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 1gu0_1_A DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.108 56.100 0.014 0.000 0.921 2 R CB 0.000 30.311 30.300 0.018 0.000 0.687 3 S N 1.871 117.578 115.700 0.011 0.000 2.645 3 S HA 0.254 4.724 4.470 0.000 0.000 0.266 3 S C 1.093 175.702 174.600 0.015 0.000 1.258 3 S CA -0.650 57.559 58.200 0.014 0.000 0.990 3 S CB 1.006 64.214 63.200 0.013 0.000 0.967 3 S HN 0.532 nan 8.310 nan 0.000 0.556 4 L N 1.558 122.794 121.223 0.022 0.000 2.131 4 L HA 0.073 4.413 4.340 0.000 0.000 0.210 4 L C 2.678 179.562 176.870 0.025 0.000 1.092 4 L CA 2.174 57.031 54.840 0.029 0.000 0.759 4 L CB -1.061 41.025 42.059 0.044 0.000 0.903 4 L HN 0.962 nan 8.230 nan 0.000 0.435 5 A N -1.504 121.328 122.820 0.021 0.000 2.021 5 A HA -0.090 4.230 4.320 0.000 0.000 0.216 5 A C 2.060 179.644 177.584 0.001 0.000 1.163 5 A CA 1.190 53.236 52.037 0.014 0.000 0.676 5 A CB -0.560 18.449 19.000 0.015 0.000 0.818 5 A HN 0.533 nan 8.150 nan 0.000 0.453 6 N N -0.501 118.198 118.700 -0.002 0.000 2.135 6 N HA 0.178 4.918 4.740 0.000 0.000 0.186 6 N C 0.478 175.969 175.510 -0.031 0.000 1.027 6 N CA 0.753 53.795 53.050 -0.012 0.000 0.849 6 N CB -0.005 38.477 38.487 -0.008 0.000 1.002 6 N HN 0.473 nan 8.380 nan 0.000 0.425 7 A N 0.381 123.179 122.820 -0.036 0.000 2.556 7 A HA 0.539 4.859 4.320 0.000 0.000 0.294 7 A C -2.687 174.855 177.584 -0.070 0.000 1.091 7 A CA -1.329 50.659 52.037 -0.082 0.000 0.704 7 A CB 1.429 20.373 19.000 -0.094 0.000 1.300 7 A HN -0.124 nan 8.150 nan 0.000 0.406 8 P HA 0.400 nan 4.420 nan 0.000 0.274 8 P C -0.624 176.714 177.300 0.062 0.000 1.246 8 P CA -0.090 62.985 63.100 -0.042 0.000 0.795 8 P CB 0.510 32.170 31.700 -0.067 0.000 1.006 9 I N 1.286 121.924 120.570 0.113 0.000 2.395 9 I HA 0.206 4.376 4.170 0.000 0.000 0.289 9 I C 0.885 177.119 176.117 0.195 0.000 1.023 9 I CA -0.649 60.739 61.300 0.146 0.000 1.350 9 I CB 0.703 38.761 38.000 0.097 0.000 1.409 9 I HN 0.258 nan 8.210 nan 0.000 0.507 10 M N 8.054 127.744 119.600 0.151 0.000 2.180 10 M HA 0.405 4.885 4.480 0.000 0.000 0.358 10 M C -0.833 175.448 176.300 -0.031 0.000 1.233 10 M CA 0.191 55.481 55.300 -0.016 0.000 1.114 10 M CB 0.422 32.851 32.600 -0.285 0.000 1.594 10 M HN 0.284 nan 8.290 nan 0.000 0.467 11 I N 7.571 128.098 120.570 -0.072 0.000 2.420 11 I HA 0.318 4.489 4.170 0.000 0.000 0.282 11 I C -1.127 174.821 176.117 -0.281 0.000 1.019 11 I CA -0.355 60.879 61.300 -0.110 0.000 1.130 11 I CB 0.512 38.492 38.000 -0.034 0.000 1.262 11 I HN 0.665 nan 8.210 nan 0.000 0.454 12 L N 6.258 127.381 121.223 -0.167 0.000 2.325 12 L HA 0.546 4.887 4.340 0.000 0.000 0.278 12 L C -0.052 176.761 176.870 -0.095 0.000 1.023 12 L CA -0.529 54.247 54.840 -0.107 0.000 0.811 12 L CB 1.682 43.751 42.059 0.017 0.000 1.249 12 L HN 0.516 nan 8.230 nan 0.000 0.431 13 N N 1.538 120.203 118.700 -0.058 0.000 2.410 13 N HA 0.316 5.057 4.740 0.000 0.000 0.287 13 N C -0.137 175.397 175.510 0.040 0.000 1.044 13 N CA -0.286 52.751 53.050 -0.022 0.000 0.881 13 N CB 2.599 41.043 38.487 -0.073 0.000 1.405 13 N HN 0.775 nan 8.380 nan 0.000 0.490 14 G N 1.837 110.649 108.800 0.020 0.000 2.486 14 G HA2 0.234 4.194 3.960 0.000 0.000 0.272 14 G HA3 0.234 4.194 3.960 0.000 0.000 0.272 14 G C -2.387 172.476 174.900 -0.062 0.000 1.426 14 G CA -0.605 44.496 45.100 0.002 0.000 1.058 14 G HN 0.273 nan 8.290 nan 0.000 0.531 15 P HA 0.061 nan 4.420 nan 0.000 0.269 15 P C -0.164 177.052 177.300 -0.140 0.000 1.209 15 P CA 0.098 63.070 63.100 -0.214 0.000 0.776 15 P CB 0.939 32.378 31.700 -0.436 0.000 0.876 16 N N -0.052 118.590 118.700 -0.098 0.000 2.951 16 N HA -0.168 4.572 4.740 0.000 0.000 0.213 16 N C 1.097 176.584 175.510 -0.039 0.000 0.877 16 N CA 1.103 54.111 53.050 -0.071 0.000 1.042 16 N CB -1.789 36.647 38.487 -0.085 0.000 1.005 16 N HN 0.399 nan 8.380 nan 0.000 0.604 17 L N 2.088 123.301 121.223 -0.017 0.000 2.465 17 L HA -0.044 4.296 4.340 0.000 0.000 0.224 17 L C 2.083 178.973 176.870 0.033 0.000 1.145 17 L CA 1.051 55.902 54.840 0.018 0.000 0.834 17 L CB -0.425 41.664 42.059 0.049 0.000 0.944 17 L HN 0.344 nan 8.230 nan 0.000 0.451 18 N N 1.097 119.815 118.700 0.029 0.000 2.272 18 N HA -0.214 4.526 4.740 0.000 0.000 0.185 18 N C 1.404 176.924 175.510 0.017 0.000 1.014 18 N CA 1.367 54.440 53.050 0.038 0.000 0.870 18 N CB -0.351 38.159 38.487 0.038 0.000 0.975 18 N HN 0.424 nan 8.380 nan 0.000 0.433 19 L N 0.256 121.477 121.223 -0.004 0.000 2.653 19 L HA 0.270 4.610 4.340 0.000 0.000 0.231 19 L C 0.367 177.222 176.870 -0.025 0.000 1.153 19 L CA -0.658 54.170 54.840 -0.019 0.000 0.933 19 L CB -0.129 41.907 42.059 -0.038 0.000 1.175 19 L HN 0.034 nan 8.230 nan 0.000 0.473 20 L N 1.164 122.382 121.223 -0.009 0.000 2.525 20 L HA 0.162 4.502 4.340 0.000 0.000 0.278 20 L C 1.392 178.264 176.870 0.003 0.000 1.218 20 L CA 1.351 56.189 54.840 -0.003 0.000 0.878 20 L CB 0.444 42.515 42.059 0.020 0.000 1.127 20 L HN 0.358 nan 8.230 nan 0.000 0.492 21 G N 2.978 111.787 108.800 0.015 0.000 2.175 21 G HA2 -0.341 3.619 3.960 0.000 0.000 0.265 21 G HA3 -0.341 3.619 3.960 0.000 0.000 0.265 21 G C 0.680 175.593 174.900 0.020 0.000 0.979 21 G CA 0.803 45.921 45.100 0.029 0.000 0.663 21 G HN 0.693 nan 8.290 nan 0.000 0.533 22 Q N -1.181 118.621 119.800 0.004 0.000 2.172 22 Q HA 0.347 4.687 4.340 0.000 0.000 0.217 22 Q C 2.080 178.082 176.000 0.003 0.000 0.832 22 Q CA -0.362 55.443 55.803 0.003 0.000 1.010 22 Q CB 0.715 29.450 28.738 -0.004 0.000 1.133 22 Q HN 0.556 nan 8.270 nan 0.000 0.489 23 R N 0.719 121.222 120.500 0.006 0.000 1.741 23 R HA 0.201 4.541 4.340 0.000 0.000 0.135 23 R C 0.705 177.046 176.300 0.068 0.000 2.034 23 R CA 0.890 56.994 56.100 0.007 0.000 1.732 23 R CB -0.020 30.233 30.300 -0.078 0.000 1.201 23 R HN 0.020 nan 8.270 nan 0.000 0.485 24 Q N 2.232 122.126 119.800 0.157 0.000 2.563 24 Q HA 0.303 4.643 4.340 0.000 0.000 0.232 24 Q C -2.491 173.595 176.000 0.144 0.000 1.106 24 Q CA -2.101 53.797 55.803 0.157 0.000 0.913 24 Q CB 0.704 29.564 28.738 0.203 0.000 1.175 24 Q HN 0.192 nan 8.270 nan 0.000 0.540 25 P HA 0.358 nan 4.420 nan 0.000 0.262 25 P C 0.506 177.831 177.300 0.041 0.000 1.455 25 P CA 1.559 64.697 63.100 0.063 0.000 1.217 25 P CB 0.350 32.075 31.700 0.041 0.000 1.625 26 E N 0.623 120.843 120.200 0.032 0.000 1.744 26 E HA 0.004 4.354 4.350 0.000 0.000 0.249 26 E C 1.319 177.891 176.600 -0.047 0.000 1.063 26 E CA 0.506 56.905 56.400 -0.002 0.000 1.656 26 E CB -1.219 28.483 29.700 0.004 0.000 3.914 26 E HN 0.112 nan 8.360 nan 0.000 0.920 27 I N -0.068 120.449 120.570 -0.087 0.000 2.927 27 I HA 0.636 4.806 4.170 0.000 0.000 0.268 27 I C 1.482 177.306 176.117 -0.489 0.000 1.153 27 I CA 0.907 62.037 61.300 -0.284 0.000 1.459 27 I CB -0.338 37.454 38.000 -0.346 0.000 1.149 27 I HN 0.422 nan 8.210 nan 0.000 0.443 28 Y N 0.547 120.852 120.300 0.009 0.000 2.519 28 Y HA 0.683 5.233 4.550 0.000 0.000 0.324 28 Y C 1.316 177.222 175.900 0.010 0.000 1.214 28 Y CA -0.869 57.238 58.100 0.012 0.000 1.260 28 Y CB 0.529 38.997 38.460 0.014 0.000 1.311 28 Y HN 0.263 nan 8.280 nan 0.000 0.505 29 G N -0.347 108.553 108.800 0.167 0.000 2.590 29 G HA2 0.175 4.135 3.960 0.000 0.000 0.276 29 G HA3 0.175 4.135 3.960 0.000 0.000 0.276 29 G C 0.659 175.604 174.900 0.076 0.000 1.337 29 G CA 0.184 45.338 45.100 0.090 0.000 1.030 29 G HN 0.570 nan 8.290 nan 0.000 0.534 30 S N -1.440 114.286 115.700 0.043 0.000 2.559 30 S HA 0.150 4.621 4.470 0.000 0.000 0.226 30 S C 0.341 174.949 174.600 0.014 0.000 1.030 30 S CA -0.241 57.976 58.200 0.028 0.000 0.956 30 S CB -0.068 63.142 63.200 0.017 0.000 0.900 30 S HN 0.533 nan 8.310 nan 0.000 0.510 31 D N 3.009 123.416 120.400 0.012 0.000 2.382 31 D HA 0.207 4.847 4.640 0.000 0.000 0.245 31 D C 0.531 176.825 176.300 -0.009 0.000 1.120 31 D CA 0.533 54.529 54.000 -0.008 0.000 0.890 31 D CB 1.481 42.273 40.800 -0.014 0.000 1.201 31 D HN 0.445 nan 8.370 nan 0.000 0.433 32 T N -1.059 113.477 114.554 -0.030 0.000 2.936 32 T HA 0.212 4.562 4.350 0.000 0.000 0.282 32 T C 1.266 175.935 174.700 -0.052 0.000 1.003 32 T CA -0.859 61.222 62.100 -0.031 0.000 1.005 32 T CB 1.099 69.947 68.868 -0.034 0.000 1.097 32 T HN 0.044 nan 8.240 nan 0.000 0.532 33 L N 1.151 122.358 121.223 -0.026 0.000 2.127 33 L HA 0.057 4.397 4.340 0.000 0.000 0.211 33 L C 2.812 179.595 176.870 -0.144 0.000 1.089 33 L CA 2.251 57.083 54.840 -0.013 0.000 0.757 33 L CB -1.480 40.635 42.059 0.093 0.000 0.899 33 L HN 0.974 nan 8.230 nan 0.000 0.434 34 A N -1.183 121.555 122.820 -0.136 0.000 1.930 34 A HA -0.191 4.129 4.320 0.000 0.000 0.217 34 A C 1.995 179.449 177.584 -0.215 0.000 1.175 34 A CA 1.669 53.587 52.037 -0.198 0.000 0.627 34 A CB -0.574 18.352 19.000 -0.122 0.000 0.815 34 A HN 0.467 nan 8.150 nan 0.000 0.443 35 D N -0.049 120.259 120.400 -0.153 0.000 2.123 35 D HA -0.120 4.521 4.640 0.000 0.000 0.196 35 D C 2.089 178.270 176.300 -0.197 0.000 0.992 35 D CA 1.551 55.464 54.000 -0.144 0.000 0.833 35 D CB -0.360 40.384 40.800 -0.093 0.000 0.954 35 D HN 0.247 nan 8.370 nan 0.000 0.455 36 V N 1.297 121.064 119.914 -0.246 0.000 2.295 36 V HA -0.240 3.880 4.120 0.000 0.000 0.246 36 V C 2.553 178.397 176.094 -0.417 0.000 1.049 36 V CA 1.930 64.029 62.300 -0.336 0.000 1.024 36 V CB -0.556 30.993 31.823 -0.456 0.000 0.648 36 V HN 0.222 nan 8.190 nan 0.000 0.447 37 E N 0.551 120.297 120.200 -0.756 0.000 2.097 37 E HA -0.284 4.066 4.350 0.000 0.000 0.196 37 E C 2.114 178.447 176.600 -0.444 0.000 1.000 37 E CA 1.767 57.523 56.400 -1.072 0.000 0.804 37 E CB -0.280 28.573 29.700 -1.411 0.000 0.740 37 E HN 0.570 nan 8.360 nan 0.000 0.454 38 A N 0.757 123.389 122.820 -0.313 0.000 1.929 38 A HA -0.072 4.248 4.320 0.000 0.000 0.216 38 A C 2.209 179.722 177.584 -0.119 0.000 1.176 38 A CA 0.890 52.819 52.037 -0.181 0.000 0.628 38 A CB -0.519 18.395 19.000 -0.144 0.000 0.816 38 A HN 0.339 nan 8.150 nan 0.000 0.444 39 L N -0.718 120.432 121.223 -0.122 0.000 2.083 39 L HA -0.264 4.076 4.340 0.000 0.000 0.209 39 L C 2.640 179.499 176.870 -0.018 0.000 1.083 39 L CA 1.333 56.135 54.840 -0.064 0.000 0.752 39 L CB -0.561 41.455 42.059 -0.071 0.000 0.899 39 L HN 0.511 nan 8.230 nan 0.000 0.433 40 C N -1.506 117.782 119.300 -0.020 0.000 2.466 40 C HA -0.085 4.375 4.460 0.000 0.000 0.278 40 C C 2.771 177.788 174.990 0.046 0.000 1.288 40 C CA 0.119 59.173 59.018 0.060 0.000 1.722 40 C CB -0.435 27.396 27.740 0.151 0.000 2.017 40 C HN 0.324 nan 8.230 nan 0.000 0.488 41 V N 1.417 121.328 119.914 -0.006 0.000 2.343 41 V HA -0.249 3.872 4.120 0.000 0.000 0.247 41 V C 2.552 178.654 176.094 0.013 0.000 1.051 41 V CA 2.153 64.451 62.300 -0.002 0.000 1.036 41 V CB -0.669 31.128 31.823 -0.043 0.000 0.654 41 V HN 0.590 nan 8.190 nan 0.000 0.451 42 K N 0.218 120.621 120.400 0.004 0.000 2.001 42 K HA -0.137 4.183 4.320 0.000 0.000 0.208 42 K C 2.235 178.865 176.600 0.049 0.000 1.048 42 K CA 1.507 57.802 56.287 0.014 0.000 0.932 42 K CB -0.354 32.145 32.500 -0.001 0.000 0.715 42 K HN 0.393 nan 8.250 nan 0.000 0.437 43 A N 1.022 123.886 122.820 0.073 0.000 1.933 43 A HA -0.105 4.215 4.320 0.000 0.000 0.218 43 A C 2.291 179.997 177.584 0.202 0.000 1.175 43 A CA 1.915 54.033 52.037 0.135 0.000 0.628 43 A CB -0.739 18.342 19.000 0.134 0.000 0.814 43 A HN 0.509 nan 8.150 nan 0.000 0.444 44 A N -0.180 122.727 122.820 0.144 0.000 1.898 44 A HA 0.223 4.543 4.320 0.000 0.000 0.216 44 A C 2.503 180.168 177.584 0.135 0.000 1.181 44 A CA 1.855 53.982 52.037 0.150 0.000 0.620 44 A CB -1.030 18.029 19.000 0.098 0.000 0.819 44 A HN 1.072 nan 8.150 nan 0.000 0.442 45 A N 0.132 122.999 122.820 0.079 0.000 1.948 45 A HA 0.054 4.374 4.320 0.000 0.000 0.220 45 A C 2.480 180.076 177.584 0.019 0.000 1.177 45 A CA 2.270 54.332 52.037 0.042 0.000 0.636 45 A CB -1.065 17.946 19.000 0.018 0.000 0.815 45 A HN 1.158 nan 8.150 nan 0.000 0.449 46 A N -1.270 121.554 122.820 0.007 0.000 1.986 46 A HA -0.206 4.114 4.320 0.000 0.000 0.220 46 A C 1.727 179.140 177.584 -0.284 0.000 1.171 46 A CA 1.523 53.483 52.037 -0.129 0.000 0.640 46 A CB -0.791 18.112 19.000 -0.161 0.000 0.811 46 A HN 0.712 nan 8.150 nan 0.000 0.451 47 H N -1.238 117.846 119.070 0.023 0.000 2.537 47 H HA 0.295 4.851 4.556 0.000 0.000 0.295 47 H C 1.413 176.751 175.328 0.017 0.000 1.054 47 H CA 0.306 56.367 56.048 0.022 0.000 1.156 47 H CB -0.327 29.452 29.762 0.029 0.000 1.468 47 H HN 0.614 nan 8.280 nan 0.000 0.551 48 G N 1.207 110.043 108.800 0.060 0.000 2.249 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 48 G C 0.560 175.494 174.900 0.057 0.000 1.036 48 G CA 0.434 45.562 45.100 0.046 0.000 0.824 48 G HN 0.725 nan 8.290 nan 0.000 0.504 49 G N -1.746 107.099 108.800 0.075 0.000 3.042 49 G HA2 1.008 4.968 3.960 0.000 0.000 0.278 49 G HA3 1.008 4.968 3.960 0.000 0.000 0.278 49 G C -0.216 174.713 174.900 0.049 0.000 1.371 49 G CA 0.525 45.660 45.100 0.058 0.000 1.009 49 G HN 1.282 nan 8.290 nan 0.000 0.523 50 T N -2.855 111.722 114.554 0.039 0.000 2.887 50 T HA 0.766 5.116 4.350 0.000 0.000 0.292 50 T C -0.340 174.391 174.700 0.052 0.000 1.087 50 T CA -0.332 61.789 62.100 0.035 0.000 1.009 50 T CB 1.358 70.234 68.868 0.012 0.000 1.203 50 T HN 1.601 nan 8.240 nan 0.000 0.518 51 V N -1.894 118.057 119.914 0.062 0.000 3.126 51 V HA 0.911 5.031 4.120 0.000 0.000 0.314 51 V C -1.744 174.411 176.094 0.102 0.000 1.138 51 V CA -0.896 61.464 62.300 0.101 0.000 1.034 51 V CB 2.049 33.952 31.823 0.134 0.000 1.075 51 V HN 1.062 nan 8.190 nan 0.000 0.442 52 D N 1.177 121.657 120.400 0.135 0.000 2.479 52 D HA 0.392 5.032 4.640 0.000 0.000 0.246 52 D C -1.870 174.482 176.300 0.086 0.000 1.336 52 D CA -0.148 53.917 54.000 0.108 0.000 0.967 52 D CB 1.507 42.413 40.800 0.175 0.000 1.275 52 D HN 0.594 nan 8.370 nan 0.000 0.577 53 F N 4.318 124.224 119.950 -0.072 0.000 2.444 53 F HA 0.578 5.106 4.527 0.000 0.000 0.342 53 F C -0.478 175.246 175.800 -0.126 0.000 1.121 53 F CA -0.384 57.572 58.000 -0.073 0.000 0.997 53 F CB 0.809 39.780 39.000 -0.048 0.000 1.130 53 F HN 0.217 nan 8.300 nan 0.000 0.454 54 R N 4.232 124.517 120.500 -0.359 0.000 2.808 54 R HA 0.482 4.822 4.340 0.000 0.000 0.272 54 R C -1.572 174.647 176.300 -0.136 0.000 0.995 54 R CA -1.219 54.716 56.100 -0.276 0.000 0.917 54 R CB 2.449 32.287 30.300 -0.770 0.000 1.217 54 R HN 0.536 nan 8.270 nan 0.000 0.471 55 Q N 1.298 121.190 119.800 0.154 0.000 2.359 55 Q HA 0.517 4.857 4.340 0.000 0.000 0.274 55 Q C -1.696 174.522 176.000 0.364 0.000 1.074 55 Q CA -0.305 55.629 55.803 0.218 0.000 0.810 55 Q CB 2.793 31.618 28.738 0.145 0.000 1.342 55 Q HN 0.636 nan 8.270 nan 0.000 0.427 56 S N 2.114 117.953 115.700 0.233 0.000 2.537 56 S HA 0.431 4.901 4.470 0.000 0.000 0.271 56 S C -0.522 174.112 174.600 0.057 0.000 1.148 56 S CA -0.479 57.799 58.200 0.129 0.000 0.868 56 S CB 0.944 64.094 63.200 -0.082 0.000 1.115 56 S HN 0.687 nan 8.310 nan 0.000 0.461 57 N N 1.562 120.258 118.700 -0.006 0.000 2.353 57 N HA 0.102 4.843 4.740 0.000 0.000 0.185 57 N C -0.472 174.951 175.510 -0.144 0.000 1.098 57 N CA 0.433 53.397 53.050 -0.143 0.000 0.872 57 N CB -0.018 38.304 38.487 -0.276 0.000 0.970 57 N HN 0.599 nan 8.380 nan 0.000 0.467 58 H N 0.394 119.500 119.070 0.060 0.000 2.504 58 H HA 0.108 4.664 4.556 0.000 0.000 0.322 58 H C 0.849 176.111 175.328 -0.110 0.000 1.055 58 H CA -0.267 55.782 56.048 0.000 0.000 1.231 58 H CB 2.217 31.911 29.762 -0.113 0.000 1.417 58 H HN 0.189 nan 8.280 nan 0.000 0.472 59 E N 3.404 123.495 120.200 -0.182 0.000 2.070 59 E HA -0.172 4.179 4.350 0.000 0.000 0.197 59 E C 1.979 178.398 176.600 -0.301 0.000 1.004 59 E CA 1.575 57.678 56.400 -0.495 0.000 0.805 59 E CB -0.172 29.032 29.700 -0.826 0.000 0.744 59 E HN 0.885 nan 8.360 nan 0.000 0.451 60 G N 0.385 109.048 108.800 -0.229 0.000 2.422 60 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 60 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 60 G C 1.417 176.145 174.900 -0.287 0.000 1.140 60 G CA 0.727 45.695 45.100 -0.220 0.000 0.775 60 G HN 0.417 nan 8.290 nan 0.000 0.545 61 E N -0.018 119.978 120.200 -0.341 0.000 2.110 61 E HA -0.050 4.300 4.350 0.000 0.000 0.193 61 E C 2.433 178.557 176.600 -0.794 0.000 0.988 61 E CA 0.487 56.520 56.400 -0.611 0.000 0.804 61 E CB -0.175 29.125 29.700 -0.668 0.000 0.745 61 E HN 0.450 nan 8.360 nan 0.000 0.458 62 L N 0.086 121.012 121.223 -0.495 0.000 2.056 62 L HA -0.170 4.170 4.340 0.000 0.000 0.207 62 L C 2.506 179.244 176.870 -0.220 0.000 1.078 62 L CA 0.610 55.279 54.840 -0.285 0.000 0.749 62 L CB -0.351 41.645 42.059 -0.105 0.000 0.901 62 L HN 0.094 nan 8.230 nan 0.000 0.433 63 V N -0.028 119.716 119.914 -0.284 0.000 2.252 63 V HA -0.355 3.765 4.120 0.000 0.000 0.249 63 V C 2.176 177.965 176.094 -0.510 0.000 1.056 63 V CA 2.131 64.205 62.300 -0.377 0.000 1.022 63 V CB -0.519 31.099 31.823 -0.341 0.000 0.641 63 V HN 0.463 nan 8.190 nan 0.000 0.445 64 D N -1.289 118.889 120.400 -0.370 0.000 2.149 64 D HA -0.183 4.457 4.640 0.000 0.000 0.198 64 D C 1.890 178.214 176.300 0.039 0.000 0.990 64 D CA 1.147 55.031 54.000 -0.193 0.000 0.839 64 D CB -0.252 40.467 40.800 -0.135 0.000 0.948 64 D HN 0.555 nan 8.370 nan 0.000 0.460 65 W N 0.828 122.049 121.300 -0.131 0.000 2.465 65 W HA 0.098 4.758 4.660 0.000 0.000 0.268 65 W C 2.206 178.645 176.519 -0.132 0.000 1.242 65 W CA -0.153 57.126 57.345 -0.111 0.000 1.248 65 W CB -0.822 28.576 29.460 -0.105 0.000 1.118 65 W HN 0.041 nan 8.180 nan 0.000 0.587 66 I N -1.447 119.149 120.570 0.043 0.000 2.480 66 I HA -0.224 3.946 4.170 0.000 0.000 0.251 66 I C 2.178 178.349 176.117 0.091 0.000 1.124 66 I CA 1.091 62.396 61.300 0.008 0.000 1.444 66 I CB -0.439 37.532 38.000 -0.049 0.000 1.098 66 I HN -0.030 nan 8.210 nan 0.000 0.428 67 H N -0.150 118.947 119.070 0.046 0.000 2.423 67 H HA -0.189 4.367 4.556 0.000 0.000 0.297 67 H C 2.114 177.473 175.328 0.051 0.000 1.075 67 H CA 1.176 57.246 56.048 0.038 0.000 1.342 67 H CB 0.205 29.986 29.762 0.032 0.000 1.395 67 H HN 0.360 nan 8.280 nan 0.000 0.530 68 E N 1.121 121.432 120.200 0.184 0.000 2.031 68 E HA -0.178 4.172 4.350 0.000 0.000 0.193 68 E C 2.444 179.109 176.600 0.109 0.000 0.994 68 E CA 0.896 57.379 56.400 0.138 0.000 0.800 68 E CB -0.073 29.704 29.700 0.128 0.000 0.752 68 E HN 0.435 nan 8.360 nan 0.000 0.447 69 A N 1.532 124.345 122.820 -0.011 0.000 1.978 69 A HA -0.230 4.090 4.320 0.000 0.000 0.220 69 A C 2.213 179.857 177.584 0.100 0.000 1.170 69 A CA 1.666 53.659 52.037 -0.072 0.000 0.636 69 A CB -0.683 18.207 19.000 -0.183 0.000 0.810 69 A HN 0.289 nan 8.150 nan 0.000 0.448 70 R N -0.541 120.013 120.500 0.090 0.000 2.127 70 R HA -0.059 4.281 4.340 0.000 0.000 0.238 70 R C 1.363 177.716 176.300 0.088 0.000 1.134 70 R CA 1.668 57.820 56.100 0.087 0.000 0.975 70 R CB -0.238 30.119 30.300 0.094 0.000 0.865 70 R HN 0.542 nan 8.270 nan 0.000 0.447 71 L N -0.563 120.723 121.223 0.105 0.000 2.590 71 L HA 0.171 4.511 4.340 0.000 0.000 0.227 71 L C 0.940 177.865 176.870 0.092 0.000 1.099 71 L CA 0.101 54.991 54.840 0.083 0.000 0.872 71 L CB 0.286 42.385 42.059 0.067 0.000 1.088 71 L HN 0.138 nan 8.230 nan 0.000 0.479 72 N N -1.935 116.862 118.700 0.162 0.000 2.143 72 N HA 0.138 4.878 4.740 0.000 0.000 0.222 72 N C -0.346 175.169 175.510 0.008 0.000 1.264 72 N CA 0.046 53.166 53.050 0.117 0.000 0.897 72 N CB 1.105 39.685 38.487 0.154 0.000 1.092 72 N HN 0.265 nan 8.380 nan 0.000 0.516 73 H N -0.901 118.176 119.070 0.013 0.000 2.907 73 H HA 0.280 4.836 4.556 0.000 0.000 0.361 73 H C 0.848 176.184 175.328 0.012 0.000 1.194 73 H CA -0.904 55.149 56.048 0.009 0.000 1.152 73 H CB 1.333 31.098 29.762 0.006 0.000 1.867 73 H HN 0.067 nan 8.280 nan 0.000 0.561 74 C N -0.879 118.497 119.300 0.126 0.000 2.906 74 C HA 0.782 5.242 4.460 0.000 0.000 0.274 74 C C 0.894 175.924 174.990 0.067 0.000 1.257 74 C CA 0.376 59.437 59.018 0.071 0.000 1.695 74 C CB -1.055 26.710 27.740 0.041 0.000 1.958 74 C HN 0.899 nan 8.230 nan 0.000 0.619 75 G N -0.034 108.816 108.800 0.084 0.000 2.356 75 G HA2 0.549 4.509 3.960 0.000 0.000 0.294 75 G HA3 0.549 4.509 3.960 0.000 0.000 0.294 75 G C -1.976 172.950 174.900 0.044 0.000 1.423 75 G CA -0.607 44.525 45.100 0.052 0.000 0.806 75 G HN 0.243 nan 8.290 nan 0.000 0.527 76 I N 0.554 121.135 120.570 0.018 0.000 2.512 76 I HA 0.389 4.559 4.170 0.000 0.000 0.287 76 I C -0.491 175.620 176.117 -0.009 0.000 1.069 76 I CA -1.024 60.274 61.300 -0.004 0.000 1.056 76 I CB 2.273 40.263 38.000 -0.017 0.000 1.229 76 I HN 0.230 nan 8.210 nan 0.000 0.429 77 V N 7.292 127.200 119.914 -0.010 0.000 2.394 77 V HA 0.479 4.599 4.120 0.000 0.000 0.282 77 V C -0.198 175.858 176.094 -0.063 0.000 1.031 77 V CA -0.463 61.819 62.300 -0.028 0.000 0.881 77 V CB 1.954 33.786 31.823 0.015 0.000 0.982 77 V HN 0.525 nan 8.190 nan 0.000 0.451 78 I N 4.590 125.095 120.570 -0.109 0.000 2.569 78 I HA 0.516 4.686 4.170 0.000 0.000 0.290 78 I C -0.946 175.042 176.117 -0.214 0.000 1.088 78 I CA -0.489 60.739 61.300 -0.120 0.000 1.047 78 I CB 1.998 39.954 38.000 -0.074 0.000 1.237 78 I HN 0.615 nan 8.210 nan 0.000 0.421 79 N N 8.994 127.577 118.700 -0.195 0.000 2.707 79 N HA 0.457 5.198 4.740 0.000 0.000 0.235 79 N C -2.354 173.072 175.510 -0.141 0.000 1.028 79 N CA -2.458 50.435 53.050 -0.261 0.000 0.906 79 N CB 1.531 39.893 38.487 -0.208 0.000 1.131 79 N HN 0.298 nan 8.380 nan 0.000 0.509 80 P HA 0.121 nan 4.420 nan 0.000 0.241 80 P C 0.619 177.901 177.300 -0.031 0.000 1.191 80 P CA 0.537 63.620 63.100 -0.028 0.000 0.771 80 P CB 0.216 31.915 31.700 -0.002 0.000 0.929 81 A N 0.906 123.700 122.820 -0.043 0.000 5.395 81 A HA -0.336 3.984 4.320 0.000 0.000 0.324 81 A C 2.062 179.634 177.584 -0.020 0.000 1.813 81 A CA 2.262 54.297 52.037 -0.004 0.000 0.714 81 A CB -2.156 16.808 19.000 -0.060 0.000 1.374 81 A HN 0.286 nan 8.150 nan 0.000 0.390 82 A N -3.242 119.522 122.820 -0.094 0.000 2.015 82 A HA 0.200 4.521 4.320 0.000 0.000 0.219 82 A C 1.765 179.364 177.584 0.024 0.000 1.163 82 A CA 2.223 54.257 52.037 -0.006 0.000 0.646 82 A CB -0.604 18.357 19.000 -0.065 0.000 0.806 82 A HN 1.053 nan 8.150 nan 0.000 0.448 83 Y N 0.803 121.112 120.300 0.015 0.000 2.497 83 Y HA -0.072 4.478 4.550 0.000 0.000 0.292 83 Y C 2.724 178.610 175.900 -0.024 0.000 1.137 83 Y CA 0.310 58.416 58.100 0.010 0.000 1.285 83 Y CB -0.960 37.493 38.460 -0.011 0.000 0.991 83 Y HN 0.273 nan 8.280 nan 0.000 0.556 84 S N -0.761 114.920 115.700 -0.031 0.000 2.374 84 S HA -0.203 4.267 4.470 0.000 0.000 0.227 84 S C 1.445 175.916 174.600 -0.216 0.000 1.037 84 S CA 1.601 59.688 58.200 -0.187 0.000 1.024 84 S CB -0.356 62.595 63.200 -0.416 0.000 0.861 84 S HN 0.607 nan 8.310 nan 0.000 0.456 85 H N 0.199 119.377 119.070 0.179 0.000 2.539 85 H HA 0.179 4.736 4.556 0.000 0.000 0.267 85 H C 1.909 177.414 175.328 0.295 0.000 0.982 85 H CA 1.431 57.582 56.048 0.173 0.000 1.146 85 H CB -0.134 29.744 29.762 0.194 0.000 1.382 85 H HN 0.617 nan 8.280 nan 0.000 0.577 86 T N -3.920 110.890 114.554 0.426 0.000 3.009 86 T HA 0.103 4.453 4.350 0.000 0.000 0.267 86 T C 0.848 175.729 174.700 0.302 0.000 0.942 86 T CA -0.255 62.088 62.100 0.406 0.000 0.883 86 T CB 0.014 69.055 68.868 0.288 0.000 1.192 86 T HN 0.021 nan 8.240 nan 0.000 0.524 87 S N 1.753 117.608 115.700 0.258 0.000 2.695 87 S HA 0.435 4.905 4.470 0.000 0.000 0.275 87 S C 1.208 175.722 174.600 -0.144 0.000 1.203 87 S CA -0.556 57.651 58.200 0.012 0.000 1.061 87 S CB 0.072 63.260 63.200 -0.020 0.000 1.152 87 S HN 0.280 nan 8.310 nan 0.000 0.495 88 V N 4.595 124.290 119.914 -0.366 0.000 2.594 88 V HA -0.135 3.986 4.120 0.000 0.000 0.253 88 V C 2.590 178.562 176.094 -0.205 0.000 1.069 88 V CA 2.028 64.066 62.300 -0.437 0.000 1.082 88 V CB -1.036 30.509 31.823 -0.462 0.000 0.680 88 V HN 0.857 nan 8.190 nan 0.000 0.469 89 A N -0.173 122.547 122.820 -0.166 0.000 1.968 89 A HA -0.055 4.265 4.320 0.000 0.000 0.217 89 A C 2.150 179.670 177.584 -0.107 0.000 1.169 89 A CA 1.340 53.301 52.037 -0.127 0.000 0.638 89 A CB -0.382 18.532 19.000 -0.142 0.000 0.812 89 A HN 0.504 nan 8.150 nan 0.000 0.446 90 I N -0.726 119.781 120.570 -0.104 0.000 2.353 90 I HA -0.160 4.010 4.170 0.000 0.000 0.248 90 I C 2.348 178.446 176.117 -0.031 0.000 1.119 90 I CA 0.758 62.015 61.300 -0.071 0.000 1.417 90 I CB -0.124 37.848 38.000 -0.047 0.000 1.078 90 I HN 0.421 nan 8.210 nan 0.000 0.421 91 L N 0.846 122.055 121.223 -0.023 0.000 2.017 91 L HA -0.230 4.110 4.340 0.000 0.000 0.208 91 L C 1.854 178.725 176.870 0.001 0.000 1.073 91 L CA 2.080 56.925 54.840 0.007 0.000 0.745 91 L CB -0.792 41.281 42.059 0.024 0.000 0.894 91 L HN 0.140 nan 8.230 nan 0.000 0.432 92 D N 0.055 120.442 120.400 -0.021 0.000 2.178 92 D HA -0.130 4.510 4.640 0.000 0.000 0.201 92 D C 2.206 178.526 176.300 0.033 0.000 0.980 92 D CA 1.429 55.429 54.000 -0.000 0.000 0.842 92 D CB -0.215 40.578 40.800 -0.013 0.000 0.948 92 D HN 0.546 nan 8.370 nan 0.000 0.472 93 A N 0.657 123.494 122.820 0.029 0.000 1.858 93 A HA -0.117 4.203 4.320 0.000 0.000 0.216 93 A C 2.341 179.971 177.584 0.077 0.000 1.190 93 A CA 0.895 52.976 52.037 0.073 0.000 0.617 93 A CB -0.845 18.123 19.000 -0.053 0.000 0.827 93 A HN 0.219 nan 8.150 nan 0.000 0.443 94 L N -0.385 120.859 121.223 0.036 0.000 2.127 94 L HA -0.237 4.103 4.340 0.000 0.000 0.211 94 L C 2.139 179.033 176.870 0.039 0.000 1.089 94 L CA 1.637 56.498 54.840 0.035 0.000 0.757 94 L CB -0.710 41.362 42.059 0.022 0.000 0.899 94 L HN 0.506 nan 8.230 nan 0.000 0.434 95 N N -0.908 117.815 118.700 0.038 0.000 2.396 95 N HA -0.132 4.608 4.740 0.000 0.000 0.180 95 N C 1.572 177.102 175.510 0.033 0.000 1.028 95 N CA 1.321 54.391 53.050 0.033 0.000 0.893 95 N CB 0.078 38.582 38.487 0.027 0.000 0.967 95 N HN 0.438 nan 8.380 nan 0.000 0.440 96 T N -2.635 111.946 114.554 0.046 0.000 3.113 96 T HA 0.047 4.397 4.350 0.000 0.000 0.256 96 T C 1.089 175.810 174.700 0.036 0.000 1.131 96 T CA 0.177 62.298 62.100 0.034 0.000 1.074 96 T CB -0.453 68.434 68.868 0.031 0.000 0.944 96 T HN 0.124 nan 8.240 nan 0.000 0.516 97 C N 3.729 123.056 119.300 0.045 0.000 2.882 97 C HA 0.226 4.686 4.460 0.000 0.000 0.492 97 C C 0.410 175.419 174.990 0.031 0.000 1.279 97 C CA -1.636 57.407 59.018 0.042 0.000 1.551 97 C CB -2.223 25.544 27.740 0.045 0.000 2.037 97 C HN 0.506 nan 8.230 nan 0.000 0.625 98 D N 1.161 121.575 120.400 0.025 0.000 2.586 98 D HA 0.151 4.791 4.640 0.000 0.000 0.234 98 D C 1.340 177.652 176.300 0.021 0.000 1.132 98 D CA 1.820 55.833 54.000 0.020 0.000 0.860 98 D CB 0.496 41.306 40.800 0.015 0.000 1.159 98 D HN 0.724 nan 8.370 nan 0.000 0.490 99 G N 1.738 110.550 108.800 0.019 0.000 2.184 99 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 99 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 99 G C 0.173 175.085 174.900 0.021 0.000 0.975 99 G CA 0.128 45.239 45.100 0.019 0.000 0.642 99 G HN 0.477 nan 8.290 nan 0.000 0.536 100 L N 2.533 123.771 121.223 0.024 0.000 2.275 100 L HA 0.643 4.983 4.340 0.000 0.000 0.288 100 L C -1.742 175.142 176.870 0.023 0.000 1.046 100 L CA -2.257 52.599 54.840 0.028 0.000 0.805 100 L CB 0.932 43.012 42.059 0.034 0.000 1.193 100 L HN -0.069 nan 8.230 nan 0.000 0.426 101 P HA 0.203 nan 4.420 nan 0.000 0.271 101 P C -1.366 175.942 177.300 0.014 0.000 1.216 101 P CA -0.125 62.984 63.100 0.015 0.000 0.776 101 P CB 1.162 32.869 31.700 0.012 0.000 0.881 102 V N 3.432 123.351 119.914 0.009 0.000 2.668 102 V HA 0.319 4.439 4.120 0.000 0.000 0.304 102 V C -0.242 175.851 176.094 -0.003 0.000 1.071 102 V CA -0.649 61.652 62.300 0.003 0.000 0.894 102 V CB 2.481 34.307 31.823 0.006 0.000 1.008 102 V HN 0.239 nan 8.190 nan 0.000 0.425 103 V N 3.426 123.332 119.914 -0.014 0.000 2.531 103 V HA 0.459 4.580 4.120 0.000 0.000 0.301 103 V C -0.157 175.902 176.094 -0.058 0.000 1.034 103 V CA -0.643 61.644 62.300 -0.021 0.000 0.865 103 V CB 1.932 33.748 31.823 -0.013 0.000 0.995 103 V HN 0.963 nan 8.190 nan 0.000 0.424 104 E N 3.262 123.427 120.200 -0.059 0.000 2.283 104 E HA 0.608 4.958 4.350 0.000 0.000 0.278 104 E C -1.433 175.066 176.600 -0.170 0.000 1.027 104 E CA -0.332 55.997 56.400 -0.118 0.000 0.843 104 E CB 1.668 31.343 29.700 -0.042 0.000 1.062 104 E HN 0.492 nan 8.360 nan 0.000 0.401 105 V N 5.136 124.838 119.914 -0.353 0.000 2.656 105 V HA 0.320 4.440 4.120 0.000 0.000 0.307 105 V C -0.799 174.945 176.094 -0.582 0.000 1.051 105 V CA -0.798 61.261 62.300 -0.402 0.000 0.893 105 V CB 1.842 33.297 31.823 -0.614 0.000 0.999 105 V HN 0.709 nan 8.190 nan 0.000 0.426 106 H N 4.404 123.401 119.070 -0.121 0.000 2.689 106 H HA 0.478 5.034 4.556 0.000 0.000 0.346 106 H C 0.693 176.004 175.328 -0.029 0.000 1.037 106 H CA -0.475 55.534 56.048 -0.065 0.000 1.234 106 H CB 2.500 32.234 29.762 -0.047 0.000 1.572 106 H HN 0.512 nan 8.280 nan 0.000 0.524 107 I N 1.397 122.026 120.570 0.098 0.000 2.179 107 I HA -0.208 3.962 4.170 0.000 0.000 0.242 107 I C 1.392 177.573 176.117 0.107 0.000 1.088 107 I CA 1.176 62.543 61.300 0.111 0.000 1.357 107 I CB 0.121 38.208 38.000 0.145 0.000 1.051 107 I HN 0.406 nan 8.210 nan 0.000 0.409 108 S N 0.504 116.272 115.700 0.113 0.000 2.672 108 S HA 0.182 4.652 4.470 0.000 0.000 0.276 108 S C 0.139 174.767 174.600 0.046 0.000 1.207 108 S CA -0.757 57.491 58.200 0.081 0.000 1.002 108 S CB 1.267 64.519 63.200 0.087 0.000 0.998 108 S HN 0.179 nan 8.310 nan 0.000 0.542 109 N N 1.647 120.357 118.700 0.018 0.000 2.605 109 N HA 0.102 4.842 4.740 0.000 0.000 0.258 109 N C 1.269 176.706 175.510 -0.121 0.000 1.156 109 N CA -0.562 52.475 53.050 -0.021 0.000 1.008 109 N CB -0.519 37.979 38.487 0.018 0.000 1.354 109 N HN 0.766 nan 8.380 nan 0.000 0.509 110 I N 0.124 120.538 120.570 -0.259 0.000 2.399 110 I HA -0.225 3.946 4.170 0.000 0.000 0.254 110 I C 0.855 176.727 176.117 -0.408 0.000 1.146 110 I CA 1.259 62.354 61.300 -0.341 0.000 1.412 110 I CB -0.339 37.389 38.000 -0.453 0.000 1.076 110 I HN 0.332 nan 8.210 nan 0.000 0.432 111 H N 1.587 120.550 119.070 -0.177 0.000 2.563 111 H HA 0.040 4.597 4.556 0.000 0.000 0.272 111 H C 1.165 176.292 175.328 -0.335 0.000 1.005 111 H CA 0.789 56.592 56.048 -0.407 0.000 1.171 111 H CB -0.197 29.368 29.762 -0.328 0.000 1.351 111 H HN 0.695 nan 8.280 nan 0.000 0.602 112 Q N 0.305 120.054 119.800 -0.085 0.000 2.247 112 Q HA 0.171 4.511 4.340 0.000 0.000 0.211 112 Q C 0.634 176.650 176.000 0.027 0.000 0.861 112 Q CA -0.095 55.698 55.803 -0.018 0.000 0.949 112 Q CB 1.161 29.892 28.738 -0.012 0.000 1.115 112 Q HN 0.344 nan 8.270 nan 0.000 0.507 113 R N 0.679 121.205 120.500 0.044 0.000 2.740 113 R HA 0.285 4.625 4.340 0.000 0.000 0.223 113 R C -0.269 176.007 176.300 -0.041 0.000 1.362 113 R CA -0.841 55.244 56.100 -0.024 0.000 1.069 113 R CB 0.468 30.701 30.300 -0.111 0.000 1.739 113 R HN -0.000 nan 8.270 nan 0.000 0.533 114 E N 1.518 121.540 120.200 -0.297 0.000 2.467 114 E HA -0.073 4.278 4.350 0.000 0.000 0.264 114 E C -1.837 174.263 176.600 -0.834 0.000 1.020 114 E CA -0.592 55.514 56.400 -0.490 0.000 0.945 114 E CB 0.056 29.328 29.700 -0.714 0.000 0.942 114 E HN 0.270 nan 8.360 nan 0.000 0.449 115 P HA -0.205 nan 4.420 nan 0.000 0.216 115 P C 0.813 177.729 177.300 -0.641 0.000 1.150 115 P CA 1.192 63.708 63.100 -0.974 0.000 0.843 115 P CB -0.061 31.404 31.700 -0.391 0.000 0.787 116 F N -0.870 118.875 119.950 -0.342 0.000 2.451 116 F HA 0.031 4.558 4.527 0.000 0.000 0.299 116 F C 1.726 177.297 175.800 -0.382 0.000 1.101 116 F CA 0.629 58.478 58.000 -0.251 0.000 1.436 116 F CB -1.163 37.738 39.000 -0.164 0.000 1.074 116 F HN -0.220 nan 8.300 nan 0.000 0.553 117 R N -0.159 119.820 120.500 -0.869 0.000 2.246 117 R HA 0.051 4.392 4.340 0.000 0.000 0.199 117 R C 1.572 177.675 176.300 -0.327 0.000 0.984 117 R CA 0.809 56.377 56.100 -0.886 0.000 1.015 117 R CB -0.702 29.176 30.300 -0.703 0.000 0.930 117 R HN 0.541 nan 8.270 nan 0.000 0.475 118 H N -0.985 117.932 119.070 -0.254 0.000 2.521 118 H HA -0.053 4.503 4.556 0.000 0.000 0.286 118 H C 0.624 175.987 175.328 0.059 0.000 1.034 118 H CA 0.322 56.330 56.048 -0.067 0.000 1.278 118 H CB 0.103 29.870 29.762 0.010 0.000 1.386 118 H HN 0.148 nan 8.280 nan 0.000 0.567 119 H N 0.499 119.622 119.070 0.089 0.000 2.469 119 H HA 0.323 4.879 4.556 0.000 0.000 0.342 119 H C -1.065 174.332 175.328 0.116 0.000 1.115 119 H CA -0.444 55.639 56.048 0.058 0.000 1.204 119 H CB 2.046 31.785 29.762 -0.038 0.000 1.492 119 H HN 0.030 nan 8.280 nan 0.000 0.499 120 S N 4.277 119.583 115.700 -0.656 0.000 2.519 120 S HA 0.202 4.672 4.470 0.000 0.000 0.309 120 S C 0.056 174.225 174.600 -0.718 0.000 1.100 120 S CA -0.630 57.246 58.200 -0.541 0.000 1.059 120 S CB 0.595 63.679 63.200 -0.193 0.000 1.008 120 S HN 0.576 nan 8.310 nan 0.000 0.478 121 Y N 3.304 123.403 120.300 -0.335 0.000 2.274 121 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 121 Y C 2.351 178.217 175.900 -0.058 0.000 1.145 121 Y CA 1.076 59.115 58.100 -0.101 0.000 1.203 121 Y CB -0.456 38.026 38.460 0.038 0.000 0.984 121 Y HN 0.575 nan 8.280 nan 0.000 0.533 122 V N -1.179 118.783 119.914 0.080 0.000 2.427 122 V HA -0.244 3.876 4.120 0.000 0.000 0.248 122 V C 2.095 178.211 176.094 0.037 0.000 1.051 122 V CA 2.015 64.348 62.300 0.055 0.000 1.048 122 V CB -0.720 31.123 31.823 0.033 0.000 0.666 122 V HN 0.341 nan 8.190 nan 0.000 0.456 123 S N 0.545 116.252 115.700 0.013 0.000 2.465 123 S HA -0.254 4.216 4.470 0.000 0.000 0.241 123 S C 1.858 176.479 174.600 0.034 0.000 1.000 123 S CA 1.552 59.765 58.200 0.022 0.000 0.964 123 S CB -0.348 62.858 63.200 0.010 0.000 0.763 123 S HN 0.891 nan 8.310 nan 0.000 0.512 124 Q N 0.575 120.406 119.800 0.051 0.000 2.432 124 Q HA 0.112 4.452 4.340 0.000 0.000 0.205 124 Q C 1.906 177.941 176.000 0.058 0.000 0.945 124 Q CA 0.717 56.561 55.803 0.068 0.000 0.924 124 Q CB -0.096 28.706 28.738 0.106 0.000 1.016 124 Q HN 0.251 nan 8.270 nan 0.000 0.503 125 R N 1.344 121.875 120.500 0.052 0.000 2.195 125 R HA 0.306 4.646 4.340 0.000 0.000 0.197 125 R C 0.167 176.485 176.300 0.030 0.000 0.990 125 R CA 0.779 56.903 56.100 0.040 0.000 1.048 125 R CB -0.234 30.090 30.300 0.039 0.000 0.997 125 R HN 0.239 nan 8.270 nan 0.000 0.502 126 A N 1.187 124.024 122.820 0.028 0.000 2.498 126 A HA 0.076 4.396 4.320 0.000 0.000 0.239 126 A C 0.248 177.842 177.584 0.018 0.000 1.068 126 A CA 0.203 52.251 52.037 0.019 0.000 0.766 126 A CB 0.156 19.165 19.000 0.015 0.000 1.003 126 A HN 0.467 nan 8.150 nan 0.000 0.497 127 D N 1.637 122.045 120.400 0.013 0.000 2.123 127 D HA 0.021 4.661 4.640 0.000 0.000 0.200 127 D C 0.963 177.270 176.300 0.011 0.000 0.976 127 D CA 1.843 55.850 54.000 0.012 0.000 0.831 127 D CB 0.174 40.979 40.800 0.009 0.000 0.974 127 D HN 0.665 nan 8.370 nan 0.000 0.469 128 G N -0.182 108.624 108.800 0.011 0.000 2.612 128 G HA2 0.505 4.465 3.960 0.000 0.000 0.298 128 G HA3 0.505 4.465 3.960 0.000 0.000 0.298 128 G C -1.306 173.607 174.900 0.021 0.000 1.336 128 G CA -0.371 44.737 45.100 0.014 0.000 0.953 128 G HN -0.046 nan 8.290 nan 0.000 0.482 129 V N 0.745 120.681 119.914 0.037 0.000 2.577 129 V HA 0.579 4.699 4.120 0.000 0.000 0.303 129 V C -0.485 175.656 176.094 0.078 0.000 1.042 129 V CA -0.733 61.604 62.300 0.062 0.000 0.872 129 V CB 1.655 33.534 31.823 0.093 0.000 0.998 129 V HN 0.607 nan 8.190 nan 0.000 0.423 130 V N 3.409 123.372 119.914 0.081 0.000 2.495 130 V HA 0.946 5.066 4.120 0.000 0.000 0.298 130 V C 0.119 176.288 176.094 0.126 0.000 1.031 130 V CA -0.297 62.069 62.300 0.109 0.000 0.871 130 V CB 1.712 33.608 31.823 0.122 0.000 0.988 130 V HN 1.094 nan 8.190 nan 0.000 0.432 131 A N 2.884 125.792 122.820 0.146 0.000 2.520 131 A HA 0.775 5.095 4.320 0.000 0.000 0.298 131 A C 0.651 178.307 177.584 0.120 0.000 1.051 131 A CA 0.009 52.135 52.037 0.148 0.000 0.690 131 A CB 1.628 20.707 19.000 0.132 0.000 1.281 131 A HN 2.069 nan 8.150 nan 0.000 0.402 132 G N -0.326 108.534 108.800 0.099 0.000 2.155 132 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 132 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 132 G C 0.677 175.630 174.900 0.089 0.000 0.983 132 G CA 0.574 45.724 45.100 0.083 0.000 0.676 132 G HN 1.358 nan 8.290 nan 0.000 0.528 133 C N 1.058 120.418 119.300 0.100 0.000 2.688 133 C HA 0.626 5.086 4.460 0.000 0.000 0.297 133 C C 1.945 176.954 174.990 0.032 0.000 1.308 133 C CA 0.306 59.382 59.018 0.097 0.000 1.726 133 C CB -1.437 26.413 27.740 0.183 0.000 1.982 133 C HN 1.956 nan 8.230 nan 0.000 0.604 134 G N 1.259 110.087 108.800 0.047 0.000 2.645 134 G HA2 -0.225 3.736 3.960 0.000 0.000 0.239 134 G HA3 -0.225 3.736 3.960 0.000 0.000 0.239 134 G C 0.629 175.567 174.900 0.063 0.000 1.331 134 G CA 0.281 45.409 45.100 0.046 0.000 0.890 134 G HN 0.903 nan 8.290 nan 0.000 0.572 135 V N -2.006 117.951 119.914 0.071 0.000 3.041 135 V HA 0.057 4.177 4.120 0.000 0.000 0.260 135 V C 2.512 178.648 176.094 0.071 0.000 1.105 135 V CA 2.654 65.039 62.300 0.142 0.000 1.125 135 V CB -0.475 31.374 31.823 0.043 0.000 0.730 135 V HN 0.886 nan 8.190 nan 0.000 0.479 136 Q N 1.624 121.374 119.800 -0.083 0.000 2.197 136 Q HA -0.143 4.197 4.340 0.000 0.000 0.207 136 Q C 2.149 177.828 176.000 -0.535 0.000 0.984 136 Q CA 2.131 57.750 55.803 -0.306 0.000 0.869 136 Q CB -0.653 27.863 28.738 -0.370 0.000 0.906 136 Q HN 0.715 nan 8.270 nan 0.000 0.426 137 G N -0.682 107.932 108.800 -0.310 0.000 2.448 137 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 137 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 137 G C 0.695 175.534 174.900 -0.102 0.000 1.127 137 G CA 0.724 45.690 45.100 -0.222 0.000 0.766 137 G HN 0.433 nan 8.290 nan 0.000 0.552 138 Y N 0.280 120.519 120.300 -0.100 0.000 2.333 138 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 138 Y C 2.868 178.757 175.900 -0.019 0.000 1.144 138 Y CA 0.725 58.810 58.100 -0.026 0.000 1.228 138 Y CB -0.184 38.287 38.460 0.019 0.000 0.985 138 Y HN 0.086 nan 8.280 nan 0.000 0.542 139 V N -1.116 118.824 119.914 0.044 0.000 2.407 139 V HA -0.236 3.884 4.120 0.000 0.000 0.245 139 V C 1.999 178.202 176.094 0.182 0.000 1.041 139 V CA 1.225 63.560 62.300 0.058 0.000 1.040 139 V CB -0.727 31.079 31.823 -0.028 0.000 0.671 139 V HN 0.214 nan 8.190 nan 0.000 0.455 140 F N 1.845 121.833 119.950 0.063 0.000 2.091 140 F HA -0.155 4.372 4.527 0.000 0.000 0.299 140 F C 2.488 178.294 175.800 0.009 0.000 1.103 140 F CA 1.376 59.395 58.000 0.030 0.000 1.228 140 F CB -1.838 37.175 39.000 0.022 0.000 0.984 140 F HN 0.219 nan 8.300 nan 0.000 0.477 141 G N 0.087 109.003 108.800 0.193 0.000 2.446 141 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 141 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 141 G C 1.947 176.891 174.900 0.072 0.000 1.168 141 G CA 1.357 46.507 45.100 0.084 0.000 0.771 141 G HN 0.275 nan 8.290 nan 0.000 0.551 142 V N 1.191 121.162 119.914 0.095 0.000 2.287 142 V HA -0.201 3.919 4.120 0.000 0.000 0.248 142 V C 2.847 178.935 176.094 -0.011 0.000 1.053 142 V CA 2.246 64.582 62.300 0.060 0.000 1.027 142 V CB -0.462 31.416 31.823 0.093 0.000 0.646 142 V HN 0.427 nan 8.190 nan 0.000 0.447 143 E N 0.093 120.309 120.200 0.026 0.000 2.085 143 E HA -0.281 4.069 4.350 0.000 0.000 0.194 143 E C 2.337 178.885 176.600 -0.086 0.000 0.994 143 E CA 1.387 57.747 56.400 -0.066 0.000 0.801 143 E CB -0.359 29.381 29.700 0.067 0.000 0.743 143 E HN 0.380 nan 8.360 nan 0.000 0.453 144 R N 1.273 121.764 120.500 -0.014 0.000 2.075 144 R HA -0.058 4.282 4.340 0.000 0.000 0.232 144 R C 2.236 178.517 176.300 -0.032 0.000 1.126 144 R CA 0.850 56.939 56.100 -0.019 0.000 0.963 144 R CB -0.528 29.775 30.300 0.005 0.000 0.858 144 R HN 0.118 nan 8.270 nan 0.000 0.435 145 I N 0.630 121.184 120.570 -0.026 0.000 2.361 145 I HA -0.175 3.995 4.170 0.000 0.000 0.251 145 I C 2.128 178.216 176.117 -0.049 0.000 1.133 145 I CA 1.460 62.747 61.300 -0.021 0.000 1.413 145 I CB -1.370 36.629 38.000 -0.001 0.000 1.073 145 I HN 0.246 nan 8.210 nan 0.000 0.424 146 A N 0.976 123.727 122.820 -0.115 0.000 1.902 146 A HA -0.086 4.234 4.320 0.000 0.000 0.217 146 A C 2.569 180.095 177.584 -0.097 0.000 1.181 146 A CA 1.893 53.826 52.037 -0.173 0.000 0.623 146 A CB -0.663 18.016 19.000 -0.535 0.000 0.818 146 A HN 0.408 nan 8.150 nan 0.000 0.443 147 A N -0.533 122.238 122.820 -0.083 0.000 1.929 147 A HA 0.100 4.420 4.320 0.000 0.000 0.216 147 A C 2.122 179.696 177.584 -0.016 0.000 1.176 147 A CA 1.281 53.297 52.037 -0.034 0.000 0.628 147 A CB -0.475 18.509 19.000 -0.027 0.000 0.816 147 A HN 0.455 nan 8.150 nan 0.000 0.444 148 L N -1.012 120.200 121.223 -0.017 0.000 2.109 148 L HA -0.074 4.266 4.340 0.000 0.000 0.207 148 L C 2.951 179.821 176.870 0.001 0.000 1.086 148 L CA 0.891 55.728 54.840 -0.005 0.000 0.760 148 L CB -0.415 41.643 42.059 -0.002 0.000 0.910 148 L HN 0.402 nan 8.230 nan 0.000 0.437 149 A N -0.115 122.704 122.820 -0.001 0.000 2.014 149 A HA 0.171 4.491 4.320 0.000 0.000 0.218 149 A C 1.333 178.923 177.584 0.010 0.000 1.163 149 A CA 1.150 53.191 52.037 0.007 0.000 0.652 149 A CB -0.597 18.408 19.000 0.009 0.000 0.808 149 A HN 0.376 nan 8.150 nan 0.000 0.449 150 G N 0.000 108.805 108.800 0.009 0.000 5.446 150 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 150 G CA 0.000 45.110 45.100 0.017 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925