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 1n5a_1_K DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.184 176.117 0.111 0.000 1.063 1 I CA 0.000 61.334 61.300 0.057 0.000 1.566 1 I CB 0.000 38.022 38.000 0.036 0.000 1.214 2 Q N 2.667 122.550 119.800 0.137 0.000 2.423 2 Q HA 0.626 4.966 4.340 0.000 0.000 0.278 2 Q C -1.378 174.743 176.000 0.200 0.000 1.097 2 Q CA -1.197 54.749 55.803 0.239 0.000 0.809 2 Q CB 2.685 31.582 28.738 0.265 0.000 1.391 2 Q HN 0.227 nan 8.270 nan 0.000 0.428 3 K N 1.411 121.964 120.400 0.255 0.000 2.274 3 K HA 0.325 4.646 4.320 0.000 0.000 0.262 3 K C -0.530 176.161 176.600 0.151 0.000 0.961 3 K CA -0.534 55.855 56.287 0.170 0.000 0.833 3 K CB 2.014 34.608 32.500 0.157 0.000 1.102 3 K HN 0.721 nan 8.250 nan 0.000 0.436 4 T N 2.106 116.716 114.554 0.094 0.000 2.869 4 T HA 0.262 4.612 4.350 0.000 0.000 0.295 4 T C -2.160 172.541 174.700 0.002 0.000 0.987 4 T CA -1.623 60.497 62.100 0.034 0.000 1.109 4 T CB 0.545 69.444 68.868 0.052 0.000 0.932 4 T HN 0.288 nan 8.240 nan 0.000 0.518 5 P HA 0.168 nan 4.420 nan 0.000 0.271 5 P C -0.809 176.494 177.300 0.006 0.000 1.216 5 P CA -0.340 62.746 63.100 -0.024 0.000 0.771 5 P CB 0.600 32.164 31.700 -0.227 0.000 0.864 6 Q N 2.442 122.268 119.800 0.043 0.000 2.278 6 Q HA 0.453 4.793 4.340 0.000 0.000 0.257 6 Q C -0.070 175.948 176.000 0.030 0.000 0.928 6 Q CA -0.562 55.260 55.803 0.032 0.000 0.932 6 Q CB 1.246 30.002 28.738 0.030 0.000 1.221 6 Q HN 0.417 nan 8.270 nan 0.000 0.434 7 I N 1.439 122.034 120.570 0.042 0.000 2.493 7 I HA 0.289 4.459 4.170 0.000 0.000 0.298 7 I C 0.137 176.332 176.117 0.130 0.000 0.998 7 I CA -0.346 60.993 61.300 0.067 0.000 1.137 7 I CB 1.563 39.584 38.000 0.036 0.000 1.310 7 I HN 0.273 nan 8.210 nan 0.000 0.445 8 Q N 4.002 123.935 119.800 0.222 0.000 2.337 8 Q HA 0.685 5.025 4.340 0.000 0.000 0.270 8 Q C -1.647 174.588 176.000 0.392 0.000 1.043 8 Q CA -0.774 55.223 55.803 0.323 0.000 0.794 8 Q CB 3.142 32.116 28.738 0.392 0.000 1.281 8 Q HN 0.434 nan 8.270 nan 0.000 0.446 9 V N 4.311 124.451 119.914 0.376 0.000 2.407 9 V HA 0.554 4.674 4.120 0.000 0.000 0.291 9 V C -1.258 175.086 176.094 0.417 0.000 1.018 9 V CA -0.659 61.793 62.300 0.254 0.000 0.842 9 V CB 0.533 32.474 31.823 0.196 0.000 0.996 9 V HN 0.712 nan 8.190 nan 0.000 0.426 10 Y N 1.806 122.159 120.300 0.087 0.000 2.656 10 Y HA 0.780 5.330 4.550 0.000 0.000 0.334 10 Y C -0.175 175.685 175.900 -0.067 0.000 1.179 10 Y CA -1.348 56.843 58.100 0.153 0.000 1.050 10 Y CB 1.084 39.632 38.460 0.147 0.000 1.308 10 Y HN 0.527 nan 8.280 nan 0.000 0.456 11 S N 1.387 117.162 115.700 0.124 0.000 2.610 11 S HA 0.361 4.832 4.470 0.000 0.000 0.273 11 S C 0.899 175.545 174.600 0.076 0.000 1.274 11 S CA -0.394 57.797 58.200 -0.015 0.000 1.023 11 S CB 1.883 65.194 63.200 0.186 0.000 0.962 11 S HN 1.057 nan 8.310 nan 0.000 0.523 12 R N 1.129 121.584 120.500 -0.074 0.000 2.075 12 R HA -0.036 4.304 4.340 0.000 0.000 0.232 12 R C 0.125 176.239 176.300 -0.310 0.000 1.126 12 R CA 1.027 56.995 56.100 -0.220 0.000 0.963 12 R CB -0.175 29.883 30.300 -0.403 0.000 0.858 12 R HN 0.812 nan 8.270 nan 0.000 0.435 13 H N 0.348 119.470 119.070 0.087 0.000 2.616 13 H HA 0.330 4.886 4.556 0.000 0.000 0.353 13 H C -2.341 173.062 175.328 0.124 0.000 1.170 13 H CA -2.712 53.384 56.048 0.082 0.000 1.212 13 H CB 1.360 31.150 29.762 0.047 0.000 1.653 13 H HN 0.135 nan 8.280 nan 0.000 0.537 14 P HA 0.012 nan 4.420 nan 0.000 0.264 14 P C -2.481 174.947 177.300 0.212 0.000 1.193 14 P CA -0.880 62.340 63.100 0.199 0.000 0.763 14 P CB -0.085 31.698 31.700 0.139 0.000 0.810 15 P HA 0.207 nan 4.420 nan 0.000 0.275 15 P C -0.504 176.902 177.300 0.177 0.000 1.227 15 P CA 0.243 63.519 63.100 0.293 0.000 0.781 15 P CB 1.232 33.279 31.700 0.578 0.000 0.906 16 E N 2.254 122.521 120.200 0.112 0.000 2.291 16 E HA 0.167 4.518 4.350 0.000 0.000 0.276 16 E C -0.831 175.791 176.600 0.036 0.000 0.896 16 E CA -0.710 55.730 56.400 0.066 0.000 0.774 16 E CB 1.106 30.828 29.700 0.036 0.000 1.227 16 E HN 0.301 nan 8.360 nan 0.000 0.413 17 N N 1.936 120.666 118.700 0.049 0.000 2.454 17 N HA 0.118 4.859 4.740 0.000 0.000 0.260 17 N C 0.877 176.388 175.510 0.002 0.000 1.218 17 N CA 1.737 54.809 53.050 0.037 0.000 0.904 17 N CB 1.190 39.709 38.487 0.054 0.000 1.065 17 N HN 0.903 nan 8.380 nan 0.000 0.462 18 G N 1.423 110.209 108.800 -0.023 0.000 2.241 18 G HA2 -0.285 3.676 3.960 0.000 0.000 0.244 18 G HA3 -0.285 3.676 3.960 0.000 0.000 0.244 18 G C 0.268 175.132 174.900 -0.059 0.000 0.998 18 G CA 0.136 45.217 45.100 -0.032 0.000 0.621 18 G HN 0.590 nan 8.290 nan 0.000 0.519 19 K N 1.735 122.090 120.400 -0.075 0.000 2.211 19 K HA 0.530 4.850 4.320 0.000 0.000 0.275 19 K C -2.357 174.155 176.600 -0.145 0.000 1.024 19 K CA -2.178 54.058 56.287 -0.086 0.000 0.887 19 K CB 1.259 33.724 32.500 -0.059 0.000 1.084 19 K HN -0.005 nan 8.250 nan 0.000 0.463 20 P HA -0.031 nan 4.420 nan 0.000 0.265 20 P C -0.943 176.279 177.300 -0.130 0.000 1.187 20 P CA 0.181 63.194 63.100 -0.144 0.000 0.766 20 P CB 0.514 32.168 31.700 -0.077 0.000 0.820 21 N N 1.619 120.228 118.700 -0.150 0.000 3.106 21 N HA 0.450 5.190 4.740 0.000 0.000 0.253 21 N C -1.749 173.860 175.510 0.165 0.000 1.506 21 N CA -0.504 52.552 53.050 0.009 0.000 0.876 21 N CB 1.163 39.597 38.487 -0.088 0.000 1.452 21 N HN 0.110 nan 8.380 nan 0.000 0.542 22 I N 1.394 122.103 120.570 0.233 0.000 2.569 22 I HA 0.405 4.576 4.170 0.000 0.000 0.296 22 I C -0.717 175.369 176.117 -0.051 0.000 1.028 22 I CA -0.924 60.465 61.300 0.147 0.000 1.082 22 I CB 2.241 40.258 38.000 0.028 0.000 1.264 22 I HN 0.352 nan 8.210 nan 0.000 0.429 23 L N 6.612 127.617 121.223 -0.363 0.000 2.307 23 L HA 0.515 4.856 4.340 0.000 0.000 0.284 23 L C -0.727 175.838 176.870 -0.509 0.000 1.023 23 L CA -0.078 54.285 54.840 -0.794 0.000 0.810 23 L CB 0.983 42.199 42.059 -1.406 0.000 1.231 23 L HN 0.476 nan 8.230 nan 0.000 0.423 24 N N 3.017 121.345 118.700 -0.620 0.000 2.361 24 N HA 0.374 5.115 4.740 0.000 0.000 0.302 24 N C -1.418 173.822 175.510 -0.450 0.000 1.074 24 N CA -0.338 52.385 53.050 -0.545 0.000 0.850 24 N CB 1.954 39.903 38.487 -0.898 0.000 1.228 24 N HN 0.588 nan 8.380 nan 0.000 0.491 25 c N 3.829 122.316 118.600 -0.189 0.000 2.294 25 c HA 0.351 4.922 4.570 0.000 0.000 0.319 25 c C -0.742 173.425 174.090 0.129 0.000 1.164 25 c CA -0.745 55.560 56.329 -0.041 0.000 1.497 25 c CB -1.694 40.792 42.510 -0.041 0.000 2.061 25 c HN 0.597 nan 8.230 nan 0.000 0.438 26 Y N 5.614 125.967 120.300 0.088 0.000 2.452 26 Y HA 0.538 5.089 4.550 0.000 0.000 0.348 26 Y C -0.249 175.760 175.900 0.182 0.000 0.985 26 Y CA -0.243 57.970 58.100 0.188 0.000 1.214 26 Y CB 0.901 39.553 38.460 0.320 0.000 1.136 26 Y HN 0.503 nan 8.280 nan 0.000 0.523 27 V N 7.066 126.998 119.914 0.030 0.000 2.334 27 V HA 0.423 4.544 4.120 0.000 0.000 0.281 27 V C 0.140 176.260 176.094 0.042 0.000 1.016 27 V CA -0.390 61.918 62.300 0.012 0.000 0.832 27 V CB 0.954 32.793 31.823 0.027 0.000 0.999 27 V HN 0.872 nan 8.190 nan 0.000 0.439 28 T N 1.263 115.781 114.554 -0.059 0.000 2.883 28 T HA 0.597 4.947 4.350 0.000 0.000 0.284 28 T C 0.036 174.805 174.700 0.115 0.000 1.041 28 T CA -0.556 61.528 62.100 -0.027 0.000 1.007 28 T CB 1.583 70.277 68.868 -0.290 0.000 1.220 28 T HN 0.342 nan 8.240 nan 0.000 0.552 29 Q N -0.410 119.398 119.800 0.014 0.000 2.475 29 Q HA -0.116 4.224 4.340 0.000 0.000 0.280 29 Q C -0.633 175.430 176.000 0.105 0.000 1.234 29 Q CA 0.967 56.788 55.803 0.029 0.000 0.873 29 Q CB -2.401 26.359 28.738 0.036 0.000 1.256 29 Q HN 0.686 nan 8.270 nan 0.000 0.475 30 F N -2.501 117.504 119.950 0.091 0.000 2.594 30 F HA 0.870 5.398 4.527 0.000 0.000 0.335 30 F C -0.072 175.922 175.800 0.322 0.000 1.058 30 F CA -1.280 56.747 58.000 0.046 0.000 0.981 30 F CB 1.581 40.428 39.000 -0.255 0.000 1.289 30 F HN 0.068 nan 8.300 nan 0.000 0.490 31 H N -0.206 119.132 119.070 0.447 0.000 3.140 31 H HA 0.425 4.981 4.556 0.000 0.000 0.336 31 H C -3.152 172.495 175.328 0.531 0.000 1.142 31 H CA -1.537 54.796 56.048 0.476 0.000 1.308 31 H CB 2.555 32.497 29.762 0.300 0.000 1.970 31 H HN 0.434 nan 8.280 nan 0.000 0.521 32 P HA 0.135 nan 4.420 nan 0.000 0.275 32 P C -2.199 175.117 177.300 0.028 0.000 1.266 32 P CA -1.434 61.499 63.100 -0.279 0.000 0.793 32 P CB 0.426 32.009 31.700 -0.194 0.000 1.074 33 P HA -0.138 nan 4.420 nan 0.000 0.226 33 P C 0.473 177.803 177.300 0.052 0.000 1.153 33 P CA 1.260 64.121 63.100 -0.400 0.000 0.777 33 P CB -0.367 30.610 31.700 -1.205 0.000 0.794 34 H N 0.938 119.959 119.070 -0.082 0.000 2.975 34 H HA 0.303 4.859 4.556 0.000 0.000 0.303 34 H C -0.495 174.802 175.328 -0.052 0.000 1.023 34 H CA 0.361 56.360 56.048 -0.083 0.000 1.473 34 H CB -0.001 29.678 29.762 -0.139 0.000 1.498 34 H HN 0.033 nan 8.280 nan 0.000 0.549 35 I N 4.478 124.746 120.570 -0.503 0.000 2.841 35 I HA 0.171 4.342 4.170 0.000 0.000 0.298 35 I C -1.211 174.659 176.117 -0.411 0.000 1.304 35 I CA -0.607 60.468 61.300 -0.375 0.000 1.019 35 I CB 2.380 40.108 38.000 -0.453 0.000 1.282 35 I HN 0.605 nan 8.210 nan 0.000 0.432 36 E N 6.828 126.861 120.200 -0.279 0.000 2.158 36 E HA 0.581 4.932 4.350 0.000 0.000 0.271 36 E C -1.307 175.200 176.600 -0.154 0.000 0.911 36 E CA -0.591 55.688 56.400 -0.201 0.000 0.767 36 E CB 2.333 31.953 29.700 -0.134 0.000 1.120 36 E HN 0.366 nan 8.360 nan 0.000 0.405 37 I N 2.363 122.854 120.570 -0.131 0.000 2.509 37 I HA 0.307 4.477 4.170 0.000 0.000 0.293 37 I C -0.354 175.712 176.117 -0.084 0.000 1.020 37 I CA -0.630 60.605 61.300 -0.108 0.000 1.088 37 I CB 1.933 39.872 38.000 -0.101 0.000 1.267 37 I HN 0.332 nan 8.210 nan 0.000 0.430 38 Q N 5.668 125.422 119.800 -0.076 0.000 2.372 38 Q HA 0.639 4.979 4.340 0.000 0.000 0.273 38 Q C -1.465 174.497 176.000 -0.063 0.000 1.078 38 Q CA -0.814 54.950 55.803 -0.064 0.000 0.806 38 Q CB 3.013 31.717 28.738 -0.057 0.000 1.332 38 Q HN 0.566 nan 8.270 nan 0.000 0.435 39 M N 3.512 123.079 119.600 -0.054 0.000 2.436 39 M HA 0.539 5.020 4.480 0.000 0.000 0.331 39 M C -1.091 175.202 176.300 -0.011 0.000 1.135 39 M CA -0.633 54.640 55.300 -0.044 0.000 0.987 39 M CB 1.442 34.005 32.600 -0.063 0.000 1.687 39 M HN 0.409 nan 8.290 nan 0.000 0.445 40 L N 2.066 123.296 121.223 0.011 0.000 2.370 40 L HA 0.614 4.954 4.340 0.000 0.000 0.266 40 L C -0.519 176.369 176.870 0.031 0.000 1.002 40 L CA -0.816 54.034 54.840 0.016 0.000 0.818 40 L CB 2.473 44.526 42.059 -0.009 0.000 1.325 40 L HN 0.630 nan 8.230 nan 0.000 0.418 41 K N 2.643 123.021 120.400 -0.036 0.000 2.450 41 K HA 0.287 4.607 4.320 0.000 0.000 0.257 41 K C -0.428 176.078 176.600 -0.157 0.000 0.953 41 K CA -0.484 55.670 56.287 -0.222 0.000 0.844 41 K CB 0.726 33.130 32.500 -0.161 0.000 1.103 41 K HN 0.640 nan 8.250 nan 0.000 0.429 42 N N 3.152 121.746 118.700 -0.175 0.000 2.710 42 N HA -0.245 4.495 4.740 0.000 0.000 0.249 42 N C 0.576 176.076 175.510 -0.016 0.000 1.059 42 N CA 1.545 54.552 53.050 -0.071 0.000 0.720 42 N CB -1.083 37.358 38.487 -0.076 0.000 0.983 42 N HN 1.115 nan 8.380 nan 0.000 0.544 43 G N -1.232 107.574 108.800 0.010 0.000 2.241 43 G HA2 -0.360 3.600 3.960 0.000 0.000 0.244 43 G HA3 -0.360 3.600 3.960 0.000 0.000 0.244 43 G C 0.072 174.976 174.900 0.007 0.000 0.998 43 G CA 0.780 45.896 45.100 0.027 0.000 0.621 43 G HN 0.639 nan 8.290 nan 0.000 0.519 44 K N 1.023 121.419 120.400 -0.007 0.000 2.110 44 K HA 0.559 4.879 4.320 0.000 0.000 0.263 44 K C 0.427 177.024 176.600 -0.005 0.000 0.975 44 K CA -0.760 55.524 56.287 -0.005 0.000 0.895 44 K CB 0.667 33.164 32.500 -0.005 0.000 1.060 44 K HN 0.084 nan 8.250 nan 0.000 0.448 45 K N 4.021 124.419 120.400 -0.005 0.000 2.447 45 K HA 0.049 4.369 4.320 0.000 0.000 0.281 45 K C -0.395 176.205 176.600 0.000 0.000 1.031 45 K CA 0.013 56.296 56.287 -0.007 0.000 1.019 45 K CB 0.224 32.717 32.500 -0.011 0.000 0.918 45 K HN 0.509 nan 8.250 nan 0.000 0.476 46 I N 8.372 128.946 120.570 0.006 0.000 2.452 46 I HA 0.010 4.180 4.170 0.000 0.000 0.287 46 I C -0.935 175.180 176.117 -0.002 0.000 1.079 46 I CA -1.585 59.725 61.300 0.018 0.000 1.387 46 I CB 0.919 38.942 38.000 0.038 0.000 1.404 46 I HN 0.655 nan 8.210 nan 0.000 0.522 47 P HA -0.189 nan 4.420 nan 0.000 0.210 47 P C 0.440 177.727 177.300 -0.022 0.000 1.189 47 P CA 1.259 64.354 63.100 -0.009 0.000 0.920 47 P CB 0.171 31.871 31.700 -0.001 0.000 0.782 48 K N 1.192 121.579 120.400 -0.022 0.000 2.231 48 K HA 0.340 4.660 4.320 0.000 0.000 0.275 48 K C -1.285 175.271 176.600 -0.073 0.000 1.105 48 K CA -0.375 55.888 56.287 -0.039 0.000 0.931 48 K CB -0.500 31.984 32.500 -0.027 0.000 1.296 48 K HN -0.171 nan 8.250 nan 0.000 0.446 49 V N 4.955 124.814 119.914 -0.092 0.000 2.444 49 V HA 0.265 4.385 4.120 0.000 0.000 0.294 49 V C -0.255 175.726 176.094 -0.188 0.000 1.022 49 V CA -0.984 61.229 62.300 -0.145 0.000 0.850 49 V CB 1.494 33.248 31.823 -0.115 0.000 0.992 49 V HN 0.671 nan 8.190 nan 0.000 0.426 50 E N 3.849 123.845 120.200 -0.340 0.000 2.383 50 E HA 0.391 4.741 4.350 0.000 0.000 0.264 50 E C -0.615 175.842 176.600 -0.238 0.000 1.050 50 E CA -0.296 55.889 56.400 -0.359 0.000 0.896 50 E CB 1.484 30.714 29.700 -0.785 0.000 0.982 50 E HN 0.480 nan 8.360 nan 0.000 0.424 51 M N 1.514 121.055 119.600 -0.098 0.000 2.213 51 M HA 0.114 4.594 4.480 0.000 0.000 0.286 51 M C -0.669 175.649 176.300 0.029 0.000 1.008 51 M CA -0.313 54.974 55.300 -0.022 0.000 0.937 51 M CB 1.718 34.299 32.600 -0.032 0.000 1.600 51 M HN 0.463 nan 8.290 nan 0.000 0.450 52 S N 2.079 117.825 115.700 0.077 0.000 2.589 52 S HA 0.382 4.852 4.470 0.000 0.000 0.265 52 S C -0.247 174.377 174.600 0.041 0.000 1.342 52 S CA -0.700 57.547 58.200 0.078 0.000 1.005 52 S CB 0.420 63.689 63.200 0.115 0.000 0.909 52 S HN 0.671 nan 8.310 nan 0.000 0.555 53 D N 1.237 121.651 120.400 0.023 0.000 2.344 53 D HA 0.197 4.837 4.640 0.000 0.000 0.244 53 D C 0.563 176.855 176.300 -0.014 0.000 1.134 53 D CA -0.174 53.831 54.000 0.007 0.000 0.930 53 D CB 0.525 41.330 40.800 0.007 0.000 1.175 53 D HN 0.804 nan 8.370 nan 0.000 0.437 54 M N -0.136 119.467 119.600 0.004 0.000 2.251 54 M HA 0.196 4.676 4.480 0.000 0.000 0.343 54 M C -0.660 175.633 176.300 -0.012 0.000 1.245 54 M CA 0.845 56.158 55.300 0.022 0.000 1.061 54 M CB 0.397 33.026 32.600 0.049 0.000 1.723 54 M HN -0.006 nan 8.290 nan 0.000 0.449 55 S N 3.230 118.871 115.700 -0.098 0.000 2.550 55 S HA 0.822 5.292 4.470 0.000 0.000 0.270 55 S C -1.287 173.191 174.600 -0.203 0.000 1.145 55 S CA -0.864 57.171 58.200 -0.275 0.000 0.852 55 S CB 1.504 64.311 63.200 -0.655 0.000 1.119 55 S HN 0.759 nan 8.310 nan 0.000 0.465 56 F N -0.597 119.284 119.950 -0.116 0.000 2.603 56 F HA 0.898 5.426 4.527 0.000 0.000 0.317 56 F C -0.150 175.698 175.800 0.081 0.000 1.066 56 F CA -0.823 57.086 58.000 -0.151 0.000 0.941 56 F CB 0.745 39.346 39.000 -0.665 0.000 1.291 56 F HN 0.403 nan 8.300 nan 0.000 0.472 57 S N 0.641 116.537 115.700 0.326 0.000 2.681 57 S HA 0.225 4.696 4.470 0.000 0.000 0.270 57 S C 0.994 175.613 174.600 0.031 0.000 1.209 57 S CA -0.521 57.745 58.200 0.111 0.000 0.988 57 S CB 1.245 64.436 63.200 -0.015 0.000 1.006 57 S HN 0.852 nan 8.310 nan 0.000 0.558 58 K N 0.699 121.024 120.400 -0.124 0.000 2.519 58 K HA -0.115 4.205 4.320 0.000 0.000 0.196 58 K C 0.393 176.707 176.600 -0.478 0.000 1.041 58 K CA 1.596 57.714 56.287 -0.281 0.000 0.954 58 K CB -0.236 32.132 32.500 -0.220 0.000 0.774 58 K HN 0.577 nan 8.250 nan 0.000 0.480 59 D N -0.604 119.605 120.400 -0.318 0.000 2.342 59 D HA -0.099 4.542 4.640 0.000 0.000 0.221 59 D C -0.417 175.766 176.300 -0.195 0.000 1.101 59 D CA -0.335 53.475 54.000 -0.317 0.000 0.837 59 D CB -0.555 40.166 40.800 -0.132 0.000 0.938 59 D HN 0.516 nan 8.370 nan 0.000 0.508 60 W N 0.484 121.738 121.300 -0.076 0.000 2.525 60 W HA -0.243 4.417 4.660 0.000 0.000 0.288 60 W C -0.131 176.164 176.519 -0.373 0.000 1.125 60 W CA 0.212 57.373 57.345 -0.307 0.000 0.538 60 W CB -2.479 26.816 29.460 -0.275 0.000 2.165 60 W HN 0.160 nan 8.180 nan 0.000 1.258 61 S N -0.118 115.548 115.700 -0.056 0.000 2.525 61 S HA 0.788 5.258 4.470 0.000 0.000 0.290 61 S C -0.401 174.055 174.600 -0.240 0.000 1.152 61 S CA -0.961 57.176 58.200 -0.106 0.000 1.072 61 S CB 1.343 64.533 63.200 -0.017 0.000 1.027 61 S HN 0.057 nan 8.310 nan 0.000 0.500 62 F N 1.603 121.415 119.950 -0.231 0.000 2.380 62 F HA 0.581 5.108 4.527 0.000 0.000 0.325 62 F C 0.188 175.645 175.800 -0.572 0.000 1.136 62 F CA -0.468 57.285 58.000 -0.412 0.000 1.171 62 F CB 0.666 39.298 39.000 -0.613 0.000 1.230 62 F HN 0.761 nan 8.300 nan 0.000 0.554 63 Y N -0.276 119.936 120.300 -0.147 0.000 2.571 63 Y HA 0.787 5.337 4.550 0.000 0.000 0.341 63 Y C -1.780 174.245 175.900 0.208 0.000 1.076 63 Y CA -1.938 56.164 58.100 0.004 0.000 1.029 63 Y CB 0.970 39.384 38.460 -0.077 0.000 1.308 63 Y HN 0.367 nan 8.280 nan 0.000 0.461 64 I N 3.318 124.091 120.570 0.339 0.000 2.769 64 I HA 0.385 4.555 4.170 0.000 0.000 0.298 64 I C -1.568 174.745 176.117 0.327 0.000 1.128 64 I CA -0.850 60.597 61.300 0.246 0.000 1.031 64 I CB 2.391 40.527 38.000 0.228 0.000 1.235 64 I HN 0.729 nan 8.210 nan 0.000 0.423 65 L N 5.375 126.788 121.223 0.316 0.000 2.313 65 L HA 0.800 5.141 4.340 0.000 0.000 0.283 65 L C -0.379 176.612 176.870 0.202 0.000 1.013 65 L CA -0.129 54.915 54.840 0.341 0.000 0.816 65 L CB 1.335 43.590 42.059 0.325 0.000 1.236 65 L HN 0.667 nan 8.230 nan 0.000 0.419 66 A N 4.923 127.826 122.820 0.138 0.000 2.330 66 A HA 0.812 5.132 4.320 0.000 0.000 0.327 66 A C -1.004 176.606 177.584 0.043 0.000 1.155 66 A CA -0.405 51.659 52.037 0.045 0.000 0.803 66 A CB 0.563 19.553 19.000 -0.016 0.000 1.208 66 A HN 0.964 nan 8.150 nan 0.000 0.477 67 H N -0.317 118.702 119.070 -0.086 0.000 2.990 67 H HA 0.852 5.408 4.556 0.000 0.000 0.343 67 H C -1.472 173.787 175.328 -0.114 0.000 1.270 67 H CA -0.104 55.860 56.048 -0.139 0.000 1.118 67 H CB 1.630 31.311 29.762 -0.135 0.000 1.861 67 H HN 0.784 nan 8.280 nan 0.000 0.544 68 T N 0.072 114.593 114.554 -0.055 0.000 2.840 68 T HA 0.193 4.543 4.350 0.000 0.000 0.317 68 T C -1.402 173.319 174.700 0.036 0.000 1.401 68 T CA -0.792 61.268 62.100 -0.067 0.000 1.028 68 T CB 1.633 70.442 68.868 -0.098 0.000 1.317 68 T HN 0.632 nan 8.240 nan 0.000 0.495 69 E N 2.435 122.675 120.200 0.067 0.000 2.384 69 E HA 0.438 4.788 4.350 0.000 0.000 0.266 69 E C -0.606 176.094 176.600 0.167 0.000 1.012 69 E CA 0.025 56.489 56.400 0.107 0.000 0.901 69 E CB 0.547 30.289 29.700 0.070 0.000 0.967 69 E HN 0.515 nan 8.360 nan 0.000 0.435 70 F N -1.156 118.715 119.950 -0.131 0.000 2.654 70 F HA 0.414 4.941 4.527 0.000 0.000 0.308 70 F C -1.268 174.449 175.800 -0.139 0.000 1.108 70 F CA -1.117 56.775 58.000 -0.179 0.000 0.957 70 F CB 1.473 40.205 39.000 -0.446 0.000 1.309 70 F HN 0.031 nan 8.300 nan 0.000 0.446 71 T N 5.061 119.360 114.554 -0.426 0.000 2.893 71 T HA 0.406 4.756 4.350 0.000 0.000 0.324 71 T C -2.845 171.617 174.700 -0.396 0.000 1.082 71 T CA -1.156 60.657 62.100 -0.477 0.000 0.983 71 T CB 0.979 69.748 68.868 -0.165 0.000 1.005 71 T HN 0.453 nan 8.240 nan 0.000 0.475 72 P HA 0.183 nan 4.420 nan 0.000 0.268 72 P C -0.023 177.325 177.300 0.080 0.000 1.204 72 P CA -0.108 62.949 63.100 -0.071 0.000 0.768 72 P CB 0.695 32.423 31.700 0.046 0.000 0.842 73 T N -1.381 113.297 114.554 0.206 0.000 2.927 73 T HA 0.273 4.624 4.350 0.000 0.000 0.286 73 T C 1.264 176.068 174.700 0.173 0.000 1.040 73 T CA -0.695 61.491 62.100 0.144 0.000 1.010 73 T CB 1.261 70.202 68.868 0.122 0.000 1.177 73 T HN 0.386 nan 8.240 nan 0.000 0.546 74 E N -0.146 120.123 120.200 0.114 0.000 2.347 74 E HA -0.048 4.302 4.350 0.000 0.000 0.196 74 E C 1.479 178.143 176.600 0.107 0.000 1.008 74 E CA 0.850 57.312 56.400 0.104 0.000 0.852 74 E CB -0.621 29.116 29.700 0.060 0.000 0.783 74 E HN 0.639 nan 8.360 nan 0.000 0.505 75 T N 0.619 115.235 114.554 0.104 0.000 3.039 75 T HA 0.001 4.351 4.350 0.000 0.000 0.250 75 T C 0.124 174.876 174.700 0.087 0.000 1.052 75 T CA -0.141 62.006 62.100 0.077 0.000 1.125 75 T CB 0.079 68.976 68.868 0.049 0.000 0.908 75 T HN 0.039 nan 8.240 nan 0.000 0.473 76 D N 3.015 123.490 120.400 0.124 0.000 2.425 76 D HA 0.171 4.811 4.640 0.000 0.000 0.247 76 D C 0.354 176.710 176.300 0.093 0.000 1.147 76 D CA 0.451 54.482 54.000 0.052 0.000 0.879 76 D CB 1.212 42.050 40.800 0.062 0.000 1.179 76 D HN 0.362 nan 8.370 nan 0.000 0.456 77 T N -0.068 114.476 114.554 -0.017 0.000 2.859 77 T HA 0.584 4.935 4.350 0.000 0.000 0.281 77 T C -0.542 174.152 174.700 -0.010 0.000 1.005 77 T CA -0.733 61.447 62.100 0.133 0.000 1.025 77 T CB 0.770 69.718 68.868 0.133 0.000 0.977 77 T HN 0.145 nan 8.240 nan 0.000 0.458 78 Y N 0.609 121.115 120.300 0.343 0.000 2.509 78 Y HA 0.775 5.325 4.550 0.001 0.000 0.341 78 Y C 0.428 176.456 175.900 0.213 0.000 1.038 78 Y CA -0.809 57.413 58.100 0.203 0.000 1.089 78 Y CB 2.244 40.721 38.460 0.028 0.000 1.241 78 Y HN 1.192 nan 8.280 nan 0.000 0.468 79 A N 0.433 123.367 122.820 0.190 0.000 2.588 79 A HA 0.728 5.049 4.320 0.000 0.000 0.290 79 A C -1.834 175.709 177.584 -0.069 0.000 1.136 79 A CA -0.750 51.274 52.037 -0.022 0.000 0.681 79 A CB 1.198 19.959 19.000 -0.398 0.000 1.282 79 A HN 0.846 nan 8.150 nan 0.000 0.421 80 c N 0.461 118.986 118.600 -0.124 0.000 2.441 80 c HA 0.858 5.428 4.570 0.000 0.000 0.318 80 c C -0.282 173.736 174.090 -0.119 0.000 1.222 80 c CA -0.481 55.790 56.329 -0.096 0.000 1.474 80 c CB 0.705 43.177 42.510 -0.064 0.000 2.125 80 c HN 0.909 nan 8.230 nan 0.000 0.479 81 R N 5.050 125.490 120.500 -0.099 0.000 2.409 81 R HA 0.722 5.063 4.340 0.000 0.000 0.313 81 R C -1.732 174.519 176.300 -0.081 0.000 0.953 81 R CA -0.305 55.739 56.100 -0.094 0.000 0.849 81 R CB 1.353 31.603 30.300 -0.084 0.000 1.171 81 R HN 0.666 nan 8.270 nan 0.000 0.458 82 V N 4.532 124.398 119.914 -0.079 0.000 2.547 82 V HA 0.423 4.543 4.120 0.000 0.000 0.299 82 V C -0.358 175.697 176.094 -0.064 0.000 1.040 82 V CA -0.684 61.562 62.300 -0.091 0.000 0.913 82 V CB 1.786 33.541 31.823 -0.112 0.000 0.992 82 V HN 0.694 nan 8.190 nan 0.000 0.449 83 K N 4.012 124.373 120.400 -0.065 0.000 2.426 83 K HA 0.563 4.883 4.320 0.000 0.000 0.254 83 K C -1.402 175.207 176.600 0.015 0.000 0.936 83 K CA -0.599 55.675 56.287 -0.023 0.000 0.801 83 K CB 1.396 33.878 32.500 -0.029 0.000 1.139 83 K HN 0.941 nan 8.250 nan 0.000 0.424 84 H N 3.091 122.121 119.070 -0.067 0.000 3.038 84 H HA 0.102 4.658 4.556 0.000 0.000 0.362 84 H C -0.447 174.888 175.328 0.011 0.000 1.167 84 H CA -0.400 55.617 56.048 -0.051 0.000 1.197 84 H CB 2.114 31.813 29.762 -0.106 0.000 1.840 84 H HN 0.809 nan 8.280 nan 0.000 0.540 85 D N 1.759 121.902 120.400 -0.427 0.000 2.315 85 D HA -0.143 4.497 4.640 0.000 0.000 0.211 85 D C 1.644 177.948 176.300 0.007 0.000 0.977 85 D CA 1.637 55.528 54.000 -0.183 0.000 0.894 85 D CB 0.217 40.887 40.800 -0.218 0.000 0.910 85 D HN 0.528 nan 8.370 nan 0.000 0.490 86 S N -0.749 115.095 115.700 0.240 0.000 2.562 86 S HA 0.026 4.496 4.470 0.000 0.000 0.221 86 S C 0.861 175.558 174.600 0.161 0.000 0.975 86 S CA -0.077 58.279 58.200 0.260 0.000 0.918 86 S CB 0.020 63.448 63.200 0.380 0.000 0.772 86 S HN 0.072 nan 8.310 nan 0.000 0.531 87 M N 0.649 120.330 119.600 0.135 0.000 2.321 87 M HA 0.618 5.098 4.480 0.000 0.000 0.315 87 M C 0.988 177.319 176.300 0.051 0.000 1.052 87 M CA -0.438 54.910 55.300 0.081 0.000 0.936 87 M CB 2.083 34.726 32.600 0.072 0.000 1.639 87 M HN 0.049 nan 8.290 nan 0.000 0.433 88 A N 1.646 124.488 122.820 0.038 0.000 1.908 88 A HA -0.014 4.307 4.320 0.000 0.000 0.218 88 A C 0.751 178.347 177.584 0.020 0.000 1.181 88 A CA 1.491 53.543 52.037 0.025 0.000 0.627 88 A CB -0.010 19.003 19.000 0.022 0.000 0.818 88 A HN 0.771 nan 8.150 nan 0.000 0.445 89 E N -1.100 119.114 120.200 0.022 0.000 2.320 89 E HA 0.483 4.833 4.350 0.000 0.000 0.264 89 E C -2.885 173.724 176.600 0.014 0.000 0.923 89 E CA -2.405 54.005 56.400 0.016 0.000 0.796 89 E CB 0.696 30.406 29.700 0.016 0.000 1.262 89 E HN 0.013 nan 8.360 nan 0.000 0.428 90 P HA 0.164 nan 4.420 nan 0.000 0.271 90 P C -0.634 176.660 177.300 -0.010 0.000 1.216 90 P CA -0.121 62.975 63.100 -0.006 0.000 0.776 90 P CB 0.615 32.306 31.700 -0.015 0.000 0.881 91 K N 1.462 121.851 120.400 -0.019 0.000 2.156 91 K HA 0.451 4.771 4.320 0.000 0.000 0.271 91 K C -0.785 175.782 176.600 -0.056 0.000 0.995 91 K CA -0.300 55.973 56.287 -0.023 0.000 0.890 91 K CB 0.587 33.080 32.500 -0.012 0.000 1.073 91 K HN 0.330 nan 8.250 nan 0.000 0.454 92 T N 3.171 117.680 114.554 -0.075 0.000 2.786 92 T HA 0.311 4.662 4.350 0.000 0.000 0.283 92 T C -1.322 173.249 174.700 -0.215 0.000 0.992 92 T CA -0.717 61.275 62.100 -0.179 0.000 0.954 92 T CB 1.191 69.926 68.868 -0.222 0.000 0.934 92 T HN 0.440 nan 8.240 nan 0.000 0.440 93 V N 4.225 124.004 119.914 -0.226 0.000 2.540 93 V HA 0.685 4.805 4.120 0.000 0.000 0.302 93 V C -1.614 174.373 176.094 -0.179 0.000 1.035 93 V CA -0.838 61.386 62.300 -0.127 0.000 0.873 93 V CB 1.021 32.852 31.823 0.014 0.000 0.992 93 V HN 0.793 nan 8.190 nan 0.000 0.428 94 Y N 4.265 124.630 120.300 0.108 0.000 2.301 94 Y HA 0.421 4.971 4.550 0.000 0.000 0.325 94 Y C 0.104 176.136 175.900 0.221 0.000 1.203 94 Y CA 0.095 58.286 58.100 0.152 0.000 1.255 94 Y CB 0.969 39.496 38.460 0.113 0.000 1.232 94 Y HN 0.891 nan 8.280 nan 0.000 0.501 95 W N 4.652 126.085 121.300 0.222 0.000 2.210 95 W HA 0.168 4.828 4.660 0.001 0.000 0.330 95 W C -0.649 175.977 176.519 0.178 0.000 1.334 95 W CA -0.579 56.861 57.345 0.159 0.000 1.227 95 W CB 0.434 29.971 29.460 0.130 0.000 1.178 95 W HN 0.420 nan 8.180 nan 0.000 0.560 96 D N 6.038 126.231 120.400 -0.345 0.000 2.440 96 D HA 0.117 4.758 4.640 0.000 0.000 0.252 96 D C 1.459 177.272 176.300 -0.811 0.000 1.180 96 D CA -0.498 53.218 54.000 -0.472 0.000 0.894 96 D CB 0.877 41.596 40.800 -0.135 0.000 1.111 96 D HN 0.670 nan 8.370 nan 0.000 0.544 97 R N 2.305 122.020 120.500 -1.307 0.000 2.185 97 R HA -0.183 4.157 4.340 0.000 0.000 0.247 97 R C 0.060 176.217 176.300 -0.238 0.000 1.159 97 R CA 1.411 56.971 56.100 -0.901 0.000 0.988 97 R CB -0.216 29.645 30.300 -0.732 0.000 0.871 97 R HN 0.138 nan 8.270 nan 0.000 0.458 98 D N -0.085 120.189 120.400 -0.209 0.000 2.336 98 D HA 0.186 4.826 4.640 0.000 0.000 0.229 98 D C 0.252 176.535 176.300 -0.027 0.000 1.061 98 D CA 0.696 54.649 54.000 -0.077 0.000 0.875 98 D CB 0.272 41.028 40.800 -0.074 0.000 0.904 98 D HN 0.263 nan 8.370 nan 0.000 0.525 99 M N 0.000 119.595 119.600 -0.008 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.325 55.300 0.041 0.000 0.988 99 M CB 0.000 32.619 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411