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 2ge8_1_G DATA FIRST_RESID 2 DATA SEQUENCE DEMAHRRYCK RTIPPGYKVD QVFGPRTKGK EGNFGDDKMN EEGIKDGRVT DATA SEQUENCE AMLNLVPSSH ACLFGSRVTP KLQPDGLHLK FEFTTVVPRD DPQFDNYVKI DATA SEQUENCE CDQCVDGVGT RPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.299 176.300 -0.001 0.000 2.045 2 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 2 D CB 0.000 40.849 40.800 0.081 0.000 0.688 3 E N 1.479 121.701 120.200 0.035 0.000 2.164 3 E HA -0.232 4.116 4.350 -0.003 0.000 0.206 3 E C 2.104 178.677 176.600 -0.045 0.000 1.032 3 E CA 1.569 57.993 56.400 0.040 0.000 0.832 3 E CB -0.459 29.242 29.700 0.002 0.000 0.742 3 E HN 0.454 nan 8.360 nan 0.000 0.460 4 M N -0.084 119.433 119.600 -0.138 0.000 2.192 4 M HA -0.217 4.261 4.480 -0.003 0.000 0.259 4 M C 2.226 178.345 176.300 -0.301 0.000 1.071 4 M CA 1.989 57.170 55.300 -0.200 0.000 1.082 4 M CB -0.202 32.256 32.600 -0.237 0.000 1.373 4 M HN 0.223 nan 8.290 nan 0.000 0.408 5 A N -1.754 120.796 122.820 -0.450 0.000 2.178 5 A HA -0.041 4.277 4.320 -0.003 0.000 0.211 5 A C 1.274 178.433 177.584 -0.709 0.000 1.157 5 A CA 0.724 52.352 52.037 -0.682 0.000 0.780 5 A CB -0.419 18.059 19.000 -0.869 0.000 0.828 5 A HN 0.532 nan 8.150 nan 0.000 0.476 6 H N -0.986 118.010 119.070 -0.124 0.000 3.233 6 H HA 0.211 4.765 4.556 -0.003 0.000 0.263 6 H C 0.386 175.687 175.328 -0.044 0.000 1.168 6 H CA -0.373 55.639 56.048 -0.061 0.000 1.159 6 H CB 0.244 29.988 29.762 -0.029 0.000 1.593 6 H HN 0.414 nan 8.280 nan 0.000 0.580 7 R N 1.325 121.825 120.500 0.000 0.000 3.016 7 R HA 0.047 4.385 4.340 -0.003 0.000 0.285 7 R C 0.764 177.086 176.300 0.037 0.000 1.041 7 R CA -0.248 55.856 56.100 0.007 0.000 1.196 7 R CB 0.819 31.101 30.300 -0.030 0.000 1.160 7 R HN 0.045 nan 8.270 nan 0.000 0.530 8 R N 1.004 121.533 120.500 0.048 0.000 2.566 8 R HA -0.202 4.136 4.340 -0.003 0.000 0.273 8 R C 0.958 177.329 176.300 0.118 0.000 0.981 8 R CA 0.547 56.697 56.100 0.083 0.000 1.091 8 R CB 0.115 30.453 30.300 0.063 0.000 0.924 8 R HN 0.574 nan 8.270 nan 0.000 0.411 9 Y N 3.260 123.585 120.300 0.041 0.000 2.139 9 Y HA -0.356 4.193 4.550 -0.003 0.000 0.282 9 Y C 2.346 178.333 175.900 0.145 0.000 1.179 9 Y CA 2.256 60.409 58.100 0.088 0.000 1.161 9 Y CB -0.122 38.396 38.460 0.097 0.000 0.970 9 Y HN 0.791 nan 8.280 nan 0.000 0.511 10 C N -0.947 118.469 119.300 0.193 0.000 2.522 10 C HA 0.146 4.604 4.460 -0.003 0.000 0.271 10 C C 1.918 176.917 174.990 0.015 0.000 1.425 10 C CA 0.070 59.145 59.018 0.095 0.000 1.751 10 C CB -0.603 27.195 27.740 0.097 0.000 1.775 10 C HN 0.289 nan 8.230 nan 0.000 0.557 11 K N 0.645 121.054 120.400 0.016 0.000 2.360 11 K HA 0.213 4.531 4.320 -0.003 0.000 0.196 11 K C 0.714 177.297 176.600 -0.027 0.000 1.049 11 K CA 0.018 56.297 56.287 -0.014 0.000 1.049 11 K CB -0.004 32.490 32.500 -0.009 0.000 0.881 11 K HN 0.585 nan 8.250 nan 0.000 0.542 12 R N 1.571 122.048 120.500 -0.037 0.000 2.679 12 R HA 0.056 4.394 4.340 -0.003 0.000 0.268 12 R C 0.424 176.719 176.300 -0.009 0.000 1.044 12 R CA 0.652 56.677 56.100 -0.125 0.000 1.105 12 R CB 0.351 30.410 30.300 -0.402 0.000 0.989 12 R HN 0.093 nan 8.270 nan 0.000 0.447 13 T N -1.146 113.345 114.554 -0.105 0.000 2.901 13 T HA 0.508 4.856 4.350 -0.003 0.000 0.293 13 T C 0.127 174.737 174.700 -0.150 0.000 1.084 13 T CA -0.947 61.129 62.100 -0.039 0.000 1.008 13 T CB 1.136 69.969 68.868 -0.057 0.000 1.170 13 T HN 0.338 nan 8.240 nan 0.000 0.509 14 I N 2.532 123.066 120.570 -0.060 0.000 2.337 14 I HA 0.304 4.472 4.170 -0.003 0.000 0.291 14 I C -2.245 173.783 176.117 -0.148 0.000 1.046 14 I CA -2.233 59.002 61.300 -0.110 0.000 1.324 14 I CB 0.676 38.695 38.000 0.031 0.000 1.409 14 I HN 0.410 nan 8.210 nan 0.000 0.494 15 P HA 0.161 nan 4.420 nan 0.000 0.270 15 P C -2.452 174.817 177.300 -0.053 0.000 1.223 15 P CA -1.081 61.870 63.100 -0.249 0.000 0.785 15 P CB -0.215 31.152 31.700 -0.555 0.000 0.923 16 P HA -0.008 nan 4.420 nan 0.000 0.265 16 P C 1.073 178.450 177.300 0.129 0.000 1.187 16 P CA 1.591 64.720 63.100 0.048 0.000 0.766 16 P CB -0.038 31.680 31.700 0.029 0.000 0.820 17 G N 0.730 109.600 108.800 0.118 0.000 2.234 17 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.260 17 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.260 17 G C -0.122 174.874 174.900 0.159 0.000 0.987 17 G CA -0.195 44.980 45.100 0.124 0.000 0.625 17 G HN 0.426 nan 8.290 nan 0.000 0.532 18 Y N 1.336 121.625 120.300 -0.017 0.000 2.307 18 Y HA 0.585 5.133 4.550 -0.003 0.000 0.324 18 Y C 1.187 177.079 175.900 -0.013 0.000 1.238 18 Y CA -0.539 57.545 58.100 -0.026 0.000 1.280 18 Y CB 0.820 39.245 38.460 -0.059 0.000 1.248 18 Y HN 0.052 nan 8.280 nan 0.000 0.508 19 K N 1.084 121.540 120.400 0.093 0.000 2.118 19 K HA 0.222 4.540 4.320 -0.003 0.000 0.264 19 K C 0.823 177.486 176.600 0.105 0.000 1.000 19 K CA -0.416 55.915 56.287 0.073 0.000 0.929 19 K CB 1.279 33.794 32.500 0.024 0.000 1.021 19 K HN 0.454 nan 8.250 nan 0.000 0.463 20 V N 1.779 121.761 119.914 0.115 0.000 2.324 20 V HA -0.300 3.819 4.120 -0.003 0.000 0.250 20 V C 1.698 177.881 176.094 0.148 0.000 1.060 20 V CA 2.379 64.777 62.300 0.165 0.000 1.042 20 V CB -0.794 31.145 31.823 0.192 0.000 0.650 20 V HN 0.894 nan 8.190 nan 0.000 0.450 21 D N -0.132 120.333 120.400 0.109 0.000 2.348 21 D HA -0.190 4.448 4.640 -0.003 0.000 0.216 21 D C 1.817 178.154 176.300 0.062 0.000 0.970 21 D CA 0.779 54.837 54.000 0.097 0.000 0.889 21 D CB -0.497 40.348 40.800 0.075 0.000 0.912 21 D HN 0.549 nan 8.370 nan 0.000 0.524 22 Q N -0.204 119.622 119.800 0.044 0.000 2.444 22 Q HA 0.115 4.453 4.340 -0.003 0.000 0.206 22 Q C 1.150 177.137 176.000 -0.021 0.000 0.948 22 Q CA 0.325 56.150 55.803 0.036 0.000 0.946 22 Q CB 0.815 29.574 28.738 0.036 0.000 1.027 22 Q HN 0.281 nan 8.270 nan 0.000 0.513 23 V N -1.908 117.921 119.914 -0.141 0.000 3.103 23 V HA 0.063 4.181 4.120 -0.003 0.000 0.229 23 V C 0.619 176.297 176.094 -0.693 0.000 1.304 23 V CA 0.508 62.502 62.300 -0.510 0.000 1.298 23 V CB 0.281 31.666 31.823 -0.731 0.000 1.093 23 V HN 0.185 nan 8.190 nan 0.000 0.489 24 F N 1.008 120.967 119.950 0.014 0.000 2.654 24 F HA 0.644 5.169 4.527 -0.003 0.000 0.303 24 F C 1.287 177.220 175.800 0.222 0.000 1.099 24 F CA 0.408 58.455 58.000 0.078 0.000 1.270 24 F CB 0.671 39.661 39.000 -0.017 0.000 1.024 24 F HN 0.282 nan 8.300 nan 0.000 0.548 25 G N 1.161 110.110 108.800 0.249 0.000 2.829 25 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.628 25 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.628 25 G C -2.933 172.061 174.900 0.158 0.000 1.412 25 G CA -1.540 43.674 45.100 0.191 0.000 0.864 25 G HN -0.026 nan 8.290 nan 0.000 0.544 26 P HA 0.228 nan 4.420 nan 0.000 0.266 26 P C 0.118 177.475 177.300 0.096 0.000 1.195 26 P CA -0.160 62.992 63.100 0.087 0.000 0.768 26 P CB 0.395 32.132 31.700 0.062 0.000 0.838 27 R N 1.539 122.087 120.500 0.081 0.000 2.537 27 R HA 0.264 4.602 4.340 -0.003 0.000 0.280 27 R C 0.780 177.112 176.300 0.054 0.000 1.058 27 R CA 0.259 56.403 56.100 0.073 0.000 1.057 27 R CB -0.672 29.657 30.300 0.048 0.000 0.973 27 R HN 0.542 nan 8.270 nan 0.000 0.438 28 T N -1.065 113.523 114.554 0.057 0.000 2.919 28 T HA 0.553 4.901 4.350 -0.003 0.000 0.282 28 T C -0.234 174.485 174.700 0.032 0.000 1.020 28 T CA -1.062 61.064 62.100 0.044 0.000 0.994 28 T CB 1.897 70.796 68.868 0.052 0.000 1.180 28 T HN 0.337 nan 8.240 nan 0.000 0.566 29 K N 0.150 120.565 120.400 0.025 0.000 2.323 29 K HA 0.551 4.869 4.320 -0.003 0.000 0.259 29 K C 0.710 177.326 176.600 0.025 0.000 0.947 29 K CA -0.604 55.695 56.287 0.019 0.000 0.819 29 K CB 1.522 34.028 32.500 0.010 0.000 1.109 29 K HN 1.118 nan 8.250 nan 0.000 0.429 30 G N 2.436 111.254 108.800 0.030 0.000 2.148 30 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.254 30 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.254 30 G C -0.123 174.798 174.900 0.036 0.000 0.981 30 G CA 0.574 45.692 45.100 0.031 0.000 0.670 30 G HN 0.523 nan 8.290 nan 0.000 0.528 31 K N -0.360 120.066 120.400 0.044 0.000 2.409 31 K HA 0.512 4.831 4.320 -0.003 0.000 0.252 31 K C 0.076 176.713 176.600 0.061 0.000 1.036 31 K CA -0.973 55.342 56.287 0.047 0.000 0.871 31 K CB 1.379 33.904 32.500 0.042 0.000 1.374 31 K HN 0.166 nan 8.250 nan 0.000 0.459 32 E N 0.290 120.528 120.200 0.064 0.000 2.529 32 E HA 0.022 4.370 4.350 -0.003 0.000 0.259 32 E C 0.328 176.986 176.600 0.098 0.000 0.966 32 E CA 1.216 57.665 56.400 0.081 0.000 0.937 32 E CB 0.283 30.031 29.700 0.080 0.000 0.923 32 E HN 0.822 nan 8.360 nan 0.000 0.468 33 G N 3.419 112.287 108.800 0.114 0.000 2.130 33 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.216 33 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.216 33 G C 0.428 175.401 174.900 0.122 0.000 0.999 33 G CA 0.253 45.435 45.100 0.136 0.000 0.686 33 G HN 0.642 nan 8.290 nan 0.000 0.515 34 N N -0.206 118.565 118.700 0.118 0.000 2.336 34 N HA 0.195 4.933 4.740 -0.003 0.000 0.189 34 N C 0.361 175.931 175.510 0.101 0.000 1.113 34 N CA -0.491 52.615 53.050 0.095 0.000 0.858 34 N CB 0.080 38.613 38.487 0.076 0.000 0.970 34 N HN 0.369 nan 8.380 nan 0.000 0.471 35 F N 1.498 121.454 119.950 0.010 0.000 2.411 35 F HA 0.559 5.084 4.527 -0.003 0.000 0.355 35 F C 0.614 176.422 175.800 0.012 0.000 1.117 35 F CA 0.375 58.376 58.000 0.002 0.000 1.139 35 F CB 0.695 39.684 39.000 -0.018 0.000 1.120 35 F HN 0.270 nan 8.300 nan 0.000 0.493 36 G N 4.817 113.401 108.800 -0.360 0.000 2.542 36 G HA2 0.186 4.144 3.960 -0.003 0.000 0.391 36 G HA3 0.186 4.144 3.960 -0.003 0.000 0.391 36 G C -1.814 172.984 174.900 -0.170 0.000 1.551 36 G CA -0.861 44.128 45.100 -0.185 0.000 0.946 36 G HN 0.816 nan 8.290 nan 0.000 0.662 37 D N 0.929 121.230 120.400 -0.165 0.000 2.411 37 D HA 0.449 5.087 4.640 -0.003 0.000 0.251 37 D C 0.756 177.029 176.300 -0.044 0.000 1.201 37 D CA -0.480 53.459 54.000 -0.101 0.000 0.996 37 D CB 0.791 41.530 40.800 -0.101 0.000 1.101 37 D HN 0.123 nan 8.370 nan 0.000 0.504 38 D N -0.930 119.453 120.400 -0.030 0.000 2.178 38 D HA -0.155 4.483 4.640 -0.003 0.000 0.201 38 D C 1.637 177.935 176.300 -0.004 0.000 0.980 38 D CA 1.140 55.134 54.000 -0.010 0.000 0.842 38 D CB -0.102 40.692 40.800 -0.009 0.000 0.948 38 D HN 0.558 nan 8.370 nan 0.000 0.472 39 K N 0.044 120.439 120.400 -0.009 0.000 2.097 39 K HA -0.099 4.219 4.320 -0.003 0.000 0.206 39 K C 2.064 178.671 176.600 0.012 0.000 1.049 39 K CA 0.771 57.058 56.287 -0.000 0.000 0.933 39 K CB -0.094 32.404 32.500 -0.004 0.000 0.717 39 K HN 0.095 nan 8.250 nan 0.000 0.442 40 M N 1.039 120.645 119.600 0.010 0.000 2.132 40 M HA -0.184 4.294 4.480 -0.003 0.000 0.263 40 M C 2.059 178.391 176.300 0.055 0.000 1.065 40 M CA 1.568 56.891 55.300 0.038 0.000 1.122 40 M CB -0.310 32.316 32.600 0.043 0.000 1.365 40 M HN 0.269 nan 8.290 nan 0.000 0.411 41 N N 0.122 118.849 118.700 0.045 0.000 2.069 41 N HA -0.240 4.498 4.740 -0.003 0.000 0.191 41 N C 1.474 177.013 175.510 0.049 0.000 1.031 41 N CA 1.825 54.909 53.050 0.057 0.000 0.852 41 N CB -0.127 38.387 38.487 0.044 0.000 1.018 41 N HN 0.515 nan 8.380 nan 0.000 0.423 42 E N 0.118 120.336 120.200 0.031 0.000 2.077 42 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 42 E C 1.459 178.077 176.600 0.030 0.000 0.989 42 E CA 1.128 57.541 56.400 0.023 0.000 0.800 42 E CB 0.086 29.794 29.700 0.013 0.000 0.746 42 E HN 0.505 nan 8.360 nan 0.000 0.452 43 E N -0.361 119.860 120.200 0.035 0.000 2.442 43 E HA 0.081 4.429 4.350 -0.003 0.000 0.195 43 E C 1.104 177.735 176.600 0.052 0.000 1.030 43 E CA 0.132 56.554 56.400 0.037 0.000 0.869 43 E CB 0.425 30.144 29.700 0.031 0.000 0.857 43 E HN 0.275 nan 8.360 nan 0.000 0.505 44 G N 2.595 111.435 108.800 0.067 0.000 2.627 44 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.312 44 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.312 44 G C 1.015 175.956 174.900 0.068 0.000 1.299 44 G CA 0.552 45.701 45.100 0.081 0.000 0.989 44 G HN 0.429 nan 8.290 nan 0.000 0.547 45 I N -1.387 119.218 120.570 0.059 0.000 2.700 45 I HA -0.006 4.162 4.170 -0.003 0.000 0.261 45 I C 2.294 178.432 176.117 0.035 0.000 1.219 45 I CA 2.203 63.529 61.300 0.042 0.000 1.463 45 I CB -0.351 37.665 38.000 0.027 0.000 1.092 45 I HN 0.190 nan 8.210 nan 0.000 0.452 46 K N 1.444 121.866 120.400 0.037 0.000 2.152 46 K HA -0.113 4.205 4.320 -0.003 0.000 0.206 46 K C 0.575 177.193 176.600 0.029 0.000 1.048 46 K CA 0.796 57.100 56.287 0.029 0.000 0.933 46 K CB -0.911 31.606 32.500 0.028 0.000 0.721 46 K HN 0.495 nan 8.250 nan 0.000 0.447 47 D N -0.010 120.412 120.400 0.037 0.000 2.401 47 D HA 0.021 4.659 4.640 -0.003 0.000 0.254 47 D C 1.147 177.472 176.300 0.040 0.000 1.192 47 D CA 0.210 54.233 54.000 0.038 0.000 0.885 47 D CB 1.062 41.890 40.800 0.047 0.000 1.147 47 D HN 0.164 nan 8.370 nan 0.000 0.478 48 G N 4.200 113.019 108.800 0.031 0.000 2.448 48 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.219 48 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.219 48 G C 1.483 176.408 174.900 0.041 0.000 1.127 48 G CA 0.260 45.377 45.100 0.028 0.000 0.766 48 G HN 0.545 nan 8.290 nan 0.000 0.552 49 R N -0.179 120.353 120.500 0.054 0.000 2.189 49 R HA 0.036 4.374 4.340 -0.003 0.000 0.223 49 R C 2.453 178.824 176.300 0.119 0.000 1.092 49 R CA 0.678 56.828 56.100 0.084 0.000 0.989 49 R CB -0.302 30.051 30.300 0.089 0.000 0.876 49 R HN 0.306 nan 8.270 nan 0.000 0.457 50 V N 0.528 120.502 119.914 0.101 0.000 2.307 50 V HA -0.235 3.883 4.120 -0.003 0.000 0.245 50 V C 2.087 178.210 176.094 0.049 0.000 1.045 50 V CA 2.220 64.573 62.300 0.089 0.000 1.024 50 V CB -0.569 31.297 31.823 0.073 0.000 0.651 50 V HN 0.359 nan 8.190 nan 0.000 0.449 51 T N 0.583 115.163 114.554 0.043 0.000 2.720 51 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 51 T C 2.032 176.764 174.700 0.053 0.000 1.037 51 T CA 1.782 63.901 62.100 0.032 0.000 1.144 51 T CB -0.447 68.437 68.868 0.026 0.000 0.864 51 T HN 0.576 nan 8.240 nan 0.000 0.444 52 A N 1.526 124.396 122.820 0.084 0.000 1.898 52 A HA -0.004 4.314 4.320 -0.003 0.000 0.216 52 A C 2.290 180.022 177.584 0.248 0.000 1.181 52 A CA 1.220 53.350 52.037 0.155 0.000 0.620 52 A CB -0.530 18.533 19.000 0.106 0.000 0.819 52 A HN 0.281 nan 8.150 nan 0.000 0.442 53 M N -0.275 119.419 119.600 0.156 0.000 2.213 53 M HA -0.026 4.452 4.480 -0.003 0.000 0.263 53 M C 1.933 178.185 176.300 -0.079 0.000 1.062 53 M CA 1.111 56.435 55.300 0.039 0.000 1.105 53 M CB -1.294 31.284 32.600 -0.038 0.000 1.385 53 M HN 0.388 nan 8.290 nan 0.000 0.417 54 L N -0.119 121.073 121.223 -0.052 0.000 2.362 54 L HA -0.183 4.155 4.340 -0.003 0.000 0.219 54 L C 1.839 178.658 176.870 -0.085 0.000 1.134 54 L CA 0.418 55.202 54.840 -0.093 0.000 0.807 54 L CB -0.745 41.270 42.059 -0.072 0.000 0.927 54 L HN 0.314 nan 8.230 nan 0.000 0.447 55 N N 0.049 118.730 118.700 -0.032 0.000 2.381 55 N HA -0.067 4.671 4.740 -0.003 0.000 0.182 55 N C 1.549 177.003 175.510 -0.094 0.000 1.025 55 N CA 1.012 54.050 53.050 -0.019 0.000 0.888 55 N CB 0.141 38.685 38.487 0.096 0.000 0.965 55 N HN 0.391 nan 8.380 nan 0.000 0.438 56 L N 0.310 121.429 121.223 -0.174 0.000 2.640 56 L HA 0.210 4.548 4.340 -0.003 0.000 0.230 56 L C 0.024 176.779 176.870 -0.191 0.000 1.123 56 L CA 0.058 54.763 54.840 -0.225 0.000 0.900 56 L CB 0.556 42.395 42.059 -0.366 0.000 1.146 56 L HN -0.183 nan 8.230 nan 0.000 0.484 57 V N 2.249 122.035 119.914 -0.213 0.000 2.439 57 V HA 0.275 4.393 4.120 -0.003 0.000 0.282 57 V C -1.770 174.123 176.094 -0.336 0.000 1.039 57 V CA -1.382 60.758 62.300 -0.266 0.000 0.913 57 V CB 1.512 33.183 31.823 -0.253 0.000 0.983 57 V HN 0.081 nan 8.190 nan 0.000 0.460 58 P HA 0.130 nan 4.420 nan 0.000 0.271 58 P C 0.068 177.123 177.300 -0.409 0.000 1.216 58 P CA -0.054 62.635 63.100 -0.685 0.000 0.771 58 P CB 0.725 31.665 31.700 -1.266 0.000 0.864 59 S N 1.731 117.260 115.700 -0.286 0.000 2.572 59 S HA -0.052 4.416 4.470 -0.003 0.000 0.262 59 S C 1.667 176.133 174.600 -0.222 0.000 1.375 59 S CA 0.286 58.357 58.200 -0.215 0.000 0.996 59 S CB -0.347 62.765 63.200 -0.147 0.000 0.892 59 S HN 0.609 nan 8.310 nan 0.000 0.562 60 S N -0.006 115.575 115.700 -0.199 0.000 2.382 60 S HA -0.200 4.268 4.470 -0.003 0.000 0.228 60 S C 1.610 176.180 174.600 -0.051 0.000 1.027 60 S CA 1.329 59.422 58.200 -0.178 0.000 0.991 60 S CB -1.308 61.793 63.200 -0.165 0.000 0.823 60 S HN 0.843 nan 8.310 nan 0.000 0.469 61 H N 1.682 120.719 119.070 -0.054 0.000 2.293 61 H HA 0.034 4.588 4.556 -0.003 0.000 0.300 61 H C 2.727 178.116 175.328 0.101 0.000 1.082 61 H CA 0.935 57.032 56.048 0.081 0.000 1.308 61 H CB -0.340 29.515 29.762 0.155 0.000 1.375 61 H HN 0.588 nan 8.280 nan 0.000 0.495 62 A N 0.364 123.276 122.820 0.155 0.000 1.908 62 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 62 A C 2.576 180.197 177.584 0.062 0.000 1.181 62 A CA 1.616 53.718 52.037 0.107 0.000 0.627 62 A CB -1.327 17.622 19.000 -0.085 0.000 0.818 62 A HN 0.633 nan 8.150 nan 0.000 0.445 63 C N -1.024 118.177 119.300 -0.165 0.000 2.446 63 C HA 0.024 4.482 4.460 -0.003 0.000 0.277 63 C C 2.494 177.483 174.990 -0.001 0.000 1.275 63 C CA 1.097 60.008 59.018 -0.177 0.000 1.727 63 C CB -1.348 26.134 27.740 -0.430 0.000 2.010 63 C HN 0.637 nan 8.230 nan 0.000 0.486 64 L N -1.007 120.152 121.223 -0.106 0.000 2.044 64 L HA 0.018 4.357 4.340 -0.003 0.000 0.205 64 L C 1.972 178.693 176.870 -0.247 0.000 1.075 64 L CA 2.015 56.737 54.840 -0.197 0.000 0.747 64 L CB -0.384 41.313 42.059 -0.604 0.000 0.903 64 L HN 0.350 nan 8.230 nan 0.000 0.435 65 F N -1.863 118.184 119.950 0.163 0.000 2.717 65 F HA 0.203 4.727 4.527 -0.004 0.000 0.297 65 F C 2.115 178.002 175.800 0.146 0.000 1.113 65 F CA 0.355 58.429 58.000 0.122 0.000 1.319 65 F CB 0.198 39.233 39.000 0.059 0.000 1.097 65 F HN 0.035 nan 8.300 nan 0.000 0.595 66 G N -0.757 108.271 108.800 0.380 0.000 2.838 66 G HA2 0.048 4.006 3.960 -0.003 0.000 0.210 66 G HA3 0.048 4.006 3.960 -0.003 0.000 0.210 66 G C 0.679 175.714 174.900 0.226 0.000 1.153 66 G CA 0.109 45.424 45.100 0.357 0.000 0.778 66 G HN 0.115 nan 8.290 nan 0.000 0.539 67 S N -0.558 115.335 115.700 0.323 0.000 2.681 67 S HA 0.497 4.965 4.470 -0.003 0.000 0.270 67 S C 0.092 174.768 174.600 0.126 0.000 1.209 67 S CA -0.638 57.711 58.200 0.249 0.000 0.988 67 S CB 1.441 64.882 63.200 0.402 0.000 1.006 67 S HN 0.267 nan 8.310 nan 0.000 0.558 68 R N 1.553 122.102 120.500 0.083 0.000 2.229 68 R HA 0.467 4.805 4.340 -0.003 0.000 0.332 68 R C -1.613 174.702 176.300 0.024 0.000 0.989 68 R CA -0.243 55.881 56.100 0.041 0.000 0.842 68 R CB 0.335 30.641 30.300 0.010 0.000 1.119 68 R HN 0.402 nan 8.270 nan 0.000 0.456 69 V N 3.651 123.550 119.914 -0.025 0.000 2.472 69 V HA 0.420 4.538 4.120 -0.003 0.000 0.290 69 V C -0.137 175.879 176.094 -0.129 0.000 1.037 69 V CA -0.445 61.768 62.300 -0.145 0.000 0.908 69 V CB 1.968 33.666 31.823 -0.209 0.000 0.985 69 V HN 0.805 nan 8.190 nan 0.000 0.454 70 T N 6.099 120.555 114.554 -0.163 0.000 3.078 70 T HA 0.352 4.700 4.350 -0.003 0.000 0.328 70 T C -2.872 171.762 174.700 -0.110 0.000 0.987 70 T CA -0.824 61.215 62.100 -0.101 0.000 1.049 70 T CB 1.704 70.536 68.868 -0.060 0.000 1.011 70 T HN 0.488 nan 8.240 nan 0.000 0.463 71 P HA 0.418 nan 4.420 nan 0.000 0.287 71 P C -0.771 176.512 177.300 -0.029 0.000 1.281 71 P CA -0.582 62.480 63.100 -0.064 0.000 0.781 71 P CB 1.081 32.745 31.700 -0.060 0.000 0.903 72 K N 3.290 123.690 120.400 0.000 0.000 2.426 72 K HA 0.439 4.757 4.320 -0.003 0.000 0.254 72 K C -0.589 176.028 176.600 0.028 0.000 0.936 72 K CA -0.818 55.463 56.287 -0.010 0.000 0.801 72 K CB 1.379 33.847 32.500 -0.053 0.000 1.139 72 K HN 0.442 nan 8.250 nan 0.000 0.424 73 L N 4.155 125.385 121.223 0.013 0.000 2.305 73 L HA 0.299 4.637 4.340 -0.003 0.000 0.281 73 L C 0.084 176.964 176.870 0.017 0.000 1.085 73 L CA -0.198 54.663 54.840 0.035 0.000 0.813 73 L CB 0.996 43.066 42.059 0.018 0.000 1.157 73 L HN 0.484 nan 8.230 nan 0.000 0.436 74 Q N 2.688 122.521 119.800 0.054 0.000 2.501 74 Q HA 0.364 4.702 4.340 -0.003 0.000 0.288 74 Q C -2.100 173.931 176.000 0.051 0.000 1.051 74 Q CA -1.802 54.014 55.803 0.022 0.000 0.788 74 Q CB 1.365 30.093 28.738 -0.016 0.000 1.469 74 Q HN 0.209 nan 8.270 nan 0.000 0.416 75 P HA -0.255 nan 4.420 nan 0.000 0.214 75 P C 0.844 178.173 177.300 0.049 0.000 1.172 75 P CA 2.183 65.302 63.100 0.032 0.000 0.925 75 P CB 0.034 31.747 31.700 0.022 0.000 0.793 76 D N -1.253 119.192 120.400 0.075 0.000 2.310 76 D HA 0.057 4.695 4.640 -0.003 0.000 0.212 76 D C 1.092 177.430 176.300 0.062 0.000 0.965 76 D CA 1.456 55.499 54.000 0.071 0.000 0.879 76 D CB -0.334 40.516 40.800 0.084 0.000 0.921 76 D HN 0.334 nan 8.370 nan 0.000 0.510 77 G N -0.703 108.159 108.800 0.102 0.000 2.356 77 G HA2 0.245 4.204 3.960 -0.003 0.000 0.288 77 G HA3 0.245 4.204 3.960 -0.003 0.000 0.288 77 G C -2.020 172.957 174.900 0.128 0.000 1.302 77 G CA -0.509 44.627 45.100 0.061 0.000 0.887 77 G HN 0.274 nan 8.290 nan 0.000 0.521 78 L N 1.654 122.908 121.223 0.052 0.000 2.313 78 L HA 0.547 4.885 4.340 -0.003 0.000 0.282 78 L C 0.009 176.894 176.870 0.025 0.000 1.092 78 L CA -0.428 54.455 54.840 0.071 0.000 0.831 78 L CB 0.024 42.094 42.059 0.018 0.000 1.159 78 L HN 0.565 nan 8.230 nan 0.000 0.442 79 H N 6.870 125.926 119.070 -0.024 0.000 2.597 79 H HA 0.261 4.815 4.556 -0.003 0.000 0.303 79 H C -0.702 174.591 175.328 -0.059 0.000 1.057 79 H CA -0.657 55.376 56.048 -0.025 0.000 1.261 79 H CB 1.560 31.310 29.762 -0.021 0.000 1.397 79 H HN 0.491 nan 8.280 nan 0.000 0.461 80 L N 4.675 125.893 121.223 -0.008 0.000 2.283 80 L HA 0.232 4.570 4.340 -0.003 0.000 0.281 80 L C -0.014 176.723 176.870 -0.222 0.000 1.033 80 L CA -0.480 54.262 54.840 -0.163 0.000 0.848 80 L CB 0.555 42.489 42.059 -0.209 0.000 1.226 80 L HN 0.419 nan 8.230 nan 0.000 0.429 81 K N 4.330 124.613 120.400 -0.195 0.000 2.276 81 K HA 0.373 4.691 4.320 -0.003 0.000 0.283 81 K C -1.361 175.103 176.600 -0.227 0.000 1.044 81 K CA -0.277 55.952 56.287 -0.096 0.000 0.944 81 K CB 0.713 33.198 32.500 -0.024 0.000 1.012 81 K HN 0.273 nan 8.250 nan 0.000 0.472 82 F N 2.627 122.596 119.950 0.032 0.000 2.467 82 F HA 0.277 4.805 4.527 0.001 0.000 0.336 82 F C -0.022 175.812 175.800 0.057 0.000 1.123 82 F CA -0.715 57.309 58.000 0.039 0.000 0.964 82 F CB 1.812 40.833 39.000 0.035 0.000 1.136 82 F HN 0.407 nan 8.300 nan 0.000 0.447 83 E N 3.989 124.322 120.200 0.221 0.000 2.102 83 E HA 0.289 4.637 4.350 -0.003 0.000 0.263 83 E C -1.478 175.221 176.600 0.165 0.000 0.894 83 E CA -0.475 56.015 56.400 0.150 0.000 0.746 83 E CB 1.738 31.478 29.700 0.066 0.000 1.129 83 E HN 0.466 nan 8.360 nan 0.000 0.416 84 F N 1.770 121.750 119.950 0.049 0.000 2.507 84 F HA 0.367 4.892 4.527 -0.004 0.000 0.325 84 F C -0.604 175.194 175.800 -0.003 0.000 1.116 84 F CA -0.390 57.623 58.000 0.022 0.000 0.930 84 F CB 1.818 40.817 39.000 -0.001 0.000 1.146 84 F HN 0.097 nan 8.300 nan 0.000 0.447 85 T N 3.823 118.136 114.554 -0.401 0.000 2.815 85 T HA 0.314 4.662 4.350 -0.003 0.000 0.289 85 T C -0.516 174.073 174.700 -0.185 0.000 1.000 85 T CA -0.534 61.468 62.100 -0.164 0.000 0.958 85 T CB 1.268 70.043 68.868 -0.156 0.000 0.944 85 T HN 0.517 nan 8.240 nan 0.000 0.442 86 T N 2.938 117.550 114.554 0.098 0.000 2.845 86 T HA 0.496 4.844 4.350 -0.003 0.000 0.288 86 T C 0.028 174.743 174.700 0.024 0.000 0.980 86 T CA -0.480 61.694 62.100 0.123 0.000 1.071 86 T CB 0.969 69.918 68.868 0.135 0.000 0.941 86 T HN 0.312 nan 8.240 nan 0.000 0.487 87 V N 4.141 124.068 119.914 0.022 0.000 2.384 87 V HA 0.363 4.481 4.120 -0.003 0.000 0.287 87 V C -0.142 175.984 176.094 0.053 0.000 1.020 87 V CA -0.747 61.572 62.300 0.031 0.000 0.850 87 V CB 1.648 33.481 31.823 0.017 0.000 0.987 87 V HN 0.686 nan 8.190 nan 0.000 0.436 88 V N 7.842 127.813 119.914 0.095 0.000 2.328 88 V HA 0.371 4.489 4.120 -0.003 0.000 0.278 88 V C -1.992 174.237 176.094 0.224 0.000 1.021 88 V CA -1.544 60.859 62.300 0.173 0.000 0.838 88 V CB 1.332 33.291 31.823 0.227 0.000 0.999 88 V HN 0.768 nan 8.190 nan 0.000 0.447 89 P HA 0.338 nan 4.420 nan 0.000 0.274 89 P C 0.946 178.154 177.300 -0.153 0.000 1.246 89 P CA -0.592 62.511 63.100 0.005 0.000 0.795 89 P CB 0.768 32.462 31.700 -0.009 0.000 1.006 90 R N 1.264 121.502 120.500 -0.437 0.000 2.105 90 R HA -0.125 4.213 4.340 -0.003 0.000 0.239 90 R C 1.148 177.138 176.300 -0.517 0.000 1.135 90 R CA 1.815 57.352 56.100 -0.938 0.000 0.967 90 R CB -0.765 29.166 30.300 -0.616 0.000 0.861 90 R HN 0.664 nan 8.270 nan 0.000 0.442 91 D N 0.379 120.649 120.400 -0.217 0.000 2.363 91 D HA -0.080 4.558 4.640 -0.003 0.000 0.220 91 D C 0.418 176.717 176.300 -0.001 0.000 0.994 91 D CA 0.003 53.951 54.000 -0.087 0.000 0.890 91 D CB -0.341 40.425 40.800 -0.056 0.000 0.906 91 D HN 0.026 nan 8.370 nan 0.000 0.530 92 D N 2.507 122.937 120.400 0.050 0.000 2.525 92 D HA -0.042 4.596 4.640 -0.003 0.000 0.235 92 D C -1.169 175.218 176.300 0.146 0.000 1.137 92 D CA -1.084 52.998 54.000 0.136 0.000 0.868 92 D CB 1.888 42.836 40.800 0.246 0.000 1.180 92 D HN 0.015 nan 8.370 nan 0.000 0.465 93 P HA -0.051 nan 4.420 nan 0.000 0.236 93 P C 0.618 177.940 177.300 0.036 0.000 1.177 93 P CA 0.526 63.664 63.100 0.065 0.000 0.773 93 P CB 0.544 32.265 31.700 0.035 0.000 0.878 94 Q N -1.606 118.211 119.800 0.028 0.000 2.360 94 Q HA 0.113 4.451 4.340 -0.003 0.000 0.202 94 Q C 1.426 177.354 176.000 -0.121 0.000 0.915 94 Q CA -0.244 55.437 55.803 -0.203 0.000 0.943 94 Q CB -0.837 27.602 28.738 -0.499 0.000 1.064 94 Q HN 0.238 nan 8.270 nan 0.000 0.511 95 F N 2.025 121.991 119.950 0.027 0.000 2.065 95 F HA -0.255 4.270 4.527 -0.004 0.000 0.298 95 F C 1.367 177.216 175.800 0.082 0.000 1.112 95 F CA 1.836 59.915 58.000 0.131 0.000 1.212 95 F CB 0.189 39.245 39.000 0.093 0.000 0.975 95 F HN 0.051 nan 8.300 nan 0.000 0.476 96 D N -0.266 120.130 120.400 -0.006 0.000 2.144 96 D HA -0.189 4.450 4.640 -0.003 0.000 0.200 96 D C 2.124 178.332 176.300 -0.154 0.000 0.978 96 D CA 1.129 55.068 54.000 -0.102 0.000 0.833 96 D CB -0.657 40.168 40.800 0.041 0.000 0.961 96 D HN 0.474 nan 8.370 nan 0.000 0.470 97 N N -0.533 118.064 118.700 -0.172 0.000 2.080 97 N HA -0.162 4.576 4.740 -0.003 0.000 0.189 97 N C 1.877 177.301 175.510 -0.144 0.000 1.036 97 N CA 0.721 53.656 53.050 -0.192 0.000 0.846 97 N CB -0.076 38.248 38.487 -0.272 0.000 1.015 97 N HN 0.236 nan 8.380 nan 0.000 0.423 98 Y N 0.861 121.111 120.300 -0.084 0.000 2.081 98 Y HA -0.233 4.316 4.550 -0.002 0.000 0.280 98 Y C 2.594 178.421 175.900 -0.122 0.000 1.163 98 Y CA 0.999 59.051 58.100 -0.079 0.000 1.135 98 Y CB -0.310 38.102 38.460 -0.081 0.000 0.970 98 Y HN -0.048 nan 8.280 nan 0.000 0.498 99 V N 0.190 120.036 119.914 -0.113 0.000 2.427 99 V HA -0.292 3.826 4.120 -0.003 0.000 0.248 99 V C 2.235 178.279 176.094 -0.084 0.000 1.051 99 V CA 1.970 64.162 62.300 -0.179 0.000 1.048 99 V CB -0.515 31.066 31.823 -0.403 0.000 0.666 99 V HN 0.336 nan 8.190 nan 0.000 0.456 100 K N 0.172 120.525 120.400 -0.079 0.000 2.057 100 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 100 K C 2.072 178.662 176.600 -0.016 0.000 1.050 100 K CA 1.519 57.778 56.287 -0.046 0.000 0.935 100 K CB -0.189 32.282 32.500 -0.048 0.000 0.715 100 K HN 0.429 nan 8.250 nan 0.000 0.439 101 I N 0.771 121.356 120.570 0.026 0.000 2.226 101 I HA -0.354 3.814 4.170 -0.003 0.000 0.245 101 I C 2.441 178.582 176.117 0.041 0.000 1.100 101 I CA 0.881 62.219 61.300 0.064 0.000 1.374 101 I CB -0.400 37.702 38.000 0.170 0.000 1.057 101 I HN 0.301 nan 8.210 nan 0.000 0.413 102 C N 0.705 120.063 119.300 0.096 0.000 2.413 102 C HA -0.180 4.279 4.460 -0.003 0.000 0.276 102 C C 2.469 177.439 174.990 -0.033 0.000 1.248 102 C CA 0.769 59.833 59.018 0.076 0.000 1.742 102 C CB -1.070 26.739 27.740 0.115 0.000 2.017 102 C HN 0.522 nan 8.230 nan 0.000 0.481 103 D N 0.291 120.673 120.400 -0.031 0.000 2.116 103 D HA -0.158 4.481 4.640 -0.003 0.000 0.193 103 D C 2.305 178.562 176.300 -0.073 0.000 0.998 103 D CA 1.456 55.429 54.000 -0.044 0.000 0.836 103 D CB -0.458 40.321 40.800 -0.036 0.000 0.951 103 D HN 0.625 nan 8.370 nan 0.000 0.449 104 Q N -0.900 118.847 119.800 -0.087 0.000 2.096 104 Q HA -0.024 4.314 4.340 -0.003 0.000 0.197 104 Q C 2.304 178.193 176.000 -0.185 0.000 0.964 104 Q CA 0.990 56.730 55.803 -0.105 0.000 0.838 104 Q CB 0.129 28.818 28.738 -0.082 0.000 0.906 104 Q HN 0.305 nan 8.270 nan 0.000 0.444 105 C N -0.376 118.735 119.300 -0.316 0.000 2.518 105 C HA 0.151 4.609 4.460 -0.003 0.000 0.283 105 C C 0.982 175.575 174.990 -0.663 0.000 1.351 105 C CA -0.584 58.065 59.018 -0.615 0.000 1.745 105 C CB 0.196 27.268 27.740 -1.113 0.000 2.107 105 C HN 0.135 nan 8.230 nan 0.000 0.502 106 V N 3.563 123.195 119.914 -0.470 0.000 2.458 106 V HA 0.087 4.205 4.120 -0.003 0.000 0.287 106 V C 0.194 176.217 176.094 -0.117 0.000 1.009 106 V CA 1.085 63.266 62.300 -0.198 0.000 1.091 106 V CB -0.262 31.553 31.823 -0.012 0.000 0.960 106 V HN 0.592 nan 8.190 nan 0.000 0.476 107 D N 3.754 124.110 120.400 -0.074 0.000 2.983 107 D HA -0.180 4.458 4.640 -0.003 0.000 0.225 107 D C 1.430 177.692 176.300 -0.065 0.000 1.174 107 D CA 1.365 55.339 54.000 -0.044 0.000 0.831 107 D CB -1.195 39.593 40.800 -0.019 0.000 1.104 107 D HN 0.835 nan 8.370 nan 0.000 0.421 108 G N -0.205 108.528 108.800 -0.112 0.000 2.985 108 G HA2 0.130 4.088 3.960 -0.003 0.000 0.209 108 G HA3 0.130 4.088 3.960 -0.003 0.000 0.209 108 G C 0.750 175.607 174.900 -0.072 0.000 1.165 108 G CA 0.306 45.342 45.100 -0.105 0.000 0.776 108 G HN 0.424 nan 8.290 nan 0.000 0.541 109 V N 0.787 120.669 119.914 -0.053 0.000 2.625 109 V HA 0.359 4.477 4.120 -0.003 0.000 0.305 109 V C 1.480 177.561 176.094 -0.021 0.000 1.055 109 V CA 2.013 64.297 62.300 -0.026 0.000 1.209 109 V CB 0.412 32.231 31.823 -0.006 0.000 0.877 109 V HN 1.056 nan 8.190 nan 0.000 0.489 110 G N 3.671 112.461 108.800 -0.017 0.000 2.218 110 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.216 110 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.216 110 G C 0.291 175.180 174.900 -0.018 0.000 0.994 110 G CA 0.533 45.625 45.100 -0.014 0.000 0.637 110 G HN 1.709 nan 8.290 nan 0.000 0.505 111 T N -1.495 113.043 114.554 -0.026 0.000 2.930 111 T HA 0.843 5.191 4.350 -0.003 0.000 0.290 111 T C -0.316 174.366 174.700 -0.031 0.000 1.052 111 T CA -0.097 61.986 62.100 -0.028 0.000 1.017 111 T CB 2.452 71.299 68.868 -0.035 0.000 1.137 111 T HN 1.053 nan 8.240 nan 0.000 0.511 112 R N 0.073 120.557 120.500 -0.026 0.000 2.764 112 R HA 0.746 5.084 4.340 -0.003 0.000 0.270 112 R C -3.093 173.192 176.300 -0.024 0.000 1.014 112 R CA -2.013 54.072 56.100 -0.025 0.000 0.904 112 R CB -0.287 30.003 30.300 -0.017 0.000 1.236 112 R HN 0.411 nan 8.270 nan 0.000 0.466 113 P HA 0.201 nan 4.420 nan 0.000 0.274 113 P C -0.936 176.356 177.300 -0.014 0.000 1.246 113 P CA -0.590 62.499 63.100 -0.019 0.000 0.795 113 P CB 0.551 32.240 31.700 -0.018 0.000 1.006 114 K N 0.000 120.393 120.400 -0.012 0.000 2.780 114 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 114 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 114 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543