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 1pku_1_C DATA FIRST_RESID 3 DATA SEQUENCE RMEQSFIMIK PDGVQRGLIG DIISRFEKKG FYLRGMKFMN VERSFAQQHY DATA SEQUENCE ADLSDKPFFP GLVEYIISGP VVAMVWEGKD VVATGRRIIG ATRPWEAAPG DATA SEQUENCE TIRADYAVEV GRNVIHGSDS VDNGKKEIAL WFPEGLAEWR SNLHPWIYE 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.287 176.300 -0.021 0.000 0.893 3 R CA 0.000 56.107 56.100 0.012 0.000 0.921 3 R CB 0.000 30.302 30.300 0.003 0.000 0.687 4 M N 2.270 121.863 119.600 -0.013 0.000 2.685 4 M HA 0.262 4.743 4.480 0.001 0.000 0.355 4 M C -0.446 175.858 176.300 0.007 0.000 1.197 4 M CA -0.101 55.194 55.300 -0.008 0.000 0.947 4 M CB 1.164 33.751 32.600 -0.022 0.000 1.346 4 M HN 0.242 nan 8.290 nan 0.000 0.516 5 E N 2.093 122.300 120.200 0.011 0.000 2.413 5 E HA 0.036 4.387 4.350 0.001 0.000 0.263 5 E C -0.692 175.902 176.600 -0.009 0.000 1.015 5 E CA 0.639 57.042 56.400 0.005 0.000 0.916 5 E CB 0.761 30.465 29.700 0.006 0.000 0.947 5 E HN 0.388 nan 8.360 nan 0.000 0.440 6 Q N 1.889 121.687 119.800 -0.003 0.000 2.394 6 Q HA 0.464 4.804 4.340 0.001 0.000 0.273 6 Q C -1.285 174.722 176.000 0.011 0.000 1.089 6 Q CA -0.950 54.852 55.803 -0.002 0.000 0.812 6 Q CB 2.318 31.063 28.738 0.011 0.000 1.353 6 Q HN 0.400 nan 8.270 nan 0.000 0.438 7 S N 1.088 116.799 115.700 0.018 0.000 2.536 7 S HA 0.587 5.058 4.470 0.001 0.000 0.287 7 S C -1.711 172.948 174.600 0.098 0.000 1.101 7 S CA -0.603 57.627 58.200 0.050 0.000 0.950 7 S CB 0.792 63.989 63.200 -0.005 0.000 1.056 7 S HN 0.527 nan 8.310 nan 0.000 0.481 8 F N 6.526 126.475 119.950 -0.001 0.000 2.411 8 F HA 0.628 5.156 4.527 0.001 0.000 0.355 8 F C -0.810 174.971 175.800 -0.032 0.000 1.117 8 F CA -0.709 57.290 58.000 -0.001 0.000 1.139 8 F CB 0.372 39.404 39.000 0.052 0.000 1.120 8 F HN 0.388 nan 8.300 nan 0.000 0.493 9 I N 8.386 128.538 120.570 -0.695 0.000 2.433 9 I HA 0.402 4.573 4.170 0.001 0.000 0.292 9 I C -0.545 175.087 176.117 -0.808 0.000 1.001 9 I CA -0.707 60.229 61.300 -0.606 0.000 1.119 9 I CB 1.600 39.317 38.000 -0.473 0.000 1.289 9 I HN 0.774 nan 8.210 nan 0.000 0.438 10 M N 7.342 126.604 119.600 -0.564 0.000 2.327 10 M HA 0.573 5.053 4.480 0.001 0.000 0.298 10 M C -1.784 174.427 176.300 -0.148 0.000 1.065 10 M CA -0.470 54.578 55.300 -0.420 0.000 0.916 10 M CB 2.442 34.768 32.600 -0.457 0.000 1.630 10 M HN 0.386 nan 8.290 nan 0.000 0.442 11 I N 5.314 125.833 120.570 -0.086 0.000 2.322 11 I HA 0.234 4.405 4.170 0.001 0.000 0.292 11 I C 0.239 176.384 176.117 0.046 0.000 1.060 11 I CA -0.517 60.778 61.300 -0.008 0.000 1.309 11 I CB 0.731 38.737 38.000 0.011 0.000 1.415 11 I HN 0.748 nan 8.210 nan 0.000 0.492 12 K N 7.186 127.638 120.400 0.087 0.000 2.234 12 K HA 0.063 4.384 4.320 0.001 0.000 0.251 12 K C -1.514 175.148 176.600 0.103 0.000 1.011 12 K CA -1.073 55.291 56.287 0.130 0.000 0.889 12 K CB 0.140 32.784 32.500 0.241 0.000 1.011 12 K HN 0.240 nan 8.250 nan 0.000 0.505 13 P HA -0.246 nan 4.420 nan 0.000 0.216 13 P C 0.650 177.995 177.300 0.075 0.000 1.153 13 P CA 1.562 64.657 63.100 -0.009 0.000 0.858 13 P CB 0.019 31.585 31.700 -0.224 0.000 0.789 14 D N -1.158 119.343 120.400 0.168 0.000 2.264 14 D HA -0.090 4.551 4.640 0.001 0.000 0.208 14 D C 2.083 178.471 176.300 0.145 0.000 0.966 14 D CA 1.448 55.566 54.000 0.197 0.000 0.864 14 D CB -1.272 39.697 40.800 0.283 0.000 0.933 14 D HN 0.173 nan 8.370 nan 0.000 0.499 15 G N 0.960 109.839 108.800 0.131 0.000 2.422 15 G HA2 -0.128 3.833 3.960 0.001 0.000 0.218 15 G HA3 -0.128 3.833 3.960 0.001 0.000 0.218 15 G C 1.860 176.813 174.900 0.087 0.000 1.140 15 G CA 0.690 45.848 45.100 0.095 0.000 0.775 15 G HN 0.297 nan 8.290 nan 0.000 0.545 16 V N 0.188 120.164 119.914 0.104 0.000 2.488 16 V HA -0.105 4.016 4.120 0.001 0.000 0.246 16 V C 2.852 179.003 176.094 0.096 0.000 1.046 16 V CA 1.362 63.730 62.300 0.112 0.000 1.053 16 V CB -0.154 31.793 31.823 0.206 0.000 0.679 16 V HN 0.270 nan 8.190 nan 0.000 0.458 17 Q N 0.320 120.179 119.800 0.099 0.000 2.167 17 Q HA -0.077 4.264 4.340 0.001 0.000 0.202 17 Q C 1.988 178.035 176.000 0.078 0.000 0.970 17 Q CA 1.109 56.964 55.803 0.087 0.000 0.855 17 Q CB -0.135 28.656 28.738 0.088 0.000 0.911 17 Q HN 0.586 nan 8.270 nan 0.000 0.438 18 R N -0.202 120.350 120.500 0.087 0.000 2.391 18 R HA 0.170 4.510 4.340 0.001 0.000 0.249 18 R C 0.585 176.935 176.300 0.084 0.000 0.957 18 R CA 0.362 56.514 56.100 0.088 0.000 1.093 18 R CB 0.134 30.499 30.300 0.108 0.000 1.156 18 R HN 0.197 nan 8.270 nan 0.000 0.526 19 G N 1.559 110.398 108.800 0.066 0.000 2.371 19 G HA2 -0.253 3.708 3.960 0.001 0.000 0.299 19 G HA3 -0.253 3.708 3.960 0.001 0.000 0.299 19 G C 0.315 175.256 174.900 0.069 0.000 1.014 19 G CA 0.068 45.199 45.100 0.052 0.000 1.097 19 G HN 0.395 nan 8.290 nan 0.000 0.512 20 L N -0.815 120.448 121.223 0.068 0.000 2.808 20 L HA 0.338 4.679 4.340 0.001 0.000 0.246 20 L C 2.529 179.410 176.870 0.019 0.000 1.153 20 L CA -0.427 54.453 54.840 0.068 0.000 0.956 20 L CB -0.032 42.063 42.059 0.061 0.000 1.270 20 L HN 0.395 nan 8.230 nan 0.000 0.528 21 I N 0.527 121.103 120.570 0.011 0.000 2.127 21 I HA -0.218 3.953 4.170 0.001 0.000 0.241 21 I C 2.542 178.665 176.117 0.011 0.000 1.075 21 I CA 1.923 63.220 61.300 -0.004 0.000 1.334 21 I CB -0.561 37.413 38.000 -0.044 0.000 1.040 21 I HN 0.325 nan 8.210 nan 0.000 0.405 22 G N -0.015 108.795 108.800 0.016 0.000 2.403 22 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 22 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 22 G C 1.299 176.229 174.900 0.050 0.000 1.154 22 G CA 0.592 45.713 45.100 0.035 0.000 0.784 22 G HN 0.288 nan 8.290 nan 0.000 0.538 23 D N 0.604 121.037 120.400 0.056 0.000 2.144 23 D HA -0.060 4.581 4.640 0.001 0.000 0.199 23 D C 2.489 178.807 176.300 0.031 0.000 0.984 23 D CA 0.560 54.606 54.000 0.078 0.000 0.834 23 D CB 0.053 40.952 40.800 0.166 0.000 0.955 23 D HN 0.351 nan 8.370 nan 0.000 0.465 24 I N 0.768 121.328 120.570 -0.016 0.000 2.233 24 I HA -0.175 3.996 4.170 0.001 0.000 0.243 24 I C 2.432 178.574 176.117 0.041 0.000 1.093 24 I CA 0.538 61.818 61.300 -0.033 0.000 1.380 24 I CB -0.002 37.952 38.000 -0.078 0.000 1.067 24 I HN -0.081 nan 8.210 nan 0.000 0.413 25 I N 0.043 120.648 120.570 0.058 0.000 2.286 25 I HA -0.274 3.897 4.170 0.001 0.000 0.248 25 I C 2.498 178.695 176.117 0.133 0.000 1.115 25 I CA 1.159 62.541 61.300 0.136 0.000 1.392 25 I CB -0.353 37.767 38.000 0.199 0.000 1.065 25 I HN 0.156 nan 8.210 nan 0.000 0.418 26 S N 0.186 115.943 115.700 0.094 0.000 2.402 26 S HA -0.167 4.304 4.470 0.001 0.000 0.229 26 S C 2.062 176.683 174.600 0.034 0.000 1.021 26 S CA 1.035 59.282 58.200 0.078 0.000 0.974 26 S CB -0.277 62.959 63.200 0.060 0.000 0.800 26 S HN 0.373 nan 8.310 nan 0.000 0.484 27 R N -0.051 120.457 120.500 0.013 0.000 2.081 27 R HA -0.044 4.297 4.340 0.001 0.000 0.235 27 R C 1.550 177.736 176.300 -0.190 0.000 1.131 27 R CA 1.398 57.453 56.100 -0.076 0.000 0.960 27 R CB -0.252 30.001 30.300 -0.079 0.000 0.856 27 R HN 0.353 nan 8.270 nan 0.000 0.436 28 F N 0.782 120.504 119.950 -0.381 0.000 2.456 28 F HA 0.026 4.554 4.527 0.001 0.000 0.298 28 F C 2.140 177.746 175.800 -0.323 0.000 1.104 28 F CA 0.882 58.533 58.000 -0.582 0.000 1.435 28 F CB 0.012 38.107 39.000 -1.508 0.000 1.078 28 F HN 0.097 nan 8.300 nan 0.000 0.546 29 E N -0.011 120.223 120.200 0.055 0.000 2.016 29 E HA -0.159 4.192 4.350 0.001 0.000 0.190 29 E C 2.185 178.844 176.600 0.098 0.000 0.985 29 E CA 0.617 57.161 56.400 0.240 0.000 0.802 29 E CB -0.076 29.790 29.700 0.277 0.000 0.762 29 E HN 0.048 nan 8.360 nan 0.000 0.448 30 K N 1.247 121.656 120.400 0.016 0.000 2.218 30 K HA -0.199 4.121 4.320 0.001 0.000 0.205 30 K C 2.002 178.529 176.600 -0.123 0.000 1.046 30 K CA 1.003 57.268 56.287 -0.035 0.000 0.933 30 K CB -0.115 32.356 32.500 -0.049 0.000 0.728 30 K HN -0.095 nan 8.250 nan 0.000 0.454 31 K N -0.503 119.764 120.400 -0.222 0.000 2.026 31 K HA -0.140 4.180 4.320 0.001 0.000 0.208 31 K C 1.115 177.463 176.600 -0.420 0.000 1.048 31 K CA 2.159 58.202 56.287 -0.408 0.000 0.929 31 K CB -0.208 31.892 32.500 -0.666 0.000 0.713 31 K HN 0.255 nan 8.250 nan 0.000 0.439 32 G N -2.011 106.618 108.800 -0.286 0.000 2.198 32 G HA2 -0.113 3.848 3.960 0.001 0.000 0.156 32 G HA3 -0.113 3.848 3.960 0.001 0.000 0.156 32 G C -0.254 174.521 174.900 -0.208 0.000 1.012 32 G CA -0.228 44.746 45.100 -0.210 0.000 0.692 32 G HN 0.108 nan 8.290 nan 0.000 0.492 33 F N 0.975 120.935 119.950 0.015 0.000 2.380 33 F HA 0.640 5.168 4.527 0.001 0.000 0.325 33 F C 0.861 176.899 175.800 0.397 0.000 1.136 33 F CA -1.142 56.918 58.000 0.100 0.000 1.171 33 F CB 0.360 39.560 39.000 0.334 0.000 1.230 33 F HN 0.081 nan 8.300 nan 0.000 0.554 34 Y N 2.224 122.953 120.300 0.715 0.000 2.328 34 Y HA 0.337 4.888 4.550 0.002 0.000 0.337 34 Y C 0.153 176.223 175.900 0.285 0.000 1.008 34 Y CA -1.088 57.328 58.100 0.527 0.000 1.129 34 Y CB 1.226 39.800 38.460 0.191 0.000 1.185 34 Y HN 0.276 nan 8.280 nan 0.000 0.476 35 L N 5.004 126.309 121.223 0.138 0.000 2.369 35 L HA 0.198 4.539 4.340 0.001 0.000 0.279 35 L C 0.487 177.264 176.870 -0.155 0.000 1.108 35 L CA 0.192 54.594 54.840 -0.729 0.000 0.852 35 L CB 0.773 42.322 42.059 -0.849 0.000 1.169 35 L HN 0.828 nan 8.230 nan 0.000 0.452 36 R N 2.823 123.171 120.500 -0.253 0.000 2.254 36 R HA 0.308 4.649 4.340 0.001 0.000 0.193 36 R C 0.177 176.355 176.300 -0.204 0.000 0.929 36 R CA 0.386 56.439 56.100 -0.079 0.000 1.038 36 R CB 0.911 31.178 30.300 -0.055 0.000 1.009 36 R HN 0.749 nan 8.270 nan 0.000 0.512 37 G N -0.431 108.136 108.800 -0.389 0.000 2.759 37 G HA2 0.546 4.507 3.960 0.001 0.000 0.297 37 G HA3 0.546 4.507 3.960 0.001 0.000 0.297 37 G C -1.674 173.082 174.900 -0.239 0.000 1.434 37 G CA -0.489 44.376 45.100 -0.391 0.000 0.980 37 G HN 0.028 nan 8.290 nan 0.000 0.531 38 M N 1.621 121.305 119.600 0.140 0.000 2.414 38 M HA 0.638 5.119 4.480 0.001 0.000 0.287 38 M C -2.018 174.452 176.300 0.284 0.000 1.181 38 M CA -0.761 54.667 55.300 0.214 0.000 0.933 38 M CB 2.433 35.045 32.600 0.021 0.000 1.732 38 M HN 0.680 nan 8.290 nan 0.000 0.486 39 K N 2.799 123.361 120.400 0.269 0.000 2.580 39 K HA 0.356 4.676 4.320 0.001 0.000 0.258 39 K C -2.207 174.520 176.600 0.212 0.000 0.936 39 K CA -0.816 55.581 56.287 0.182 0.000 0.852 39 K CB 1.442 33.987 32.500 0.074 0.000 1.329 39 K HN 0.474 nan 8.250 nan 0.000 0.430 40 F N 6.155 126.120 119.950 0.025 0.000 2.404 40 F HA 0.484 5.012 4.527 0.001 0.000 0.358 40 F C -0.332 175.466 175.800 -0.003 0.000 1.120 40 F CA -0.454 57.556 58.000 0.016 0.000 1.144 40 F CB 0.713 39.719 39.000 0.010 0.000 1.133 40 F HN 0.718 nan 8.300 nan 0.000 0.495 41 M N 3.364 122.744 119.600 -0.367 0.000 2.779 41 M HA 0.554 5.035 4.480 0.001 0.000 0.277 41 M C -1.889 174.185 176.300 -0.378 0.000 1.284 41 M CA -1.040 54.044 55.300 -0.360 0.000 0.801 41 M CB 2.308 34.789 32.600 -0.198 0.000 1.712 41 M HN 0.352 nan 8.290 nan 0.000 0.453 42 N N 0.307 118.837 118.700 -0.284 0.000 2.417 42 N HA 0.565 5.306 4.740 0.001 0.000 0.274 42 N C -1.273 174.123 175.510 -0.189 0.000 0.987 42 N CA -0.587 52.333 53.050 -0.217 0.000 0.912 42 N CB 2.366 40.739 38.487 -0.189 0.000 1.177 42 N HN 0.418 nan 8.380 nan 0.000 0.490 43 V N 1.251 121.088 119.914 -0.128 0.000 2.583 43 V HA 0.138 4.259 4.120 0.001 0.000 0.287 43 V C 0.641 176.679 176.094 -0.093 0.000 1.051 43 V CA -0.317 61.908 62.300 -0.126 0.000 1.010 43 V CB 1.086 32.935 31.823 0.042 0.000 0.988 43 V HN 0.635 nan 8.190 nan 0.000 0.478 44 E N 3.544 123.675 120.200 -0.115 0.000 2.313 44 E HA 0.191 4.542 4.350 0.001 0.000 0.272 44 E C 1.007 177.632 176.600 0.040 0.000 1.038 44 E CA -0.450 55.923 56.400 -0.045 0.000 0.863 44 E CB 1.191 30.851 29.700 -0.067 0.000 1.060 44 E HN 0.597 nan 8.360 nan 0.000 0.402 45 R N 2.080 122.594 120.500 0.024 0.000 2.091 45 R HA -0.147 4.194 4.340 0.001 0.000 0.238 45 R C 1.862 178.195 176.300 0.054 0.000 1.136 45 R CA 2.179 58.301 56.100 0.036 0.000 0.959 45 R CB -0.037 30.273 30.300 0.016 0.000 0.856 45 R HN 0.415 nan 8.270 nan 0.000 0.437 46 S N 0.107 115.838 115.700 0.053 0.000 2.382 46 S HA -0.148 4.323 4.470 0.001 0.000 0.228 46 S C 1.445 176.073 174.600 0.046 0.000 1.027 46 S CA 1.269 59.499 58.200 0.049 0.000 0.991 46 S CB -0.392 62.829 63.200 0.035 0.000 0.823 46 S HN 0.364 nan 8.310 nan 0.000 0.469 47 F N 2.534 122.424 119.950 -0.100 0.000 2.102 47 F HA -0.097 4.431 4.527 0.002 0.000 0.298 47 F C 2.421 178.146 175.800 -0.124 0.000 1.105 47 F CA 1.058 58.949 58.000 -0.182 0.000 1.239 47 F CB -0.721 38.102 39.000 -0.296 0.000 0.991 47 F HN 0.178 nan 8.300 nan 0.000 0.474 48 A N -0.068 122.832 122.820 0.133 0.000 1.908 48 A HA -0.281 4.040 4.320 0.001 0.000 0.218 48 A C 2.119 179.808 177.584 0.174 0.000 1.181 48 A CA 2.027 54.176 52.037 0.187 0.000 0.627 48 A CB -0.983 18.143 19.000 0.211 0.000 0.818 48 A HN 0.606 nan 8.150 nan 0.000 0.445 49 Q N -1.435 118.425 119.800 0.100 0.000 2.030 49 Q HA -0.294 4.047 4.340 0.001 0.000 0.204 49 Q C 2.395 178.526 176.000 0.218 0.000 0.986 49 Q CA 1.901 57.824 55.803 0.199 0.000 0.843 49 Q CB -0.224 28.635 28.738 0.202 0.000 0.904 49 Q HN 0.743 nan 8.270 nan 0.000 0.420 50 Q N 0.316 120.118 119.800 0.002 0.000 2.050 50 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 50 Q C 1.842 177.771 176.000 -0.119 0.000 0.980 50 Q CA 1.771 57.516 55.803 -0.096 0.000 0.840 50 Q CB -0.513 28.067 28.738 -0.262 0.000 0.898 50 Q HN 0.530 nan 8.270 nan 0.000 0.424 51 H N -1.405 117.461 119.070 -0.340 0.000 2.492 51 H HA -0.178 4.379 4.556 0.002 0.000 0.296 51 H C 0.124 175.294 175.328 -0.263 0.000 1.095 51 H CA 1.384 57.236 56.048 -0.326 0.000 1.281 51 H CB 0.218 29.783 29.762 -0.327 0.000 1.374 51 H HN 0.365 nan 8.280 nan 0.000 0.545 52 Y N -0.469 119.835 120.300 0.007 0.000 2.681 52 Y HA 0.357 4.908 4.550 0.001 0.000 0.267 52 Y C 1.976 178.027 175.900 0.252 0.000 1.166 52 Y CA 0.169 58.331 58.100 0.103 0.000 1.209 52 Y CB 0.119 38.713 38.460 0.224 0.000 1.161 52 Y HN 0.254 nan 8.280 nan 0.000 0.534 53 A N -0.097 122.841 122.820 0.197 0.000 1.903 53 A HA -0.228 4.093 4.320 0.001 0.000 0.219 53 A C 1.658 179.242 177.584 0.001 0.000 1.191 53 A CA 2.169 54.253 52.037 0.078 0.000 0.638 53 A CB -0.439 18.561 19.000 -0.000 0.000 0.823 53 A HN 0.288 nan 8.150 nan 0.000 0.451 54 D N -0.697 119.719 120.400 0.026 0.000 2.370 54 D HA 0.120 4.761 4.640 0.001 0.000 0.256 54 D C 0.634 176.947 176.300 0.021 0.000 1.197 54 D CA 0.631 54.638 54.000 0.011 0.000 0.922 54 D CB -0.017 40.800 40.800 0.027 0.000 0.911 54 D HN 0.522 nan 8.370 nan 0.000 0.517 55 L N -0.896 120.326 121.223 -0.002 0.000 3.664 55 L HA -0.010 4.331 4.340 0.001 0.000 0.341 55 L C 1.898 178.549 176.870 -0.365 0.000 1.247 55 L CA 0.031 54.840 54.840 -0.052 0.000 1.133 55 L CB 0.293 42.456 42.059 0.173 0.000 1.498 55 L HN -0.146 nan 8.230 nan 0.000 0.628 56 S N -0.480 114.818 115.700 -0.670 0.000 2.407 56 S HA -0.217 4.253 4.470 0.001 0.000 0.235 56 S C 1.267 175.396 174.600 -0.785 0.000 1.036 56 S CA 1.660 59.024 58.200 -1.394 0.000 1.013 56 S CB -0.263 62.417 63.200 -0.866 0.000 0.820 56 S HN 0.405 nan 8.310 nan 0.000 0.476 57 D N 1.609 121.745 120.400 -0.439 0.000 2.224 57 D HA 0.017 4.658 4.640 0.001 0.000 0.205 57 D C 0.454 176.587 176.300 -0.278 0.000 0.965 57 D CA 0.818 54.646 54.000 -0.288 0.000 0.852 57 D CB -0.056 40.631 40.800 -0.188 0.000 0.947 57 D HN 0.380 nan 8.370 nan 0.000 0.494 58 K N 1.169 121.347 120.400 -0.370 0.000 2.258 58 K HA 0.110 4.431 4.320 0.001 0.000 0.264 58 K C -1.600 174.718 176.600 -0.470 0.000 1.007 58 K CA -1.597 54.380 56.287 -0.515 0.000 0.941 58 K CB -0.104 31.778 32.500 -1.030 0.000 0.966 58 K HN -0.133 nan 8.250 nan 0.000 0.480 59 P HA -0.113 nan 4.420 nan 0.000 0.216 59 P C 0.834 178.113 177.300 -0.036 0.000 1.153 59 P CA 1.222 64.256 63.100 -0.109 0.000 0.848 59 P CB -0.082 31.638 31.700 0.034 0.000 0.787 60 F N -3.809 116.185 119.950 0.073 0.000 2.802 60 F HA 0.177 4.705 4.527 0.001 0.000 0.300 60 F C 1.768 177.608 175.800 0.066 0.000 1.168 60 F CA -0.436 57.595 58.000 0.052 0.000 1.433 60 F CB -1.557 37.456 39.000 0.022 0.000 1.115 60 F HN -0.206 nan 8.300 nan 0.000 0.582 61 F N 3.044 122.866 119.950 -0.213 0.000 2.025 61 F HA -0.059 4.469 4.527 0.001 0.000 0.297 61 F C -0.413 175.357 175.800 -0.050 0.000 1.132 61 F CA 1.354 59.267 58.000 -0.146 0.000 1.191 61 F CB -1.772 37.131 39.000 -0.162 0.000 0.963 61 F HN -0.067 nan 8.300 nan 0.000 0.481 62 P HA -0.191 nan 4.420 nan 0.000 0.214 62 P C 1.765 179.014 177.300 -0.086 0.000 1.172 62 P CA 2.678 65.738 63.100 -0.067 0.000 0.925 62 P CB -0.672 31.050 31.700 0.037 0.000 0.793 63 G N -0.495 108.304 108.800 -0.002 0.000 2.503 63 G HA2 -0.291 3.670 3.960 0.001 0.000 0.221 63 G HA3 -0.291 3.670 3.960 0.001 0.000 0.221 63 G C 1.481 176.385 174.900 0.006 0.000 1.131 63 G CA 0.669 45.784 45.100 0.025 0.000 0.756 63 G HN 0.168 nan 8.290 nan 0.000 0.572 64 L N 0.398 121.565 121.223 -0.092 0.000 2.042 64 L HA -0.019 4.322 4.340 0.001 0.000 0.210 64 L C 3.060 179.793 176.870 -0.229 0.000 1.076 64 L CA 1.179 55.871 54.840 -0.247 0.000 0.749 64 L CB -0.609 41.133 42.059 -0.527 0.000 0.893 64 L HN 0.139 nan 8.230 nan 0.000 0.432 65 V N -1.179 118.566 119.914 -0.282 0.000 2.407 65 V HA -0.148 3.973 4.120 0.001 0.000 0.245 65 V C 2.521 178.604 176.094 -0.018 0.000 1.041 65 V CA 1.158 63.375 62.300 -0.138 0.000 1.040 65 V CB -0.428 31.214 31.823 -0.302 0.000 0.671 65 V HN 0.368 nan 8.190 nan 0.000 0.455 66 E N -0.606 119.583 120.200 -0.018 0.000 2.153 66 E HA -0.233 4.117 4.350 0.001 0.000 0.194 66 E C 1.953 178.595 176.600 0.070 0.000 0.988 66 E CA 1.431 57.847 56.400 0.026 0.000 0.811 66 E CB -0.175 29.546 29.700 0.036 0.000 0.746 66 E HN 0.793 nan 8.360 nan 0.000 0.466 67 Y N -0.150 120.149 120.300 -0.001 0.000 2.286 67 Y HA -0.071 4.480 4.550 0.002 0.000 0.293 67 Y C 2.133 178.078 175.900 0.075 0.000 1.124 67 Y CA 0.619 58.738 58.100 0.032 0.000 1.178 67 Y CB 0.078 38.553 38.460 0.026 0.000 1.010 67 Y HN -0.046 nan 8.280 nan 0.000 0.536 68 I N 0.836 121.428 120.570 0.037 0.000 2.493 68 I HA -0.237 3.934 4.170 0.001 0.000 0.254 68 I C 1.596 177.696 176.117 -0.028 0.000 1.160 68 I CA 1.558 62.895 61.300 0.060 0.000 1.445 68 I CB -0.598 37.617 38.000 0.358 0.000 1.086 68 I HN 0.368 nan 8.210 nan 0.000 0.433 69 I N -0.239 120.308 120.570 -0.038 0.000 3.783 69 I HA -0.085 4.085 4.170 0.001 0.000 0.310 69 I C 2.267 178.329 176.117 -0.091 0.000 1.274 69 I CA 0.433 61.705 61.300 -0.047 0.000 1.294 69 I CB -0.250 37.739 38.000 -0.019 0.000 1.051 69 I HN 0.089 nan 8.210 nan 0.000 0.435 70 S N 0.727 116.339 115.700 -0.146 0.000 2.440 70 S HA 0.021 4.492 4.470 0.001 0.000 0.238 70 S C 1.074 175.606 174.600 -0.114 0.000 1.010 70 S CA 0.704 58.829 58.200 -0.124 0.000 0.972 70 S CB -0.452 62.660 63.200 -0.146 0.000 0.774 70 S HN 0.475 nan 8.310 nan 0.000 0.501 71 G N 0.837 109.549 108.800 -0.146 0.000 2.677 71 G HA2 0.567 4.528 3.960 0.001 0.000 0.291 71 G HA3 0.567 4.528 3.960 0.001 0.000 0.291 71 G C -3.490 171.347 174.900 -0.105 0.000 1.435 71 G CA -1.446 43.596 45.100 -0.097 0.000 0.826 71 G HN 0.040 nan 8.290 nan 0.000 0.491 72 P HA 0.397 nan 4.420 nan 0.000 0.272 72 P C 0.065 177.325 177.300 -0.067 0.000 1.223 72 P CA -0.052 62.912 63.100 -0.227 0.000 0.784 72 P CB 1.635 33.013 31.700 -0.537 0.000 0.923 73 V N -0.472 119.409 119.914 -0.055 0.000 3.155 73 V HA 0.622 4.743 4.120 0.001 0.000 0.313 73 V C -0.736 175.472 176.094 0.189 0.000 1.162 73 V CA -1.029 61.326 62.300 0.092 0.000 1.048 73 V CB 2.002 33.867 31.823 0.070 0.000 1.092 73 V HN 0.218 nan 8.190 nan 0.000 0.447 74 V N 2.001 122.023 119.914 0.181 0.000 2.326 74 V HA 0.766 4.886 4.120 0.001 0.000 0.281 74 V C 0.538 176.667 176.094 0.057 0.000 1.015 74 V CA 0.113 62.528 62.300 0.191 0.000 0.823 74 V CB 0.932 32.845 31.823 0.151 0.000 1.009 74 V HN 1.325 nan 8.190 nan 0.000 0.436 75 A N 7.650 130.542 122.820 0.119 0.000 2.276 75 A HA 0.889 5.210 4.320 0.001 0.000 0.300 75 A C -0.260 177.485 177.584 0.269 0.000 1.235 75 A CA -0.257 51.853 52.037 0.122 0.000 0.867 75 A CB 0.387 19.618 19.000 0.385 0.000 1.137 75 A HN 0.808 nan 8.150 nan 0.000 0.527 76 M N 1.708 121.259 119.600 -0.083 0.000 2.691 76 M HA 0.605 5.085 4.480 0.001 0.000 0.293 76 M C -1.256 174.865 176.300 -0.299 0.000 1.259 76 M CA -0.848 54.374 55.300 -0.131 0.000 0.827 76 M CB 2.561 35.098 32.600 -0.105 0.000 1.753 76 M HN 0.259 nan 8.290 nan 0.000 0.465 77 V N 0.758 120.400 119.914 -0.453 0.000 2.524 77 V HA 0.412 4.533 4.120 0.001 0.000 0.297 77 V C -1.899 173.936 176.094 -0.431 0.000 1.035 77 V CA -0.479 61.615 62.300 -0.343 0.000 0.867 77 V CB 1.660 33.222 31.823 -0.435 0.000 1.004 77 V HN 0.772 nan 8.190 nan 0.000 0.426 78 W N 2.425 123.639 121.300 -0.143 0.000 2.606 78 W HA 0.690 5.351 4.660 0.002 0.000 0.332 78 W C 0.158 176.625 176.519 -0.087 0.000 1.052 78 W CA -0.381 56.929 57.345 -0.059 0.000 1.223 78 W CB 1.450 30.877 29.460 -0.054 0.000 1.383 78 W HN 0.527 nan 8.180 nan 0.000 0.524 79 E N 1.510 121.818 120.200 0.180 0.000 2.227 79 E HA 0.740 5.091 4.350 0.001 0.000 0.268 79 E C -0.200 176.453 176.600 0.088 0.000 0.907 79 E CA -0.720 55.736 56.400 0.094 0.000 0.786 79 E CB 1.759 31.541 29.700 0.137 0.000 1.191 79 E HN 0.662 nan 8.360 nan 0.000 0.411 80 G N 2.815 111.626 108.800 0.018 0.000 2.358 80 G HA2 -0.009 3.952 3.960 0.001 0.000 0.303 80 G HA3 -0.009 3.952 3.960 0.001 0.000 0.303 80 G C -1.338 173.670 174.900 0.180 0.000 1.537 80 G CA -1.003 44.210 45.100 0.188 0.000 0.928 80 G HN 0.382 nan 8.290 nan 0.000 0.656 81 K N 0.967 121.598 120.400 0.385 0.000 2.440 81 K HA 0.099 4.420 4.320 0.001 0.000 0.275 81 K C 0.711 177.452 176.600 0.234 0.000 1.082 81 K CA 1.382 57.844 56.287 0.292 0.000 1.135 81 K CB 0.087 32.816 32.500 0.382 0.000 0.864 81 K HN 0.807 nan 8.250 nan 0.000 0.479 82 D N 1.975 122.443 120.400 0.114 0.000 3.012 82 D HA -0.183 4.458 4.640 0.001 0.000 0.222 82 D C 0.983 177.292 176.300 0.015 0.000 1.167 82 D CA 1.153 55.199 54.000 0.075 0.000 0.854 82 D CB -0.934 39.928 40.800 0.102 0.000 1.107 82 D HN 0.391 nan 8.370 nan 0.000 0.421 83 V N -3.389 116.417 119.914 -0.181 0.000 2.380 83 V HA -0.295 3.826 4.120 0.001 0.000 0.251 83 V C 2.296 178.280 176.094 -0.184 0.000 1.063 83 V CA 1.890 63.882 62.300 -0.512 0.000 1.055 83 V CB -1.012 30.395 31.823 -0.693 0.000 0.657 83 V HN 0.236 nan 8.190 nan 0.000 0.455 84 V N 0.897 120.762 119.914 -0.083 0.000 2.270 84 V HA -0.124 3.997 4.120 0.001 0.000 0.245 84 V C 3.059 179.149 176.094 -0.005 0.000 1.043 84 V CA 2.242 64.526 62.300 -0.026 0.000 1.014 84 V CB -1.279 30.542 31.823 -0.003 0.000 0.645 84 V HN 0.656 nan 8.190 nan 0.000 0.447 85 A N 0.601 123.424 122.820 0.005 0.000 1.835 85 A HA -0.276 4.045 4.320 0.001 0.000 0.215 85 A C 2.549 180.146 177.584 0.020 0.000 1.199 85 A CA 3.015 55.060 52.037 0.014 0.000 0.615 85 A CB -1.359 17.653 19.000 0.020 0.000 0.838 85 A HN 0.590 nan 8.150 nan 0.000 0.444 86 T N -1.849 112.733 114.554 0.046 0.000 2.833 86 T HA 0.019 4.370 4.350 0.001 0.000 0.269 86 T C 1.845 176.568 174.700 0.037 0.000 1.054 86 T CA 1.908 64.039 62.100 0.051 0.000 1.135 86 T CB -0.846 68.092 68.868 0.116 0.000 0.869 86 T HN 0.505 nan 8.240 nan 0.000 0.466 87 G N 0.985 109.820 108.800 0.057 0.000 2.440 87 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 87 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 87 G C 1.929 176.862 174.900 0.054 0.000 1.154 87 G CA 0.535 45.692 45.100 0.095 0.000 0.767 87 G HN 0.519 nan 8.290 nan 0.000 0.552 88 R N -0.469 120.040 120.500 0.016 0.000 2.115 88 R HA 0.118 4.459 4.340 0.001 0.000 0.226 88 R C 2.742 179.035 176.300 -0.011 0.000 1.100 88 R CA 0.553 56.651 56.100 -0.003 0.000 0.980 88 R CB -0.169 30.126 30.300 -0.008 0.000 0.875 88 R HN 0.231 nan 8.270 nan 0.000 0.445 89 R N 0.317 120.808 120.500 -0.014 0.000 2.092 89 R HA -0.023 4.318 4.340 0.001 0.000 0.231 89 R C 2.144 178.417 176.300 -0.046 0.000 1.119 89 R CA 1.081 57.165 56.100 -0.028 0.000 0.970 89 R CB -0.060 30.224 30.300 -0.027 0.000 0.864 89 R HN 0.207 nan 8.270 nan 0.000 0.440 90 I N 0.283 120.812 120.570 -0.068 0.000 2.353 90 I HA -0.248 3.923 4.170 0.001 0.000 0.248 90 I C 2.049 178.129 176.117 -0.062 0.000 1.119 90 I CA 1.116 62.348 61.300 -0.113 0.000 1.417 90 I CB -0.078 37.763 38.000 -0.266 0.000 1.078 90 I HN 0.170 nan 8.210 nan 0.000 0.421 91 I N 0.428 120.987 120.570 -0.019 0.000 2.315 91 I HA -0.081 4.090 4.170 0.001 0.000 0.248 91 I C 1.191 177.302 176.117 -0.010 0.000 1.117 91 I CA 0.852 62.152 61.300 -0.000 0.000 1.404 91 I CB -0.701 37.306 38.000 0.012 0.000 1.071 91 I HN 0.422 nan 8.210 nan 0.000 0.419 92 G N 0.297 109.086 108.800 -0.019 0.000 2.699 92 G HA2 0.028 3.989 3.960 0.001 0.000 0.686 92 G HA3 0.028 3.989 3.960 0.001 0.000 0.686 92 G C -0.193 174.685 174.900 -0.037 0.000 1.301 92 G CA -0.678 44.407 45.100 -0.025 0.000 0.816 92 G HN 0.553 nan 8.290 nan 0.000 0.595 93 A N 0.373 123.158 122.820 -0.058 0.000 2.555 93 A HA 0.549 4.869 4.320 0.001 0.000 0.233 93 A C 1.928 179.449 177.584 -0.105 0.000 1.060 93 A CA 1.594 53.578 52.037 -0.087 0.000 0.759 93 A CB -0.132 18.794 19.000 -0.124 0.000 0.995 93 A HN 1.886 nan 8.150 nan 0.000 0.506 94 T N 1.562 116.054 114.554 -0.104 0.000 2.653 94 T HA -0.169 4.182 4.350 0.001 0.000 0.268 94 T C 1.013 175.613 174.700 -0.166 0.000 1.035 94 T CA 1.823 63.864 62.100 -0.099 0.000 1.154 94 T CB -0.232 68.582 68.868 -0.091 0.000 0.862 94 T HN 0.651 nan 8.240 nan 0.000 0.441 95 R N 1.442 121.750 120.500 -0.320 0.000 2.267 95 R HA 0.166 4.507 4.340 0.001 0.000 0.319 95 R C -1.864 174.136 176.300 -0.501 0.000 1.067 95 R CA -1.734 54.022 56.100 -0.572 0.000 0.936 95 R CB 0.822 30.410 30.300 -1.187 0.000 1.006 95 R HN 0.156 nan 8.270 nan 0.000 0.452 96 P HA -0.228 nan 4.420 nan 0.000 0.215 96 P C 0.790 178.093 177.300 0.006 0.000 1.163 96 P CA 1.322 64.409 63.100 -0.021 0.000 0.894 96 P CB -0.050 31.751 31.700 0.168 0.000 0.791 97 W N 0.296 121.601 121.300 0.008 0.000 2.424 97 W HA -0.050 4.610 4.660 0.001 0.000 0.264 97 W C 0.889 177.410 176.519 0.004 0.000 1.229 97 W CA 0.910 58.258 57.345 0.005 0.000 1.208 97 W CB -1.687 27.773 29.460 0.001 0.000 1.127 97 W HN 0.187 nan 8.180 nan 0.000 0.588 98 E N 0.405 120.474 120.200 -0.219 0.000 2.460 98 E HA 0.249 4.599 4.350 0.001 0.000 0.200 98 E C 0.985 177.522 176.600 -0.105 0.000 1.011 98 E CA 0.026 56.321 56.400 -0.175 0.000 0.912 98 E CB 0.216 29.710 29.700 -0.343 0.000 0.953 98 E HN 0.040 nan 8.360 nan 0.000 0.494 99 A N 1.899 124.665 122.820 -0.090 0.000 2.511 99 A HA 0.385 4.706 4.320 0.001 0.000 0.242 99 A C 0.385 177.961 177.584 -0.013 0.000 1.069 99 A CA 0.059 52.068 52.037 -0.047 0.000 0.763 99 A CB 0.199 19.184 19.000 -0.025 0.000 1.001 99 A HN 0.204 nan 8.150 nan 0.000 0.498 100 A N 4.451 127.262 122.820 -0.016 0.000 2.454 100 A HA 0.531 4.852 4.320 0.001 0.000 0.260 100 A C -2.311 175.275 177.584 0.003 0.000 1.106 100 A CA -1.202 50.831 52.037 -0.007 0.000 0.780 100 A CB -0.539 18.452 19.000 -0.016 0.000 1.044 100 A HN 0.628 nan 8.150 nan 0.000 0.498 101 P HA 0.270 nan 4.420 nan 0.000 0.264 101 P C 1.064 178.367 177.300 0.006 0.000 1.193 101 P CA 1.799 64.906 63.100 0.013 0.000 0.763 101 P CB 0.759 32.464 31.700 0.009 0.000 0.810 102 G N 1.538 110.348 108.800 0.016 0.000 2.284 102 G HA2 -0.172 3.789 3.960 0.001 0.000 0.201 102 G HA3 -0.172 3.789 3.960 0.001 0.000 0.201 102 G C 0.317 175.224 174.900 0.012 0.000 0.998 102 G CA 0.136 45.240 45.100 0.008 0.000 0.651 102 G HN 0.764 nan 8.290 nan 0.000 0.489 103 T N -0.586 113.978 114.554 0.017 0.000 2.899 103 T HA 0.710 5.061 4.350 0.001 0.000 0.284 103 T C 1.770 176.503 174.700 0.055 0.000 1.004 103 T CA -0.122 61.983 62.100 0.008 0.000 1.043 103 T CB 1.641 70.506 68.868 -0.004 0.000 1.013 103 T HN 0.195 nan 8.240 nan 0.000 0.518 104 I N 0.732 121.313 120.570 0.018 0.000 2.099 104 I HA -0.193 3.978 4.170 0.001 0.000 0.239 104 I C 3.110 179.276 176.117 0.082 0.000 1.066 104 I CA 1.466 62.764 61.300 -0.004 0.000 1.324 104 I CB -0.372 37.557 38.000 -0.117 0.000 1.037 104 I HN 0.707 nan 8.210 nan 0.000 0.401 105 R N 0.619 121.148 120.500 0.048 0.000 2.105 105 R HA -0.156 4.184 4.340 0.001 0.000 0.239 105 R C 2.397 178.761 176.300 0.107 0.000 1.135 105 R CA 1.530 57.673 56.100 0.071 0.000 0.967 105 R CB -0.454 29.862 30.300 0.028 0.000 0.861 105 R HN 0.412 nan 8.270 nan 0.000 0.442 106 A N 0.944 123.818 122.820 0.089 0.000 1.969 106 A HA -0.151 4.170 4.320 0.001 0.000 0.218 106 A C 1.299 178.952 177.584 0.115 0.000 1.169 106 A CA 1.675 53.764 52.037 0.087 0.000 0.635 106 A CB -0.152 18.880 19.000 0.054 0.000 0.810 106 A HN 0.158 nan 8.150 nan 0.000 0.445 107 D N -2.452 118.057 120.400 0.181 0.000 2.289 107 D HA 0.037 4.678 4.640 0.001 0.000 0.207 107 D C 0.482 176.854 176.300 0.121 0.000 0.966 107 D CA 0.994 55.086 54.000 0.153 0.000 0.868 107 D CB 0.033 40.953 40.800 0.200 0.000 0.943 107 D HN 0.590 nan 8.370 nan 0.000 0.514 108 Y N -0.784 119.535 120.300 0.032 0.000 2.563 108 Y HA 0.578 5.129 4.550 0.001 0.000 0.250 108 Y C 0.321 176.250 175.900 0.049 0.000 1.126 108 Y CA -0.811 57.312 58.100 0.038 0.000 1.231 108 Y CB 0.249 38.732 38.460 0.039 0.000 1.288 108 Y HN -0.159 nan 8.280 nan 0.000 0.537 109 A N -0.465 122.478 122.820 0.206 0.000 2.386 109 A HA 0.765 5.086 4.320 0.001 0.000 0.308 109 A C 0.145 177.814 177.584 0.141 0.000 1.128 109 A CA -0.283 51.845 52.037 0.152 0.000 0.789 109 A CB 1.338 20.415 19.000 0.128 0.000 1.325 109 A HN -0.055 nan 8.150 nan 0.000 0.437 110 V N -0.233 119.761 119.914 0.134 0.000 3.137 110 V HA 0.210 4.330 4.120 0.001 0.000 0.236 110 V C 0.608 176.825 176.094 0.205 0.000 1.260 110 V CA 0.795 63.185 62.300 0.149 0.000 1.244 110 V CB -0.071 31.804 31.823 0.087 0.000 1.016 110 V HN 0.829 nan 8.190 nan 0.000 0.477 111 E N -0.386 119.905 120.200 0.151 0.000 2.263 111 E HA 0.396 4.747 4.350 0.001 0.000 0.264 111 E C 0.415 177.084 176.600 0.115 0.000 0.923 111 E CA -0.401 56.098 56.400 0.166 0.000 0.802 111 E CB 2.856 32.605 29.700 0.080 0.000 1.228 111 E HN -0.112 nan 8.360 nan 0.000 0.417 112 V N 1.302 121.284 119.914 0.113 0.000 2.343 112 V HA -0.163 3.958 4.120 0.001 0.000 0.247 112 V C 1.754 177.824 176.094 -0.039 0.000 1.051 112 V CA 2.346 64.659 62.300 0.021 0.000 1.036 112 V CB -0.418 31.401 31.823 -0.008 0.000 0.654 112 V HN 0.916 nan 8.190 nan 0.000 0.451 113 G N -0.343 108.404 108.800 -0.087 0.000 3.061 113 G HA2 -0.030 3.931 3.960 0.001 0.000 0.208 113 G HA3 -0.030 3.931 3.960 0.001 0.000 0.208 113 G C 0.857 175.559 174.900 -0.329 0.000 1.175 113 G CA -0.072 44.894 45.100 -0.223 0.000 0.812 113 G HN 0.337 nan 8.290 nan 0.000 0.523 114 R N 0.563 120.989 120.500 -0.123 0.000 2.522 114 R HA 0.062 4.402 4.340 0.001 0.000 0.314 114 R C -0.292 176.044 176.300 0.060 0.000 1.178 114 R CA -0.399 55.681 56.100 -0.032 0.000 1.294 114 R CB -0.321 29.979 30.300 -0.001 0.000 1.345 114 R HN 0.378 nan 8.270 nan 0.000 0.710 115 N N -0.218 118.522 118.700 0.067 0.000 2.802 115 N HA 0.046 4.787 4.740 0.001 0.000 0.288 115 N C 0.984 176.551 175.510 0.095 0.000 1.268 115 N CA -0.334 52.764 53.050 0.080 0.000 1.035 115 N CB 0.086 38.607 38.487 0.056 0.000 1.353 115 N HN -0.055 nan 8.380 nan 0.000 0.522 116 V N -1.264 118.719 119.914 0.114 0.000 0.498 116 V HA -0.373 3.748 4.120 0.001 0.000 0.091 116 V C 0.796 176.938 176.094 0.080 0.000 2.374 116 V CA 2.434 64.790 62.300 0.094 0.000 3.628 116 V CB -1.438 30.410 31.823 0.042 0.000 0.925 116 V HN 0.726 nan 8.190 nan 0.000 0.962 117 I N -2.055 118.559 120.570 0.073 0.000 3.191 117 I HA 0.709 4.880 4.170 0.001 0.000 0.313 117 I C -0.807 175.385 176.117 0.125 0.000 1.193 117 I CA -0.811 60.526 61.300 0.062 0.000 0.968 117 I CB 2.505 40.495 38.000 -0.017 0.000 1.262 117 I HN 0.470 nan 8.210 nan 0.000 0.456 118 H N 2.801 121.873 119.070 0.004 0.000 2.851 118 H HA 0.800 5.357 4.556 0.001 0.000 0.372 118 H C -1.236 174.085 175.328 -0.011 0.000 1.158 118 H CA -0.311 55.766 56.048 0.048 0.000 1.159 118 H CB 2.200 32.039 29.762 0.128 0.000 1.757 118 H HN 0.728 nan 8.280 nan 0.000 0.546 119 G N 1.797 110.102 108.800 -0.826 0.000 2.682 119 G HA2 0.417 4.378 3.960 0.001 0.000 0.300 119 G HA3 0.417 4.378 3.960 0.001 0.000 0.300 119 G C -1.087 173.482 174.900 -0.552 0.000 1.391 119 G CA -0.865 43.872 45.100 -0.605 0.000 0.990 119 G HN 0.690 nan 8.290 nan 0.000 0.501 120 S N 0.042 115.611 115.700 -0.218 0.000 2.563 120 S HA 0.126 4.597 4.470 0.001 0.000 0.284 120 S C 0.804 175.400 174.600 -0.006 0.000 1.331 120 S CA 0.565 58.773 58.200 0.013 0.000 1.047 120 S CB 1.018 64.286 63.200 0.112 0.000 0.859 120 S HN 0.797 nan 8.310 nan 0.000 0.514 121 D N -0.729 119.696 120.400 0.042 0.000 2.398 121 D HA 0.172 4.813 4.640 0.001 0.000 0.210 121 D C 0.260 176.581 176.300 0.035 0.000 1.094 121 D CA -0.224 53.795 54.000 0.032 0.000 0.839 121 D CB 0.092 40.920 40.800 0.047 0.000 0.963 121 D HN 0.371 nan 8.370 nan 0.000 0.506 122 S N -1.127 114.598 115.700 0.043 0.000 2.567 122 S HA 0.287 4.758 4.470 0.001 0.000 0.270 122 S C 0.674 175.299 174.600 0.041 0.000 1.152 122 S CA -0.317 57.905 58.200 0.037 0.000 0.835 122 S CB 1.201 64.424 63.200 0.038 0.000 1.115 122 S HN 0.238 nan 8.310 nan 0.000 0.459 123 V N -0.611 119.323 119.914 0.034 0.000 2.626 123 V HA 0.039 4.160 4.120 0.001 0.000 0.252 123 V C 1.593 177.712 176.094 0.042 0.000 1.067 123 V CA 2.178 64.499 62.300 0.035 0.000 1.081 123 V CB -1.103 30.736 31.823 0.026 0.000 0.686 123 V HN 0.824 nan 8.190 nan 0.000 0.468 124 D N 1.412 121.835 120.400 0.038 0.000 2.097 124 D HA -0.123 4.518 4.640 0.001 0.000 0.195 124 D C 2.073 178.401 176.300 0.048 0.000 0.989 124 D CA 1.710 55.733 54.000 0.037 0.000 0.827 124 D CB -0.406 40.412 40.800 0.030 0.000 0.966 124 D HN 0.466 nan 8.370 nan 0.000 0.456 125 N N 0.116 118.850 118.700 0.056 0.000 2.309 125 N HA -0.060 4.681 4.740 0.001 0.000 0.182 125 N C 1.800 177.368 175.510 0.097 0.000 1.018 125 N CA 1.030 54.123 53.050 0.072 0.000 0.876 125 N CB -0.520 38.017 38.487 0.083 0.000 0.972 125 N HN 0.225 nan 8.380 nan 0.000 0.434 126 G N 1.479 110.336 108.800 0.096 0.000 2.459 126 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 126 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 126 G C 1.520 176.486 174.900 0.111 0.000 1.183 126 G CA 0.773 45.945 45.100 0.121 0.000 0.776 126 G HN 0.330 nan 8.290 nan 0.000 0.552 127 K N 0.228 120.676 120.400 0.080 0.000 2.147 127 K HA -0.026 4.295 4.320 0.001 0.000 0.205 127 K C 2.418 179.061 176.600 0.071 0.000 1.049 127 K CA 0.916 57.246 56.287 0.071 0.000 0.936 127 K CB -0.097 32.434 32.500 0.051 0.000 0.722 127 K HN 0.136 nan 8.250 nan 0.000 0.446 128 K N 1.708 122.145 120.400 0.063 0.000 2.097 128 K HA -0.160 4.161 4.320 0.001 0.000 0.205 128 K C 1.598 178.234 176.600 0.059 0.000 1.050 128 K CA 1.475 57.790 56.287 0.047 0.000 0.938 128 K CB 0.186 32.707 32.500 0.035 0.000 0.718 128 K HN 0.260 nan 8.250 nan 0.000 0.442 129 E N 0.203 120.451 120.200 0.080 0.000 2.086 129 E HA -0.053 4.298 4.350 0.001 0.000 0.190 129 E C 2.175 178.833 176.600 0.098 0.000 0.975 129 E CA 0.587 57.026 56.400 0.065 0.000 0.813 129 E CB -0.007 29.676 29.700 -0.028 0.000 0.768 129 E HN 0.248 nan 8.360 nan 0.000 0.457 130 I N 1.598 122.249 120.570 0.135 0.000 2.208 130 I HA -0.274 3.896 4.170 0.001 0.000 0.245 130 I C 2.565 178.833 176.117 0.251 0.000 1.097 130 I CA 0.965 62.405 61.300 0.234 0.000 1.363 130 I CB -0.300 37.801 38.000 0.169 0.000 1.051 130 I HN 0.080 nan 8.210 nan 0.000 0.413 131 A N 0.477 123.389 122.820 0.153 0.000 1.972 131 A HA -0.178 4.143 4.320 0.001 0.000 0.219 131 A C 2.370 180.015 177.584 0.101 0.000 1.169 131 A CA 1.282 53.388 52.037 0.116 0.000 0.635 131 A CB -0.617 18.421 19.000 0.064 0.000 0.810 131 A HN 0.436 nan 8.150 nan 0.000 0.446 132 L N -2.167 119.106 121.223 0.083 0.000 2.068 132 L HA -0.118 4.223 4.340 0.001 0.000 0.204 132 L C 2.326 179.200 176.870 0.006 0.000 1.076 132 L CA 1.501 56.314 54.840 -0.046 0.000 0.753 132 L CB -0.273 41.665 42.059 -0.202 0.000 0.910 132 L HN 0.661 nan 8.230 nan 0.000 0.439 133 W N -1.243 120.101 121.300 0.072 0.000 2.640 133 W HA -0.002 4.659 4.660 0.001 0.000 0.268 133 W C 0.685 177.098 176.519 -0.177 0.000 1.263 133 W CA -0.099 57.282 57.345 0.059 0.000 1.344 133 W CB 0.013 29.485 29.460 0.019 0.000 1.093 133 W HN -0.038 nan 8.180 nan 0.000 0.603 134 F N 1.225 121.327 119.950 0.253 0.000 2.597 134 F HA 0.308 4.836 4.527 0.001 0.000 0.336 134 F C -1.483 174.378 175.800 0.102 0.000 1.432 134 F CA -2.328 55.773 58.000 0.168 0.000 1.120 134 F CB 0.340 39.446 39.000 0.177 0.000 1.253 134 F HN -0.258 nan 8.300 nan 0.000 0.546 135 P HA -0.207 nan 4.420 nan 0.000 0.220 135 P C 1.197 178.557 177.300 0.099 0.000 1.148 135 P CA 1.367 64.529 63.100 0.105 0.000 0.803 135 P CB 0.237 31.966 31.700 0.049 0.000 0.782 136 E N 0.668 120.930 120.200 0.102 0.000 2.482 136 E HA 0.093 4.443 4.350 0.001 0.000 0.196 136 E C 0.978 177.651 176.600 0.122 0.000 1.047 136 E CA 0.881 57.335 56.400 0.090 0.000 0.869 136 E CB -0.706 29.033 29.700 0.065 0.000 0.836 136 E HN 0.203 nan 8.360 nan 0.000 0.520 137 G N 0.320 109.225 108.800 0.176 0.000 2.661 137 G HA2 -0.111 3.850 3.960 0.001 0.000 0.685 137 G HA3 -0.111 3.850 3.960 0.001 0.000 0.685 137 G C -0.900 174.102 174.900 0.169 0.000 1.298 137 G CA -0.328 44.861 45.100 0.148 0.000 0.855 137 G HN 0.166 nan 8.290 nan 0.000 0.560 138 L N 0.213 121.488 121.223 0.087 0.000 2.330 138 L HA 0.787 5.128 4.340 0.001 0.000 0.271 138 L C 1.114 178.016 176.870 0.053 0.000 1.013 138 L CA -0.690 54.173 54.840 0.037 0.000 0.816 138 L CB 1.807 43.844 42.059 -0.036 0.000 1.287 138 L HN 1.245 nan 8.230 nan 0.000 0.435 139 A N 1.548 124.399 122.820 0.050 0.000 2.407 139 A HA 0.414 4.735 4.320 0.001 0.000 0.248 139 A C -0.297 177.371 177.584 0.141 0.000 1.082 139 A CA -0.179 51.901 52.037 0.070 0.000 0.785 139 A CB 0.172 19.188 19.000 0.026 0.000 1.020 139 A HN 0.776 nan 8.150 nan 0.000 0.489 140 E N 1.541 121.832 120.200 0.151 0.000 2.222 140 E HA 0.584 4.935 4.350 0.001 0.000 0.267 140 E C -0.931 175.835 176.600 0.277 0.000 0.884 140 E CA -0.546 55.956 56.400 0.169 0.000 0.764 140 E CB 1.945 31.682 29.700 0.060 0.000 1.169 140 E HN 0.761 nan 8.360 nan 0.000 0.413 141 W N 1.134 122.376 121.300 -0.096 0.000 2.989 141 W HA 0.584 5.245 4.660 0.001 0.000 0.344 141 W C -1.866 174.549 176.519 -0.173 0.000 1.233 141 W CA -1.074 56.205 57.345 -0.111 0.000 1.187 141 W CB 0.825 30.226 29.460 -0.098 0.000 1.443 141 W HN 0.480 nan 8.180 nan 0.000 0.573 142 R N 1.943 122.307 120.500 -0.227 0.000 2.468 142 R HA 0.420 4.761 4.340 0.001 0.000 0.302 142 R C -0.723 175.358 176.300 -0.365 0.000 1.041 142 R CA -0.258 55.547 56.100 -0.491 0.000 0.899 142 R CB 1.410 31.538 30.300 -0.287 0.000 1.167 142 R HN 0.558 nan 8.270 nan 0.000 0.483 143 S N 2.772 118.028 115.700 -0.739 0.000 2.549 143 S HA 0.041 4.512 4.470 0.001 0.000 0.286 143 S C 0.473 175.089 174.600 0.026 0.000 1.314 143 S CA -0.194 57.871 58.200 -0.225 0.000 1.062 143 S CB 0.512 63.531 63.200 -0.303 0.000 0.865 143 S HN 0.699 nan 8.310 nan 0.000 0.498 144 N N 3.497 122.287 118.700 0.149 0.000 2.459 144 N HA 0.089 4.830 4.740 0.001 0.000 0.181 144 N C 1.051 176.702 175.510 0.235 0.000 1.046 144 N CA 0.668 53.815 53.050 0.162 0.000 0.904 144 N CB -0.214 38.369 38.487 0.161 0.000 0.964 144 N HN 0.597 nan 8.380 nan 0.000 0.444 145 L N -0.344 121.048 121.223 0.281 0.000 2.591 145 L HA 0.016 4.357 4.340 0.001 0.000 0.228 145 L C 1.991 179.066 176.870 0.342 0.000 1.133 145 L CA 0.191 55.241 54.840 0.349 0.000 0.880 145 L CB -0.365 41.886 42.059 0.320 0.000 1.033 145 L HN 0.376 nan 8.230 nan 0.000 0.450 146 H N 2.272 121.476 119.070 0.224 0.000 2.319 146 H HA -0.138 4.419 4.556 0.001 0.000 0.297 146 H C -0.606 174.823 175.328 0.169 0.000 1.097 146 H CA 2.184 58.390 56.048 0.263 0.000 1.285 146 H CB -0.634 29.194 29.762 0.109 0.000 1.368 146 H HN 0.219 nan 8.280 nan 0.000 0.495 147 P HA -0.146 nan 4.420 nan 0.000 0.223 147 P C 0.970 178.046 177.300 -0.373 0.000 1.151 147 P CA 1.262 64.247 63.100 -0.191 0.000 0.787 147 P CB -0.694 30.796 31.700 -0.351 0.000 0.788 148 W N -0.601 120.726 121.300 0.044 0.000 3.197 148 W HA 0.278 4.939 4.660 0.001 0.000 0.274 148 W C 2.064 178.544 176.519 -0.065 0.000 1.297 148 W CA -0.205 57.139 57.345 -0.002 0.000 1.662 148 W CB -0.267 29.201 29.460 0.012 0.000 1.106 148 W HN -0.157 nan 8.180 nan 0.000 0.663 149 I N -2.359 118.238 120.570 0.045 0.000 3.526 149 I HA 0.062 4.233 4.170 0.001 0.000 0.294 149 I C 0.002 175.810 176.117 -0.516 0.000 1.229 149 I CA 0.349 61.531 61.300 -0.197 0.000 1.408 149 I CB 0.156 38.055 38.000 -0.168 0.000 1.127 149 I HN -0.221 nan 8.210 nan 0.000 0.439 150 Y N 0.394 120.565 120.300 -0.215 0.000 2.662 150 Y HA 0.534 5.085 4.550 0.001 0.000 0.335 150 Y C 0.062 175.880 175.900 -0.137 0.000 1.066 150 Y CA -0.969 57.008 58.100 -0.204 0.000 1.116 150 Y CB 1.048 39.304 38.460 -0.339 0.000 1.308 150 Y HN -0.102 nan 8.280 nan 0.000 0.502 151 E N 0.000 120.266 120.200 0.110 0.000 2.725 151 E HA 0.000 4.351 4.350 0.001 0.000 0.291 151 E CA 0.000 56.425 56.400 0.041 0.000 0.976 151 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440