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 3jsc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFTLYKNKD KSSAKTYPYF VDVQSDLLDN LNTRLVIPLT PIELXXXXXX DATA SEQUENCE XXLCPTIHID EGDFIMLTQQ MTSVPVKILS EPVNELSTFR NEIIAAIDFL DATA SEQUENCE ITGI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.624 174.600 0.040 0.000 1.055 2 S CA 0.000 58.259 58.200 0.098 0.000 1.107 2 S CB 0.000 63.258 63.200 0.097 0.000 0.593 3 Q N 0.505 120.251 119.800 -0.090 0.000 2.313 3 Q HA 0.456 4.819 4.340 0.037 0.000 0.266 3 Q C -0.688 175.139 176.000 -0.287 0.000 0.989 3 Q CA 0.114 55.702 55.803 -0.358 0.000 0.890 3 Q CB -0.174 28.225 28.738 -0.565 0.000 1.200 3 Q HN 0.837 nan 8.270 nan 0.000 0.396 4 F N 0.012 120.001 119.950 0.066 0.000 2.840 4 F HA -0.263 4.267 4.527 0.005 0.000 0.310 4 F C 0.283 176.089 175.800 0.010 0.000 0.688 4 F CA 0.856 58.886 58.000 0.049 0.000 1.286 4 F CB -2.464 36.571 39.000 0.058 0.000 1.612 4 F HN 0.411 nan 8.300 nan 0.000 0.335 5 T N 2.022 116.621 114.554 0.075 0.000 2.897 5 T HA 0.511 4.883 4.350 0.037 0.000 0.294 5 T C 0.134 174.703 174.700 -0.218 0.000 1.004 5 T CA -0.434 61.593 62.100 -0.122 0.000 1.106 5 T CB 1.518 70.224 68.868 -0.269 0.000 0.949 5 T HN 0.197 nan 8.240 nan 0.000 0.520 6 L N 4.011 125.057 121.223 -0.295 0.000 2.305 6 L HA 0.459 4.822 4.340 0.037 0.000 0.281 6 L C -1.440 175.194 176.870 -0.394 0.000 1.085 6 L CA -0.180 54.516 54.840 -0.241 0.000 0.813 6 L CB -0.002 41.911 42.059 -0.243 0.000 1.157 6 L HN 0.547 nan 8.230 nan 0.000 0.436 7 Y N 2.805 123.189 120.300 0.139 0.000 2.446 7 Y HA 0.421 5.002 4.550 0.052 0.000 0.345 7 Y C 0.067 176.105 175.900 0.231 0.000 0.984 7 Y CA -0.659 57.548 58.100 0.178 0.000 1.058 7 Y CB 1.682 40.255 38.460 0.187 0.000 1.220 7 Y HN 0.444 nan 8.280 nan 0.000 0.455 8 K N 2.023 122.618 120.400 0.325 0.000 2.326 8 K HA 0.140 4.482 4.320 0.037 0.000 0.275 8 K C -0.347 176.256 176.600 0.004 0.000 1.018 8 K CA -0.462 55.845 56.287 0.035 0.000 0.962 8 K CB 0.410 32.899 32.500 -0.018 0.000 0.953 8 K HN 0.762 nan 8.250 nan 0.000 0.475 9 N N 2.902 121.452 118.700 -0.251 0.000 2.401 9 N HA 0.089 4.852 4.740 0.037 0.000 0.255 9 N C 0.349 175.827 175.510 -0.053 0.000 1.110 9 N CA 0.313 53.261 53.050 -0.171 0.000 0.949 9 N CB 0.757 38.908 38.487 -0.561 0.000 1.110 9 N HN 0.577 nan 8.380 nan 0.000 0.490 10 K N 1.520 121.952 120.400 0.053 0.000 2.459 10 K HA -0.045 4.298 4.320 0.037 0.000 0.193 10 K C -0.315 176.302 176.600 0.029 0.000 1.030 10 K CA 0.160 56.464 56.287 0.028 0.000 1.026 10 K CB 0.148 32.672 32.500 0.040 0.000 0.809 10 K HN 0.548 nan 8.250 nan 0.000 0.504 11 D N 1.733 122.167 120.400 0.056 0.000 2.359 11 D HA 0.014 4.676 4.640 0.037 0.000 0.250 11 D C 0.606 176.922 176.300 0.026 0.000 1.264 11 D CA 0.169 54.200 54.000 0.052 0.000 0.911 11 D CB 0.737 41.592 40.800 0.091 0.000 1.056 11 D HN -0.091 nan 8.370 nan 0.000 0.499 12 K N 1.463 121.871 120.400 0.013 0.000 2.097 12 K HA -0.155 4.187 4.320 0.037 0.000 0.206 12 K C 2.067 178.670 176.600 0.004 0.000 1.049 12 K CA 1.389 57.675 56.287 -0.001 0.000 0.933 12 K CB -0.018 32.481 32.500 -0.002 0.000 0.717 12 K HN 0.509 nan 8.250 nan 0.000 0.442 13 S N 0.985 116.696 115.700 0.019 0.000 2.356 13 S HA -0.162 4.330 4.470 0.037 0.000 0.223 13 S C 2.100 176.722 174.600 0.038 0.000 1.032 13 S CA 1.667 59.882 58.200 0.025 0.000 1.005 13 S CB -0.491 62.728 63.200 0.033 0.000 0.867 13 S HN 0.331 nan 8.310 nan 0.000 0.449 14 S N 1.536 117.278 115.700 0.070 0.000 2.558 14 S HA 0.490 4.982 4.470 0.037 0.000 0.217 14 S C 1.782 176.435 174.600 0.089 0.000 0.975 14 S CA 0.227 58.510 58.200 0.137 0.000 0.912 14 S CB -0.289 63.051 63.200 0.233 0.000 0.776 14 S HN 0.686 nan 8.310 nan 0.000 0.526 15 A N 1.954 124.775 122.820 0.003 0.000 2.066 15 A HA 0.017 4.359 4.320 0.037 0.000 0.218 15 A C 2.233 179.759 177.584 -0.095 0.000 1.157 15 A CA 0.984 52.974 52.037 -0.080 0.000 0.670 15 A CB -0.572 18.363 19.000 -0.109 0.000 0.804 15 A HN 0.458 nan 8.150 nan 0.000 0.453 16 K N -0.851 119.507 120.400 -0.070 0.000 2.057 16 K HA -0.069 4.273 4.320 0.037 0.000 0.207 16 K C 2.202 178.730 176.600 -0.120 0.000 1.049 16 K CA 1.911 58.151 56.287 -0.078 0.000 0.931 16 K CB -1.149 31.316 32.500 -0.059 0.000 0.714 16 K HN 0.722 nan 8.250 nan 0.000 0.440 17 T N -0.663 113.773 114.554 -0.196 0.000 2.937 17 T HA 0.028 4.401 4.350 0.037 0.000 0.260 17 T C 0.097 174.480 174.700 -0.529 0.000 1.051 17 T CA 0.911 62.758 62.100 -0.421 0.000 1.141 17 T CB -0.133 68.344 68.868 -0.652 0.000 0.879 17 T HN 0.361 nan 8.240 nan 0.000 0.459 18 Y N 1.131 121.386 120.300 -0.074 0.000 2.748 18 Y HA 0.326 4.897 4.550 0.036 0.000 0.359 18 Y C -2.023 173.678 175.900 -0.332 0.000 1.030 18 Y CA -3.057 54.950 58.100 -0.154 0.000 1.169 18 Y CB 1.046 39.429 38.460 -0.129 0.000 1.127 18 Y HN 0.053 nan 8.280 nan 0.000 0.644 19 P HA -0.106 nan 4.420 nan 0.000 0.223 19 P C -0.559 176.252 177.300 -0.815 0.000 1.151 19 P CA 1.466 64.296 63.100 -0.450 0.000 0.787 19 P CB 0.507 32.005 31.700 -0.337 0.000 0.788 20 Y N -1.921 118.120 120.300 -0.431 0.000 2.581 20 Y HA 0.527 5.104 4.550 0.044 0.000 0.345 20 Y C -0.053 175.535 175.900 -0.519 0.000 1.036 20 Y CA -1.071 56.757 58.100 -0.455 0.000 1.042 20 Y CB 1.334 39.525 38.460 -0.448 0.000 1.289 20 Y HN -0.315 nan 8.280 nan 0.000 0.471 21 F N 0.691 120.732 119.950 0.151 0.000 2.551 21 F HA 0.604 5.151 4.527 0.032 0.000 0.316 21 F C -0.566 175.296 175.800 0.102 0.000 1.089 21 F CA -1.364 56.694 58.000 0.096 0.000 0.915 21 F CB 1.883 40.940 39.000 0.094 0.000 1.186 21 F HN 0.151 nan 8.300 nan 0.000 0.456 22 V N 3.166 123.232 119.914 0.254 0.000 2.370 22 V HA 0.249 4.391 4.120 0.037 0.000 0.279 22 V C -0.652 175.552 176.094 0.183 0.000 1.029 22 V CA -0.395 62.011 62.300 0.177 0.000 0.870 22 V CB 1.116 33.000 31.823 0.101 0.000 0.984 22 V HN 0.711 nan 8.190 nan 0.000 0.451 23 D N 4.693 125.218 120.400 0.208 0.000 2.383 23 D HA 0.115 4.777 4.640 0.037 0.000 0.252 23 D C 0.623 176.900 176.300 -0.038 0.000 1.166 23 D CA 0.310 54.378 54.000 0.113 0.000 0.879 23 D CB 1.775 42.727 40.800 0.253 0.000 1.164 23 D HN 0.524 nan 8.370 nan 0.000 0.462 24 V N 1.454 121.316 119.914 -0.086 0.000 3.276 24 V HA 0.278 4.420 4.120 0.037 0.000 0.319 24 V C 0.494 176.465 176.094 -0.205 0.000 1.427 24 V CA -0.571 61.620 62.300 -0.181 0.000 1.102 24 V CB -0.560 31.254 31.823 -0.016 0.000 1.020 24 V HN 0.485 nan 8.190 nan 0.000 0.456 25 Q N 1.361 121.059 119.800 -0.171 0.000 2.299 25 Q HA 0.422 4.784 4.340 0.037 0.000 0.246 25 Q C 0.474 176.381 176.000 -0.154 0.000 0.935 25 Q CA 0.030 55.752 55.803 -0.134 0.000 0.887 25 Q CB 1.339 30.014 28.738 -0.106 0.000 1.223 25 Q HN 0.619 nan 8.270 nan 0.000 0.439 26 S N 2.368 118.004 115.700 -0.107 0.000 2.546 26 S HA -0.056 4.436 4.470 0.037 0.000 0.290 26 S C 0.390 174.946 174.600 -0.072 0.000 1.290 26 S CA -0.293 57.856 58.200 -0.086 0.000 1.069 26 S CB 0.305 63.476 63.200 -0.048 0.000 0.846 26 S HN 0.736 nan 8.310 nan 0.000 0.495 27 D N 4.165 124.527 120.400 -0.063 0.000 2.221 27 D HA -0.103 4.559 4.640 0.037 0.000 0.204 27 D C 1.720 178.003 176.300 -0.027 0.000 0.982 27 D CA 1.028 55.005 54.000 -0.039 0.000 0.857 27 D CB -0.041 40.746 40.800 -0.021 0.000 0.934 27 D HN 0.585 nan 8.370 nan 0.000 0.475 28 L N 0.049 121.257 121.223 -0.025 0.000 2.353 28 L HA -0.085 4.277 4.340 0.037 0.000 0.220 28 L C 1.870 178.726 176.870 -0.024 0.000 1.133 28 L CA 0.545 55.374 54.840 -0.019 0.000 0.798 28 L CB -0.111 41.940 42.059 -0.014 0.000 0.922 28 L HN -0.002 nan 8.230 nan 0.000 0.445 29 L N -1.127 120.077 121.223 -0.033 0.000 2.769 29 L HA 0.106 4.469 4.340 0.037 0.000 0.240 29 L C 0.605 177.449 176.870 -0.043 0.000 1.163 29 L CA -0.203 54.615 54.840 -0.037 0.000 0.962 29 L CB 0.113 42.147 42.059 -0.041 0.000 1.258 29 L HN 0.019 nan 8.230 nan 0.000 0.513 30 D N -0.000 120.376 120.400 -0.040 0.000 2.328 30 D HA -0.019 4.643 4.640 0.037 0.000 0.226 30 D C 1.274 177.548 176.300 -0.043 0.000 1.066 30 D CA 0.476 54.448 54.000 -0.047 0.000 0.861 30 D CB 0.020 40.796 40.800 -0.041 0.000 0.912 30 D HN 0.353 nan 8.370 nan 0.000 0.521 31 N N -0.396 118.282 118.700 -0.036 0.000 2.515 31 N HA 0.040 4.802 4.740 0.037 0.000 0.185 31 N C 0.384 175.871 175.510 -0.039 0.000 1.109 31 N CA -0.069 52.961 53.050 -0.033 0.000 0.903 31 N CB 0.416 38.889 38.487 -0.025 0.000 0.969 31 N HN 0.094 nan 8.380 nan 0.000 0.450 32 L N 0.998 122.194 121.223 -0.045 0.000 2.482 32 L HA 0.002 4.364 4.340 0.037 0.000 0.273 32 L C 1.127 177.962 176.870 -0.059 0.000 1.228 32 L CA -0.139 54.672 54.840 -0.050 0.000 0.827 32 L CB 0.281 42.307 42.059 -0.055 0.000 1.099 32 L HN 0.198 nan 8.230 nan 0.000 0.494 33 N N -0.176 118.489 118.700 -0.058 0.000 2.461 33 N HA -0.005 4.757 4.740 0.037 0.000 0.188 33 N C 0.203 175.664 175.510 -0.082 0.000 1.134 33 N CA 0.310 53.322 53.050 -0.064 0.000 0.878 33 N CB 0.050 38.506 38.487 -0.053 0.000 0.972 33 N HN 0.744 nan 8.380 nan 0.000 0.456 34 T N -2.111 112.390 114.554 -0.089 0.000 2.930 34 T HA 0.686 5.058 4.350 0.037 0.000 0.290 34 T C -0.513 174.111 174.700 -0.126 0.000 1.052 34 T CA -0.918 61.115 62.100 -0.111 0.000 1.017 34 T CB 2.849 71.656 68.868 -0.101 0.000 1.137 34 T HN -0.157 nan 8.240 nan 0.000 0.511 35 R N 0.675 121.079 120.500 -0.160 0.000 2.538 35 R HA 0.597 4.959 4.340 0.037 0.000 0.292 35 R C -1.607 174.586 176.300 -0.177 0.000 1.008 35 R CA -1.005 54.996 56.100 -0.166 0.000 0.896 35 R CB 1.118 31.295 30.300 -0.206 0.000 1.187 35 R HN 0.732 nan 8.270 nan 0.000 0.440 36 L N 5.698 126.840 121.223 -0.136 0.000 2.410 36 L HA 0.460 4.823 4.340 0.037 0.000 0.273 36 L C -0.685 176.112 176.870 -0.120 0.000 1.144 36 L CA 0.251 55.017 54.840 -0.123 0.000 0.863 36 L CB 0.818 42.825 42.059 -0.086 0.000 1.140 36 L HN 0.524 nan 8.230 nan 0.000 0.463 37 V N 3.214 123.044 119.914 -0.139 0.000 3.078 37 V HA 0.615 4.757 4.120 0.037 0.000 0.311 37 V C -0.417 175.665 176.094 -0.020 0.000 1.138 37 V CA -0.903 61.343 62.300 -0.090 0.000 1.007 37 V CB 1.978 33.665 31.823 -0.227 0.000 1.045 37 V HN 0.589 nan 8.190 nan 0.000 0.432 38 I N 3.584 124.199 120.570 0.075 0.000 2.339 38 I HA 0.501 4.693 4.170 0.037 0.000 0.290 38 I C -2.433 173.802 176.117 0.196 0.000 0.994 38 I CA -2.127 59.234 61.300 0.101 0.000 1.191 38 I CB 2.390 40.446 38.000 0.093 0.000 1.343 38 I HN 0.500 nan 8.210 nan 0.000 0.458 39 P HA 0.247 nan 4.420 nan 0.000 0.275 39 P C -0.941 176.464 177.300 0.175 0.000 1.228 39 P CA -0.192 63.063 63.100 0.258 0.000 0.786 39 P CB 0.716 32.489 31.700 0.122 0.000 0.927 40 L N 1.511 122.797 121.223 0.104 0.000 2.317 40 L HA 0.545 4.907 4.340 0.037 0.000 0.281 40 L C 0.726 177.704 176.870 0.180 0.000 1.024 40 L CA -0.369 54.509 54.840 0.065 0.000 0.810 40 L CB 1.887 43.796 42.059 -0.250 0.000 1.240 40 L HN 0.311 nan 8.230 nan 0.000 0.427 41 T N 3.310 118.014 114.554 0.250 0.000 2.863 41 T HA 0.523 4.896 4.350 0.037 0.000 0.285 41 T C -2.646 172.233 174.700 0.298 0.000 1.009 41 T CA -1.897 60.325 62.100 0.202 0.000 0.989 41 T CB 1.967 70.863 68.868 0.048 0.000 1.004 41 T HN 0.201 nan 8.240 nan 0.000 0.455 42 P HA 0.189 nan 4.420 nan 0.000 0.268 42 P C 1.310 178.577 177.300 -0.055 0.000 1.205 42 P CA -0.220 62.876 63.100 -0.007 0.000 0.771 42 P CB 0.210 31.885 31.700 -0.042 0.000 0.858 43 I N -0.015 120.476 120.570 -0.131 0.000 2.335 43 I HA -0.261 3.931 4.170 0.037 0.000 0.251 43 I C 1.190 177.275 176.117 -0.054 0.000 1.129 43 I CA 1.648 62.903 61.300 -0.074 0.000 1.402 43 I CB -0.800 37.151 38.000 -0.081 0.000 1.069 43 I HN 0.155 nan 8.210 nan 0.000 0.424 44 E N 1.704 121.862 120.200 -0.070 0.000 2.209 44 E HA 0.036 4.408 4.350 0.037 0.000 0.196 44 E C 0.928 177.505 176.600 -0.038 0.000 0.993 44 E CA 0.795 57.166 56.400 -0.050 0.000 0.819 44 E CB -0.200 29.467 29.700 -0.055 0.000 0.745 44 E HN 0.548 nan 8.360 nan 0.000 0.477 55 C N 3.328 122.694 119.300 0.110 0.000 2.955 55 C HA 0.643 5.125 4.460 0.037 0.000 0.262 55 C C -2.245 172.781 174.990 0.060 0.000 1.279 55 C CA -1.295 57.774 59.018 0.085 0.000 1.615 55 C CB -0.359 27.431 27.740 0.085 0.000 1.755 55 C HN 0.253 nan 8.230 nan 0.000 0.452 56 P HA 0.203 nan 4.420 nan 0.000 0.272 56 P C 0.048 177.355 177.300 0.012 0.000 1.223 56 P CA 0.447 63.570 63.100 0.037 0.000 0.784 56 P CB 0.490 32.222 31.700 0.053 0.000 0.923 57 T N 2.547 117.097 114.554 -0.006 0.000 2.832 57 T HA 0.506 4.879 4.350 0.037 0.000 0.296 57 T C 0.493 175.103 174.700 -0.149 0.000 0.968 57 T CA -0.177 61.872 62.100 -0.085 0.000 1.107 57 T CB -0.261 68.554 68.868 -0.088 0.000 0.916 57 T HN 0.317 nan 8.240 nan 0.000 0.517 58 I N 0.458 120.881 120.570 -0.246 0.000 2.646 58 I HA 0.648 4.840 4.170 0.037 0.000 0.299 58 I C -1.114 174.782 176.117 -0.370 0.000 1.036 58 I CA -1.230 59.916 61.300 -0.257 0.000 1.074 58 I CB 1.915 39.663 38.000 -0.419 0.000 1.258 58 I HN 0.551 nan 8.210 nan 0.000 0.430 59 H N 6.033 125.161 119.070 0.097 0.000 2.762 59 H HA 0.659 5.236 4.556 0.035 0.000 0.310 59 H C -0.345 175.057 175.328 0.123 0.000 1.004 59 H CA -0.502 55.596 56.048 0.085 0.000 1.267 59 H CB 1.398 31.203 29.762 0.071 0.000 1.437 59 H HN 0.658 nan 8.280 nan 0.000 0.498 60 I N -1.909 118.768 120.570 0.178 0.000 3.206 60 I HA 0.449 4.641 4.170 0.037 0.000 0.313 60 I C 0.216 176.395 176.117 0.103 0.000 1.103 60 I CA -1.050 60.330 61.300 0.134 0.000 0.985 60 I CB 2.033 40.053 38.000 0.034 0.000 1.240 60 I HN 0.208 nan 8.210 nan 0.000 0.464 61 D N 1.130 121.567 120.400 0.062 0.000 2.190 61 D HA -0.160 4.502 4.640 0.037 0.000 0.200 61 D C 1.455 177.784 176.300 0.048 0.000 0.992 61 D CA 1.747 55.774 54.000 0.044 0.000 0.854 61 D CB -0.018 40.796 40.800 0.022 0.000 0.936 61 D HN 0.577 nan 8.370 nan 0.000 0.462 62 E N -0.345 119.880 120.200 0.042 0.000 2.481 62 E HA 0.326 4.698 4.350 0.037 0.000 0.195 62 E C 1.036 177.784 176.600 0.245 0.000 1.047 62 E CA 0.343 56.793 56.400 0.084 0.000 0.867 62 E CB 0.598 30.171 29.700 -0.211 0.000 0.858 62 E HN 0.291 nan 8.360 nan 0.000 0.513 63 G N -0.345 108.564 108.800 0.182 0.000 2.320 63 G HA2 -0.036 3.946 3.960 0.037 0.000 0.274 63 G HA3 -0.036 3.946 3.960 0.037 0.000 0.274 63 G C -1.844 172.861 174.900 -0.325 0.000 1.324 63 G CA -0.859 44.170 45.100 -0.118 0.000 0.957 63 G HN -0.023 nan 8.290 nan 0.000 0.481 64 D N 0.340 120.296 120.400 -0.740 0.000 2.408 64 D HA 0.666 5.328 4.640 0.037 0.000 0.243 64 D C -1.120 174.685 176.300 -0.826 0.000 1.075 64 D CA 0.187 53.874 54.000 -0.522 0.000 0.832 64 D CB 1.680 42.375 40.800 -0.175 0.000 1.162 64 D HN 0.190 nan 8.370 nan 0.000 0.515 65 F N 0.798 120.654 119.950 -0.158 0.000 2.599 65 F HA 0.395 4.945 4.527 0.038 0.000 0.311 65 F C 0.024 175.753 175.800 -0.118 0.000 1.076 65 F CA -1.147 56.792 58.000 -0.102 0.000 0.937 65 F CB 1.587 40.539 39.000 -0.080 0.000 1.282 65 F HN 0.062 nan 8.300 nan 0.000 0.460 66 I N 2.763 123.416 120.570 0.139 0.000 2.342 66 I HA 0.252 4.444 4.170 0.037 0.000 0.291 66 I C -0.018 176.162 176.117 0.105 0.000 1.010 66 I CA -0.419 60.930 61.300 0.082 0.000 1.308 66 I CB 1.210 39.253 38.000 0.072 0.000 1.400 66 I HN 0.623 nan 8.210 nan 0.000 0.488 67 M N 7.360 126.994 119.600 0.058 0.000 2.193 67 M HA 0.249 4.751 4.480 0.037 0.000 0.342 67 M C -0.570 175.778 176.300 0.081 0.000 1.413 67 M CA -0.335 54.996 55.300 0.052 0.000 1.191 67 M CB 0.121 32.726 32.600 0.008 0.000 1.633 67 M HN 0.408 nan 8.290 nan 0.000 0.458 68 L N 6.099 127.387 121.223 0.108 0.000 2.423 68 L HA 0.143 4.505 4.340 0.037 0.000 0.249 68 L C 1.219 178.145 176.870 0.094 0.000 1.276 68 L CA -0.353 54.557 54.840 0.116 0.000 1.199 68 L CB -0.406 41.753 42.059 0.167 0.000 1.407 68 L HN 0.771 nan 8.230 nan 0.000 0.410 69 T N -0.630 113.977 114.554 0.089 0.000 2.737 69 T HA -0.218 4.155 4.350 0.037 0.000 0.269 69 T C 1.942 176.680 174.700 0.063 0.000 1.040 69 T CA 1.550 63.698 62.100 0.081 0.000 1.142 69 T CB -0.078 68.851 68.868 0.100 0.000 0.861 69 T HN 0.623 nan 8.240 nan 0.000 0.456 70 Q N 1.320 121.158 119.800 0.064 0.000 2.436 70 Q HA -0.073 4.289 4.340 0.037 0.000 0.209 70 Q C 1.114 177.132 176.000 0.030 0.000 0.965 70 Q CA 1.134 56.962 55.803 0.042 0.000 0.910 70 Q CB -0.288 28.476 28.738 0.042 0.000 0.980 70 Q HN 0.568 nan 8.270 nan 0.000 0.491 71 Q N 0.548 120.371 119.800 0.037 0.000 2.201 71 Q HA 0.308 4.670 4.340 0.037 0.000 0.217 71 Q C 0.018 176.006 176.000 -0.021 0.000 0.860 71 Q CA -0.447 55.361 55.803 0.007 0.000 0.984 71 Q CB 0.267 29.015 28.738 0.018 0.000 1.095 71 Q HN 0.366 nan 8.270 nan 0.000 0.477 72 M N 1.401 120.999 119.600 -0.003 0.000 2.248 72 M HA -0.033 4.470 4.480 0.037 0.000 0.343 72 M C -0.255 176.013 176.300 -0.054 0.000 1.243 72 M CA 1.144 56.434 55.300 -0.017 0.000 1.025 72 M CB 0.555 33.155 32.600 -0.000 0.000 1.759 72 M HN 0.012 nan 8.290 nan 0.000 0.452 73 T N 2.673 117.173 114.554 -0.090 0.000 2.802 73 T HA 0.336 4.708 4.350 0.037 0.000 0.311 73 T C -1.500 173.103 174.700 -0.160 0.000 1.405 73 T CA -0.674 61.355 62.100 -0.119 0.000 1.016 73 T CB 1.703 70.488 68.868 -0.138 0.000 1.352 73 T HN 0.757 nan 8.240 nan 0.000 0.498 74 S N 1.413 117.024 115.700 -0.149 0.000 2.525 74 S HA 0.723 5.216 4.470 0.037 0.000 0.278 74 S C -0.203 174.271 174.600 -0.209 0.000 1.234 74 S CA -0.258 57.842 58.200 -0.166 0.000 1.058 74 S CB 0.021 63.150 63.200 -0.118 0.000 0.983 74 S HN 1.030 nan 8.310 nan 0.000 0.495 75 V N 2.495 122.250 119.914 -0.266 0.000 3.001 75 V HA 0.789 4.931 4.120 0.037 0.000 0.314 75 V C -3.007 172.962 176.094 -0.209 0.000 1.099 75 V CA -2.939 59.194 62.300 -0.279 0.000 0.989 75 V CB 1.192 32.726 31.823 -0.483 0.000 1.040 75 V HN 0.648 nan 8.190 nan 0.000 0.434 76 P HA 0.223 nan 4.420 nan 0.000 0.268 76 P C 1.002 178.219 177.300 -0.138 0.000 1.204 76 P CA 0.043 63.071 63.100 -0.120 0.000 0.768 76 P CB 1.080 32.731 31.700 -0.082 0.000 0.842 77 V N 3.817 123.652 119.914 -0.132 0.000 2.469 77 V HA -0.249 3.893 4.120 0.037 0.000 0.251 77 V C 1.838 177.859 176.094 -0.120 0.000 1.064 77 V CA 1.842 64.051 62.300 -0.151 0.000 1.066 77 V CB -0.991 30.754 31.823 -0.130 0.000 0.667 77 V HN 0.632 nan 8.190 nan 0.000 0.461 78 K N 0.275 120.626 120.400 -0.081 0.000 2.515 78 K HA 0.013 4.355 4.320 0.037 0.000 0.196 78 K C 1.617 178.199 176.600 -0.031 0.000 1.038 78 K CA 1.101 57.358 56.287 -0.050 0.000 0.967 78 K CB -0.186 32.293 32.500 -0.035 0.000 0.780 78 K HN 0.714 nan 8.250 nan 0.000 0.483 79 I N -1.971 118.579 120.570 -0.033 0.000 3.875 79 I HA 0.135 4.327 4.170 0.037 0.000 0.329 79 I C -0.233 175.926 176.117 0.071 0.000 1.295 79 I CA -0.255 61.061 61.300 0.027 0.000 1.129 79 I CB 0.124 38.162 38.000 0.063 0.000 1.008 79 I HN -0.144 nan 8.210 nan 0.000 0.413 80 L N 2.285 123.499 121.223 -0.015 0.000 2.289 80 L HA 0.415 4.777 4.340 0.037 0.000 0.285 80 L C 0.972 177.860 176.870 0.031 0.000 1.049 80 L CA -0.610 54.216 54.840 -0.023 0.000 0.804 80 L CB 1.514 43.351 42.059 -0.371 0.000 1.195 80 L HN 0.344 nan 8.230 nan 0.000 0.428 81 S N 1.306 117.102 115.700 0.160 0.000 2.634 81 S HA 0.335 4.827 4.470 0.037 0.000 0.254 81 S C 0.349 175.103 174.600 0.257 0.000 1.299 81 S CA -0.148 58.159 58.200 0.178 0.000 0.974 81 S CB 0.478 63.791 63.200 0.188 0.000 1.001 81 S HN 0.676 nan 8.310 nan 0.000 0.584 82 E N 0.289 120.609 120.200 0.200 0.000 2.409 82 E HA 0.381 4.754 4.350 0.037 0.000 0.257 82 E C -2.753 173.999 176.600 0.254 0.000 1.150 82 E CA -2.037 54.495 56.400 0.219 0.000 0.942 82 E CB -1.620 28.153 29.700 0.122 0.000 0.979 82 E HN 0.675 nan 8.360 nan 0.000 0.447 83 P HA 0.047 nan 4.420 nan 0.000 0.264 83 P C 0.311 177.570 177.300 -0.068 0.000 1.183 83 P CA -0.001 63.034 63.100 -0.107 0.000 0.763 83 P CB 1.040 32.693 31.700 -0.079 0.000 0.807 84 V N 1.610 121.444 119.914 -0.134 0.000 2.922 84 V HA 0.182 4.324 4.120 0.037 0.000 0.242 84 V C 0.774 176.816 176.094 -0.087 0.000 1.094 84 V CA 1.162 63.431 62.300 -0.051 0.000 1.106 84 V CB -0.358 31.472 31.823 0.012 0.000 0.799 84 V HN 0.589 nan 8.190 nan 0.000 0.474 85 N N -0.357 118.257 118.700 -0.143 0.000 2.961 85 N HA 0.249 5.011 4.740 0.037 0.000 0.245 85 N C -1.705 173.745 175.510 -0.099 0.000 1.404 85 N CA -0.467 52.520 53.050 -0.106 0.000 0.880 85 N CB 2.214 40.627 38.487 -0.123 0.000 1.461 85 N HN 0.094 nan 8.380 nan 0.000 0.510 86 E N 1.355 121.534 120.200 -0.034 0.000 2.109 86 E HA 0.389 4.762 4.350 0.037 0.000 0.278 86 E C -0.421 176.218 176.600 0.065 0.000 0.954 86 E CA -0.072 56.334 56.400 0.011 0.000 0.779 86 E CB 0.415 30.129 29.700 0.024 0.000 1.093 86 E HN 0.530 nan 8.360 nan 0.000 0.401 87 L N 3.701 124.987 121.223 0.105 0.000 2.965 87 L HA 0.122 4.485 4.340 0.037 0.000 0.254 87 L C 1.306 178.309 176.870 0.222 0.000 1.220 87 L CA 0.200 55.163 54.840 0.205 0.000 1.023 87 L CB -0.067 42.057 42.059 0.108 0.000 1.355 87 L HN 0.543 nan 8.230 nan 0.000 0.545 88 S N -1.447 114.346 115.700 0.155 0.000 2.440 88 S HA -0.191 4.301 4.470 0.037 0.000 0.238 88 S C 2.057 176.603 174.600 -0.089 0.000 1.010 88 S CA 1.572 59.795 58.200 0.038 0.000 0.972 88 S CB -0.745 62.516 63.200 0.100 0.000 0.774 88 S HN 0.599 nan 8.310 nan 0.000 0.501 89 T N -0.931 113.605 114.554 -0.031 0.000 2.881 89 T HA 0.006 4.379 4.350 0.037 0.000 0.270 89 T C 1.090 175.606 174.700 -0.306 0.000 1.068 89 T CA 0.736 62.730 62.100 -0.176 0.000 1.131 89 T CB -0.843 67.888 68.868 -0.228 0.000 0.871 89 T HN 0.457 nan 8.240 nan 0.000 0.479 90 F N 2.165 122.033 119.950 -0.138 0.000 2.692 90 F HA 0.345 4.884 4.527 0.020 0.000 0.303 90 F C 2.327 177.973 175.800 -0.256 0.000 1.114 90 F CA -0.780 57.138 58.000 -0.137 0.000 1.361 90 F CB -0.247 38.711 39.000 -0.070 0.000 1.063 90 F HN 0.155 nan 8.300 nan 0.000 0.550 91 R N 0.023 120.314 120.500 -0.347 0.000 2.105 91 R HA -0.160 4.202 4.340 0.037 0.000 0.239 91 R C 1.314 177.394 176.300 -0.366 0.000 1.135 91 R CA 1.815 57.432 56.100 -0.805 0.000 0.967 91 R CB -0.660 28.858 30.300 -1.304 0.000 0.861 91 R HN 0.170 nan 8.270 nan 0.000 0.442 92 N N 1.007 119.585 118.700 -0.204 0.000 2.216 92 N HA -0.151 4.611 4.740 0.037 0.000 0.183 92 N C 1.615 177.106 175.510 -0.031 0.000 1.017 92 N CA 1.363 54.357 53.050 -0.093 0.000 0.861 92 N CB -0.160 38.280 38.487 -0.078 0.000 0.986 92 N HN 0.508 nan 8.380 nan 0.000 0.428 93 E N 0.822 121.016 120.200 -0.010 0.000 2.077 93 E HA -0.074 4.298 4.350 0.037 0.000 0.193 93 E C 1.873 178.517 176.600 0.074 0.000 0.989 93 E CA 0.732 57.162 56.400 0.050 0.000 0.800 93 E CB -0.012 29.762 29.700 0.124 0.000 0.746 93 E HN 0.267 nan 8.360 nan 0.000 0.452 94 I N 0.834 121.451 120.570 0.077 0.000 2.202 94 I HA -0.261 3.931 4.170 0.037 0.000 0.242 94 I C 2.184 178.383 176.117 0.137 0.000 1.091 94 I CA 0.574 61.948 61.300 0.124 0.000 1.368 94 I CB -0.181 37.928 38.000 0.183 0.000 1.058 94 I HN 0.245 nan 8.210 nan 0.000 0.410 95 I N 1.049 121.690 120.570 0.119 0.000 2.286 95 I HA -0.242 3.950 4.170 0.037 0.000 0.248 95 I C 2.826 179.004 176.117 0.101 0.000 1.115 95 I CA 1.575 62.952 61.300 0.128 0.000 1.392 95 I CB -1.541 36.531 38.000 0.118 0.000 1.065 95 I HN 0.181 nan 8.210 nan 0.000 0.418 96 A N 0.870 123.735 122.820 0.076 0.000 1.933 96 A HA -0.107 4.235 4.320 0.037 0.000 0.218 96 A C 2.579 180.234 177.584 0.118 0.000 1.175 96 A CA 1.885 53.967 52.037 0.075 0.000 0.628 96 A CB -0.668 18.352 19.000 0.034 0.000 0.814 96 A HN 0.408 nan 8.150 nan 0.000 0.444 97 A N -0.049 122.843 122.820 0.121 0.000 1.898 97 A HA -0.053 4.289 4.320 0.037 0.000 0.216 97 A C 2.113 179.808 177.584 0.185 0.000 1.181 97 A CA 1.470 53.607 52.037 0.167 0.000 0.620 97 A CB -0.579 18.502 19.000 0.134 0.000 0.819 97 A HN 0.488 nan 8.150 nan 0.000 0.442 98 I N -0.089 120.564 120.570 0.139 0.000 2.226 98 I HA -0.235 3.957 4.170 0.037 0.000 0.245 98 I C 1.801 177.981 176.117 0.105 0.000 1.100 98 I CA 1.455 62.821 61.300 0.110 0.000 1.374 98 I CB -0.453 37.607 38.000 0.100 0.000 1.057 98 I HN 0.232 nan 8.210 nan 0.000 0.413 99 D N 0.546 121.019 120.400 0.121 0.000 2.144 99 D HA -0.207 4.455 4.640 0.037 0.000 0.199 99 D C 1.900 178.293 176.300 0.154 0.000 0.984 99 D CA 1.221 55.289 54.000 0.114 0.000 0.834 99 D CB -0.313 40.552 40.800 0.108 0.000 0.955 99 D HN 0.228 nan 8.370 nan 0.000 0.465 100 F N 1.242 121.210 119.950 0.029 0.000 2.134 100 F HA -0.123 4.426 4.527 0.036 0.000 0.299 100 F C 2.050 177.864 175.800 0.023 0.000 1.097 100 F CA 0.648 58.663 58.000 0.025 0.000 1.264 100 F CB -0.492 38.524 39.000 0.027 0.000 1.001 100 F HN -0.089 nan 8.300 nan 0.000 0.479 101 L N 0.350 121.555 121.223 -0.031 0.000 2.079 101 L HA -0.169 4.193 4.340 0.037 0.000 0.210 101 L C 1.980 178.774 176.870 -0.127 0.000 1.081 101 L CA 1.945 56.707 54.840 -0.129 0.000 0.752 101 L CB -0.687 41.364 42.059 -0.013 0.000 0.896 101 L HN 0.259 nan 8.230 nan 0.000 0.433 102 I N -1.711 118.825 120.570 -0.058 0.000 2.731 102 I HA -0.090 4.102 4.170 0.037 0.000 0.260 102 I C 1.954 178.042 176.117 -0.047 0.000 1.138 102 I CA 1.180 62.455 61.300 -0.042 0.000 1.461 102 I CB -0.285 37.710 38.000 -0.008 0.000 1.128 102 I HN 0.411 nan 8.210 nan 0.000 0.438 103 T N -3.107 111.428 114.554 -0.032 0.000 2.990 103 T HA 0.294 4.667 4.350 0.037 0.000 0.250 103 T C 1.620 176.307 174.700 -0.022 0.000 1.041 103 T CA 0.558 62.652 62.100 -0.009 0.000 1.010 103 T CB 0.795 69.684 68.868 0.036 0.000 1.003 103 T HN 0.417 nan 8.240 nan 0.000 0.499 104 G N 1.351 110.092 108.800 -0.098 0.000 2.184 104 G HA2 -0.185 3.798 3.960 0.037 0.000 0.264 104 G HA3 -0.185 3.798 3.960 0.037 0.000 0.264 104 G C 0.020 175.060 174.900 0.234 0.000 0.975 104 G CA 0.397 45.425 45.100 -0.119 0.000 0.642 104 G HN 0.547 nan 8.290 nan 0.000 0.536 105 I N 0.000 120.731 120.570 0.269 0.000 2.984 105 I HA 0.000 4.192 4.170 0.037 0.000 0.288 105 I CA 0.000 61.452 61.300 0.254 0.000 1.566 105 I CB 0.000 38.076 38.000 0.126 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494