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 2qnw_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDDRPLLERV KDVVADQLGV DRARINPESN FIKDLDADSL DSVELVMAFE DATA SEQUENCE EKFGVSIPDE EASKIATVQD ALSYIEKAKS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.599 174.600 -0.002 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.200 63.200 0.001 0.000 0.593 4 D N 0.047 120.447 120.400 0.000 0.000 2.523 4 D HA 0.570 5.201 4.640 -0.014 0.000 0.236 4 D C -0.505 175.795 176.300 -0.000 0.000 1.094 4 D CA -0.536 53.464 54.000 -0.001 0.000 0.942 4 D CB 0.701 41.502 40.800 0.001 0.000 1.447 4 D HN -0.146 nan 8.370 nan 0.000 0.479 5 D N -0.457 119.941 120.400 -0.004 0.000 2.328 5 D HA 0.062 4.693 4.640 -0.014 0.000 0.226 5 D C 1.536 177.839 176.300 0.005 0.000 1.066 5 D CA 0.117 54.113 54.000 -0.007 0.000 0.861 5 D CB 0.119 40.907 40.800 -0.019 0.000 0.912 5 D HN 0.303 nan 8.370 nan 0.000 0.521 6 R N 1.080 121.587 120.500 0.011 0.000 2.122 6 R HA -0.146 4.185 4.340 -0.014 0.000 0.236 6 R C -0.719 175.601 176.300 0.034 0.000 1.129 6 R CA 1.852 57.964 56.100 0.020 0.000 0.925 6 R CB -1.111 29.200 30.300 0.018 0.000 0.850 6 R HN 0.195 nan 8.270 nan 0.000 0.431 7 P HA -0.111 nan 4.420 nan 0.000 0.217 7 P C 0.974 178.325 177.300 0.086 0.000 1.150 7 P CA 1.255 64.390 63.100 0.058 0.000 0.832 7 P CB -0.008 31.725 31.700 0.054 0.000 0.787 8 L N -1.561 119.705 121.223 0.071 0.000 2.156 8 L HA -0.084 4.248 4.340 -0.014 0.000 0.208 8 L C 2.348 179.255 176.870 0.062 0.000 1.095 8 L CA 0.683 55.575 54.840 0.087 0.000 0.770 8 L CB -0.887 41.182 42.059 0.017 0.000 0.914 8 L HN 0.002 nan 8.230 nan 0.000 0.439 9 L N 0.859 122.103 121.223 0.034 0.000 2.012 9 L HA -0.243 4.088 4.340 -0.014 0.000 0.210 9 L C 2.489 179.411 176.870 0.085 0.000 1.073 9 L CA 2.047 56.910 54.840 0.038 0.000 0.748 9 L CB -0.578 41.496 42.059 0.024 0.000 0.891 9 L HN 0.227 nan 8.230 nan 0.000 0.431 10 E N -0.313 119.939 120.200 0.088 0.000 2.070 10 E HA -0.244 4.097 4.350 -0.014 0.000 0.197 10 E C 2.206 178.891 176.600 0.141 0.000 1.004 10 E CA 1.596 58.054 56.400 0.097 0.000 0.805 10 E CB -0.197 29.549 29.700 0.077 0.000 0.744 10 E HN 0.360 nan 8.360 nan 0.000 0.451 11 R N -0.058 120.560 120.500 0.196 0.000 2.119 11 R HA 0.038 4.369 4.340 -0.014 0.000 0.222 11 R C 2.466 179.040 176.300 0.457 0.000 1.088 11 R CA 1.016 57.288 56.100 0.285 0.000 0.984 11 R CB -0.746 29.754 30.300 0.334 0.000 0.884 11 R HN 0.221 nan 8.270 nan 0.000 0.447 12 V N 1.718 121.882 119.914 0.417 0.000 2.295 12 V HA -0.234 3.878 4.120 -0.014 0.000 0.246 12 V C 2.242 178.552 176.094 0.359 0.000 1.049 12 V CA 1.710 64.245 62.300 0.391 0.000 1.024 12 V CB -0.362 31.505 31.823 0.073 0.000 0.648 12 V HN 0.298 nan 8.190 nan 0.000 0.447 13 K N -0.261 120.280 120.400 0.236 0.000 2.097 13 K HA -0.199 4.112 4.320 -0.014 0.000 0.206 13 K C 1.894 178.595 176.600 0.168 0.000 1.049 13 K CA 1.630 58.033 56.287 0.194 0.000 0.933 13 K CB -0.354 32.227 32.500 0.134 0.000 0.717 13 K HN 0.447 nan 8.250 nan 0.000 0.442 14 D N 0.629 121.124 120.400 0.158 0.000 2.116 14 D HA -0.157 4.474 4.640 -0.014 0.000 0.193 14 D C 1.968 178.323 176.300 0.092 0.000 0.998 14 D CA 1.116 55.180 54.000 0.107 0.000 0.836 14 D CB -0.317 40.536 40.800 0.089 0.000 0.951 14 D HN -0.052 nan 8.370 nan 0.000 0.449 15 V N 0.613 120.618 119.914 0.152 0.000 2.295 15 V HA -0.199 3.912 4.120 -0.014 0.000 0.246 15 V C 2.690 178.774 176.094 -0.017 0.000 1.049 15 V CA 0.993 63.333 62.300 0.067 0.000 1.024 15 V CB -0.486 31.436 31.823 0.165 0.000 0.648 15 V HN 0.053 nan 8.190 nan 0.000 0.447 16 V N 0.497 120.461 119.914 0.083 0.000 2.287 16 V HA -0.295 3.817 4.120 -0.014 0.000 0.248 16 V C 2.718 178.823 176.094 0.019 0.000 1.053 16 V CA 2.197 64.518 62.300 0.036 0.000 1.027 16 V CB -1.203 30.754 31.823 0.223 0.000 0.646 16 V HN 0.567 nan 8.190 nan 0.000 0.447 17 A N -0.420 122.430 122.820 0.050 0.000 1.930 17 A HA -0.229 4.083 4.320 -0.014 0.000 0.217 17 A C 2.012 179.596 177.584 0.000 0.000 1.175 17 A CA 1.932 53.988 52.037 0.032 0.000 0.627 17 A CB -0.554 18.472 19.000 0.043 0.000 0.815 17 A HN 0.529 nan 8.150 nan 0.000 0.443 18 D N -0.796 119.595 120.400 -0.014 0.000 2.149 18 D HA -0.090 4.542 4.640 -0.014 0.000 0.201 18 D C 2.194 178.459 176.300 -0.059 0.000 0.972 18 D CA 0.971 54.951 54.000 -0.034 0.000 0.835 18 D CB -0.131 40.644 40.800 -0.041 0.000 0.966 18 D HN 0.336 nan 8.370 nan 0.000 0.476 19 Q N -0.188 119.556 119.800 -0.092 0.000 2.096 19 Q HA 0.086 4.417 4.340 -0.014 0.000 0.197 19 Q C 2.398 178.342 176.000 -0.094 0.000 0.964 19 Q CA 0.580 56.308 55.803 -0.125 0.000 0.838 19 Q CB 0.060 28.665 28.738 -0.222 0.000 0.906 19 Q HN 0.350 nan 8.270 nan 0.000 0.444 20 L N -1.525 119.655 121.223 -0.072 0.000 2.463 20 L HA 0.211 4.543 4.340 -0.014 0.000 0.219 20 L C 1.297 178.158 176.870 -0.015 0.000 1.088 20 L CA 0.577 55.394 54.840 -0.038 0.000 0.849 20 L CB -0.020 42.032 42.059 -0.013 0.000 1.012 20 L HN 0.353 nan 8.230 nan 0.000 0.468 21 G N 0.994 109.787 108.800 -0.011 0.000 2.184 21 G HA2 -0.288 3.663 3.960 -0.014 0.000 0.264 21 G HA3 -0.288 3.663 3.960 -0.014 0.000 0.264 21 G C 0.504 175.410 174.900 0.011 0.000 0.975 21 G CA 0.366 45.465 45.100 -0.002 0.000 0.642 21 G HN 0.271 nan 8.290 nan 0.000 0.536 22 V N -1.446 118.481 119.914 0.022 0.000 2.963 22 V HA 0.547 4.658 4.120 -0.014 0.000 0.306 22 V C 0.831 176.944 176.094 0.031 0.000 1.077 22 V CA -0.618 61.701 62.300 0.030 0.000 1.124 22 V CB 1.342 33.192 31.823 0.046 0.000 0.987 22 V HN 0.258 nan 8.190 nan 0.000 0.487 23 D N 2.296 122.713 120.400 0.028 0.000 2.581 23 D HA -0.062 4.569 4.640 -0.014 0.000 0.238 23 D C 1.240 177.560 176.300 0.035 0.000 1.145 23 D CA 0.603 54.619 54.000 0.027 0.000 0.866 23 D CB 0.532 41.346 40.800 0.023 0.000 1.151 23 D HN 0.783 nan 8.370 nan 0.000 0.500 24 R N 3.394 123.916 120.500 0.035 0.000 2.117 24 R HA -0.218 4.114 4.340 -0.014 0.000 0.243 24 R C 1.871 178.195 176.300 0.040 0.000 1.143 24 R CA 1.535 57.661 56.100 0.043 0.000 0.968 24 R CB -0.168 30.155 30.300 0.039 0.000 0.863 24 R HN 0.558 nan 8.270 nan 0.000 0.444 25 A N 0.855 123.694 122.820 0.031 0.000 2.032 25 A HA -0.177 4.135 4.320 -0.014 0.000 0.221 25 A C 1.972 179.573 177.584 0.028 0.000 1.165 25 A CA 1.371 53.424 52.037 0.027 0.000 0.645 25 A CB -0.367 18.646 19.000 0.021 0.000 0.807 25 A HN 0.362 nan 8.150 nan 0.000 0.453 26 R N -0.889 119.630 120.500 0.032 0.000 2.275 26 R HA 0.207 4.538 4.340 -0.014 0.000 0.199 26 R C -0.294 176.030 176.300 0.039 0.000 0.989 26 R CA 0.205 56.324 56.100 0.032 0.000 1.016 26 R CB -0.093 30.227 30.300 0.034 0.000 0.918 26 R HN 0.477 nan 8.270 nan 0.000 0.473 27 I N 2.553 123.154 120.570 0.051 0.000 2.312 27 I HA 0.102 4.263 4.170 -0.014 0.000 0.291 27 I C -0.393 175.754 176.117 0.050 0.000 1.031 27 I CA -0.618 60.723 61.300 0.068 0.000 1.293 27 I CB 0.885 38.946 38.000 0.102 0.000 1.403 27 I HN 0.165 nan 8.210 nan 0.000 0.484 28 N N 5.528 124.246 118.700 0.032 0.000 2.697 28 N HA 0.530 5.261 4.740 -0.014 0.000 0.272 28 N C -2.570 172.938 175.510 -0.004 0.000 1.381 28 N CA -1.781 51.278 53.050 0.015 0.000 0.797 28 N CB 1.116 39.605 38.487 0.004 0.000 1.523 28 N HN -0.017 nan 8.380 nan 0.000 0.518 29 P HA -0.119 nan 4.420 nan 0.000 0.218 29 P C 0.188 177.446 177.300 -0.069 0.000 1.148 29 P CA 1.370 64.450 63.100 -0.035 0.000 0.822 29 P CB 0.145 31.827 31.700 -0.029 0.000 0.784 30 E N -0.937 119.226 120.200 -0.062 0.000 2.481 30 E HA 0.053 4.395 4.350 -0.014 0.000 0.195 30 E C 0.094 176.627 176.600 -0.111 0.000 1.047 30 E CA -0.026 56.325 56.400 -0.080 0.000 0.867 30 E CB -0.175 29.493 29.700 -0.054 0.000 0.858 30 E HN 0.184 nan 8.360 nan 0.000 0.513 31 S N 2.265 117.899 115.700 -0.111 0.000 2.546 31 S HA -0.032 4.429 4.470 -0.014 0.000 0.290 31 S C 0.107 174.528 174.600 -0.298 0.000 1.262 31 S CA -0.089 58.031 58.200 -0.133 0.000 1.083 31 S CB 0.153 63.317 63.200 -0.061 0.000 0.859 31 S HN 0.224 nan 8.310 nan 0.000 0.495 32 N N 2.464 121.024 118.700 -0.234 0.000 2.422 32 N HA 0.166 4.898 4.740 -0.014 0.000 0.266 32 N C 0.358 175.754 175.510 -0.190 0.000 1.007 32 N CA -0.449 52.425 53.050 -0.292 0.000 0.941 32 N CB 0.358 38.761 38.487 -0.141 0.000 1.115 32 N HN 0.316 nan 8.380 nan 0.000 0.492 33 F N 3.211 123.182 119.950 0.036 0.000 2.095 33 F HA -0.104 4.420 4.527 -0.005 0.000 0.298 33 F C 2.103 177.916 175.800 0.022 0.000 1.104 33 F CA 0.883 58.905 58.000 0.036 0.000 1.232 33 F CB -0.471 38.559 39.000 0.050 0.000 0.987 33 F HN 0.502 nan 8.300 nan 0.000 0.475 34 I N -0.166 120.515 120.570 0.185 0.000 2.202 34 I HA -0.261 3.900 4.170 -0.014 0.000 0.242 34 I C 2.234 178.385 176.117 0.058 0.000 1.091 34 I CA 1.509 62.871 61.300 0.102 0.000 1.368 34 I CB -0.441 37.606 38.000 0.079 0.000 1.058 34 I HN 0.073 nan 8.210 nan 0.000 0.410 35 K N 0.054 120.473 120.400 0.032 0.000 2.137 35 K HA -0.062 4.249 4.320 -0.014 0.000 0.202 35 K C 1.305 177.914 176.600 0.015 0.000 1.052 35 K CA 1.022 57.318 56.287 0.014 0.000 0.961 35 K CB 0.071 32.568 32.500 -0.004 0.000 0.741 35 K HN 0.260 nan 8.250 nan 0.000 0.452 36 D N 0.100 120.509 120.400 0.015 0.000 2.379 36 D HA 0.061 4.692 4.640 -0.014 0.000 0.218 36 D C 1.265 177.589 176.300 0.041 0.000 1.006 36 D CA 0.730 54.740 54.000 0.017 0.000 0.893 36 D CB 0.580 41.379 40.800 -0.002 0.000 1.019 36 D HN 0.077 nan 8.370 nan 0.000 0.503 37 L N 0.590 121.856 121.223 0.071 0.000 3.014 37 L HA 0.168 4.499 4.340 -0.014 0.000 0.263 37 L C -0.058 176.857 176.870 0.075 0.000 1.207 37 L CA -0.184 54.709 54.840 0.089 0.000 1.017 37 L CB 0.366 42.517 42.059 0.153 0.000 1.360 37 L HN -0.188 nan 8.230 nan 0.000 0.560 38 D N 2.030 122.467 120.400 0.061 0.000 2.751 38 D HA -0.202 4.429 4.640 -0.014 0.000 0.233 38 D C 0.516 176.845 176.300 0.048 0.000 1.149 38 D CA 0.798 54.825 54.000 0.045 0.000 0.682 38 D CB -0.235 40.583 40.800 0.031 0.000 1.068 38 D HN 0.418 nan 8.370 nan 0.000 0.429 39 A N 1.244 124.108 122.820 0.073 0.000 2.492 39 A HA 0.428 4.739 4.320 -0.014 0.000 0.254 39 A C 0.574 178.182 177.584 0.040 0.000 1.091 39 A CA 0.243 52.314 52.037 0.056 0.000 0.768 39 A CB 0.393 19.450 19.000 0.094 0.000 1.028 39 A HN 0.456 nan 8.150 nan 0.000 0.498 40 D N 1.443 121.853 120.400 0.017 0.000 2.506 40 D HA 0.349 4.981 4.640 -0.014 0.000 0.272 40 D C 1.331 177.634 176.300 0.006 0.000 1.214 40 D CA 0.072 54.079 54.000 0.012 0.000 1.067 40 D CB 0.224 41.026 40.800 0.004 0.000 1.117 40 D HN 0.353 nan 8.370 nan 0.000 0.578 41 S N -0.437 115.266 115.700 0.004 0.000 2.368 41 S HA -0.220 4.242 4.470 -0.014 0.000 0.225 41 S C 2.005 176.598 174.600 -0.013 0.000 1.030 41 S CA 0.765 58.965 58.200 0.000 0.000 0.999 41 S CB -0.885 62.316 63.200 0.002 0.000 0.844 41 S HN 0.554 nan 8.310 nan 0.000 0.459 42 L N 1.839 123.052 121.223 -0.017 0.000 2.012 42 L HA -0.180 4.152 4.340 -0.014 0.000 0.210 42 L C 1.942 178.785 176.870 -0.045 0.000 1.073 42 L CA 2.251 57.075 54.840 -0.028 0.000 0.748 42 L CB -0.688 41.356 42.059 -0.025 0.000 0.891 42 L HN 0.149 nan 8.230 nan 0.000 0.431 43 D N -0.251 120.123 120.400 -0.044 0.000 2.116 43 D HA -0.187 4.444 4.640 -0.014 0.000 0.193 43 D C 2.357 178.595 176.300 -0.102 0.000 0.998 43 D CA 1.717 55.675 54.000 -0.069 0.000 0.836 43 D CB -0.199 40.572 40.800 -0.049 0.000 0.951 43 D HN 0.351 nan 8.370 nan 0.000 0.449 44 S N -0.154 115.504 115.700 -0.069 0.000 2.355 44 S HA -0.091 4.370 4.470 -0.014 0.000 0.222 44 S C 2.355 176.903 174.600 -0.087 0.000 1.031 44 S CA 0.560 58.715 58.200 -0.075 0.000 0.993 44 S CB -0.237 62.960 63.200 -0.006 0.000 0.859 44 S HN 0.084 nan 8.310 nan 0.000 0.453 45 V N 2.290 122.167 119.914 -0.061 0.000 2.295 45 V HA -0.147 3.964 4.120 -0.014 0.000 0.246 45 V C 2.534 178.575 176.094 -0.088 0.000 1.049 45 V CA 1.595 63.861 62.300 -0.058 0.000 1.024 45 V CB -0.598 31.202 31.823 -0.039 0.000 0.648 45 V HN 0.371 nan 8.190 nan 0.000 0.447 46 E N -0.221 119.917 120.200 -0.103 0.000 2.153 46 E HA -0.183 4.159 4.350 -0.014 0.000 0.194 46 E C 2.049 178.526 176.600 -0.205 0.000 0.988 46 E CA 0.981 57.306 56.400 -0.126 0.000 0.811 46 E CB -0.410 29.223 29.700 -0.111 0.000 0.746 46 E HN 0.491 nan 8.360 nan 0.000 0.466 47 L N 0.398 121.456 121.223 -0.276 0.000 2.056 47 L HA -0.104 4.228 4.340 -0.014 0.000 0.207 47 L C 2.264 178.793 176.870 -0.568 0.000 1.078 47 L CA 1.154 55.689 54.840 -0.509 0.000 0.749 47 L CB -0.488 41.213 42.059 -0.598 0.000 0.901 47 L HN -0.117 nan 8.230 nan 0.000 0.433 48 V N -0.129 119.628 119.914 -0.261 0.000 2.287 48 V HA -0.375 3.737 4.120 -0.014 0.000 0.248 48 V C 2.619 178.693 176.094 -0.032 0.000 1.053 48 V CA 2.474 64.747 62.300 -0.045 0.000 1.027 48 V CB -0.522 31.296 31.823 -0.007 0.000 0.646 48 V HN 0.472 nan 8.190 nan 0.000 0.447 49 M N -0.556 118.999 119.600 -0.075 0.000 2.159 49 M HA -0.163 4.309 4.480 -0.014 0.000 0.263 49 M C 2.313 178.585 176.300 -0.046 0.000 1.063 49 M CA 2.012 57.287 55.300 -0.041 0.000 1.110 49 M CB -0.555 32.014 32.600 -0.052 0.000 1.374 49 M HN 0.429 nan 8.290 nan 0.000 0.411 50 A N 0.171 122.905 122.820 -0.144 0.000 1.898 50 A HA -0.124 4.188 4.320 -0.014 0.000 0.216 50 A C 1.765 179.340 177.584 -0.015 0.000 1.181 50 A CA 1.307 53.257 52.037 -0.145 0.000 0.620 50 A CB -0.808 18.035 19.000 -0.262 0.000 0.819 50 A HN 0.361 nan 8.150 nan 0.000 0.442 51 F N 0.550 120.548 119.950 0.080 0.000 2.126 51 F HA -0.140 4.378 4.527 -0.014 0.000 0.299 51 F C 2.389 178.336 175.800 0.245 0.000 1.096 51 F CA 1.439 59.581 58.000 0.236 0.000 1.255 51 F CB -0.929 38.137 39.000 0.110 0.000 0.997 51 F HN 0.343 nan 8.300 nan 0.000 0.479 52 E N -0.016 120.361 120.200 0.295 0.000 2.058 52 E HA -0.218 4.124 4.350 -0.014 0.000 0.194 52 E C 2.136 178.830 176.600 0.156 0.000 0.997 52 E CA 1.604 58.126 56.400 0.203 0.000 0.801 52 E CB -0.277 29.494 29.700 0.118 0.000 0.746 52 E HN 0.520 nan 8.360 nan 0.000 0.450 53 E N 0.630 120.885 120.200 0.092 0.000 2.047 53 E HA -0.138 4.203 4.350 -0.014 0.000 0.191 53 E C 2.081 178.681 176.600 -0.000 0.000 0.987 53 E CA 0.665 57.086 56.400 0.034 0.000 0.799 53 E CB 0.057 29.755 29.700 -0.005 0.000 0.752 53 E HN 0.035 nan 8.360 nan 0.000 0.449 54 K N 0.027 120.409 120.400 -0.030 0.000 2.209 54 K HA -0.085 4.227 4.320 -0.014 0.000 0.204 54 K C 1.429 177.760 176.600 -0.450 0.000 1.048 54 K CA 1.005 57.136 56.287 -0.259 0.000 0.940 54 K CB 0.011 32.301 32.500 -0.351 0.000 0.729 54 K HN 0.159 nan 8.250 nan 0.000 0.451 55 F N -0.482 119.525 119.950 0.096 0.000 2.706 55 F HA 0.247 4.762 4.527 -0.021 0.000 0.313 55 F C 0.987 176.829 175.800 0.070 0.000 1.096 55 F CA 0.025 58.077 58.000 0.086 0.000 1.219 55 F CB 0.498 39.560 39.000 0.104 0.000 1.051 55 F HN 0.042 nan 8.300 nan 0.000 0.568 56 G N 2.237 111.145 108.800 0.179 0.000 2.350 56 G HA2 -0.103 3.848 3.960 -0.014 0.000 0.298 56 G HA3 -0.103 3.848 3.960 -0.014 0.000 0.298 56 G C -0.255 174.734 174.900 0.149 0.000 1.037 56 G CA 0.350 45.526 45.100 0.127 0.000 1.074 56 G HN 0.569 nan 8.290 nan 0.000 0.511 57 V N -3.150 116.877 119.914 0.188 0.000 3.074 57 V HA 0.950 5.061 4.120 -0.014 0.000 0.314 57 V C 0.195 176.397 176.094 0.180 0.000 1.117 57 V CA -0.446 61.968 62.300 0.190 0.000 1.014 57 V CB 2.081 34.054 31.823 0.249 0.000 1.057 57 V HN 1.158 nan 8.190 nan 0.000 0.438 58 S N 1.807 117.618 115.700 0.186 0.000 2.451 58 S HA 0.756 5.218 4.470 -0.014 0.000 0.301 58 S C -0.606 174.114 174.600 0.200 0.000 1.116 58 S CA -0.648 57.645 58.200 0.155 0.000 1.093 58 S CB 0.370 63.641 63.200 0.118 0.000 1.017 58 S HN 0.696 nan 8.310 nan 0.000 0.482 59 I N 6.926 127.552 120.570 0.093 0.000 2.595 59 I HA 0.323 4.484 4.170 -0.014 0.000 0.275 59 I C -2.190 173.927 176.117 0.000 0.000 1.092 59 I CA -2.040 59.247 61.300 -0.022 0.000 1.145 59 I CB 1.573 39.460 38.000 -0.188 0.000 1.276 59 I HN 0.462 nan 8.210 nan 0.000 0.497 60 P HA 0.098 nan 4.420 nan 0.000 0.272 60 P C 0.120 177.428 177.300 0.014 0.000 1.240 60 P CA -0.076 63.044 63.100 0.034 0.000 0.791 60 P CB 1.331 33.062 31.700 0.053 0.000 0.978 61 D N 0.246 120.654 120.400 0.013 0.000 2.158 61 D HA -0.184 4.447 4.640 -0.014 0.000 0.197 61 D C 1.769 178.075 176.300 0.010 0.000 0.995 61 D CA 1.364 55.368 54.000 0.007 0.000 0.846 61 D CB -0.076 40.730 40.800 0.009 0.000 0.941 61 D HN 0.495 nan 8.370 nan 0.000 0.456 62 E N 0.796 121.008 120.200 0.020 0.000 2.110 62 E HA -0.166 4.175 4.350 -0.014 0.000 0.193 62 E C 1.696 178.314 176.600 0.029 0.000 0.988 62 E CA 0.815 57.231 56.400 0.026 0.000 0.804 62 E CB -0.325 29.395 29.700 0.033 0.000 0.745 62 E HN 0.410 nan 8.360 nan 0.000 0.458 63 E N 1.056 121.275 120.200 0.031 0.000 2.170 63 E HA 0.056 4.398 4.350 -0.014 0.000 0.191 63 E C 2.131 178.698 176.600 -0.056 0.000 0.981 63 E CA 0.856 57.270 56.400 0.023 0.000 0.830 63 E CB -0.237 29.512 29.700 0.082 0.000 0.775 63 E HN 0.282 nan 8.360 nan 0.000 0.470 64 A N 2.010 124.794 122.820 -0.061 0.000 1.948 64 A HA -0.220 4.091 4.320 -0.014 0.000 0.220 64 A C 2.427 180.008 177.584 -0.005 0.000 1.177 64 A CA 2.288 54.294 52.037 -0.052 0.000 0.636 64 A CB -0.693 18.290 19.000 -0.028 0.000 0.815 64 A HN 0.337 nan 8.150 nan 0.000 0.449 65 S N -0.381 115.322 115.700 0.007 0.000 2.447 65 S HA -0.095 4.367 4.470 -0.014 0.000 0.233 65 S C 1.478 176.096 174.600 0.030 0.000 1.006 65 S CA 1.370 59.583 58.200 0.023 0.000 0.957 65 S CB -0.269 62.942 63.200 0.019 0.000 0.773 65 S HN 0.646 nan 8.310 nan 0.000 0.507 66 K N 0.529 120.942 120.400 0.021 0.000 2.374 66 K HA 0.285 4.597 4.320 -0.014 0.000 0.196 66 K C -0.284 176.334 176.600 0.030 0.000 1.023 66 K CA -0.069 56.233 56.287 0.026 0.000 1.103 66 K CB 0.217 32.737 32.500 0.032 0.000 0.848 66 K HN 0.376 nan 8.250 nan 0.000 0.528 67 I N 1.829 122.424 120.570 0.042 0.000 2.224 67 I HA 0.077 4.238 4.170 -0.014 0.000 0.293 67 I C 1.044 177.282 176.117 0.201 0.000 1.155 67 I CA 0.152 61.506 61.300 0.091 0.000 1.297 67 I CB -0.054 37.992 38.000 0.077 0.000 1.487 67 I HN 0.033 nan 8.210 nan 0.000 0.564 68 A N 4.619 127.486 122.820 0.079 0.000 1.997 68 A HA 0.090 4.402 4.320 -0.014 0.000 0.212 68 A C 1.187 178.595 177.584 -0.293 0.000 1.178 68 A CA 0.865 52.908 52.037 0.011 0.000 0.698 68 A CB 0.105 19.088 19.000 -0.030 0.000 0.842 68 A HN 0.576 nan 8.150 nan 0.000 0.458 69 T N -5.269 109.061 114.554 -0.375 0.000 2.907 69 T HA 0.478 4.819 4.350 -0.014 0.000 0.290 69 T C 0.898 175.269 174.700 -0.548 0.000 1.066 69 T CA 0.050 61.759 62.100 -0.652 0.000 1.012 69 T CB 1.289 69.971 68.868 -0.310 0.000 1.184 69 T HN -0.006 nan 8.240 nan 0.000 0.522 70 V N 1.319 120.960 119.914 -0.454 0.000 2.282 70 V HA -0.187 3.924 4.120 -0.014 0.000 0.249 70 V C 3.036 179.096 176.094 -0.057 0.000 1.057 70 V CA 2.216 64.500 62.300 -0.026 0.000 1.032 70 V CB -0.830 31.009 31.823 0.028 0.000 0.645 70 V HN 0.972 nan 8.190 nan 0.000 0.447 71 Q N -0.332 119.410 119.800 -0.095 0.000 2.124 71 Q HA -0.250 4.081 4.340 -0.014 0.000 0.202 71 Q C 1.946 177.899 176.000 -0.077 0.000 0.977 71 Q CA 1.984 57.740 55.803 -0.078 0.000 0.850 71 Q CB -0.278 28.418 28.738 -0.070 0.000 0.901 71 Q HN 0.667 nan 8.270 nan 0.000 0.429 72 D N 0.190 120.544 120.400 -0.077 0.000 2.097 72 D HA -0.119 4.512 4.640 -0.014 0.000 0.195 72 D C 1.744 178.007 176.300 -0.062 0.000 0.989 72 D CA 1.496 55.471 54.000 -0.042 0.000 0.827 72 D CB -0.313 40.474 40.800 -0.021 0.000 0.966 72 D HN 0.345 nan 8.370 nan 0.000 0.456 73 A N 0.959 123.700 122.820 -0.132 0.000 1.877 73 A HA -0.161 4.151 4.320 -0.014 0.000 0.216 73 A C 2.174 179.537 177.584 -0.369 0.000 1.186 73 A CA 1.198 53.000 52.037 -0.391 0.000 0.620 73 A CB -0.867 17.623 19.000 -0.850 0.000 0.822 73 A HN 0.231 nan 8.150 nan 0.000 0.443 74 L N 0.169 121.222 121.223 -0.284 0.000 1.990 74 L HA -0.156 4.175 4.340 -0.014 0.000 0.213 74 L C 2.557 179.330 176.870 -0.161 0.000 1.072 74 L CA 2.746 57.443 54.840 -0.238 0.000 0.755 74 L CB -0.898 41.074 42.059 -0.145 0.000 0.889 74 L HN 0.314 nan 8.230 nan 0.000 0.432 75 S N -1.698 113.943 115.700 -0.098 0.000 2.368 75 S HA -0.245 4.216 4.470 -0.014 0.000 0.225 75 S C 1.862 176.431 174.600 -0.051 0.000 1.030 75 S CA 1.513 59.675 58.200 -0.064 0.000 0.999 75 S CB -0.691 62.486 63.200 -0.039 0.000 0.844 75 S HN 0.628 nan 8.310 nan 0.000 0.459 76 Y N 1.803 122.016 120.300 -0.146 0.000 2.128 76 Y HA -0.154 4.395 4.550 -0.002 0.000 0.284 76 Y C 1.947 177.765 175.900 -0.137 0.000 1.154 76 Y CA 1.443 59.468 58.100 -0.125 0.000 1.149 76 Y CB -0.288 38.096 38.460 -0.127 0.000 0.976 76 Y HN 0.174 nan 8.280 nan 0.000 0.505 77 I N 0.129 120.693 120.570 -0.009 0.000 2.202 77 I HA -0.293 3.869 4.170 -0.014 0.000 0.242 77 I C 2.530 178.575 176.117 -0.121 0.000 1.091 77 I CA 1.838 63.077 61.300 -0.102 0.000 1.368 77 I CB -0.518 37.254 38.000 -0.380 0.000 1.058 77 I HN 0.311 nan 8.210 nan 0.000 0.410 78 E N 1.598 121.720 120.200 -0.131 0.000 2.070 78 E HA -0.344 3.998 4.350 -0.014 0.000 0.197 78 E C 2.223 178.762 176.600 -0.102 0.000 1.004 78 E CA 1.886 58.228 56.400 -0.097 0.000 0.805 78 E CB -0.061 29.588 29.700 -0.085 0.000 0.744 78 E HN 0.352 nan 8.360 nan 0.000 0.451 79 K N 0.095 120.409 120.400 -0.143 0.000 2.057 79 K HA -0.139 4.173 4.320 -0.014 0.000 0.207 79 K C 2.070 178.558 176.600 -0.187 0.000 1.049 79 K CA 1.272 57.459 56.287 -0.168 0.000 0.931 79 K CB -0.268 32.100 32.500 -0.219 0.000 0.714 79 K HN 0.180 nan 8.250 nan 0.000 0.440 80 A N 1.274 123.947 122.820 -0.245 0.000 1.940 80 A HA -0.175 4.137 4.320 -0.014 0.000 0.219 80 A C 1.693 179.232 177.584 -0.075 0.000 1.176 80 A CA 1.783 53.714 52.037 -0.177 0.000 0.631 80 A CB -0.316 18.600 19.000 -0.140 0.000 0.814 80 A HN 0.368 nan 8.150 nan 0.000 0.446 81 K N 0.329 120.697 120.400 -0.053 0.000 2.404 81 K HA 0.076 4.387 4.320 -0.014 0.000 0.194 81 K C 0.791 177.377 176.600 -0.023 0.000 1.023 81 K CA 0.432 56.709 56.287 -0.017 0.000 1.094 81 K CB 0.147 32.651 32.500 0.007 0.000 0.841 81 K HN 0.625 nan 8.250 nan 0.000 0.523 82 S N 0.000 115.674 115.700 -0.043 0.000 2.498 82 S HA 0.000 4.461 4.470 -0.014 0.000 0.327 82 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 82 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 82 S HN 0.000 nan 8.310 nan 0.000 0.517