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 2jb7_1_A DATA FIRST_RESID 5 DATA SEQUENCE SIKFELIDVP IPQGTNVIIG QAHFIKTVED LYEALVTSVP GVKFGIAFCE DATA SEQUENCE ASGKRLVRHE ANDEELRNLA IDLCKKIAAG HVFVIYIRNA WPINVLNAIK DATA SEQUENCE NVPEVVRIFA ATANPLKVIV AEVEPERRGV VGVVDGHSPL GVETEKDREE DATA SEQUENCE RKKFLREVVK YKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.539 174.600 -0.102 0.000 1.055 5 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 5 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 6 I N 2.061 122.540 120.570 -0.150 0.000 2.499 6 I HA 0.719 4.890 4.170 0.000 0.000 0.288 6 I C -0.318 175.558 176.117 -0.402 0.000 1.048 6 I CA -0.718 60.399 61.300 -0.305 0.000 1.062 6 I CB 1.907 39.660 38.000 -0.413 0.000 1.238 6 I HN 0.853 nan 8.210 nan 0.000 0.426 7 K N 6.016 126.182 120.400 -0.389 0.000 2.235 7 K HA 0.720 5.040 4.320 0.000 0.000 0.266 7 K C -1.217 175.131 176.600 -0.419 0.000 0.980 7 K CA -0.345 55.768 56.287 -0.291 0.000 0.849 7 K CB 0.903 33.320 32.500 -0.139 0.000 1.098 7 K HN 0.380 nan 8.250 nan 0.000 0.445 8 F N 0.858 120.795 119.950 -0.022 0.000 2.422 8 F HA 0.527 5.054 4.527 0.000 0.000 0.333 8 F C 0.775 176.558 175.800 -0.028 0.000 1.095 8 F CA -0.541 57.442 58.000 -0.028 0.000 1.038 8 F CB 2.165 41.149 39.000 -0.028 0.000 1.156 8 F HN 0.716 nan 8.300 nan 0.000 0.483 9 E N 2.693 122.981 120.200 0.147 0.000 2.293 9 E HA 0.573 4.924 4.350 0.000 0.000 0.270 9 E C -1.785 174.845 176.600 0.051 0.000 0.879 9 E CA -0.716 55.725 56.400 0.068 0.000 0.756 9 E CB 1.784 31.498 29.700 0.024 0.000 1.208 9 E HN 0.591 nan 8.360 nan 0.000 0.428 10 L N 4.650 125.889 121.223 0.027 0.000 2.296 10 L HA 0.460 4.801 4.340 0.000 0.000 0.286 10 L C -0.737 176.133 176.870 0.001 0.000 1.023 10 L CA -0.975 53.869 54.840 0.006 0.000 0.812 10 L CB 1.173 43.231 42.059 -0.001 0.000 1.223 10 L HN 0.486 nan 8.230 nan 0.000 0.421 11 I N 2.260 122.825 120.570 -0.007 0.000 2.362 11 I HA 0.222 4.393 4.170 0.000 0.000 0.289 11 I C -0.144 175.975 176.117 0.002 0.000 0.994 11 I CA -0.534 60.765 61.300 -0.002 0.000 1.158 11 I CB 1.427 39.424 38.000 -0.005 0.000 1.315 11 I HN 0.520 nan 8.210 nan 0.000 0.451 12 D N 5.575 125.982 120.400 0.012 0.000 2.304 12 D HA 0.333 4.973 4.640 0.000 0.000 0.250 12 D C -0.708 175.616 176.300 0.039 0.000 1.107 12 D CA -0.036 53.976 54.000 0.019 0.000 0.885 12 D CB 1.356 42.169 40.800 0.021 0.000 1.192 12 D HN 0.209 nan 8.370 nan 0.000 0.436 13 V N 5.799 125.743 119.914 0.050 0.000 2.328 13 V HA 0.358 4.479 4.120 0.000 0.000 0.278 13 V C -2.008 174.156 176.094 0.117 0.000 1.021 13 V CA -1.578 60.775 62.300 0.089 0.000 0.838 13 V CB 1.118 32.980 31.823 0.065 0.000 0.999 13 V HN 0.625 nan 8.190 nan 0.000 0.447 14 P HA 0.384 nan 4.420 nan 0.000 0.271 14 P C -0.611 176.824 177.300 0.226 0.000 1.220 14 P CA 0.079 63.258 63.100 0.131 0.000 0.768 14 P CB 0.488 32.235 31.700 0.078 0.000 0.848 15 I N 4.875 125.551 120.570 0.178 0.000 2.521 15 I HA 0.260 4.430 4.170 0.000 0.000 0.277 15 I C -2.254 173.947 176.117 0.140 0.000 1.054 15 I CA -2.247 59.188 61.300 0.224 0.000 1.117 15 I CB 1.580 39.684 38.000 0.174 0.000 1.217 15 I HN 0.127 nan 8.210 nan 0.000 0.469 16 P HA 0.068 nan 4.420 nan 0.000 0.269 16 P C -0.339 177.002 177.300 0.068 0.000 1.215 16 P CA -0.380 62.757 63.100 0.062 0.000 0.780 16 P CB 0.488 32.202 31.700 0.024 0.000 0.898 17 Q N 1.241 121.071 119.800 0.049 0.000 2.315 17 Q HA 0.295 4.636 4.340 0.000 0.000 0.289 17 Q C 1.307 177.328 176.000 0.035 0.000 1.044 17 Q CA 1.833 57.665 55.803 0.048 0.000 0.920 17 Q CB -0.560 28.201 28.738 0.038 0.000 1.214 17 Q HN 0.776 nan 8.270 nan 0.000 0.392 18 G N 2.306 111.125 108.800 0.032 0.000 2.176 18 G HA2 -0.270 3.691 3.960 0.000 0.000 0.253 18 G HA3 -0.270 3.691 3.960 0.000 0.000 0.253 18 G C 0.174 175.060 174.900 -0.024 0.000 0.979 18 G CA 0.583 45.674 45.100 -0.014 0.000 0.641 18 G HN 1.095 nan 8.290 nan 0.000 0.530 19 T N -1.701 112.879 114.554 0.043 0.000 2.945 19 T HA 0.700 5.051 4.350 0.000 0.000 0.286 19 T C -0.338 174.422 174.700 0.099 0.000 1.025 19 T CA -0.299 61.854 62.100 0.088 0.000 1.039 19 T CB 2.268 71.257 68.868 0.202 0.000 1.068 19 T HN 0.242 nan 8.240 nan 0.000 0.497 20 N N -0.395 118.363 118.700 0.096 0.000 2.265 20 N HA 0.643 5.383 4.740 0.000 0.000 0.300 20 N C -1.618 173.886 175.510 -0.010 0.000 1.148 20 N CA -0.740 52.360 53.050 0.082 0.000 0.772 20 N CB 2.346 40.906 38.487 0.121 0.000 1.434 20 N HN 0.617 nan 8.380 nan 0.000 0.481 21 V N 2.236 122.086 119.914 -0.106 0.000 2.628 21 V HA 0.615 4.736 4.120 0.000 0.000 0.306 21 V C -1.102 174.917 176.094 -0.125 0.000 1.045 21 V CA -0.564 61.546 62.300 -0.317 0.000 0.905 21 V CB 1.133 32.630 31.823 -0.543 0.000 0.997 21 V HN 0.550 nan 8.190 nan 0.000 0.436 22 I N 6.918 127.434 120.570 -0.090 0.000 2.466 22 I HA 0.524 4.694 4.170 0.000 0.000 0.289 22 I C -0.801 175.308 176.117 -0.012 0.000 1.026 22 I CA -0.368 60.937 61.300 0.008 0.000 1.078 22 I CB 1.884 39.943 38.000 0.097 0.000 1.249 22 I HN 0.403 nan 8.210 nan 0.000 0.429 23 I N 4.972 125.506 120.570 -0.060 0.000 2.465 23 I HA 0.772 4.942 4.170 0.000 0.000 0.291 23 I C 0.303 176.246 176.117 -0.290 0.000 1.014 23 I CA -0.308 60.911 61.300 -0.136 0.000 1.093 23 I CB 2.038 40.039 38.000 0.001 0.000 1.267 23 I HN 0.708 nan 8.210 nan 0.000 0.431 24 G N 4.150 112.408 108.800 -0.903 0.000 2.782 24 G HA2 0.537 4.497 3.960 0.000 0.000 0.304 24 G HA3 0.537 4.497 3.960 0.000 0.000 0.304 24 G C -2.061 172.413 174.900 -0.710 0.000 1.315 24 G CA -0.388 44.084 45.100 -1.047 0.000 0.791 24 G HN 0.498 nan 8.290 nan 0.000 0.519 25 Q N -0.923 118.683 119.800 -0.323 0.000 2.347 25 Q HA 0.683 5.023 4.340 0.000 0.000 0.271 25 Q C -0.522 175.698 176.000 0.368 0.000 1.064 25 Q CA -0.633 55.272 55.803 0.170 0.000 0.800 25 Q CB 2.153 30.990 28.738 0.164 0.000 1.304 25 Q HN 0.973 nan 8.270 nan 0.000 0.438 26 A N 2.241 125.353 122.820 0.487 0.000 3.434 26 A HA 0.836 5.156 4.320 0.000 0.000 0.247 26 A C -1.579 176.128 177.584 0.205 0.000 1.075 26 A CA -0.218 52.021 52.037 0.336 0.000 0.737 26 A CB 1.359 20.469 19.000 0.184 0.000 1.412 26 A HN 0.933 nan 8.150 nan 0.000 0.691 27 H N -2.244 116.718 119.070 -0.180 0.000 3.060 27 H HA 0.534 5.090 4.556 0.001 0.000 0.330 27 H C -0.982 174.313 175.328 -0.054 0.000 1.305 27 H CA -0.402 55.327 56.048 -0.531 0.000 1.209 27 H CB 0.295 29.904 29.762 -0.255 0.000 1.913 27 H HN 2.001 nan 8.280 nan 0.000 0.534 28 F N 1.361 121.196 119.950 -0.191 0.000 2.149 28 F HA -0.204 4.323 4.527 0.000 0.000 0.497 28 F C 0.475 176.239 175.800 -0.059 0.000 1.282 28 F CA 0.125 58.052 58.000 -0.121 0.000 1.585 28 F CB -0.607 38.142 39.000 -0.418 0.000 2.847 28 F HN 0.790 nan 8.300 nan 0.000 0.683 29 I N 3.862 124.199 120.570 -0.389 0.000 2.530 29 I HA -0.244 3.927 4.170 0.000 0.000 0.257 29 I C 2.224 177.981 176.117 -0.600 0.000 1.179 29 I CA 1.940 63.046 61.300 -0.323 0.000 1.440 29 I CB -0.264 37.597 38.000 -0.232 0.000 1.087 29 I HN 0.643 nan 8.210 nan 0.000 0.440 30 K N -0.014 119.771 120.400 -1.026 0.000 2.362 30 K HA -0.143 4.177 4.320 0.000 0.000 0.200 30 K C 1.740 178.053 176.600 -0.478 0.000 1.046 30 K CA 1.379 57.281 56.287 -0.642 0.000 0.952 30 K CB 0.003 32.169 32.500 -0.556 0.000 0.753 30 K HN 0.300 nan 8.250 nan 0.000 0.466 31 T N 0.385 114.562 114.554 -0.628 0.000 2.649 31 T HA -0.222 4.128 4.350 0.000 0.000 0.268 31 T C 1.656 176.032 174.700 -0.540 0.000 1.036 31 T CA 1.705 63.378 62.100 -0.712 0.000 1.157 31 T CB -0.396 67.677 68.868 -1.325 0.000 0.861 31 T HN 0.169 nan 8.240 nan 0.000 0.445 32 V N 1.162 120.803 119.914 -0.454 0.000 2.343 32 V HA -0.169 3.952 4.120 0.000 0.000 0.247 32 V C 2.363 178.390 176.094 -0.112 0.000 1.051 32 V CA 1.946 64.133 62.300 -0.189 0.000 1.036 32 V CB -0.405 31.396 31.823 -0.036 0.000 0.654 32 V HN 0.553 nan 8.190 nan 0.000 0.451 33 E N -0.597 119.514 120.200 -0.149 0.000 2.072 33 E HA -0.192 4.158 4.350 0.000 0.000 0.190 33 E C 1.933 178.507 176.600 -0.044 0.000 0.982 33 E CA 1.437 57.785 56.400 -0.086 0.000 0.803 33 E CB -0.217 29.409 29.700 -0.123 0.000 0.755 33 E HN 0.634 nan 8.360 nan 0.000 0.453 34 D N 0.926 121.247 120.400 -0.132 0.000 2.144 34 D HA -0.101 4.539 4.640 0.000 0.000 0.200 34 D C 2.103 178.315 176.300 -0.147 0.000 0.978 34 D CA 0.717 54.641 54.000 -0.127 0.000 0.833 34 D CB -0.125 40.578 40.800 -0.162 0.000 0.961 34 D HN 0.140 nan 8.370 nan 0.000 0.470 35 L N -0.280 120.822 121.223 -0.202 0.000 2.093 35 L HA -0.166 4.174 4.340 0.000 0.000 0.208 35 L C 2.428 179.188 176.870 -0.184 0.000 1.085 35 L CA 0.799 55.498 54.840 -0.235 0.000 0.755 35 L CB -0.503 41.363 42.059 -0.321 0.000 0.904 35 L HN 0.055 nan 8.230 nan 0.000 0.435 36 Y N 1.369 121.559 120.300 -0.183 0.000 2.081 36 Y HA -0.332 4.219 4.550 0.000 0.000 0.280 36 Y C 2.490 178.258 175.900 -0.221 0.000 1.163 36 Y CA 2.031 60.035 58.100 -0.160 0.000 1.135 36 Y CB -0.134 38.330 38.460 0.006 0.000 0.970 36 Y HN 0.182 nan 8.280 nan 0.000 0.498 37 E N -0.000 120.197 120.200 -0.004 0.000 2.077 37 E HA -0.204 4.146 4.350 0.000 0.000 0.193 37 E C 2.389 178.868 176.600 -0.201 0.000 0.989 37 E CA 0.886 57.240 56.400 -0.077 0.000 0.800 37 E CB -0.368 29.346 29.700 0.023 0.000 0.746 37 E HN 0.609 nan 8.360 nan 0.000 0.452 38 A N 1.142 123.840 122.820 -0.203 0.000 1.940 38 A HA -0.170 4.150 4.320 0.000 0.000 0.219 38 A C 2.171 179.595 177.584 -0.265 0.000 1.176 38 A CA 1.141 53.059 52.037 -0.198 0.000 0.631 38 A CB -0.534 18.358 19.000 -0.180 0.000 0.814 38 A HN 0.111 nan 8.150 nan 0.000 0.446 39 L N -1.394 119.574 121.223 -0.425 0.000 2.023 39 L HA -0.068 4.272 4.340 0.000 0.000 0.205 39 L C 2.455 179.019 176.870 -0.510 0.000 1.073 39 L CA 1.028 55.542 54.840 -0.544 0.000 0.745 39 L CB -0.581 40.905 42.059 -0.955 0.000 0.900 39 L HN 0.261 nan 8.230 nan 0.000 0.435 40 V N -0.003 119.533 119.914 -0.630 0.000 2.759 40 V HA -0.190 3.930 4.120 0.000 0.000 0.256 40 V C 2.373 178.354 176.094 -0.188 0.000 1.080 40 V CA 2.172 64.251 62.300 -0.369 0.000 1.101 40 V CB -0.361 31.197 31.823 -0.442 0.000 0.698 40 V HN 0.729 nan 8.190 nan 0.000 0.477 41 T N -4.594 109.852 114.554 -0.180 0.000 3.107 41 T HA 0.093 4.443 4.350 0.000 0.000 0.249 41 T C 1.672 176.321 174.700 -0.085 0.000 1.096 41 T CA 0.904 62.944 62.100 -0.100 0.000 1.012 41 T CB 0.395 69.216 68.868 -0.078 0.000 0.977 41 T HN 0.350 nan 8.240 nan 0.000 0.527 42 S N 0.382 116.018 115.700 -0.106 0.000 2.427 42 S HA 0.338 4.808 4.470 0.000 0.000 0.224 42 S C 0.421 174.994 174.600 -0.044 0.000 1.047 42 S CA -0.053 58.103 58.200 -0.073 0.000 0.953 42 S CB 0.289 63.437 63.200 -0.087 0.000 0.824 42 S HN 0.405 nan 8.310 nan 0.000 0.502 43 V N 2.364 122.250 119.914 -0.046 0.000 2.569 43 V HA 0.286 4.406 4.120 0.000 0.000 0.301 43 V C -2.115 173.975 176.094 -0.008 0.000 1.044 43 V CA -1.440 60.852 62.300 -0.014 0.000 0.874 43 V CB 1.847 33.668 31.823 -0.004 0.000 1.002 43 V HN 0.055 nan 8.190 nan 0.000 0.424 44 P HA -0.074 nan 4.420 nan 0.000 0.215 44 P C 1.369 178.681 177.300 0.019 0.000 1.153 44 P CA 1.405 64.510 63.100 0.009 0.000 0.853 44 P CB 0.302 32.009 31.700 0.011 0.000 0.788 45 G N -0.785 108.026 108.800 0.018 0.000 3.233 45 G HA2 0.083 4.043 3.960 0.000 0.000 0.227 45 G HA3 0.083 4.043 3.960 0.000 0.000 0.227 45 G C 0.177 175.096 174.900 0.032 0.000 1.175 45 G CA -0.116 44.995 45.100 0.020 0.000 0.781 45 G HN 0.277 nan 8.290 nan 0.000 0.542 46 V N 0.890 120.837 119.914 0.055 0.000 2.740 46 V HA 0.324 4.444 4.120 0.000 0.000 0.303 46 V C -0.548 175.650 176.094 0.174 0.000 1.054 46 V CA -0.135 62.223 62.300 0.097 0.000 1.106 46 V CB 1.057 32.934 31.823 0.090 0.000 0.957 46 V HN 0.035 nan 8.190 nan 0.000 0.486 47 K N 7.212 127.698 120.400 0.143 0.000 2.292 47 K HA 0.584 4.905 4.320 0.000 0.000 0.257 47 K C -0.864 175.838 176.600 0.170 0.000 0.940 47 K CA -0.142 56.186 56.287 0.069 0.000 0.811 47 K CB 1.798 34.294 32.500 -0.007 0.000 1.120 47 K HN 0.688 nan 8.250 nan 0.000 0.428 48 F N -2.016 117.947 119.950 0.022 0.000 2.693 48 F HA 0.720 5.247 4.527 0.000 0.000 0.309 48 F C -0.480 175.375 175.800 0.091 0.000 1.129 48 F CA -1.295 56.739 58.000 0.057 0.000 0.948 48 F CB 1.477 40.495 39.000 0.030 0.000 1.315 48 F HN 0.405 nan 8.300 nan 0.000 0.447 49 G N 2.095 111.071 108.800 0.293 0.000 2.566 49 G HA2 0.642 4.603 3.960 0.000 0.000 0.311 49 G HA3 0.642 4.603 3.960 0.000 0.000 0.311 49 G C -2.170 172.978 174.900 0.414 0.000 1.322 49 G CA -0.898 44.362 45.100 0.266 0.000 0.969 49 G HN 0.907 nan 8.290 nan 0.000 0.490 50 I N 1.438 122.259 120.570 0.418 0.000 2.498 50 I HA 0.795 4.965 4.170 0.000 0.000 0.290 50 I C -0.834 175.492 176.117 0.348 0.000 1.032 50 I CA -0.905 60.615 61.300 0.368 0.000 1.073 50 I CB 1.743 39.927 38.000 0.306 0.000 1.251 50 I HN 0.663 nan 8.210 nan 0.000 0.426 51 A N 6.905 129.936 122.820 0.353 0.000 2.435 51 A HA 0.828 5.148 4.320 0.000 0.000 0.304 51 A C -1.973 175.868 177.584 0.428 0.000 1.064 51 A CA -0.476 51.774 52.037 0.355 0.000 0.727 51 A CB 1.632 20.795 19.000 0.272 0.000 1.284 51 A HN 0.634 nan 8.150 nan 0.000 0.415 52 F N 1.530 121.612 119.950 0.220 0.000 2.574 52 F HA 0.518 5.045 4.527 0.000 0.000 0.313 52 F C -0.863 175.052 175.800 0.193 0.000 1.130 52 F CA -1.081 57.055 58.000 0.226 0.000 0.936 52 F CB 1.495 40.593 39.000 0.164 0.000 1.219 52 F HN 0.534 nan 8.300 nan 0.000 0.445 53 C N 5.689 124.736 119.300 -0.421 0.000 2.218 53 C HA 0.211 4.671 4.460 0.000 0.000 0.353 53 C C 0.531 175.051 174.990 -0.783 0.000 1.070 53 C CA -0.543 58.222 59.018 -0.421 0.000 1.497 53 C CB -1.533 26.105 27.740 -0.171 0.000 1.951 53 C HN 0.794 nan 8.230 nan 0.000 0.493 54 E N 1.724 121.552 120.200 -0.620 0.000 2.480 54 E HA 0.138 4.489 4.350 0.000 0.000 0.258 54 E C 0.785 177.274 176.600 -0.185 0.000 0.984 54 E CA 0.064 56.293 56.400 -0.285 0.000 0.930 54 E CB 0.557 30.232 29.700 -0.042 0.000 0.936 54 E HN 0.813 nan 8.360 nan 0.000 0.466 55 A N 3.695 126.399 122.820 -0.193 0.000 2.348 55 A HA 0.136 4.456 4.320 0.000 0.000 0.224 55 A C 0.360 177.856 177.584 -0.145 0.000 1.227 55 A CA 0.540 52.408 52.037 -0.282 0.000 0.885 55 A CB 0.216 18.808 19.000 -0.680 0.000 0.933 55 A HN 0.581 nan 8.150 nan 0.000 0.506 56 S N -3.321 112.351 115.700 -0.047 0.000 2.880 56 S HA 0.736 5.206 4.470 0.000 0.000 0.308 56 S C 0.807 175.424 174.600 0.028 0.000 1.195 56 S CA 0.297 58.498 58.200 0.001 0.000 0.866 56 S CB 0.478 63.700 63.200 0.037 0.000 1.254 56 S HN 1.965 nan 8.310 nan 0.000 0.571 57 G N 1.648 110.471 108.800 0.039 0.000 2.596 57 G HA2 -0.315 3.645 3.960 0.000 0.000 0.295 57 G HA3 -0.315 3.645 3.960 0.000 0.000 0.295 57 G C 0.372 175.286 174.900 0.023 0.000 1.240 57 G CA 0.616 45.740 45.100 0.040 0.000 0.985 57 G HN 0.922 nan 8.290 nan 0.000 0.555 58 K N 1.069 121.483 120.400 0.023 0.000 2.504 58 K HA 0.144 4.464 4.320 0.000 0.000 0.195 58 K C 1.137 177.740 176.600 0.006 0.000 1.036 58 K CA 0.655 56.950 56.287 0.014 0.000 0.984 58 K CB -0.019 32.491 32.500 0.016 0.000 0.788 58 K HN 0.509 nan 8.250 nan 0.000 0.488 59 R N 0.703 121.203 120.500 -0.000 0.000 3.422 59 R HA -0.166 4.174 4.340 0.000 0.000 0.267 59 R C -0.835 175.454 176.300 -0.019 0.000 1.074 59 R CA 0.208 56.294 56.100 -0.023 0.000 0.718 59 R CB -2.212 28.072 30.300 -0.028 0.000 1.157 59 R HN 0.173 nan 8.270 nan 0.000 0.440 60 L N -0.082 121.138 121.223 -0.004 0.000 2.360 60 L HA 0.399 4.740 4.340 0.000 0.000 0.271 60 L C 0.868 177.749 176.870 0.019 0.000 1.057 60 L CA -1.113 53.737 54.840 0.017 0.000 0.803 60 L CB 1.404 43.485 42.059 0.036 0.000 1.207 60 L HN -0.181 nan 8.230 nan 0.000 0.445 61 V N 3.579 123.525 119.914 0.053 0.000 2.421 61 V HA 0.131 4.251 4.120 0.000 0.000 0.271 61 V C 0.374 176.589 176.094 0.202 0.000 1.031 61 V CA -0.376 61.985 62.300 0.101 0.000 1.032 61 V CB -0.065 31.821 31.823 0.104 0.000 1.009 61 V HN 0.585 nan 8.190 nan 0.000 0.477 62 R N 4.360 124.980 120.500 0.201 0.000 2.428 62 R HA 0.597 4.937 4.340 0.000 0.000 0.294 62 R C -0.393 176.056 176.300 0.247 0.000 1.000 62 R CA -0.515 55.688 56.100 0.172 0.000 0.960 62 R CB 1.437 31.855 30.300 0.196 0.000 1.076 62 R HN 1.058 nan 8.270 nan 0.000 0.475 63 H N -1.677 117.463 119.070 0.118 0.000 3.046 63 H HA 0.573 5.130 4.556 0.000 0.000 0.363 63 H C -1.039 174.351 175.328 0.104 0.000 1.203 63 H CA -0.923 55.203 56.048 0.129 0.000 1.169 63 H CB 1.812 31.643 29.762 0.114 0.000 1.851 63 H HN 0.291 nan 8.280 nan 0.000 0.546 64 E N 0.912 121.267 120.200 0.258 0.000 2.393 64 E HA 0.807 5.158 4.350 0.000 0.000 0.273 64 E C -1.122 175.675 176.600 0.328 0.000 0.918 64 E CA -0.938 55.608 56.400 0.243 0.000 0.773 64 E CB 2.898 32.752 29.700 0.257 0.000 1.275 64 E HN 0.938 nan 8.360 nan 0.000 0.451 65 A N 1.409 124.343 122.820 0.189 0.000 2.583 65 A HA 0.422 4.743 4.320 0.000 0.000 0.292 65 A C -0.911 176.499 177.584 -0.290 0.000 1.045 65 A CA -0.681 51.271 52.037 -0.142 0.000 0.672 65 A CB 0.835 19.799 19.000 -0.060 0.000 1.283 65 A HN 0.633 nan 8.150 nan 0.000 0.419 66 N N 0.570 118.872 118.700 -0.662 0.000 2.235 66 N HA 0.197 4.938 4.740 0.000 0.000 0.231 66 N C -0.852 174.502 175.510 -0.260 0.000 1.177 66 N CA 0.212 53.044 53.050 -0.364 0.000 0.874 66 N CB 1.081 39.360 38.487 -0.348 0.000 1.097 66 N HN 0.548 nan 8.380 nan 0.000 0.518 67 D N 0.359 120.611 120.400 -0.248 0.000 2.763 67 D HA 0.113 4.753 4.640 0.000 0.000 0.235 67 D C 0.029 176.266 176.300 -0.105 0.000 1.334 67 D CA -0.137 53.775 54.000 -0.146 0.000 0.950 67 D CB 1.793 42.512 40.800 -0.135 0.000 1.433 67 D HN -0.162 nan 8.370 nan 0.000 0.580 68 E N 2.511 122.665 120.200 -0.076 0.000 2.106 68 E HA -0.172 4.178 4.350 0.000 0.000 0.192 68 E C 1.547 178.104 176.600 -0.072 0.000 0.984 68 E CA 1.131 57.494 56.400 -0.062 0.000 0.806 68 E CB 0.199 29.871 29.700 -0.047 0.000 0.750 68 E HN 0.737 nan 8.360 nan 0.000 0.458 69 E N 1.139 121.294 120.200 -0.074 0.000 2.058 69 E HA -0.163 4.187 4.350 0.000 0.000 0.194 69 E C 2.259 178.785 176.600 -0.123 0.000 0.997 69 E CA 1.150 57.496 56.400 -0.091 0.000 0.801 69 E CB -0.670 28.981 29.700 -0.081 0.000 0.746 69 E HN 0.180 nan 8.360 nan 0.000 0.450 70 L N 0.347 121.511 121.223 -0.099 0.000 2.093 70 L HA -0.034 4.306 4.340 0.000 0.000 0.208 70 L C 2.986 179.826 176.870 -0.050 0.000 1.085 70 L CA 1.136 55.924 54.840 -0.088 0.000 0.755 70 L CB -0.531 41.534 42.059 0.010 0.000 0.904 70 L HN 0.150 nan 8.230 nan 0.000 0.435 71 R N 0.776 121.252 120.500 -0.040 0.000 2.080 71 R HA -0.184 4.156 4.340 0.000 0.000 0.236 71 R C 2.062 178.320 176.300 -0.070 0.000 1.137 71 R CA 1.970 58.061 56.100 -0.015 0.000 0.943 71 R CB -0.160 30.126 30.300 -0.024 0.000 0.846 71 R HN 0.403 nan 8.270 nan 0.000 0.431 72 N N 0.748 119.383 118.700 -0.107 0.000 2.244 72 N HA -0.137 4.603 4.740 0.000 0.000 0.183 72 N C 1.919 177.351 175.510 -0.130 0.000 1.016 72 N CA 0.972 53.950 53.050 -0.121 0.000 0.866 72 N CB -0.222 38.200 38.487 -0.108 0.000 0.980 72 N HN 0.266 nan 8.380 nan 0.000 0.430 73 L N 0.699 121.791 121.223 -0.218 0.000 2.017 73 L HA -0.127 4.213 4.340 0.000 0.000 0.208 73 L C 2.436 179.224 176.870 -0.136 0.000 1.073 73 L CA 1.249 55.861 54.840 -0.379 0.000 0.745 73 L CB -0.486 40.978 42.059 -0.991 0.000 0.894 73 L HN 0.111 nan 8.230 nan 0.000 0.432 74 A N 0.260 123.096 122.820 0.028 0.000 1.877 74 A HA -0.193 4.127 4.320 0.000 0.000 0.216 74 A C 2.195 179.878 177.584 0.165 0.000 1.186 74 A CA 1.678 53.885 52.037 0.283 0.000 0.620 74 A CB -0.721 18.469 19.000 0.316 0.000 0.822 74 A HN 0.359 nan 8.150 nan 0.000 0.443 75 I N -0.107 120.497 120.570 0.057 0.000 2.226 75 I HA -0.229 3.941 4.170 0.000 0.000 0.245 75 I C 1.811 177.943 176.117 0.024 0.000 1.100 75 I CA 1.464 62.775 61.300 0.017 0.000 1.374 75 I CB -0.519 37.412 38.000 -0.115 0.000 1.057 75 I HN 0.237 nan 8.210 nan 0.000 0.413 76 D N 0.711 121.113 120.400 0.004 0.000 2.144 76 D HA -0.170 4.470 4.640 0.000 0.000 0.199 76 D C 2.011 178.338 176.300 0.046 0.000 0.984 76 D CA 1.139 55.144 54.000 0.008 0.000 0.834 76 D CB -0.244 40.546 40.800 -0.017 0.000 0.955 76 D HN 0.177 nan 8.370 nan 0.000 0.465 77 L N 0.327 121.607 121.223 0.095 0.000 2.109 77 L HA -0.072 4.268 4.340 0.000 0.000 0.207 77 L C 2.173 179.097 176.870 0.089 0.000 1.086 77 L CA 1.244 56.154 54.840 0.117 0.000 0.760 77 L CB -0.457 41.729 42.059 0.212 0.000 0.910 77 L HN 0.040 nan 8.230 nan 0.000 0.437 78 C N -0.245 119.116 119.300 0.101 0.000 2.413 78 C HA -0.186 4.274 4.460 0.000 0.000 0.276 78 C C 2.700 177.716 174.990 0.043 0.000 1.248 78 C CA 1.055 60.122 59.018 0.081 0.000 1.742 78 C CB -0.821 26.981 27.740 0.104 0.000 2.017 78 C HN 0.502 nan 8.230 nan 0.000 0.481 79 K N 0.508 120.929 120.400 0.036 0.000 2.097 79 K HA -0.140 4.181 4.320 0.000 0.000 0.206 79 K C 2.124 178.731 176.600 0.012 0.000 1.049 79 K CA 1.283 57.581 56.287 0.017 0.000 0.933 79 K CB -0.103 32.404 32.500 0.011 0.000 0.717 79 K HN 0.533 nan 8.250 nan 0.000 0.442 80 K N 0.477 120.888 120.400 0.019 0.000 2.076 80 K HA 0.002 4.323 4.320 0.000 0.000 0.204 80 K C 2.126 178.729 176.600 0.006 0.000 1.051 80 K CA 0.925 57.220 56.287 0.013 0.000 0.949 80 K CB -0.003 32.509 32.500 0.020 0.000 0.726 80 K HN 0.085 nan 8.250 nan 0.000 0.443 81 I N 1.070 121.645 120.570 0.009 0.000 2.202 81 I HA -0.177 3.993 4.170 0.000 0.000 0.242 81 I C 0.873 176.982 176.117 -0.013 0.000 1.091 81 I CA 0.710 62.005 61.300 -0.008 0.000 1.368 81 I CB -0.300 37.695 38.000 -0.009 0.000 1.058 81 I HN 0.170 nan 8.210 nan 0.000 0.410 82 A N 1.089 123.906 122.820 -0.005 0.000 2.687 82 A HA -0.064 4.256 4.320 0.000 0.000 0.299 82 A C 0.356 177.926 177.584 -0.023 0.000 1.497 82 A CA 0.645 52.674 52.037 -0.013 0.000 0.751 82 A CB -1.984 17.007 19.000 -0.015 0.000 1.048 82 A HN 0.583 nan 8.150 nan 0.000 0.464 83 A N 0.104 122.913 122.820 -0.018 0.000 2.330 83 A HA 0.768 5.088 4.320 0.000 0.000 0.313 83 A C 0.755 178.332 177.584 -0.012 0.000 1.124 83 A CA 0.269 52.297 52.037 -0.016 0.000 0.774 83 A CB 0.717 19.711 19.000 -0.011 0.000 1.198 83 A HN 2.178 nan 8.150 nan 0.000 0.465 84 G N 0.648 109.423 108.800 -0.042 0.000 2.225 84 G HA2 0.345 4.305 3.960 0.000 0.000 0.245 84 G HA3 0.345 4.305 3.960 0.000 0.000 0.245 84 G C 0.438 175.357 174.900 0.032 0.000 1.249 84 G CA 1.147 46.185 45.100 -0.103 0.000 0.919 84 G HN 1.282 nan 8.290 nan 0.000 0.486 85 H N -1.378 117.665 119.070 -0.045 0.000 3.642 85 H HA -0.214 4.342 4.556 0.000 0.000 0.185 85 H C 0.694 176.195 175.328 0.288 0.000 0.992 85 H CA 0.144 56.266 56.048 0.123 0.000 1.216 85 H CB -1.345 28.577 29.762 0.267 0.000 1.055 85 H HN 0.446 nan 8.280 nan 0.000 0.351 86 V N 2.108 122.189 119.914 0.279 0.000 2.740 86 V HA 0.145 4.265 4.120 0.000 0.000 0.303 86 V C 0.443 176.767 176.094 0.383 0.000 1.054 86 V CA 0.933 63.394 62.300 0.268 0.000 1.106 86 V CB 0.195 32.107 31.823 0.147 0.000 0.957 86 V HN 0.302 nan 8.190 nan 0.000 0.486 87 F N 3.190 123.342 119.950 0.336 0.000 2.561 87 F HA 0.914 5.441 4.527 0.000 0.000 0.321 87 F C -0.826 175.105 175.800 0.219 0.000 1.065 87 F CA -1.145 57.045 58.000 0.316 0.000 0.934 87 F CB 1.769 40.963 39.000 0.322 0.000 1.215 87 F HN 0.164 nan 8.300 nan 0.000 0.471 88 V N 3.771 123.934 119.914 0.415 0.000 2.638 88 V HA 0.502 4.622 4.120 0.000 0.000 0.306 88 V C -0.498 175.799 176.094 0.338 0.000 1.052 88 V CA -0.728 61.733 62.300 0.269 0.000 0.885 88 V CB 1.846 33.800 31.823 0.219 0.000 0.999 88 V HN 0.766 nan 8.190 nan 0.000 0.424 89 I N 4.543 125.257 120.570 0.239 0.000 2.466 89 I HA 0.490 4.660 4.170 0.000 0.000 0.289 89 I C -1.347 174.828 176.117 0.096 0.000 1.026 89 I CA -0.547 60.892 61.300 0.233 0.000 1.078 89 I CB 1.895 40.023 38.000 0.213 0.000 1.249 89 I HN 0.497 nan 8.210 nan 0.000 0.429 90 Y N 6.613 127.015 120.300 0.169 0.000 2.377 90 Y HA 0.667 5.217 4.550 0.000 0.000 0.339 90 Y C 0.129 176.115 175.900 0.144 0.000 1.011 90 Y CA -0.795 57.383 58.100 0.130 0.000 1.093 90 Y CB 1.781 40.299 38.460 0.097 0.000 1.201 90 Y HN 0.352 nan 8.280 nan 0.000 0.455 91 I N 0.485 121.195 120.570 0.234 0.000 2.647 91 I HA 0.774 4.944 4.170 0.000 0.000 0.295 91 I C -1.083 175.085 176.117 0.085 0.000 1.078 91 I CA -1.168 60.232 61.300 0.168 0.000 1.048 91 I CB 2.561 40.625 38.000 0.107 0.000 1.239 91 I HN 0.484 nan 8.210 nan 0.000 0.421 92 R N 2.965 123.495 120.500 0.050 0.000 2.854 92 R HA 0.511 4.851 4.340 0.000 0.000 0.271 92 R C -0.337 175.922 176.300 -0.069 0.000 0.996 92 R CA -0.928 55.151 56.100 -0.035 0.000 0.961 92 R CB 1.236 31.525 30.300 -0.018 0.000 1.182 92 R HN 0.844 nan 8.270 nan 0.000 0.479 93 N N -1.279 117.330 118.700 -0.151 0.000 2.800 93 N HA -0.209 4.531 4.740 0.000 0.000 0.250 93 N C -1.302 174.118 175.510 -0.151 0.000 1.078 93 N CA 1.458 54.424 53.050 -0.140 0.000 0.804 93 N CB -0.934 37.519 38.487 -0.056 0.000 1.135 93 N HN 0.712 nan 8.380 nan 0.000 0.565 94 A N -1.337 121.341 122.820 -0.236 0.000 2.605 94 A HA 0.650 4.970 4.320 0.000 0.000 0.294 94 A C -1.462 175.969 177.584 -0.255 0.000 1.062 94 A CA -0.862 51.068 52.037 -0.179 0.000 0.682 94 A CB 0.800 19.779 19.000 -0.035 0.000 1.278 94 A HN 0.150 nan 8.150 nan 0.000 0.410 95 W N 1.082 122.415 121.300 0.055 0.000 2.448 95 W HA 0.533 5.193 4.660 0.000 0.000 0.339 95 W C -1.866 174.668 176.519 0.026 0.000 1.124 95 W CA -1.803 55.574 57.345 0.054 0.000 1.262 95 W CB 0.898 30.399 29.460 0.069 0.000 1.251 95 W HN 0.516 nan 8.180 nan 0.000 0.597 96 P HA -0.258 nan 4.420 nan 0.000 0.216 96 P C 1.397 178.767 177.300 0.116 0.000 1.150 96 P CA 1.917 65.116 63.100 0.164 0.000 0.843 96 P CB -0.099 31.686 31.700 0.141 0.000 0.787 97 I N -4.016 116.623 120.570 0.115 0.000 2.614 97 I HA -0.134 4.036 4.170 0.000 0.000 0.258 97 I C 1.329 177.455 176.117 0.015 0.000 1.189 97 I CA 1.515 62.825 61.300 0.016 0.000 1.462 97 I CB -0.822 37.125 38.000 -0.089 0.000 1.092 97 I HN -0.148 nan 8.210 nan 0.000 0.442 98 N N 1.539 120.287 118.700 0.080 0.000 2.396 98 N HA -0.058 4.682 4.740 0.000 0.000 0.180 98 N C 1.736 177.255 175.510 0.014 0.000 1.028 98 N CA 1.836 54.919 53.050 0.055 0.000 0.893 98 N CB 0.266 38.814 38.487 0.101 0.000 0.967 98 N HN 0.630 nan 8.380 nan 0.000 0.440 99 V N -3.456 116.466 119.914 0.014 0.000 3.548 99 V HA 0.274 4.394 4.120 0.000 0.000 0.279 99 V C 1.794 177.876 176.094 -0.019 0.000 1.446 99 V CA 0.010 62.297 62.300 -0.021 0.000 1.023 99 V CB -0.336 31.463 31.823 -0.040 0.000 0.820 99 V HN -0.061 nan 8.190 nan 0.000 0.438 100 L N 0.977 122.201 121.223 0.001 0.000 2.083 100 L HA -0.050 4.290 4.340 0.000 0.000 0.209 100 L C 2.541 179.405 176.870 -0.009 0.000 1.083 100 L CA 1.952 56.795 54.840 0.006 0.000 0.752 100 L CB -0.543 41.525 42.059 0.015 0.000 0.899 100 L HN 0.370 nan 8.230 nan 0.000 0.433 101 N N -0.024 118.665 118.700 -0.019 0.000 2.244 101 N HA -0.107 4.633 4.740 0.000 0.000 0.183 101 N C 1.823 177.314 175.510 -0.032 0.000 1.016 101 N CA 1.293 54.329 53.050 -0.024 0.000 0.866 101 N CB -0.249 38.222 38.487 -0.026 0.000 0.980 101 N HN 0.292 nan 8.380 nan 0.000 0.430 102 A N 0.953 123.748 122.820 -0.042 0.000 1.902 102 A HA -0.071 4.249 4.320 0.000 0.000 0.217 102 A C 2.274 179.817 177.584 -0.068 0.000 1.181 102 A CA 0.939 52.941 52.037 -0.058 0.000 0.623 102 A CB -0.633 18.324 19.000 -0.073 0.000 0.818 102 A HN 0.216 nan 8.150 nan 0.000 0.443 103 I N -0.527 120.006 120.570 -0.063 0.000 2.202 103 I HA -0.270 3.901 4.170 0.000 0.000 0.242 103 I C 2.400 178.490 176.117 -0.045 0.000 1.091 103 I CA 1.606 62.862 61.300 -0.072 0.000 1.368 103 I CB -0.306 37.676 38.000 -0.029 0.000 1.058 103 I HN 0.269 nan 8.210 nan 0.000 0.410 104 K N 0.648 121.038 120.400 -0.016 0.000 2.160 104 K HA -0.181 4.140 4.320 0.000 0.000 0.206 104 K C 1.427 178.016 176.600 -0.019 0.000 1.047 104 K CA 1.387 57.669 56.287 -0.008 0.000 0.930 104 K CB -0.255 32.240 32.500 -0.008 0.000 0.720 104 K HN 0.326 nan 8.250 nan 0.000 0.450 105 N N 0.455 119.136 118.700 -0.032 0.000 2.336 105 N HA 0.002 4.742 4.740 0.000 0.000 0.189 105 N C -0.387 175.098 175.510 -0.043 0.000 1.113 105 N CA 0.179 53.209 53.050 -0.032 0.000 0.858 105 N CB 0.383 38.852 38.487 -0.032 0.000 0.970 105 N HN -0.105 nan 8.380 nan 0.000 0.471 106 V N 3.100 122.975 119.914 -0.064 0.000 2.485 106 V HA 0.024 4.144 4.120 0.000 0.000 0.287 106 V C -1.181 174.881 176.094 -0.053 0.000 1.022 106 V CA -0.720 61.529 62.300 -0.084 0.000 1.067 106 V CB 1.255 32.990 31.823 -0.147 0.000 0.967 106 V HN 0.018 nan 8.190 nan 0.000 0.479 107 P HA -0.106 nan 4.420 nan 0.000 0.219 107 P C 1.188 178.523 177.300 0.058 0.000 1.146 107 P CA 0.849 63.955 63.100 0.010 0.000 0.808 107 P CB 0.353 32.059 31.700 0.010 0.000 0.779 108 E N -1.194 118.998 120.200 -0.014 0.000 2.274 108 E HA -0.020 4.330 4.350 0.000 0.000 0.194 108 E C 0.380 177.042 176.600 0.104 0.000 0.996 108 E CA 0.284 56.666 56.400 -0.029 0.000 0.840 108 E CB -0.341 29.199 29.700 -0.267 0.000 0.772 108 E HN 0.032 nan 8.360 nan 0.000 0.491 109 V N 1.709 121.635 119.914 0.021 0.000 2.508 109 V HA -0.015 4.105 4.120 0.000 0.000 0.281 109 V C 1.259 177.411 176.094 0.097 0.000 1.041 109 V CA 0.161 62.501 62.300 0.068 0.000 1.016 109 V CB 1.371 33.197 31.823 0.005 0.000 0.984 109 V HN 0.164 nan 8.190 nan 0.000 0.478 110 V N 3.096 123.080 119.914 0.117 0.000 3.212 110 V HA 0.430 4.550 4.120 0.000 0.000 0.244 110 V C 0.581 176.665 176.094 -0.016 0.000 1.151 110 V CA 0.375 62.701 62.300 0.044 0.000 1.119 110 V CB -0.064 31.782 31.823 0.039 0.000 0.838 110 V HN 0.903 nan 8.190 nan 0.000 0.470 111 R N -0.020 120.442 120.500 -0.064 0.000 2.692 111 R HA 0.646 4.987 4.340 0.000 0.000 0.269 111 R C -1.891 174.206 176.300 -0.338 0.000 1.030 111 R CA -0.925 55.047 56.100 -0.214 0.000 0.882 111 R CB 1.619 31.720 30.300 -0.333 0.000 1.250 111 R HN 0.230 nan 8.270 nan 0.000 0.465 112 I N 1.858 122.229 120.570 -0.331 0.000 2.433 112 I HA 0.329 4.499 4.170 0.000 0.000 0.292 112 I C 0.018 175.919 176.117 -0.361 0.000 1.001 112 I CA -0.802 60.303 61.300 -0.326 0.000 1.119 112 I CB 1.593 39.545 38.000 -0.081 0.000 1.289 112 I HN 0.552 nan 8.210 nan 0.000 0.438 113 F N 3.824 123.727 119.950 -0.080 0.000 2.446 113 F HA 0.413 4.941 4.527 0.000 0.000 0.292 113 F C 1.130 176.903 175.800 -0.045 0.000 1.096 113 F CA -0.023 57.942 58.000 -0.059 0.000 1.438 113 F CB 0.128 39.083 39.000 -0.076 0.000 1.107 113 F HN 0.482 nan 8.300 nan 0.000 0.546 114 A N -0.381 122.511 122.820 0.121 0.000 2.566 114 A HA 0.820 5.140 4.320 0.000 0.000 0.297 114 A C -1.512 176.094 177.584 0.037 0.000 1.059 114 A CA -0.245 51.833 52.037 0.068 0.000 0.691 114 A CB 0.703 19.739 19.000 0.059 0.000 1.282 114 A HN 0.192 nan 8.150 nan 0.000 0.401 115 A N 1.085 123.928 122.820 0.037 0.000 2.411 115 A HA 0.894 5.214 4.320 0.000 0.000 0.285 115 A C -0.451 177.166 177.584 0.055 0.000 1.129 115 A CA 0.111 52.173 52.037 0.043 0.000 0.736 115 A CB 1.246 20.277 19.000 0.051 0.000 1.186 115 A HN 1.944 nan 8.150 nan 0.000 0.445 116 T N 0.326 114.913 114.554 0.055 0.000 2.827 116 T HA 0.559 4.909 4.350 0.000 0.000 0.328 116 T C -0.208 174.541 174.700 0.081 0.000 1.598 116 T CA 0.572 62.715 62.100 0.072 0.000 1.043 116 T CB 1.319 70.218 68.868 0.052 0.000 1.447 116 T HN 1.640 nan 8.240 nan 0.000 0.491 117 A N 2.334 125.221 122.820 0.112 0.000 2.545 117 A HA 0.425 4.745 4.320 0.000 0.000 0.263 117 A C 0.524 178.170 177.584 0.104 0.000 1.202 117 A CA -0.239 51.870 52.037 0.119 0.000 0.959 117 A CB -0.040 19.062 19.000 0.169 0.000 1.124 117 A HN 0.637 nan 8.150 nan 0.000 0.543 118 N N 1.568 120.322 118.700 0.090 0.000 2.444 118 N HA 0.287 5.028 4.740 0.000 0.000 0.255 118 N C -2.827 172.732 175.510 0.082 0.000 1.255 118 N CA -1.389 51.714 53.050 0.089 0.000 0.933 118 N CB -0.149 38.388 38.487 0.085 0.000 1.143 118 N HN 0.016 nan 8.380 nan 0.000 0.453 119 P HA -0.010 nan 4.420 nan 0.000 0.261 119 P C -0.614 176.709 177.300 0.037 0.000 1.173 119 P CA 0.275 63.425 63.100 0.082 0.000 0.760 119 P CB 0.347 32.129 31.700 0.137 0.000 0.783 120 L N 3.875 125.113 121.223 0.024 0.000 2.493 120 L HA 0.504 4.845 4.340 0.000 0.000 0.265 120 L C -1.220 175.646 176.870 -0.006 0.000 0.954 120 L CA -0.504 54.338 54.840 0.003 0.000 0.844 120 L CB 1.829 43.896 42.059 0.014 0.000 1.302 120 L HN 0.096 nan 8.230 nan 0.000 0.405 121 K N 3.878 124.262 120.400 -0.027 0.000 2.259 121 K HA 0.736 5.057 4.320 0.000 0.000 0.249 121 K C -1.346 175.227 176.600 -0.044 0.000 0.942 121 K CA -0.740 55.528 56.287 -0.031 0.000 0.816 121 K CB 2.595 35.071 32.500 -0.041 0.000 1.155 121 K HN 0.404 nan 8.250 nan 0.000 0.428 122 V N 3.362 123.247 119.914 -0.049 0.000 2.459 122 V HA 0.434 4.554 4.120 0.000 0.000 0.295 122 V C 0.132 176.182 176.094 -0.074 0.000 1.029 122 V CA -0.879 61.370 62.300 -0.086 0.000 0.874 122 V CB 1.441 33.205 31.823 -0.099 0.000 0.985 122 V HN 0.570 nan 8.190 nan 0.000 0.438 123 I N 5.200 125.716 120.570 -0.090 0.000 2.304 123 I HA 0.421 4.591 4.170 0.000 0.000 0.291 123 I C -0.444 175.654 176.117 -0.033 0.000 1.018 123 I CA -0.411 60.863 61.300 -0.042 0.000 1.260 123 I CB 1.422 39.393 38.000 -0.048 0.000 1.390 123 I HN 0.269 nan 8.210 nan 0.000 0.475 124 V N 5.514 125.439 119.914 0.017 0.000 2.628 124 V HA 0.665 4.785 4.120 0.000 0.000 0.306 124 V C 0.223 176.347 176.094 0.049 0.000 1.045 124 V CA -0.661 61.639 62.300 -0.001 0.000 0.905 124 V CB 1.821 33.626 31.823 -0.030 0.000 0.997 124 V HN 0.816 nan 8.190 nan 0.000 0.436 125 A N 3.243 126.059 122.820 -0.006 0.000 2.288 125 A HA 0.706 5.026 4.320 0.000 0.000 0.320 125 A C -0.304 177.196 177.584 -0.140 0.000 1.217 125 A CA -0.474 51.475 52.037 -0.146 0.000 0.840 125 A CB 0.677 19.590 19.000 -0.145 0.000 1.179 125 A HN 0.873 nan 8.150 nan 0.000 0.504 126 E N 2.072 122.164 120.200 -0.180 0.000 2.145 126 E HA 0.430 4.780 4.350 0.000 0.000 0.270 126 E C 0.408 176.915 176.600 -0.155 0.000 0.906 126 E CA -0.543 55.779 56.400 -0.130 0.000 0.761 126 E CB 1.320 30.962 29.700 -0.097 0.000 1.116 126 E HN 0.570 nan 8.360 nan 0.000 0.408 127 V N 0.689 120.534 119.914 -0.116 0.000 3.379 127 V HA 0.403 4.524 4.120 0.000 0.000 0.249 127 V C 0.284 176.333 176.094 -0.075 0.000 1.184 127 V CA 0.319 62.556 62.300 -0.106 0.000 1.106 127 V CB 0.005 31.778 31.823 -0.084 0.000 0.826 127 V HN 0.555 nan 8.190 nan 0.000 0.465 128 E N -0.226 119.937 120.200 -0.061 0.000 2.437 128 E HA 0.440 4.790 4.350 0.000 0.000 0.280 128 E C -3.112 173.462 176.600 -0.042 0.000 1.044 128 E CA -2.356 54.017 56.400 -0.046 0.000 0.826 128 E CB 1.900 31.578 29.700 -0.036 0.000 1.358 128 E HN 0.011 nan 8.360 nan 0.000 0.459 129 P HA -0.040 nan 4.420 nan 0.000 0.260 129 P C -0.834 176.448 177.300 -0.031 0.000 1.185 129 P CA 0.856 63.938 63.100 -0.031 0.000 0.763 129 P CB 0.117 31.803 31.700 -0.024 0.000 0.776 130 E N 0.451 120.631 120.200 -0.032 0.000 2.791 130 E HA -0.234 4.117 4.350 0.000 0.000 0.271 130 E C -0.232 176.346 176.600 -0.037 0.000 1.044 130 E CA 0.436 56.817 56.400 -0.032 0.000 0.814 130 E CB -0.722 28.962 29.700 -0.028 0.000 1.400 130 E HN 0.439 nan 8.360 nan 0.000 0.423 131 R N 0.862 121.338 120.500 -0.040 0.000 2.358 131 R HA 0.469 4.809 4.340 0.000 0.000 0.309 131 R C -0.171 176.102 176.300 -0.046 0.000 1.026 131 R CA -0.278 55.798 56.100 -0.041 0.000 0.909 131 R CB 1.040 31.317 30.300 -0.037 0.000 1.153 131 R HN 0.073 nan 8.270 nan 0.000 0.515 132 R N -0.010 120.465 120.500 -0.041 0.000 2.744 132 R HA 0.766 5.107 4.340 0.000 0.000 0.279 132 R C -0.266 176.017 176.300 -0.028 0.000 0.977 132 R CA -0.876 55.199 56.100 -0.043 0.000 0.906 132 R CB 2.662 32.937 30.300 -0.042 0.000 1.197 132 R HN 0.644 nan 8.270 nan 0.000 0.463 133 G N 0.452 109.234 108.800 -0.030 0.000 2.690 133 G HA2 0.453 4.413 3.960 0.000 0.000 0.293 133 G HA3 0.453 4.413 3.960 0.000 0.000 0.293 133 G C -1.323 173.546 174.900 -0.052 0.000 1.399 133 G CA -0.535 44.556 45.100 -0.014 0.000 0.890 133 G HN 0.308 nan 8.290 nan 0.000 0.485 134 V N 1.359 121.207 119.914 -0.110 0.000 2.488 134 V HA 0.144 4.265 4.120 0.000 0.000 0.277 134 V C 1.104 177.080 176.094 -0.196 0.000 1.046 134 V CA -0.185 61.938 62.300 -0.294 0.000 0.986 134 V CB 1.241 32.579 31.823 -0.809 0.000 0.989 134 V HN 0.543 nan 8.190 nan 0.000 0.475 135 V N 3.882 123.721 119.914 -0.124 0.000 2.825 135 V HA 0.460 4.580 4.120 0.000 0.000 0.246 135 V C 1.073 177.128 176.094 -0.066 0.000 1.068 135 V CA 1.553 63.841 62.300 -0.020 0.000 1.088 135 V CB 0.119 31.998 31.823 0.093 0.000 0.733 135 V HN 1.081 nan 8.190 nan 0.000 0.468 136 G N -0.681 108.029 108.800 -0.151 0.000 2.321 136 G HA2 0.475 4.435 3.960 0.000 0.000 0.296 136 G HA3 0.475 4.435 3.960 0.000 0.000 0.296 136 G C -1.610 173.209 174.900 -0.136 0.000 1.287 136 G CA 0.183 45.217 45.100 -0.110 0.000 0.846 136 G HN 0.639 nan 8.290 nan 0.000 0.508 137 V N -3.085 116.790 119.914 -0.065 0.000 3.130 137 V HA 0.913 5.033 4.120 0.000 0.000 0.310 137 V C -0.794 175.275 176.094 -0.042 0.000 1.158 137 V CA -1.121 61.145 62.300 -0.056 0.000 1.029 137 V CB 1.753 33.563 31.823 -0.022 0.000 1.057 137 V HN 1.115 nan 8.190 nan 0.000 0.436 138 V N 2.153 122.038 119.914 -0.047 0.000 2.305 138 V HA 0.434 4.555 4.120 0.000 0.000 0.275 138 V C -0.831 175.234 176.094 -0.048 0.000 1.020 138 V CA -0.012 62.254 62.300 -0.056 0.000 0.811 138 V CB 0.900 32.676 31.823 -0.079 0.000 1.031 138 V HN 1.022 nan 8.190 nan 0.000 0.439 139 D N 4.307 124.691 120.400 -0.028 0.000 2.428 139 D HA 0.533 5.173 4.640 0.000 0.000 0.221 139 D C 0.811 177.108 176.300 -0.005 0.000 1.123 139 D CA 1.474 55.471 54.000 -0.006 0.000 0.869 139 D CB 1.127 41.936 40.800 0.014 0.000 1.032 139 D HN 0.796 nan 8.370 nan 0.000 0.506 140 G N 3.516 112.314 108.800 -0.004 0.000 2.569 140 G HA2 -0.240 3.721 3.960 0.000 0.000 0.259 140 G HA3 -0.240 3.721 3.960 0.000 0.000 0.259 140 G C -0.500 174.352 174.900 -0.080 0.000 1.263 140 G CA -0.133 44.997 45.100 0.051 0.000 0.928 140 G HN 0.699 nan 8.290 nan 0.000 0.572 141 H N 0.041 119.112 119.070 0.002 0.000 2.616 141 H HA 0.657 5.214 4.556 0.001 0.000 0.353 141 H C 0.889 176.215 175.328 -0.004 0.000 1.170 141 H CA 0.093 56.140 56.048 -0.001 0.000 1.212 141 H CB 1.557 31.319 29.762 -0.002 0.000 1.653 141 H HN 0.893 nan 8.280 nan 0.000 0.537 142 S N 2.360 118.114 115.700 0.090 0.000 2.573 142 S HA 0.164 4.634 4.470 0.000 0.000 0.277 142 S C -2.124 172.510 174.600 0.056 0.000 1.346 142 S CA -1.217 57.013 58.200 0.049 0.000 1.034 142 S CB -0.054 63.164 63.200 0.030 0.000 0.879 142 S HN 0.464 nan 8.310 nan 0.000 0.528 143 P HA 0.224 nan 4.420 nan 0.000 0.271 143 P C 0.216 177.526 177.300 0.017 0.000 1.216 143 P CA -0.432 62.681 63.100 0.022 0.000 0.776 143 P CB 0.508 32.215 31.700 0.012 0.000 0.881 144 L N 0.562 121.791 121.223 0.010 0.000 2.375 144 L HA 0.273 4.613 4.340 0.000 0.000 0.215 144 L C 1.379 178.249 176.870 -0.000 0.000 1.108 144 L CA 0.891 55.733 54.840 0.004 0.000 0.830 144 L CB -0.256 41.801 42.059 -0.004 0.000 0.959 144 L HN 0.677 nan 8.230 nan 0.000 0.457 145 G N -1.178 107.622 108.800 -0.001 0.000 2.348 145 G HA2 0.368 4.328 3.960 0.000 0.000 0.296 145 G HA3 0.368 4.328 3.960 0.000 0.000 0.296 145 G C -1.882 173.017 174.900 -0.003 0.000 1.258 145 G CA -0.529 44.570 45.100 -0.002 0.000 0.868 145 G HN -0.332 nan 8.290 nan 0.000 0.488 146 V N 1.345 121.257 119.914 -0.003 0.000 2.459 146 V HA 0.489 4.609 4.120 0.000 0.000 0.295 146 V C 0.479 176.570 176.094 -0.005 0.000 1.029 146 V CA -0.619 61.679 62.300 -0.003 0.000 0.874 146 V CB 1.272 33.094 31.823 -0.002 0.000 0.985 146 V HN 0.997 nan 8.190 nan 0.000 0.438 147 E N 2.904 123.100 120.200 -0.005 0.000 2.404 147 E HA 0.307 4.658 4.350 0.000 0.000 0.261 147 E C 0.077 176.675 176.600 -0.004 0.000 1.074 147 E CA -0.395 56.001 56.400 -0.007 0.000 0.917 147 E CB 0.969 30.664 29.700 -0.007 0.000 0.965 147 E HN 0.751 nan 8.360 nan 0.000 0.433 148 T N -0.319 114.232 114.554 -0.005 0.000 2.884 148 T HA 0.124 4.474 4.350 0.000 0.000 0.277 148 T C 0.935 175.634 174.700 -0.001 0.000 0.976 148 T CA -0.397 61.702 62.100 -0.003 0.000 0.956 148 T CB 1.369 70.235 68.868 -0.003 0.000 1.113 148 T HN 0.648 nan 8.240 nan 0.000 0.554 149 E N 0.272 120.472 120.200 0.000 0.000 2.153 149 E HA -0.082 4.268 4.350 0.000 0.000 0.194 149 E C 1.935 178.537 176.600 0.003 0.000 0.988 149 E CA 1.545 57.947 56.400 0.002 0.000 0.811 149 E CB -0.303 29.398 29.700 0.002 0.000 0.746 149 E HN 0.697 nan 8.360 nan 0.000 0.466 150 K N -0.042 120.359 120.400 0.001 0.000 2.155 150 K HA -0.078 4.242 4.320 0.000 0.000 0.203 150 K C 1.602 178.203 176.600 0.002 0.000 1.052 150 K CA 1.135 57.423 56.287 0.002 0.000 0.948 150 K CB 0.038 32.538 32.500 0.001 0.000 0.728 150 K HN 0.143 nan 8.250 nan 0.000 0.448 151 D N 0.535 120.934 120.400 -0.002 0.000 2.117 151 D HA -0.169 4.471 4.640 0.000 0.000 0.197 151 D C 1.849 178.150 176.300 0.001 0.000 0.987 151 D CA 0.996 54.993 54.000 -0.005 0.000 0.829 151 D CB -0.059 40.735 40.800 -0.010 0.000 0.961 151 D HN 0.151 nan 8.370 nan 0.000 0.460 152 R N 0.896 121.399 120.500 0.004 0.000 2.083 152 R HA -0.153 4.187 4.340 0.000 0.000 0.237 152 R C 1.871 178.182 176.300 0.018 0.000 1.137 152 R CA 1.259 57.365 56.100 0.011 0.000 0.951 152 R CB 0.093 30.399 30.300 0.009 0.000 0.851 152 R HN -0.001 nan 8.270 nan 0.000 0.434 153 E N 0.715 120.925 120.200 0.015 0.000 2.118 153 E HA -0.208 4.142 4.350 0.000 0.000 0.195 153 E C 1.868 178.485 176.600 0.029 0.000 0.992 153 E CA 1.412 57.824 56.400 0.019 0.000 0.804 153 E CB -0.087 29.621 29.700 0.013 0.000 0.741 153 E HN 0.551 nan 8.360 nan 0.000 0.458 154 E N 0.305 120.520 120.200 0.025 0.000 2.072 154 E HA -0.183 4.167 4.350 0.000 0.000 0.191 154 E C 2.186 178.826 176.600 0.067 0.000 0.985 154 E CA 1.236 57.656 56.400 0.034 0.000 0.801 154 E CB -0.121 29.585 29.700 0.011 0.000 0.750 154 E HN 0.248 nan 8.360 nan 0.000 0.452 155 R N 1.086 121.620 120.500 0.055 0.000 2.148 155 R HA -0.019 4.321 4.340 0.000 0.000 0.223 155 R C 1.863 178.247 176.300 0.141 0.000 1.088 155 R CA 1.014 57.175 56.100 0.101 0.000 0.985 155 R CB -0.172 30.159 30.300 0.052 0.000 0.880 155 R HN -0.042 nan 8.270 nan 0.000 0.451 156 K N 1.322 121.771 120.400 0.082 0.000 2.026 156 K HA -0.140 4.180 4.320 0.000 0.000 0.208 156 K C 2.114 178.748 176.600 0.057 0.000 1.048 156 K CA 1.746 58.070 56.287 0.062 0.000 0.929 156 K CB -0.131 32.391 32.500 0.036 0.000 0.713 156 K HN 0.163 nan 8.250 nan 0.000 0.439 157 K N 0.535 120.973 120.400 0.063 0.000 2.103 157 K HA -0.194 4.127 4.320 0.000 0.000 0.207 157 K C 2.051 178.687 176.600 0.060 0.000 1.048 157 K CA 1.304 57.620 56.287 0.049 0.000 0.930 157 K CB -0.180 32.351 32.500 0.052 0.000 0.716 157 K HN 0.050 nan 8.250 nan 0.000 0.444 158 F N 1.716 121.647 119.950 -0.032 0.000 2.095 158 F HA -0.178 4.349 4.527 0.000 0.000 0.298 158 F C 1.651 177.409 175.800 -0.070 0.000 1.104 158 F CA 1.459 59.430 58.000 -0.049 0.000 1.232 158 F CB -0.310 38.663 39.000 -0.045 0.000 0.987 158 F HN -0.036 nan 8.300 nan 0.000 0.475 159 L N -0.295 120.848 121.223 -0.133 0.000 2.191 159 L HA -0.164 4.176 4.340 0.000 0.000 0.212 159 L C 2.493 179.231 176.870 -0.220 0.000 1.103 159 L CA 1.334 56.033 54.840 -0.235 0.000 0.769 159 L CB -0.499 41.559 42.059 -0.002 0.000 0.908 159 L HN 0.138 nan 8.230 nan 0.000 0.438 160 R N -0.622 119.796 120.500 -0.137 0.000 2.128 160 R HA -0.009 4.331 4.340 0.000 0.000 0.211 160 R C 1.869 178.095 176.300 -0.125 0.000 1.067 160 R CA 0.689 56.728 56.100 -0.101 0.000 1.010 160 R CB 0.161 30.433 30.300 -0.045 0.000 0.922 160 R HN 0.332 nan 8.270 nan 0.000 0.457 161 E N -0.551 119.569 120.200 -0.134 0.000 2.340 161 E HA 0.029 4.379 4.350 0.000 0.000 0.198 161 E C 1.447 177.953 176.600 -0.157 0.000 0.961 161 E CA 0.313 56.647 56.400 -0.109 0.000 0.905 161 E CB 0.765 30.433 29.700 -0.054 0.000 0.884 161 E HN 0.017 nan 8.360 nan 0.000 0.491 162 V N 0.745 120.497 119.914 -0.271 0.000 2.484 162 V HA -0.091 4.029 4.120 0.000 0.000 0.236 162 V C 2.171 178.004 176.094 -0.434 0.000 1.062 162 V CA 1.172 63.290 62.300 -0.305 0.000 1.081 162 V CB 0.241 31.902 31.823 -0.271 0.000 0.751 162 V HN 0.199 nan 8.190 nan 0.000 0.484 163 V N -2.526 116.938 119.914 -0.749 0.000 3.354 163 V HA 0.244 4.364 4.120 0.000 0.000 0.258 163 V C 1.052 176.690 176.094 -0.760 0.000 1.159 163 V CA 0.380 62.168 62.300 -0.855 0.000 1.125 163 V CB -0.858 30.212 31.823 -1.254 0.000 0.774 163 V HN 0.675 nan 8.190 nan 0.000 0.464 164 K N -0.998 119.109 120.400 -0.488 0.000 3.069 164 K HA -0.243 4.077 4.320 0.000 0.000 0.267 164 K C 0.337 176.867 176.600 -0.116 0.000 1.082 164 K CA 1.104 57.243 56.287 -0.247 0.000 0.782 164 K CB -2.087 30.314 32.500 -0.166 0.000 1.230 164 K HN 0.584 nan 8.250 nan 0.000 0.488 165 Y N 0.128 120.344 120.300 -0.140 0.000 2.544 165 Y HA 0.112 4.662 4.550 0.000 0.000 0.286 165 Y C 1.086 176.942 175.900 -0.073 0.000 1.141 165 Y CA 0.365 58.404 58.100 -0.102 0.000 1.299 165 Y CB 0.390 38.776 38.460 -0.122 0.000 1.030 165 Y HN -0.000 nan 8.280 nan 0.000 0.543 166 K N -0.184 120.256 120.400 0.065 0.000 2.444 166 K HA 0.551 4.871 4.320 0.000 0.000 0.252 166 K C -0.786 175.816 176.600 0.002 0.000 0.993 166 K CA -0.690 55.615 56.287 0.030 0.000 0.847 166 K CB 2.475 34.989 32.500 0.024 0.000 1.340 166 K HN -0.051 nan 8.250 nan 0.000 0.446 167 L N 0.000 121.224 121.223 0.002 0.000 2.949 167 L HA 0.000 4.340 4.340 0.000 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 167 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502