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 2dvr_1_B DATA FIRST_RESID 7 DATA SEQUENCE GRVTNQLQYL HKVVXKALWK HQFAWPFRQP VDAVKLGLPD YHKIIKQPXD DATA SEQUENCE XGTIKRRLEN NYYWAASECX QDFNTXFTNC YIYNKPTDDI VLXAQTLEKI DATA SEQUENCE FLQKVASXPQ EE 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 7 G C 0.000 174.920 174.900 0.033 0.000 0.946 7 G CA 0.000 45.117 45.100 0.029 0.000 0.502 8 R N -0.882 119.641 120.500 0.038 0.000 2.369 8 R HA 0.369 4.709 4.340 0.001 0.000 0.210 8 R C 0.347 176.682 176.300 0.059 0.000 0.881 8 R CA 0.610 56.734 56.100 0.041 0.000 1.031 8 R CB 0.472 30.791 30.300 0.030 0.000 1.184 8 R HN 1.158 nan 8.270 nan 0.000 0.581 9 V N 2.087 122.045 119.914 0.074 0.000 3.478 9 V HA -0.216 3.905 4.120 0.001 0.000 0.490 9 V C 0.288 176.435 176.094 0.089 0.000 0.682 9 V CA 0.778 63.136 62.300 0.096 0.000 2.029 9 V CB -1.647 30.240 31.823 0.107 0.000 2.466 9 V HN 0.567 nan 8.190 nan 0.000 0.504 10 T N 1.747 116.359 114.554 0.096 0.000 2.898 10 T HA 0.305 4.655 4.350 0.001 0.000 0.301 10 T C 1.160 175.915 174.700 0.092 0.000 1.049 10 T CA 0.217 62.365 62.100 0.081 0.000 1.095 10 T CB 0.921 69.834 68.868 0.076 0.000 0.976 10 T HN 0.655 nan 8.240 nan 0.000 0.539 11 N N 1.395 120.140 118.700 0.074 0.000 2.182 11 N HA -0.173 4.567 4.740 0.001 0.000 0.192 11 N C 1.904 177.483 175.510 0.115 0.000 1.007 11 N CA 1.646 54.746 53.050 0.084 0.000 0.873 11 N CB -0.353 38.164 38.487 0.049 0.000 0.998 11 N HN 0.731 nan 8.380 nan 0.000 0.436 12 Q N -0.233 119.622 119.800 0.092 0.000 2.083 12 Q HA 0.069 4.410 4.340 0.001 0.000 0.198 12 Q C 2.099 178.202 176.000 0.171 0.000 0.969 12 Q CA 0.682 56.546 55.803 0.101 0.000 0.838 12 Q CB -0.038 28.731 28.738 0.052 0.000 0.900 12 Q HN 0.362 nan 8.270 nan 0.000 0.436 13 L N 0.427 121.743 121.223 0.155 0.000 2.217 13 L HA -0.172 4.169 4.340 0.001 0.000 0.211 13 L C 2.428 179.429 176.870 0.218 0.000 1.107 13 L CA 0.864 55.808 54.840 0.174 0.000 0.783 13 L CB -0.191 41.967 42.059 0.166 0.000 0.919 13 L HN 0.285 nan 8.230 nan 0.000 0.442 14 Q N -0.888 119.035 119.800 0.205 0.000 2.020 14 Q HA -0.266 4.075 4.340 0.001 0.000 0.202 14 Q C 2.148 178.274 176.000 0.210 0.000 0.982 14 Q CA 2.040 57.965 55.803 0.204 0.000 0.838 14 Q CB -0.255 28.578 28.738 0.158 0.000 0.899 14 Q HN 0.439 nan 8.270 nan 0.000 0.423 15 Y N 0.868 121.221 120.300 0.088 0.000 2.165 15 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 15 Y C 1.793 177.751 175.900 0.097 0.000 1.155 15 Y CA 1.408 59.548 58.100 0.067 0.000 1.164 15 Y CB -0.038 38.444 38.460 0.037 0.000 0.978 15 Y HN 0.064 nan 8.280 nan 0.000 0.513 16 L N -1.080 120.315 121.223 0.286 0.000 2.141 16 L HA -0.210 4.130 4.340 0.001 0.000 0.209 16 L C 2.345 179.371 176.870 0.261 0.000 1.094 16 L CA 1.351 56.346 54.840 0.258 0.000 0.763 16 L CB -0.556 41.678 42.059 0.292 0.000 0.908 16 L HN 0.290 nan 8.230 nan 0.000 0.437 17 H N 0.300 119.436 119.070 0.109 0.000 2.294 17 H HA -0.062 4.495 4.556 0.001 0.000 0.306 17 H C 2.103 177.445 175.328 0.023 0.000 1.065 17 H CA 1.565 57.665 56.048 0.086 0.000 1.343 17 H CB 0.291 30.104 29.762 0.084 0.000 1.396 17 H HN -0.073 nan 8.280 nan 0.000 0.506 18 K N -0.732 119.623 120.400 -0.075 0.000 2.228 18 K HA 0.062 4.382 4.320 0.001 0.000 0.202 18 K C 1.978 178.469 176.600 -0.182 0.000 1.051 18 K CA 0.737 56.911 56.287 -0.189 0.000 0.960 18 K CB 0.371 32.796 32.500 -0.124 0.000 0.743 18 K HN 0.129 nan 8.250 nan 0.000 0.458 19 V N -0.759 118.984 119.914 -0.285 0.000 2.735 19 V HA 0.079 4.200 4.120 0.001 0.000 0.234 19 V C 1.043 176.995 176.094 -0.236 0.000 1.121 19 V CA 0.071 62.140 62.300 -0.386 0.000 1.160 19 V CB 0.160 31.465 31.823 -0.864 0.000 0.908 19 V HN -0.139 nan 8.190 nan 0.000 0.495 23 A N 1.681 124.565 122.820 0.107 0.000 1.902 23 A HA 0.001 4.321 4.320 0.001 0.000 0.217 23 A C 1.968 179.670 177.584 0.197 0.000 1.181 23 A CA 1.805 53.914 52.037 0.121 0.000 0.623 23 A CB -0.707 18.334 19.000 0.068 0.000 0.818 23 A HN 0.255 nan 8.150 nan 0.000 0.443 24 L N -2.151 119.206 121.223 0.224 0.000 2.072 24 L HA -0.153 4.188 4.340 0.001 0.000 0.205 24 L C 2.623 179.685 176.870 0.319 0.000 1.079 24 L CA 1.123 56.115 54.840 0.253 0.000 0.752 24 L CB -0.658 41.561 42.059 0.266 0.000 0.906 24 L HN 0.755 nan 8.230 nan 0.000 0.436 25 W N 3.048 124.459 121.300 0.184 0.000 2.321 25 W HA -0.269 4.392 4.660 0.001 0.000 0.306 25 W C 2.080 178.703 176.519 0.172 0.000 1.217 25 W CA 2.188 59.638 57.345 0.174 0.000 1.257 25 W CB 0.095 29.645 29.460 0.149 0.000 1.145 25 W HN 0.267 nan 8.180 nan 0.000 0.509 26 K N -0.740 119.793 120.400 0.223 0.000 2.404 26 K HA -0.042 4.278 4.320 0.001 0.000 0.194 26 K C 0.867 177.518 176.600 0.084 0.000 1.023 26 K CA 0.064 56.417 56.287 0.110 0.000 1.094 26 K CB -0.590 31.998 32.500 0.147 0.000 0.841 26 K HN -0.060 nan 8.250 nan 0.000 0.523 27 H N 2.894 121.987 119.070 0.040 0.000 2.707 27 H HA -0.028 4.528 4.556 0.001 0.000 0.359 27 H C 0.805 176.159 175.328 0.043 0.000 1.113 27 H CA 0.689 56.748 56.048 0.018 0.000 1.422 27 H CB 1.417 31.196 29.762 0.028 0.000 1.443 27 H HN 0.405 nan 8.280 nan 0.000 0.591 28 Q N 2.940 122.634 119.800 -0.176 0.000 2.291 28 Q HA -0.096 4.245 4.340 0.001 0.000 0.205 28 Q C 0.442 176.753 176.000 0.517 0.000 0.970 28 Q CA 1.300 57.150 55.803 0.079 0.000 0.876 28 Q CB 0.005 28.666 28.738 -0.129 0.000 0.935 28 Q HN 0.396 nan 8.270 nan 0.000 0.455 29 F N 0.428 120.698 119.950 0.533 0.000 2.797 29 F HA 0.411 4.938 4.527 0.001 0.000 0.302 29 F C 1.943 177.835 175.800 0.153 0.000 1.130 29 F CA -0.524 57.657 58.000 0.302 0.000 1.387 29 F CB -0.336 38.805 39.000 0.235 0.000 1.107 29 F HN 0.225 nan 8.300 nan 0.000 0.577 30 A N 0.749 123.793 122.820 0.373 0.000 2.067 30 A HA -0.093 4.228 4.320 0.001 0.000 0.217 30 A C 2.073 179.722 177.584 0.109 0.000 1.156 30 A CA 0.719 52.897 52.037 0.235 0.000 0.683 30 A CB -1.128 17.939 19.000 0.111 0.000 0.808 30 A HN 0.588 nan 8.150 nan 0.000 0.455 31 W N 0.566 121.914 121.300 0.080 0.000 2.342 31 W HA -0.097 4.564 4.660 0.001 0.000 0.297 31 W C -1.592 174.869 176.519 -0.096 0.000 1.213 31 W CA 1.493 58.809 57.345 -0.049 0.000 1.251 31 W CB -2.341 27.091 29.460 -0.046 0.000 1.136 31 W HN 0.275 nan 8.180 nan 0.000 0.526 32 P HA -0.095 nan 4.420 nan 0.000 0.231 32 P C 0.780 177.602 177.300 -0.796 0.000 1.158 32 P CA 1.430 63.966 63.100 -0.941 0.000 0.763 32 P CB -0.635 30.206 31.700 -1.431 0.000 0.805 33 F N -2.144 117.672 119.950 -0.224 0.000 2.682 33 F HA 0.286 4.814 4.527 0.001 0.000 0.308 33 F C 2.057 177.802 175.800 -0.092 0.000 1.093 33 F CA -0.211 57.696 58.000 -0.156 0.000 1.244 33 F CB 0.071 38.989 39.000 -0.137 0.000 1.052 33 F HN -0.285 nan 8.300 nan 0.000 0.573 34 R N 0.534 121.047 120.500 0.022 0.000 2.236 34 R HA 0.021 4.361 4.340 0.001 0.000 0.208 34 R C 0.404 176.788 176.300 0.141 0.000 1.036 34 R CA 0.664 56.772 56.100 0.012 0.000 1.001 34 R CB 0.099 30.242 30.300 -0.261 0.000 0.896 34 R HN 0.255 nan 8.270 nan 0.000 0.464 35 Q N -0.071 119.762 119.800 0.055 0.000 2.456 35 Q HA 0.428 4.768 4.340 0.001 0.000 0.284 35 Q C -3.027 172.959 176.000 -0.023 0.000 1.061 35 Q CA -3.015 52.812 55.803 0.041 0.000 0.799 35 Q CB 0.980 29.741 28.738 0.038 0.000 1.445 35 Q HN -0.259 nan 8.270 nan 0.000 0.411 36 P HA 0.018 nan 4.420 nan 0.000 0.265 36 P C -0.285 176.945 177.300 -0.118 0.000 1.187 36 P CA -0.187 62.882 63.100 -0.052 0.000 0.766 36 P CB 0.359 32.045 31.700 -0.023 0.000 0.820 37 V N 3.375 123.162 119.914 -0.212 0.000 2.539 37 V HA -0.087 4.034 4.120 0.001 0.000 0.300 37 V C 0.887 176.801 176.094 -0.301 0.000 1.019 37 V CA 0.780 62.837 62.300 -0.406 0.000 1.160 37 V CB -0.322 30.959 31.823 -0.903 0.000 0.901 37 V HN 0.556 nan 8.190 nan 0.000 0.481 38 D N 4.490 124.748 120.400 -0.237 0.000 2.456 38 D HA 0.443 5.083 4.640 0.001 0.000 0.219 38 D C 0.835 177.040 176.300 -0.159 0.000 1.126 38 D CA 0.054 53.973 54.000 -0.135 0.000 0.890 38 D CB 1.524 42.276 40.800 -0.081 0.000 1.025 38 D HN 0.558 nan 8.370 nan 0.000 0.511 39 A N 3.260 125.999 122.820 -0.136 0.000 1.972 39 A HA -0.095 4.225 4.320 0.001 0.000 0.219 39 A C 2.114 179.672 177.584 -0.043 0.000 1.169 39 A CA 1.050 53.011 52.037 -0.128 0.000 0.635 39 A CB -0.167 18.823 19.000 -0.017 0.000 0.810 39 A HN 0.480 nan 8.150 nan 0.000 0.446 40 V N 0.273 120.178 119.914 -0.015 0.000 2.270 40 V HA -0.253 3.868 4.120 0.001 0.000 0.245 40 V C 2.505 178.588 176.094 -0.018 0.000 1.043 40 V CA 2.267 64.563 62.300 -0.007 0.000 1.014 40 V CB -0.690 31.131 31.823 -0.002 0.000 0.645 40 V HN 0.683 nan 8.190 nan 0.000 0.447 41 K N 0.106 120.488 120.400 -0.030 0.000 2.063 41 K HA -0.161 4.159 4.320 0.001 0.000 0.208 41 K C 1.874 178.456 176.600 -0.031 0.000 1.048 41 K CA 1.726 57.996 56.287 -0.029 0.000 0.928 41 K CB -0.206 32.274 32.500 -0.033 0.000 0.713 41 K HN 0.423 nan 8.250 nan 0.000 0.442 42 L N 0.089 121.280 121.223 -0.054 0.000 2.591 42 L HA 0.150 4.490 4.340 0.001 0.000 0.228 42 L C 0.778 177.636 176.870 -0.019 0.000 1.133 42 L CA 0.298 55.108 54.840 -0.049 0.000 0.880 42 L CB 0.051 42.050 42.059 -0.099 0.000 1.033 42 L HN 0.497 nan 8.230 nan 0.000 0.450 43 G N 1.334 110.128 108.800 -0.009 0.000 2.298 43 G HA2 -0.258 3.702 3.960 0.001 0.000 0.287 43 G HA3 -0.258 3.702 3.960 0.001 0.000 0.287 43 G C -0.308 174.615 174.900 0.037 0.000 1.075 43 G CA -0.190 44.918 45.100 0.015 0.000 0.960 43 G HN 0.148 nan 8.290 nan 0.000 0.502 44 L N 1.044 122.285 121.223 0.030 0.000 2.637 44 L HA 0.369 4.709 4.340 0.001 0.000 0.241 44 L C -0.522 176.401 176.870 0.088 0.000 1.398 44 L CA -1.723 53.161 54.840 0.072 0.000 0.895 44 L CB 1.331 43.373 42.059 -0.030 0.000 1.183 44 L HN 0.076 nan 8.230 nan 0.000 0.497 45 P HA -0.128 nan 4.420 nan 0.000 0.223 45 P C 0.539 177.906 177.300 0.113 0.000 1.151 45 P CA 0.980 64.135 63.100 0.092 0.000 0.787 45 P CB 0.291 32.033 31.700 0.070 0.000 0.788 46 D N -1.638 118.849 120.400 0.145 0.000 2.363 46 D HA -0.185 4.456 4.640 0.001 0.000 0.220 46 D C 1.923 178.307 176.300 0.141 0.000 0.994 46 D CA 0.168 54.265 54.000 0.162 0.000 0.890 46 D CB -1.336 39.586 40.800 0.204 0.000 0.906 46 D HN 0.164 nan 8.370 nan 0.000 0.530 47 Y N 1.508 121.738 120.300 -0.117 0.000 2.097 47 Y HA -0.267 4.284 4.550 0.001 0.000 0.282 47 Y C 2.128 177.784 175.900 -0.406 0.000 1.152 47 Y CA 1.973 59.761 58.100 -0.520 0.000 1.136 47 Y CB -0.246 37.730 38.460 -0.806 0.000 0.975 47 Y HN 0.098 nan 8.280 nan 0.000 0.498 48 H N 0.021 119.074 119.070 -0.029 0.000 2.529 48 H HA -0.030 4.526 4.556 0.001 0.000 0.277 48 H C 1.824 177.104 175.328 -0.079 0.000 0.999 48 H CA 1.065 57.073 56.048 -0.067 0.000 1.256 48 H CB 0.233 30.009 29.762 0.022 0.000 1.402 48 H HN 0.361 nan 8.280 nan 0.000 0.566 49 K N 0.585 121.006 120.400 0.034 0.000 2.097 49 K HA -0.059 4.261 4.320 0.001 0.000 0.205 49 K C 1.973 178.556 176.600 -0.027 0.000 1.050 49 K CA 0.673 56.970 56.287 0.018 0.000 0.938 49 K CB -0.064 32.459 32.500 0.039 0.000 0.718 49 K HN 0.206 nan 8.250 nan 0.000 0.442 50 I N 0.677 121.200 120.570 -0.079 0.000 2.628 50 I HA -0.037 4.133 4.170 0.001 0.000 0.255 50 I C 0.700 176.720 176.117 -0.162 0.000 1.119 50 I CA 0.314 61.570 61.300 -0.073 0.000 1.448 50 I CB 0.071 38.096 38.000 0.042 0.000 1.133 50 I HN -0.053 nan 8.210 nan 0.000 0.438 51 I N 1.964 122.314 120.570 -0.367 0.000 2.307 51 I HA 0.189 4.359 4.170 0.001 0.000 0.289 51 I C 0.890 176.891 176.117 -0.193 0.000 1.021 51 I CA -0.198 60.876 61.300 -0.377 0.000 1.224 51 I CB 1.079 38.586 38.000 -0.822 0.000 1.376 51 I HN 0.101 nan 8.210 nan 0.000 0.470 52 K N 3.917 124.264 120.400 -0.087 0.000 2.352 52 K HA 0.108 4.428 4.320 0.001 0.000 0.194 52 K C 0.638 177.235 176.600 -0.004 0.000 1.038 52 K CA 0.402 56.676 56.287 -0.022 0.000 1.023 52 K CB 0.559 33.048 32.500 -0.018 0.000 0.840 52 K HN 0.525 nan 8.250 nan 0.000 0.519 53 Q N 1.696 121.486 119.800 -0.018 0.000 2.907 53 Q HA 0.219 4.559 4.340 0.001 0.000 0.262 53 Q C -2.512 173.486 176.000 -0.003 0.000 0.997 53 Q CA -1.894 53.905 55.803 -0.008 0.000 0.797 53 Q CB 1.100 29.830 28.738 -0.014 0.000 1.228 53 Q HN -0.096 nan 8.270 nan 0.000 0.466 59 T N 2.172 116.690 114.554 -0.060 0.000 2.665 59 T HA -0.092 4.258 4.350 0.001 0.000 0.268 59 T C 2.359 176.940 174.700 -0.198 0.000 1.035 59 T CA 1.747 63.757 62.100 -0.150 0.000 1.151 59 T CB -0.244 68.529 68.868 -0.158 0.000 0.862 59 T HN 0.283 nan 8.240 nan 0.000 0.438 60 I N 0.648 121.109 120.570 -0.182 0.000 2.315 60 I HA -0.119 4.051 4.170 0.001 0.000 0.248 60 I C 2.587 178.637 176.117 -0.111 0.000 1.117 60 I CA 1.157 62.353 61.300 -0.173 0.000 1.404 60 I CB -0.333 37.425 38.000 -0.405 0.000 1.071 60 I HN 0.183 nan 8.210 nan 0.000 0.419 61 K N 1.456 121.779 120.400 -0.128 0.000 2.026 61 K HA -0.235 4.086 4.320 0.001 0.000 0.208 61 K C 2.409 178.889 176.600 -0.200 0.000 1.048 61 K CA 1.479 57.666 56.287 -0.167 0.000 0.929 61 K CB -0.104 32.192 32.500 -0.339 0.000 0.713 61 K HN 0.109 nan 8.250 nan 0.000 0.439 62 R N 0.661 121.045 120.500 -0.193 0.000 2.083 62 R HA -0.129 4.212 4.340 0.001 0.000 0.237 62 R C 2.292 178.473 176.300 -0.198 0.000 1.137 62 R CA 1.662 57.654 56.100 -0.180 0.000 0.951 62 R CB -0.108 30.096 30.300 -0.161 0.000 0.851 62 R HN 0.186 nan 8.270 nan 0.000 0.434 63 R N 0.268 120.610 120.500 -0.263 0.000 2.091 63 R HA -0.141 4.200 4.340 0.001 0.000 0.238 63 R C 2.410 178.607 176.300 -0.171 0.000 1.136 63 R CA 1.775 57.663 56.100 -0.353 0.000 0.959 63 R CB -0.471 29.380 30.300 -0.749 0.000 0.856 63 R HN 0.295 nan 8.270 nan 0.000 0.437 64 L N 0.425 121.610 121.223 -0.064 0.000 2.131 64 L HA -0.162 4.178 4.340 0.001 0.000 0.210 64 L C 2.073 178.762 176.870 -0.303 0.000 1.092 64 L CA 1.319 56.093 54.840 -0.110 0.000 0.759 64 L CB -0.279 41.610 42.059 -0.283 0.000 0.903 64 L HN 0.254 nan 8.230 nan 0.000 0.435 65 E N -0.094 119.939 120.200 -0.278 0.000 2.112 65 E HA -0.087 4.264 4.350 0.001 0.000 0.190 65 E C 1.037 177.598 176.600 -0.065 0.000 0.979 65 E CA 0.617 56.918 56.400 -0.166 0.000 0.814 65 E CB 0.121 29.753 29.700 -0.112 0.000 0.762 65 E HN 0.446 nan 8.360 nan 0.000 0.460 66 N N 1.385 120.047 118.700 -0.063 0.000 2.313 66 N HA 0.017 4.758 4.740 0.001 0.000 0.207 66 N C -0.629 174.893 175.510 0.020 0.000 1.141 66 N CA 0.099 53.138 53.050 -0.018 0.000 0.830 66 N CB 0.249 38.721 38.487 -0.026 0.000 1.008 66 N HN 0.062 nan 8.380 nan 0.000 0.481 67 N N 0.345 119.064 118.700 0.032 0.000 2.727 67 N HA -0.274 4.466 4.740 0.001 0.000 0.249 67 N C 0.384 175.949 175.510 0.090 0.000 1.048 67 N CA 0.372 53.473 53.050 0.085 0.000 0.714 67 N CB -1.752 36.787 38.487 0.086 0.000 0.959 67 N HN 0.568 nan 8.380 nan 0.000 0.544 68 Y N -0.058 120.153 120.300 -0.149 0.000 2.314 68 Y HA -0.064 4.487 4.550 0.001 0.000 0.293 68 Y C 0.376 176.107 175.900 -0.282 0.000 1.129 68 Y CA 0.965 58.901 58.100 -0.273 0.000 1.201 68 Y CB 0.162 38.345 38.460 -0.461 0.000 0.999 68 Y HN 0.158 nan 8.280 nan 0.000 0.541 69 Y N -0.400 119.943 120.300 0.072 0.000 2.304 69 Y HA 0.030 4.580 4.550 0.001 0.000 0.328 69 Y C 0.299 176.288 175.900 0.149 0.000 1.123 69 Y CA -1.184 56.916 58.100 -0.001 0.000 1.218 69 Y CB 0.343 38.868 38.460 0.108 0.000 1.207 69 Y HN 0.125 nan 8.280 nan 0.000 0.495 70 W N 1.098 122.471 121.300 0.122 0.000 2.539 70 W HA 0.419 5.079 4.660 0.000 0.000 0.281 70 W C 0.404 176.967 176.519 0.073 0.000 1.220 70 W CA 0.093 57.472 57.345 0.058 0.000 1.332 70 W CB -0.462 29.002 29.460 0.007 0.000 1.095 70 W HN 0.477 nan 8.180 nan 0.000 0.571 71 A N -0.833 122.162 122.820 0.292 0.000 2.469 71 A HA 0.713 5.034 4.320 0.001 0.000 0.299 71 A C 0.983 178.623 177.584 0.093 0.000 1.098 71 A CA 0.017 52.157 52.037 0.172 0.000 0.737 71 A CB 0.974 20.063 19.000 0.148 0.000 1.312 71 A HN 0.017 nan 8.150 nan 0.000 0.414 72 A N 0.791 123.651 122.820 0.066 0.000 1.917 72 A HA -0.131 4.190 4.320 0.001 0.000 0.219 72 A C 2.386 179.976 177.584 0.010 0.000 1.182 72 A CA 2.950 55.004 52.037 0.028 0.000 0.633 72 A CB -1.204 17.829 19.000 0.053 0.000 0.819 72 A HN 2.007 nan 8.150 nan 0.000 0.448 73 S N -0.430 115.297 115.700 0.044 0.000 2.440 73 S HA -0.227 4.243 4.470 0.001 0.000 0.238 73 S C 1.806 176.436 174.600 0.049 0.000 1.010 73 S CA 1.596 59.833 58.200 0.061 0.000 0.972 73 S CB -0.340 62.899 63.200 0.065 0.000 0.774 73 S HN 0.751 nan 8.310 nan 0.000 0.501 74 E N 0.119 120.328 120.200 0.015 0.000 2.086 74 E HA -0.027 4.324 4.350 0.001 0.000 0.190 74 E C 1.340 177.873 176.600 -0.112 0.000 0.975 74 E CA 0.534 56.950 56.400 0.027 0.000 0.813 74 E CB -0.009 29.763 29.700 0.120 0.000 0.768 74 E HN 0.619 nan 8.360 nan 0.000 0.457 78 D N 0.739 121.127 120.400 -0.020 0.000 2.097 78 D HA -0.059 4.582 4.640 0.001 0.000 0.195 78 D C 1.714 177.863 176.300 -0.252 0.000 0.989 78 D CA 1.061 54.989 54.000 -0.120 0.000 0.827 78 D CB -0.205 40.521 40.800 -0.123 0.000 0.966 78 D HN 0.085 nan 8.370 nan 0.000 0.456 79 F N 1.101 120.898 119.950 -0.256 0.000 2.065 79 F HA -0.214 4.314 4.527 0.001 0.000 0.298 79 F C 2.279 177.772 175.800 -0.511 0.000 1.112 79 F CA 1.399 59.065 58.000 -0.556 0.000 1.212 79 F CB -0.906 37.559 39.000 -0.891 0.000 0.975 79 F HN -0.029 nan 8.300 nan 0.000 0.476 80 N N -0.750 117.923 118.700 -0.045 0.000 2.069 80 N HA -0.137 4.603 4.740 0.001 0.000 0.191 80 N C 0.815 176.347 175.510 0.037 0.000 1.031 80 N CA 1.468 54.569 53.050 0.085 0.000 0.852 80 N CB -0.328 38.249 38.487 0.150 0.000 1.018 80 N HN 0.101 nan 8.380 nan 0.000 0.423 84 T N 1.351 115.901 114.554 -0.007 0.000 2.746 84 T HA -0.142 4.209 4.350 0.001 0.000 0.267 84 T C 1.611 176.329 174.700 0.031 0.000 1.039 84 T CA 1.945 64.095 62.100 0.083 0.000 1.142 84 T CB -0.347 68.603 68.868 0.136 0.000 0.866 84 T HN 0.102 nan 8.240 nan 0.000 0.444 85 N N 0.829 119.525 118.700 -0.006 0.000 2.060 85 N HA -0.140 4.601 4.740 0.001 0.000 0.195 85 N C 2.147 177.692 175.510 0.059 0.000 1.028 85 N CA 1.250 54.306 53.050 0.009 0.000 0.861 85 N CB -1.126 37.365 38.487 0.006 0.000 1.029 85 N HN 0.449 nan 8.380 nan 0.000 0.428 86 C N 0.344 119.645 119.300 0.002 0.000 2.453 86 C HA -0.093 4.367 4.460 0.001 0.000 0.277 86 C C 2.409 177.439 174.990 0.067 0.000 1.262 86 C CA 0.390 59.435 59.018 0.045 0.000 1.718 86 C CB -1.381 26.389 27.740 0.050 0.000 2.031 86 C HN 0.422 nan 8.230 nan 0.000 0.480 87 Y N 1.115 121.508 120.300 0.156 0.000 2.293 87 Y HA 0.046 4.596 4.550 0.001 0.000 0.291 87 Y C 2.301 178.243 175.900 0.071 0.000 1.137 87 Y CA 1.229 59.388 58.100 0.098 0.000 1.202 87 Y CB -0.869 37.637 38.460 0.077 0.000 0.990 87 Y HN 0.300 nan 8.280 nan 0.000 0.537 88 I N -1.638 119.057 120.570 0.208 0.000 2.233 88 I HA -0.302 3.868 4.170 0.001 0.000 0.243 88 I C 2.273 178.448 176.117 0.096 0.000 1.093 88 I CA 1.450 62.826 61.300 0.126 0.000 1.380 88 I CB -0.418 37.636 38.000 0.090 0.000 1.067 88 I HN 0.140 nan 8.210 nan 0.000 0.413 89 Y N 1.843 122.146 120.300 0.005 0.000 2.184 89 Y HA -0.015 4.535 4.550 0.001 0.000 0.290 89 Y C 1.320 177.242 175.900 0.036 0.000 1.129 89 Y CA 0.926 59.019 58.100 -0.011 0.000 1.144 89 Y CB -0.104 38.339 38.460 -0.029 0.000 0.995 89 Y HN 0.113 nan 8.280 nan 0.000 0.513 90 N N 1.809 120.504 118.700 -0.009 0.000 2.483 90 N HA 0.067 4.807 4.740 0.001 0.000 0.269 90 N C -0.731 174.734 175.510 -0.076 0.000 1.209 90 N CA -0.200 52.809 53.050 -0.069 0.000 0.969 90 N CB 0.641 39.192 38.487 0.107 0.000 1.173 90 N HN 0.222 nan 8.380 nan 0.000 0.475 91 K N 1.515 121.863 120.400 -0.087 0.000 2.382 91 K HA 0.064 4.385 4.320 0.001 0.000 0.275 91 K C -1.457 175.140 176.600 -0.006 0.000 1.009 91 K CA -1.172 55.083 56.287 -0.053 0.000 0.970 91 K CB 0.423 32.891 32.500 -0.053 0.000 0.934 91 K HN 0.273 nan 8.250 nan 0.000 0.479 92 P HA -0.190 nan 4.420 nan 0.000 0.217 92 P C 0.899 178.206 177.300 0.011 0.000 1.148 92 P CA 1.415 64.522 63.100 0.011 0.000 0.828 92 P CB 0.090 31.787 31.700 -0.006 0.000 0.783 93 T N -5.516 109.038 114.554 0.001 0.000 3.100 93 T HA 0.056 4.407 4.350 0.001 0.000 0.253 93 T C 0.504 175.205 174.700 0.002 0.000 1.118 93 T CA -0.146 61.954 62.100 -0.000 0.000 1.058 93 T CB -0.581 68.284 68.868 -0.005 0.000 0.953 93 T HN -0.042 nan 8.240 nan 0.000 0.515 94 D N 2.815 123.219 120.400 0.007 0.000 2.424 94 D HA 0.116 4.756 4.640 0.001 0.000 0.244 94 D C 0.665 176.964 176.300 -0.001 0.000 1.134 94 D CA -0.278 53.725 54.000 0.004 0.000 0.881 94 D CB 0.914 41.721 40.800 0.011 0.000 1.191 94 D HN 0.077 nan 8.370 nan 0.000 0.445 95 D N 1.562 121.949 120.400 -0.021 0.000 2.158 95 D HA -0.179 4.461 4.640 0.001 0.000 0.197 95 D C 1.977 178.229 176.300 -0.080 0.000 0.995 95 D CA 0.567 54.532 54.000 -0.058 0.000 0.846 95 D CB -0.097 40.663 40.800 -0.067 0.000 0.941 95 D HN 0.441 nan 8.370 nan 0.000 0.456 96 I N 0.362 120.892 120.570 -0.066 0.000 2.315 96 I HA -0.281 3.890 4.170 0.001 0.000 0.251 96 I C 2.046 178.217 176.117 0.089 0.000 1.125 96 I CA 0.927 62.196 61.300 -0.052 0.000 1.392 96 I CB 0.187 38.126 38.000 -0.101 0.000 1.065 96 I HN -0.155 nan 8.210 nan 0.000 0.424 97 V N 0.368 120.344 119.914 0.104 0.000 2.358 97 V HA -0.190 3.930 4.120 0.001 0.000 0.246 97 V C 1.530 177.735 176.094 0.185 0.000 1.047 97 V CA 0.873 63.300 62.300 0.212 0.000 1.035 97 V CB -0.698 31.240 31.823 0.190 0.000 0.658 97 V HN 0.192 nan 8.190 nan 0.000 0.452 101 Q N 0.357 120.243 119.800 0.143 0.000 2.124 101 Q HA -0.114 4.226 4.340 0.001 0.000 0.202 101 Q C 1.803 177.766 176.000 -0.061 0.000 0.977 101 Q CA 2.095 57.926 55.803 0.047 0.000 0.850 101 Q CB -0.230 28.531 28.738 0.038 0.000 0.901 101 Q HN 0.712 nan 8.270 nan 0.000 0.429 102 T N 1.188 115.747 114.554 0.009 0.000 2.812 102 T HA -0.055 4.296 4.350 0.001 0.000 0.264 102 T C 1.872 176.490 174.700 -0.137 0.000 1.042 102 T CA 0.731 62.843 62.100 0.019 0.000 1.140 102 T CB -0.127 68.891 68.868 0.249 0.000 0.870 102 T HN 0.161 nan 8.240 nan 0.000 0.445 103 L N 0.713 121.813 121.223 -0.206 0.000 2.083 103 L HA -0.065 4.276 4.340 0.001 0.000 0.209 103 L C 2.753 179.382 176.870 -0.401 0.000 1.083 103 L CA 1.353 56.027 54.840 -0.275 0.000 0.752 103 L CB -0.429 41.552 42.059 -0.130 0.000 0.899 103 L HN 0.319 nan 8.230 nan 0.000 0.433 104 E N 0.460 120.175 120.200 -0.808 0.000 2.150 104 E HA -0.212 4.139 4.350 0.001 0.000 0.193 104 E C 2.084 178.534 176.600 -0.251 0.000 0.985 104 E CA 0.907 56.763 56.400 -0.908 0.000 0.814 104 E CB 0.211 29.278 29.700 -1.055 0.000 0.752 104 E HN 0.389 nan 8.360 nan 0.000 0.466 105 K N 0.193 120.482 120.400 -0.186 0.000 2.057 105 K HA -0.121 4.200 4.320 0.001 0.000 0.207 105 K C 2.098 178.660 176.600 -0.064 0.000 1.049 105 K CA 1.379 57.612 56.287 -0.089 0.000 0.931 105 K CB -0.092 32.369 32.500 -0.065 0.000 0.714 105 K HN 0.183 nan 8.250 nan 0.000 0.440 106 I N 0.416 120.946 120.570 -0.067 0.000 2.179 106 I HA -0.275 3.895 4.170 0.001 0.000 0.242 106 I C 2.214 178.319 176.117 -0.019 0.000 1.088 106 I CA 1.058 62.337 61.300 -0.035 0.000 1.357 106 I CB -0.291 37.691 38.000 -0.030 0.000 1.051 106 I HN 0.070 nan 8.210 nan 0.000 0.409 107 F N 1.706 121.556 119.950 -0.167 0.000 2.087 107 F HA -0.283 4.244 4.527 0.001 0.000 0.299 107 F C 2.141 177.871 175.800 -0.117 0.000 1.100 107 F CA 1.881 59.767 58.000 -0.190 0.000 1.226 107 F CB -0.416 38.474 39.000 -0.184 0.000 0.983 107 F HN -0.100 nan 8.300 nan 0.000 0.479 108 L N -0.217 120.872 121.223 -0.223 0.000 2.072 108 L HA -0.186 4.155 4.340 0.001 0.000 0.205 108 L C 2.688 179.435 176.870 -0.204 0.000 1.079 108 L CA 0.829 55.494 54.840 -0.290 0.000 0.752 108 L CB -0.820 41.178 42.059 -0.102 0.000 0.906 108 L HN 0.153 nan 8.230 nan 0.000 0.436 109 Q N 0.352 120.079 119.800 -0.121 0.000 2.045 109 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 109 Q C 2.248 178.208 176.000 -0.067 0.000 0.991 109 Q CA 1.518 57.276 55.803 -0.075 0.000 0.851 109 Q CB -0.259 28.453 28.738 -0.043 0.000 0.911 109 Q HN 0.362 nan 8.270 nan 0.000 0.418 110 K N 0.036 120.392 120.400 -0.073 0.000 2.057 110 K HA -0.016 4.305 4.320 0.001 0.000 0.206 110 K C 2.196 178.825 176.600 0.047 0.000 1.050 110 K CA 0.507 56.806 56.287 0.020 0.000 0.935 110 K CB -0.714 31.780 32.500 -0.010 0.000 0.715 110 K HN 0.060 nan 8.250 nan 0.000 0.439 111 V N 1.852 121.659 119.914 -0.180 0.000 2.759 111 V HA -0.169 3.951 4.120 0.001 0.000 0.256 111 V C 2.275 178.260 176.094 -0.182 0.000 1.080 111 V CA 1.517 63.679 62.300 -0.229 0.000 1.101 111 V CB -0.723 30.773 31.823 -0.545 0.000 0.698 111 V HN 0.253 nan 8.190 nan 0.000 0.477 112 A N -0.858 121.876 122.820 -0.144 0.000 2.076 112 A HA -0.086 4.234 4.320 0.001 0.000 0.220 112 A C 1.623 179.141 177.584 -0.111 0.000 1.160 112 A CA 1.540 53.511 52.037 -0.110 0.000 0.653 112 A CB -0.173 18.780 19.000 -0.078 0.000 0.801 112 A HN 0.536 nan 8.150 nan 0.000 0.455 116 Q N 0.568 120.312 119.800 -0.092 0.000 2.432 116 Q HA 0.168 4.509 4.340 0.001 0.000 0.264 116 Q C 0.236 176.213 176.000 -0.038 0.000 1.035 116 Q CA 0.037 55.805 55.803 -0.059 0.000 0.908 116 Q CB 0.589 29.303 28.738 -0.040 0.000 1.280 116 Q HN 0.299 nan 8.270 nan 0.000 0.455 117 E N 2.017 122.203 120.200 -0.022 0.000 2.392 117 E HA 0.075 4.425 4.350 0.001 0.000 0.259 117 E C -0.260 176.340 176.600 0.000 0.000 1.108 117 E CA -0.514 55.884 56.400 -0.002 0.000 0.916 117 E CB 0.667 30.371 29.700 0.007 0.000 0.989 117 E HN 0.579 nan 8.360 nan 0.000 0.432 118 E N 0.000 120.205 120.200 0.009 0.000 2.725 118 E HA 0.000 4.350 4.350 0.001 0.000 0.291 118 E CA 0.000 56.404 56.400 0.007 0.000 0.976 118 E CB 0.000 29.702 29.700 0.004 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440