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 3ku8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQFTLYKNKD KSSAKTYPYF VDVQSDLLDN LNTRLVIPLT PIEXXXXXXP DATA SEQUENCE SHLCPTIHID 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 0.000 174.617 174.600 0.029 0.000 1.055 2 S CA 0.000 58.248 58.200 0.080 0.000 1.107 2 S CB 0.000 63.248 63.200 0.079 0.000 0.593 3 Q N 0.717 120.462 119.800 -0.092 0.000 2.300 3 Q HA 0.380 4.721 4.340 0.001 0.000 0.280 3 Q C -0.608 175.226 176.000 -0.277 0.000 1.033 3 Q CA 0.384 55.981 55.803 -0.343 0.000 0.903 3 Q CB -0.170 28.230 28.738 -0.564 0.000 1.195 3 Q HN 0.845 nan 8.270 nan 0.000 0.386 4 F N -0.055 119.940 119.950 0.075 0.000 2.656 4 F HA -0.266 4.261 4.527 0.001 0.000 0.381 4 F C 0.436 176.240 175.800 0.006 0.000 0.603 4 F CA 0.925 58.956 58.000 0.052 0.000 1.335 4 F CB -2.418 36.616 39.000 0.057 0.000 1.836 4 F HN 0.430 nan 8.300 nan 0.000 0.290 5 T N 2.383 116.993 114.554 0.092 0.000 2.919 5 T HA 0.465 4.815 4.350 0.001 0.000 0.302 5 T C 0.090 174.656 174.700 -0.223 0.000 1.031 5 T CA -0.246 61.780 62.100 -0.123 0.000 1.127 5 T CB 1.416 70.131 68.868 -0.255 0.000 0.952 5 T HN 0.176 nan 8.240 nan 0.000 0.540 6 L N 3.882 124.875 121.223 -0.384 0.000 2.295 6 L HA 0.532 4.873 4.340 0.001 0.000 0.285 6 L C -1.480 175.030 176.870 -0.599 0.000 1.035 6 L CA -0.488 54.134 54.840 -0.363 0.000 0.806 6 L CB 0.444 42.301 42.059 -0.337 0.000 1.214 6 L HN 0.578 nan 8.230 nan 0.000 0.426 7 Y N 3.324 123.360 120.300 -0.440 0.000 2.446 7 Y HA 0.438 4.988 4.550 0.001 0.000 0.345 7 Y C 0.043 175.676 175.900 -0.445 0.000 0.984 7 Y CA -0.750 57.026 58.100 -0.540 0.000 1.058 7 Y CB 1.601 39.493 38.460 -0.946 0.000 1.220 7 Y HN 0.453 nan 8.280 nan 0.000 0.455 8 K N 2.139 122.543 120.400 0.006 0.000 2.350 8 K HA 0.057 4.377 4.320 0.001 0.000 0.279 8 K C -0.283 176.331 176.600 0.023 0.000 1.027 8 K CA -0.310 56.002 56.287 0.041 0.000 0.969 8 K CB 0.382 32.928 32.500 0.077 0.000 0.954 8 K HN 0.622 nan 8.250 nan 0.000 0.474 9 N N 3.520 122.235 118.700 0.025 0.000 2.420 9 N HA 0.009 4.749 4.740 0.001 0.000 0.262 9 N C -0.060 175.507 175.510 0.097 0.000 1.144 9 N CA 0.118 53.293 53.050 0.208 0.000 0.952 9 N CB 0.825 39.418 38.487 0.177 0.000 1.081 9 N HN 0.411 nan 8.380 nan 0.000 0.480 10 K N 1.473 121.949 120.400 0.128 0.000 2.444 10 K HA 0.021 4.341 4.320 0.001 0.000 0.193 10 K C -0.399 176.229 176.600 0.047 0.000 1.024 10 K CA 0.100 56.430 56.287 0.072 0.000 1.077 10 K CB 0.008 32.554 32.500 0.077 0.000 0.833 10 K HN 0.567 nan 8.250 nan 0.000 0.517 11 D N 1.232 121.662 120.400 0.049 0.000 2.339 11 D HA 0.139 4.779 4.640 0.001 0.000 0.241 11 D C 1.119 177.437 176.300 0.030 0.000 1.183 11 D CA 0.070 54.089 54.000 0.031 0.000 0.859 11 D CB 1.245 42.059 40.800 0.023 0.000 1.067 11 D HN 0.039 nan 8.370 nan 0.000 0.484 12 K N 1.790 122.203 120.400 0.021 0.000 2.147 12 K HA -0.144 4.177 4.320 0.001 0.000 0.205 12 K C 1.917 178.529 176.600 0.020 0.000 1.049 12 K CA 1.829 58.126 56.287 0.016 0.000 0.936 12 K CB -1.023 31.484 32.500 0.012 0.000 0.722 12 K HN 0.578 nan 8.250 nan 0.000 0.446 13 S N 0.354 116.069 115.700 0.024 0.000 2.481 13 S HA -0.094 4.377 4.470 0.001 0.000 0.231 13 S C 1.934 176.565 174.600 0.051 0.000 0.996 13 S CA 1.427 59.645 58.200 0.029 0.000 0.942 13 S CB -0.144 63.070 63.200 0.023 0.000 0.768 13 S HN 0.840 nan 8.310 nan 0.000 0.520 14 S N -0.406 115.337 115.700 0.071 0.000 2.733 14 S HA 0.610 5.080 4.470 0.001 0.000 0.247 14 S C 1.570 176.255 174.600 0.141 0.000 1.043 14 S CA 0.096 58.383 58.200 0.146 0.000 1.066 14 S CB 0.100 63.406 63.200 0.177 0.000 1.045 14 S HN 0.551 nan 8.310 nan 0.000 0.586 15 A N 2.597 125.456 122.820 0.064 0.000 2.015 15 A HA 0.049 4.370 4.320 0.001 0.000 0.219 15 A C 2.113 179.685 177.584 -0.020 0.000 1.163 15 A CA 1.474 53.523 52.037 0.019 0.000 0.646 15 A CB -0.531 18.460 19.000 -0.014 0.000 0.806 15 A HN 0.546 nan 8.150 nan 0.000 0.448 16 K N -0.784 119.605 120.400 -0.018 0.000 2.025 16 K HA -0.114 4.206 4.320 0.001 0.000 0.207 16 K C 1.769 178.315 176.600 -0.090 0.000 1.049 16 K CA 1.844 58.107 56.287 -0.041 0.000 0.933 16 K CB -0.265 32.215 32.500 -0.033 0.000 0.714 16 K HN 0.377 nan 8.250 nan 0.000 0.438 17 T N -0.335 114.113 114.554 -0.176 0.000 3.014 17 T HA -0.034 4.317 4.350 0.001 0.000 0.263 17 T C -0.201 174.109 174.700 -0.649 0.000 1.078 17 T CA 0.824 62.648 62.100 -0.459 0.000 1.135 17 T CB -0.025 68.444 68.868 -0.666 0.000 0.895 17 T HN 0.187 nan 8.240 nan 0.000 0.480 18 Y N 0.466 120.780 120.300 0.024 0.000 2.511 18 Y HA 0.334 4.885 4.550 0.001 0.000 0.356 18 Y C -2.169 173.709 175.900 -0.037 0.000 1.002 18 Y CA -3.052 55.063 58.100 0.025 0.000 1.127 18 Y CB 0.927 39.408 38.460 0.035 0.000 1.137 18 Y HN 0.054 nan 8.280 nan 0.000 0.652 19 P HA -0.107 nan 4.420 nan 0.000 0.220 19 P C -0.626 176.227 177.300 -0.746 0.000 1.148 19 P CA 1.650 64.508 63.100 -0.404 0.000 0.803 19 P CB 0.343 31.769 31.700 -0.457 0.000 0.782 20 Y N -1.385 118.899 120.300 -0.027 0.000 2.615 20 Y HA 0.537 5.087 4.550 0.001 0.000 0.341 20 Y C -0.113 175.819 175.900 0.054 0.000 1.089 20 Y CA -1.479 56.551 58.100 -0.117 0.000 1.049 20 Y CB 1.219 39.478 38.460 -0.334 0.000 1.296 20 Y HN -0.246 nan 8.280 nan 0.000 0.470 21 F N -0.803 119.255 119.950 0.180 0.000 2.588 21 F HA 0.796 5.324 4.527 0.001 0.000 0.310 21 F C -1.736 174.159 175.800 0.159 0.000 1.082 21 F CA -1.457 56.614 58.000 0.118 0.000 0.929 21 F CB 1.011 40.052 39.000 0.069 0.000 1.254 21 F HN 0.333 nan 8.300 nan 0.000 0.455 22 V N 2.326 122.405 119.914 0.274 0.000 2.398 22 V HA 0.368 4.489 4.120 0.001 0.000 0.286 22 V C -0.833 175.428 176.094 0.277 0.000 1.026 22 V CA -0.331 62.096 62.300 0.211 0.000 0.868 22 V CB 1.256 33.161 31.823 0.138 0.000 0.982 22 V HN 0.901 nan 8.190 nan 0.000 0.443 23 D N 4.394 124.969 120.400 0.291 0.000 2.401 23 D HA 0.099 4.740 4.640 0.001 0.000 0.254 23 D C 0.708 177.012 176.300 0.007 0.000 1.192 23 D CA 0.490 54.594 54.000 0.174 0.000 0.885 23 D CB 1.660 42.587 40.800 0.211 0.000 1.147 23 D HN 0.564 nan 8.370 nan 0.000 0.478 24 V N 1.505 121.402 119.914 -0.029 0.000 3.427 24 V HA 0.261 4.381 4.120 0.001 0.000 0.305 24 V C 0.546 176.531 176.094 -0.181 0.000 1.412 24 V CA -0.498 61.725 62.300 -0.129 0.000 1.086 24 V CB -0.590 31.257 31.823 0.040 0.000 0.964 24 V HN 0.480 nan 8.190 nan 0.000 0.439 25 Q N 1.472 121.186 119.800 -0.144 0.000 2.259 25 Q HA 0.424 4.764 4.340 0.001 0.000 0.249 25 Q C 0.426 176.338 176.000 -0.147 0.000 0.914 25 Q CA -0.040 55.696 55.803 -0.111 0.000 0.904 25 Q CB 1.389 30.086 28.738 -0.068 0.000 1.213 25 Q HN 0.620 nan 8.270 nan 0.000 0.428 26 S N 2.600 118.238 115.700 -0.103 0.000 2.552 26 S HA -0.044 4.426 4.470 0.001 0.000 0.289 26 S C 0.315 174.875 174.600 -0.066 0.000 1.304 26 S CA -0.340 57.809 58.200 -0.086 0.000 1.063 26 S CB 0.395 63.570 63.200 -0.041 0.000 0.848 26 S HN 0.709 nan 8.310 nan 0.000 0.499 27 D N 3.587 123.952 120.400 -0.058 0.000 2.264 27 D HA -0.059 4.581 4.640 0.001 0.000 0.208 27 D C 1.574 177.863 176.300 -0.018 0.000 0.966 27 D CA 0.611 54.592 54.000 -0.032 0.000 0.864 27 D CB -0.099 40.690 40.800 -0.018 0.000 0.933 27 D HN 0.408 nan 8.370 nan 0.000 0.499 28 L N 0.023 121.237 121.223 -0.016 0.000 2.353 28 L HA -0.060 4.280 4.340 0.001 0.000 0.220 28 L C 1.844 178.707 176.870 -0.012 0.000 1.133 28 L CA 1.001 55.835 54.840 -0.009 0.000 0.798 28 L CB -0.305 41.750 42.059 -0.005 0.000 0.922 28 L HN 0.070 nan 8.230 nan 0.000 0.445 29 L N -0.384 120.828 121.223 -0.018 0.000 2.741 29 L HA 0.068 4.408 4.340 0.001 0.000 0.237 29 L C 1.264 178.122 176.870 -0.020 0.000 1.178 29 L CA -0.183 54.645 54.840 -0.019 0.000 0.973 29 L CB -0.172 41.873 42.059 -0.024 0.000 1.255 29 L HN 0.244 nan 8.230 nan 0.000 0.498 30 D N -0.481 119.908 120.400 -0.017 0.000 2.384 30 D HA -0.214 4.426 4.640 0.001 0.000 0.222 30 D C 1.414 177.706 176.300 -0.014 0.000 0.976 30 D CA 0.654 54.645 54.000 -0.015 0.000 0.915 30 D CB -0.410 40.385 40.800 -0.008 0.000 0.896 30 D HN 0.396 nan 8.370 nan 0.000 0.523 31 N N 0.992 119.684 118.700 -0.013 0.000 2.453 31 N HA -0.119 4.621 4.740 0.001 0.000 0.183 31 N C 0.763 176.263 175.510 -0.016 0.000 1.041 31 N CA 0.187 53.229 53.050 -0.012 0.000 0.900 31 N CB -0.229 38.252 38.487 -0.010 0.000 0.961 31 N HN 0.285 nan 8.380 nan 0.000 0.443 32 L N 2.017 123.228 121.223 -0.020 0.000 2.452 32 L HA 0.050 4.390 4.340 0.001 0.000 0.267 32 L C 1.505 178.358 176.870 -0.029 0.000 1.188 32 L CA -0.411 54.414 54.840 -0.025 0.000 0.821 32 L CB 0.365 42.406 42.059 -0.029 0.000 1.102 32 L HN 0.206 nan 8.230 nan 0.000 0.470 33 N N -0.141 118.540 118.700 -0.031 0.000 2.322 33 N HA -0.009 4.732 4.740 0.001 0.000 0.194 33 N C -0.008 175.474 175.510 -0.046 0.000 1.126 33 N CA -0.075 52.954 53.050 -0.035 0.000 0.845 33 N CB 0.126 38.594 38.487 -0.032 0.000 0.976 33 N HN 0.738 nan 8.380 nan 0.000 0.475 34 T N -2.364 112.160 114.554 -0.050 0.000 2.901 34 T HA 0.631 4.981 4.350 0.001 0.000 0.293 34 T C -0.611 174.050 174.700 -0.064 0.000 1.084 34 T CA -0.993 61.068 62.100 -0.064 0.000 1.008 34 T CB 2.649 71.480 68.868 -0.063 0.000 1.170 34 T HN -0.104 nan 8.240 nan 0.000 0.509 35 R N 0.743 121.196 120.500 -0.079 0.000 2.628 35 R HA 0.485 4.826 4.340 0.001 0.000 0.288 35 R C -1.381 174.875 176.300 -0.073 0.000 0.980 35 R CA -0.937 55.122 56.100 -0.069 0.000 0.891 35 R CB 2.008 32.267 30.300 -0.068 0.000 1.188 35 R HN 0.695 nan 8.270 nan 0.000 0.450 36 L N 3.948 125.139 121.223 -0.053 0.000 2.361 36 L HA 0.313 4.653 4.340 0.001 0.000 0.278 36 L C -0.255 176.603 176.870 -0.019 0.000 1.113 36 L CA -0.072 54.741 54.840 -0.046 0.000 0.849 36 L CB 0.892 42.929 42.059 -0.035 0.000 1.155 36 L HN 0.473 nan 8.230 nan 0.000 0.452 37 V N 3.345 123.244 119.914 -0.025 0.000 3.102 37 V HA 0.662 4.783 4.120 0.001 0.000 0.312 37 V C -0.442 175.678 176.094 0.043 0.000 1.135 37 V CA -0.861 61.469 62.300 0.050 0.000 1.022 37 V CB 2.076 33.943 31.823 0.073 0.000 1.056 37 V HN 0.606 nan 8.190 nan 0.000 0.436 38 I N 3.036 123.674 120.570 0.114 0.000 2.436 38 I HA 0.539 4.709 4.170 0.001 0.000 0.289 38 I C -2.576 173.624 176.117 0.138 0.000 1.010 38 I CA -2.127 59.226 61.300 0.088 0.000 1.098 38 I CB 2.728 40.779 38.000 0.085 0.000 1.266 38 I HN 0.525 nan 8.210 nan 0.000 0.434 39 P HA 0.313 nan 4.420 nan 0.000 0.277 39 P C -0.998 176.411 177.300 0.182 0.000 1.240 39 P CA -0.328 62.871 63.100 0.165 0.000 0.798 39 P CB 0.942 32.677 31.700 0.057 0.000 0.979 40 L N 1.117 122.452 121.223 0.188 0.000 2.325 40 L HA 0.577 4.917 4.340 0.001 0.000 0.278 40 L C 0.669 177.679 176.870 0.233 0.000 1.023 40 L CA -0.363 54.556 54.840 0.133 0.000 0.811 40 L CB 1.958 43.955 42.059 -0.103 0.000 1.249 40 L HN 0.346 nan 8.230 nan 0.000 0.431 41 T N 2.881 117.597 114.554 0.270 0.000 2.876 41 T HA 0.510 4.860 4.350 0.001 0.000 0.289 41 T C -2.667 172.230 174.700 0.328 0.000 1.014 41 T CA -1.764 60.467 62.100 0.217 0.000 0.986 41 T CB 2.104 71.008 68.868 0.059 0.000 1.021 41 T HN 0.200 nan 8.240 nan 0.000 0.458 42 P HA 0.210 nan 4.420 nan 0.000 0.266 42 P C 1.053 178.347 177.300 -0.010 0.000 1.195 42 P CA 0.008 63.144 63.100 0.060 0.000 0.768 42 P CB 0.376 32.074 31.700 -0.004 0.000 0.838 43 I N 0.277 120.800 120.570 -0.079 0.000 2.335 43 I HA -0.197 3.974 4.170 0.001 0.000 0.251 43 I C 0.826 176.925 176.117 -0.029 0.000 1.129 43 I CA 1.836 63.113 61.300 -0.038 0.000 1.402 43 I CB 0.010 37.985 38.000 -0.041 0.000 1.069 43 I HN 0.448 nan 8.210 nan 0.000 0.424 52 S N -0.657 115.100 115.700 0.095 0.000 2.370 52 S HA -0.233 4.237 4.470 0.001 0.000 0.226 52 S C 1.524 176.193 174.600 0.114 0.000 1.033 52 S CA 1.587 59.838 58.200 0.085 0.000 1.011 52 S CB -0.532 62.703 63.200 0.059 0.000 0.852 52 S HN 0.731 nan 8.310 nan 0.000 0.457 53 H N 0.366 119.415 119.070 -0.034 0.000 2.389 53 H HA 0.023 4.579 4.556 0.001 0.000 0.299 53 H C 2.153 177.516 175.328 0.058 0.000 1.081 53 H CA 1.253 57.236 56.048 -0.110 0.000 1.345 53 H CB -0.081 29.422 29.762 -0.431 0.000 1.393 53 H HN 0.279 nan 8.280 nan 0.000 0.520 54 L N 0.303 121.647 121.223 0.201 0.000 2.179 54 L HA 0.032 4.373 4.340 0.001 0.000 0.208 54 L C 0.487 177.426 176.870 0.115 0.000 1.096 54 L CA 1.008 55.997 54.840 0.247 0.000 0.779 54 L CB 0.191 42.438 42.059 0.312 0.000 0.922 54 L HN 0.234 nan 8.230 nan 0.000 0.443 55 C N 1.532 120.893 119.300 0.100 0.000 2.816 55 C HA 0.453 4.913 4.460 0.001 0.000 0.255 55 C C -2.316 172.705 174.990 0.052 0.000 1.141 55 C CA -1.544 57.517 59.018 0.072 0.000 1.554 55 C CB -0.046 27.740 27.740 0.077 0.000 1.778 55 C HN 0.233 nan 8.230 nan 0.000 0.429 56 P HA 0.209 nan 4.420 nan 0.000 0.272 56 P C 0.114 177.401 177.300 -0.021 0.000 1.223 56 P CA 0.398 63.514 63.100 0.027 0.000 0.784 56 P CB 0.519 32.241 31.700 0.036 0.000 0.923 57 T N 3.211 117.743 114.554 -0.038 0.000 2.832 57 T HA 0.359 4.709 4.350 0.001 0.000 0.296 57 T C 0.168 174.718 174.700 -0.251 0.000 0.968 57 T CA 0.107 62.118 62.100 -0.149 0.000 1.107 57 T CB -0.067 68.706 68.868 -0.157 0.000 0.916 57 T HN 0.152 nan 8.240 nan 0.000 0.517 58 I N 4.742 125.108 120.570 -0.339 0.000 2.420 58 I HA 0.213 4.384 4.170 0.001 0.000 0.282 58 I C -0.235 175.739 176.117 -0.238 0.000 1.019 58 I CA -0.678 60.383 61.300 -0.399 0.000 1.130 58 I CB 1.095 38.850 38.000 -0.409 0.000 1.262 58 I HN 0.610 nan 8.210 nan 0.000 0.454 59 H N 7.595 126.727 119.070 0.105 0.000 2.641 59 H HA 0.570 5.126 4.556 0.001 0.000 0.295 59 H C 0.116 175.541 175.328 0.161 0.000 1.070 59 H CA -0.142 55.973 56.048 0.112 0.000 1.257 59 H CB 1.721 31.542 29.762 0.098 0.000 1.393 59 H HN 0.559 nan 8.280 nan 0.000 0.464 60 I N -1.817 118.894 120.570 0.235 0.000 3.457 60 I HA 0.324 4.495 4.170 0.001 0.000 0.307 60 I C 0.927 177.123 176.117 0.131 0.000 1.138 60 I CA -0.981 60.426 61.300 0.179 0.000 0.974 60 I CB 1.637 39.704 38.000 0.112 0.000 1.324 60 I HN 0.100 nan 8.210 nan 0.000 0.485 61 D N 0.610 121.058 120.400 0.080 0.000 2.178 61 D HA -0.167 4.473 4.640 0.001 0.000 0.201 61 D C 1.600 177.946 176.300 0.076 0.000 0.980 61 D CA 1.687 55.721 54.000 0.057 0.000 0.842 61 D CB 0.272 41.088 40.800 0.027 0.000 0.948 61 D HN 0.600 nan 8.370 nan 0.000 0.472 62 E N -0.726 119.528 120.200 0.090 0.000 2.274 62 E HA 0.265 4.616 4.350 0.001 0.000 0.194 62 E C 0.965 177.761 176.600 0.327 0.000 0.996 62 E CA 0.720 57.220 56.400 0.166 0.000 0.840 62 E CB 0.371 30.036 29.700 -0.059 0.000 0.772 62 E HN 0.322 nan 8.360 nan 0.000 0.491 63 G N -0.706 108.242 108.800 0.246 0.000 2.339 63 G HA2 0.017 3.977 3.960 0.001 0.000 0.275 63 G HA3 0.017 3.977 3.960 0.001 0.000 0.275 63 G C -1.860 172.834 174.900 -0.344 0.000 1.323 63 G CA -0.835 44.196 45.100 -0.115 0.000 0.927 63 G HN -0.056 nan 8.290 nan 0.000 0.486 64 D N 0.434 120.398 120.400 -0.726 0.000 2.425 64 D HA 0.679 5.319 4.640 0.001 0.000 0.240 64 D C -0.962 174.914 176.300 -0.706 0.000 1.080 64 D CA 0.205 53.958 54.000 -0.412 0.000 0.836 64 D CB 1.553 42.331 40.800 -0.036 0.000 1.125 64 D HN 0.192 nan 8.370 nan 0.000 0.525 65 F N 0.570 120.477 119.950 -0.071 0.000 2.640 65 F HA 0.555 5.082 4.527 0.001 0.000 0.324 65 F C 0.184 175.925 175.800 -0.098 0.000 1.077 65 F CA -1.048 56.920 58.000 -0.053 0.000 0.965 65 F CB 1.660 40.647 39.000 -0.022 0.000 1.351 65 F HN 0.039 nan 8.300 nan 0.000 0.487 66 I N 1.991 122.663 120.570 0.170 0.000 2.433 66 I HA 0.351 4.522 4.170 0.001 0.000 0.292 66 I C -0.709 175.466 176.117 0.097 0.000 1.001 66 I CA -0.603 60.744 61.300 0.080 0.000 1.119 66 I CB 1.735 39.774 38.000 0.066 0.000 1.289 66 I HN 0.387 nan 8.210 nan 0.000 0.438 67 M N 7.027 126.652 119.600 0.043 0.000 2.143 67 M HA 0.278 4.758 4.480 0.001 0.000 0.348 67 M C -0.479 175.863 176.300 0.070 0.000 1.375 67 M CA -0.204 55.124 55.300 0.047 0.000 1.124 67 M CB 0.451 33.054 32.600 0.006 0.000 1.669 67 M HN 0.372 nan 8.290 nan 0.000 0.469 68 L N 4.487 125.767 121.223 0.095 0.000 2.422 68 L HA 0.129 4.469 4.340 0.001 0.000 0.256 68 L C 1.275 178.181 176.870 0.060 0.000 1.202 68 L CA -0.259 54.636 54.840 0.092 0.000 1.119 68 L CB -0.384 41.757 42.059 0.137 0.000 1.383 68 L HN 0.789 nan 8.230 nan 0.000 0.411 69 T N -0.370 114.216 114.554 0.052 0.000 2.720 69 T HA -0.213 4.138 4.350 0.001 0.000 0.268 69 T C 1.957 176.667 174.700 0.016 0.000 1.037 69 T CA 1.638 63.761 62.100 0.038 0.000 1.144 69 T CB -0.063 68.830 68.868 0.042 0.000 0.864 69 T HN 0.642 nan 8.240 nan 0.000 0.444 70 Q N 1.380 121.188 119.800 0.012 0.000 2.291 70 Q HA -0.111 4.229 4.340 0.001 0.000 0.205 70 Q C 1.232 177.222 176.000 -0.016 0.000 0.970 70 Q CA 1.273 57.070 55.803 -0.010 0.000 0.876 70 Q CB -0.404 28.329 28.738 -0.009 0.000 0.935 70 Q HN 0.562 nan 8.270 nan 0.000 0.455 71 Q N 1.018 120.811 119.800 -0.011 0.000 2.222 71 Q HA 0.264 4.604 4.340 0.001 0.000 0.206 71 Q C 0.418 176.380 176.000 -0.063 0.000 0.877 71 Q CA -0.419 55.357 55.803 -0.045 0.000 0.958 71 Q CB 0.113 28.817 28.738 -0.057 0.000 1.075 71 Q HN 0.477 nan 8.270 nan 0.000 0.483 72 M N 0.482 120.060 119.600 -0.037 0.000 2.245 72 M HA 0.036 4.516 4.480 0.001 0.000 0.335 72 M C -0.431 175.829 176.300 -0.066 0.000 1.155 72 M CA 1.074 56.351 55.300 -0.038 0.000 1.055 72 M CB 0.707 33.297 32.600 -0.016 0.000 1.670 72 M HN -0.066 nan 8.290 nan 0.000 0.447 73 T N 2.561 117.066 114.554 -0.082 0.000 2.840 73 T HA 0.352 4.702 4.350 0.001 0.000 0.317 73 T C -1.448 173.184 174.700 -0.114 0.000 1.401 73 T CA -0.584 61.453 62.100 -0.105 0.000 1.028 73 T CB 1.850 70.633 68.868 -0.140 0.000 1.317 73 T HN 0.873 nan 8.240 nan 0.000 0.495 74 S N 1.789 117.424 115.700 -0.108 0.000 2.499 74 S HA 0.732 5.202 4.470 0.001 0.000 0.279 74 S C -0.238 174.278 174.600 -0.140 0.000 1.219 74 S CA -0.303 57.833 58.200 -0.108 0.000 1.062 74 S CB 0.027 63.179 63.200 -0.081 0.000 0.978 74 S HN 1.016 nan 8.310 nan 0.000 0.489 75 V N 2.553 122.370 119.914 -0.162 0.000 2.962 75 V HA 0.788 4.908 4.120 0.001 0.000 0.313 75 V C -3.044 172.961 176.094 -0.148 0.000 1.099 75 V CA -2.910 59.274 62.300 -0.194 0.000 0.971 75 V CB 1.248 32.874 31.823 -0.328 0.000 1.028 75 V HN 0.649 nan 8.190 nan 0.000 0.430 76 P HA 0.140 nan 4.420 nan 0.000 0.268 76 P C 0.789 178.029 177.300 -0.100 0.000 1.204 76 P CA 0.163 63.206 63.100 -0.096 0.000 0.768 76 P CB 1.236 32.888 31.700 -0.081 0.000 0.842 77 V N 3.080 122.946 119.914 -0.080 0.000 2.720 77 V HA -0.280 3.840 4.120 0.001 0.000 0.256 77 V C 2.351 178.400 176.094 -0.074 0.000 1.082 77 V CA 2.834 65.085 62.300 -0.082 0.000 1.101 77 V CB -1.375 30.412 31.823 -0.060 0.000 0.693 77 V HN 0.627 nan 8.190 nan 0.000 0.479 78 K N 1.031 121.398 120.400 -0.055 0.000 2.211 78 K HA -0.029 4.291 4.320 0.001 0.000 0.203 78 K C 1.824 178.409 176.600 -0.026 0.000 1.050 78 K CA 1.603 57.870 56.287 -0.035 0.000 0.945 78 K CB -0.810 31.674 32.500 -0.026 0.000 0.732 78 K HN 0.799 nan 8.250 nan 0.000 0.451 79 I N -1.329 119.216 120.570 -0.041 0.000 3.444 79 I HA 0.126 4.296 4.170 0.001 0.000 0.287 79 I C 0.467 176.634 176.117 0.083 0.000 1.302 79 I CA 0.686 61.989 61.300 0.006 0.000 1.368 79 I CB -0.676 37.299 38.000 -0.042 0.000 1.048 79 I HN 0.145 nan 8.210 nan 0.000 0.487 80 L N 2.773 123.967 121.223 -0.049 0.000 2.648 80 L HA 0.206 4.547 4.340 0.001 0.000 0.238 80 L C 1.436 178.256 176.870 -0.083 0.000 1.316 80 L CA -0.079 54.585 54.840 -0.294 0.000 1.241 80 L CB -0.300 41.279 42.059 -0.799 0.000 1.499 80 L HN 0.258 nan 8.230 nan 0.000 0.411 81 S N -1.770 113.984 115.700 0.089 0.000 2.503 81 S HA 0.072 4.543 4.470 0.001 0.000 0.215 81 S C 0.854 175.557 174.600 0.171 0.000 1.003 81 S CA 0.462 58.733 58.200 0.119 0.000 0.910 81 S CB 0.150 63.397 63.200 0.079 0.000 0.790 81 S HN 0.521 nan 8.310 nan 0.000 0.514 82 E N 2.542 122.881 120.200 0.232 0.000 2.795 82 E HA 0.554 4.904 4.350 0.001 0.000 0.226 82 E C -3.246 173.420 176.600 0.111 0.000 1.088 82 E CA -2.520 53.971 56.400 0.153 0.000 0.812 82 E CB 0.328 30.089 29.700 0.102 0.000 1.328 82 E HN 0.468 nan 8.360 nan 0.000 0.410 83 P HA 0.220 nan 4.420 nan 0.000 0.275 83 P C 0.789 177.957 177.300 -0.219 0.000 1.227 83 P CA 0.048 62.920 63.100 -0.380 0.000 0.781 83 P CB 1.836 33.298 31.700 -0.397 0.000 0.906 84 V N -1.239 118.516 119.914 -0.266 0.000 3.426 84 V HA 0.437 4.557 4.120 0.001 0.000 0.271 84 V C 0.236 176.216 176.094 -0.189 0.000 1.530 84 V CA 0.189 62.386 62.300 -0.171 0.000 1.021 84 V CB -0.016 31.729 31.823 -0.129 0.000 0.824 84 V HN 0.503 nan 8.190 nan 0.000 0.432 85 N N 0.268 118.823 118.700 -0.241 0.000 3.179 85 N HA 0.373 5.114 4.740 0.001 0.000 0.250 85 N C -2.211 173.199 175.510 -0.167 0.000 1.507 85 N CA -0.089 52.853 53.050 -0.181 0.000 0.883 85 N CB 2.113 40.479 38.487 -0.202 0.000 1.435 85 N HN 0.337 nan 8.380 nan 0.000 0.532 86 E N 1.393 121.546 120.200 -0.078 0.000 2.304 86 E HA 0.286 4.637 4.350 0.001 0.000 0.277 86 E C -1.185 175.453 176.600 0.064 0.000 0.898 86 E CA -0.264 56.126 56.400 -0.016 0.000 0.764 86 E CB 0.894 30.589 29.700 -0.008 0.000 1.216 86 E HN 0.631 nan 8.360 nan 0.000 0.419 87 L N 3.615 124.917 121.223 0.133 0.000 3.062 87 L HA 0.136 4.476 4.340 0.001 0.000 0.255 87 L C 1.602 178.555 176.870 0.138 0.000 1.274 87 L CA 0.190 55.167 54.840 0.227 0.000 1.047 87 L CB 0.101 42.260 42.059 0.167 0.000 1.402 87 L HN 0.526 nan 8.230 nan 0.000 0.550 88 S N -1.651 114.079 115.700 0.050 0.000 2.442 88 S HA -0.181 4.290 4.470 0.001 0.000 0.236 88 S C 1.997 176.472 174.600 -0.209 0.000 1.007 88 S CA 1.469 59.590 58.200 -0.131 0.000 0.965 88 S CB -0.609 62.609 63.200 0.029 0.000 0.773 88 S HN 0.592 nan 8.310 nan 0.000 0.504 89 T N -1.834 112.617 114.554 -0.172 0.000 3.113 89 T HA 0.138 4.488 4.350 0.001 0.000 0.263 89 T C 0.797 175.220 174.700 -0.461 0.000 1.143 89 T CA 0.254 62.164 62.100 -0.317 0.000 1.090 89 T CB -0.771 67.867 68.868 -0.382 0.000 0.922 89 T HN 0.423 nan 8.240 nan 0.000 0.521 90 F N 0.578 120.411 119.950 -0.195 0.000 2.641 90 F HA 0.497 5.024 4.527 0.001 0.000 0.302 90 F C 2.205 177.831 175.800 -0.289 0.000 1.098 90 F CA -1.079 56.813 58.000 -0.181 0.000 1.318 90 F CB -0.156 38.770 39.000 -0.123 0.000 1.035 90 F HN 0.038 nan 8.300 nan 0.000 0.551 91 R N 0.927 121.217 120.500 -0.350 0.000 2.096 91 R HA -0.212 4.129 4.340 0.001 0.000 0.240 91 R C 1.906 178.100 176.300 -0.176 0.000 1.139 91 R CA 2.094 57.865 56.100 -0.548 0.000 0.952 91 R CB -0.208 29.763 30.300 -0.549 0.000 0.854 91 R HN 0.184 nan 8.270 nan 0.000 0.436 92 N N 0.666 119.306 118.700 -0.100 0.000 2.069 92 N HA -0.183 4.558 4.740 0.001 0.000 0.191 92 N C 1.593 177.115 175.510 0.020 0.000 1.031 92 N CA 1.766 54.802 53.050 -0.023 0.000 0.852 92 N CB -0.341 38.133 38.487 -0.023 0.000 1.018 92 N HN 0.324 nan 8.380 nan 0.000 0.423 93 E N 0.606 120.830 120.200 0.040 0.000 2.106 93 E HA 0.011 4.361 4.350 0.001 0.000 0.192 93 E C 2.119 178.758 176.600 0.065 0.000 0.984 93 E CA 0.414 56.860 56.400 0.076 0.000 0.806 93 E CB -0.219 29.564 29.700 0.138 0.000 0.750 93 E HN 0.399 nan 8.360 nan 0.000 0.458 94 I N 0.386 120.994 120.570 0.064 0.000 2.179 94 I HA -0.234 3.936 4.170 0.001 0.000 0.242 94 I C 1.822 178.001 176.117 0.105 0.000 1.088 94 I CA 0.681 62.038 61.300 0.093 0.000 1.357 94 I CB -0.232 37.855 38.000 0.145 0.000 1.051 94 I HN 0.121 nan 8.210 nan 0.000 0.409 95 I N 1.173 121.807 120.570 0.106 0.000 2.226 95 I HA -0.257 3.913 4.170 0.001 0.000 0.245 95 I C 2.906 179.066 176.117 0.071 0.000 1.100 95 I CA 1.655 63.019 61.300 0.106 0.000 1.374 95 I CB -1.696 36.370 38.000 0.109 0.000 1.057 95 I HN 0.182 nan 8.210 nan 0.000 0.413 96 A N 1.103 123.957 122.820 0.056 0.000 1.917 96 A HA -0.208 4.112 4.320 0.001 0.000 0.219 96 A C 2.589 180.136 177.584 -0.062 0.000 1.182 96 A CA 2.466 54.523 52.037 0.034 0.000 0.633 96 A CB -0.860 18.184 19.000 0.074 0.000 0.819 96 A HN 0.439 nan 8.150 nan 0.000 0.448 97 A N -0.225 122.564 122.820 -0.051 0.000 1.873 97 A HA -0.056 4.265 4.320 0.001 0.000 0.215 97 A C 2.132 179.734 177.584 0.030 0.000 1.186 97 A CA 1.496 53.507 52.037 -0.044 0.000 0.616 97 A CB -0.615 18.391 19.000 0.010 0.000 0.823 97 A HN 0.507 nan 8.150 nan 0.000 0.442 98 I N -0.062 120.533 120.570 0.042 0.000 2.226 98 I HA -0.246 3.925 4.170 0.001 0.000 0.245 98 I C 1.815 177.958 176.117 0.043 0.000 1.100 98 I CA 1.480 62.804 61.300 0.041 0.000 1.374 98 I CB -0.485 37.547 38.000 0.054 0.000 1.057 98 I HN 0.232 nan 8.210 nan 0.000 0.413 99 D N 0.542 120.980 120.400 0.063 0.000 2.144 99 D HA -0.201 4.440 4.640 0.001 0.000 0.199 99 D C 1.899 178.279 176.300 0.133 0.000 0.984 99 D CA 1.199 55.249 54.000 0.084 0.000 0.834 99 D CB -0.280 40.578 40.800 0.096 0.000 0.955 99 D HN 0.227 nan 8.370 nan 0.000 0.465 100 F N 1.308 121.214 119.950 -0.073 0.000 2.113 100 F HA -0.101 4.427 4.527 0.000 0.000 0.297 100 F C 2.056 177.840 175.800 -0.027 0.000 1.103 100 F CA 0.618 58.582 58.000 -0.061 0.000 1.248 100 F CB -0.693 38.148 39.000 -0.264 0.000 0.999 100 F HN -0.089 nan 8.300 nan 0.000 0.475 101 L N -0.082 121.062 121.223 -0.131 0.000 2.083 101 L HA -0.180 4.160 4.340 0.001 0.000 0.209 101 L C 1.893 178.671 176.870 -0.154 0.000 1.083 101 L CA 1.679 56.382 54.840 -0.227 0.000 0.752 101 L CB -0.571 41.423 42.059 -0.107 0.000 0.899 101 L HN 0.126 nan 8.230 nan 0.000 0.433 102 I N -1.526 119.003 120.570 -0.068 0.000 3.039 102 I HA 0.020 4.191 4.170 0.001 0.000 0.270 102 I C 1.998 178.104 176.117 -0.018 0.000 1.150 102 I CA 1.459 62.736 61.300 -0.039 0.000 1.448 102 I CB -1.498 36.495 38.000 -0.011 0.000 1.197 102 I HN 0.406 nan 8.210 nan 0.000 0.450 103 T N -2.299 112.265 114.554 0.017 0.000 3.054 103 T HA 0.340 4.690 4.350 0.001 0.000 0.255 103 T C 1.492 176.234 174.700 0.071 0.000 1.035 103 T CA 0.457 62.582 62.100 0.041 0.000 0.941 103 T CB 0.422 69.323 68.868 0.056 0.000 1.026 103 T HN 0.417 nan 8.240 nan 0.000 0.533 104 G N 1.716 110.564 108.800 0.081 0.000 2.153 104 G HA2 -0.208 3.752 3.960 0.001 0.000 0.252 104 G HA3 -0.208 3.752 3.960 0.001 0.000 0.252 104 G C 0.129 175.244 174.900 0.358 0.000 0.994 104 G CA 0.193 45.395 45.100 0.169 0.000 0.698 104 G HN 0.530 nan 8.290 nan 0.000 0.521 105 I N 0.000 120.769 120.570 0.332 0.000 2.984 105 I HA 0.000 4.170 4.170 0.001 0.000 0.288 105 I CA 0.000 61.464 61.300 0.274 0.000 1.566 105 I CB 0.000 38.107 38.000 0.178 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494