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 1uxs_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.314 176.300 0.023 0.000 1.140 0 M CA 0.000 55.306 55.300 0.009 0.000 0.988 0 M CB 0.000 32.611 32.600 0.018 0.000 1.302 1 I N 4.111 124.688 120.570 0.012 0.000 2.496 1 I HA 0.202 4.432 4.170 0.101 0.000 0.285 1 I C -0.017 176.139 176.117 0.064 0.000 1.080 1 I CA 0.329 61.645 61.300 0.025 0.000 1.404 1 I CB 0.983 38.984 38.000 0.002 0.000 1.403 1 I HN 0.730 nan 8.210 nan 0.000 0.539 2 Q N 6.382 126.242 119.800 0.101 0.000 2.348 2 Q HA 0.609 5.009 4.340 0.101 0.000 0.271 2 Q C -0.818 175.290 176.000 0.180 0.000 1.067 2 Q CA -0.933 54.978 55.803 0.180 0.000 0.839 2 Q CB 2.944 31.788 28.738 0.177 0.000 1.354 2 Q HN 0.485 nan 8.270 nan 0.000 0.447 3 R N 0.592 121.240 120.500 0.248 0.000 2.532 3 R HA 0.373 4.773 4.340 0.101 0.000 0.297 3 R C -0.758 175.630 176.300 0.147 0.000 0.984 3 R CA -0.526 55.684 56.100 0.183 0.000 0.884 3 R CB 2.222 32.630 30.300 0.178 0.000 1.182 3 R HN 0.457 nan 8.270 nan 0.000 0.442 4 T N 3.815 118.415 114.554 0.076 0.000 2.913 4 T HA 0.268 4.678 4.350 0.101 0.000 0.297 4 T C -2.145 172.525 174.700 -0.050 0.000 1.029 4 T CA -1.653 60.430 62.100 -0.029 0.000 1.104 4 T CB 0.688 69.570 68.868 0.024 0.000 0.964 4 T HN 0.304 nan 8.240 nan 0.000 0.532 5 P HA 0.185 nan 4.420 nan 0.000 0.271 5 P C -0.696 176.599 177.300 -0.008 0.000 1.216 5 P CA -0.201 62.860 63.100 -0.065 0.000 0.771 5 P CB 0.427 31.935 31.700 -0.319 0.000 0.864 6 K N 2.883 123.314 120.400 0.052 0.000 2.295 6 K HA 0.448 4.828 4.320 0.101 0.000 0.270 6 K C 0.139 176.760 176.600 0.035 0.000 1.011 6 K CA -0.201 56.114 56.287 0.046 0.000 0.953 6 K CB 0.363 32.901 32.500 0.063 0.000 0.956 6 K HN 0.445 nan 8.250 nan 0.000 0.477 7 I N 2.086 122.691 120.570 0.058 0.000 2.534 7 I HA 0.184 4.414 4.170 0.101 0.000 0.288 7 I C -0.808 175.401 176.117 0.154 0.000 1.077 7 I CA -0.710 60.640 61.300 0.084 0.000 1.051 7 I CB 2.039 40.066 38.000 0.045 0.000 1.234 7 I HN 0.441 nan 8.210 nan 0.000 0.425 8 Q N 5.100 125.055 119.800 0.258 0.000 2.347 8 Q HA 0.683 5.083 4.340 0.101 0.000 0.271 8 Q C -1.408 174.871 176.000 0.464 0.000 1.064 8 Q CA -0.919 55.090 55.803 0.343 0.000 0.800 8 Q CB 3.706 32.650 28.738 0.342 0.000 1.304 8 Q HN 0.402 nan 8.270 nan 0.000 0.438 9 V N 3.218 123.385 119.914 0.421 0.000 2.448 9 V HA 0.661 4.841 4.120 0.101 0.000 0.295 9 V C -1.040 175.378 176.094 0.541 0.000 1.025 9 V CA -0.708 61.794 62.300 0.336 0.000 0.859 9 V CB 0.505 32.480 31.823 0.253 0.000 0.988 9 V HN 0.782 nan 8.190 nan 0.000 0.431 10 Y N 1.475 121.913 120.300 0.230 0.000 2.741 10 Y HA 0.752 5.362 4.550 0.099 0.000 0.339 10 Y C -0.425 175.534 175.900 0.099 0.000 1.226 10 Y CA -1.230 57.060 58.100 0.316 0.000 1.072 10 Y CB 0.853 39.449 38.460 0.226 0.000 1.331 10 Y HN 0.572 nan 8.280 nan 0.000 0.453 11 S N 0.752 116.656 115.700 0.340 0.000 2.651 11 S HA 0.479 5.010 4.470 0.101 0.000 0.291 11 S C 0.699 175.418 174.600 0.199 0.000 1.141 11 S CA -0.580 57.709 58.200 0.148 0.000 1.027 11 S CB 2.286 65.694 63.200 0.346 0.000 1.043 11 S HN 1.018 nan 8.310 nan 0.000 0.530 12 R N 0.378 120.912 120.500 0.057 0.000 2.075 12 R HA -0.043 4.357 4.340 0.101 0.000 0.232 12 R C -0.020 176.209 176.300 -0.119 0.000 1.126 12 R CA 1.232 57.276 56.100 -0.093 0.000 0.963 12 R CB -0.123 29.995 30.300 -0.303 0.000 0.858 12 R HN 0.756 nan 8.270 nan 0.000 0.435 13 H N -0.669 118.514 119.070 0.188 0.000 2.670 13 H HA 0.368 4.985 4.556 0.101 0.000 0.361 13 H C -2.368 173.068 175.328 0.179 0.000 1.169 13 H CA -3.149 52.989 56.048 0.150 0.000 1.198 13 H CB 1.162 30.994 29.762 0.117 0.000 1.700 13 H HN -0.002 nan 8.280 nan 0.000 0.542 14 P HA 0.042 nan 4.420 nan 0.000 0.262 14 P C -0.502 176.933 177.300 0.225 0.000 1.182 14 P CA 0.003 63.237 63.100 0.224 0.000 0.761 14 P CB 0.295 32.083 31.700 0.147 0.000 0.795 15 A N 3.101 126.083 122.820 0.269 0.000 2.488 15 A HA 0.179 4.559 4.320 0.101 0.000 0.249 15 A C 0.292 177.962 177.584 0.144 0.000 1.083 15 A CA 0.167 52.363 52.037 0.265 0.000 0.768 15 A CB -0.270 19.004 19.000 0.457 0.000 1.017 15 A HN 0.595 nan 8.150 nan 0.000 0.496 16 E N 2.796 123.047 120.200 0.084 0.000 2.241 16 E HA 0.181 4.591 4.350 0.101 0.000 0.263 16 E C -1.025 175.584 176.600 0.015 0.000 0.882 16 E CA -0.848 55.579 56.400 0.045 0.000 0.769 16 E CB 0.743 30.459 29.700 0.028 0.000 1.185 16 E HN 0.739 nan 8.360 nan 0.000 0.415 17 N N 2.142 120.858 118.700 0.026 0.000 2.412 17 N HA 0.098 4.899 4.740 0.101 0.000 0.258 17 N C 0.827 176.331 175.510 -0.011 0.000 1.236 17 N CA 1.588 54.647 53.050 0.014 0.000 0.882 17 N CB 1.082 39.589 38.487 0.033 0.000 1.066 17 N HN 0.891 nan 8.380 nan 0.000 0.465 18 G N 1.076 109.855 108.800 -0.036 0.000 2.175 18 G HA2 -0.277 3.743 3.960 0.101 0.000 0.244 18 G HA3 -0.277 3.743 3.960 0.101 0.000 0.244 18 G C 0.179 175.044 174.900 -0.057 0.000 0.982 18 G CA 0.191 45.268 45.100 -0.039 0.000 0.641 18 G HN 0.616 nan 8.290 nan 0.000 0.527 19 K N 1.034 121.387 120.400 -0.078 0.000 2.274 19 K HA 0.595 4.975 4.320 0.101 0.000 0.262 19 K C 0.469 176.992 176.600 -0.129 0.000 0.961 19 K CA -0.167 56.076 56.287 -0.073 0.000 0.833 19 K CB 1.238 33.715 32.500 -0.038 0.000 1.102 19 K HN 0.119 nan 8.250 nan 0.000 0.436 20 S N 2.954 118.588 115.700 -0.110 0.000 2.563 20 S HA 0.069 4.599 4.470 0.101 0.000 0.284 20 S C -0.275 174.262 174.600 -0.104 0.000 1.331 20 S CA 0.062 58.172 58.200 -0.151 0.000 1.047 20 S CB 0.209 63.346 63.200 -0.106 0.000 0.859 20 S HN 0.790 nan 8.310 nan 0.000 0.514 21 N N 1.107 119.700 118.700 -0.178 0.000 3.364 21 N HA 0.473 5.274 4.740 0.101 0.000 0.294 21 N C -2.133 173.347 175.510 -0.050 0.000 1.562 21 N CA -0.534 52.512 53.050 -0.006 0.000 0.862 21 N CB 0.665 39.102 38.487 -0.083 0.000 1.691 21 N HN 0.497 nan 8.380 nan 0.000 0.572 22 F N 0.786 120.819 119.950 0.139 0.000 2.540 22 F HA 0.521 5.109 4.527 0.101 0.000 0.317 22 F C -0.178 175.525 175.800 -0.162 0.000 1.104 22 F CA -0.754 57.277 58.000 0.051 0.000 0.913 22 F CB 1.662 40.624 39.000 -0.064 0.000 1.170 22 F HN 0.225 nan 8.300 nan 0.000 0.450 23 L N 4.835 125.802 121.223 -0.427 0.000 2.272 23 L HA 0.544 4.944 4.340 0.101 0.000 0.289 23 L C -0.999 175.595 176.870 -0.460 0.000 1.032 23 L CA -0.206 54.066 54.840 -0.946 0.000 0.810 23 L CB 0.422 41.489 42.059 -1.654 0.000 1.205 23 L HN 0.452 nan 8.230 nan 0.000 0.422 24 N N 3.694 122.076 118.700 -0.531 0.000 2.321 24 N HA 0.427 5.228 4.740 0.101 0.000 0.299 24 N C -1.475 173.802 175.510 -0.388 0.000 1.048 24 N CA -0.321 52.454 53.050 -0.459 0.000 0.836 24 N CB 1.941 39.877 38.487 -0.919 0.000 1.269 24 N HN 0.620 nan 8.380 nan 0.000 0.486 25 c N 3.456 122.018 118.600 -0.063 0.000 2.346 25 c HA 0.449 5.079 4.570 0.101 0.000 0.326 25 c C -1.069 173.205 174.090 0.306 0.000 1.224 25 c CA -0.731 55.652 56.329 0.091 0.000 1.408 25 c CB -1.115 41.428 42.510 0.056 0.000 2.089 25 c HN 0.674 nan 8.230 nan 0.000 0.456 26 Y N 6.722 127.179 120.300 0.263 0.000 2.342 26 Y HA 0.595 5.205 4.550 0.099 0.000 0.338 26 Y C -0.149 175.921 175.900 0.283 0.000 0.965 26 Y CA -0.669 57.630 58.100 0.330 0.000 1.159 26 Y CB 1.267 39.980 38.460 0.422 0.000 1.157 26 Y HN 0.664 nan 8.280 nan 0.000 0.486 27 V N 3.559 123.459 119.914 -0.024 0.000 2.459 27 V HA 0.945 5.125 4.120 0.101 0.000 0.295 27 V C -0.512 175.593 176.094 0.018 0.000 1.029 27 V CA -0.308 61.974 62.300 -0.030 0.000 0.874 27 V CB 0.891 32.686 31.823 -0.047 0.000 0.985 27 V HN 0.847 nan 8.190 nan 0.000 0.438 28 S N 1.652 117.408 115.700 0.094 0.000 2.625 28 S HA 0.833 5.363 4.470 0.101 0.000 0.271 28 S C 0.547 175.285 174.600 0.229 0.000 1.161 28 S CA 0.017 58.285 58.200 0.112 0.000 0.820 28 S CB 1.225 64.298 63.200 -0.212 0.000 1.137 28 S HN 2.655 nan 8.310 nan 0.000 0.470 29 G N 0.386 109.257 108.800 0.118 0.000 2.160 29 G HA2 -0.173 3.848 3.960 0.101 0.000 0.251 29 G HA3 -0.173 3.848 3.960 0.101 0.000 0.251 29 G C -0.265 174.730 174.900 0.158 0.000 1.008 29 G CA 0.614 45.777 45.100 0.106 0.000 0.724 29 G HN 1.707 nan 8.290 nan 0.000 0.514 30 F N -1.338 118.675 119.950 0.105 0.000 2.507 30 F HA 0.919 5.511 4.527 0.110 0.000 0.327 30 F C -0.069 175.909 175.800 0.297 0.000 1.068 30 F CA -2.076 55.965 58.000 0.068 0.000 0.965 30 F CB 1.361 40.248 39.000 -0.189 0.000 1.192 30 F HN 0.142 nan 8.300 nan 0.000 0.476 31 H N 1.169 120.489 119.070 0.417 0.000 3.086 31 H HA 0.402 5.009 4.556 0.086 0.000 0.353 31 H C -2.786 172.824 175.328 0.470 0.000 1.134 31 H CA -1.508 54.805 56.048 0.441 0.000 1.248 31 H CB 2.930 32.836 29.762 0.239 0.000 1.878 31 H HN 0.497 nan 8.280 nan 0.000 0.527 32 P HA 0.033 nan 4.420 nan 0.000 0.286 32 P C 0.406 177.819 177.300 0.189 0.000 1.293 32 P CA -0.186 63.047 63.100 0.223 0.000 0.770 32 P CB 0.880 32.650 31.700 0.117 0.000 1.206 33 S N -2.563 112.996 115.700 -0.236 0.000 2.470 33 S HA 0.001 4.532 4.470 0.101 0.000 0.225 33 S C 0.517 175.103 174.600 -0.023 0.000 1.006 33 S CA 0.173 58.100 58.200 -0.455 0.000 0.934 33 S CB -0.761 61.651 63.200 -1.314 0.000 0.778 33 S HN 0.299 nan 8.310 nan 0.000 0.517 34 D N 1.575 121.941 120.400 -0.056 0.000 2.390 34 D HA 0.502 5.202 4.640 0.101 0.000 0.249 34 D C -0.455 175.831 176.300 -0.023 0.000 1.144 34 D CA 0.360 54.326 54.000 -0.056 0.000 0.880 34 D CB 1.100 41.844 40.800 -0.093 0.000 1.182 34 D HN 0.403 nan 8.370 nan 0.000 0.451 35 I N 0.716 121.262 120.570 -0.041 0.000 2.828 35 I HA 0.143 4.373 4.170 0.101 0.000 0.295 35 I C -1.515 174.540 176.117 -0.103 0.000 1.459 35 I CA -0.605 60.643 61.300 -0.088 0.000 1.015 35 I CB 2.250 40.096 38.000 -0.256 0.000 1.345 35 I HN 0.168 nan 8.210 nan 0.000 0.449 36 E N 6.022 126.141 120.200 -0.135 0.000 2.176 36 E HA 0.673 5.083 4.350 0.101 0.000 0.267 36 E C -1.974 174.475 176.600 -0.252 0.000 0.893 36 E CA -0.620 55.693 56.400 -0.145 0.000 0.761 36 E CB 2.041 31.682 29.700 -0.098 0.000 1.133 36 E HN 0.390 nan 8.360 nan 0.000 0.409 37 V N 4.653 124.329 119.914 -0.397 0.000 2.577 37 V HA 0.350 4.530 4.120 0.101 0.000 0.303 37 V C -0.838 175.003 176.094 -0.422 0.000 1.042 37 V CA -0.942 61.009 62.300 -0.582 0.000 0.872 37 V CB 1.916 32.959 31.823 -1.299 0.000 0.998 37 V HN 0.721 nan 8.190 nan 0.000 0.423 38 D N 4.131 124.384 120.400 -0.244 0.000 2.342 38 D HA 0.607 5.307 4.640 0.101 0.000 0.243 38 D C -0.610 175.629 176.300 -0.103 0.000 1.019 38 D CA -0.323 53.597 54.000 -0.134 0.000 0.864 38 D CB 2.881 43.633 40.800 -0.079 0.000 1.315 38 D HN 0.296 nan 8.370 nan 0.000 0.468 39 L N 1.560 122.749 121.223 -0.056 0.000 2.309 39 L HA 0.496 4.897 4.340 0.101 0.000 0.282 39 L C -0.218 176.653 176.870 0.002 0.000 1.036 39 L CA -0.725 54.097 54.840 -0.030 0.000 0.806 39 L CB 1.039 43.072 42.059 -0.042 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.404 124.645 121.223 0.029 0.000 2.362 40 L HA 0.567 4.967 4.340 0.101 0.000 0.271 40 L C -0.399 176.488 176.870 0.029 0.000 1.002 40 L CA -0.683 54.170 54.840 0.021 0.000 0.818 40 L CB 2.206 44.268 42.059 0.004 0.000 1.298 40 L HN 0.530 nan 8.230 nan 0.000 0.420 41 K N 3.103 123.473 120.400 -0.050 0.000 2.450 41 K HA 0.283 4.663 4.320 0.101 0.000 0.257 41 K C -0.422 176.059 176.600 -0.199 0.000 0.953 41 K CA -0.504 55.628 56.287 -0.258 0.000 0.844 41 K CB 0.788 33.194 32.500 -0.157 0.000 1.103 41 K HN 0.651 nan 8.250 nan 0.000 0.429 42 N N 3.232 121.791 118.700 -0.235 0.000 2.716 42 N HA -0.235 4.565 4.740 0.101 0.000 0.250 42 N C 0.565 176.033 175.510 -0.069 0.000 1.033 42 N CA 1.561 54.536 53.050 -0.125 0.000 0.727 42 N CB -1.157 37.265 38.487 -0.109 0.000 0.950 42 N HN 1.120 nan 8.380 nan 0.000 0.541 43 G N -1.226 107.541 108.800 -0.055 0.000 2.217 43 G HA2 -0.308 3.712 3.960 0.101 0.000 0.246 43 G HA3 -0.308 3.712 3.960 0.101 0.000 0.246 43 G C -0.185 174.699 174.900 -0.026 0.000 0.990 43 G CA 0.556 45.638 45.100 -0.030 0.000 0.627 43 G HN 0.549 nan 8.290 nan 0.000 0.522 44 E N 0.268 120.450 120.200 -0.031 0.000 2.204 44 E HA 0.489 4.900 4.350 0.101 0.000 0.276 44 E C 0.297 176.888 176.600 -0.015 0.000 0.974 44 E CA -0.971 55.416 56.400 -0.021 0.000 0.815 44 E CB 1.524 31.211 29.700 -0.021 0.000 1.119 44 E HN 0.307 nan 8.360 nan 0.000 0.393 45 R N 2.762 123.255 120.500 -0.011 0.000 2.449 45 R HA 0.095 4.495 4.340 0.101 0.000 0.296 45 R C -0.298 176.003 176.300 0.002 0.000 1.047 45 R CA -0.073 56.023 56.100 -0.007 0.000 1.018 45 R CB 0.175 30.469 30.300 -0.011 0.000 0.962 45 R HN 0.475 nan 8.270 nan 0.000 0.428 46 I N 4.326 124.902 120.570 0.010 0.000 2.496 46 I HA 0.006 4.237 4.170 0.101 0.000 0.285 46 I C 0.596 176.717 176.117 0.006 0.000 1.080 46 I CA 0.269 61.580 61.300 0.018 0.000 1.404 46 I CB 1.006 39.025 38.000 0.032 0.000 1.403 46 I HN 0.566 nan 8.210 nan 0.000 0.539 47 E N 6.153 126.356 120.200 0.005 0.000 2.349 47 E HA 0.180 4.591 4.350 0.101 0.000 0.265 47 E C -0.120 176.473 176.600 -0.010 0.000 1.064 47 E CA -0.562 55.837 56.400 -0.002 0.000 0.886 47 E CB 0.572 30.271 29.700 -0.002 0.000 1.036 47 E HN 0.396 nan 8.360 nan 0.000 0.413 48 K N -0.785 119.605 120.400 -0.016 0.000 3.230 48 K HA -0.163 4.217 4.320 0.101 0.000 0.285 48 K C -0.478 176.083 176.600 -0.065 0.000 1.196 48 K CA -0.007 56.259 56.287 -0.036 0.000 0.838 48 K CB -1.834 30.648 32.500 -0.030 0.000 1.262 48 K HN 0.249 nan 8.250 nan 0.000 0.492 49 V N 1.679 121.562 119.914 -0.051 0.000 2.673 49 V HA -0.058 4.122 4.120 0.101 0.000 0.303 49 V C 1.057 177.044 176.094 -0.178 0.000 1.046 49 V CA 0.729 62.978 62.300 -0.085 0.000 1.126 49 V CB 0.863 32.696 31.823 0.017 0.000 0.934 49 V HN 0.164 nan 8.190 nan 0.000 0.487 50 E N 2.827 122.764 120.200 -0.439 0.000 2.232 50 E HA 0.675 5.085 4.350 0.101 0.000 0.264 50 E C -1.146 175.008 176.600 -0.743 0.000 0.973 50 E CA -0.704 55.306 56.400 -0.649 0.000 0.849 50 E CB 1.882 31.105 29.700 -0.795 0.000 1.198 50 E HN 0.969 nan 8.360 nan 0.000 0.407 51 H N -2.370 116.412 119.070 -0.481 0.000 3.016 51 H HA 0.407 5.024 4.556 0.100 0.000 0.362 51 H C -0.786 174.474 175.328 -0.114 0.000 1.233 51 H CA -1.125 54.653 56.048 -0.451 0.000 1.124 51 H CB 0.588 29.713 29.762 -1.060 0.000 1.850 51 H HN 0.402 nan 8.280 nan 0.000 0.549 52 S N 0.455 116.285 115.700 0.215 0.000 2.600 52 S HA 0.140 4.670 4.470 0.101 0.000 0.265 52 S C -0.277 174.440 174.600 0.195 0.000 1.325 52 S CA -0.686 57.634 58.200 0.199 0.000 1.002 52 S CB 0.392 63.707 63.200 0.191 0.000 0.921 52 S HN 0.656 nan 8.310 nan 0.000 0.554 53 D N 0.867 121.338 120.400 0.118 0.000 2.350 53 D HA 0.204 4.904 4.640 0.101 0.000 0.249 53 D C 0.107 176.416 176.300 0.015 0.000 1.119 53 D CA -0.375 53.671 54.000 0.077 0.000 0.886 53 D CB 0.666 41.496 40.800 0.050 0.000 1.195 53 D HN 0.493 nan 8.370 nan 0.000 0.437 54 L N 2.117 123.340 121.223 -0.001 0.000 2.601 54 L HA 0.020 4.420 4.340 0.101 0.000 0.277 54 L C 0.237 177.090 176.870 -0.029 0.000 1.219 54 L CA 1.102 55.931 54.840 -0.019 0.000 0.915 54 L CB 0.071 42.120 42.059 -0.017 0.000 1.160 54 L HN 0.268 nan 8.230 nan 0.000 0.494 55 S N 3.651 119.233 115.700 -0.195 0.000 2.794 55 S HA 0.897 5.427 4.470 0.101 0.000 0.299 55 S C -1.181 173.217 174.600 -0.337 0.000 1.179 55 S CA -0.400 57.598 58.200 -0.337 0.000 0.838 55 S CB 0.951 63.840 63.200 -0.519 0.000 1.206 55 S HN 0.543 nan 8.310 nan 0.000 0.523 56 F N -0.787 119.003 119.950 -0.266 0.000 2.686 56 F HA 0.815 5.372 4.527 0.050 0.000 0.311 56 F C -0.322 175.539 175.800 0.101 0.000 1.128 56 F CA -0.919 56.989 58.000 -0.153 0.000 0.946 56 F CB 0.825 39.608 39.000 -0.362 0.000 1.336 56 F HN 0.382 nan 8.300 nan 0.000 0.457 57 S N 0.489 116.393 115.700 0.339 0.000 2.713 57 S HA 0.320 4.851 4.470 0.101 0.000 0.277 57 S C 0.890 175.506 174.600 0.026 0.000 1.168 57 S CA -0.868 57.431 58.200 0.165 0.000 0.994 57 S CB 1.280 64.546 63.200 0.109 0.000 1.054 57 S HN 0.714 nan 8.310 nan 0.000 0.555 58 K N 0.923 121.265 120.400 -0.096 0.000 2.152 58 K HA -0.141 4.239 4.320 0.101 0.000 0.206 58 K C 0.929 177.276 176.600 -0.422 0.000 1.048 58 K CA 1.577 57.714 56.287 -0.251 0.000 0.933 58 K CB -0.238 32.157 32.500 -0.175 0.000 0.721 58 K HN 0.622 nan 8.250 nan 0.000 0.447 59 D N -1.613 118.642 120.400 -0.241 0.000 2.328 59 D HA -0.121 4.579 4.640 0.101 0.000 0.226 59 D C -0.099 176.147 176.300 -0.090 0.000 1.066 59 D CA -0.033 53.848 54.000 -0.198 0.000 0.861 59 D CB -0.408 40.361 40.800 -0.052 0.000 0.912 59 D HN 0.419 nan 8.370 nan 0.000 0.521 60 W N -0.168 121.091 121.300 -0.068 0.000 1.277 60 W HA -0.294 4.419 4.660 0.088 0.000 0.236 60 W C 0.474 176.773 176.519 -0.367 0.000 0.973 60 W CA 0.440 57.616 57.345 -0.282 0.000 0.390 60 W CB -2.275 26.972 29.460 -0.356 0.000 1.977 60 W HN 0.186 nan 8.180 nan 0.000 1.223 61 S N 0.965 116.666 115.700 0.002 0.000 2.585 61 S HA 0.561 5.091 4.470 0.101 0.000 0.273 61 S C -0.213 174.228 174.600 -0.266 0.000 1.339 61 S CA -0.509 57.657 58.200 -0.057 0.000 1.028 61 S CB 0.806 64.031 63.200 0.042 0.000 0.906 61 S HN 0.066 nan 8.310 nan 0.000 0.528 62 F N 1.508 121.252 119.950 -0.342 0.000 2.370 62 F HA 0.582 5.149 4.527 0.067 0.000 0.324 62 F C 0.231 175.695 175.800 -0.560 0.000 1.116 62 F CA -0.587 57.071 58.000 -0.570 0.000 1.123 62 F CB 0.837 39.247 39.000 -0.983 0.000 1.238 62 F HN 0.765 nan 8.300 nan 0.000 0.536 63 Y N -0.517 119.751 120.300 -0.054 0.000 2.571 63 Y HA 0.845 5.460 4.550 0.109 0.000 0.341 63 Y C -2.052 173.988 175.900 0.234 0.000 1.076 63 Y CA -1.841 56.304 58.100 0.074 0.000 1.029 63 Y CB 1.219 39.712 38.460 0.054 0.000 1.308 63 Y HN 0.474 nan 8.280 nan 0.000 0.461 64 L N 3.227 124.717 121.223 0.445 0.000 2.466 64 L HA 0.537 4.937 4.340 0.101 0.000 0.258 64 L C -1.751 175.405 176.870 0.477 0.000 0.973 64 L CA -1.059 54.004 54.840 0.372 0.000 0.826 64 L CB 2.634 44.891 42.059 0.329 0.000 1.372 64 L HN 0.741 nan 8.230 nan 0.000 0.409 65 L N 1.968 123.446 121.223 0.425 0.000 2.313 65 L HA 0.561 4.962 4.340 0.101 0.000 0.283 65 L C -1.407 175.663 176.870 0.334 0.000 1.013 65 L CA 0.007 55.127 54.840 0.467 0.000 0.816 65 L CB 1.094 43.386 42.059 0.389 0.000 1.236 65 L HN 0.266 nan 8.230 nan 0.000 0.419 66 Y N 5.305 125.774 120.300 0.283 0.000 2.387 66 Y HA 0.633 5.242 4.550 0.100 0.000 0.336 66 Y C -0.612 175.396 175.900 0.179 0.000 1.067 66 Y CA -0.127 58.080 58.100 0.179 0.000 1.114 66 Y CB 1.505 40.011 38.460 0.077 0.000 1.208 66 Y HN 0.595 nan 8.280 nan 0.000 0.458 67 Y N -0.910 119.460 120.300 0.116 0.000 2.609 67 Y HA 0.770 5.379 4.550 0.098 0.000 0.336 67 Y C -1.013 174.929 175.900 0.069 0.000 1.129 67 Y CA -1.250 56.875 58.100 0.043 0.000 1.040 67 Y CB 1.812 40.286 38.460 0.023 0.000 1.310 67 Y HN 0.541 nan 8.280 nan 0.000 0.460 68 T N 0.769 115.418 114.554 0.159 0.000 2.885 68 T HA 0.304 4.715 4.350 0.101 0.000 0.322 68 T C -1.624 173.065 174.700 -0.017 0.000 1.387 68 T CA -0.730 61.409 62.100 0.064 0.000 1.041 68 T CB 1.552 70.386 68.868 -0.058 0.000 1.287 68 T HN 0.809 nan 8.240 nan 0.000 0.491 69 E N 2.056 122.127 120.200 -0.214 0.000 2.373 69 E HA 0.486 4.896 4.350 0.101 0.000 0.267 69 E C -0.741 175.765 176.600 -0.156 0.000 1.032 69 E CA -0.090 55.974 56.400 -0.561 0.000 0.889 69 E CB 0.547 29.906 29.700 -0.569 0.000 0.984 69 E HN 0.433 nan 8.360 nan 0.000 0.425 70 F N -1.113 118.572 119.950 -0.442 0.000 2.668 70 F HA 0.435 5.023 4.527 0.102 0.000 0.309 70 F C -1.212 174.419 175.800 -0.281 0.000 1.117 70 F CA -1.296 56.498 58.000 -0.343 0.000 0.951 70 F CB 1.220 39.910 39.000 -0.516 0.000 1.323 70 F HN 0.051 nan 8.300 nan 0.000 0.451 71 T N 4.501 118.798 114.554 -0.429 0.000 2.893 71 T HA 0.448 4.858 4.350 0.101 0.000 0.324 71 T C -2.796 171.629 174.700 -0.458 0.000 1.082 71 T CA -1.123 60.698 62.100 -0.466 0.000 0.983 71 T CB 1.028 69.782 68.868 -0.190 0.000 1.005 71 T HN 0.437 nan 8.240 nan 0.000 0.475 72 P HA 0.242 nan 4.420 nan 0.000 0.269 72 P C -0.101 177.200 177.300 0.001 0.000 1.209 72 P CA -0.129 62.813 63.100 -0.263 0.000 0.776 72 P CB 0.636 32.227 31.700 -0.181 0.000 0.876 73 T N -2.616 112.036 114.554 0.162 0.000 2.864 73 T HA 0.264 4.674 4.350 0.101 0.000 0.289 73 T C 1.058 175.846 174.700 0.146 0.000 1.082 73 T CA -0.688 61.483 62.100 0.119 0.000 1.009 73 T CB 1.572 70.499 68.868 0.098 0.000 1.234 73 T HN 0.391 nan 8.240 nan 0.000 0.526 74 E N 0.582 120.838 120.200 0.093 0.000 2.085 74 E HA -0.218 4.192 4.350 0.101 0.000 0.194 74 E C 1.870 178.523 176.600 0.088 0.000 0.994 74 E CA 1.742 58.190 56.400 0.079 0.000 0.801 74 E CB -0.025 29.704 29.700 0.048 0.000 0.743 74 E HN 0.687 nan 8.360 nan 0.000 0.453 75 K N -0.362 120.088 120.400 0.082 0.000 2.308 75 K HA 0.040 4.420 4.320 0.101 0.000 0.197 75 K C -0.094 176.545 176.600 0.066 0.000 1.049 75 K CA 0.104 56.428 56.287 0.061 0.000 0.991 75 K CB 0.271 32.794 32.500 0.038 0.000 0.836 75 K HN -0.086 nan 8.250 nan 0.000 0.500 76 D N 2.974 123.433 120.400 0.099 0.000 2.389 76 D HA 0.087 4.788 4.640 0.101 0.000 0.247 76 D C -0.674 175.653 176.300 0.046 0.000 1.128 76 D CA 0.367 54.382 54.000 0.025 0.000 0.884 76 D CB 1.181 42.015 40.800 0.057 0.000 1.194 76 D HN 0.202 nan 8.370 nan 0.000 0.441 77 E N 1.742 121.877 120.200 -0.108 0.000 2.151 77 E HA 0.304 4.714 4.350 0.101 0.000 0.275 77 E C -0.773 175.712 176.600 -0.191 0.000 0.936 77 E CA -0.597 55.801 56.400 -0.004 0.000 0.777 77 E CB 1.285 30.989 29.700 0.006 0.000 1.108 77 E HN 0.344 nan 8.360 nan 0.000 0.401 78 Y N 0.713 121.175 120.300 0.271 0.000 2.509 78 Y HA 0.703 5.313 4.550 0.100 0.000 0.341 78 Y C 0.192 176.195 175.900 0.172 0.000 1.038 78 Y CA -0.691 57.515 58.100 0.177 0.000 1.089 78 Y CB 2.188 40.712 38.460 0.106 0.000 1.241 78 Y HN 0.602 nan 8.280 nan 0.000 0.468 79 A N 0.356 123.312 122.820 0.226 0.000 2.599 79 A HA 0.669 5.049 4.320 0.101 0.000 0.290 79 A C -1.923 175.706 177.584 0.076 0.000 1.101 79 A CA -0.742 51.386 52.037 0.151 0.000 0.674 79 A CB 1.090 20.148 19.000 0.097 0.000 1.277 79 A HN 0.828 nan 8.150 nan 0.000 0.419 80 c N 0.565 119.196 118.600 0.052 0.000 2.408 80 c HA 0.840 5.470 4.570 0.101 0.000 0.321 80 c C -0.037 174.041 174.090 -0.021 0.000 1.245 80 c CA -0.460 55.866 56.329 -0.004 0.000 1.523 80 c CB 0.532 43.041 42.510 -0.001 0.000 2.178 80 c HN 0.908 nan 8.230 nan 0.000 0.488 81 R N 4.471 124.937 120.500 -0.057 0.000 2.387 81 R HA 0.769 5.169 4.340 0.101 0.000 0.314 81 R C -1.629 174.604 176.300 -0.111 0.000 0.958 81 R CA -0.327 55.735 56.100 -0.064 0.000 0.846 81 R CB 1.317 31.585 30.300 -0.054 0.000 1.147 81 R HN 0.660 nan 8.270 nan 0.000 0.447 82 V N 4.535 124.390 119.914 -0.099 0.000 2.487 82 V HA 0.367 4.547 4.120 0.101 0.000 0.298 82 V C -0.620 175.419 176.094 -0.092 0.000 1.028 82 V CA -0.963 61.256 62.300 -0.134 0.000 0.860 82 V CB 1.721 33.459 31.823 -0.141 0.000 0.991 82 V HN 0.729 nan 8.190 nan 0.000 0.427 83 N N 2.590 121.233 118.700 -0.095 0.000 2.314 83 N HA 0.545 5.345 4.740 0.101 0.000 0.304 83 N C -1.244 174.257 175.510 -0.014 0.000 1.073 83 N CA -0.380 52.641 53.050 -0.050 0.000 0.822 83 N CB 1.582 40.037 38.487 -0.054 0.000 1.280 83 N HN 0.893 nan 8.380 nan 0.000 0.489 84 H N 1.502 120.510 119.070 -0.104 0.000 3.042 84 H HA 0.159 4.773 4.556 0.097 0.000 0.346 84 H C 0.087 175.389 175.328 -0.042 0.000 1.294 84 H CA -0.471 55.520 56.048 -0.094 0.000 1.141 84 H CB 1.631 31.318 29.762 -0.125 0.000 1.872 84 H HN 0.267 nan 8.280 nan 0.000 0.541 85 V N 3.021 122.666 119.914 -0.449 0.000 2.568 85 V HA -0.221 3.960 4.120 0.101 0.000 0.253 85 V C 2.091 178.176 176.094 -0.015 0.000 1.072 85 V CA 3.062 65.237 62.300 -0.208 0.000 1.084 85 V CB -0.623 31.054 31.823 -0.242 0.000 0.676 85 V HN 0.907 nan 8.190 nan 0.000 0.469 86 T N -1.911 112.748 114.554 0.175 0.000 3.072 86 T HA 0.104 4.514 4.350 0.101 0.000 0.266 86 T C 0.589 175.359 174.700 0.116 0.000 1.127 86 T CA 0.373 62.590 62.100 0.195 0.000 1.107 86 T CB -0.426 68.614 68.868 0.286 0.000 0.910 86 T HN 0.381 nan 8.240 nan 0.000 0.513 87 L N 2.261 123.542 121.223 0.096 0.000 2.296 87 L HA 0.410 4.811 4.340 0.101 0.000 0.286 87 L C 1.563 178.447 176.870 0.024 0.000 1.023 87 L CA -0.688 54.183 54.840 0.051 0.000 0.812 87 L CB 1.802 43.888 42.059 0.044 0.000 1.223 87 L HN 0.162 nan 8.230 nan 0.000 0.421 88 S N 1.664 117.375 115.700 0.018 0.000 2.428 88 S HA -0.062 4.468 4.470 0.101 0.000 0.230 88 S C 0.469 175.070 174.600 0.002 0.000 1.014 88 S CA 0.210 58.415 58.200 0.008 0.000 0.957 88 S CB -0.076 63.129 63.200 0.009 0.000 0.784 88 S HN 0.747 nan 8.310 nan 0.000 0.499 89 Q N 0.006 119.807 119.800 0.002 0.000 2.456 89 Q HA 0.653 5.053 4.340 0.101 0.000 0.284 89 Q C -3.458 172.539 176.000 -0.005 0.000 1.061 89 Q CA -2.684 53.117 55.803 -0.003 0.000 0.799 89 Q CB 0.796 29.532 28.738 -0.003 0.000 1.445 89 Q HN -0.048 nan 8.270 nan 0.000 0.411 90 P HA 0.020 nan 4.420 nan 0.000 0.266 90 P C -1.216 176.075 177.300 -0.015 0.000 1.195 90 P CA 0.016 63.103 63.100 -0.020 0.000 0.768 90 P CB 0.471 32.154 31.700 -0.028 0.000 0.838 91 K N 3.326 123.714 120.400 -0.020 0.000 2.211 91 K HA 0.412 4.792 4.320 0.101 0.000 0.275 91 K C -0.636 175.956 176.600 -0.013 0.000 1.024 91 K CA -0.460 55.819 56.287 -0.012 0.000 0.887 91 K CB 0.283 32.776 32.500 -0.013 0.000 1.084 91 K HN 0.415 nan 8.250 nan 0.000 0.463 92 I N 4.732 125.303 120.570 0.000 0.000 2.354 92 I HA 0.225 4.456 4.170 0.101 0.000 0.292 92 I C -0.733 175.401 176.117 0.028 0.000 0.989 92 I CA -1.098 60.208 61.300 0.009 0.000 1.188 92 I CB 1.867 39.873 38.000 0.010 0.000 1.342 92 I HN 0.248 nan 8.210 nan 0.000 0.457 93 V N 6.783 126.722 119.914 0.043 0.000 2.409 93 V HA 0.314 4.494 4.120 0.101 0.000 0.291 93 V C 0.057 176.214 176.094 0.105 0.000 1.020 93 V CA -0.971 61.371 62.300 0.070 0.000 0.848 93 V CB 1.555 33.427 31.823 0.081 0.000 0.990 93 V HN 0.631 nan 8.190 nan 0.000 0.430 94 K N 3.198 123.665 120.400 0.111 0.000 2.218 94 K HA 0.186 4.566 4.320 0.101 0.000 0.276 94 K C -0.492 176.244 176.600 0.228 0.000 1.022 94 K CA -0.481 55.898 56.287 0.154 0.000 0.946 94 K CB 1.141 33.703 32.500 0.105 0.000 1.000 94 K HN 0.678 nan 8.250 nan 0.000 0.468 95 W N 4.190 125.550 121.300 0.101 0.000 2.308 95 W HA -0.021 4.699 4.660 0.100 0.000 0.324 95 W C -0.364 176.232 176.519 0.128 0.000 1.387 95 W CA 0.227 57.643 57.345 0.119 0.000 1.250 95 W CB 0.257 29.800 29.460 0.139 0.000 1.257 95 W HN 0.435 nan 8.180 nan 0.000 0.554 96 D N 5.796 125.941 120.400 -0.424 0.000 2.481 96 D HA 0.150 4.850 4.640 0.101 0.000 0.246 96 D C 1.329 177.141 176.300 -0.813 0.000 1.109 96 D CA -0.595 53.077 54.000 -0.547 0.000 0.845 96 D CB 1.184 41.866 40.800 -0.196 0.000 1.160 96 D HN 0.656 nan 8.370 nan 0.000 0.534 97 R N 2.240 122.110 120.500 -1.050 0.000 2.241 97 R HA -0.043 4.358 4.340 0.101 0.000 0.224 97 R C -0.235 175.963 176.300 -0.170 0.000 1.101 97 R CA 0.860 56.584 56.100 -0.627 0.000 0.995 97 R CB 0.082 30.079 30.300 -0.505 0.000 0.870 97 R HN 0.151 nan 8.270 nan 0.000 0.463 98 D N 0.310 120.608 120.400 -0.170 0.000 2.325 98 D HA 0.202 4.902 4.640 0.101 0.000 0.225 98 D C 0.320 176.604 176.300 -0.026 0.000 1.096 98 D CA 0.489 54.451 54.000 -0.063 0.000 0.844 98 D CB 0.312 41.074 40.800 -0.063 0.000 0.925 98 D HN 0.311 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.594 119.600 -0.011 0.000 2.572 99 M HA 0.000 4.540 4.480 0.101 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.617 32.600 0.029 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411