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 3d1p_1_A DATA FIRST_RESID 20 DATA SEQUENCE SNIQSYSFED XKRIVGKHDP NVVLVDVREP SEYSIVHIPA SINVPYRSHP DATA SEQUENCE DAFALDPLEF EKQIGIPKPD SAKELIFYCA SGKRGGEAQK VASSHGYSNT DATA SEQUENCE SLYPGSXNDW VSHGGDKLDL 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.590 174.600 -0.016 0.000 1.055 20 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 20 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 21 N N 0.730 119.418 118.700 -0.020 0.000 2.407 21 N HA 0.226 5.019 4.740 0.089 0.000 0.250 21 N C -0.108 175.379 175.510 -0.037 0.000 1.236 21 N CA -0.050 52.984 53.050 -0.027 0.000 0.879 21 N CB 0.042 38.512 38.487 -0.027 0.000 1.088 21 N HN 0.619 nan 8.380 nan 0.000 0.450 22 I N 1.930 122.475 120.570 -0.042 0.000 2.683 22 I HA -0.093 4.130 4.170 0.089 0.000 0.286 22 I C 0.765 176.827 176.117 -0.091 0.000 1.175 22 I CA 0.045 61.314 61.300 -0.052 0.000 1.429 22 I CB 0.447 38.419 38.000 -0.047 0.000 1.371 22 I HN 0.585 nan 8.210 nan 0.000 0.569 23 Q N 5.215 124.940 119.800 -0.125 0.000 2.300 23 Q HA 0.169 4.562 4.340 0.089 0.000 0.280 23 Q C -0.933 174.840 176.000 -0.378 0.000 1.033 23 Q CA 0.609 56.261 55.803 -0.252 0.000 0.903 23 Q CB 0.789 29.360 28.738 -0.278 0.000 1.195 23 Q HN 0.670 nan 8.270 nan 0.000 0.386 24 S N 3.058 118.513 115.700 -0.409 0.000 2.568 24 S HA 0.666 5.189 4.470 0.089 0.000 0.293 24 S C -1.593 172.772 174.600 -0.392 0.000 1.089 24 S CA -0.475 57.528 58.200 -0.327 0.000 0.945 24 S CB 0.667 63.819 63.200 -0.081 0.000 1.077 24 S HN 0.503 nan 8.310 nan 0.000 0.485 25 Y N 1.122 121.479 120.300 0.095 0.000 2.425 25 Y HA 0.480 5.082 4.550 0.086 0.000 0.344 25 Y C 0.773 176.739 175.900 0.111 0.000 0.969 25 Y CA -1.071 57.055 58.100 0.043 0.000 1.052 25 Y CB 1.453 39.882 38.460 -0.052 0.000 1.215 25 Y HN 0.710 nan 8.280 nan 0.000 0.451 26 S N 1.797 117.635 115.700 0.230 0.000 2.634 26 S HA 0.155 4.678 4.470 0.089 0.000 0.261 26 S C 0.986 175.662 174.600 0.128 0.000 1.271 26 S CA -0.470 57.851 58.200 0.202 0.000 0.985 26 S CB 0.402 63.676 63.200 0.124 0.000 0.968 26 S HN 0.644 nan 8.310 nan 0.000 0.568 27 F N 1.483 121.435 119.950 0.002 0.000 2.065 27 F HA -0.111 4.468 4.527 0.086 0.000 0.298 27 F C 2.417 178.132 175.800 -0.142 0.000 1.112 27 F CA 2.240 60.169 58.000 -0.118 0.000 1.212 27 F CB -0.546 38.151 39.000 -0.506 0.000 0.975 27 F HN 0.650 nan 8.300 nan 0.000 0.476 28 E N 0.540 120.600 120.200 -0.232 0.000 2.110 28 E HA -0.140 4.263 4.350 0.089 0.000 0.193 28 E C 0.783 177.215 176.600 -0.279 0.000 0.988 28 E CA 0.962 57.181 56.400 -0.301 0.000 0.804 28 E CB -0.740 28.904 29.700 -0.094 0.000 0.745 28 E HN 0.473 nan 8.360 nan 0.000 0.458 32 R N 1.200 121.544 120.500 -0.259 0.000 2.090 32 R HA 0.113 4.506 4.340 0.089 0.000 0.228 32 R C 2.241 178.404 176.300 -0.229 0.000 1.110 32 R CA 1.292 57.267 56.100 -0.208 0.000 0.973 32 R CB -0.133 30.058 30.300 -0.182 0.000 0.869 32 R HN 0.163 nan 8.270 nan 0.000 0.440 33 I N 0.391 120.780 120.570 -0.301 0.000 2.163 33 I HA -0.282 3.942 4.170 0.089 0.000 0.243 33 I C 2.286 178.224 176.117 -0.299 0.000 1.085 33 I CA 1.231 62.339 61.300 -0.319 0.000 1.347 33 I CB -0.278 37.455 38.000 -0.446 0.000 1.044 33 I HN -0.042 nan 8.210 nan 0.000 0.408 34 V N 0.987 120.723 119.914 -0.298 0.000 2.332 34 V HA -0.251 3.922 4.120 0.089 0.000 0.248 34 V C 2.524 178.325 176.094 -0.489 0.000 1.055 34 V CA 2.248 64.355 62.300 -0.322 0.000 1.038 34 V CB -1.407 30.311 31.823 -0.176 0.000 0.651 34 V HN 0.604 nan 8.190 nan 0.000 0.450 35 G N -0.661 107.954 108.800 -0.309 0.000 2.471 35 G HA2 -0.199 3.814 3.960 0.089 0.000 0.219 35 G HA3 -0.199 3.814 3.960 0.089 0.000 0.219 35 G C 1.599 176.388 174.900 -0.185 0.000 1.125 35 G CA 0.475 45.432 45.100 -0.238 0.000 0.775 35 G HN 0.497 nan 8.290 nan 0.000 0.548 36 K N -0.517 119.759 120.400 -0.207 0.000 2.296 36 K HA 0.013 4.386 4.320 0.089 0.000 0.200 36 K C 0.372 176.960 176.600 -0.019 0.000 1.048 36 K CA 0.176 56.410 56.287 -0.088 0.000 0.966 36 K CB -0.021 32.422 32.500 -0.095 0.000 0.754 36 K HN 0.352 nan 8.250 nan 0.000 0.466 37 H N 1.205 120.249 119.070 -0.042 0.000 2.626 37 H HA -0.177 4.432 4.556 0.089 0.000 0.317 37 H C -0.429 174.882 175.328 -0.028 0.000 1.140 37 H CA 0.568 56.598 56.048 -0.030 0.000 1.134 37 H CB -1.702 28.050 29.762 -0.017 0.000 1.486 37 H HN 0.343 nan 8.280 nan 0.000 0.417 38 D N 2.023 122.424 120.400 0.002 0.000 2.371 38 D HA 0.046 4.739 4.640 0.089 0.000 0.256 38 D C -0.852 175.456 176.300 0.013 0.000 1.193 38 D CA -1.666 52.336 54.000 0.002 0.000 0.881 38 D CB 1.147 41.927 40.800 -0.033 0.000 1.143 38 D HN 0.179 nan 8.370 nan 0.000 0.473 39 P HA -0.096 nan 4.420 nan 0.000 0.226 39 P C 0.489 177.797 177.300 0.013 0.000 1.153 39 P CA 0.640 63.753 63.100 0.021 0.000 0.777 39 P CB 0.162 31.873 31.700 0.019 0.000 0.794 40 N N -0.355 118.350 118.700 0.009 0.000 2.389 40 N HA 0.105 4.898 4.740 0.089 0.000 0.260 40 N C -0.834 174.681 175.510 0.009 0.000 1.191 40 N CA -0.260 52.797 53.050 0.012 0.000 0.885 40 N CB 0.442 38.938 38.487 0.015 0.000 1.162 40 N HN -0.114 nan 8.380 nan 0.000 0.512 41 V N 0.822 120.733 119.914 -0.005 0.000 2.604 41 V HA 0.448 4.621 4.120 0.089 0.000 0.305 41 V C -0.346 175.732 176.094 -0.028 0.000 1.043 41 V CA -0.795 61.493 62.300 -0.020 0.000 0.888 41 V CB 2.095 33.889 31.823 -0.048 0.000 0.995 41 V HN -0.018 nan 8.190 nan 0.000 0.429 42 V N 5.737 125.623 119.914 -0.046 0.000 2.444 42 V HA 0.449 4.623 4.120 0.089 0.000 0.294 42 V C -0.595 175.434 176.094 -0.109 0.000 1.022 42 V CA -0.620 61.639 62.300 -0.067 0.000 0.850 42 V CB 1.635 33.412 31.823 -0.076 0.000 0.992 42 V HN 0.587 nan 8.190 nan 0.000 0.426 43 L N 5.831 127.017 121.223 -0.063 0.000 2.260 43 L HA 0.441 4.834 4.340 0.089 0.000 0.289 43 L C -0.043 176.752 176.870 -0.125 0.000 1.057 43 L CA 0.258 55.096 54.840 -0.004 0.000 0.811 43 L CB 1.561 43.687 42.059 0.112 0.000 1.184 43 L HN 0.462 nan 8.230 nan 0.000 0.429 44 V N 2.964 122.661 119.914 -0.361 0.000 2.294 44 V HA 0.264 4.438 4.120 0.089 0.000 0.272 44 V C -0.232 175.437 176.094 -0.707 0.000 1.027 44 V CA -0.754 61.252 62.300 -0.489 0.000 0.823 44 V CB 1.187 32.535 31.823 -0.793 0.000 1.030 44 V HN 0.583 nan 8.190 nan 0.000 0.457 45 D N 4.145 124.202 120.400 -0.571 0.000 2.359 45 D HA 0.212 4.905 4.640 0.089 0.000 0.230 45 D C 0.659 176.833 176.300 -0.210 0.000 1.118 45 D CA -0.244 53.412 54.000 -0.574 0.000 0.844 45 D CB 2.078 42.821 40.800 -0.096 0.000 1.059 45 D HN 0.439 nan 8.370 nan 0.000 0.493 46 V N 2.107 121.954 119.914 -0.111 0.000 3.342 46 V HA 0.362 4.535 4.120 0.089 0.000 0.322 46 V C 0.875 177.028 176.094 0.097 0.000 1.370 46 V CA -0.498 61.837 62.300 0.058 0.000 1.170 46 V CB -0.671 31.259 31.823 0.178 0.000 1.101 46 V HN 0.255 nan 8.190 nan 0.000 0.442 47 R N 1.122 121.674 120.500 0.088 0.000 2.801 47 R HA 0.269 4.663 4.340 0.089 0.000 0.273 47 R C 0.302 176.662 176.300 0.100 0.000 1.080 47 R CA -0.312 55.862 56.100 0.123 0.000 1.197 47 R CB 0.348 30.751 30.300 0.171 0.000 1.109 47 R HN 0.406 nan 8.270 nan 0.000 0.535 48 E N 1.241 121.502 120.200 0.101 0.000 2.392 48 E HA 0.016 4.419 4.350 0.089 0.000 0.259 48 E C -1.644 175.016 176.600 0.098 0.000 1.108 48 E CA -1.774 54.672 56.400 0.077 0.000 0.916 48 E CB 0.226 29.964 29.700 0.063 0.000 0.989 48 E HN 0.349 nan 8.360 nan 0.000 0.432 49 P HA -0.173 nan 4.420 nan 0.000 0.216 49 P C 1.366 178.761 177.300 0.158 0.000 1.150 49 P CA 1.852 65.012 63.100 0.100 0.000 0.837 49 P CB 0.161 31.890 31.700 0.048 0.000 0.786 50 S N -0.310 115.458 115.700 0.113 0.000 2.368 50 S HA -0.198 4.325 4.470 0.089 0.000 0.225 50 S C 1.884 176.560 174.600 0.127 0.000 1.030 50 S CA 1.197 59.460 58.200 0.105 0.000 0.999 50 S CB -1.295 61.948 63.200 0.072 0.000 0.844 50 S HN 0.218 nan 8.310 nan 0.000 0.459 51 E N 0.225 120.508 120.200 0.139 0.000 2.077 51 E HA -0.150 4.253 4.350 0.089 0.000 0.193 51 E C 1.899 178.621 176.600 0.203 0.000 0.989 51 E CA 1.442 57.933 56.400 0.152 0.000 0.800 51 E CB -0.341 29.449 29.700 0.149 0.000 0.746 51 E HN 0.738 nan 8.360 nan 0.000 0.452 52 Y N 1.499 121.862 120.300 0.105 0.000 2.242 52 Y HA -0.214 4.382 4.550 0.076 0.000 0.291 52 Y C 2.506 178.547 175.900 0.235 0.000 1.137 52 Y CA 1.604 59.785 58.100 0.135 0.000 1.181 52 Y CB -0.150 38.332 38.460 0.038 0.000 0.989 52 Y HN 0.030 nan 8.280 nan 0.000 0.527 53 S N -0.440 115.395 115.700 0.226 0.000 2.447 53 S HA -0.109 4.414 4.470 0.089 0.000 0.233 53 S C 1.717 176.388 174.600 0.119 0.000 1.006 53 S CA 1.285 59.598 58.200 0.189 0.000 0.957 53 S CB -0.510 62.796 63.200 0.176 0.000 0.773 53 S HN 0.439 nan 8.310 nan 0.000 0.507 54 I N 0.579 121.190 120.570 0.068 0.000 2.729 54 I HA 0.313 4.536 4.170 0.089 0.000 0.256 54 I C 0.810 176.885 176.117 -0.070 0.000 1.115 54 I CA 0.530 61.837 61.300 0.012 0.000 1.446 54 I CB -0.410 37.607 38.000 0.028 0.000 1.176 54 I HN 0.268 nan 8.210 nan 0.000 0.446 55 V N 3.975 123.859 119.914 -0.051 0.000 2.407 55 V HA 0.429 4.602 4.120 0.089 0.000 0.291 55 V C -0.875 175.178 176.094 -0.067 0.000 1.018 55 V CA -0.338 61.918 62.300 -0.074 0.000 0.842 55 V CB 1.050 32.905 31.823 0.053 0.000 0.996 55 V HN 0.498 nan 8.190 nan 0.000 0.426 56 H N 4.641 123.634 119.070 -0.128 0.000 3.008 56 H HA 0.515 5.115 4.556 0.074 0.000 0.354 56 H C -1.092 174.180 175.328 -0.094 0.000 1.252 56 H CA -1.156 54.773 56.048 -0.198 0.000 1.117 56 H CB 1.676 31.017 29.762 -0.701 0.000 1.857 56 H HN 0.481 nan 8.280 nan 0.000 0.547 57 I N 2.237 122.832 120.570 0.042 0.000 2.556 57 I HA 0.101 4.324 4.170 0.089 0.000 0.284 57 I C -2.164 174.028 176.117 0.126 0.000 1.114 57 I CA -1.665 59.584 61.300 -0.086 0.000 1.418 57 I CB 0.652 38.406 38.000 -0.409 0.000 1.394 57 I HN 0.249 nan 8.210 nan 0.000 0.552 58 P HA -0.012 nan 4.420 nan 0.000 0.265 58 P C 0.371 177.756 177.300 0.141 0.000 1.193 58 P CA 0.488 63.682 63.100 0.157 0.000 0.765 58 P CB 0.786 32.561 31.700 0.126 0.000 0.823 59 A N 1.537 124.454 122.820 0.161 0.000 3.383 59 A HA -0.202 4.171 4.320 0.089 0.000 0.264 59 A C 0.916 178.561 177.584 0.102 0.000 1.154 59 A CA 1.301 53.410 52.037 0.121 0.000 1.179 59 A CB -2.871 16.197 19.000 0.114 0.000 1.133 59 A HN 0.662 nan 8.150 nan 0.000 0.933 60 S N 0.034 115.816 115.700 0.138 0.000 2.589 60 S HA 0.632 5.155 4.470 0.089 0.000 0.265 60 S C 0.498 175.162 174.600 0.107 0.000 1.342 60 S CA -0.074 58.205 58.200 0.132 0.000 1.005 60 S CB 0.872 64.212 63.200 0.232 0.000 0.909 60 S HN 1.780 nan 8.310 nan 0.000 0.555 61 I N -1.033 119.545 120.570 0.014 0.000 2.750 61 I HA 0.547 4.770 4.170 0.089 0.000 0.308 61 I C -0.338 175.629 176.117 -0.251 0.000 1.016 61 I CA -0.976 60.273 61.300 -0.086 0.000 1.098 61 I CB 1.674 39.644 38.000 -0.049 0.000 1.279 61 I HN 0.762 nan 8.210 nan 0.000 0.454 62 N N 3.830 122.237 118.700 -0.488 0.000 2.446 62 N HA 0.488 5.281 4.740 0.089 0.000 0.265 62 N C -1.561 173.756 175.510 -0.321 0.000 0.975 62 N CA -0.514 52.147 53.050 -0.650 0.000 0.928 62 N CB 1.905 39.594 38.487 -1.330 0.000 1.160 62 N HN 0.561 nan 8.380 nan 0.000 0.495 63 V N 4.901 124.718 119.914 -0.161 0.000 2.383 63 V HA 0.314 4.487 4.120 0.089 0.000 0.264 63 V C -2.336 173.766 176.094 0.013 0.000 1.001 63 V CA -1.495 60.755 62.300 -0.085 0.000 0.828 63 V CB 0.756 32.622 31.823 0.072 0.000 1.069 63 V HN 0.664 nan 8.190 nan 0.000 0.451 64 P HA 0.018 nan 4.420 nan 0.000 0.263 64 P C 0.083 177.468 177.300 0.142 0.000 1.195 64 P CA 0.354 63.503 63.100 0.081 0.000 0.762 64 P CB 0.578 32.330 31.700 0.088 0.000 0.799 65 Y N 5.198 125.534 120.300 0.060 0.000 2.206 65 Y HA -0.070 4.529 4.550 0.081 0.000 0.292 65 Y C 2.218 178.131 175.900 0.022 0.000 1.123 65 Y CA 1.410 59.547 58.100 0.062 0.000 1.142 65 Y CB -0.096 38.402 38.460 0.064 0.000 1.006 65 Y HN 0.182 nan 8.280 nan 0.000 0.518 66 R N -0.271 120.208 120.500 -0.035 0.000 2.083 66 R HA -0.153 4.241 4.340 0.089 0.000 0.237 66 R C 2.345 178.518 176.300 -0.212 0.000 1.137 66 R CA 1.985 58.013 56.100 -0.120 0.000 0.951 66 R CB -0.437 29.858 30.300 -0.008 0.000 0.851 66 R HN 0.477 nan 8.270 nan 0.000 0.434 67 S N -1.041 114.541 115.700 -0.197 0.000 2.524 67 S HA 0.032 4.555 4.470 0.089 0.000 0.216 67 S C 0.504 174.700 174.600 -0.673 0.000 0.987 67 S CA 0.065 58.050 58.200 -0.358 0.000 0.909 67 S CB 0.295 63.318 63.200 -0.295 0.000 0.781 67 S HN 0.310 nan 8.310 nan 0.000 0.521 68 H N 1.267 120.215 119.070 -0.203 0.000 2.597 68 H HA 0.279 4.886 4.556 0.085 0.000 0.225 68 H C -2.353 172.824 175.328 -0.251 0.000 1.422 68 H CA -1.226 54.690 56.048 -0.220 0.000 1.335 68 H CB 1.050 30.670 29.762 -0.238 0.000 1.783 68 H HN 0.303 nan 8.280 nan 0.000 0.513 69 P HA -0.117 nan 4.420 nan 0.000 0.221 69 P C 0.928 178.162 177.300 -0.110 0.000 1.150 69 P CA 1.088 63.875 63.100 -0.522 0.000 0.800 69 P CB 0.364 31.636 31.700 -0.714 0.000 0.787 70 D N -0.363 119.987 120.400 -0.083 0.000 2.340 70 D HA 0.075 4.769 4.640 0.089 0.000 0.220 70 D C 1.661 177.938 176.300 -0.037 0.000 1.039 70 D CA 0.200 54.173 54.000 -0.044 0.000 0.866 70 D CB -0.604 40.159 40.800 -0.063 0.000 0.913 70 D HN 0.051 nan 8.370 nan 0.000 0.523 71 A N 0.741 123.532 122.820 -0.050 0.000 1.892 71 A HA -0.176 4.197 4.320 0.089 0.000 0.218 71 A C 1.644 179.181 177.584 -0.078 0.000 1.188 71 A CA 0.995 52.906 52.037 -0.210 0.000 0.631 71 A CB -1.168 17.580 19.000 -0.420 0.000 0.822 71 A HN 0.248 nan 8.150 nan 0.000 0.447 72 F N -0.513 119.550 119.950 0.187 0.000 2.802 72 F HA 0.227 4.804 4.527 0.084 0.000 0.300 72 F C 2.155 178.028 175.800 0.121 0.000 1.168 72 F CA 0.530 58.670 58.000 0.233 0.000 1.433 72 F CB 0.027 39.125 39.000 0.164 0.000 1.115 72 F HN 0.259 nan 8.300 nan 0.000 0.582 73 A N -0.498 122.317 122.820 -0.008 0.000 2.308 73 A HA 0.302 4.675 4.320 0.089 0.000 0.217 73 A C 0.791 178.366 177.584 -0.015 0.000 1.216 73 A CA -0.115 51.756 52.037 -0.277 0.000 0.864 73 A CB -0.285 18.319 19.000 -0.661 0.000 0.902 73 A HN 0.165 nan 8.150 nan 0.000 0.499 74 L N 1.375 122.645 121.223 0.078 0.000 2.395 74 L HA 0.285 4.678 4.340 0.089 0.000 0.269 74 L C 0.199 177.150 176.870 0.135 0.000 1.133 74 L CA -0.860 54.039 54.840 0.098 0.000 0.812 74 L CB 0.757 42.875 42.059 0.100 0.000 1.125 74 L HN 0.456 nan 8.230 nan 0.000 0.452 75 D N 1.854 122.309 120.400 0.092 0.000 2.361 75 D HA 0.077 4.770 4.640 0.089 0.000 0.239 75 D C -2.080 174.271 176.300 0.084 0.000 1.200 75 D CA -1.316 52.728 54.000 0.073 0.000 0.915 75 D CB 0.367 41.196 40.800 0.048 0.000 1.170 75 D HN 0.168 nan 8.370 nan 0.000 0.444 76 P HA -0.121 nan 4.420 nan 0.000 0.215 76 P C 1.501 178.840 177.300 0.065 0.000 1.153 76 P CA 1.125 64.240 63.100 0.024 0.000 0.853 76 P CB 0.054 31.745 31.700 -0.016 0.000 0.788 77 L N -0.797 120.454 121.223 0.047 0.000 2.017 77 L HA -0.183 4.210 4.340 0.089 0.000 0.208 77 L C 2.600 179.499 176.870 0.049 0.000 1.073 77 L CA 1.584 56.448 54.840 0.040 0.000 0.745 77 L CB -0.885 41.187 42.059 0.023 0.000 0.894 77 L HN -0.047 nan 8.230 nan 0.000 0.432 78 E N 0.061 120.292 120.200 0.052 0.000 2.150 78 E HA -0.239 4.164 4.350 0.089 0.000 0.193 78 E C 1.975 178.592 176.600 0.028 0.000 0.985 78 E CA 1.066 57.484 56.400 0.030 0.000 0.814 78 E CB -0.275 29.439 29.700 0.023 0.000 0.752 78 E HN 0.341 nan 8.360 nan 0.000 0.466 79 F N 1.239 121.141 119.950 -0.080 0.000 2.095 79 F HA -0.210 4.370 4.527 0.088 0.000 0.298 79 F C 2.277 177.993 175.800 -0.139 0.000 1.104 79 F CA 2.184 60.106 58.000 -0.131 0.000 1.232 79 F CB -0.148 38.774 39.000 -0.130 0.000 0.987 79 F HN 0.128 nan 8.300 nan 0.000 0.475 80 E N 0.312 120.635 120.200 0.204 0.000 2.077 80 E HA -0.243 4.160 4.350 0.089 0.000 0.193 80 E C 2.133 178.715 176.600 -0.030 0.000 0.989 80 E CA 1.606 58.063 56.400 0.096 0.000 0.800 80 E CB -0.122 29.625 29.700 0.079 0.000 0.746 80 E HN 0.404 nan 8.360 nan 0.000 0.452 81 K N -0.305 120.073 120.400 -0.036 0.000 2.057 81 K HA -0.155 4.218 4.320 0.089 0.000 0.207 81 K C 2.372 178.905 176.600 -0.111 0.000 1.049 81 K CA 1.400 57.652 56.287 -0.057 0.000 0.931 81 K CB -0.013 32.465 32.500 -0.035 0.000 0.714 81 K HN 0.169 nan 8.250 nan 0.000 0.440 82 Q N -0.009 119.681 119.800 -0.182 0.000 2.096 82 Q HA 0.001 4.395 4.340 0.089 0.000 0.197 82 Q C 2.042 177.764 176.000 -0.465 0.000 0.964 82 Q CA 0.964 56.618 55.803 -0.249 0.000 0.838 82 Q CB 0.215 28.803 28.738 -0.250 0.000 0.906 82 Q HN 0.305 nan 8.270 nan 0.000 0.444 83 I N -1.636 118.580 120.570 -0.590 0.000 3.265 83 I HA 0.151 4.374 4.170 0.089 0.000 0.282 83 I C 1.346 177.256 176.117 -0.345 0.000 1.207 83 I CA 1.111 62.008 61.300 -0.672 0.000 1.449 83 I CB -0.512 36.898 38.000 -0.984 0.000 1.121 83 I HN 0.300 nan 8.210 nan 0.000 0.442 84 G N 2.583 111.257 108.800 -0.210 0.000 2.176 84 G HA2 -0.234 3.779 3.960 0.089 0.000 0.253 84 G HA3 -0.234 3.779 3.960 0.089 0.000 0.253 84 G C 0.384 175.254 174.900 -0.049 0.000 0.979 84 G CA 0.457 45.494 45.100 -0.105 0.000 0.641 84 G HN 0.486 nan 8.290 nan 0.000 0.530 85 I N -3.203 117.362 120.570 -0.008 0.000 3.042 85 I HA 0.810 5.034 4.170 0.089 0.000 0.310 85 I C -2.833 173.377 176.117 0.154 0.000 1.117 85 I CA -3.378 57.954 61.300 0.054 0.000 1.003 85 I CB 2.001 40.024 38.000 0.038 0.000 1.228 85 I HN -0.153 nan 8.210 nan 0.000 0.443 86 P HA 0.096 nan 4.420 nan 0.000 0.271 86 P C -1.200 176.020 177.300 -0.133 0.000 1.218 86 P CA -0.335 62.779 63.100 0.025 0.000 0.780 86 P CB 0.505 32.196 31.700 -0.014 0.000 0.901 87 K N 4.128 124.294 120.400 -0.391 0.000 2.447 87 K HA 0.139 4.512 4.320 0.089 0.000 0.281 87 K C -2.110 174.240 176.600 -0.415 0.000 1.031 87 K CA -1.274 54.403 56.287 -1.017 0.000 1.019 87 K CB -0.524 31.534 32.500 -0.738 0.000 0.918 87 K HN 0.305 nan 8.250 nan 0.000 0.476 88 P HA -0.068 nan 4.420 nan 0.000 0.267 88 P C -1.017 176.361 177.300 0.129 0.000 1.200 88 P CA -0.138 62.970 63.100 0.012 0.000 0.772 88 P CB 0.455 32.227 31.700 0.120 0.000 0.855 89 D N 1.211 121.660 120.400 0.083 0.000 2.401 89 D HA -0.038 4.656 4.640 0.089 0.000 0.254 89 D C 0.965 177.333 176.300 0.113 0.000 1.192 89 D CA 0.327 54.359 54.000 0.053 0.000 0.885 89 D CB 0.578 41.394 40.800 0.026 0.000 1.147 89 D HN 0.255 nan 8.370 nan 0.000 0.478 90 S N 2.796 118.459 115.700 -0.061 0.000 2.507 90 S HA -0.071 4.453 4.470 0.089 0.000 0.235 90 S C 1.751 176.340 174.600 -0.019 0.000 0.988 90 S CA 0.507 58.587 58.200 -0.199 0.000 0.944 90 S CB -0.052 62.778 63.200 -0.617 0.000 0.762 90 S HN 0.478 nan 8.310 nan 0.000 0.526 91 A N 1.230 124.051 122.820 0.000 0.000 2.119 91 A HA 0.188 4.562 4.320 0.089 0.000 0.216 91 A C 1.089 178.703 177.584 0.049 0.000 1.152 91 A CA 0.265 52.312 52.037 0.017 0.000 0.708 91 A CB -0.157 18.845 19.000 0.004 0.000 0.805 91 A HN 0.547 nan 8.150 nan 0.000 0.460 92 K N 0.293 120.740 120.400 0.077 0.000 2.090 92 K HA 0.287 4.660 4.320 0.089 0.000 0.250 92 K C -0.131 176.525 176.600 0.093 0.000 1.004 92 K CA -0.498 55.832 56.287 0.071 0.000 0.919 92 K CB 0.909 33.445 32.500 0.060 0.000 1.045 92 K HN 0.342 nan 8.250 nan 0.000 0.471 93 E N 2.005 122.243 120.200 0.064 0.000 2.223 93 E HA 0.082 4.486 4.350 0.089 0.000 0.282 93 E C -1.225 175.388 176.600 0.022 0.000 1.046 93 E CA -0.531 55.910 56.400 0.068 0.000 0.857 93 E CB 0.470 30.213 29.700 0.072 0.000 1.055 93 E HN 0.183 nan 8.360 nan 0.000 0.409 94 L N 6.148 127.369 121.223 -0.003 0.000 2.282 94 L HA 0.398 4.791 4.340 0.089 0.000 0.288 94 L C -0.307 176.438 176.870 -0.208 0.000 1.033 94 L CA -0.239 54.469 54.840 -0.219 0.000 0.807 94 L CB 1.415 43.216 42.059 -0.430 0.000 1.209 94 L HN 0.558 nan 8.230 nan 0.000 0.423 95 I N 3.859 124.286 120.570 -0.239 0.000 2.330 95 I HA 0.327 4.551 4.170 0.089 0.000 0.289 95 I C -0.702 175.341 176.117 -0.123 0.000 1.001 95 I CA -0.338 60.965 61.300 0.006 0.000 1.193 95 I CB 0.718 38.814 38.000 0.160 0.000 1.345 95 I HN 0.326 nan 8.210 nan 0.000 0.461 96 F N 6.677 126.676 119.950 0.082 0.000 2.422 96 F HA 0.595 5.172 4.527 0.084 0.000 0.333 96 F C -0.066 175.828 175.800 0.157 0.000 1.095 96 F CA -0.384 57.600 58.000 -0.027 0.000 1.038 96 F CB 1.258 40.186 39.000 -0.121 0.000 1.156 96 F HN 0.363 nan 8.300 nan 0.000 0.483 97 Y N 0.293 120.705 120.300 0.186 0.000 2.713 97 Y HA 0.592 5.184 4.550 0.069 0.000 0.335 97 Y C -0.654 175.301 175.900 0.091 0.000 1.222 97 Y CA -1.903 56.264 58.100 0.113 0.000 1.061 97 Y CB 0.378 38.903 38.460 0.108 0.000 1.314 97 Y HN 0.747 nan 8.280 nan 0.000 0.453 98 C N -0.424 119.009 119.300 0.220 0.000 3.890 98 C HA 0.984 5.497 4.460 0.089 0.000 0.125 98 C C 1.491 176.599 174.990 0.197 0.000 2.769 98 C CA 0.750 59.863 59.018 0.159 0.000 1.792 98 C CB 1.050 28.844 27.740 0.091 0.000 3.410 98 C HN 1.230 nan 8.230 nan 0.000 0.429 99 A N 0.947 123.841 122.820 0.124 0.000 1.919 99 A HA 0.305 4.678 4.320 0.089 0.000 0.211 99 A C 2.087 179.702 177.584 0.053 0.000 1.310 99 A CA 1.731 53.828 52.037 0.101 0.000 0.651 99 A CB -1.042 18.013 19.000 0.091 0.000 0.996 99 A HN 1.457 nan 8.150 nan 0.000 0.479 100 S N -2.707 113.017 115.700 0.040 0.000 2.523 100 S HA 0.461 4.985 4.470 0.089 0.000 0.217 100 S C 1.251 175.854 174.600 0.005 0.000 0.996 100 S CA 1.073 59.283 58.200 0.017 0.000 0.921 100 S CB 0.691 63.903 63.200 0.020 0.000 0.829 100 S HN 1.901 nan 8.310 nan 0.000 0.495 101 G N 1.961 110.769 108.800 0.013 0.000 2.316 101 G HA2 -0.271 3.742 3.960 0.089 0.000 0.203 101 G HA3 -0.271 3.742 3.960 0.089 0.000 0.203 101 G C 0.800 175.695 174.900 -0.009 0.000 0.999 101 G CA 0.272 45.376 45.100 0.007 0.000 0.649 101 G HN 0.460 nan 8.290 nan 0.000 0.489 102 K N 0.733 121.125 120.400 -0.014 0.000 2.026 102 K HA 0.033 4.406 4.320 0.089 0.000 0.208 102 K C 2.619 179.155 176.600 -0.107 0.000 1.048 102 K CA 1.496 57.758 56.287 -0.042 0.000 0.929 102 K CB -0.190 32.300 32.500 -0.016 0.000 0.713 102 K HN 0.411 nan 8.250 nan 0.000 0.439 103 R N -0.360 120.086 120.500 -0.090 0.000 2.096 103 R HA -0.064 4.329 4.340 0.089 0.000 0.235 103 R C 2.492 178.616 176.300 -0.294 0.000 1.127 103 R CA 1.241 57.208 56.100 -0.221 0.000 0.968 103 R CB -0.538 29.766 30.300 0.007 0.000 0.861 103 R HN 0.388 nan 8.270 nan 0.000 0.440 104 G N 0.406 109.148 108.800 -0.097 0.000 2.469 104 G HA2 -0.265 3.749 3.960 0.089 0.000 0.219 104 G HA3 -0.265 3.749 3.960 0.089 0.000 0.219 104 G C 1.503 176.324 174.900 -0.131 0.000 1.150 104 G CA 0.970 46.054 45.100 -0.027 0.000 0.763 104 G HN 0.468 nan 8.290 nan 0.000 0.561 105 G N 0.437 109.151 108.800 -0.143 0.000 2.418 105 G HA2 -0.101 3.912 3.960 0.089 0.000 0.217 105 G HA3 -0.101 3.912 3.960 0.089 0.000 0.217 105 G C 1.644 176.378 174.900 -0.277 0.000 1.158 105 G CA 1.047 46.044 45.100 -0.172 0.000 0.771 105 G HN 0.537 nan 8.290 nan 0.000 0.545 106 E N 0.535 120.511 120.200 -0.374 0.000 2.107 106 E HA 0.025 4.428 4.350 0.089 0.000 0.191 106 E C 2.914 179.223 176.600 -0.484 0.000 0.982 106 E CA 0.633 56.770 56.400 -0.438 0.000 0.809 106 E CB -0.143 29.226 29.700 -0.552 0.000 0.756 106 E HN 0.405 nan 8.360 nan 0.000 0.459 107 A N 1.476 123.927 122.820 -0.615 0.000 1.933 107 A HA -0.260 4.113 4.320 0.089 0.000 0.218 107 A C 2.141 179.243 177.584 -0.803 0.000 1.175 107 A CA 1.516 53.331 52.037 -0.369 0.000 0.628 107 A CB -0.495 18.468 19.000 -0.061 0.000 0.814 107 A HN 0.219 nan 8.150 nan 0.000 0.444 108 Q N -0.128 119.008 119.800 -1.105 0.000 2.124 108 Q HA -0.215 4.178 4.340 0.089 0.000 0.202 108 Q C 1.886 177.507 176.000 -0.632 0.000 0.977 108 Q CA 1.868 56.847 55.803 -1.373 0.000 0.850 108 Q CB -0.124 28.137 28.738 -0.795 0.000 0.901 108 Q HN 0.691 nan 8.270 nan 0.000 0.429 109 K N -0.488 119.691 120.400 -0.368 0.000 2.097 109 K HA -0.103 4.270 4.320 0.089 0.000 0.205 109 K C 2.069 178.633 176.600 -0.060 0.000 1.050 109 K CA 1.363 57.550 56.287 -0.167 0.000 0.938 109 K CB 0.044 32.480 32.500 -0.107 0.000 0.718 109 K HN 0.068 nan 8.250 nan 0.000 0.442 110 V N 1.419 121.315 119.914 -0.031 0.000 2.295 110 V HA -0.285 3.889 4.120 0.089 0.000 0.246 110 V C 2.363 178.610 176.094 0.255 0.000 1.049 110 V CA 2.148 64.552 62.300 0.174 0.000 1.024 110 V CB -0.759 31.182 31.823 0.197 0.000 0.648 110 V HN 0.369 nan 8.190 nan 0.000 0.447 111 A N -0.669 122.144 122.820 -0.010 0.000 1.877 111 A HA -0.239 4.134 4.320 0.089 0.000 0.216 111 A C 2.553 180.271 177.584 0.222 0.000 1.186 111 A CA 2.253 54.330 52.037 0.066 0.000 0.620 111 A CB -0.870 17.823 19.000 -0.512 0.000 0.822 111 A HN 0.478 nan 8.150 nan 0.000 0.443 112 S N 0.125 115.845 115.700 0.034 0.000 2.419 112 S HA -0.120 4.403 4.470 0.089 0.000 0.233 112 S C 1.948 176.587 174.600 0.064 0.000 1.016 112 S CA 1.872 60.108 58.200 0.061 0.000 0.974 112 S CB -0.436 62.748 63.200 -0.026 0.000 0.786 112 S HN 0.837 nan 8.310 nan 0.000 0.492 113 S N -0.669 115.067 115.700 0.060 0.000 2.575 113 S HA 0.185 4.708 4.470 0.089 0.000 0.215 113 S C 0.471 174.899 174.600 -0.286 0.000 0.966 113 S CA -0.343 57.809 58.200 -0.079 0.000 0.911 113 S CB -0.266 62.873 63.200 -0.101 0.000 0.780 113 S HN 0.669 nan 8.310 nan 0.000 0.514 114 H N 0.519 119.674 119.070 0.142 0.000 2.587 114 H HA 0.379 4.989 4.556 0.089 0.000 0.245 114 H C 1.173 176.591 175.328 0.149 0.000 1.238 114 H CA 0.055 56.200 56.048 0.161 0.000 0.963 114 H CB 0.402 30.294 29.762 0.217 0.000 1.904 114 H HN 0.534 nan 8.280 nan 0.000 0.584 115 G N 0.729 109.603 108.800 0.122 0.000 2.176 115 G HA2 -0.270 3.743 3.960 0.089 0.000 0.232 115 G HA3 -0.270 3.743 3.960 0.089 0.000 0.232 115 G C -0.417 174.408 174.900 -0.126 0.000 0.986 115 G CA -0.468 44.618 45.100 -0.023 0.000 0.643 115 G HN 0.350 nan 8.290 nan 0.000 0.522 116 Y N 1.484 121.834 120.300 0.082 0.000 2.434 116 Y HA 0.539 5.144 4.550 0.093 0.000 0.341 116 Y C 1.439 177.366 175.900 0.044 0.000 0.965 116 Y CA 0.166 58.309 58.100 0.071 0.000 1.205 116 Y CB 1.861 40.378 38.460 0.095 0.000 1.121 116 Y HN 0.071 nan 8.280 nan 0.000 0.507 117 S N 1.667 117.442 115.700 0.126 0.000 2.575 117 S HA -0.016 4.507 4.470 0.089 0.000 0.215 117 S C 0.423 175.076 174.600 0.090 0.000 0.966 117 S CA 0.050 58.299 58.200 0.083 0.000 0.911 117 S CB -0.167 63.056 63.200 0.038 0.000 0.780 117 S HN 0.531 nan 8.310 nan 0.000 0.514 118 N N 2.621 121.399 118.700 0.130 0.000 2.746 118 N HA 0.216 5.010 4.740 0.089 0.000 0.250 118 N C -1.032 174.563 175.510 0.142 0.000 1.146 118 N CA -0.048 53.068 53.050 0.111 0.000 0.828 118 N CB 0.932 39.475 38.487 0.095 0.000 1.158 118 N HN 0.228 nan 8.380 nan 0.000 0.519 119 T N -1.037 113.594 114.554 0.128 0.000 2.906 119 T HA 0.833 5.236 4.350 0.089 0.000 0.295 119 T C -0.426 174.350 174.700 0.127 0.000 1.061 119 T CA -0.567 61.635 62.100 0.171 0.000 1.000 119 T CB 1.649 70.626 68.868 0.182 0.000 1.103 119 T HN 0.085 nan 8.240 nan 0.000 0.486 120 S N 0.587 116.397 115.700 0.185 0.000 2.651 120 S HA 0.792 5.315 4.470 0.089 0.000 0.279 120 S C -1.712 173.007 174.600 0.198 0.000 1.148 120 S CA -0.835 57.430 58.200 0.109 0.000 0.837 120 S CB 1.643 64.908 63.200 0.108 0.000 1.138 120 S HN 0.842 nan 8.310 nan 0.000 0.478 121 L N 1.542 122.831 121.223 0.109 0.000 2.362 121 L HA 0.537 4.930 4.340 0.089 0.000 0.271 121 L C -1.366 175.688 176.870 0.307 0.000 1.002 121 L CA -0.561 54.400 54.840 0.202 0.000 0.818 121 L CB 1.474 43.591 42.059 0.097 0.000 1.298 121 L HN 0.838 nan 8.230 nan 0.000 0.420 122 Y N 6.309 126.751 120.300 0.237 0.000 2.931 122 Y HA 0.342 4.949 4.550 0.095 0.000 0.330 122 Y C -1.701 174.299 175.900 0.167 0.000 1.115 122 Y CA -2.361 55.858 58.100 0.199 0.000 1.283 122 Y CB 1.030 39.555 38.460 0.107 0.000 1.215 122 Y HN 0.593 nan 8.280 nan 0.000 0.534 123 P HA -0.146 nan 4.420 nan 0.000 0.216 123 P C 1.616 178.873 177.300 -0.072 0.000 1.150 123 P CA 1.957 65.092 63.100 0.059 0.000 0.837 123 P CB 0.145 31.891 31.700 0.076 0.000 0.786 124 G N -1.344 107.372 108.800 -0.139 0.000 2.448 124 G HA2 -0.088 3.925 3.960 0.089 0.000 0.219 124 G HA3 -0.088 3.925 3.960 0.089 0.000 0.219 124 G C 0.348 174.988 174.900 -0.435 0.000 1.127 124 G CA 0.777 45.758 45.100 -0.198 0.000 0.766 124 G HN 0.303 nan 8.290 nan 0.000 0.552 128 D N 0.363 120.823 120.400 0.099 0.000 2.117 128 D HA -0.171 4.522 4.640 0.089 0.000 0.197 128 D C 1.386 177.924 176.300 0.398 0.000 0.987 128 D CA 0.885 55.025 54.000 0.232 0.000 0.829 128 D CB 0.059 40.979 40.800 0.201 0.000 0.961 128 D HN 0.369 nan 8.370 nan 0.000 0.460 129 W N 1.353 122.804 121.300 0.251 0.000 2.333 129 W HA -0.215 4.486 4.660 0.068 0.000 0.316 129 W C 1.988 178.585 176.519 0.131 0.000 1.215 129 W CA 1.056 58.603 57.345 0.337 0.000 1.278 129 W CB -0.299 29.354 29.460 0.321 0.000 1.154 129 W HN -0.132 nan 8.180 nan 0.000 0.486 130 V N 0.391 120.443 119.914 0.229 0.000 2.427 130 V HA -0.275 3.898 4.120 0.089 0.000 0.248 130 V C 2.554 178.592 176.094 -0.093 0.000 1.051 130 V CA 2.069 64.396 62.300 0.045 0.000 1.048 130 V CB -1.125 30.760 31.823 0.104 0.000 0.666 130 V HN 0.227 nan 8.190 nan 0.000 0.456 131 S N -0.363 115.274 115.700 -0.106 0.000 2.383 131 S HA -0.252 4.271 4.470 0.089 0.000 0.229 131 S C 1.726 176.058 174.600 -0.448 0.000 1.030 131 S CA 1.928 59.976 58.200 -0.253 0.000 1.002 131 S CB -0.339 62.691 63.200 -0.283 0.000 0.829 131 S HN 0.820 nan 8.310 nan 0.000 0.467 132 H N -0.555 118.208 119.070 -0.510 0.000 2.539 132 H HA 0.370 4.977 4.556 0.085 0.000 0.269 132 H C 1.485 176.413 175.328 -0.667 0.000 0.980 132 H CA 0.448 56.011 56.048 -0.809 0.000 1.152 132 H CB 0.168 28.809 29.762 -1.868 0.000 1.407 132 H HN 0.475 nan 8.280 nan 0.000 0.564 133 G N 0.063 108.638 108.800 -0.374 0.000 2.132 133 G HA2 -0.288 3.726 3.960 0.089 0.000 0.234 133 G HA3 -0.288 3.726 3.960 0.089 0.000 0.234 133 G C 1.515 176.228 174.900 -0.312 0.000 0.989 133 G CA 0.321 45.268 45.100 -0.256 0.000 0.676 133 G HN 0.610 nan 8.290 nan 0.000 0.522 134 G N 1.406 109.838 108.800 -0.614 0.000 2.450 134 G HA2 -0.143 3.870 3.960 0.089 0.000 0.220 134 G HA3 -0.143 3.870 3.960 0.089 0.000 0.220 134 G C 1.430 176.036 174.900 -0.490 0.000 1.130 134 G CA 1.687 46.097 45.100 -1.150 0.000 0.760 134 G HN 0.819 nan 8.290 nan 0.000 0.557 135 D N 0.493 120.787 120.400 -0.176 0.000 2.350 135 D HA -0.069 4.624 4.640 0.089 0.000 0.216 135 D C 1.449 177.773 176.300 0.040 0.000 0.968 135 D CA 0.627 54.695 54.000 0.113 0.000 0.894 135 D CB -0.091 40.778 40.800 0.116 0.000 0.909 135 D HN 0.168 nan 8.370 nan 0.000 0.520 136 K N 0.293 120.675 120.400 -0.030 0.000 2.374 136 K HA 0.257 4.631 4.320 0.089 0.000 0.196 136 K C 0.899 177.495 176.600 -0.006 0.000 1.023 136 K CA -0.238 56.038 56.287 -0.017 0.000 1.103 136 K CB 0.668 33.147 32.500 -0.035 0.000 0.848 136 K HN 0.286 nan 8.250 nan 0.000 0.528 137 L N 0.741 121.964 121.223 0.000 0.000 2.456 137 L HA 0.155 4.548 4.340 0.089 0.000 0.257 137 L C 0.249 177.157 176.870 0.064 0.000 1.162 137 L CA -0.232 54.621 54.840 0.022 0.000 0.808 137 L CB 0.406 42.472 42.059 0.012 0.000 1.136 137 L HN -0.071 nan 8.230 nan 0.000 0.466 138 D N 1.276 121.711 120.400 0.059 0.000 2.735 138 D HA 0.357 5.050 4.640 0.089 0.000 0.291 138 D C -0.539 175.812 176.300 0.085 0.000 1.205 138 D CA -0.203 53.840 54.000 0.072 0.000 0.777 138 D CB 0.247 41.075 40.800 0.047 0.000 1.234 138 D HN 0.227 nan 8.370 nan 0.000 0.520 139 L N 0.000 121.291 121.223 0.113 0.000 2.949 139 L HA 0.000 4.393 4.340 0.089 0.000 0.249 139 L CA 0.000 54.916 54.840 0.127 0.000 0.813 139 L CB 0.000 42.096 42.059 0.061 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502