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 3c1r_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMVSQETIKH VKDLIAENEI FVASKTYCPY CHAALNTLFE KLKVPRSKVL DATA SEQUENCE VLQLNDMKEG ADIQAALYEI NGQRTVPNIY INGKHIGGND DLQELRETGE DATA SEQUENCE LEELLEPILA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.353 175.328 0.041 0.000 0.993 0 H CA 0.000 56.070 56.048 0.037 0.000 1.023 0 H CB 0.000 29.776 29.762 0.024 0.000 1.292 1 M N 0.852 120.516 119.600 0.106 0.000 2.447 1 M HA 0.026 4.523 4.480 0.028 0.000 0.264 1 M C 1.045 177.391 176.300 0.075 0.000 1.095 1 M CA 0.639 55.990 55.300 0.086 0.000 1.125 1 M CB 0.501 33.145 32.600 0.074 0.000 1.389 1 M HN 0.287 nan 8.290 nan 0.000 0.459 2 V N -1.758 118.202 119.914 0.078 0.000 2.881 2 V HA 0.757 4.894 4.120 0.028 0.000 0.316 2 V C 0.059 176.189 176.094 0.061 0.000 1.070 2 V CA -1.147 61.192 62.300 0.065 0.000 0.976 2 V CB 1.375 33.237 31.823 0.065 0.000 1.038 2 V HN 0.312 nan 8.190 nan 0.000 0.446 3 S N 2.407 118.136 115.700 0.048 0.000 2.579 3 S HA 0.176 4.663 4.470 0.028 0.000 0.275 3 S C 0.778 175.402 174.600 0.040 0.000 1.345 3 S CA -0.245 57.979 58.200 0.039 0.000 1.031 3 S CB 1.066 64.283 63.200 0.027 0.000 0.892 3 S HN 0.837 nan 8.310 nan 0.000 0.529 4 Q N 1.014 120.834 119.800 0.033 0.000 2.170 4 Q HA -0.143 4.214 4.340 0.028 0.000 0.203 4 Q C 2.026 178.041 176.000 0.025 0.000 0.976 4 Q CA 1.669 57.489 55.803 0.029 0.000 0.858 4 Q CB -0.512 28.239 28.738 0.022 0.000 0.907 4 Q HN 0.993 nan 8.270 nan 0.000 0.433 5 E N -0.086 120.127 120.200 0.022 0.000 2.049 5 E HA -0.175 4.191 4.350 0.028 0.000 0.198 5 E C 1.594 178.219 176.600 0.042 0.000 1.007 5 E CA 1.774 58.185 56.400 0.019 0.000 0.809 5 E CB 0.215 29.916 29.700 0.003 0.000 0.749 5 E HN 0.272 nan 8.360 nan 0.000 0.450 6 T N 1.134 115.716 114.554 0.046 0.000 2.777 6 T HA -0.092 4.275 4.350 0.028 0.000 0.266 6 T C 1.928 176.676 174.700 0.079 0.000 1.040 6 T CA 1.177 63.325 62.100 0.080 0.000 1.141 6 T CB -0.172 68.737 68.868 0.068 0.000 0.868 6 T HN 0.184 nan 8.240 nan 0.000 0.444 7 I N 0.654 121.252 120.570 0.046 0.000 2.208 7 I HA -0.210 3.976 4.170 0.028 0.000 0.245 7 I C 2.584 178.700 176.117 -0.002 0.000 1.097 7 I CA 1.433 62.745 61.300 0.020 0.000 1.363 7 I CB -0.262 37.749 38.000 0.018 0.000 1.051 7 I HN 0.204 nan 8.210 nan 0.000 0.413 8 K N -0.503 119.906 120.400 0.015 0.000 2.097 8 K HA -0.211 4.126 4.320 0.028 0.000 0.205 8 K C 2.220 178.821 176.600 0.001 0.000 1.050 8 K CA 1.054 57.341 56.287 -0.000 0.000 0.938 8 K CB -0.296 32.210 32.500 0.010 0.000 0.718 8 K HN 0.439 nan 8.250 nan 0.000 0.442 9 H N 0.304 119.336 119.070 -0.063 0.000 2.321 9 H HA -0.107 4.468 4.556 0.031 0.000 0.300 9 H C 1.836 177.085 175.328 -0.132 0.000 1.087 9 H CA 1.588 57.588 56.048 -0.080 0.000 1.319 9 H CB 0.251 29.981 29.762 -0.053 0.000 1.379 9 H HN -0.053 nan 8.280 nan 0.000 0.501 10 V N 1.453 121.231 119.914 -0.227 0.000 2.358 10 V HA -0.223 3.914 4.120 0.028 0.000 0.246 10 V C 2.533 178.397 176.094 -0.383 0.000 1.047 10 V CA 1.876 63.975 62.300 -0.335 0.000 1.035 10 V CB -0.430 31.319 31.823 -0.123 0.000 0.658 10 V HN 0.358 nan 8.190 nan 0.000 0.452 11 K N -0.152 120.100 120.400 -0.247 0.000 2.103 11 K HA -0.209 4.128 4.320 0.028 0.000 0.207 11 K C 1.914 178.355 176.600 -0.265 0.000 1.048 11 K CA 1.741 57.886 56.287 -0.238 0.000 0.930 11 K CB -0.319 32.099 32.500 -0.136 0.000 0.716 11 K HN 0.459 nan 8.250 nan 0.000 0.444 12 D N 1.067 121.320 120.400 -0.245 0.000 2.097 12 D HA -0.141 4.516 4.640 0.028 0.000 0.195 12 D C 1.944 178.045 176.300 -0.332 0.000 0.989 12 D CA 1.008 54.871 54.000 -0.228 0.000 0.827 12 D CB -0.263 40.445 40.800 -0.153 0.000 0.966 12 D HN 0.109 nan 8.370 nan 0.000 0.456 13 L N 0.383 121.289 121.223 -0.528 0.000 2.042 13 L HA -0.163 4.194 4.340 0.028 0.000 0.210 13 L C 2.516 178.958 176.870 -0.713 0.000 1.076 13 L CA 0.767 55.188 54.840 -0.698 0.000 0.749 13 L CB -0.368 41.027 42.059 -1.106 0.000 0.893 13 L HN 0.040 nan 8.230 nan 0.000 0.432 14 I N -0.201 119.940 120.570 -0.714 0.000 2.226 14 I HA -0.259 3.928 4.170 0.028 0.000 0.245 14 I C 2.724 178.677 176.117 -0.273 0.000 1.100 14 I CA 1.258 62.225 61.300 -0.555 0.000 1.374 14 I CB -0.377 37.179 38.000 -0.741 0.000 1.057 14 I HN 0.191 nan 8.210 nan 0.000 0.413 15 A N 0.124 122.803 122.820 -0.236 0.000 1.930 15 A HA -0.119 4.218 4.320 0.028 0.000 0.215 15 A C 2.138 179.666 177.584 -0.093 0.000 1.176 15 A CA 1.115 53.075 52.037 -0.128 0.000 0.632 15 A CB -0.374 18.559 19.000 -0.112 0.000 0.819 15 A HN 0.403 nan 8.150 nan 0.000 0.445 16 E N 0.206 120.333 120.200 -0.121 0.000 2.299 16 E HA 0.003 4.370 4.350 0.028 0.000 0.193 16 E C -0.277 176.297 176.600 -0.044 0.000 0.998 16 E CA 0.106 56.459 56.400 -0.078 0.000 0.851 16 E CB 0.069 29.715 29.700 -0.091 0.000 0.795 16 E HN 0.500 nan 8.360 nan 0.000 0.492 17 N N 0.864 119.539 118.700 -0.041 0.000 2.362 17 N HA 0.078 4.835 4.740 0.028 0.000 0.298 17 N C 0.198 175.744 175.510 0.061 0.000 1.048 17 N CA -0.108 52.956 53.050 0.025 0.000 0.858 17 N CB 1.632 40.156 38.487 0.062 0.000 1.218 17 N HN 0.044 nan 8.380 nan 0.000 0.488 18 E N 1.073 121.314 120.200 0.069 0.000 2.085 18 E HA -0.034 4.333 4.350 0.028 0.000 0.194 18 E C 0.088 176.751 176.600 0.104 0.000 0.994 18 E CA 1.039 57.483 56.400 0.074 0.000 0.801 18 E CB 0.286 30.023 29.700 0.063 0.000 0.743 18 E HN 0.533 nan 8.360 nan 0.000 0.453 19 I N 0.020 120.670 120.570 0.133 0.000 2.619 19 I HA 0.263 4.450 4.170 0.028 0.000 0.292 19 I C -1.190 175.071 176.117 0.240 0.000 1.100 19 I CA -0.984 60.412 61.300 0.159 0.000 1.043 19 I CB 2.039 40.101 38.000 0.105 0.000 1.239 19 I HN -0.121 nan 8.210 nan 0.000 0.420 20 F N 7.330 127.339 119.950 0.097 0.000 2.518 20 F HA 0.713 5.251 4.527 0.018 0.000 0.323 20 F C -1.382 174.492 175.800 0.123 0.000 1.129 20 F CA -0.781 57.273 58.000 0.090 0.000 0.920 20 F CB 1.497 40.524 39.000 0.045 0.000 1.160 20 F HN 0.041 nan 8.300 nan 0.000 0.440 21 V N 5.990 125.587 119.914 -0.528 0.000 2.443 21 V HA 0.666 4.803 4.120 0.028 0.000 0.293 21 V C -0.100 175.605 176.094 -0.649 0.000 1.021 21 V CA -0.877 61.128 62.300 -0.493 0.000 0.848 21 V CB 1.220 32.914 31.823 -0.215 0.000 0.998 21 V HN 1.036 nan 8.190 nan 0.000 0.424 22 A N 3.815 126.260 122.820 -0.625 0.000 2.404 22 A HA 0.745 5.081 4.320 0.028 0.000 0.273 22 A C 0.355 177.852 177.584 -0.144 0.000 1.144 22 A CA 0.269 52.098 52.037 -0.348 0.000 0.806 22 A CB 0.699 19.605 19.000 -0.156 0.000 1.080 22 A HN 0.924 nan 8.150 nan 0.000 0.509 23 S N 2.363 118.017 115.700 -0.077 0.000 2.851 23 S HA 0.792 5.278 4.470 0.028 0.000 0.313 23 S C -0.734 173.867 174.600 0.001 0.000 1.163 23 S CA -0.666 57.514 58.200 -0.033 0.000 0.850 23 S CB 1.295 64.474 63.200 -0.035 0.000 1.245 23 S HN 0.713 nan 8.310 nan 0.000 0.558 24 K N 0.768 121.171 120.400 0.006 0.000 2.512 24 K HA 0.452 4.789 4.320 0.028 0.000 0.263 24 K C -1.032 175.557 176.600 -0.018 0.000 0.966 24 K CA -0.766 55.531 56.287 0.016 0.000 0.851 24 K CB 1.917 34.441 32.500 0.040 0.000 1.395 24 K HN 0.846 nan 8.250 nan 0.000 0.440 25 T N -0.909 113.628 114.554 -0.028 0.000 2.926 25 T HA 0.118 4.485 4.350 0.028 0.000 0.307 25 T C 0.061 174.714 174.700 -0.077 0.000 1.059 25 T CA -0.028 61.972 62.100 -0.167 0.000 1.122 25 T CB -0.199 68.610 68.868 -0.098 0.000 0.972 25 T HN 0.609 nan 8.240 nan 0.000 0.545 26 Y N -1.242 119.066 120.300 0.014 0.000 3.001 26 Y HA -0.169 4.399 4.550 0.031 0.000 0.199 26 Y C 0.757 176.661 175.900 0.005 0.000 1.320 26 Y CA 0.096 58.194 58.100 -0.003 0.000 0.974 26 Y CB -2.182 36.272 38.460 -0.010 0.000 1.291 26 Y HN 1.013 nan 8.280 nan 0.000 0.465 27 C N 1.710 121.042 119.300 0.053 0.000 2.386 27 C HA 0.487 4.964 4.460 0.028 0.000 0.318 27 C C -0.676 174.343 174.990 0.048 0.000 1.128 27 C CA -2.061 56.996 59.018 0.065 0.000 1.438 27 C CB 0.476 28.252 27.740 0.060 0.000 1.987 27 C HN 0.323 nan 8.230 nan 0.000 0.426 28 P HA -0.133 nan 4.420 nan 0.000 0.216 28 P C 0.689 177.908 177.300 -0.137 0.000 1.153 28 P CA 1.761 64.793 63.100 -0.113 0.000 0.858 28 P CB -0.019 31.517 31.700 -0.273 0.000 0.789 29 Y N -1.633 118.693 120.300 0.043 0.000 2.373 29 Y HA -0.123 4.443 4.550 0.026 0.000 0.293 29 Y C 2.557 178.451 175.900 -0.009 0.000 1.129 29 Y CA 0.441 58.548 58.100 0.012 0.000 1.226 29 Y CB -1.412 37.046 38.460 -0.003 0.000 1.000 29 Y HN 0.020 nan 8.280 nan 0.000 0.549 30 C N -1.061 118.314 119.300 0.125 0.000 2.453 30 C HA -0.205 4.272 4.460 0.028 0.000 0.277 30 C C 2.666 177.668 174.990 0.019 0.000 1.262 30 C CA 1.597 60.643 59.018 0.047 0.000 1.718 30 C CB -1.274 26.486 27.740 0.034 0.000 2.031 30 C HN 0.643 nan 8.230 nan 0.000 0.480 31 H N 1.626 120.675 119.070 -0.035 0.000 2.319 31 H HA -0.092 4.482 4.556 0.030 0.000 0.299 31 H C 2.155 177.456 175.328 -0.044 0.000 1.092 31 H CA 2.233 58.255 56.048 -0.043 0.000 1.302 31 H CB -0.336 29.396 29.762 -0.050 0.000 1.373 31 H HN 0.335 nan 8.280 nan 0.000 0.497 32 A N 1.011 123.753 122.820 -0.130 0.000 1.892 32 A HA -0.175 4.162 4.320 0.028 0.000 0.218 32 A C 2.665 180.149 177.584 -0.168 0.000 1.188 32 A CA 2.261 54.208 52.037 -0.151 0.000 0.631 32 A CB -1.544 17.448 19.000 -0.013 0.000 0.822 32 A HN 0.677 nan 8.150 nan 0.000 0.447 33 A N -0.499 122.248 122.820 -0.121 0.000 1.898 33 A HA 0.016 4.353 4.320 0.028 0.000 0.216 33 A C 2.180 179.606 177.584 -0.264 0.000 1.181 33 A CA 1.451 53.396 52.037 -0.154 0.000 0.620 33 A CB -0.570 18.358 19.000 -0.120 0.000 0.819 33 A HN 0.477 nan 8.150 nan 0.000 0.442 34 L N -0.596 120.448 121.223 -0.298 0.000 2.093 34 L HA -0.175 4.182 4.340 0.028 0.000 0.208 34 L C 2.496 179.142 176.870 -0.374 0.000 1.085 34 L CA 1.602 56.170 54.840 -0.453 0.000 0.755 34 L CB -0.672 41.250 42.059 -0.228 0.000 0.904 34 L HN 0.530 nan 8.230 nan 0.000 0.435 35 N N -0.211 118.303 118.700 -0.310 0.000 2.104 35 N HA -0.180 4.577 4.740 0.028 0.000 0.190 35 N C 1.695 177.109 175.510 -0.160 0.000 1.024 35 N CA 2.032 54.942 53.050 -0.234 0.000 0.853 35 N CB -0.024 38.229 38.487 -0.390 0.000 1.008 35 N HN 0.106 nan 8.380 nan 0.000 0.424 36 T N 0.806 115.249 114.554 -0.184 0.000 2.622 36 T HA -0.106 4.261 4.350 0.028 0.000 0.266 36 T C 1.864 176.480 174.700 -0.141 0.000 1.047 36 T CA 1.393 63.413 62.100 -0.134 0.000 1.159 36 T CB -0.424 68.369 68.868 -0.124 0.000 0.863 36 T HN 0.162 nan 8.240 nan 0.000 0.422 37 L N -0.473 120.600 121.223 -0.251 0.000 1.989 37 L HA -0.082 4.275 4.340 0.028 0.000 0.211 37 L C 2.427 179.227 176.870 -0.116 0.000 1.071 37 L CA 1.508 56.181 54.840 -0.280 0.000 0.749 37 L CB -0.528 41.200 42.059 -0.551 0.000 0.890 37 L HN 0.225 nan 8.230 nan 0.000 0.431 38 F N -0.671 119.255 119.950 -0.040 0.000 2.262 38 F HA -0.021 4.514 4.527 0.013 0.000 0.292 38 F C 2.650 178.434 175.800 -0.027 0.000 1.081 38 F CA 0.555 58.537 58.000 -0.029 0.000 1.355 38 F CB -0.498 38.484 39.000 -0.030 0.000 1.069 38 F HN -0.002 nan 8.300 nan 0.000 0.506 39 E N 0.283 120.571 120.200 0.146 0.000 2.079 39 E HA -0.018 4.349 4.350 0.028 0.000 0.191 39 E C 2.156 178.778 176.600 0.038 0.000 0.961 39 E CA 0.529 56.975 56.400 0.077 0.000 0.823 39 E CB -0.134 29.595 29.700 0.049 0.000 0.789 39 E HN 0.192 nan 8.360 nan 0.000 0.459 40 K N 0.819 121.224 120.400 0.009 0.000 2.031 40 K HA 0.039 4.376 4.320 0.028 0.000 0.205 40 K C 2.209 178.811 176.600 0.003 0.000 1.049 40 K CA 0.770 57.055 56.287 -0.003 0.000 0.939 40 K CB -0.155 32.331 32.500 -0.024 0.000 0.717 40 K HN 0.140 nan 8.250 nan 0.000 0.438 41 L N 0.485 121.710 121.223 0.003 0.000 2.640 41 L HA 0.148 4.505 4.340 0.028 0.000 0.230 41 L C 0.008 176.897 176.870 0.032 0.000 1.123 41 L CA -0.101 54.743 54.840 0.007 0.000 0.900 41 L CB -0.116 41.935 42.059 -0.013 0.000 1.146 41 L HN 0.122 nan 8.230 nan 0.000 0.484 42 K N 0.284 120.719 120.400 0.057 0.000 3.077 42 K HA -0.156 4.181 4.320 0.028 0.000 0.264 42 K C -0.207 176.448 176.600 0.092 0.000 1.008 42 K CA -0.011 56.321 56.287 0.075 0.000 0.740 42 K CB -1.774 30.753 32.500 0.044 0.000 1.273 42 K HN 0.070 nan 8.250 nan 0.000 0.477 43 V N 1.247 121.242 119.914 0.135 0.000 2.521 43 V HA 0.057 4.194 4.120 0.028 0.000 0.286 43 V C -1.643 174.575 176.094 0.206 0.000 1.034 43 V CA -1.154 61.239 62.300 0.156 0.000 1.045 43 V CB 0.481 32.394 31.823 0.150 0.000 0.974 43 V HN 0.102 nan 8.190 nan 0.000 0.480 44 P HA 0.114 nan 4.420 nan 0.000 0.261 44 P C 0.772 178.092 177.300 0.034 0.000 1.183 44 P CA 0.160 63.290 63.100 0.049 0.000 0.761 44 P CB 0.371 32.090 31.700 0.032 0.000 0.785 45 R N 2.054 122.449 120.500 -0.174 0.000 2.117 45 R HA -0.157 4.200 4.340 0.028 0.000 0.243 45 R C 2.053 178.277 176.300 -0.127 0.000 1.143 45 R CA 2.127 57.976 56.100 -0.418 0.000 0.968 45 R CB -0.616 29.278 30.300 -0.676 0.000 0.863 45 R HN 0.584 nan 8.270 nan 0.000 0.444 46 S N 0.527 116.185 115.700 -0.071 0.000 2.507 46 S HA -0.069 4.418 4.470 0.028 0.000 0.235 46 S C 1.460 176.076 174.600 0.027 0.000 0.988 46 S CA 0.819 59.006 58.200 -0.021 0.000 0.944 46 S CB 0.041 63.228 63.200 -0.022 0.000 0.762 46 S HN 0.280 nan 8.310 nan 0.000 0.526 47 K N 0.582 121.015 120.400 0.055 0.000 2.426 47 K HA 0.233 4.570 4.320 0.028 0.000 0.193 47 K C -0.464 176.208 176.600 0.120 0.000 1.028 47 K CA 0.129 56.465 56.287 0.080 0.000 1.047 47 K CB 0.408 32.956 32.500 0.081 0.000 0.821 47 K HN 0.257 nan 8.250 nan 0.000 0.513 48 V N 2.244 122.256 119.914 0.164 0.000 2.448 48 V HA 0.218 4.355 4.120 0.028 0.000 0.295 48 V C -0.759 175.452 176.094 0.193 0.000 1.025 48 V CA -1.052 61.377 62.300 0.216 0.000 0.859 48 V CB 1.610 33.654 31.823 0.369 0.000 0.988 48 V HN 0.036 nan 8.190 nan 0.000 0.431 49 L N 6.862 128.208 121.223 0.204 0.000 2.257 49 L HA 0.616 4.973 4.340 0.028 0.000 0.290 49 L C -0.424 176.565 176.870 0.200 0.000 1.044 49 L CA 0.278 55.248 54.840 0.217 0.000 0.810 49 L CB 1.340 43.563 42.059 0.274 0.000 1.193 49 L HN 0.465 nan 8.230 nan 0.000 0.425 50 V N 6.894 126.895 119.914 0.146 0.000 2.384 50 V HA 0.427 4.564 4.120 0.028 0.000 0.287 50 V C 0.032 176.173 176.094 0.079 0.000 1.020 50 V CA -0.560 61.785 62.300 0.075 0.000 0.850 50 V CB 1.363 33.251 31.823 0.108 0.000 0.987 50 V HN 0.597 nan 8.190 nan 0.000 0.436 51 L N 4.554 125.806 121.223 0.049 0.000 2.307 51 L HA 0.541 4.898 4.340 0.028 0.000 0.284 51 L C -0.370 176.526 176.870 0.044 0.000 1.023 51 L CA -0.726 54.168 54.840 0.089 0.000 0.810 51 L CB 1.947 44.111 42.059 0.174 0.000 1.231 51 L HN 0.576 nan 8.230 nan 0.000 0.423 52 Q N 3.003 122.832 119.800 0.049 0.000 2.421 52 Q HA 0.285 4.642 4.340 0.028 0.000 0.242 52 Q C 0.785 176.816 176.000 0.051 0.000 1.024 52 Q CA -0.015 55.809 55.803 0.034 0.000 0.891 52 Q CB 1.350 30.101 28.738 0.022 0.000 1.222 52 Q HN 0.591 nan 8.270 nan 0.000 0.483 53 L N 1.409 122.663 121.223 0.053 0.000 2.046 53 L HA -0.224 4.133 4.340 0.028 0.000 0.208 53 L C 1.822 178.727 176.870 0.058 0.000 1.077 53 L CA 1.143 56.023 54.840 0.065 0.000 0.747 53 L CB -0.464 41.635 42.059 0.066 0.000 0.896 53 L HN 0.740 nan 8.230 nan 0.000 0.432 54 N N -0.861 117.871 118.700 0.053 0.000 2.443 54 N HA -0.210 4.547 4.740 0.028 0.000 0.184 54 N C 0.689 176.230 175.510 0.053 0.000 1.037 54 N CA 1.291 54.373 53.050 0.054 0.000 0.896 54 N CB -0.401 38.122 38.487 0.060 0.000 0.959 54 N HN 0.342 nan 8.380 nan 0.000 0.442 55 D N -0.290 120.142 120.400 0.053 0.000 2.395 55 D HA 0.238 4.895 4.640 0.028 0.000 0.213 55 D C -0.041 176.288 176.300 0.048 0.000 1.110 55 D CA 0.026 54.056 54.000 0.050 0.000 0.835 55 D CB 0.363 41.192 40.800 0.049 0.000 0.965 55 D HN 0.337 nan 8.370 nan 0.000 0.505 56 M N 0.164 119.795 119.600 0.052 0.000 2.436 56 M HA 0.249 4.746 4.480 0.028 0.000 0.331 56 M C 1.394 177.721 176.300 0.045 0.000 1.135 56 M CA -0.624 54.707 55.300 0.052 0.000 0.987 56 M CB 3.089 35.730 32.600 0.068 0.000 1.687 56 M HN -0.350 nan 8.290 nan 0.000 0.445 57 K N 1.371 121.792 120.400 0.036 0.000 2.063 57 K HA -0.134 4.203 4.320 0.028 0.000 0.208 57 K C 0.769 177.389 176.600 0.033 0.000 1.048 57 K CA 1.543 57.848 56.287 0.029 0.000 0.928 57 K CB 0.313 32.825 32.500 0.020 0.000 0.713 57 K HN 0.607 nan 8.250 nan 0.000 0.442 58 E N 0.022 120.245 120.200 0.039 0.000 2.512 58 E HA -0.018 4.349 4.350 0.028 0.000 0.195 58 E C 1.533 178.174 176.600 0.068 0.000 1.083 58 E CA 0.391 56.820 56.400 0.047 0.000 0.873 58 E CB 0.210 29.936 29.700 0.044 0.000 0.897 58 E HN 0.515 nan 8.360 nan 0.000 0.514 59 G N 1.973 110.812 108.800 0.064 0.000 2.511 59 G HA2 -0.301 3.675 3.960 0.028 0.000 0.216 59 G HA3 -0.301 3.675 3.960 0.028 0.000 0.216 59 G C 1.694 176.635 174.900 0.069 0.000 1.218 59 G CA 1.326 46.469 45.100 0.071 0.000 0.788 59 G HN 0.420 nan 8.290 nan 0.000 0.560 60 A N 0.765 123.617 122.820 0.054 0.000 1.908 60 A HA -0.135 4.202 4.320 0.028 0.000 0.218 60 A C 2.090 179.708 177.584 0.056 0.000 1.181 60 A CA 2.424 54.490 52.037 0.048 0.000 0.627 60 A CB -0.671 18.350 19.000 0.035 0.000 0.818 60 A HN 0.426 nan 8.150 nan 0.000 0.445 61 D N -0.249 120.186 120.400 0.058 0.000 2.117 61 D HA -0.121 4.536 4.640 0.028 0.000 0.197 61 D C 1.689 178.040 176.300 0.084 0.000 0.987 61 D CA 1.425 55.463 54.000 0.064 0.000 0.829 61 D CB -0.236 40.597 40.800 0.054 0.000 0.961 61 D HN 0.492 nan 8.370 nan 0.000 0.460 62 I N -0.021 120.609 120.570 0.101 0.000 2.252 62 I HA -0.232 3.955 4.170 0.028 0.000 0.245 62 I C 2.564 178.756 176.117 0.125 0.000 1.102 62 I CA 0.955 62.331 61.300 0.126 0.000 1.385 62 I CB -0.283 37.812 38.000 0.158 0.000 1.064 62 I HN 0.122 nan 8.210 nan 0.000 0.414 63 Q N 0.824 120.690 119.800 0.110 0.000 2.096 63 Q HA -0.235 4.122 4.340 0.028 0.000 0.204 63 Q C 2.255 178.327 176.000 0.120 0.000 0.982 63 Q CA 2.117 57.985 55.803 0.107 0.000 0.850 63 Q CB -0.113 28.671 28.738 0.078 0.000 0.901 63 Q HN 0.558 nan 8.270 nan 0.000 0.422 64 A N 0.287 123.169 122.820 0.104 0.000 1.930 64 A HA -0.047 4.290 4.320 0.028 0.000 0.217 64 A C 2.252 179.924 177.584 0.147 0.000 1.175 64 A CA 1.421 53.532 52.037 0.122 0.000 0.627 64 A CB -0.960 18.090 19.000 0.083 0.000 0.815 64 A HN 0.532 nan 8.150 nan 0.000 0.443 65 A N -0.046 122.839 122.820 0.109 0.000 1.883 65 A HA -0.098 4.239 4.320 0.028 0.000 0.217 65 A C 2.161 179.790 177.584 0.076 0.000 1.186 65 A CA 1.599 53.685 52.037 0.082 0.000 0.624 65 A CB -0.677 18.366 19.000 0.071 0.000 0.822 65 A HN 0.470 nan 8.150 nan 0.000 0.444 66 L N -2.113 119.176 121.223 0.111 0.000 2.046 66 L HA -0.216 4.140 4.340 0.028 0.000 0.208 66 L C 2.582 179.502 176.870 0.084 0.000 1.077 66 L CA 1.819 56.728 54.840 0.115 0.000 0.747 66 L CB -0.668 41.494 42.059 0.172 0.000 0.896 66 L HN 0.605 nan 8.230 nan 0.000 0.432 67 Y N 1.093 121.401 120.300 0.014 0.000 2.165 67 Y HA -0.284 4.283 4.550 0.028 0.000 0.286 67 Y C 2.470 178.353 175.900 -0.029 0.000 1.155 67 Y CA 1.779 59.874 58.100 -0.008 0.000 1.164 67 Y CB -0.169 38.289 38.460 -0.003 0.000 0.978 67 Y HN 0.217 nan 8.280 nan 0.000 0.513 68 E N -0.096 120.012 120.200 -0.153 0.000 2.072 68 E HA -0.170 4.197 4.350 0.028 0.000 0.191 68 E C 2.270 178.743 176.600 -0.212 0.000 0.985 68 E CA 1.586 57.842 56.400 -0.240 0.000 0.801 68 E CB -0.215 29.433 29.700 -0.087 0.000 0.750 68 E HN 0.551 nan 8.360 nan 0.000 0.452 69 I N 1.743 122.239 120.570 -0.124 0.000 2.202 69 I HA -0.253 3.934 4.170 0.028 0.000 0.242 69 I C 1.781 177.818 176.117 -0.133 0.000 1.091 69 I CA 1.527 62.771 61.300 -0.093 0.000 1.368 69 I CB -0.187 37.791 38.000 -0.037 0.000 1.058 69 I HN 0.158 nan 8.210 nan 0.000 0.410 70 N N -0.644 117.939 118.700 -0.195 0.000 2.159 70 N HA 0.174 4.931 4.740 0.028 0.000 0.217 70 N C 1.141 176.501 175.510 -0.250 0.000 1.223 70 N CA 0.483 53.348 53.050 -0.308 0.000 0.896 70 N CB 0.971 38.989 38.487 -0.782 0.000 1.064 70 N HN 0.215 nan 8.380 nan 0.000 0.518 71 G N -0.224 108.397 108.800 -0.298 0.000 2.179 71 G HA2 -0.362 3.615 3.960 0.028 0.000 0.260 71 G HA3 -0.362 3.615 3.960 0.028 0.000 0.260 71 G C -0.303 174.607 174.900 0.017 0.000 0.977 71 G CA 0.443 45.353 45.100 -0.317 0.000 0.641 71 G HN 0.668 nan 8.290 nan 0.000 0.533 72 Q N -0.109 119.740 119.800 0.081 0.000 2.241 72 Q HA 0.618 4.975 4.340 0.028 0.000 0.254 72 Q C 1.376 177.529 176.000 0.254 0.000 0.917 72 Q CA -0.761 55.147 55.803 0.175 0.000 0.919 72 Q CB 0.509 29.341 28.738 0.156 0.000 1.237 72 Q HN 0.541 nan 8.270 nan 0.000 0.434 73 R N 0.639 121.254 120.500 0.191 0.000 2.437 73 R HA 0.192 4.549 4.340 0.028 0.000 0.257 73 R C 0.112 176.444 176.300 0.052 0.000 0.927 73 R CA 0.031 56.194 56.100 0.103 0.000 1.078 73 R CB 0.403 30.670 30.300 -0.054 0.000 1.161 73 R HN 0.540 nan 8.270 nan 0.000 0.529 74 T N -1.197 113.391 114.554 0.056 0.000 2.940 74 T HA 0.600 4.966 4.350 0.028 0.000 0.288 74 T C 0.214 174.939 174.700 0.041 0.000 1.033 74 T CA -0.783 61.338 62.100 0.034 0.000 1.033 74 T CB 2.087 70.960 68.868 0.008 0.000 1.079 74 T HN 0.040 nan 8.240 nan 0.000 0.496 75 V N -0.879 119.056 119.914 0.036 0.000 2.630 75 V HA 0.781 4.918 4.120 0.028 0.000 0.305 75 V C -2.580 173.534 176.094 0.034 0.000 1.046 75 V CA -2.657 59.660 62.300 0.027 0.000 0.934 75 V CB 0.829 32.668 31.823 0.026 0.000 1.003 75 V HN 0.910 nan 8.190 nan 0.000 0.451 76 P HA 0.249 nan 4.420 nan 0.000 0.271 76 P C -1.031 176.252 177.300 -0.030 0.000 1.218 76 P CA -0.023 63.065 63.100 -0.021 0.000 0.780 76 P CB 0.637 32.317 31.700 -0.034 0.000 0.901 77 N N 2.638 121.314 118.700 -0.040 0.000 2.531 77 N HA 0.347 5.104 4.740 0.028 0.000 0.268 77 N C -1.091 174.399 175.510 -0.033 0.000 1.023 77 N CA -0.506 52.553 53.050 0.015 0.000 0.896 77 N CB 0.255 38.808 38.487 0.111 0.000 1.233 77 N HN 0.272 nan 8.380 nan 0.000 0.512 78 I N 2.975 123.494 120.570 -0.085 0.000 2.412 78 I HA 0.354 4.541 4.170 0.028 0.000 0.296 78 I C -0.743 175.314 176.117 -0.099 0.000 0.987 78 I CA -0.734 60.512 61.300 -0.090 0.000 1.180 78 I CB 1.024 38.938 38.000 -0.145 0.000 1.340 78 I HN 0.338 nan 8.210 nan 0.000 0.455 79 Y N 5.769 126.109 120.300 0.066 0.000 2.425 79 Y HA 0.637 5.200 4.550 0.021 0.000 0.344 79 Y C -0.299 175.649 175.900 0.079 0.000 0.969 79 Y CA -0.625 57.551 58.100 0.127 0.000 1.052 79 Y CB 2.013 40.623 38.460 0.250 0.000 1.215 79 Y HN 0.310 nan 8.280 nan 0.000 0.451 80 I N 3.085 123.762 120.570 0.178 0.000 2.466 80 I HA 0.224 4.411 4.170 0.028 0.000 0.289 80 I C -0.149 176.040 176.117 0.120 0.000 1.026 80 I CA -0.894 60.475 61.300 0.115 0.000 1.078 80 I CB 1.561 39.584 38.000 0.038 0.000 1.249 80 I HN 0.700 nan 8.210 nan 0.000 0.429 81 N N 4.649 123.414 118.700 0.107 0.000 2.721 81 N HA -0.208 4.549 4.740 0.028 0.000 0.249 81 N C 0.860 176.429 175.510 0.098 0.000 1.072 81 N CA 1.436 54.535 53.050 0.082 0.000 0.710 81 N CB -0.621 37.900 38.487 0.056 0.000 0.993 81 N HN 1.165 nan 8.380 nan 0.000 0.547 82 G N -1.128 107.759 108.800 0.145 0.000 2.199 82 G HA2 -0.360 3.617 3.960 0.028 0.000 0.254 82 G HA3 -0.360 3.617 3.960 0.028 0.000 0.254 82 G C -0.007 175.063 174.900 0.284 0.000 0.982 82 G CA 0.835 46.026 45.100 0.152 0.000 0.632 82 G HN 0.786 nan 8.290 nan 0.000 0.529 83 K N 0.845 121.402 120.400 0.263 0.000 2.183 83 K HA 0.409 4.746 4.320 0.028 0.000 0.274 83 K C -0.086 176.594 176.600 0.133 0.000 1.009 83 K CA -0.806 55.603 56.287 0.203 0.000 0.888 83 K CB 0.428 32.979 32.500 0.084 0.000 1.078 83 K HN 0.307 nan 8.250 nan 0.000 0.459 84 H N 6.415 125.394 119.070 -0.151 0.000 3.026 84 H HA 0.023 4.595 4.556 0.026 0.000 0.289 84 H C 0.673 175.786 175.328 -0.358 0.000 1.022 84 H CA -0.300 55.351 56.048 -0.662 0.000 1.477 84 H CB 0.716 30.159 29.762 -0.531 0.000 1.510 84 H HN 0.593 nan 8.280 nan 0.000 0.535 85 I N 3.954 124.095 120.570 -0.716 0.000 2.512 85 I HA 0.095 4.281 4.170 0.028 0.000 0.247 85 I C 1.772 177.487 176.117 -0.670 0.000 1.094 85 I CA 1.571 62.569 61.300 -0.504 0.000 1.427 85 I CB -0.809 37.014 38.000 -0.295 0.000 1.149 85 I HN 0.919 nan 8.210 nan 0.000 0.438 86 G N -0.347 107.932 108.800 -0.869 0.000 2.250 86 G HA2 0.076 4.053 3.960 0.028 0.000 0.189 86 G HA3 0.076 4.053 3.960 0.028 0.000 0.189 86 G C 0.016 174.758 174.900 -0.263 0.000 1.298 86 G CA -0.335 44.424 45.100 -0.569 0.000 1.246 86 G HN 0.600 nan 8.290 nan 0.000 0.513 87 G N -0.873 107.823 108.800 -0.173 0.000 2.702 87 G HA2 0.467 4.444 3.960 0.028 0.000 0.254 87 G HA3 0.467 4.444 3.960 0.028 0.000 0.254 87 G C 0.834 175.663 174.900 -0.119 0.000 1.380 87 G CA 0.897 45.924 45.100 -0.122 0.000 1.042 87 G HN 0.969 nan 8.290 nan 0.000 0.557 88 N N -0.328 118.323 118.700 -0.082 0.000 2.166 88 N HA -0.127 4.630 4.740 0.028 0.000 0.186 88 N C 1.594 177.067 175.510 -0.062 0.000 1.019 88 N CA 1.871 54.893 53.050 -0.047 0.000 0.856 88 N CB -0.045 38.479 38.487 0.061 0.000 0.993 88 N HN 0.394 nan 8.380 nan 0.000 0.426 89 D N 0.454 120.798 120.400 -0.093 0.000 2.116 89 D HA -0.162 4.495 4.640 0.028 0.000 0.193 89 D C 1.300 177.550 176.300 -0.084 0.000 0.998 89 D CA 1.128 55.077 54.000 -0.086 0.000 0.836 89 D CB -0.453 40.280 40.800 -0.112 0.000 0.951 89 D HN 0.428 nan 8.370 nan 0.000 0.449 90 D N 0.062 120.398 120.400 -0.108 0.000 2.097 90 D HA -0.136 4.521 4.640 0.028 0.000 0.195 90 D C 2.273 178.507 176.300 -0.110 0.000 0.989 90 D CA 0.434 54.363 54.000 -0.119 0.000 0.827 90 D CB -0.206 40.493 40.800 -0.169 0.000 0.966 90 D HN 0.125 nan 8.370 nan 0.000 0.456 91 L N 1.336 122.491 121.223 -0.113 0.000 2.042 91 L HA -0.209 4.147 4.340 0.028 0.000 0.210 91 L C 2.243 179.067 176.870 -0.076 0.000 1.076 91 L CA 1.637 56.416 54.840 -0.101 0.000 0.749 91 L CB -0.388 41.606 42.059 -0.107 0.000 0.893 91 L HN -0.111 nan 8.230 nan 0.000 0.432 92 Q N -0.351 119.411 119.800 -0.063 0.000 2.119 92 Q HA -0.193 4.164 4.340 0.028 0.000 0.201 92 Q C 2.178 178.152 176.000 -0.043 0.000 0.972 92 Q CA 1.644 57.419 55.803 -0.046 0.000 0.847 92 Q CB -0.254 28.465 28.738 -0.030 0.000 0.903 92 Q HN 0.656 nan 8.270 nan 0.000 0.433 93 E N 0.531 120.701 120.200 -0.049 0.000 2.051 93 E HA -0.120 4.247 4.350 0.028 0.000 0.192 93 E C 2.158 178.731 176.600 -0.045 0.000 0.991 93 E CA 0.721 57.095 56.400 -0.045 0.000 0.799 93 E CB -0.087 29.584 29.700 -0.050 0.000 0.748 93 E HN 0.222 nan 8.360 nan 0.000 0.449 94 L N 0.502 121.693 121.223 -0.054 0.000 2.083 94 L HA -0.184 4.172 4.340 0.028 0.000 0.209 94 L C 2.707 179.552 176.870 -0.041 0.000 1.083 94 L CA 1.026 55.836 54.840 -0.050 0.000 0.752 94 L CB -0.338 41.685 42.059 -0.061 0.000 0.899 94 L HN 0.085 nan 8.230 nan 0.000 0.433 95 R N 0.224 120.699 120.500 -0.043 0.000 2.081 95 R HA -0.220 4.137 4.340 0.028 0.000 0.235 95 R C 2.215 178.498 176.300 -0.028 0.000 1.131 95 R CA 1.663 57.742 56.100 -0.036 0.000 0.960 95 R CB -0.013 30.264 30.300 -0.039 0.000 0.856 95 R HN 0.171 nan 8.270 nan 0.000 0.436 96 E N -0.203 119.981 120.200 -0.027 0.000 2.150 96 E HA -0.118 4.248 4.350 0.028 0.000 0.193 96 E C 1.640 178.229 176.600 -0.019 0.000 0.985 96 E CA 1.928 58.315 56.400 -0.022 0.000 0.814 96 E CB -0.036 29.651 29.700 -0.021 0.000 0.752 96 E HN 0.528 nan 8.360 nan 0.000 0.466 97 T N -4.010 110.531 114.554 -0.022 0.000 3.088 97 T HA 0.181 4.547 4.350 0.028 0.000 0.259 97 T C 1.616 176.306 174.700 -0.017 0.000 1.122 97 T CA 0.728 62.816 62.100 -0.019 0.000 1.095 97 T CB 0.104 68.960 68.868 -0.021 0.000 0.930 97 T HN 0.279 nan 8.240 nan 0.000 0.508 98 G N 1.115 109.905 108.800 -0.018 0.000 2.175 98 G HA2 -0.282 3.694 3.960 0.028 0.000 0.244 98 G HA3 -0.282 3.694 3.960 0.028 0.000 0.244 98 G C 0.667 175.557 174.900 -0.016 0.000 0.982 98 G CA 0.392 45.483 45.100 -0.015 0.000 0.641 98 G HN 0.549 nan 8.290 nan 0.000 0.527 99 E N -0.627 119.561 120.200 -0.020 0.000 2.106 99 E HA 0.035 4.401 4.350 0.028 0.000 0.192 99 E C 2.472 179.059 176.600 -0.022 0.000 0.984 99 E CA 1.128 57.516 56.400 -0.021 0.000 0.806 99 E CB -0.080 29.605 29.700 -0.025 0.000 0.750 99 E HN 0.430 nan 8.360 nan 0.000 0.458 100 L N 1.818 123.025 121.223 -0.028 0.000 2.042 100 L HA -0.229 4.128 4.340 0.028 0.000 0.210 100 L C 2.256 179.114 176.870 -0.020 0.000 1.076 100 L CA 1.935 56.757 54.840 -0.030 0.000 0.749 100 L CB -0.446 41.590 42.059 -0.039 0.000 0.893 100 L HN 0.119 nan 8.230 nan 0.000 0.432 101 E N -0.476 119.714 120.200 -0.017 0.000 2.070 101 E HA -0.289 4.078 4.350 0.028 0.000 0.197 101 E C 1.914 178.510 176.600 -0.006 0.000 1.004 101 E CA 1.911 58.305 56.400 -0.010 0.000 0.805 101 E CB -0.184 29.511 29.700 -0.009 0.000 0.744 101 E HN 0.695 nan 8.360 nan 0.000 0.451 102 E N 0.136 120.331 120.200 -0.007 0.000 2.152 102 E HA -0.121 4.246 4.350 0.028 0.000 0.192 102 E C 2.313 178.912 176.600 -0.002 0.000 0.983 102 E CA 0.661 57.059 56.400 -0.004 0.000 0.818 102 E CB 0.016 29.713 29.700 -0.005 0.000 0.758 102 E HN 0.380 nan 8.360 nan 0.000 0.467 103 L N 0.492 121.712 121.223 -0.005 0.000 2.093 103 L HA -0.137 4.220 4.340 0.028 0.000 0.208 103 L C 2.278 179.151 176.870 0.005 0.000 1.085 103 L CA 0.794 55.633 54.840 -0.001 0.000 0.755 103 L CB -0.182 41.872 42.059 -0.010 0.000 0.904 103 L HN 0.154 nan 8.230 nan 0.000 0.435 104 L N -0.825 120.399 121.223 0.002 0.000 2.418 104 L HA -0.072 4.285 4.340 0.028 0.000 0.218 104 L C 2.601 179.478 176.870 0.013 0.000 1.125 104 L CA 0.196 55.041 54.840 0.008 0.000 0.835 104 L CB -0.404 41.657 42.059 0.003 0.000 0.953 104 L HN 0.276 nan 8.230 nan 0.000 0.454 105 E N 1.556 121.761 120.200 0.009 0.000 2.049 105 E HA -0.229 4.138 4.350 0.028 0.000 0.198 105 E C -0.504 176.104 176.600 0.013 0.000 1.007 105 E CA 1.914 58.320 56.400 0.010 0.000 0.809 105 E CB -0.983 28.721 29.700 0.007 0.000 0.749 105 E HN 0.305 nan 8.360 nan 0.000 0.450 106 P HA -0.056 nan 4.420 nan 0.000 0.218 106 P C 1.537 178.848 177.300 0.020 0.000 1.149 106 P CA 1.005 64.115 63.100 0.016 0.000 0.817 106 P CB -0.071 31.639 31.700 0.016 0.000 0.785 107 I N -1.215 119.369 120.570 0.024 0.000 2.233 107 I HA -0.173 4.014 4.170 0.028 0.000 0.243 107 I C 2.025 178.160 176.117 0.030 0.000 1.093 107 I CA 1.221 62.539 61.300 0.030 0.000 1.380 107 I CB -0.702 37.321 38.000 0.038 0.000 1.067 107 I HN -0.185 nan 8.210 nan 0.000 0.413 108 L N 0.300 121.538 121.223 0.026 0.000 2.549 108 L HA -0.019 4.338 4.340 0.028 0.000 0.229 108 L C 1.076 177.958 176.870 0.020 0.000 1.158 108 L CA -0.047 54.808 54.840 0.025 0.000 0.842 108 L CB -0.707 41.366 42.059 0.022 0.000 0.952 108 L HN 0.220 nan 8.230 nan 0.000 0.452 109 A N 0.000 122.831 122.820 0.018 0.000 2.254 109 A HA 0.000 4.337 4.320 0.028 0.000 0.244 109 A CA 0.000 52.046 52.037 0.014 0.000 0.836 109 A CB 0.000 19.007 19.000 0.012 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486