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 1n33_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.116 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.059 0.000 1.302 2 R N 0.440 120.819 120.500 -0.201 0.000 2.598 2 R HA 0.867 5.207 4.340 -0.000 0.000 0.279 2 R C -0.544 175.358 176.300 -0.663 0.000 0.984 2 R CA -1.095 54.802 56.100 -0.337 0.000 0.999 2 R CB 1.350 31.506 30.300 -0.240 0.000 1.114 2 R HN 0.826 nan 8.270 nan 0.000 0.493 3 R N 1.067 121.272 120.500 -0.492 0.000 2.457 3 R HA 0.354 4.694 4.340 -0.000 0.000 0.284 3 R C -0.870 175.149 176.300 -0.468 0.000 1.024 3 R CA -0.336 55.504 56.100 -0.433 0.000 1.025 3 R CB 0.627 30.824 30.300 -0.173 0.000 1.063 3 R HN 0.457 nan 8.270 nan 0.000 0.493 4 Y N 0.116 120.383 120.300 -0.055 0.000 3.224 4 Y HA 0.506 5.056 4.550 -0.000 0.000 0.301 4 Y C -0.401 175.418 175.900 -0.135 0.000 1.663 4 Y CA -1.356 56.702 58.100 -0.070 0.000 0.995 4 Y CB 1.193 39.608 38.460 -0.075 0.000 1.381 4 Y HN 0.623 nan 8.280 nan 0.000 0.643 5 E N -0.038 120.192 120.200 0.051 0.000 2.397 5 E HA 0.519 4.869 4.350 -0.000 0.000 0.293 5 E C -2.103 174.380 176.600 -0.195 0.000 0.930 5 E CA -0.384 55.863 56.400 -0.256 0.000 0.793 5 E CB 2.781 32.460 29.700 -0.035 0.000 1.259 5 E HN 0.209 nan 8.360 nan 0.000 0.406 6 V N 3.707 123.429 119.914 -0.319 0.000 2.409 6 V HA 0.314 4.434 4.120 -0.000 0.000 0.290 6 V C -0.370 175.743 176.094 0.033 0.000 1.017 6 V CA -1.029 61.231 62.300 -0.066 0.000 0.841 6 V CB 1.391 33.238 31.823 0.039 0.000 1.003 6 V HN 0.551 nan 8.190 nan 0.000 0.426 7 N N 5.345 124.116 118.700 0.118 0.000 2.499 7 N HA 0.616 5.356 4.740 -0.000 0.000 0.281 7 N C -0.756 174.857 175.510 0.172 0.000 1.098 7 N CA -0.187 53.001 53.050 0.229 0.000 0.979 7 N CB 2.532 41.186 38.487 0.277 0.000 1.121 7 N HN 0.541 nan 8.380 nan 0.000 0.466 8 I N 2.019 122.690 120.570 0.169 0.000 2.563 8 I HA 0.107 4.277 4.170 -0.000 0.000 0.281 8 I C -0.714 175.398 176.117 -0.008 0.000 1.110 8 I CA -0.740 60.617 61.300 0.094 0.000 1.073 8 I CB 1.708 39.803 38.000 0.158 0.000 1.215 8 I HN 0.049 nan 8.210 nan 0.000 0.460 9 V N 6.432 126.248 119.914 -0.164 0.000 2.465 9 V HA 0.523 4.643 4.120 -0.000 0.000 0.279 9 V C -0.071 175.884 176.094 -0.233 0.000 1.045 9 V CA -0.553 61.453 62.300 -0.489 0.000 0.938 9 V CB 0.981 32.279 31.823 -0.875 0.000 0.986 9 V HN 0.509 nan 8.190 nan 0.000 0.467 10 L N 1.341 122.486 121.223 -0.130 0.000 2.327 10 L HA 0.657 4.997 4.340 -0.000 0.000 0.258 10 L C -0.035 176.831 176.870 -0.006 0.000 1.024 10 L CA -1.128 53.695 54.840 -0.027 0.000 0.825 10 L CB 1.126 43.216 42.059 0.053 0.000 1.386 10 L HN 0.396 nan 8.230 nan 0.000 0.417 11 N N 2.568 121.254 118.700 -0.025 0.000 2.034 11 N HA -0.063 4.677 4.740 -0.000 0.000 0.293 11 N C -1.643 173.848 175.510 -0.031 0.000 1.336 11 N CA -0.194 52.837 53.050 -0.032 0.000 0.819 11 N CB 0.731 39.196 38.487 -0.036 0.000 1.071 11 N HN 0.647 nan 8.380 nan 0.000 0.495 12 P HA 0.043 nan 4.420 nan 0.000 0.249 12 P C -0.194 177.079 177.300 -0.046 0.000 1.229 12 P CA 0.368 63.461 63.100 -0.012 0.000 0.788 12 P CB 0.357 32.076 31.700 0.031 0.000 1.072 13 N N 0.209 118.880 118.700 -0.048 0.000 2.322 13 N HA 0.145 4.885 4.740 -0.000 0.000 0.216 13 N C 0.473 175.946 175.510 -0.063 0.000 1.144 13 N CA 0.056 53.079 53.050 -0.046 0.000 0.830 13 N CB 0.296 38.764 38.487 -0.032 0.000 1.034 13 N HN 0.294 nan 8.380 nan 0.000 0.484 14 L N 0.859 122.023 121.223 -0.099 0.000 2.399 14 L HA 0.175 4.515 4.340 -0.000 0.000 0.266 14 L C 0.537 177.341 176.870 -0.110 0.000 1.114 14 L CA -0.650 54.123 54.840 -0.111 0.000 0.804 14 L CB 0.758 42.722 42.059 -0.158 0.000 1.146 14 L HN 0.145 nan 8.230 nan 0.000 0.451 15 D N -0.298 120.052 120.400 -0.084 0.000 2.494 15 D HA 0.176 4.816 4.640 -0.000 0.000 0.259 15 D C 0.503 176.760 176.300 -0.073 0.000 1.109 15 D CA -0.649 53.310 54.000 -0.068 0.000 1.040 15 D CB 0.751 41.525 40.800 -0.044 0.000 1.175 15 D HN 0.351 nan 8.370 nan 0.000 0.584 16 Q N 0.404 120.172 119.800 -0.054 0.000 1.967 16 Q HA -0.212 4.128 4.340 -0.000 0.000 0.210 16 Q C 1.930 177.908 176.000 -0.035 0.000 1.005 16 Q CA 2.741 58.519 55.803 -0.043 0.000 0.862 16 Q CB -0.944 27.780 28.738 -0.024 0.000 0.939 16 Q HN 0.537 nan 8.270 nan 0.000 0.417 17 S N 0.228 115.913 115.700 -0.025 0.000 2.402 17 S HA -0.230 4.240 4.470 -0.000 0.000 0.233 17 S C 1.858 176.446 174.600 -0.021 0.000 1.030 17 S CA 1.483 59.672 58.200 -0.018 0.000 1.003 17 S CB -0.311 62.880 63.200 -0.014 0.000 0.813 17 S HN 0.441 nan 8.310 nan 0.000 0.477 18 Q N 0.309 120.089 119.800 -0.033 0.000 2.167 18 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 18 Q C 2.302 178.279 176.000 -0.039 0.000 0.970 18 Q CA 0.985 56.766 55.803 -0.035 0.000 0.855 18 Q CB -0.289 28.422 28.738 -0.046 0.000 0.911 18 Q HN 0.579 nan 8.270 nan 0.000 0.438 19 L N 0.083 121.273 121.223 -0.055 0.000 2.023 19 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 19 L C 2.341 179.207 176.870 -0.005 0.000 1.073 19 L CA 1.476 56.284 54.840 -0.053 0.000 0.745 19 L CB -0.536 41.464 42.059 -0.099 0.000 0.900 19 L HN 0.138 nan 8.230 nan 0.000 0.435 20 A N 0.338 123.157 122.820 -0.000 0.000 1.944 20 A HA -0.345 3.975 4.320 -0.000 0.000 0.222 20 A C 2.248 179.845 177.584 0.021 0.000 1.237 20 A CA 2.559 54.606 52.037 0.017 0.000 0.668 20 A CB -1.305 17.701 19.000 0.011 0.000 0.830 20 A HN 0.585 nan 8.150 nan 0.000 0.471 21 L N -0.450 120.779 121.223 0.011 0.000 2.012 21 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 21 L C 2.341 179.223 176.870 0.020 0.000 1.073 21 L CA 2.551 57.398 54.840 0.012 0.000 0.748 21 L CB -0.674 41.388 42.059 0.004 0.000 0.891 21 L HN 0.408 nan 8.230 nan 0.000 0.431 22 E N 0.358 120.572 120.200 0.023 0.000 2.012 22 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 22 E C 2.149 178.783 176.600 0.057 0.000 1.007 22 E CA 1.588 58.010 56.400 0.038 0.000 0.816 22 E CB -0.485 29.241 29.700 0.044 0.000 0.762 22 E HN 0.534 nan 8.360 nan 0.000 0.451 23 K N 0.628 121.076 120.400 0.080 0.000 2.286 23 K HA -0.201 4.119 4.320 -0.000 0.000 0.203 23 K C 2.061 178.698 176.600 0.061 0.000 1.045 23 K CA 1.194 57.544 56.287 0.105 0.000 0.935 23 K CB -0.024 32.554 32.500 0.130 0.000 0.737 23 K HN 0.040 nan 8.250 nan 0.000 0.460 24 E N 1.398 121.624 120.200 0.042 0.000 2.005 24 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 24 E C 1.644 178.254 176.600 0.016 0.000 0.987 24 E CA 0.976 57.391 56.400 0.026 0.000 0.814 24 E CB -0.119 29.594 29.700 0.021 0.000 0.772 24 E HN 0.036 nan 8.360 nan 0.000 0.453 25 I N 1.034 121.615 120.570 0.018 0.000 2.399 25 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 25 I C 2.114 178.235 176.117 0.006 0.000 1.146 25 I CA 0.985 62.294 61.300 0.015 0.000 1.412 25 I CB -0.376 37.635 38.000 0.017 0.000 1.076 25 I HN 0.279 nan 8.210 nan 0.000 0.432 26 I N -0.384 120.186 120.570 -0.001 0.000 2.163 26 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 26 I C 2.329 178.389 176.117 -0.095 0.000 1.081 26 I CA 1.403 62.678 61.300 -0.042 0.000 1.353 26 I CB -0.413 37.575 38.000 -0.021 0.000 1.054 26 I HN 0.301 nan 8.210 nan 0.000 0.407 27 Q N 0.089 119.843 119.800 -0.077 0.000 2.269 27 Q HA -0.130 4.210 4.340 -0.000 0.000 0.201 27 Q C 2.209 178.189 176.000 -0.033 0.000 0.946 27 Q CA 0.585 56.337 55.803 -0.085 0.000 0.877 27 Q CB -0.158 28.548 28.738 -0.055 0.000 0.963 27 Q HN 0.410 nan 8.270 nan 0.000 0.472 28 R N 0.713 121.207 120.500 -0.009 0.000 2.189 28 R HA -0.071 4.269 4.340 -0.000 0.000 0.223 28 R C 1.772 178.089 176.300 0.027 0.000 1.092 28 R CA 1.028 57.132 56.100 0.006 0.000 0.989 28 R CB 0.018 30.324 30.300 0.010 0.000 0.876 28 R HN 0.207 nan 8.270 nan 0.000 0.457 29 A N 0.938 123.780 122.820 0.036 0.000 1.862 29 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 29 A C 2.043 179.710 177.584 0.139 0.000 1.220 29 A CA 0.378 52.482 52.037 0.112 0.000 0.616 29 A CB -0.517 18.521 19.000 0.063 0.000 0.878 29 A HN 0.249 nan 8.150 nan 0.000 0.453 30 L N -0.292 120.941 121.223 0.016 0.000 1.963 30 L HA -0.300 4.040 4.340 -0.000 0.000 0.220 30 L C 2.692 179.586 176.870 0.040 0.000 1.076 30 L CA 2.314 57.149 54.840 -0.008 0.000 0.772 30 L CB -0.732 41.247 42.059 -0.133 0.000 0.892 30 L HN 0.626 nan 8.230 nan 0.000 0.435 31 E N 0.170 120.373 120.200 0.004 0.000 2.267 31 E HA -0.261 4.089 4.350 -0.000 0.000 0.197 31 E C 1.784 178.391 176.600 0.012 0.000 0.998 31 E CA 1.154 57.557 56.400 0.004 0.000 0.830 31 E CB -0.081 29.614 29.700 -0.009 0.000 0.751 31 E HN 0.482 nan 8.360 nan 0.000 0.491 32 N N -1.372 117.346 118.700 0.031 0.000 2.463 32 N HA -0.078 4.662 4.740 -0.000 0.000 0.181 32 N C 0.472 175.905 175.510 -0.129 0.000 1.078 32 N CA 0.181 53.210 53.050 -0.035 0.000 0.902 32 N CB 0.231 38.699 38.487 -0.031 0.000 0.970 32 N HN 0.157 nan 8.380 nan 0.000 0.451 33 Y N -0.763 119.523 120.300 -0.023 0.000 2.507 33 Y HA 0.307 4.857 4.550 -0.000 0.000 0.254 33 Y C 1.291 177.185 175.900 -0.010 0.000 1.171 33 Y CA 0.277 58.369 58.100 -0.014 0.000 1.238 33 Y CB 1.181 39.634 38.460 -0.012 0.000 1.148 33 Y HN 0.067 nan 8.280 nan 0.000 0.525 34 G N 0.291 109.138 108.800 0.078 0.000 2.131 34 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.223 34 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.223 34 G C 0.074 174.996 174.900 0.037 0.000 0.990 34 G CA -0.078 45.047 45.100 0.042 0.000 0.671 34 G HN 0.549 nan 8.290 nan 0.000 0.521 35 A N 0.495 123.341 122.820 0.044 0.000 2.310 35 A HA 0.719 5.039 4.320 -0.000 0.000 0.300 35 A C 0.673 178.247 177.584 -0.017 0.000 1.269 35 A CA 0.032 52.076 52.037 0.011 0.000 0.909 35 A CB 0.230 19.236 19.000 0.010 0.000 1.144 35 A HN 0.669 nan 8.150 nan 0.000 0.540 36 R N 2.862 123.346 120.500 -0.026 0.000 2.298 36 R HA 0.412 4.752 4.340 -0.000 0.000 0.310 36 R C -1.122 175.160 176.300 -0.030 0.000 1.068 36 R CA -0.223 55.862 56.100 -0.025 0.000 0.957 36 R CB 0.532 30.816 30.300 -0.027 0.000 1.003 36 R HN 0.427 nan 8.270 nan 0.000 0.454 37 V N 5.294 125.196 119.914 -0.019 0.000 2.348 37 V HA 0.162 4.282 4.120 -0.000 0.000 0.270 37 V C 0.436 176.543 176.094 0.023 0.000 1.037 37 V CA -0.405 61.892 62.300 -0.005 0.000 0.872 37 V CB 0.962 32.786 31.823 0.002 0.000 1.002 37 V HN 0.891 nan 8.190 nan 0.000 0.464 38 E N 3.452 123.663 120.200 0.018 0.000 4.495 38 E HA 0.243 4.593 4.350 -0.000 0.000 0.377 38 E C 0.319 176.968 176.600 0.081 0.000 1.395 38 E CA -0.795 55.628 56.400 0.038 0.000 2.229 38 E CB 0.488 30.203 29.700 0.025 0.000 1.608 38 E HN 0.753 nan 8.360 nan 0.000 0.797 39 K N 0.246 120.712 120.400 0.110 0.000 2.339 39 K HA 0.193 4.513 4.320 -0.000 0.000 0.260 39 K C -0.408 176.337 176.600 0.242 0.000 0.989 39 K CA -0.321 56.065 56.287 0.165 0.000 0.888 39 K CB 0.539 33.147 32.500 0.180 0.000 0.983 39 K HN 0.220 nan 8.250 nan 0.000 0.515 40 V N -0.303 119.772 119.914 0.268 0.000 2.924 40 V HA 0.273 4.393 4.120 -0.000 0.000 0.300 40 V C -1.666 174.554 176.094 0.210 0.000 1.227 40 V CA -0.630 61.856 62.300 0.311 0.000 0.954 40 V CB 2.087 34.009 31.823 0.165 0.000 1.055 40 V HN 0.998 nan 8.190 nan 0.000 0.429 41 E N 3.279 123.613 120.200 0.222 0.000 2.243 41 E HA 0.569 4.919 4.350 -0.000 0.000 0.260 41 E C -0.777 175.802 176.600 -0.034 0.000 0.985 41 E CA -0.579 55.823 56.400 0.002 0.000 0.858 41 E CB 2.366 31.956 29.700 -0.185 0.000 1.210 41 E HN 0.798 nan 8.360 nan 0.000 0.411 42 E N 1.935 122.091 120.200 -0.072 0.000 3.918 42 E HA 0.056 4.406 4.350 -0.000 0.000 0.183 42 E C 0.701 177.218 176.600 -0.137 0.000 1.021 42 E CA 0.006 56.345 56.400 -0.101 0.000 1.431 42 E CB 0.117 29.791 29.700 -0.043 0.000 1.140 42 E HN 0.438 nan 8.360 nan 0.000 0.435 43 L N 0.399 121.537 121.223 -0.141 0.000 2.143 43 L HA -0.336 4.004 4.340 -0.000 0.000 0.231 43 L C 1.618 178.398 176.870 -0.151 0.000 1.106 43 L CA 2.913 57.671 54.840 -0.137 0.000 0.827 43 L CB -1.962 40.005 42.059 -0.154 0.000 0.915 43 L HN 0.679 nan 8.230 nan 0.000 0.448 44 G N -1.421 107.182 108.800 -0.329 0.000 2.848 44 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.246 44 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.246 44 G C -0.189 174.548 174.900 -0.271 0.000 1.374 44 G CA -0.014 44.743 45.100 -0.573 0.000 0.982 44 G HN 0.214 nan 8.290 nan 0.000 0.563 45 L N 1.727 123.008 121.223 0.097 0.000 2.292 45 L HA 0.722 5.062 4.340 -0.000 0.000 0.284 45 L C 0.805 177.749 176.870 0.124 0.000 1.065 45 L CA -0.484 54.466 54.840 0.185 0.000 0.806 45 L CB 1.296 43.482 42.059 0.211 0.000 1.175 45 L HN 0.529 nan 8.230 nan 0.000 0.431 46 R N 2.495 123.101 120.500 0.176 0.000 2.740 46 R HA 0.460 4.800 4.340 -0.000 0.000 0.273 46 R C -1.057 175.320 176.300 0.129 0.000 0.998 46 R CA -1.245 54.923 56.100 0.115 0.000 0.900 46 R CB 2.109 32.431 30.300 0.035 0.000 1.223 46 R HN 0.408 nan 8.270 nan 0.000 0.466 47 R N 2.571 123.112 120.500 0.067 0.000 2.351 47 R HA 0.190 4.530 4.340 -0.000 0.000 0.321 47 R C 0.038 176.376 176.300 0.063 0.000 1.182 47 R CA -0.185 55.949 56.100 0.056 0.000 1.011 47 R CB -0.717 29.602 30.300 0.032 0.000 1.048 47 R HN 0.445 nan 8.270 nan 0.000 0.490 48 L N 1.942 123.207 121.223 0.070 0.000 2.601 48 L HA -0.055 4.285 4.340 -0.000 0.000 0.277 48 L C 1.635 178.523 176.870 0.031 0.000 1.219 48 L CA 0.002 54.863 54.840 0.035 0.000 0.915 48 L CB 0.287 42.288 42.059 -0.096 0.000 1.160 48 L HN 0.598 nan 8.230 nan 0.000 0.494 49 A N 4.563 127.446 122.820 0.106 0.000 2.234 49 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 49 A C 0.361 178.115 177.584 0.283 0.000 1.167 49 A CA 1.198 53.344 52.037 0.181 0.000 0.698 49 A CB -0.615 18.515 19.000 0.216 0.000 0.779 49 A HN 0.764 nan 8.150 nan 0.000 0.475 50 Y N -4.374 115.953 120.300 0.045 0.000 2.604 50 Y HA 0.603 5.153 4.550 -0.000 0.000 0.331 50 Y C -3.323 172.599 175.900 0.038 0.000 1.158 50 Y CA -3.580 54.541 58.100 0.035 0.000 1.056 50 Y CB 0.333 38.811 38.460 0.031 0.000 1.330 50 Y HN -0.111 nan 8.280 nan 0.000 0.457 51 P HA 0.220 nan 4.420 nan 0.000 0.267 51 P C -0.617 176.604 177.300 -0.133 0.000 1.209 51 P CA 0.648 63.717 63.100 -0.052 0.000 0.763 51 P CB 1.095 32.815 31.700 0.033 0.000 0.816 52 I N 2.624 123.081 120.570 -0.190 0.000 2.355 52 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 52 I C 0.541 176.613 176.117 -0.076 0.000 0.999 52 I CA -0.757 60.444 61.300 -0.166 0.000 1.163 52 I CB 1.330 39.184 38.000 -0.243 0.000 1.316 52 I HN 0.510 nan 8.210 nan 0.000 0.454 53 A N 6.221 129.023 122.820 -0.031 0.000 2.667 53 A HA -0.225 4.095 4.320 -0.000 0.000 0.298 53 A C 1.233 178.807 177.584 -0.017 0.000 1.483 53 A CA 1.036 53.062 52.037 -0.019 0.000 0.738 53 A CB -1.310 17.673 19.000 -0.030 0.000 1.067 53 A HN 0.873 nan 8.150 nan 0.000 0.451 54 K N -1.660 118.736 120.400 -0.006 0.000 3.564 54 K HA -0.242 4.078 4.320 -0.000 0.000 0.278 54 K C 0.021 176.614 176.600 -0.010 0.000 1.048 54 K CA 1.905 58.190 56.287 -0.003 0.000 1.109 54 K CB -1.910 30.589 32.500 -0.002 0.000 1.405 54 K HN 1.101 nan 8.250 nan 0.000 0.452 55 D N 2.221 122.606 120.400 -0.024 0.000 2.264 55 D HA 0.154 4.794 4.640 -0.000 0.000 0.250 55 D C -1.851 174.428 176.300 -0.036 0.000 1.113 55 D CA -1.637 52.347 54.000 -0.026 0.000 0.871 55 D CB 1.322 42.103 40.800 -0.032 0.000 1.167 55 D HN -0.006 nan 8.370 nan 0.000 0.447 56 P HA 0.143 nan 4.420 nan 0.000 0.243 56 P C -0.693 176.600 177.300 -0.012 0.000 1.672 56 P CA 0.102 63.191 63.100 -0.018 0.000 1.000 56 P CB 0.482 32.182 31.700 0.001 0.000 1.562 57 Q N -1.039 118.751 119.800 -0.018 0.000 2.565 57 Q HA 0.756 5.096 4.340 -0.000 0.000 0.294 57 Q C -0.722 175.273 176.000 -0.008 0.000 1.005 57 Q CA -0.979 54.829 55.803 0.009 0.000 0.771 57 Q CB 2.333 31.084 28.738 0.022 0.000 1.486 57 Q HN 0.066 nan 8.270 nan 0.000 0.422 58 G N 0.174 108.993 108.800 0.032 0.000 2.755 58 G HA2 0.397 4.357 3.960 -0.000 0.000 0.297 58 G HA3 0.397 4.357 3.960 -0.000 0.000 0.297 58 G C -2.493 172.432 174.900 0.042 0.000 1.441 58 G CA -0.439 44.635 45.100 -0.044 0.000 0.964 58 G HN 0.413 nan 8.290 nan 0.000 0.540 59 Y N 2.447 122.656 120.300 -0.152 0.000 2.595 59 Y HA 0.661 5.211 4.550 -0.000 0.000 0.336 59 Y C -0.534 175.300 175.900 -0.109 0.000 0.996 59 Y CA -1.350 56.718 58.100 -0.054 0.000 1.260 59 Y CB 0.103 38.541 38.460 -0.037 0.000 1.108 59 Y HN 0.358 nan 8.280 nan 0.000 0.509 60 F N 5.191 124.961 119.950 -0.300 0.000 2.380 60 F HA 0.517 5.044 4.527 -0.000 0.000 0.325 60 F C -0.056 175.557 175.800 -0.312 0.000 1.136 60 F CA -0.012 57.853 58.000 -0.224 0.000 1.171 60 F CB 0.676 39.587 39.000 -0.149 0.000 1.230 60 F HN 0.274 nan 8.300 nan 0.000 0.554 61 L N -0.298 120.973 121.223 0.079 0.000 2.357 61 L HA 0.565 4.905 4.340 -0.000 0.000 0.244 61 L C -1.860 175.061 176.870 0.085 0.000 1.115 61 L CA -0.990 53.829 54.840 -0.036 0.000 0.919 61 L CB 2.830 44.869 42.059 -0.034 0.000 1.532 61 L HN 0.773 nan 8.230 nan 0.000 0.416 62 W N 0.812 121.819 121.300 -0.488 0.000 4.528 62 W HA 0.378 5.038 4.660 0.000 0.000 0.243 62 W C -2.372 173.862 176.519 -0.476 0.000 1.346 62 W CA -0.467 56.691 57.345 -0.311 0.000 1.379 62 W CB 0.496 29.868 29.460 -0.147 0.000 1.097 62 W HN 0.231 nan 8.180 nan 0.000 0.528 63 Y N 4.661 124.655 120.300 -0.510 0.000 2.349 63 Y HA 0.274 4.824 4.550 0.000 0.000 0.324 63 Y C 0.248 175.657 175.900 -0.818 0.000 1.005 63 Y CA -1.074 56.732 58.100 -0.489 0.000 1.240 63 Y CB 1.840 40.180 38.460 -0.200 0.000 1.117 63 Y HN 0.392 nan 8.280 nan 0.000 0.463 64 Q N 4.174 123.494 119.800 -0.800 0.000 2.286 64 Q HA 0.447 4.787 4.340 -0.000 0.000 0.265 64 Q C -0.956 174.938 176.000 -0.177 0.000 1.080 64 Q CA -0.413 55.088 55.803 -0.504 0.000 0.906 64 Q CB 0.580 29.201 28.738 -0.195 0.000 1.227 64 Q HN 0.650 nan 8.270 nan 0.000 0.409 65 V N 1.206 121.038 119.914 -0.136 0.000 2.789 65 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 65 V C -1.119 174.896 176.094 -0.131 0.000 1.073 65 V CA -0.988 61.261 62.300 -0.086 0.000 0.921 65 V CB 1.963 33.751 31.823 -0.060 0.000 1.009 65 V HN 0.850 nan 8.190 nan 0.000 0.426 66 E N 5.442 125.563 120.200 -0.132 0.000 2.081 66 E HA 0.685 5.035 4.350 -0.000 0.000 0.276 66 E C -0.518 175.985 176.600 -0.161 0.000 0.950 66 E CA -0.651 55.629 56.400 -0.200 0.000 0.776 66 E CB 1.224 30.843 29.700 -0.135 0.000 1.094 66 E HN 0.917 nan 8.360 nan 0.000 0.402 67 M N 2.055 121.524 119.600 -0.219 0.000 2.667 67 M HA 0.632 5.112 4.480 -0.000 0.000 0.286 67 M C -2.663 173.603 176.300 -0.058 0.000 1.270 67 M CA -2.598 52.656 55.300 -0.077 0.000 0.826 67 M CB 2.115 34.732 32.600 0.029 0.000 1.743 67 M HN 0.009 nan 8.290 nan 0.000 0.460 68 P HA 0.069 nan 4.420 nan 0.000 0.263 68 P C -0.554 176.809 177.300 0.104 0.000 1.276 68 P CA 0.234 63.360 63.100 0.043 0.000 0.986 68 P CB 0.131 31.861 31.700 0.050 0.000 1.105 69 E N 2.496 122.763 120.200 0.112 0.000 2.301 69 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 69 E C 1.199 177.883 176.600 0.140 0.000 1.017 69 E CA 1.772 58.302 56.400 0.216 0.000 0.831 69 E CB -0.965 28.843 29.700 0.179 0.000 0.742 69 E HN 0.506 nan 8.360 nan 0.000 0.491 70 D N 0.055 120.511 120.400 0.092 0.000 2.347 70 D HA -0.093 4.547 4.640 -0.000 0.000 0.213 70 D C 1.490 177.833 176.300 0.072 0.000 0.985 70 D CA 0.371 54.411 54.000 0.067 0.000 0.879 70 D CB 0.048 40.878 40.800 0.050 0.000 0.919 70 D HN 0.139 nan 8.370 nan 0.000 0.526 71 R N 0.669 121.227 120.500 0.098 0.000 2.103 71 R HA 0.090 4.430 4.340 -0.000 0.000 0.212 71 R C 2.533 178.874 176.300 0.069 0.000 1.107 71 R CA 0.577 56.751 56.100 0.123 0.000 1.025 71 R CB -0.715 29.699 30.300 0.191 0.000 0.929 71 R HN 0.037 nan 8.270 nan 0.000 0.456 72 V N 2.682 122.641 119.914 0.074 0.000 2.351 72 V HA -0.485 3.635 4.120 -0.000 0.000 0.245 72 V C 1.965 177.992 176.094 -0.113 0.000 1.059 72 V CA 2.591 64.884 62.300 -0.011 0.000 1.105 72 V CB -1.273 30.517 31.823 -0.055 0.000 0.845 72 V HN 0.466 nan 8.190 nan 0.000 0.477 73 N N -0.573 118.073 118.700 -0.089 0.000 2.018 73 N HA -0.267 4.473 4.740 -0.000 0.000 0.196 73 N C 1.773 177.216 175.510 -0.110 0.000 1.043 73 N CA 1.496 54.488 53.050 -0.096 0.000 0.856 73 N CB -0.322 38.131 38.487 -0.057 0.000 1.042 73 N HN 0.645 nan 8.380 nan 0.000 0.423 74 D N 1.237 121.597 120.400 -0.067 0.000 2.133 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.192 74 D C 2.015 178.120 176.300 -0.325 0.000 1.001 74 D CA 0.591 54.557 54.000 -0.056 0.000 0.844 74 D CB -0.278 40.599 40.800 0.128 0.000 0.944 74 D HN 0.137 nan 8.370 nan 0.000 0.447 75 L N 0.849 121.737 121.223 -0.559 0.000 2.013 75 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 75 L C 2.235 178.792 176.870 -0.522 0.000 1.073 75 L CA 2.259 56.503 54.840 -0.992 0.000 0.753 75 L CB -1.309 40.405 42.059 -0.575 0.000 0.890 75 L HN 0.015 nan 8.230 nan 0.000 0.432 76 A N 0.378 123.019 122.820 -0.299 0.000 1.933 76 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 76 A C 2.447 179.936 177.584 -0.157 0.000 1.175 76 A CA 1.643 53.565 52.037 -0.192 0.000 0.628 76 A CB -0.678 18.233 19.000 -0.147 0.000 0.814 76 A HN 0.591 nan 8.150 nan 0.000 0.444 77 R N -0.002 120.407 120.500 -0.153 0.000 2.122 77 R HA -0.279 4.061 4.340 -0.000 0.000 0.236 77 R C 2.110 178.359 176.300 -0.086 0.000 1.129 77 R CA 2.369 58.413 56.100 -0.093 0.000 0.925 77 R CB -0.525 29.737 30.300 -0.064 0.000 0.850 77 R HN 0.486 nan 8.270 nan 0.000 0.431 78 E N 0.741 120.872 120.200 -0.115 0.000 2.055 78 E HA -0.242 4.108 4.350 -0.000 0.000 0.209 78 E C 2.116 178.684 176.600 -0.053 0.000 1.036 78 E CA 2.302 58.668 56.400 -0.056 0.000 0.849 78 E CB -0.629 29.042 29.700 -0.049 0.000 0.767 78 E HN 0.489 nan 8.360 nan 0.000 0.461 79 L N -0.112 121.056 121.223 -0.092 0.000 2.151 79 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 79 L C 2.713 179.562 176.870 -0.035 0.000 1.084 79 L CA 1.852 56.657 54.840 -0.058 0.000 0.764 79 L CB -0.438 41.576 42.059 -0.074 0.000 0.891 79 L HN 0.226 nan 8.230 nan 0.000 0.435 80 R N -0.230 120.246 120.500 -0.040 0.000 2.090 80 R HA -0.095 4.245 4.340 -0.000 0.000 0.228 80 R C 2.223 178.514 176.300 -0.015 0.000 1.110 80 R CA 1.023 57.108 56.100 -0.026 0.000 0.973 80 R CB -0.315 29.968 30.300 -0.029 0.000 0.869 80 R HN 0.348 nan 8.270 nan 0.000 0.440 81 I N 1.139 121.702 120.570 -0.012 0.000 2.181 81 I HA -0.310 3.860 4.170 -0.000 0.000 0.247 81 I C 0.958 177.073 176.117 -0.002 0.000 1.081 81 I CA 1.228 62.525 61.300 -0.004 0.000 1.340 81 I CB -0.377 37.625 38.000 0.003 0.000 1.036 81 I HN 0.098 nan 8.210 nan 0.000 0.417 82 R N 1.657 122.156 120.500 -0.002 0.000 2.698 82 R HA -0.048 4.292 4.340 -0.000 0.000 0.266 82 R C 0.533 176.831 176.300 -0.005 0.000 1.026 82 R CA 0.367 56.467 56.100 -0.001 0.000 1.102 82 R CB 0.213 30.515 30.300 0.002 0.000 0.978 82 R HN 0.233 nan 8.270 nan 0.000 0.436 83 D N 0.907 121.303 120.400 -0.005 0.000 2.149 83 D HA -0.067 4.573 4.640 -0.000 0.000 0.206 83 D C 1.189 177.482 176.300 -0.012 0.000 0.967 83 D CA 0.874 54.869 54.000 -0.009 0.000 0.848 83 D CB 0.045 40.840 40.800 -0.008 0.000 0.998 83 D HN 0.465 nan 8.370 nan 0.000 0.474 84 N N 0.473 119.167 118.700 -0.011 0.000 2.443 84 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 84 N C -0.030 175.473 175.510 -0.011 0.000 1.037 84 N CA 0.328 53.370 53.050 -0.013 0.000 0.896 84 N CB 0.216 38.697 38.487 -0.010 0.000 0.959 84 N HN 0.086 nan 8.380 nan 0.000 0.442 85 V N 2.564 122.474 119.914 -0.008 0.000 2.313 85 V HA 0.133 4.253 4.120 -0.000 0.000 0.252 85 V C 1.329 177.410 176.094 -0.022 0.000 1.112 85 V CA -0.035 62.260 62.300 -0.009 0.000 0.984 85 V CB 0.318 32.140 31.823 -0.001 0.000 1.157 85 V HN 0.103 nan 8.190 nan 0.000 0.493 86 R N 2.849 123.325 120.500 -0.040 0.000 2.210 86 R HA 0.246 4.586 4.340 -0.000 0.000 0.203 86 R C 0.965 177.238 176.300 -0.044 0.000 1.010 86 R CA 0.288 56.360 56.100 -0.047 0.000 1.008 86 R CB 0.440 30.698 30.300 -0.070 0.000 0.923 86 R HN 0.510 nan 8.270 nan 0.000 0.469 87 R N 0.523 120.993 120.500 -0.050 0.000 2.678 87 R HA 0.219 4.559 4.340 -0.000 0.000 0.267 87 R C -1.974 174.320 176.300 -0.010 0.000 1.173 87 R CA -0.267 55.816 56.100 -0.027 0.000 1.061 87 R CB 1.593 31.874 30.300 -0.032 0.000 1.262 87 R HN -0.125 nan 8.270 nan 0.000 0.427 88 V N 4.929 124.847 119.914 0.006 0.000 2.769 88 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 88 V C -0.213 175.895 176.094 0.023 0.000 1.061 88 V CA -0.815 61.495 62.300 0.017 0.000 0.931 88 V CB 1.974 33.794 31.823 -0.005 0.000 1.010 88 V HN 0.847 nan 8.190 nan 0.000 0.433 89 M N 4.171 123.793 119.600 0.037 0.000 2.421 89 M HA 0.719 5.199 4.480 -0.000 0.000 0.287 89 M C -2.004 174.299 176.300 0.005 0.000 1.183 89 M CA -0.579 54.738 55.300 0.028 0.000 0.916 89 M CB 2.255 34.899 32.600 0.072 0.000 1.701 89 M HN 0.550 nan 8.290 nan 0.000 0.470 90 V N 2.292 122.177 119.914 -0.047 0.000 2.483 90 V HA 0.802 4.922 4.120 -0.000 0.000 0.297 90 V C -1.098 174.933 176.094 -0.105 0.000 1.027 90 V CA -0.742 61.495 62.300 -0.105 0.000 0.855 90 V CB 1.281 32.964 31.823 -0.233 0.000 0.995 90 V HN 0.597 nan 8.190 nan 0.000 0.424 91 V N 4.102 123.998 119.914 -0.031 0.000 2.407 91 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 91 V C 0.433 176.582 176.094 0.092 0.000 1.018 91 V CA -0.937 61.372 62.300 0.015 0.000 0.842 91 V CB 1.658 33.524 31.823 0.072 0.000 0.996 91 V HN 0.906 nan 8.190 nan 0.000 0.426 92 K N 2.653 123.120 120.400 0.112 0.000 2.511 92 K HA 0.040 4.360 4.320 -0.000 0.000 0.277 92 K C 0.569 177.291 176.600 0.203 0.000 1.025 92 K CA 0.144 56.615 56.287 0.306 0.000 1.112 92 K CB 0.242 32.878 32.500 0.227 0.000 0.859 92 K HN 0.744 nan 8.250 nan 0.000 0.485 93 S N 3.229 119.045 115.700 0.193 0.000 2.563 93 S HA -0.061 4.409 4.470 -0.000 0.000 0.294 93 S C 0.111 174.775 174.600 0.107 0.000 1.279 93 S CA 0.086 58.363 58.200 0.129 0.000 1.069 93 S CB 0.379 63.627 63.200 0.080 0.000 0.828 93 S HN 0.392 nan 8.310 nan 0.000 0.497 94 Q N 1.108 120.974 119.800 0.110 0.000 2.413 94 Q HA 0.349 4.689 4.340 -0.000 0.000 0.276 94 Q C -1.152 174.904 176.000 0.094 0.000 1.099 94 Q CA -1.140 54.718 55.803 0.092 0.000 0.814 94 Q CB 1.458 30.250 28.738 0.090 0.000 1.379 94 Q HN 0.555 nan 8.270 nan 0.000 0.436 95 E N 2.177 122.428 120.200 0.085 0.000 2.360 95 E HA 0.151 4.501 4.350 -0.000 0.000 0.269 95 E C -2.190 174.476 176.600 0.111 0.000 1.022 95 E CA -1.711 54.742 56.400 0.088 0.000 0.887 95 E CB -0.348 29.401 29.700 0.081 0.000 0.990 95 E HN 0.231 nan 8.360 nan 0.000 0.426 96 P HA 0.013 nan 4.420 nan 0.000 0.267 96 P C -1.082 176.286 177.300 0.113 0.000 1.328 96 P CA -0.273 62.881 63.100 0.090 0.000 0.990 96 P CB -0.208 31.518 31.700 0.043 0.000 1.168 97 F N 5.130 125.088 119.950 0.013 0.000 2.462 97 F HA 0.160 4.687 4.527 0.000 0.000 0.360 97 F C 0.048 175.851 175.800 0.004 0.000 1.134 97 F CA -0.526 57.479 58.000 0.009 0.000 1.148 97 F CB -0.021 38.985 39.000 0.011 0.000 1.147 97 F HN 0.122 nan 8.300 nan 0.000 0.550 98 L N 5.245 126.152 121.223 -0.526 0.000 2.671 98 L HA 0.754 5.094 4.340 -0.000 0.000 0.188 98 L C 0.147 176.633 176.870 -0.641 0.000 1.165 98 L CA -0.293 54.269 54.840 -0.463 0.000 0.926 98 L CB -0.076 41.829 42.059 -0.257 0.000 1.664 98 L HN 0.697 nan 8.230 nan 0.000 0.512 99 A N -0.515 122.098 122.820 -0.345 0.000 2.582 99 A HA 0.518 4.838 4.320 -0.000 0.000 0.297 99 A C -1.470 176.026 177.584 -0.147 0.000 1.059 99 A CA -0.691 51.195 52.037 -0.251 0.000 0.705 99 A CB 0.861 19.750 19.000 -0.186 0.000 1.279 99 A HN 0.613 nan 8.150 nan 0.000 0.404 100 N N -0.510 118.125 118.700 -0.108 0.000 2.385 100 N HA 0.122 4.862 4.740 -0.000 0.000 0.290 100 N C -0.276 175.191 175.510 -0.072 0.000 1.440 100 N CA 1.658 54.664 53.050 -0.072 0.000 0.633 100 N CB -0.883 37.569 38.487 -0.060 0.000 0.927 100 N HN 2.373 nan 8.380 nan 0.000 0.496 101 A N 0.000 122.783 122.820 -0.061 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 101 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486