212 3.909 4.120 0.001 0.000 0.260 139 V C 1.488 177.436 176.094 -0.243 0.000 1.098 139 V CA 1.903 64.059 62.300 -0.240 0.000 1.121 139 V CB -1.175 30.455 31.823 -0.321 0.000 0.714 139 V HN 0.253 nan 8.190 nan 0.000 0.487 140 H N -0.835 118.215 119.070 -0.033 0.000 2.539 140 H HA 0.417 4.973 4.556 0.001 0.000 0.269 140 H C 0.154 175.441 175.328 -0.068 0.000 0.980 140 H CA 0.019 56.037 56.048 -0.050 0.000 1.152 140 H CB 0.344 30.078 29.762 -0.047 0.000 1.407 140 H HN 0.336 nan 8.280 nan 0.000 0.564 141 I N 0.927 121.513 120.570 0.026 0.000 2.534 141 I HA 0.099 4.270 4.170 0.001 0.000 0.288 141 I C -1.089 175.020 176.117 -0.014 0.000 1.077 141 I CA -0.891 60.407 61.300 -0.004 0.000 1.051 141 I CB 2.299 40.301 38.000 0.005 0.000 1.234 141 I HN -0.001 nan 8.210 nan 0.000 0.425 142 D N 5.695 126.083 120.400 -0.019 0.000 2.373 142 D HA 0.258 4.899 4.640 0.001 0.000 0.227 142 D C 0.679 176.979 176.300 0.001 0.000 1.091 142 D CA -0.320 53.674 54.000 -0.011 0.000 0.840 142 D CB 1.981 42.773 40.800 -0.013 0.000 1.060 142 D HN 0.219 nan 8.370 nan 0.000 0.502 143 V N 4.128 124.047 119.914 0.008 0.000 2.307 143 V HA -0.165 3.956 4.120 0.001 0.000 0.245 143 V C 2.327 178.435 176.094 0.024 0.000 1.045 143 V CA 1.626 63.939 62.300 0.021 0.000 1.024 143 V CB -0.448 31.393 31.823 0.030 0.000 0.651 143 V HN 0.663 nan 8.190 nan 0.000 0.449 144 E N 0.627 120.838 120.200 0.018 0.000 2.023 144 E HA -0.273 4.077 4.350 0.001 0.000 0.196 144 E C 1.798 178.409 176.600 0.018 0.000 1.003 144 E CA 1.769 58.180 56.400 0.018 0.000 0.809 144 E CB -0.116 29.591 29.700 0.012 0.000 0.755 144 E HN 0.546 nan 8.360 nan 0.000 0.449 145 N N -0.005 118.703 118.700 0.014 0.000 2.521 145 N HA 0.028 4.768 4.740 0.001 0.000 0.188 145 N C -0.161 175.362 175.510 0.022 0.000 1.146 145 N CA 0.898 53.958 53.050 0.016 0.000 0.893 145 N CB 0.366 38.859 38.487 0.011 0.000 0.975 145 N HN 0.296 nan 8.380 nan 0.000 0.451 146 A N -0.328 122.505 122.820 0.022 0.000 2.519 146 A HA -0.167 4.153 4.320 0.001 0.000 0.297 146 A C -0.137 177.468 177.584 0.035 0.000 1.472 146 A CA 1.080 53.135 52.037 0.031 0.000 0.739 146 A CB -2.021 17.002 19.000 0.038 0.000 1.096 146 A HN 0.187 nan 8.150 nan 0.000 0.414 147 T N -0.996 113.563 114.554 0.010 0.000 2.957 147 T HA 0.527 4.878 4.350 0.001 0.000 0.336 147 T C 0.213 174.852 174.700 -0.102 0.000 1.462 147 T CA -0.132 61.958 62.100 -0.017 0.000 1.073 147 T CB 1.604 70.480 68.868 0.014 0.000 1.319 147 T HN 1.825 nan 8.240 nan 0.000 0.485 148 V N 0.987 120.745 119.914 -0.261 0.000 3.237 148 V HA 0.820 4.941 4.120 0.001 0.000 0.305 148 V C 0.757 176.728 176.094 -0.205 0.000 1.096 148 V CA -0.458 61.675 62.300 -0.279 0.000 1.130 148 V CB -0.031 31.490 31.823 -0.503 0.000 1.048 148 V HN 1.140 nan 8.190 nan 0.000 0.484 149 A N 1.639 124.396 122.820 -0.105 0.000 2.272 149 A HA 0.457 4.778 4.320 0.001 0.000 0.275 149 A C 1.098 178.651 177.584 -0.053 0.000 1.096 149 A CA -0.307 51.701 52.037 -0.049 0.000 0.822 149 A CB 0.221 19.227 19.000 0.009 0.000 1.088 149 A HN 0.960 nan 8.150 nan 0.000 0.495 150 E N 0.786 120.976 120.200 -0.018 0.000 2.152 150 E HA -0.164 4.186 4.350 0.001 0.000 0.192 150 E C 1.344 177.952 176.600 0.013 0.000 0.983 150 E CA 1.331 57.729 56.400 -0.003 0.000 0.818 150 E CB -0.287 29.418 29.700 0.008 0.000 0.758 150 E HN 0.817 nan 8.360 nan 0.000 0.467 151 N N 0.841 119.563 118.700 0.036 0.000 2.520 151 N HA -0.139 4.601 4.740 0.001 0.000 0.185 151 N C 1.434 176.967 175.510 0.038 0.000 1.068 151 N CA 0.648 53.733 53.050 0.059 0.000 0.911 151 N CB -0.108 38.441 38.487 0.102 0.000 0.961 151 N HN 0.156 nan 8.380 nan 0.000 0.446 152 I N -0.793 119.777 120.570 -0.001 0.000 4.288 152 I HA 0.186 4.356 4.170 0.001 0.000 0.331 152 I C 1.495 177.572 176.117 -0.066 0.000 1.322 152 I CA -0.060 61.175 61.300 -0.108 0.000 1.149 152 I CB 0.191 38.053 38.000 -0.229 0.000 1.112 152 I HN -0.112 nan 8.210 nan 0.000 0.403 153 K N 0.427 120.811 120.400 -0.026 0.000 2.103 153 K HA -0.186 4.135 4.320 0.001 0.000 0.207 153 K C 1.730 178.386 176.600 0.093 0.000 1.048 153 K CA 1.593 57.909 56.287 0.047 0.000 0.930 153 K CB -0.046 32.499 32.500 0.075 0.000 0.716 153 K HN 0.407 nan 8.250 nan 0.000 0.444 154 E N 0.288 120.520 120.200 0.052 0.000 2.072 154 E HA -0.130 4.220 4.350 0.001 0.000 0.191 154 E C 2.127 178.751 176.600 0.039 0.000 0.985 154 E CA 1.076 57.508 56.400 0.053 0.000 0.801 154 E CB 0.092 29.812 29.700 0.034 0.000 0.750 154 E HN 0.166 nan 8.360 nan 0.000 0.452 155 S N 0.887 116.588 115.700 0.002 0.000 2.359 155 S HA -0.160 4.311 4.470 0.001 0.000 0.224 155 S C 2.035 176.632 174.600 -0.005 0.000 1.035 155 S CA 0.926 59.113 58.200 -0.021 0.000 1.018 155 S CB -0.221 62.933 63.200 -0.077 0.000 0.876 155 S HN 0.223 nan 8.310 nan 0.000 0.448 156 I N 1.594 122.175 120.570 0.018 0.000 2.264 156 I HA -0.237 3.934 4.170 0.001 0.000 0.248 156 I C 2.562 178.716 176.117 0.062 0.000 1.111 156 I CA 1.266 62.598 61.300 0.053 0.000 1.382 156 I CB -0.339 37.752 38.000 0.150 0.000 1.060 156 I HN 0.295 nan 8.210 nan 0.000 0.418 157 K N 1.537 122.014 120.400 0.129 0.000 2.026 157 K HA -0.215 4.105 4.320 0.001 0.000 0.208 157 K C 1.877 178.511 176.600 0.056 0.000 1.048 157 K CA 1.748 58.135 56.287 0.166 0.000 0.929 157 K CB -0.069 32.556 32.500 0.209 0.000 0.713 157 K HN 0.344 nan 8.250 nan 0.000 0.439 158 E N 0.687 120.911 120.200 0.041 0.000 2.150 158 E HA -0.189 4.161 4.350 0.001 0.000 0.193 158 E C 2.019 178.616 176.600 -0.006 0.000 0.985 158 E CA 0.860 57.273 56.400 0.021 0.000 0.814 158 E CB -0.082 29.631 29.700 0.021 0.000 0.752 158 E HN 0.215 nan 8.360 nan 0.000 0.466 159 L N 0.571 121.777 121.223 -0.027 0.000 2.017 159 L HA -0.160 4.180 4.340 0.001 0.000 0.208 159 L C 2.224 179.043 176.870 -0.084 0.000 1.073 159 L CA 1.338 56.147 54.840 -0.051 0.000 0.745 159 L CB -0.250 41.774 42.059 -0.059 0.000 0.894 159 L HN -0.056 nan 8.230 nan 0.000 0.432 160 V N -0.202 119.620 119.914 -0.152 0.000 2.343 160 V HA -0.288 3.833 4.120 0.001 0.000 0.247 160 V C 2.481 178.486 176.094 -0.148 0.000 1.051 160 V CA 2.077 64.224 62.300 -0.256 0.000 1.036 160 V CB -0.655 30.777 31.823 -0.651 0.000 0.654 160 V HN 0.514 nan 8.190 nan 0.000 0.451 161 E N -0.201 119.954 120.200 -0.076 0.000 2.072 161 E HA -0.268 4.082 4.350 0.001 0.000 0.191 161 E C 2.257 178.874 176.600 0.029 0.000 0.985 161 E CA 1.348 57.746 56.400 -0.003 0.000 0.801 161 E CB -0.108 29.612 29.700 0.033 0.000 0.750 161 E HN 0.719 nan 8.360 nan 0.000 0.452 162 E N 0.769 120.992 120.200 0.037 0.000 2.106 162 E HA -0.200 4.150 4.350 0.001 0.000 0.192 162 E C 2.094 178.789 176.600 0.157 0.000 0.984 162 E CA 0.508 56.971 56.400 0.104 0.000 0.806 162 E CB 0.058 29.813 29.700 0.092 0.000 0.750 162 E HN 0.110 nan 8.360 nan 0.000 0.458 163 L N 0.538 121.793 121.223 0.054 0.000 2.056 163 L HA -0.099 4.241 4.340 0.001 0.000 0.207 163 L C 2.235 179.157 176.870 0.086 0.000 1.078 163 L CA 1.723 56.589 54.840 0.043 0.000 0.749 163 L CB -0.468 41.567 42.059 -0.040 0.000 0.901 163 L HN 0.019 nan 8.230 nan 0.000 0.433 164 S N -0.621 115.105 115.700 0.044 0.000 2.370 164 S HA -0.256 4.214 4.470 0.001 0.000 0.226 164 S C 1.961 176.602 174.600 0.069 0.000 1.033 164 S CA 1.928 60.155 58.200 0.045 0.000 1.011 164 S CB -0.425 62.791 63.200 0.026 0.000 0.852 164 S HN 0.541 nan 8.310 nan 0.000 0.457 165 M N -0.074 119.575 119.600 0.081 0.000 2.117 165 M HA -0.095 4.386 4.480 0.001 0.000 0.262 165 M C 1.663 177.988 176.300 0.041 0.000 1.065 165 M CA 1.561 56.891 55.300 0.049 0.000 1.114 165 M CB -0.205 32.418 32.600 0.039 0.000 1.361 165 M HN 0.266 nan 8.290 nan 0.000 0.408 166 F N 0.187 120.133 119.950 -0.006 0.000 2.171 166 F HA -0.178 4.349 4.527 0.000 0.000 0.300 166 F C 2.456 178.256 175.800 -0.000 0.000 1.090 166 F CA 1.676 59.675 58.000 -0.002 0.000 1.293 166 F CB -0.488 38.513 39.000 0.002 0.000 1.013 166 F HN 0.226 nan 8.300 nan 0.000 0.486 167 A N -0.317 122.610 122.820 0.178 0.000 1.897 167 A HA -0.164 4.156 4.320 0.001 0.000 0.215 167 A C 2.163 179.776 177.584 0.048 0.000 1.181 167 A CA 1.450 53.549 52.037 0.103 0.000 0.620 167 A CB -0.504 18.541 19.000 0.075 0.000 0.821 167 A HN 0.307 nan 8.150 nan 0.000 0.443 168 K N 0.019 120.437 120.400 0.029 0.000 2.147 168 K HA 0.068 4.388 4.320 0.001 0.000 0.205 168 K C 1.238 177.826 176.600 -0.021 0.000 1.049 168 K CA 0.672 56.961 56.287 0.003 0.000 0.936 168 K CB -0.366 32.134 32.500 -0.001 0.000 0.722 168 K HN 0.509 nan 8.250 nan 0.000 0.446 169 A N 0.000 122.792 122.820 -0.046 0.000 2.254 169 A HA 0.000 4.320 4.320 0.001 0.000 0.244 169 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 169 A CB 0.000 18.895 19.000 -0.176 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486