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 3lo3_1_V DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.610 174.600 0.017 0.000 1.055 -1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 0 N N -0.077 118.634 118.700 0.019 0.000 2.432 0 N HA 0.654 5.394 4.740 -0.000 0.000 0.292 0 N C -0.858 174.668 175.510 0.027 0.000 1.193 0 N CA -0.849 52.213 53.050 0.020 0.000 0.878 0 N CB 1.817 40.314 38.487 0.015 0.000 1.252 0 N HN 0.819 nan 8.380 nan 0.000 0.520 1 A N 0.982 123.819 122.820 0.028 0.000 2.923 1 A HA 0.309 4.629 4.320 -0.000 0.000 0.306 1 A C 0.003 177.608 177.584 0.035 0.000 1.542 1 A CA -0.574 51.487 52.037 0.040 0.000 1.225 1 A CB -1.237 17.786 19.000 0.037 0.000 1.147 1 A HN 0.629 nan 8.150 nan 0.000 0.542 2 T N 2.138 116.709 114.554 0.029 0.000 2.908 2 T HA 0.364 4.714 4.350 -0.000 0.000 0.301 2 T C 0.697 175.356 174.700 -0.067 0.000 1.019 2 T CA 0.985 63.051 62.100 -0.056 0.000 1.152 2 T CB 0.591 69.409 68.868 -0.084 0.000 0.966 2 T HN 0.859 nan 8.240 nan 0.000 0.540 3 A N 3.193 125.920 122.820 -0.154 0.000 2.299 3 A HA 0.832 5.152 4.320 -0.000 0.000 0.332 3 A C -1.283 176.146 177.584 -0.259 0.000 1.131 3 A CA -0.768 51.244 52.037 -0.041 0.000 0.844 3 A CB 0.962 19.989 19.000 0.044 0.000 1.251 3 A HN 0.813 nan 8.150 nan 0.000 0.486 4 Y N -1.038 119.360 120.300 0.162 0.000 2.562 4 Y HA 0.590 5.141 4.550 0.000 0.000 0.345 4 Y C -0.427 175.580 175.900 0.179 0.000 1.045 4 Y CA -0.469 57.732 58.100 0.167 0.000 1.028 4 Y CB 2.185 40.692 38.460 0.078 0.000 1.297 4 Y HN 0.487 nan 8.280 nan 0.000 0.463 5 I N 3.797 124.579 120.570 0.353 0.000 2.382 5 I HA 0.383 4.553 4.170 -0.000 0.000 0.286 5 I C -0.901 175.306 176.117 0.149 0.000 1.002 5 I CA -0.467 60.994 61.300 0.268 0.000 1.135 5 I CB 1.246 39.469 38.000 0.372 0.000 1.288 5 I HN 0.419 nan 8.210 nan 0.000 0.448 6 I N 6.824 127.448 120.570 0.089 0.000 2.396 6 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 6 I C -0.349 175.701 176.117 -0.112 0.000 0.999 6 I CA -0.407 60.896 61.300 0.005 0.000 1.310 6 I CB 1.467 39.477 38.000 0.016 0.000 1.404 6 I HN 0.188 nan 8.210 nan 0.000 0.496 7 V N 4.900 124.706 119.914 -0.180 0.000 2.540 7 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 7 V C 0.270 176.283 176.094 -0.135 0.000 1.035 7 V CA -0.605 61.484 62.300 -0.352 0.000 0.873 7 V CB 1.721 33.193 31.823 -0.585 0.000 0.992 7 V HN 0.865 nan 8.190 nan 0.000 0.428 8 G N 4.643 113.368 108.800 -0.125 0.000 2.422 8 G HA2 0.727 4.687 3.960 -0.000 0.000 0.317 8 G HA3 0.727 4.687 3.960 -0.000 0.000 0.317 8 G C -1.176 173.398 174.900 -0.545 0.000 1.210 8 G CA -0.434 44.631 45.100 -0.058 0.000 0.930 8 G HN 0.804 nan 8.290 nan 0.000 0.468 9 L N -0.265 120.783 121.223 -0.291 0.000 2.409 9 L HA 0.912 5.252 4.340 -0.000 0.000 0.262 9 L C -0.424 176.499 176.870 0.089 0.000 0.992 9 L CA -0.876 53.832 54.840 -0.219 0.000 0.817 9 L CB 2.088 44.116 42.059 -0.052 0.000 1.350 9 L HN 0.232 nan 8.230 nan 0.000 0.411 10 T N 1.626 116.303 114.554 0.204 0.000 2.809 10 T HA 0.606 4.955 4.350 -0.000 0.000 0.284 10 T C -2.736 172.024 174.700 0.100 0.000 0.992 10 T CA -1.072 61.132 62.100 0.174 0.000 0.957 10 T CB 1.602 70.580 68.868 0.184 0.000 0.942 10 T HN 0.495 nan 8.240 nan 0.000 0.439 11 P HA 0.282 nan 4.420 nan 0.000 0.271 11 P C 0.362 177.689 177.300 0.044 0.000 1.220 11 P CA -0.356 62.778 63.100 0.058 0.000 0.768 11 P CB 1.100 32.834 31.700 0.057 0.000 0.848 12 K N 1.452 121.873 120.400 0.035 0.000 2.253 12 K HA 0.108 4.427 4.320 -0.000 0.000 0.225 12 K C 0.359 176.972 176.600 0.021 0.000 1.037 12 K CA 0.155 56.456 56.287 0.023 0.000 0.928 12 K CB -0.074 32.435 32.500 0.015 0.000 1.057 12 K HN 0.457 nan 8.250 nan 0.000 0.462 13 D N 0.485 120.897 120.400 0.019 0.000 2.274 13 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 13 D C 0.269 176.587 176.300 0.030 0.000 1.104 13 D CA -0.071 53.941 54.000 0.020 0.000 0.840 13 D CB 1.941 42.749 40.800 0.013 0.000 1.100 13 D HN 0.263 nan 8.370 nan 0.000 0.477 14 A N 4.285 127.123 122.820 0.030 0.000 1.969 14 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 14 A C 1.881 179.489 177.584 0.040 0.000 1.169 14 A CA 1.009 53.069 52.037 0.038 0.000 0.635 14 A CB -0.251 18.769 19.000 0.032 0.000 0.810 14 A HN 0.770 nan 8.150 nan 0.000 0.445 15 E N -0.116 120.103 120.200 0.032 0.000 2.028 15 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 15 E C 1.745 178.370 176.600 0.042 0.000 0.988 15 E CA 1.089 57.508 56.400 0.032 0.000 0.799 15 E CB -0.018 29.696 29.700 0.023 0.000 0.755 15 E HN 0.302 nan 8.360 nan 0.000 0.447 16 K N 0.752 121.175 120.400 0.038 0.000 2.032 16 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 16 K C 2.224 178.875 176.600 0.084 0.000 1.048 16 K CA 0.601 56.915 56.287 0.046 0.000 0.927 16 K CB -0.873 31.641 32.500 0.023 0.000 0.712 16 K HN 0.161 nan 8.250 nan 0.000 0.441 17 L N 2.060 123.332 121.223 0.083 0.000 2.043 17 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 17 L C 2.589 179.555 176.870 0.160 0.000 1.075 17 L CA 1.820 56.738 54.840 0.130 0.000 0.752 17 L CB -0.641 41.478 42.059 0.100 0.000 0.891 17 L HN 0.317 nan 8.230 nan 0.000 0.432 18 Q N -1.303 118.558 119.800 0.102 0.000 2.084 18 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 18 Q C 2.151 178.199 176.000 0.080 0.000 0.978 18 Q CA 1.831 57.682 55.803 0.080 0.000 0.844 18 Q CB -0.078 28.692 28.738 0.053 0.000 0.898 18 Q HN 0.672 nan 8.270 nan 0.000 0.426 19 Q N -0.620 119.230 119.800 0.084 0.000 2.002 19 Q HA -0.246 4.094 4.340 -0.000 0.000 0.204 19 Q C 1.966 178.027 176.000 0.101 0.000 0.988 19 Q CA 1.894 57.741 55.803 0.074 0.000 0.843 19 Q CB -0.471 28.305 28.738 0.062 0.000 0.908 19 Q HN 0.452 nan 8.270 nan 0.000 0.420 20 Y N 1.139 121.449 120.300 0.016 0.000 2.081 20 Y HA -0.259 4.291 4.550 0.000 0.000 0.280 20 Y C 2.289 178.227 175.900 0.063 0.000 1.163 20 Y CA 1.866 59.982 58.100 0.027 0.000 1.135 20 Y CB -0.962 37.521 38.460 0.039 0.000 0.970 20 Y HN 0.123 nan 8.280 nan 0.000 0.498 21 G N -0.249 108.570 108.800 0.032 0.000 2.513 21 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.219 21 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.219 21 G C 1.758 176.600 174.900 -0.097 0.000 1.160 21 G CA 1.426 46.494 45.100 -0.053 0.000 0.767 21 G HN 0.672 nan 8.290 nan 0.000 0.571 22 A N -0.338 122.454 122.820 -0.046 0.000 2.168 22 A HA 0.200 4.520 4.320 -0.000 0.000 0.215 22 A C 2.371 179.930 177.584 -0.042 0.000 1.152 22 A CA 1.121 53.140 52.037 -0.031 0.000 0.716 22 A CB -0.121 18.876 19.000 -0.005 0.000 0.794 22 A HN 0.402 nan 8.150 nan 0.000 0.465 23 R N -1.863 118.588 120.500 -0.081 0.000 2.279 23 R HA 0.133 4.473 4.340 -0.000 0.000 0.195 23 R C 1.804 178.082 176.300 -0.036 0.000 0.905 23 R CA 0.685 56.755 56.100 -0.050 0.000 1.044 23 R CB -0.177 30.097 30.300 -0.042 0.000 1.056 23 R HN 0.307 nan 8.270 nan 0.000 0.535 24 V N 1.397 121.240 119.914 -0.119 0.000 2.343 24 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 24 V C 2.194 178.369 176.094 0.136 0.000 1.051 24 V CA 2.264 64.571 62.300 0.011 0.000 1.036 24 V CB -0.337 31.397 31.823 -0.148 0.000 0.654 24 V HN 0.376 nan 8.190 nan 0.000 0.451 25 A N 0.050 122.897 122.820 0.045 0.000 2.032 25 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 25 A C 2.509 180.137 177.584 0.074 0.000 1.165 25 A CA 2.567 54.628 52.037 0.040 0.000 0.645 25 A CB -0.823 18.177 19.000 0.001 0.000 0.807 25 A HN 0.894 nan 8.150 nan 0.000 0.453 26 S N -0.684 115.071 115.700 0.092 0.000 2.470 26 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 26 S C 1.836 176.540 174.600 0.173 0.000 1.006 26 S CA 1.534 59.792 58.200 0.097 0.000 0.934 26 S CB -1.044 62.197 63.200 0.069 0.000 0.778 26 S HN 0.778 nan 8.310 nan 0.000 0.517 27 T N 0.134 114.853 114.554 0.275 0.000 3.055 27 T HA 0.245 4.595 4.350 -0.000 0.000 0.265 27 T C 1.696 176.786 174.700 0.650 0.000 1.111 27 T CA 0.414 62.783 62.100 0.449 0.000 1.118 27 T CB -0.573 68.602 68.868 0.512 0.000 0.909 27 T HN 0.362 nan 8.240 nan 0.000 0.501 28 L N 0.691 122.158 121.223 0.407 0.000 2.109 28 L HA 0.164 4.504 4.340 -0.000 0.000 0.207 28 L C 3.283 180.265 176.870 0.188 0.000 1.086 28 L CA 0.853 55.785 54.840 0.153 0.000 0.760 28 L CB -0.783 41.194 42.059 -0.136 0.000 0.910 28 L HN 0.350 nan 8.230 nan 0.000 0.437 29 A N 1.532 124.433 122.820 0.135 0.000 1.881 29 A HA -0.306 4.014 4.320 -0.000 0.000 0.219 29 A C 2.207 179.812 177.584 0.035 0.000 1.215 29 A CA 2.547 54.619 52.037 0.059 0.000 0.648 29 A CB -0.669 18.357 19.000 0.042 0.000 0.832 29 A HN 0.536 nan 8.150 nan 0.000 0.455 30 K N -1.823 118.574 120.400 -0.005 0.000 2.555 30 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 30 K C 0.004 176.313 176.600 -0.485 0.000 1.032 30 K CA 0.912 57.052 56.287 -0.245 0.000 1.004 30 K CB -0.257 32.045 32.500 -0.330 0.000 0.804 30 K HN 0.575 nan 8.250 nan 0.000 0.496 31 Y N 0.415 120.818 120.300 0.171 0.000 2.706 31 Y HA 0.268 4.819 4.550 0.001 0.000 0.255 31 Y C 0.060 176.080 175.900 0.201 0.000 1.163 31 Y CA -0.720 57.511 58.100 0.219 0.000 1.174 31 Y CB 0.801 39.468 38.460 0.344 0.000 1.200 31 Y HN 0.028 nan 8.280 nan 0.000 0.544 32 S N 0.526 116.313 115.700 0.144 0.000 3.462 32 S HA -0.227 4.243 4.470 -0.000 0.000 0.370 32 S C 1.235 175.801 174.600 -0.056 0.000 1.028 32 S CA 0.519 58.744 58.200 0.042 0.000 1.119 32 S CB -1.292 61.931 63.200 0.039 0.000 0.906 32 S HN 0.799 nan 8.310 nan 0.000 0.471 33 G N 0.243 108.949 108.800 -0.157 0.000 2.611 33 G HA2 0.490 4.450 3.960 -0.000 0.000 0.273 33 G HA3 0.490 4.450 3.960 -0.000 0.000 0.273 33 G C -0.265 174.282 174.900 -0.588 0.000 1.305 33 G CA 0.079 44.700 45.100 -0.798 0.000 1.010 33 G HN 0.539 nan 8.290 nan 0.000 0.509 34 E N -1.872 117.901 120.200 -0.713 0.000 3.127 34 E HA 0.193 4.543 4.350 -0.000 0.000 0.338 34 E C -1.561 174.822 176.600 -0.362 0.000 1.049 34 E CA -0.640 55.515 56.400 -0.409 0.000 0.864 34 E CB 1.226 30.745 29.700 -0.302 0.000 1.247 34 E HN 0.340 nan 8.360 nan 0.000 0.452 35 V N 6.247 126.022 119.914 -0.231 0.000 2.427 35 V HA 0.050 4.170 4.120 -0.000 0.000 0.268 35 V C 1.190 177.223 176.094 -0.103 0.000 1.046 35 V CA -0.214 61.994 62.300 -0.154 0.000 0.970 35 V CB 1.014 32.778 31.823 -0.098 0.000 1.001 35 V HN 0.759 nan 8.190 nan 0.000 0.476 36 L N 5.900 127.079 121.223 -0.073 0.000 2.102 36 L HA 0.296 4.636 4.340 -0.000 0.000 0.202 36 L C 0.556 177.412 176.870 -0.022 0.000 1.076 36 L CA 1.941 56.764 54.840 -0.029 0.000 0.761 36 L CB 0.799 42.878 42.059 0.032 0.000 0.921 36 L HN 0.484 nan 8.230 nan 0.000 0.444 37 V N -0.501 119.401 119.914 -0.020 0.000 3.178 37 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 37 V C -1.393 174.693 176.094 -0.014 0.000 1.262 37 V CA -0.850 61.439 62.300 -0.018 0.000 1.030 37 V CB 2.747 34.558 31.823 -0.020 0.000 1.074 37 V HN 0.247 nan 8.190 nan 0.000 0.438 38 K N 1.559 121.955 120.400 -0.007 0.000 2.525 38 K HA 0.790 5.109 4.320 -0.000 0.000 0.254 38 K C -0.793 175.812 176.600 0.008 0.000 0.934 38 K CA 0.048 56.338 56.287 0.004 0.000 0.802 38 K CB 2.162 34.666 32.500 0.007 0.000 1.295 38 K HN 1.272 nan 8.250 nan 0.000 0.433 39 G N 0.748 109.559 108.800 0.018 0.000 2.377 39 G HA2 0.209 4.169 3.960 -0.000 0.000 0.297 39 G HA3 0.209 4.169 3.960 -0.000 0.000 0.297 39 G C -1.125 173.798 174.900 0.038 0.000 1.547 39 G CA -0.665 44.448 45.100 0.022 0.000 0.833 39 G HN 0.573 nan 8.290 nan 0.000 0.583 40 S N -0.879 114.846 115.700 0.041 0.000 2.584 40 S HA 0.575 5.045 4.470 -0.000 0.000 0.270 40 S C 0.191 174.823 174.600 0.053 0.000 1.346 40 S CA -0.416 57.818 58.200 0.057 0.000 1.018 40 S CB 1.541 64.771 63.200 0.049 0.000 0.899 40 S HN 1.157 nan 8.310 nan 0.000 0.542 41 V N 2.127 122.089 119.914 0.080 0.000 2.483 41 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 41 V C 0.141 176.271 176.094 0.060 0.000 1.035 41 V CA -0.600 61.742 62.300 0.071 0.000 0.896 41 V CB 1.484 33.396 31.823 0.149 0.000 0.986 41 V HN 0.993 nan 8.190 nan 0.000 0.447 42 E N 3.250 123.467 120.200 0.029 0.000 2.145 42 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 42 E C -0.870 175.743 176.600 0.021 0.000 0.906 42 E CA -0.893 55.524 56.400 0.029 0.000 0.761 42 E CB 1.526 31.236 29.700 0.017 0.000 1.116 42 E HN 0.601 nan 8.360 nan 0.000 0.408 43 Q N 4.051 123.875 119.800 0.040 0.000 2.281 43 Q HA 0.085 4.425 4.340 -0.000 0.000 0.267 43 Q C 0.391 176.409 176.000 0.030 0.000 1.053 43 Q CA 0.463 56.288 55.803 0.036 0.000 0.905 43 Q CB 0.744 29.516 28.738 0.057 0.000 1.195 43 Q HN 0.739 nan 8.270 nan 0.000 0.398 44 L N 2.465 123.705 121.223 0.029 0.000 2.202 44 L HA 0.179 4.519 4.340 -0.000 0.000 0.205 44 L C 0.787 177.731 176.870 0.123 0.000 1.083 44 L CA 0.297 55.168 54.840 0.052 0.000 0.790 44 L CB 0.213 42.291 42.059 0.032 0.000 0.942 44 L HN 0.658 nan 8.230 nan 0.000 0.452 45 H N -1.252 117.814 119.070 -0.007 0.000 3.079 45 H HA 0.369 4.925 4.556 -0.000 0.000 0.356 45 H C -0.122 175.214 175.328 0.015 0.000 1.221 45 H CA 0.206 56.255 56.048 0.002 0.000 1.185 45 H CB 1.897 31.655 29.762 -0.006 0.000 1.882 45 H HN 0.169 nan 8.280 nan 0.000 0.543 46 G N 3.114 111.461 108.800 -0.755 0.000 2.601 46 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 46 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 46 G C -0.768 174.048 174.900 -0.139 0.000 1.294 46 G CA 0.218 45.048 45.100 -0.449 0.000 0.912 46 G HN 0.837 nan 8.290 nan 0.000 0.574 47 K N -1.219 119.157 120.400 -0.040 0.000 2.324 47 K HA 0.738 5.058 4.320 -0.000 0.000 0.253 47 K C -1.785 174.908 176.600 0.156 0.000 0.932 47 K CA -0.915 55.392 56.287 0.033 0.000 0.799 47 K CB 2.532 35.029 32.500 -0.004 0.000 1.154 47 K HN 0.860 nan 8.250 nan 0.000 0.425 48 F N 3.136 123.071 119.950 -0.025 0.000 2.562 48 F HA 0.199 4.725 4.527 -0.000 0.000 0.319 48 F C 0.496 176.283 175.800 -0.021 0.000 1.154 48 F CA -0.937 57.062 58.000 -0.002 0.000 0.931 48 F CB 1.998 41.011 39.000 0.022 0.000 1.198 48 F HN 0.806 nan 8.300 nan 0.000 0.444 49 E N 2.847 122.719 120.200 -0.547 0.000 2.481 49 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 49 E C -0.121 176.053 176.600 -0.710 0.000 1.047 49 E CA 0.521 56.607 56.400 -0.524 0.000 0.867 49 E CB 0.046 29.452 29.700 -0.491 0.000 0.858 49 E HN 0.469 nan 8.360 nan 0.000 0.513 50 H N 0.125 118.714 119.070 -0.802 0.000 2.630 50 H HA 0.295 4.851 4.556 -0.000 0.000 0.343 50 H C 0.331 175.586 175.328 -0.121 0.000 1.232 50 H CA -0.642 55.138 56.048 -0.447 0.000 1.294 50 H CB 1.881 31.367 29.762 -0.460 0.000 1.746 50 H HN -0.135 nan 8.280 nan 0.000 0.593 51 K N -0.029 120.470 120.400 0.165 0.000 2.202 51 K HA 0.290 4.610 4.320 -0.000 0.000 0.201 51 K C 0.098 176.818 176.600 0.200 0.000 1.051 51 K CA 0.633 57.011 56.287 0.151 0.000 0.977 51 K CB 0.658 33.221 32.500 0.104 0.000 0.792 51 K HN 0.579 nan 8.250 nan 0.000 0.469 52 A N -0.651 122.298 122.820 0.214 0.000 2.524 52 A HA 0.698 5.017 4.320 -0.000 0.000 0.286 52 A C -1.538 176.158 177.584 0.187 0.000 1.203 52 A CA -0.707 51.432 52.037 0.170 0.000 0.736 52 A CB 1.334 20.396 19.000 0.104 0.000 1.322 52 A HN 0.020 nan 8.150 nan 0.000 0.424 53 Q N -0.330 119.532 119.800 0.102 0.000 2.345 53 Q HA 0.581 4.921 4.340 -0.000 0.000 0.275 53 Q C -1.692 174.317 176.000 0.014 0.000 1.063 53 Q CA -0.606 55.231 55.803 0.057 0.000 0.819 53 Q CB 2.435 31.181 28.738 0.015 0.000 1.356 53 Q HN 0.529 nan 8.270 nan 0.000 0.418 54 V N 2.410 122.314 119.914 -0.016 0.000 2.914 54 V HA 0.622 4.741 4.120 -0.000 0.000 0.314 54 V C -0.492 175.583 176.094 -0.032 0.000 1.084 54 V CA -0.692 61.596 62.300 -0.020 0.000 0.963 54 V CB 2.377 34.194 31.823 -0.011 0.000 1.025 54 V HN 0.634 nan 8.190 nan 0.000 0.432 55 I N 4.192 124.752 120.570 -0.017 0.000 2.447 55 I HA 0.430 4.600 4.170 -0.000 0.000 0.287 55 I C -1.325 174.796 176.117 0.007 0.000 1.023 55 I CA -0.514 60.794 61.300 0.014 0.000 1.083 55 I CB 1.830 39.841 38.000 0.019 0.000 1.245 55 I HN 0.318 nan 8.210 nan 0.000 0.434 56 L N 6.131 127.365 121.223 0.019 0.000 2.334 56 L HA 0.536 4.875 4.340 -0.000 0.000 0.272 56 L C 0.005 176.800 176.870 -0.126 0.000 1.020 56 L CA -0.417 54.337 54.840 -0.144 0.000 0.812 56 L CB 1.344 43.270 42.059 -0.221 0.000 1.264 56 L HN 0.589 nan 8.230 nan 0.000 0.439 57 E N 1.439 121.372 120.200 -0.444 0.000 2.256 57 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 57 E C -1.754 174.425 176.600 -0.702 0.000 0.877 57 E CA -0.502 55.600 56.400 -0.498 0.000 0.757 57 E CB 1.388 30.875 29.700 -0.355 0.000 1.183 57 E HN 0.319 nan 8.360 nan 0.000 0.418 58 F N 2.367 122.108 119.950 -0.348 0.000 2.579 58 F HA 0.425 4.952 4.527 -0.001 0.000 0.324 58 F C -1.534 174.151 175.800 -0.190 0.000 1.058 58 F CA -2.384 55.490 58.000 -0.209 0.000 0.944 58 F CB 2.009 40.934 39.000 -0.125 0.000 1.245 58 F HN 0.367 nan 8.300 nan 0.000 0.477 59 P HA -0.033 nan 4.420 nan 0.000 0.234 59 P C -0.258 177.069 177.300 0.045 0.000 1.167 59 P CA 0.900 64.020 63.100 0.033 0.000 0.763 59 P CB 0.215 31.940 31.700 0.042 0.000 0.835 60 S N -2.490 113.256 115.700 0.076 0.000 2.597 60 S HA 0.280 4.750 4.470 -0.000 0.000 0.274 60 S C 0.764 175.387 174.600 0.039 0.000 1.132 60 S CA -0.940 57.289 58.200 0.049 0.000 0.835 60 S CB 1.287 64.516 63.200 0.050 0.000 1.092 60 S HN -0.088 nan 8.310 nan 0.000 0.457 61 R N 1.141 121.657 120.500 0.027 0.000 2.117 61 R HA -0.173 4.167 4.340 -0.000 0.000 0.243 61 R C 1.997 178.308 176.300 0.019 0.000 1.143 61 R CA 2.413 58.523 56.100 0.017 0.000 0.968 61 R CB -0.541 29.766 30.300 0.012 0.000 0.863 61 R HN 0.898 nan 8.270 nan 0.000 0.444 62 E N -0.071 120.150 120.200 0.036 0.000 2.047 62 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 62 E C 1.252 177.915 176.600 0.104 0.000 0.987 62 E CA 1.297 57.745 56.400 0.079 0.000 0.799 62 E CB -0.316 29.427 29.700 0.071 0.000 0.752 62 E HN 0.288 nan 8.360 nan 0.000 0.449 63 D N 1.511 121.963 120.400 0.087 0.000 2.092 63 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 63 D C 2.129 178.317 176.300 -0.187 0.000 0.994 63 D CA 1.829 55.906 54.000 0.128 0.000 0.828 63 D CB -0.495 40.438 40.800 0.220 0.000 0.963 63 D HN 0.357 nan 8.370 nan 0.000 0.450 64 A N 0.349 122.848 122.820 -0.535 0.000 1.903 64 A HA -0.266 4.053 4.320 -0.000 0.000 0.219 64 A C 2.226 179.581 177.584 -0.382 0.000 1.191 64 A CA 1.867 53.185 52.037 -1.198 0.000 0.638 64 A CB -1.162 17.453 19.000 -0.642 0.000 0.823 64 A HN 0.439 nan 8.150 nan 0.000 0.451 65 Y N 0.555 120.744 120.300 -0.185 0.000 2.365 65 Y HA -0.052 4.498 4.550 -0.001 0.000 0.293 65 Y C 2.043 177.975 175.900 0.052 0.000 1.119 65 Y CA 1.420 59.523 58.100 0.004 0.000 1.203 65 Y CB -0.045 38.423 38.460 0.014 0.000 1.026 65 Y HN 0.312 nan 8.280 nan 0.000 0.549 66 N N -0.071 118.648 118.700 0.031 0.000 2.244 66 N HA -0.200 4.540 4.740 -0.000 0.000 0.183 66 N C 1.392 176.603 175.510 -0.497 0.000 1.016 66 N CA 1.418 54.418 53.050 -0.083 0.000 0.866 66 N CB -0.970 37.610 38.487 0.154 0.000 0.980 66 N HN 0.634 nan 8.380 nan 0.000 0.430 67 W N 1.288 122.046 121.300 -0.902 0.000 2.332 67 W HA -0.221 4.439 4.660 -0.001 0.000 0.321 67 W C 2.251 178.406 176.519 -0.605 0.000 1.219 67 W CA 1.261 57.932 57.345 -1.122 0.000 1.277 67 W CB -1.066 28.011 29.460 -0.640 0.000 1.161 67 W HN 0.112 nan 8.180 nan 0.000 0.476 68 Y N -0.112 119.764 120.300 -0.707 0.000 2.256 68 Y HA -0.284 4.266 4.550 -0.000 0.000 0.288 68 Y C 2.329 177.729 175.900 -0.832 0.000 1.155 68 Y CA 2.563 60.043 58.100 -1.032 0.000 1.203 68 Y CB -0.555 37.505 38.460 -0.667 0.000 0.980 68 Y HN 0.099 nan 8.280 nan 0.000 0.530 69 H N -0.768 118.029 119.070 -0.454 0.000 2.586 69 H HA 0.201 4.757 4.556 -0.001 0.000 0.273 69 H C 0.950 176.114 175.328 -0.274 0.000 0.997 69 H CA 0.492 56.345 56.048 -0.325 0.000 1.177 69 H CB 0.004 29.547 29.762 -0.365 0.000 1.471 69 H HN 0.224 nan 8.280 nan 0.000 0.538 70 S N 0.758 116.302 115.700 -0.261 0.000 2.566 70 S HA -0.074 4.396 4.470 -0.000 0.000 0.280 70 S C 1.454 176.007 174.600 -0.078 0.000 1.343 70 S CA -0.246 57.886 58.200 -0.114 0.000 1.036 70 S CB 1.985 65.132 63.200 -0.089 0.000 0.866 70 S HN 0.324 nan 8.310 nan 0.000 0.526 71 E N 1.880 122.080 120.200 -0.001 0.000 2.045 71 E HA -0.300 4.050 4.350 -0.000 0.000 0.212 71 E C 1.829 178.402 176.600 -0.044 0.000 1.039 71 E CA 2.557 58.947 56.400 -0.015 0.000 0.860 71 E CB -0.489 29.225 29.700 0.023 0.000 0.776 71 E HN 0.946 nan 8.360 nan 0.000 0.467 72 E N -1.051 119.155 120.200 0.011 0.000 2.153 72 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 72 E C 2.084 178.650 176.600 -0.056 0.000 0.988 72 E CA 1.364 57.768 56.400 0.008 0.000 0.811 72 E CB -0.548 29.203 29.700 0.086 0.000 0.746 72 E HN 0.480 nan 8.360 nan 0.000 0.466 73 Y N 1.679 121.841 120.300 -0.231 0.000 2.263 73 Y HA -0.098 4.452 4.550 -0.001 0.000 0.292 73 Y C 2.185 177.844 175.900 -0.402 0.000 1.130 73 Y CA 1.381 59.248 58.100 -0.388 0.000 1.179 73 Y CB 0.130 38.071 38.460 -0.866 0.000 0.998 73 Y HN -0.090 nan 8.280 nan 0.000 0.532 74 Q N 0.183 119.708 119.800 -0.459 0.000 2.124 74 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 74 Q C 2.451 178.221 176.000 -0.383 0.000 0.977 74 Q CA 1.315 56.839 55.803 -0.465 0.000 0.850 74 Q CB -0.639 27.930 28.738 -0.281 0.000 0.901 74 Q HN 0.619 nan 8.270 nan 0.000 0.429 75 A N 0.698 123.354 122.820 -0.274 0.000 2.131 75 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 75 A C 1.905 179.366 177.584 -0.205 0.000 1.158 75 A CA 0.890 52.814 52.037 -0.189 0.000 0.665 75 A CB -0.431 18.499 19.000 -0.118 0.000 0.795 75 A HN 0.301 nan 8.150 nan 0.000 0.460 76 L N -0.905 120.125 121.223 -0.323 0.000 2.607 76 L HA 0.170 4.510 4.340 -0.000 0.000 0.228 76 L C 1.839 178.552 176.870 -0.262 0.000 1.123 76 L CA -0.025 54.678 54.840 -0.228 0.000 0.890 76 L CB -0.123 41.812 42.059 -0.208 0.000 1.103 76 L HN 0.375 nan 8.230 nan 0.000 0.468 77 I N -0.662 119.675 120.570 -0.388 0.000 2.277 77 I HA -0.205 3.964 4.170 -0.000 0.000 0.243 77 I C 2.472 178.444 176.117 -0.241 0.000 1.094 77 I CA 0.809 61.883 61.300 -0.377 0.000 1.393 77 I CB -0.091 37.681 38.000 -0.381 0.000 1.078 77 I HN 0.204 nan 8.210 nan 0.000 0.417 78 S N 0.627 116.219 115.700 -0.180 0.000 2.378 78 S HA -0.294 4.176 4.470 -0.000 0.000 0.229 78 S C 2.097 176.635 174.600 -0.104 0.000 1.052 78 S CA 2.503 60.630 58.200 -0.121 0.000 1.084 78 S CB -0.847 62.297 63.200 -0.094 0.000 0.950 78 S HN 0.675 nan 8.310 nan 0.000 0.440 79 T N 0.677 115.178 114.554 -0.088 0.000 2.937 79 T HA 0.016 4.365 4.350 -0.000 0.000 0.260 79 T C 1.787 176.430 174.700 -0.095 0.000 1.051 79 T CA 0.929 62.998 62.100 -0.052 0.000 1.141 79 T CB -0.315 68.556 68.868 0.004 0.000 0.879 79 T HN 0.333 nan 8.240 nan 0.000 0.459 80 R N 1.113 121.493 120.500 -0.200 0.000 2.113 80 R HA -0.167 4.173 4.340 -0.000 0.000 0.244 80 R C 1.645 177.747 176.300 -0.330 0.000 1.142 80 R CA 2.342 58.122 56.100 -0.533 0.000 0.953 80 R CB -0.579 29.154 30.300 -0.944 0.000 0.860 80 R HN 0.468 nan 8.270 nan 0.000 0.438 81 D N 0.230 120.497 120.400 -0.221 0.000 2.317 81 D HA -0.078 4.562 4.640 -0.000 0.000 0.211 81 D C 1.914 178.166 176.300 -0.080 0.000 0.966 81 D CA 0.590 54.510 54.000 -0.133 0.000 0.876 81 D CB 0.099 40.832 40.800 -0.111 0.000 0.927 81 D HN 0.336 nan 8.370 nan 0.000 0.519 82 L N 0.643 121.822 121.223 -0.074 0.000 2.109 82 L HA 0.043 4.383 4.340 -0.000 0.000 0.207 82 L C 1.741 178.595 176.870 -0.026 0.000 1.086 82 L CA 0.440 55.256 54.840 -0.040 0.000 0.760 82 L CB -0.410 41.631 42.059 -0.030 0.000 0.910 82 L HN -0.044 nan 8.230 nan 0.000 0.437 86 S N 0.852 116.602 115.700 0.083 0.000 2.607 86 S HA 0.690 5.160 4.470 -0.000 0.000 0.273 86 S C -1.172 173.459 174.600 0.051 0.000 1.148 86 S CA -0.831 57.341 58.200 -0.046 0.000 0.833 86 S CB 2.810 66.127 63.200 0.194 0.000 1.130 86 S HN 0.309 nan 8.310 nan 0.000 0.470 87 Q N 0.385 120.162 119.800 -0.039 0.000 2.333 87 Q HA 0.573 4.913 4.340 -0.000 0.000 0.267 87 Q C -1.759 174.373 176.000 0.220 0.000 1.012 87 Q CA -0.348 55.532 55.803 0.129 0.000 0.824 87 Q CB 1.907 30.682 28.738 0.062 0.000 1.290 87 Q HN 0.676 nan 8.270 nan 0.000 0.449 88 F N 1.764 121.737 119.950 0.039 0.000 2.467 88 F HA 0.374 4.901 4.527 -0.001 0.000 0.336 88 F C -0.162 175.657 175.800 0.030 0.000 1.123 88 F CA -0.901 57.134 58.000 0.057 0.000 0.964 88 F CB 1.915 40.947 39.000 0.053 0.000 1.136 88 F HN 0.341 nan 8.300 nan 0.000 0.447 89 Q N 3.577 123.475 119.800 0.163 0.000 2.340 89 Q HA 0.493 4.833 4.340 -0.000 0.000 0.268 89 Q C -1.077 175.006 176.000 0.139 0.000 1.031 89 Q CA -0.467 55.412 55.803 0.127 0.000 0.804 89 Q CB 2.858 31.655 28.738 0.099 0.000 1.286 89 Q HN 0.605 nan 8.270 nan 0.000 0.448 90 L N 3.645 124.944 121.223 0.125 0.000 2.282 90 L HA 0.570 4.910 4.340 -0.000 0.000 0.288 90 L C -1.258 175.682 176.870 0.117 0.000 1.033 90 L CA -0.751 54.172 54.840 0.138 0.000 0.807 90 L CB 0.699 42.839 42.059 0.136 0.000 1.209 90 L HN 0.648 nan 8.230 nan 0.000 0.423 91 I N 3.989 124.646 120.570 0.145 0.000 2.465 91 I HA 0.836 5.006 4.170 -0.000 0.000 0.291 91 I C 0.290 176.502 176.117 0.157 0.000 1.014 91 I CA 0.091 61.472 61.300 0.134 0.000 1.093 91 I CB 1.842 39.924 38.000 0.138 0.000 1.267 91 I HN 0.745 nan 8.210 nan 0.000 0.431 92 G N 0.000 108.867 108.800 0.111 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.166 45.100 0.111 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925