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 2b9o_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.273 177.300 -0.045 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 2 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 3 K N 1.751 122.114 120.400 -0.062 0.000 2.243 3 K HA 0.116 4.436 4.320 0.000 0.000 0.232 3 K C 0.392 176.935 176.600 -0.096 0.000 1.237 3 K CA -0.630 55.595 56.287 -0.103 0.000 1.161 3 K CB 0.104 32.529 32.500 -0.124 0.000 1.505 3 K HN 0.133 nan 8.250 nan 0.000 0.271 4 K N 1.546 121.914 120.400 -0.053 0.000 2.419 4 K HA -0.147 4.173 4.320 0.000 0.000 0.258 4 K C -0.688 175.950 176.600 0.063 0.000 1.089 4 K CA 0.472 56.762 56.287 0.004 0.000 1.180 4 K CB -0.020 32.498 32.500 0.030 0.000 0.778 4 K HN 0.115 nan 8.250 nan 0.000 0.492 5 V N 6.574 126.506 119.914 0.030 0.000 2.547 5 V HA 0.547 4.667 4.120 0.000 0.000 0.299 5 V C -0.147 175.935 176.094 -0.020 0.000 1.040 5 V CA -0.854 61.468 62.300 0.036 0.000 0.913 5 V CB 1.308 33.132 31.823 0.002 0.000 0.992 5 V HN 0.574 nan 8.190 nan 0.000 0.449 6 L N 2.831 124.015 121.223 -0.065 0.000 2.359 6 L HA 0.785 5.125 4.340 0.000 0.000 0.256 6 L C -0.171 176.628 176.870 -0.119 0.000 1.026 6 L CA -0.314 54.447 54.840 -0.130 0.000 0.828 6 L CB 2.559 44.465 42.059 -0.255 0.000 1.406 6 L HN 0.576 nan 8.230 nan 0.000 0.413 7 T N 0.074 114.568 114.554 -0.101 0.000 2.848 7 T HA 0.829 5.179 4.350 0.000 0.000 0.285 7 T C -0.122 174.532 174.700 -0.076 0.000 0.995 7 T CA -0.477 61.574 62.100 -0.080 0.000 0.970 7 T CB 1.798 70.635 68.868 -0.053 0.000 0.976 7 T HN 0.926 nan 8.240 nan 0.000 0.441 8 G N 0.989 109.742 108.800 -0.078 0.000 2.664 8 G HA2 0.693 4.653 3.960 0.000 0.000 0.303 8 G HA3 0.693 4.653 3.960 0.000 0.000 0.303 8 G C -0.992 173.868 174.900 -0.066 0.000 1.243 8 G CA -0.252 44.808 45.100 -0.067 0.000 0.826 8 G HN 0.932 nan 8.290 nan 0.000 0.498 9 V N -1.619 118.251 119.914 -0.073 0.000 2.850 9 V HA 0.806 4.926 4.120 0.000 0.000 0.315 9 V C 0.176 176.216 176.094 -0.089 0.000 1.064 9 V CA -1.063 61.197 62.300 -0.066 0.000 0.979 9 V CB 1.532 33.325 31.823 -0.050 0.000 1.039 9 V HN 0.634 nan 8.190 nan 0.000 0.452 10 V N 3.447 123.327 119.914 -0.057 0.000 2.470 10 V HA 0.199 4.319 4.120 0.000 0.000 0.276 10 V C 1.070 177.123 176.094 -0.068 0.000 1.040 10 V CA 0.567 62.836 62.300 -0.051 0.000 1.008 10 V CB 1.053 32.879 31.823 0.004 0.000 0.990 10 V HN 1.028 nan 8.190 nan 0.000 0.477 11 V N 1.700 121.538 119.914 -0.127 0.000 3.380 11 V HA 0.575 4.695 4.120 0.000 0.000 0.307 11 V C 0.301 176.410 176.094 0.024 0.000 1.434 11 V CA 0.443 62.658 62.300 -0.142 0.000 1.075 11 V CB 0.185 31.586 31.823 -0.702 0.000 0.954 11 V HN 0.810 nan 8.190 nan 0.000 0.444 12 S N 0.989 116.699 115.700 0.016 0.000 2.680 12 S HA 0.366 4.836 4.470 0.000 0.000 0.284 12 S C -1.411 173.210 174.600 0.035 0.000 1.055 12 S CA 0.226 58.454 58.200 0.048 0.000 0.849 12 S CB 1.701 64.941 63.200 0.067 0.000 1.068 12 S HN 0.618 nan 8.310 nan 0.000 0.453 13 D N 1.652 122.077 120.400 0.042 0.000 2.562 13 D HA 0.190 4.830 4.640 0.000 0.000 0.246 13 D C 0.716 177.040 176.300 0.041 0.000 1.347 13 D CA -0.343 53.683 54.000 0.044 0.000 0.800 13 D CB -0.070 40.758 40.800 0.047 0.000 1.111 13 D HN 0.501 nan 8.370 nan 0.000 0.508 14 K N 0.019 120.442 120.400 0.038 0.000 2.362 14 K HA 0.008 4.328 4.320 0.000 0.000 0.202 14 K C 0.787 177.406 176.600 0.033 0.000 1.045 14 K CA 0.755 57.062 56.287 0.033 0.000 0.936 14 K CB -0.074 32.445 32.500 0.032 0.000 0.747 14 K HN 0.215 nan 8.250 nan 0.000 0.467 15 M N 1.226 120.849 119.600 0.038 0.000 2.216 15 M HA 0.064 4.544 4.480 0.000 0.000 0.356 15 M C -0.256 176.074 176.300 0.049 0.000 1.205 15 M CA -0.056 55.269 55.300 0.041 0.000 1.122 15 M CB 1.431 34.058 32.600 0.044 0.000 1.571 15 M HN -0.023 nan 8.290 nan 0.000 0.464 16 Q N 4.382 124.210 119.800 0.046 0.000 2.242 16 Q HA -0.044 4.296 4.340 0.000 0.000 0.284 16 Q C -0.103 175.946 176.000 0.081 0.000 1.130 16 Q CA 0.374 56.208 55.803 0.052 0.000 0.940 16 Q CB 0.261 29.024 28.738 0.042 0.000 1.146 16 Q HN 0.423 nan 8.270 nan 0.000 0.388 17 K N -0.005 120.449 120.400 0.089 0.000 3.088 17 K HA -0.161 4.159 4.320 0.000 0.000 0.273 17 K C -0.701 176.014 176.600 0.191 0.000 1.111 17 K CA 0.943 57.311 56.287 0.135 0.000 0.803 17 K CB -2.370 30.258 32.500 0.214 0.000 1.226 17 K HN 0.604 nan 8.250 nan 0.000 0.485 18 T N -0.086 114.543 114.554 0.127 0.000 2.916 18 T HA 0.596 4.946 4.350 0.000 0.000 0.298 18 T C -0.371 174.379 174.700 0.082 0.000 1.031 18 T CA -0.570 61.604 62.100 0.124 0.000 0.993 18 T CB 2.636 71.562 68.868 0.097 0.000 1.045 18 T HN 0.138 nan 8.240 nan 0.000 0.454 19 V N 0.192 120.151 119.914 0.075 0.000 2.482 19 V HA 0.658 4.778 4.120 0.000 0.000 0.295 19 V C 0.095 176.202 176.094 0.023 0.000 1.026 19 V CA -1.112 61.217 62.300 0.048 0.000 0.856 19 V CB 0.945 32.800 31.823 0.053 0.000 1.001 19 V HN 0.943 nan 8.190 nan 0.000 0.424 20 T N 2.625 117.182 114.554 0.005 0.000 2.870 20 T HA 0.598 4.948 4.350 0.000 0.000 0.300 20 T C -0.024 174.636 174.700 -0.066 0.000 0.989 20 T CA -0.385 61.698 62.100 -0.029 0.000 1.139 20 T CB 1.281 70.127 68.868 -0.037 0.000 0.920 20 T HN 0.780 nan 8.240 nan 0.000 0.537 21 V N 4.003 123.874 119.914 -0.072 0.000 2.588 21 V HA 0.368 4.488 4.120 0.000 0.000 0.304 21 V C -0.264 175.764 176.094 -0.109 0.000 1.042 21 V CA -1.157 61.086 62.300 -0.094 0.000 0.877 21 V CB 1.727 33.504 31.823 -0.077 0.000 0.996 21 V HN 0.865 nan 8.190 nan 0.000 0.425 22 L N 6.779 127.905 121.223 -0.161 0.000 2.325 22 L HA 0.572 4.912 4.340 0.000 0.000 0.284 22 L C -0.406 176.418 176.870 -0.077 0.000 1.089 22 L CA 0.597 55.354 54.840 -0.139 0.000 0.836 22 L CB 0.909 42.846 42.059 -0.203 0.000 1.184 22 L HN 0.448 nan 8.230 nan 0.000 0.444 23 V N 5.538 125.415 119.914 -0.061 0.000 2.628 23 V HA 0.535 4.655 4.120 0.000 0.000 0.306 23 V C -0.010 176.074 176.094 -0.016 0.000 1.045 23 V CA -0.679 61.589 62.300 -0.053 0.000 0.905 23 V CB 2.006 33.770 31.823 -0.099 0.000 0.997 23 V HN 0.824 nan 8.190 nan 0.000 0.436 24 E N 2.865 123.054 120.200 -0.018 0.000 2.281 24 E HA 0.619 4.969 4.350 0.000 0.000 0.262 24 E C -0.797 175.818 176.600 0.025 0.000 0.933 24 E CA -0.973 55.437 56.400 0.017 0.000 0.809 24 E CB 2.501 32.215 29.700 0.023 0.000 1.242 24 E HN 0.393 nan 8.360 nan 0.000 0.418 25 R N 2.092 122.634 120.500 0.071 0.000 2.625 25 R HA 0.160 4.500 4.340 0.000 0.000 0.286 25 R C -1.372 175.066 176.300 0.229 0.000 1.406 25 R CA -0.223 55.939 56.100 0.104 0.000 1.052 25 R CB 0.897 31.242 30.300 0.075 0.000 1.203 25 R HN 0.573 nan 8.270 nan 0.000 0.502 26 Q N 4.491 124.412 119.800 0.202 0.000 2.290 26 Q HA 0.482 4.822 4.340 0.000 0.000 0.259 26 Q C -0.967 175.232 176.000 0.332 0.000 0.941 26 Q CA -0.502 55.431 55.803 0.217 0.000 0.912 26 Q CB 1.692 30.492 28.738 0.104 0.000 1.244 26 Q HN 0.550 nan 8.270 nan 0.000 0.441 27 F N -0.055 119.904 119.950 0.014 0.000 2.770 27 F HA 0.667 5.194 4.527 0.000 0.000 0.313 27 F C -3.148 172.667 175.800 0.025 0.000 1.154 27 F CA -2.473 55.535 58.000 0.013 0.000 0.923 27 F CB 1.029 40.030 39.000 0.003 0.000 1.301 27 F HN 0.250 nan 8.300 nan 0.000 0.449 28 P HA 0.135 nan 4.420 nan 0.000 0.284 28 P C -0.951 176.205 177.300 -0.240 0.000 1.258 28 P CA -0.010 62.991 63.100 -0.166 0.000 0.824 28 P CB 0.915 32.619 31.700 0.007 0.000 1.038 29 H N 4.023 122.944 119.070 -0.248 0.000 3.070 29 H HA 0.022 4.578 4.556 0.000 0.000 0.313 29 H C -1.524 173.771 175.328 -0.054 0.000 0.997 29 H CA -0.663 55.294 56.048 -0.151 0.000 1.438 29 H CB 0.319 30.037 29.762 -0.075 0.000 1.455 29 H HN 0.191 nan 8.280 nan 0.000 0.575 30 P HA 0.060 nan 4.420 nan 0.000 0.228 30 P C 0.278 177.645 177.300 0.112 0.000 1.764 30 P CA 0.211 63.367 63.100 0.094 0.000 0.929 30 P CB 0.093 31.833 31.700 0.066 0.000 1.675 31 L N -2.237 119.112 121.223 0.211 0.000 2.726 31 L HA 0.271 4.611 4.340 0.000 0.000 0.287 31 L C 0.760 177.522 176.870 -0.181 0.000 1.047 31 L CA 0.741 55.553 54.840 -0.046 0.000 1.304 31 L CB 0.210 42.151 42.059 -0.196 0.000 2.440 31 L HN -0.158 nan 8.230 nan 0.000 0.569 32 Y N -0.670 119.542 120.300 -0.147 0.000 2.682 32 Y HA 0.488 5.038 4.550 0.000 0.000 0.251 32 Y C 1.654 177.498 175.900 -0.093 0.000 1.172 32 Y CA -0.186 57.780 58.100 -0.224 0.000 1.186 32 Y CB 0.752 38.939 38.460 -0.455 0.000 1.216 32 Y HN 0.246 nan 8.280 nan 0.000 0.540 33 G N 1.939 110.813 108.800 0.123 0.000 3.181 33 G HA2 -0.501 3.459 3.960 0.000 0.000 0.322 33 G HA3 -0.501 3.459 3.960 0.000 0.000 0.322 33 G C 0.244 175.187 174.900 0.073 0.000 1.246 33 G CA 0.500 45.651 45.100 0.084 0.000 0.989 33 G HN 0.427 nan 8.290 nan 0.000 0.607 34 K N -0.246 120.180 120.400 0.043 0.000 4.456 34 K HA 0.007 4.327 4.320 0.000 0.000 0.525 34 K C 0.098 176.688 176.600 -0.016 0.000 1.365 34 K CA 0.825 57.123 56.287 0.019 0.000 1.087 34 K CB -0.668 31.848 32.500 0.028 0.000 1.880 34 K HN 1.285 nan 8.250 nan 0.000 0.270 35 V N 7.021 126.915 119.914 -0.033 0.000 2.439 35 V HA 0.164 4.284 4.120 0.000 0.000 0.271 35 V C 0.852 176.891 176.094 -0.092 0.000 1.040 35 V CA -0.082 62.175 62.300 -0.072 0.000 1.002 35 V CB -0.216 31.591 31.823 -0.027 0.000 1.000 35 V HN 0.595 nan 8.190 nan 0.000 0.477 36 I N 2.295 122.745 120.570 -0.199 0.000 2.525 36 I HA 0.595 4.765 4.170 0.000 0.000 0.301 36 I C -0.336 175.730 176.117 -0.085 0.000 0.992 36 I CA -0.875 60.334 61.300 -0.152 0.000 1.162 36 I CB 1.600 39.490 38.000 -0.182 0.000 1.332 36 I HN 0.562 nan 8.210 nan 0.000 0.458 37 K N 5.294 125.693 120.400 -0.001 0.000 2.316 37 K HA 0.412 4.732 4.320 0.000 0.000 0.267 37 K C -0.713 175.938 176.600 0.085 0.000 1.025 37 K CA -0.587 55.733 56.287 0.055 0.000 0.896 37 K CB 1.198 33.724 32.500 0.044 0.000 1.124 37 K HN 0.703 nan 8.250 nan 0.000 0.451 38 R N 1.362 121.945 120.500 0.139 0.000 2.573 38 R HA 0.280 4.620 4.340 0.000 0.000 0.272 38 R C -0.960 175.402 176.300 0.104 0.000 1.009 38 R CA -0.248 55.936 56.100 0.140 0.000 1.059 38 R CB 1.702 32.125 30.300 0.206 0.000 1.112 38 R HN 0.529 nan 8.270 nan 0.000 0.517 39 S N 1.576 117.331 115.700 0.092 0.000 2.482 39 S HA 0.557 5.027 4.470 0.000 0.000 0.303 39 S C -1.198 173.437 174.600 0.059 0.000 1.091 39 S CA -0.707 57.535 58.200 0.070 0.000 1.057 39 S CB 0.627 63.877 63.200 0.084 0.000 1.031 39 S HN 0.479 nan 8.310 nan 0.000 0.485 40 K N 2.540 122.969 120.400 0.049 0.000 2.469 40 K HA 0.391 4.711 4.320 0.000 0.000 0.254 40 K C -1.310 175.306 176.600 0.028 0.000 0.939 40 K CA -0.812 55.505 56.287 0.050 0.000 0.812 40 K CB 2.281 34.893 32.500 0.188 0.000 1.301 40 K HN 0.575 nan 8.250 nan 0.000 0.433 41 K N 2.199 122.564 120.400 -0.058 0.000 2.244 41 K HA 0.386 4.706 4.320 0.000 0.000 0.260 41 K C -1.589 174.870 176.600 -0.236 0.000 0.951 41 K CA -0.554 55.678 56.287 -0.093 0.000 0.826 41 K CB 0.896 33.330 32.500 -0.109 0.000 1.108 41 K HN 0.424 nan 8.250 nan 0.000 0.433 42 Y N 2.945 123.133 120.300 -0.187 0.000 2.373 42 Y HA 0.321 4.872 4.550 0.000 0.000 0.336 42 Y C -0.434 175.372 175.900 -0.156 0.000 0.979 42 Y CA -0.689 57.269 58.100 -0.238 0.000 1.080 42 Y CB 1.494 39.686 38.460 -0.447 0.000 1.190 42 Y HN 0.367 nan 8.280 nan 0.000 0.446 43 L N 3.604 124.834 121.223 0.011 0.000 2.326 43 L HA 0.807 5.147 4.340 0.000 0.000 0.278 43 L C 0.048 176.992 176.870 0.123 0.000 1.092 43 L CA -0.254 54.613 54.840 0.046 0.000 0.810 43 L CB 0.945 43.021 42.059 0.028 0.000 1.153 43 L HN 0.804 nan 8.230 nan 0.000 0.439 44 A N 1.669 124.559 122.820 0.116 0.000 2.564 44 A HA 0.586 4.906 4.320 0.000 0.000 0.288 44 A C -1.723 175.966 177.584 0.174 0.000 1.164 44 A CA -0.547 51.588 52.037 0.163 0.000 0.712 44 A CB 1.370 20.447 19.000 0.128 0.000 1.303 44 A HN 0.707 nan 8.150 nan 0.000 0.418 45 H N 0.390 119.502 119.070 0.070 0.000 2.467 45 H HA 0.610 5.166 4.556 0.000 0.000 0.326 45 H C -1.567 173.808 175.328 0.079 0.000 1.094 45 H CA -0.277 55.809 56.048 0.064 0.000 1.253 45 H CB 1.277 31.072 29.762 0.054 0.000 1.439 45 H HN 0.478 nan 8.280 nan 0.000 0.479 46 D N 5.691 125.914 120.400 -0.295 0.000 2.454 46 D HA 0.254 4.894 4.640 0.000 0.000 0.247 46 D C -2.123 173.889 176.300 -0.480 0.000 1.129 46 D CA -2.461 51.383 54.000 -0.260 0.000 0.877 46 D CB 1.816 42.658 40.800 0.070 0.000 1.082 46 D HN 0.378 nan 8.370 nan 0.000 0.537 47 P HA 0.007 nan 4.420 nan 0.000 0.239 47 P C -0.538 176.717 177.300 -0.075 0.000 1.184 47 P CA 0.656 63.577 63.100 -0.299 0.000 0.760 47 P CB 0.228 31.856 31.700 -0.120 0.000 0.884 48 E N -2.842 117.310 120.200 -0.080 0.000 3.042 48 E HA 0.085 4.435 4.350 0.000 0.000 0.144 48 E C -0.093 176.476 176.600 -0.051 0.000 0.893 48 E CA -0.398 55.975 56.400 -0.045 0.000 1.422 48 E CB -1.445 28.227 29.700 -0.047 0.000 0.997 48 E HN -0.190 nan 8.360 nan 0.000 0.420 49 E N 0.824 121.003 120.200 -0.035 0.000 2.403 49 E HA -0.331 4.019 4.350 0.000 0.000 0.241 49 E C 0.926 177.493 176.600 -0.055 0.000 1.201 49 E CA 1.036 57.427 56.400 -0.014 0.000 0.721 49 E CB -0.549 29.152 29.700 0.002 0.000 1.245 49 E HN 0.496 nan 8.360 nan 0.000 0.392 50 K N -0.231 120.081 120.400 -0.147 0.000 2.062 50 K HA -0.113 4.207 4.320 0.000 0.000 0.205 50 K C 0.420 176.837 176.600 -0.305 0.000 1.051 50 K CA 0.950 57.055 56.287 -0.304 0.000 0.941 50 K CB 0.042 32.214 32.500 -0.547 0.000 0.719 50 K HN 0.141 nan 8.250 nan 0.000 0.440 51 Y N 2.894 123.179 120.300 -0.025 0.000 2.573 51 Y HA 0.111 4.661 4.550 0.000 0.000 0.346 51 Y C 0.360 176.252 175.900 -0.013 0.000 1.198 51 Y CA -0.237 57.852 58.100 -0.018 0.000 1.627 51 Y CB 0.110 38.557 38.460 -0.021 0.000 1.457 51 Y HN -0.098 nan 8.280 nan 0.000 0.483 52 K N 1.263 121.708 120.400 0.075 0.000 2.136 52 K HA 0.177 4.497 4.320 0.000 0.000 0.237 52 K C -0.223 176.413 176.600 0.060 0.000 1.048 52 K CA -0.934 55.384 56.287 0.052 0.000 0.880 52 K CB 0.427 32.940 32.500 0.022 0.000 1.105 52 K HN 0.387 nan 8.250 nan 0.000 0.507 53 L N 1.187 122.436 121.223 0.044 0.000 2.653 53 L HA -0.137 4.203 4.340 0.000 0.000 0.288 53 L C 1.179 178.071 176.870 0.038 0.000 1.243 53 L CA 2.311 57.175 54.840 0.040 0.000 0.906 53 L CB -0.151 41.932 42.059 0.040 0.000 1.154 53 L HN 0.924 nan 8.230 nan 0.000 0.498 54 G N 2.135 110.953 108.800 0.029 0.000 2.345 54 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 54 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 54 G C 0.161 175.073 174.900 0.020 0.000 1.058 54 G CA -0.024 45.090 45.100 0.024 0.000 0.632 54 G HN 0.647 nan 8.290 nan 0.000 0.508 55 D N 1.109 121.532 120.400 0.039 0.000 2.658 55 D HA 0.271 4.911 4.640 0.000 0.000 0.230 55 D C 0.794 177.102 176.300 0.014 0.000 1.118 55 D CA 0.563 54.594 54.000 0.051 0.000 0.848 55 D CB 1.141 42.013 40.800 0.120 0.000 1.160 55 D HN 0.334 nan 8.370 nan 0.000 0.497 56 V N 4.249 124.170 119.914 0.011 0.000 2.313 56 V HA 0.179 4.299 4.120 0.000 0.000 0.252 56 V C 0.743 176.825 176.094 -0.021 0.000 1.112 56 V CA -0.339 61.954 62.300 -0.011 0.000 0.984 56 V CB 0.226 32.046 31.823 -0.004 0.000 1.157 56 V HN 0.365 nan 8.190 nan 0.000 0.493 57 V N 2.006 121.884 119.914 -0.061 0.000 3.182 57 V HA 0.743 4.863 4.120 0.000 0.000 0.311 57 V C -0.393 175.633 176.094 -0.113 0.000 1.221 57 V CA -1.043 61.192 62.300 -0.107 0.000 1.060 57 V CB 2.227 33.901 31.823 -0.247 0.000 1.164 57 V HN 0.622 nan 8.190 nan 0.000 0.466 58 E N 0.041 120.164 120.200 -0.128 0.000 2.221 58 E HA 0.710 5.060 4.350 0.000 0.000 0.268 58 E C -1.600 174.947 176.600 -0.089 0.000 0.933 58 E CA -0.732 55.613 56.400 -0.091 0.000 0.809 58 E CB 2.678 32.343 29.700 -0.059 0.000 1.190 58 E HN 0.609 nan 8.360 nan 0.000 0.406 59 I N 2.494 123.043 120.570 -0.035 0.000 2.478 59 I HA 0.303 4.473 4.170 0.000 0.000 0.287 59 I C -1.447 174.801 176.117 0.218 0.000 1.042 59 I CA -0.516 60.822 61.300 0.063 0.000 1.067 59 I CB 1.466 39.455 38.000 -0.017 0.000 1.233 59 I HN 0.450 nan 8.210 nan 0.000 0.431 60 I N 7.473 128.156 120.570 0.188 0.000 2.382 60 I HA 0.366 4.536 4.170 0.000 0.000 0.286 60 I C -0.047 175.839 176.117 -0.385 0.000 1.002 60 I CA -0.429 60.861 61.300 -0.016 0.000 1.135 60 I CB 1.317 39.290 38.000 -0.045 0.000 1.288 60 I HN 0.714 nan 8.210 nan 0.000 0.448 61 E N 6.029 125.740 120.200 -0.816 0.000 2.452 61 E HA 0.159 4.509 4.350 0.000 0.000 0.261 61 E C -1.060 175.225 176.600 -0.524 0.000 0.987 61 E CA 0.419 56.110 56.400 -1.182 0.000 0.926 61 E CB 0.730 29.971 29.700 -0.766 0.000 0.934 61 E HN 0.773 nan 8.360 nan 0.000 0.452 62 S N 2.952 118.399 115.700 -0.421 0.000 3.407 62 S HA 0.231 4.701 4.470 0.000 0.000 0.315 62 S C -0.955 173.561 174.600 -0.139 0.000 1.211 62 S CA -0.873 57.203 58.200 -0.207 0.000 1.148 62 S CB 0.375 63.489 63.200 -0.143 0.000 1.511 62 S HN 0.635 nan 8.310 nan 0.000 0.604 63 R N 2.443 122.892 120.500 -0.085 0.000 2.421 63 R HA 0.235 4.575 4.340 0.000 0.000 0.305 63 R C -2.671 173.603 176.300 -0.042 0.000 1.039 63 R CA -1.154 54.913 56.100 -0.054 0.000 1.003 63 R CB -0.240 30.037 30.300 -0.039 0.000 0.959 63 R HN 0.202 nan 8.270 nan 0.000 0.427 64 P HA -0.037 nan 4.420 nan 0.000 0.264 64 P C -0.857 176.434 177.300 -0.014 0.000 1.183 64 P CA 0.528 63.623 63.100 -0.008 0.000 0.763 64 P CB 0.272 31.969 31.700 -0.004 0.000 0.807 65 I N -0.624 119.942 120.570 -0.007 0.000 2.563 65 I HA 0.459 4.629 4.170 0.000 0.000 0.281 65 I C -0.243 175.862 176.117 -0.019 0.000 1.110 65 I CA -0.756 60.526 61.300 -0.030 0.000 1.073 65 I CB 1.450 39.409 38.000 -0.068 0.000 1.215 65 I HN 0.501 nan 8.210 nan 0.000 0.460 66 S N 3.548 119.237 115.700 -0.019 0.000 3.678 66 S HA -0.238 4.232 4.470 0.000 0.000 0.657 66 S C -0.218 174.383 174.600 0.002 0.000 2.117 66 S CA 0.616 58.810 58.200 -0.009 0.000 2.262 66 S CB -0.485 62.709 63.200 -0.010 0.000 0.326 66 S HN 1.135 nan 8.310 nan 0.000 1.652 67 K N 1.396 121.796 120.400 0.001 0.000 2.267 67 K HA 0.680 5.000 4.320 0.000 0.000 0.282 67 K C 0.720 177.322 176.600 0.003 0.000 1.078 67 K CA -0.189 56.100 56.287 0.003 0.000 0.903 67 K CB 0.907 33.406 32.500 -0.002 0.000 1.111 67 K HN 0.986 nan 8.250 nan 0.000 0.475 68 R N 1.770 122.276 120.500 0.010 0.000 2.178 68 R HA -0.124 4.216 4.340 0.000 0.000 0.329 68 R C -0.673 175.649 176.300 0.036 0.000 0.298 68 R CA 0.745 56.846 56.100 0.001 0.000 1.449 68 R CB -0.861 29.427 30.300 -0.021 0.000 1.691 68 R HN 0.667 nan 8.270 nan 0.000 0.243 69 K N 1.851 122.285 120.400 0.056 0.000 2.229 69 K HA 0.212 4.532 4.320 0.000 0.000 0.247 69 K C -0.062 176.619 176.600 0.135 0.000 1.117 69 K CA -0.388 55.959 56.287 0.100 0.000 1.036 69 K CB 0.425 32.966 32.500 0.069 0.000 1.654 69 K HN 0.084 nan 8.250 nan 0.000 0.405 70 R N 2.524 123.166 120.500 0.236 0.000 2.552 70 R HA 0.196 4.536 4.340 0.000 0.000 0.314 70 R C -0.712 175.696 176.300 0.179 0.000 1.041 70 R CA -0.080 56.136 56.100 0.193 0.000 1.076 70 R CB -0.195 30.218 30.300 0.187 0.000 1.290 70 R HN 0.269 nan 8.270 nan 0.000 0.563 71 F N -0.052 119.937 119.950 0.065 0.000 2.603 71 F HA 0.523 5.050 4.527 0.000 0.000 0.317 71 F C 0.462 176.294 175.800 0.053 0.000 1.066 71 F CA -0.902 57.130 58.000 0.054 0.000 0.941 71 F CB 1.759 40.801 39.000 0.070 0.000 1.291 71 F HN -0.338 nan 8.300 nan 0.000 0.472 72 R N 0.480 121.085 120.500 0.175 0.000 2.803 72 R HA 0.715 5.055 4.340 0.000 0.000 0.276 72 R C -1.616 174.725 176.300 0.069 0.000 0.978 72 R CA -1.202 54.969 56.100 0.118 0.000 0.939 72 R CB 2.274 32.614 30.300 0.066 0.000 1.179 72 R HN 0.321 nan 8.270 nan 0.000 0.472 73 V N 4.012 123.916 119.914 -0.016 0.000 2.455 73 V HA -0.004 4.116 4.120 0.000 0.000 0.273 73 V C 1.286 177.293 176.094 -0.145 0.000 1.045 73 V CA 0.063 62.262 62.300 -0.169 0.000 0.976 73 V CB 1.006 32.574 31.823 -0.425 0.000 0.993 73 V HN 0.658 nan 8.190 nan 0.000 0.475 74 L N 5.475 126.622 121.223 -0.127 0.000 1.995 74 L HA 0.244 4.584 4.340 0.000 0.000 0.206 74 L C 1.035 177.876 176.870 -0.048 0.000 1.098 74 L CA 1.628 56.430 54.840 -0.063 0.000 0.762 74 L CB 0.177 42.212 42.059 -0.041 0.000 0.900 74 L HN 0.933 nan 8.230 nan 0.000 0.441 75 R N -1.342 119.120 120.500 -0.063 0.000 2.747 75 R HA 0.399 4.739 4.340 0.000 0.000 0.272 75 R C -1.384 174.917 176.300 0.002 0.000 1.032 75 R CA -0.729 55.377 56.100 0.010 0.000 0.896 75 R CB 0.840 31.166 30.300 0.042 0.000 1.253 75 R HN 0.096 nan 8.270 nan 0.000 0.461 76 L N 2.641 123.925 121.223 0.101 0.000 2.283 76 L HA 0.276 4.616 4.340 0.000 0.000 0.287 76 L C 0.176 177.076 176.870 0.049 0.000 1.073 76 L CA -0.420 54.483 54.840 0.105 0.000 0.822 76 L CB 1.323 43.496 42.059 0.190 0.000 1.186 76 L HN 0.720 nan 8.230 nan 0.000 0.436 77 V N 3.617 123.544 119.914 0.022 0.000 2.232 77 V HA -0.058 4.062 4.120 0.000 0.000 0.239 77 V C 0.376 176.481 176.094 0.019 0.000 1.040 77 V CA 1.377 63.684 62.300 0.012 0.000 0.996 77 V CB -0.505 31.317 31.823 -0.002 0.000 0.638 77 V HN 0.943 nan 8.190 nan 0.000 0.453 78 E N -0.142 120.070 120.200 0.020 0.000 2.290 78 E HA 0.469 4.819 4.350 0.000 0.000 0.274 78 E C -0.811 175.807 176.600 0.030 0.000 0.889 78 E CA -0.444 55.970 56.400 0.023 0.000 0.760 78 E CB 1.668 31.377 29.700 0.015 0.000 1.206 78 E HN 0.297 nan 8.360 nan 0.000 0.419 79 S N 2.382 118.102 115.700 0.034 0.000 2.489 79 S HA 0.723 5.193 4.470 0.000 0.000 0.277 79 S C 0.980 175.597 174.600 0.028 0.000 1.230 79 S CA 0.183 58.407 58.200 0.039 0.000 1.053 79 S CB 0.720 63.942 63.200 0.037 0.000 0.955 79 S HN 1.466 nan 8.310 nan 0.000 0.488 80 G N 3.094 111.912 108.800 0.030 0.000 2.539 80 G HA2 -0.219 3.741 3.960 0.000 0.000 0.230 80 G HA3 -0.219 3.741 3.960 0.000 0.000 0.230 80 G C 0.139 175.052 174.900 0.022 0.000 1.758 80 G CA -0.284 44.831 45.100 0.025 0.000 1.433 80 G HN 1.101 nan 8.290 nan 0.000 0.494 81 R N 0.261 120.772 120.500 0.019 0.000 3.118 81 R HA -0.172 4.168 4.340 0.000 0.000 0.238 81 R C 1.902 178.215 176.300 0.023 0.000 0.884 81 R CA 0.949 57.060 56.100 0.019 0.000 0.601 81 R CB -0.996 29.313 30.300 0.015 0.000 1.009 81 R HN 0.435 nan 8.270 nan 0.000 0.478 82 M N 0.190 119.805 119.600 0.026 0.000 2.346 82 M HA -0.172 4.308 4.480 0.000 0.000 0.263 82 M C 1.289 177.612 176.300 0.038 0.000 1.064 82 M CA 2.215 57.535 55.300 0.033 0.000 1.083 82 M CB -0.660 31.959 32.600 0.031 0.000 1.399 82 M HN 0.445 nan 8.290 nan 0.000 0.435 83 D N -0.595 119.825 120.400 0.033 0.000 2.350 83 D HA -0.130 4.510 4.640 0.000 0.000 0.216 83 D C 1.780 178.105 176.300 0.042 0.000 0.968 83 D CA 0.769 54.790 54.000 0.035 0.000 0.894 83 D CB -0.450 40.366 40.800 0.027 0.000 0.909 83 D HN 0.373 nan 8.370 nan 0.000 0.520 84 L N 0.005 121.252 121.223 0.040 0.000 2.354 84 L HA 0.079 4.419 4.340 0.000 0.000 0.212 84 L C 1.889 178.800 176.870 0.068 0.000 1.091 84 L CA 0.156 55.023 54.840 0.045 0.000 0.828 84 L CB 0.050 42.123 42.059 0.024 0.000 0.973 84 L HN 0.031 nan 8.230 nan 0.000 0.461 85 V N -0.790 119.165 119.914 0.069 0.000 3.041 85 V HA -0.081 4.039 4.120 0.000 0.000 0.260 85 V C 2.264 178.453 176.094 0.157 0.000 1.105 85 V CA 0.994 63.364 62.300 0.116 0.000 1.125 85 V CB -0.401 31.472 31.823 0.084 0.000 0.730 85 V HN 0.365 nan 8.190 nan 0.000 0.479 86 E N 0.762 121.023 120.200 0.102 0.000 2.112 86 E HA -0.105 4.245 4.350 0.000 0.000 0.190 86 E C 2.163 178.814 176.600 0.084 0.000 0.979 86 E CA 0.690 57.138 56.400 0.080 0.000 0.814 86 E CB -0.062 29.670 29.700 0.054 0.000 0.762 86 E HN 0.599 nan 8.360 nan 0.000 0.460 87 K N 0.134 120.592 120.400 0.098 0.000 2.097 87 K HA -0.173 4.147 4.320 0.000 0.000 0.206 87 K C 2.140 178.823 176.600 0.139 0.000 1.049 87 K CA 1.158 57.505 56.287 0.100 0.000 0.933 87 K CB -0.225 32.331 32.500 0.095 0.000 0.717 87 K HN 0.105 nan 8.250 nan 0.000 0.442 88 Y N 1.437 121.756 120.300 0.032 0.000 2.153 88 Y HA -0.112 4.438 4.550 0.000 0.000 0.289 88 Y C 1.891 177.810 175.900 0.032 0.000 1.127 88 Y CA 1.116 59.234 58.100 0.031 0.000 1.131 88 Y CB -0.321 38.148 38.460 0.016 0.000 0.995 88 Y HN -0.114 nan 8.280 nan 0.000 0.505 89 L N -0.217 120.974 121.223 -0.054 0.000 2.017 89 L HA -0.227 4.113 4.340 0.000 0.000 0.208 89 L C 2.243 179.055 176.870 -0.096 0.000 1.073 89 L CA 1.656 56.412 54.840 -0.141 0.000 0.745 89 L CB -0.363 41.692 42.059 -0.006 0.000 0.894 89 L HN 0.283 nan 8.230 nan 0.000 0.432 90 I N -1.083 119.473 120.570 -0.024 0.000 3.251 90 I HA -0.153 4.017 4.170 0.000 0.000 0.277 90 I C 2.554 178.678 176.117 0.011 0.000 1.268 90 I CA 0.276 61.574 61.300 -0.004 0.000 1.449 90 I CB -0.206 37.800 38.000 0.011 0.000 1.083 90 I HN 0.256 nan 8.210 nan 0.000 0.464 91 R N 1.570 122.081 120.500 0.018 0.000 2.073 91 R HA -0.120 4.220 4.340 0.000 0.000 0.229 91 R C 2.396 178.778 176.300 0.136 0.000 1.120 91 R CA 1.080 57.220 56.100 0.066 0.000 0.967 91 R CB -0.247 30.111 30.300 0.098 0.000 0.862 91 R HN 0.145 nan 8.270 nan 0.000 0.436 92 R N 0.392 120.886 120.500 -0.010 0.000 2.285 92 R HA -0.101 4.239 4.340 0.000 0.000 0.213 92 R C 0.861 177.200 176.300 0.066 0.000 1.068 92 R CA 1.177 57.263 56.100 -0.023 0.000 1.004 92 R CB 0.144 30.226 30.300 -0.364 0.000 0.873 92 R HN 0.275 nan 8.270 nan 0.000 0.467 93 Q N -0.293 119.528 119.800 0.035 0.000 2.280 93 Q HA 0.136 4.476 4.340 0.000 0.000 0.201 93 Q C 0.228 176.244 176.000 0.028 0.000 0.890 93 Q CA 0.213 56.031 55.803 0.025 0.000 0.947 93 Q CB 0.550 29.288 28.738 0.001 0.000 1.081 93 Q HN 0.258 nan 8.270 nan 0.000 0.502 94 N N -1.338 117.385 118.700 0.039 0.000 2.236 94 N HA 0.038 4.778 4.740 0.000 0.000 0.196 94 N C 0.170 175.620 175.510 -0.100 0.000 1.114 94 N CA 0.280 53.306 53.050 -0.040 0.000 0.859 94 N CB 0.414 38.850 38.487 -0.086 0.000 0.982 94 N HN 0.303 nan 8.380 nan 0.000 0.493 95 Y N 1.657 121.933 120.300 -0.040 0.000 2.343 95 Y HA 0.012 4.562 4.550 0.000 0.000 0.294 95 Y C 2.631 178.514 175.900 -0.030 0.000 1.122 95 Y CA 0.626 58.704 58.100 -0.036 0.000 1.173 95 Y CB 0.042 38.471 38.460 -0.050 0.000 1.077 95 Y HN 0.003 nan 8.280 nan 0.000 0.542 96 Q N 1.619 121.495 119.800 0.127 0.000 2.268 96 Q HA -0.158 4.182 4.340 0.000 0.000 0.210 96 Q C 0.971 176.991 176.000 0.033 0.000 0.988 96 Q CA 1.725 57.564 55.803 0.060 0.000 0.883 96 Q CB -0.475 28.283 28.738 0.034 0.000 0.911 96 Q HN 0.489 nan 8.270 nan 0.000 0.430 97 S N -0.890 114.818 115.700 0.015 0.000 2.566 97 S HA 0.414 4.884 4.470 0.000 0.000 0.277 97 S C 1.157 175.744 174.600 -0.022 0.000 1.150 97 S CA 0.023 58.217 58.200 -0.009 0.000 1.032 97 S CB 0.589 63.774 63.200 -0.025 0.000 1.157 97 S HN 0.511 nan 8.310 nan 0.000 0.507 98 L N -1.543 119.660 121.223 -0.032 0.000 5.051 98 L HA -0.273 4.067 4.340 0.000 0.000 0.432 98 L C 1.808 178.666 176.870 -0.020 0.000 1.055 98 L CA 0.702 55.519 54.840 -0.039 0.000 1.095 98 L CB -3.095 38.921 42.059 -0.071 0.000 1.957 98 L HN 0.836 nan 8.230 nan 0.000 0.727 99 S N 0.768 116.463 115.700 -0.009 0.000 2.407 99 S HA -0.067 4.403 4.470 0.000 0.000 0.192 99 S C 1.235 175.833 174.600 -0.002 0.000 1.169 99 S CA 1.125 59.325 58.200 -0.000 0.000 1.496 99 S CB -0.148 63.056 63.200 0.006 0.000 0.918 99 S HN 0.477 nan 8.310 nan 0.000 0.388 100 K N 0.722 121.121 120.400 -0.001 0.000 2.399 100 K HA 0.337 4.657 4.320 0.000 0.000 0.204 100 K C 0.853 177.451 176.600 -0.004 0.000 1.023 100 K CA -0.268 56.018 56.287 -0.002 0.000 1.127 100 K CB 0.387 32.887 32.500 -0.001 0.000 0.856 100 K HN 0.293 nan 8.250 nan 0.000 0.514 101 R N -0.542 119.954 120.500 -0.006 0.000 2.787 101 R HA 0.518 4.858 4.340 0.000 0.000 0.097 101 R C 0.253 176.545 176.300 -0.012 0.000 0.862 101 R CA -0.495 55.600 56.100 -0.008 0.000 0.681 101 R CB 0.216 30.513 30.300 -0.006 0.000 0.589 101 R HN 0.103 nan 8.270 nan 0.000 0.348 102 G N -0.817 107.974 108.800 -0.014 0.000 2.489 102 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 102 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 102 G C -1.523 173.364 174.900 -0.022 0.000 1.487 102 G CA -0.245 44.842 45.100 -0.021 0.000 0.795 102 G HN 0.546 nan 8.290 nan 0.000 0.513 103 G N 0.282 109.064 108.800 -0.030 0.000 2.379 103 G HA2 0.527 4.487 3.960 0.000 0.000 0.327 103 G HA3 0.527 4.487 3.960 0.000 0.000 0.327 103 G C 0.450 175.335 174.900 -0.024 0.000 1.145 103 G CA -0.421 44.662 45.100 -0.030 0.000 0.905 103 G HN 0.504 nan 8.290 nan 0.000 0.466 104 K N 0.694 121.084 120.400 -0.017 0.000 2.051 104 K HA 0.347 4.667 4.320 0.000 0.000 0.206 104 K C 0.851 177.443 176.600 -0.013 0.000 0.966 104 K CA 1.055 57.334 56.287 -0.012 0.000 1.004 104 K CB -0.260 32.235 32.500 -0.008 0.000 1.081 104 K HN 0.798 nan 8.250 nan 0.000 0.574 105 A N 0.000 122.814 122.820 -0.009 0.000 2.254 105 A HA 0.000 4.320 4.320 0.000 0.000 0.244 105 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 105 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486