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 1x4d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQKG RVETRRVVHI MDFQRGKNLR YQLLQLVEPF GVISNHLILN DATA SEQUENCE KINEAFIEMA TTEDAQAAVD YYTTTPALVF GKPVRVHLSQ KYKRIKSGPS DATA SEQUENCE SG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N 0.742 116.449 115.700 0.012 0.000 2.828 2 S HA 0.113 4.588 4.470 0.009 0.000 0.240 2 S C -1.470 173.134 174.600 0.008 0.000 0.912 2 S CA 0.062 58.267 58.200 0.009 0.000 1.100 2 S CB 0.870 64.073 63.200 0.006 0.000 1.271 2 S HN -0.217 8.101 8.310 0.013 0.000 0.476 3 S N 2.042 117.749 115.700 0.012 0.000 2.680 3 S HA 0.227 4.700 4.470 0.005 0.000 0.262 3 S C -1.064 173.545 174.600 0.015 0.000 1.138 3 S CA 1.026 59.231 58.200 0.010 0.000 1.072 3 S CB 0.923 64.128 63.200 0.009 0.000 1.097 3 S HN -0.140 8.180 8.310 0.016 0.000 0.468 4 G N 3.873 112.679 108.800 0.010 0.000 2.351 4 G HA2 -0.082 3.885 3.960 0.011 0.000 0.296 4 G HA3 -0.082 3.890 3.960 0.020 0.000 0.296 4 G C -1.764 173.140 174.900 0.006 0.000 1.685 4 G CA -0.213 44.895 45.100 0.012 0.000 0.936 4 G HN -0.077 8.216 8.290 0.005 0.000 0.714 5 S N 0.441 116.142 115.700 0.002 0.000 2.568 5 S HA 0.418 4.888 4.470 0.001 0.000 0.293 5 S C -0.708 173.890 174.600 -0.004 0.000 1.089 5 S CA -0.168 58.031 58.200 -0.002 0.000 0.945 5 S CB 2.198 65.395 63.200 -0.005 0.000 1.077 5 S HN 0.056 8.366 8.310 0.001 0.000 0.485 6 S N 0.834 116.532 115.700 -0.003 0.000 2.730 6 S HA 0.327 4.792 4.470 -0.008 0.000 0.284 6 S C -1.142 173.454 174.600 -0.007 0.000 1.153 6 S CA -0.131 58.066 58.200 -0.005 0.000 0.995 6 S CB 0.675 63.874 63.200 -0.000 0.000 1.058 6 S HN 0.166 8.475 8.310 -0.002 0.000 0.552 7 G N 0.639 109.434 108.800 -0.008 0.000 3.160 7 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.573 7 G HA3 -0.140 3.815 3.960 -0.008 0.000 0.573 7 G C -1.576 173.318 174.900 -0.011 0.000 1.286 7 G CA -0.699 44.396 45.100 -0.008 0.000 1.151 7 G HN -0.082 8.203 8.290 -0.008 0.000 0.555 8 Q N 1.180 120.976 119.800 -0.007 0.000 2.317 8 Q HA 0.406 4.739 4.340 -0.011 0.000 0.229 8 Q C -0.163 175.834 176.000 -0.004 0.000 0.984 8 Q CA -0.045 55.755 55.803 -0.006 0.000 0.911 8 Q CB 1.236 29.974 28.738 -0.000 0.000 1.217 8 Q HN -0.178 8.090 8.270 -0.004 0.000 0.501 9 K N -0.860 119.539 120.400 -0.002 0.000 2.578 9 K HA 0.199 4.520 4.320 0.001 0.000 0.287 9 K C -0.373 176.230 176.600 0.005 0.000 1.010 9 K CA -0.642 55.645 56.287 0.000 0.000 0.889 9 K CB 1.319 33.817 32.500 -0.003 0.000 1.514 9 K HN 0.123 8.372 8.250 -0.002 0.000 0.424 10 G N 1.140 109.944 108.800 0.006 0.000 2.572 10 G HA2 0.058 4.025 3.960 0.012 0.000 0.144 10 G HA3 0.058 4.023 3.960 0.009 0.000 0.144 10 G C -0.615 174.293 174.900 0.013 0.000 1.747 10 G CA 0.027 45.133 45.100 0.010 0.000 1.007 10 G HN 0.059 8.351 8.290 0.004 0.000 0.452 11 R N -0.842 119.666 120.500 0.014 0.000 2.836 11 R HA 0.203 4.554 4.340 0.018 0.000 0.269 11 R C -1.980 174.328 176.300 0.014 0.000 1.010 11 R CA -0.323 55.787 56.100 0.017 0.000 0.930 11 R CB 1.596 31.909 30.300 0.022 0.000 1.218 11 R HN -0.041 8.236 8.270 0.012 0.000 0.473 12 V N -0.789 119.134 119.914 0.015 0.000 2.777 12 V HA 0.207 4.334 4.120 0.011 0.000 0.306 12 V C -0.951 175.152 176.094 0.015 0.000 1.112 12 V CA -1.395 60.913 62.300 0.012 0.000 0.917 12 V CB 1.967 33.795 31.823 0.008 0.000 1.018 12 V HN 0.036 8.237 8.190 0.018 0.000 0.426 13 E N 6.684 126.892 120.200 0.014 0.000 1.964 13 E HA 0.045 4.407 4.350 0.019 0.000 0.264 13 E C -0.940 175.668 176.600 0.013 0.000 1.120 13 E CA -0.317 56.092 56.400 0.015 0.000 1.061 13 E CB -1.304 28.405 29.700 0.015 0.000 1.190 13 E HN 0.318 8.685 8.360 0.012 0.000 0.459 14 T N 2.826 117.388 114.554 0.014 0.000 2.881 14 T HA 0.123 4.479 4.350 0.010 0.000 0.291 14 T C -0.322 174.386 174.700 0.015 0.000 0.990 14 T CA -0.637 61.470 62.100 0.011 0.000 0.976 14 T CB 0.988 69.859 68.868 0.006 0.000 0.970 14 T HN -0.322 7.895 8.240 0.016 0.033 0.438 15 R N 4.636 125.145 120.500 0.015 0.000 3.465 15 R HA -0.442 3.910 4.340 0.020 0.000 0.615 15 R C -1.875 174.441 176.300 0.027 0.000 0.241 15 R CA 1.992 58.104 56.100 0.020 0.000 1.893 15 R CB 0.240 30.551 30.300 0.018 0.000 0.874 15 R HN 0.420 8.698 8.270 0.013 0.000 0.619 16 R N -2.060 118.461 120.500 0.034 0.000 2.569 16 R HA 0.214 4.579 4.340 0.041 0.000 0.293 16 R C -1.855 174.480 176.300 0.059 0.000 1.186 16 R CA -0.317 55.808 56.100 0.042 0.000 0.956 16 R CB 1.255 31.577 30.300 0.036 0.000 1.196 16 R HN 0.230 8.521 8.270 0.035 0.000 0.444 17 V N 4.474 124.433 119.914 0.075 0.000 2.501 17 V HA 0.295 4.641 4.120 0.128 -0.149 0.277 17 V C -2.460 173.733 176.094 0.165 0.000 1.004 17 V CA -0.511 61.862 62.300 0.120 0.000 0.862 17 V CB 2.388 34.271 31.823 0.101 0.000 1.035 17 V HN 0.273 8.503 8.190 0.067 0.000 0.448 18 V N 6.644 126.649 119.914 0.151 0.000 2.389 18 V HA 0.337 4.713 4.120 0.127 -0.180 0.264 18 V C -1.553 174.673 176.094 0.220 0.000 1.049 18 V CA -1.464 60.913 62.300 0.128 0.000 0.932 18 V CB 0.309 32.140 31.823 0.013 0.000 1.011 18 V HN 0.439 8.702 8.190 0.123 0.000 0.475 19 H N 10.534 129.701 119.070 0.162 0.000 2.580 19 H HA 0.415 5.187 4.556 0.115 -0.148 0.322 19 H C -1.253 174.004 175.328 -0.118 0.000 1.082 19 H CA -1.389 54.739 56.048 0.133 0.000 1.383 19 H CB 1.559 31.536 29.762 0.358 0.000 1.450 19 H HN 0.043 8.436 8.280 0.336 0.089 0.505 20 I N 6.690 127.061 120.570 -0.333 0.000 2.466 20 I HA 0.664 4.763 4.170 -0.487 -0.221 0.289 20 I C -1.582 174.396 176.117 -0.232 0.000 1.026 20 I CA -1.002 60.070 61.300 -0.381 0.000 1.078 20 I CB 2.366 40.189 38.000 -0.295 0.000 1.249 20 I HN 0.597 8.713 8.210 -0.157 0.000 0.429 21 M N 3.707 123.147 119.600 -0.266 0.000 2.791 21 M HA 0.803 5.528 4.480 0.028 -0.228 0.286 21 M C -0.144 176.128 176.300 -0.046 0.000 1.238 21 M CA -1.260 53.971 55.300 -0.115 0.000 0.762 21 M CB 3.780 36.233 32.600 -0.244 0.000 1.758 21 M HN 0.462 8.404 8.290 -0.397 0.109 0.447 22 D N -3.586 116.743 120.400 -0.119 0.000 3.077 22 D HA -0.380 4.195 4.640 -0.108 0.000 0.217 22 D C -0.756 175.533 176.300 -0.017 0.000 1.162 22 D CA 2.509 56.461 54.000 -0.080 0.000 0.943 22 D CB -1.092 39.685 40.800 -0.038 0.000 1.122 22 D HN 0.592 8.860 8.370 -0.170 0.000 0.413 23 F N -4.622 115.302 119.950 -0.043 0.000 2.404 23 F HA 0.344 4.890 4.527 0.031 0.000 0.339 23 F C -1.926 173.904 175.800 0.050 0.000 1.105 23 F CA -1.683 56.321 58.000 0.007 0.000 1.087 23 F CB 1.269 40.255 39.000 -0.023 0.000 1.143 23 F HN -0.848 7.263 8.300 -0.203 0.067 0.491 24 Q N 1.778 121.732 119.800 0.256 0.000 2.199 24 Q HA 0.043 4.501 4.340 -0.050 -0.148 0.205 24 Q C -0.833 175.402 176.000 0.390 0.000 1.001 24 Q CA -1.068 54.828 55.803 0.154 0.000 1.019 24 Q CB 2.149 30.934 28.738 0.078 0.000 1.132 24 Q HN 0.110 8.602 8.270 0.370 0.000 0.530 25 R N -2.344 118.275 120.500 0.198 0.000 2.930 25 R HA 0.238 4.902 4.340 0.541 0.000 0.257 25 R C -0.915 175.402 176.300 0.030 0.000 1.107 25 R CA -1.167 55.099 56.100 0.275 0.000 0.999 25 R CB 1.999 32.422 30.300 0.205 0.000 1.209 25 R HN 0.273 8.571 8.270 0.047 0.000 0.486 26 G N 0.247 109.120 108.800 0.122 0.000 2.168 26 G HA2 -0.057 3.882 3.960 -0.035 0.000 0.066 26 G HA3 -0.057 3.742 3.960 -0.269 0.000 0.066 26 G C -2.020 172.963 174.900 0.140 0.000 0.769 26 G CA 0.264 45.353 45.100 -0.019 0.000 1.176 26 G HN -0.091 8.358 8.290 0.265 0.000 0.423 27 K N 3.449 123.992 120.400 0.238 0.000 2.263 27 K HA 0.146 4.558 4.320 0.153 0.000 0.272 27 K C -0.999 175.790 176.600 0.314 0.000 1.033 27 K CA -0.686 55.741 56.287 0.233 0.000 0.884 27 K CB 0.392 32.987 32.500 0.158 0.000 1.107 27 K HN 0.101 8.473 8.250 0.203 0.000 0.460 28 N N 2.870 121.684 118.700 0.190 0.000 2.758 28 N HA -0.323 4.479 4.740 0.103 0.000 0.248 28 N C 0.147 175.761 175.510 0.172 0.000 1.076 28 N CA 0.704 53.834 53.050 0.133 0.000 0.696 28 N CB -1.101 37.397 38.487 0.018 0.000 0.979 28 N HN 0.709 9.180 8.380 0.151 0.000 0.550 29 L N -0.638 120.725 121.223 0.234 0.000 1.976 29 L HA -0.320 4.090 4.340 0.116 0.000 0.209 29 L C 1.189 178.104 176.870 0.075 0.000 1.071 29 L CA 3.356 58.321 54.840 0.208 0.000 0.746 29 L CB -0.332 41.933 42.059 0.343 0.000 0.890 29 L HN 0.106 8.487 8.230 0.251 0.000 0.432 30 R N -1.546 119.017 120.500 0.105 0.000 2.174 30 R HA -0.506 3.865 4.340 0.051 0.000 0.253 30 R C 1.809 178.113 176.300 0.007 0.000 1.165 30 R CA 3.688 59.831 56.100 0.071 0.000 0.984 30 R CB -0.741 29.636 30.300 0.130 0.000 0.873 30 R HN 0.172 8.528 8.270 0.143 0.000 0.456 31 Y N -1.909 118.339 120.300 -0.087 0.000 2.286 31 Y HA -0.215 4.266 4.550 -0.116 0.000 0.293 31 Y C 1.309 177.117 175.900 -0.153 0.000 1.124 31 Y CA 2.975 61.007 58.100 -0.113 0.000 1.178 31 Y CB -0.194 38.212 38.460 -0.091 0.000 1.010 31 Y HN -0.021 8.233 8.280 0.179 0.133 0.536 32 Q N -2.190 117.525 119.800 -0.141 0.000 2.135 32 Q HA -0.364 3.776 4.340 -0.332 0.000 0.204 32 Q C 1.790 177.585 176.000 -0.342 0.000 0.981 32 Q CA 2.997 58.609 55.803 -0.317 0.000 0.856 32 Q CB -0.310 28.137 28.738 -0.484 0.000 0.902 32 Q HN -0.062 8.111 8.270 0.008 0.102 0.425 33 L N -3.551 117.481 121.223 -0.318 0.000 2.127 33 L HA -0.123 4.021 4.340 -0.327 0.000 0.203 33 L C 2.341 179.046 176.870 -0.274 0.000 1.080 33 L CA 1.977 56.614 54.840 -0.337 0.000 0.768 33 L CB 0.278 42.060 42.059 -0.463 0.000 0.924 33 L HN -0.524 7.529 8.230 -0.267 0.017 0.444 34 L N -2.360 118.704 121.223 -0.264 0.000 2.265 34 L HA -0.380 3.860 4.340 -0.167 0.000 0.215 34 L C 1.519 178.226 176.870 -0.272 0.000 1.117 34 L CA 2.713 57.415 54.840 -0.231 0.000 0.782 34 L CB -0.670 41.254 42.059 -0.225 0.000 0.914 34 L HN -0.244 7.834 8.230 -0.254 0.000 0.441 35 Q N -0.099 119.437 119.800 -0.440 0.000 2.436 35 Q HA -0.200 3.901 4.340 -0.399 0.000 0.209 35 Q C 1.165 177.068 176.000 -0.161 0.000 0.965 35 Q CA 2.441 57.980 55.803 -0.441 0.000 0.910 35 Q CB -0.629 27.659 28.738 -0.750 0.000 0.980 35 Q HN 0.256 8.087 8.270 -0.522 0.126 0.491 36 L N -3.770 117.383 121.223 -0.117 0.000 2.492 36 L HA -0.022 4.387 4.340 0.116 0.000 0.223 36 L C 0.123 177.015 176.870 0.036 0.000 1.132 36 L CA 1.340 56.177 54.840 -0.005 0.000 0.850 36 L CB 0.566 42.564 42.059 -0.102 0.000 0.966 36 L HN -0.312 7.612 8.230 -0.192 0.191 0.454 37 V N -9.500 110.452 119.914 0.062 0.000 3.431 37 V HA 0.143 4.352 4.120 0.149 0.000 0.255 37 V C 1.736 177.938 176.094 0.180 0.000 1.403 37 V CA 0.754 63.129 62.300 0.124 0.000 1.101 37 V CB 1.324 33.134 31.823 -0.022 0.000 0.891 37 V HN -0.717 7.292 8.190 -0.023 0.167 0.446 38 E N 3.103 123.328 120.200 0.041 0.000 2.035 38 E HA -0.192 4.145 4.350 -0.021 0.000 0.204 38 E C -0.386 176.198 176.600 -0.027 0.000 1.025 38 E CA 5.133 61.520 56.400 -0.022 0.000 0.835 38 E CB -1.891 27.752 29.700 -0.095 0.000 0.764 38 E HN 0.422 8.668 8.360 -0.018 0.104 0.457 39 P HA -0.042 4.257 4.420 -0.201 0.000 0.239 39 P C -0.584 176.466 177.300 -0.417 0.000 1.184 39 P CA 1.314 64.251 63.100 -0.271 0.000 0.760 39 P CB -0.507 30.951 31.700 -0.403 0.000 0.884 40 F N -3.061 116.821 119.950 -0.112 0.000 2.717 40 F HA 0.198 4.668 4.527 -0.095 0.000 0.297 40 F C -0.391 175.375 175.800 -0.057 0.000 1.113 40 F CA 0.650 58.596 58.000 -0.090 0.000 1.319 40 F CB 1.966 40.913 39.000 -0.087 0.000 1.097 40 F HN 0.057 8.194 8.300 0.156 0.257 0.595 41 G N -4.179 104.678 108.800 0.095 0.000 2.441 41 G HA2 0.047 4.024 3.960 0.027 0.000 0.225 41 G HA3 0.047 4.046 3.960 0.065 0.000 0.225 41 G C -3.185 171.728 174.900 0.022 0.000 1.200 41 G CA 0.152 45.282 45.100 0.050 0.000 0.947 41 G HN -0.682 7.537 8.290 0.078 0.118 0.484 42 V N 0.305 120.229 119.914 0.018 0.000 2.732 42 V HA 0.425 4.543 4.120 -0.004 0.000 0.310 42 V C -1.474 174.622 176.094 0.004 0.000 1.053 42 V CA -1.904 60.398 62.300 0.005 0.000 0.957 42 V CB 2.504 34.329 31.823 0.003 0.000 1.018 42 V HN -0.407 7.962 8.190 0.024 -0.164 0.452 43 I N 5.511 126.075 120.570 -0.009 0.000 2.304 43 I HA 0.059 4.227 4.170 -0.004 0.000 0.291 43 I C -0.333 175.783 176.117 -0.002 0.000 1.018 43 I CA -0.690 60.602 61.300 -0.013 0.000 1.260 43 I CB -1.311 36.661 38.000 -0.046 0.000 1.390 43 I HN 0.275 8.476 8.210 -0.015 0.000 0.475 44 S N 9.327 125.034 115.700 0.013 0.000 2.412 44 S HA -0.009 4.468 4.470 0.012 0.000 0.223 44 S C -0.362 174.255 174.600 0.029 0.000 1.048 44 S CA 1.612 59.823 58.200 0.018 0.000 0.954 44 S CB 1.213 64.427 63.200 0.022 0.000 0.840 44 S HN 0.502 8.823 8.310 0.018 0.000 0.503 45 N N -1.814 116.915 118.700 0.048 0.000 2.864 45 N HA 0.192 4.995 4.740 0.104 0.000 0.247 45 N C -2.444 173.142 175.510 0.126 0.000 1.071 45 N CA 0.419 53.517 53.050 0.079 0.000 1.056 45 N CB 2.960 41.468 38.487 0.035 0.000 1.661 45 N HN -0.574 7.834 8.380 0.048 0.000 0.570 46 H N 1.827 120.881 119.070 -0.028 0.000 2.676 46 H HA 0.840 5.521 4.556 -0.004 -0.127 0.352 46 H C -1.594 173.714 175.328 -0.034 0.000 1.193 46 H CA -1.712 54.323 56.048 -0.023 0.000 1.243 46 H CB 3.365 33.107 29.762 -0.033 0.000 1.751 46 H HN 0.213 8.767 8.280 0.457 0.000 0.567 47 L N 0.270 121.298 121.223 -0.326 0.000 2.505 47 L HA 0.396 4.420 4.340 -0.527 0.000 0.266 47 L C -2.240 174.517 176.870 -0.188 0.000 0.954 47 L CA -0.202 54.432 54.840 -0.343 0.000 0.852 47 L CB 3.206 45.136 42.059 -0.215 0.000 1.282 47 L HN 0.522 8.695 8.230 -0.095 0.000 0.403 48 I N 3.585 124.038 120.570 -0.195 0.000 2.466 48 I HA 0.245 4.437 4.170 0.036 0.000 0.279 48 I C -0.149 175.993 176.117 0.042 0.000 1.033 48 I CA -1.749 59.539 61.300 -0.020 0.000 1.123 48 I CB 1.037 39.043 38.000 0.010 0.000 1.237 48 I HN 0.136 8.178 8.210 -0.281 0.000 0.460 49 L N 6.661 127.943 121.223 0.098 0.000 2.453 49 L HA -0.056 4.328 4.340 0.072 0.000 0.272 49 L C 0.493 177.411 176.870 0.080 0.000 1.182 49 L CA 0.270 55.166 54.840 0.094 0.000 0.858 49 L CB 0.160 42.295 42.059 0.127 0.000 1.120 49 L HN -0.084 8.223 8.230 0.128 0.000 0.474 50 N N 0.087 118.822 118.700 0.058 0.000 2.378 50 N HA 0.022 4.796 4.740 0.057 0.000 0.243 50 N C -0.122 175.408 175.510 0.034 0.000 1.137 50 N CA 0.168 53.246 53.050 0.048 0.000 0.862 50 N CB -0.127 38.384 38.487 0.040 0.000 1.116 50 N HN 0.229 8.640 8.380 0.053 0.000 0.499 51 K N -2.424 117.995 120.400 0.033 0.000 2.380 51 K HA 0.068 4.397 4.320 0.015 0.000 0.200 51 K C -1.322 175.278 176.600 -0.001 0.000 1.201 51 K CA 0.824 57.123 56.287 0.020 0.000 0.916 51 K CB 1.139 33.658 32.500 0.031 0.000 1.187 51 K HN 0.081 8.253 8.250 0.044 0.105 0.498 52 I N -4.158 116.407 120.570 -0.009 0.000 3.509 52 I HA 0.332 4.458 4.170 -0.073 0.000 0.311 52 I C -1.296 174.731 176.117 -0.150 0.000 1.178 52 I CA -2.653 58.610 61.300 -0.062 0.000 0.963 52 I CB 1.340 39.318 38.000 -0.037 0.000 1.352 52 I HN -0.648 7.572 8.210 0.016 0.000 0.482 53 N N 2.770 121.290 118.700 -0.299 0.000 3.091 53 N HA 0.088 4.243 4.740 -0.975 0.000 0.301 53 N C -1.568 173.595 175.510 -0.578 0.000 1.325 53 N CA 0.049 52.635 53.050 -0.774 0.000 1.143 53 N CB -1.330 36.657 38.487 -0.834 0.000 1.450 53 N HN 0.169 8.412 8.380 -0.228 0.000 0.542 54 E N -0.141 120.001 120.200 -0.097 0.000 2.155 54 E HA 0.502 5.071 4.350 0.145 -0.132 0.264 54 E C -2.502 174.137 176.600 0.065 0.000 0.886 54 E CA -0.843 55.606 56.400 0.082 0.000 0.752 54 E CB 2.792 32.550 29.700 0.097 0.000 1.133 54 E HN -0.681 7.548 8.360 -0.062 0.094 0.414 55 A N 4.146 126.919 122.820 -0.079 0.000 2.498 55 A HA 0.923 5.260 4.320 -0.175 -0.122 0.298 55 A C -2.483 174.702 177.584 -0.665 0.000 1.075 55 A CA -1.793 50.070 52.037 -0.290 0.000 0.714 55 A CB 4.054 22.910 19.000 -0.240 0.000 1.299 55 A HN 0.366 8.536 8.150 0.034 0.000 0.407 56 F N -2.071 117.929 119.950 0.084 0.000 2.561 56 F HA 0.699 5.493 4.527 0.123 -0.193 0.313 56 F C -1.320 174.495 175.800 0.024 0.000 1.126 56 F CA -1.516 56.533 58.000 0.082 0.000 0.918 56 F CB 3.948 43.012 39.000 0.107 0.000 1.199 56 F HN 0.665 8.988 8.300 0.037 0.000 0.444 57 I N 1.132 121.812 120.570 0.184 0.000 2.433 57 I HA 0.238 4.495 4.170 0.144 0.000 0.292 57 I C -1.968 174.212 176.117 0.105 0.000 1.001 57 I CA -0.900 60.471 61.300 0.119 0.000 1.119 57 I CB 3.411 41.439 38.000 0.046 0.000 1.289 57 I HN 0.540 8.862 8.210 0.187 0.000 0.438 58 E N 7.636 127.888 120.200 0.087 0.000 2.151 58 E HA 0.561 5.174 4.350 0.071 -0.220 0.275 58 E C -1.395 175.232 176.600 0.045 0.000 0.936 58 E CA -2.096 54.343 56.400 0.065 0.000 0.777 58 E CB 3.047 32.781 29.700 0.056 0.000 1.108 58 E HN 0.652 8.957 8.360 0.094 0.111 0.401 59 M N 4.352 123.975 119.600 0.038 0.000 2.471 59 M HA 0.398 5.041 4.480 0.025 -0.148 0.309 59 M C 0.606 176.922 176.300 0.026 0.000 1.186 59 M CA -1.926 53.391 55.300 0.029 0.000 1.008 59 M CB 1.825 34.442 32.600 0.029 0.000 1.551 59 M HN 0.488 8.803 8.290 0.042 0.000 0.477 60 A N -0.271 122.562 122.820 0.022 0.000 2.014 60 A HA -0.032 4.299 4.320 0.018 0.000 0.218 60 A C -0.037 177.559 177.584 0.020 0.000 1.163 60 A CA 1.417 53.465 52.037 0.019 0.000 0.652 60 A CB 0.679 19.687 19.000 0.014 0.000 0.808 60 A HN 0.130 8.293 8.150 0.021 0.000 0.449 61 T N -5.244 109.324 114.554 0.023 0.000 2.928 61 T HA 0.227 4.590 4.350 0.021 0.000 0.296 61 T C 0.437 175.154 174.700 0.027 0.000 1.000 61 T CA -1.476 60.639 62.100 0.023 0.000 0.989 61 T CB 2.173 71.054 68.868 0.022 0.000 1.005 61 T HN -0.734 7.637 8.240 0.025 -0.116 0.442 62 T N 5.279 119.849 114.554 0.026 0.000 2.802 62 T HA -0.514 3.854 4.350 0.029 0.000 0.269 62 T C 1.485 176.204 174.700 0.031 0.000 1.062 62 T CA 4.375 66.492 62.100 0.028 0.000 1.133 62 T CB -0.135 68.748 68.868 0.025 0.000 0.852 62 T HN 0.606 8.860 8.240 0.023 0.000 0.485 63 E N -1.371 118.848 120.200 0.032 0.000 2.118 63 E HA -0.334 4.038 4.350 0.038 0.000 0.195 63 E C 2.035 178.665 176.600 0.050 0.000 0.992 63 E CA 3.543 59.966 56.400 0.038 0.000 0.804 63 E CB -0.349 29.372 29.700 0.035 0.000 0.741 63 E HN 0.323 8.660 8.360 0.029 0.040 0.458 64 D N -0.138 120.292 120.400 0.050 0.000 2.087 64 D HA -0.196 4.504 4.640 0.100 0.000 0.201 64 D C 2.013 178.339 176.300 0.044 0.000 0.980 64 D CA 2.730 56.772 54.000 0.069 0.000 0.849 64 D CB -0.775 40.063 40.800 0.063 0.000 1.001 64 D HN 0.019 8.280 8.370 0.041 0.134 0.452 65 A N -0.024 122.808 122.820 0.019 0.000 1.896 65 A HA -0.458 3.835 4.320 -0.046 0.000 0.220 65 A C 2.276 179.845 177.584 -0.025 0.000 1.206 65 A CA 3.111 55.140 52.037 -0.013 0.000 0.647 65 A CB -0.942 18.066 19.000 0.014 0.000 0.828 65 A HN -0.529 7.638 8.150 0.028 0.000 0.455 66 Q N -2.490 117.316 119.800 0.011 0.000 2.112 66 Q HA -0.431 3.923 4.340 0.023 0.000 0.206 66 Q C 2.388 178.399 176.000 0.018 0.000 0.987 66 Q CA 3.063 58.879 55.803 0.021 0.000 0.858 66 Q CB -0.203 28.556 28.738 0.035 0.000 0.905 66 Q HN -0.066 8.217 8.270 0.022 0.000 0.420 67 A N -0.908 121.932 122.820 0.033 0.000 1.877 67 A HA -0.244 4.137 4.320 0.101 0.000 0.216 67 A C 1.735 179.283 177.584 -0.059 0.000 1.186 67 A CA 2.600 54.685 52.037 0.081 0.000 0.620 67 A CB -0.983 18.131 19.000 0.190 0.000 0.822 67 A HN -0.345 7.731 8.150 0.042 0.099 0.443 68 A N -2.580 120.027 122.820 -0.354 0.000 2.032 68 A HA -0.282 2.658 4.320 -2.301 0.000 0.221 68 A C 1.709 179.051 177.584 -0.403 0.000 1.165 68 A CA 2.703 54.159 52.037 -0.969 0.000 0.645 68 A CB -0.467 18.072 19.000 -0.770 0.000 0.807 68 A HN -0.298 7.659 8.150 -0.200 0.073 0.453 69 V N -2.724 117.106 119.914 -0.140 0.000 2.346 69 V HA -0.420 3.703 4.120 0.007 0.000 0.244 69 V C 2.060 178.225 176.094 0.118 0.000 1.037 69 V CA 4.207 66.516 62.300 0.014 0.000 1.029 69 V CB 0.033 31.884 31.823 0.046 0.000 0.663 69 V HN -0.591 7.387 8.190 -0.119 0.141 0.454 70 D N 0.309 120.768 120.400 0.098 0.000 2.354 70 D HA -0.303 4.402 4.640 0.109 0.000 0.216 70 D C 1.715 178.116 176.300 0.169 0.000 0.970 70 D CA 3.051 57.126 54.000 0.125 0.000 0.905 70 D CB 0.128 41.000 40.800 0.120 0.000 0.903 70 D HN -0.522 7.812 8.370 0.061 0.073 0.508 71 Y N -1.029 119.302 120.300 0.052 0.000 2.490 71 Y HA -0.137 4.484 4.550 0.119 0.000 0.285 71 Y C 0.786 176.737 175.900 0.084 0.000 1.117 71 Y CA 1.327 59.486 58.100 0.099 0.000 1.262 71 Y CB 0.684 39.248 38.460 0.173 0.000 1.043 71 Y HN -0.660 7.554 8.280 0.195 0.184 0.553 72 Y N 0.597 120.865 120.300 -0.054 0.000 2.448 72 Y HA 0.244 4.866 4.550 -0.177 -0.178 0.289 72 Y C 0.914 176.757 175.900 -0.095 0.000 1.114 72 Y CA 1.514 59.549 58.100 -0.110 0.000 1.235 72 Y CB 1.073 39.490 38.460 -0.071 0.000 1.045 72 Y HN 0.065 8.318 8.280 0.240 0.171 0.554 73 T N -0.846 113.566 114.554 -0.237 0.000 3.014 73 T HA -0.123 3.893 4.350 -0.556 0.000 0.263 73 T C 1.179 175.739 174.700 -0.233 0.000 1.078 73 T CA 2.226 64.148 62.100 -0.296 0.000 1.135 73 T CB 0.102 68.936 68.868 -0.057 0.000 0.895 73 T HN -0.562 7.687 8.240 0.014 0.000 0.480 74 T N -2.429 112.019 114.554 -0.178 0.000 3.039 74 T HA 0.111 4.387 4.350 -0.122 0.000 0.250 74 T C 0.358 174.926 174.700 -0.221 0.000 1.052 74 T CA 0.492 62.504 62.100 -0.146 0.000 1.125 74 T CB 1.124 69.957 68.868 -0.058 0.000 0.908 74 T HN -0.593 7.560 8.240 -0.146 0.000 0.473 75 T N 4.251 118.583 114.554 -0.371 0.000 2.861 75 T HA 0.482 4.656 4.350 -0.294 0.000 0.287 75 T C -2.798 171.651 174.700 -0.418 0.000 1.003 75 T CA -2.691 59.135 62.100 -0.456 0.000 0.977 75 T CB 1.996 70.382 68.868 -0.803 0.000 0.996 75 T HN -0.476 7.416 8.240 -0.398 0.109 0.448 76 P HA 0.011 4.333 4.420 -0.164 0.000 0.271 76 P C -1.289 175.968 177.300 -0.073 0.000 1.233 76 P CA -0.401 62.609 63.100 -0.149 0.000 0.764 76 P CB 0.225 31.870 31.700 -0.092 0.000 0.825 77 A N 5.524 128.359 122.820 0.025 0.000 2.527 77 A HA 0.128 4.510 4.320 0.104 0.000 0.313 77 A C -1.404 176.229 177.584 0.081 0.000 1.410 77 A CA -0.849 51.243 52.037 0.093 0.000 1.060 77 A CB 0.175 19.265 19.000 0.150 0.000 1.137 77 A HN 0.265 8.458 8.150 0.072 0.000 0.542 78 L N 4.376 125.642 121.223 0.072 0.000 2.255 78 L HA 0.232 4.769 4.340 0.075 -0.152 0.289 78 L C -0.410 176.504 176.870 0.074 0.000 1.046 78 L CA -0.735 54.148 54.840 0.072 0.000 0.816 78 L CB 0.135 42.233 42.059 0.065 0.000 1.197 78 L HN -0.010 8.265 8.230 0.076 0.000 0.427 79 V N 4.527 124.495 119.914 0.089 0.000 2.383 79 V HA 0.042 4.161 4.120 -0.003 0.000 0.275 79 V C 0.173 176.389 176.094 0.204 0.000 1.036 79 V CA 0.215 62.561 62.300 0.077 0.000 0.889 79 V CB 0.705 32.586 31.823 0.096 0.000 0.985 79 V HN 0.843 9.094 8.190 0.101 0.000 0.459 80 F N 4.659 124.653 119.950 0.075 0.000 2.825 80 F HA -0.456 4.179 4.527 0.074 -0.063 0.358 80 F C -0.221 175.612 175.800 0.056 0.000 0.639 80 F CA 1.403 59.446 58.000 0.071 0.000 1.153 80 F CB -1.191 37.854 39.000 0.076 0.000 1.610 80 F HN 0.445 8.798 8.300 -0.075 -0.099 0.305 81 G N -5.957 102.970 108.800 0.211 0.000 2.284 81 G HA2 -0.335 3.691 3.960 0.111 0.000 0.201 81 G HA3 -0.335 3.709 3.960 0.140 0.000 0.201 81 G C -0.799 174.167 174.900 0.109 0.000 0.998 81 G CA -0.305 44.879 45.100 0.140 0.000 0.651 81 G HN 0.177 8.473 8.290 0.172 0.097 0.489 82 K N 1.444 121.920 120.400 0.128 0.000 2.156 82 K HA 0.658 5.020 4.320 0.071 0.000 0.250 82 K C -2.880 173.773 176.600 0.089 0.000 0.955 82 K CA -3.572 52.771 56.287 0.093 0.000 0.855 82 K CB 0.348 32.900 32.500 0.087 0.000 1.101 82 K HN -0.283 7.919 8.250 0.178 0.155 0.434 83 P HA 0.146 4.758 4.420 0.069 -0.151 0.272 83 P C -0.363 176.978 177.300 0.069 0.000 1.223 83 P CA -0.208 62.932 63.100 0.065 0.000 0.784 83 P CB 0.774 32.504 31.700 0.050 0.000 0.923 84 V N -5.315 114.642 119.914 0.073 0.000 3.069 84 V HA 0.354 4.494 4.120 0.032 0.000 0.312 84 V C -1.700 174.387 176.094 -0.012 0.000 1.369 84 V CA -3.317 59.006 62.300 0.039 0.000 1.047 84 V CB 2.997 34.854 31.823 0.056 0.000 1.098 84 V HN -0.390 7.854 8.190 0.090 0.000 0.473 85 R N -0.666 119.733 120.500 -0.168 0.000 2.686 85 R HA 0.317 4.392 4.340 -0.443 0.000 0.286 85 R C -2.126 173.732 176.300 -0.737 0.000 0.969 85 R CA -1.248 54.576 56.100 -0.459 0.000 0.898 85 R CB 3.480 33.530 30.300 -0.418 0.000 1.183 85 R HN 0.286 8.475 8.270 -0.136 0.000 0.456 86 V N 3.185 122.358 119.914 -1.236 0.000 2.686 86 V HA 0.798 4.709 4.120 -0.671 -0.194 0.306 86 V C -1.177 174.391 176.094 -0.876 0.000 1.065 86 V CA -1.436 60.314 62.300 -0.915 0.000 0.894 86 V CB 2.922 34.389 31.823 -0.592 0.000 1.004 86 V HN 0.344 7.402 8.190 -1.887 0.000 0.424 87 H N 4.340 123.255 119.070 -0.259 0.000 2.949 87 H HA 0.322 4.809 4.556 -0.114 0.000 0.356 87 H C -1.434 173.897 175.328 0.005 0.000 1.212 87 H CA -1.986 54.003 56.048 -0.098 0.000 1.136 87 H CB 4.363 34.116 29.762 -0.015 0.000 1.869 87 H HN 0.694 8.703 8.280 -0.282 0.102 0.556 88 L N 1.482 122.813 121.223 0.181 0.000 2.504 88 L HA 0.246 4.655 4.340 0.114 0.000 0.249 88 L C -1.003 175.938 176.870 0.118 0.000 1.120 88 L CA -0.252 54.660 54.840 0.119 0.000 0.997 88 L CB -1.154 40.949 42.059 0.074 0.000 1.349 88 L HN 0.326 8.666 8.230 0.182 0.000 0.439 89 S N 3.612 119.411 115.700 0.165 0.000 2.633 89 S HA 0.153 4.672 4.470 0.082 0.000 0.257 89 S C -1.444 173.190 174.600 0.056 0.000 1.265 89 S CA 0.572 58.839 58.200 0.112 0.000 0.980 89 S CB 1.230 64.514 63.200 0.139 0.000 1.017 89 S HN 0.144 8.592 8.310 0.231 0.000 0.577 90 Q N -2.486 117.316 119.800 0.004 0.000 3.825 90 Q HA 0.242 4.588 4.340 0.010 0.000 0.218 90 Q C -2.096 173.869 176.000 -0.059 0.000 0.882 90 Q CA -0.513 55.283 55.803 -0.011 0.000 0.766 90 Q CB 0.221 28.955 28.738 -0.006 0.000 1.497 90 Q HN 0.059 8.316 8.270 -0.022 0.000 0.428 91 K N -1.158 119.188 120.400 -0.089 0.000 2.263 91 K HA 0.185 4.415 4.320 -0.150 0.000 0.249 91 K C -1.446 175.115 176.600 -0.065 0.000 1.076 91 K CA -0.708 55.475 56.287 -0.173 0.000 0.884 91 K CB 1.254 33.532 32.500 -0.369 0.000 1.394 91 K HN -0.421 7.794 8.250 -0.059 0.000 0.476 92 Y N -1.147 119.064 120.300 -0.149 0.000 2.947 92 Y HA -0.204 4.283 4.550 -0.105 0.000 0.124 92 Y C 0.384 176.243 175.900 -0.068 0.000 1.908 92 Y CA 0.138 58.169 58.100 -0.115 0.000 0.975 92 Y CB -1.977 36.403 38.460 -0.135 0.000 1.591 92 Y HN 0.360 8.411 8.280 -0.382 0.000 0.340 93 K N -0.095 120.347 120.400 0.071 0.000 2.066 93 K HA -0.411 3.924 4.320 0.025 0.000 0.221 93 K C 0.959 177.593 176.600 0.057 0.000 1.056 93 K CA 2.718 59.031 56.287 0.043 0.000 0.950 93 K CB 0.009 32.523 32.500 0.023 0.000 0.726 93 K HN -0.075 8.189 8.250 0.022 0.000 0.456 94 R N -2.900 117.642 120.500 0.069 0.000 2.734 94 R HA 0.136 4.499 4.340 0.037 0.000 0.268 94 R C -0.320 175.997 176.300 0.029 0.000 1.785 94 R CA -0.805 55.321 56.100 0.043 0.000 1.461 94 R CB -0.767 29.550 30.300 0.028 0.000 1.308 94 R HN -0.302 8.022 8.270 0.089 0.000 0.586 95 I N 1.415 121.983 120.570 -0.004 0.000 2.227 95 I HA -0.464 3.565 4.170 -0.234 0.000 0.250 95 I C 0.374 176.440 176.117 -0.086 0.000 1.087 95 I CA 2.843 64.063 61.300 -0.134 0.000 1.352 95 I CB 0.281 38.168 38.000 -0.189 0.000 1.043 95 I HN 0.244 8.467 8.210 0.021 0.000 0.425 96 K N -3.056 117.325 120.400 -0.032 0.000 2.527 96 K HA 0.165 4.474 4.320 -0.019 0.000 0.260 96 K C -1.897 174.703 176.600 0.001 0.000 0.937 96 K CA -0.941 55.337 56.287 -0.015 0.000 0.826 96 K CB 3.197 35.692 32.500 -0.009 0.000 1.359 96 K HN -0.422 7.793 8.250 -0.017 0.025 0.434 97 S N 0.872 116.574 115.700 0.004 0.000 2.726 97 S HA 0.348 4.823 4.470 0.008 0.000 0.308 97 S C 0.036 174.641 174.600 0.007 0.000 1.115 97 S CA -0.880 57.324 58.200 0.007 0.000 0.965 97 S CB 1.293 64.498 63.200 0.008 0.000 1.145 97 S HN 0.044 8.355 8.310 0.002 0.000 0.532 98 G N 0.670 109.474 108.800 0.007 0.000 2.562 98 G HA2 0.377 4.341 3.960 0.007 0.000 0.275 98 G HA3 0.377 4.341 3.960 0.007 0.000 0.275 98 G C -1.476 173.427 174.900 0.006 0.000 1.196 98 G CA -1.499 43.605 45.100 0.007 0.000 0.908 98 G HN 0.118 8.413 8.290 0.008 0.000 0.524 99 P HA -0.012 4.412 4.420 0.006 0.000 0.234 99 P C -0.748 176.555 177.300 0.005 0.000 1.167 99 P CA 0.167 63.270 63.100 0.006 0.000 0.763 99 P CB 0.595 32.299 31.700 0.006 0.000 0.835 100 S N 0.047 115.750 115.700 0.005 0.000 2.498 100 S HA -0.027 4.446 4.470 0.004 0.000 0.314 100 S C -0.284 174.319 174.600 0.005 0.000 1.141 100 S CA 0.643 58.846 58.200 0.005 0.000 1.087 100 S CB -0.766 62.437 63.200 0.004 0.000 1.178 100 S HN -0.471 7.757 8.310 0.005 0.086 0.533 101 S N 4.605 120.308 115.700 0.004 0.000 2.742 101 S HA 0.041 4.513 4.470 0.004 0.000 0.159 101 S C -0.487 174.115 174.600 0.004 0.000 0.676 101 S CA 0.299 58.501 58.200 0.004 0.000 0.897 101 S CB 0.550 63.754 63.200 0.005 0.000 1.530 101 S HN -0.150 8.162 8.310 0.004 0.000 0.465 102 G N 0.000 108.802 108.800 0.004 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 102 G CA 0.000 45.102 45.100 0.003 0.000 0.502 102 G HN 0.000 8.292 8.290 0.003 0.000 0.925