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 2c57_1_A DATA FIRST_RESID -18 DATA SEQUENCE GSSHHHHHHS SXXXXXXSHM KILVIQGPNL NMLGXXXXXX XGMVTLDQIH DATA SEQUENCE EIMQTFVKQG NLDVELEFFQ TNFEGEIIDK IQESVGSDYE GIIINPGAFS DATA SEQUENCE HTSIAIADAI MLAGKPVIEV HLTNIQAREE FRKNSYTGAA CGGVIMGFGP DATA SEQUENCE LGYNMALMAM VNILAEMKAF QEAQKNN 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 -18 G HA2 0.000 nan 3.960 nan 0.000 0.244 -18 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -18 G C 0.000 174.876 174.900 -0.040 0.000 0.946 -18 G CA 0.000 45.016 45.100 -0.140 0.000 0.502 -17 S N -0.962 114.656 115.700 -0.136 0.000 2.607 -17 S HA 0.869 5.339 4.470 0.001 0.000 0.303 -17 S C -0.587 173.999 174.600 -0.023 0.000 1.086 -17 S CA -0.497 57.653 58.200 -0.083 0.000 0.995 -17 S CB 1.714 64.861 63.200 -0.088 0.000 1.084 -17 S HN 0.917 nan 8.310 nan 0.000 0.507 -16 S N 1.481 117.067 115.700 -0.190 0.000 2.652 -16 S HA 0.398 4.869 4.470 0.001 0.000 0.273 -16 S C -1.621 172.812 174.600 -0.278 0.000 1.172 -16 S CA -0.649 57.539 58.200 -0.020 0.000 1.009 -16 S CB 0.260 63.534 63.200 0.123 0.000 1.094 -16 S HN 0.755 nan 8.310 nan 0.000 0.471 -15 H N 2.628 121.884 119.070 0.309 0.000 2.797 -15 H HA 0.633 5.189 4.556 0.001 0.000 0.362 -15 H C -0.516 175.070 175.328 0.430 0.000 1.183 -15 H CA -0.719 55.519 56.048 0.316 0.000 1.197 -15 H CB 1.931 31.850 29.762 0.262 0.000 1.835 -15 H HN 0.696 nan 8.280 nan 0.000 0.567 -14 H N -0.202 119.101 119.070 0.388 0.000 3.005 -14 H HA 0.029 4.585 4.556 0.001 0.000 0.311 -14 H C -0.877 174.631 175.328 0.300 0.000 1.366 -14 H CA -0.223 56.005 56.048 0.300 0.000 1.210 -14 H CB 1.816 31.695 29.762 0.195 0.000 1.894 -14 H HN 0.781 nan 8.280 nan 0.000 0.520 -13 H N 1.016 119.975 119.070 -0.185 0.000 2.521 -13 H HA 0.066 4.622 4.556 0.000 0.000 0.267 -13 H C 0.765 176.220 175.328 0.211 0.000 0.963 -13 H CA 1.860 57.943 56.048 0.057 0.000 1.175 -13 H CB 1.192 30.993 29.762 0.065 0.000 1.450 -13 H HN 0.858 nan 8.280 nan 0.000 0.472 -12 H N -1.049 118.114 119.070 0.155 0.000 1.804 -12 H HA -0.069 4.487 4.556 0.001 0.000 0.115 -12 H C -0.674 174.900 175.328 0.410 0.000 1.152 -12 H CA 1.732 57.966 56.048 0.310 0.000 0.415 -12 H CB -0.916 28.991 29.762 0.241 0.000 0.316 -12 H HN 0.493 nan 8.280 nan 0.000 0.207 -11 H N -0.610 118.509 119.070 0.081 0.000 4.681 -11 H HA -0.115 4.442 4.556 0.001 0.000 0.273 -11 H C -0.232 175.107 175.328 0.018 0.000 0.577 -11 H CA 1.013 57.101 56.048 0.066 0.000 0.730 -11 H CB -0.740 29.083 29.762 0.102 0.000 0.982 -11 H HN 0.581 nan 8.280 nan 0.000 0.312 -10 H N 3.093 121.579 119.070 -0.973 0.000 2.418 -10 H HA 0.181 4.737 4.556 0.000 0.000 0.300 -10 H C 0.925 176.077 175.328 -0.293 0.000 1.041 -10 H CA 1.437 57.204 56.048 -0.467 0.000 1.364 -10 H CB -0.151 29.471 29.762 -0.233 0.000 1.439 -10 H HN 1.123 nan 8.280 nan 0.000 0.540 -9 S N -0.021 115.574 115.700 -0.175 0.000 3.722 -9 S HA -0.157 4.313 4.470 0.001 0.000 0.776 -9 S C 0.376 175.015 174.600 0.065 0.000 0.455 -9 S CA 0.283 58.550 58.200 0.112 0.000 1.445 -9 S CB -1.914 61.335 63.200 0.082 0.000 0.854 -9 S HN 0.749 nan 8.310 nan 0.000 1.094 0 H N 1.481 120.536 119.070 -0.026 0.000 2.878 0 H HA 0.569 5.125 4.556 0.001 0.000 0.290 0 H C -0.361 174.921 175.328 -0.076 0.000 1.065 0 H CA 0.222 56.228 56.048 -0.070 0.000 1.477 0 H CB 0.306 29.985 29.762 -0.137 0.000 1.484 0 H HN 0.373 nan 8.280 nan 0.000 0.504 1 M N 5.116 124.598 119.600 -0.197 0.000 2.066 1 M HA 0.275 4.755 4.480 0.001 0.000 0.340 1 M C -0.009 176.243 176.300 -0.080 0.000 1.053 1 M CA -0.600 54.669 55.300 -0.052 0.000 0.983 1 M CB 1.417 33.987 32.600 -0.050 0.000 1.520 1 M HN 0.676 nan 8.290 nan 0.000 0.428 2 K N 4.404 124.877 120.400 0.122 0.000 2.349 2 K HA 0.530 4.851 4.320 0.001 0.000 0.288 2 K C -0.718 176.028 176.600 0.244 0.000 1.058 2 K CA -0.120 56.286 56.287 0.200 0.000 0.953 2 K CB 0.181 32.774 32.500 0.155 0.000 0.997 2 K HN 0.589 nan 8.250 nan 0.000 0.477 3 I N 2.350 123.012 120.570 0.153 0.000 2.530 3 I HA 0.436 4.606 4.170 0.001 0.000 0.297 3 I C -0.591 175.428 176.117 -0.163 0.000 1.011 3 I CA -1.558 59.758 61.300 0.027 0.000 1.107 3 I CB 1.517 39.498 38.000 -0.032 0.000 1.285 3 I HN 0.627 nan 8.210 nan 0.000 0.436 4 L N 7.373 128.425 121.223 -0.285 0.000 2.298 4 L HA 0.506 4.847 4.340 0.001 0.000 0.284 4 L C -0.709 176.027 176.870 -0.223 0.000 1.013 4 L CA -0.403 54.173 54.840 -0.441 0.000 0.824 4 L CB 1.412 43.101 42.059 -0.617 0.000 1.221 4 L HN 0.273 nan 8.230 nan 0.000 0.418 5 V N 6.867 126.649 119.914 -0.220 0.000 2.406 5 V HA 0.424 4.544 4.120 0.001 0.000 0.272 5 V C 0.291 176.446 176.094 0.101 0.000 1.043 5 V CA -0.291 61.988 62.300 -0.034 0.000 0.915 5 V CB 1.120 32.935 31.823 -0.013 0.000 0.988 5 V HN 0.594 nan 8.190 nan 0.000 0.466 6 I N 5.006 125.669 120.570 0.155 0.000 2.382 6 I HA 0.333 4.503 4.170 0.001 0.000 0.285 6 I C -0.323 175.904 176.117 0.184 0.000 1.007 6 I CA -0.541 60.889 61.300 0.217 0.000 1.142 6 I CB 1.660 39.792 38.000 0.220 0.000 1.289 6 I HN 0.532 nan 8.210 nan 0.000 0.453 7 Q N 5.404 125.294 119.800 0.150 0.000 2.322 7 Q HA 0.327 4.667 4.340 0.001 0.000 0.256 7 Q C 0.512 176.518 176.000 0.011 0.000 0.960 7 Q CA -0.281 55.585 55.803 0.105 0.000 0.934 7 Q CB 1.838 30.642 28.738 0.110 0.000 1.200 7 Q HN 0.812 nan 8.270 nan 0.000 0.435 8 G N 3.960 112.769 108.800 0.016 0.000 2.593 8 G HA2 0.164 4.124 3.960 0.001 0.000 0.279 8 G HA3 0.164 4.124 3.960 0.001 0.000 0.279 8 G C -2.335 172.480 174.900 -0.142 0.000 1.329 8 G CA -0.637 44.422 45.100 -0.068 0.000 1.036 8 G HN 0.369 nan 8.290 nan 0.000 0.555 9 P HA 0.257 nan 4.420 nan 0.000 0.279 9 P C 0.126 177.329 177.300 -0.161 0.000 1.239 9 P CA -0.341 62.608 63.100 -0.252 0.000 0.789 9 P CB 1.115 32.511 31.700 -0.508 0.000 0.933 10 N N 0.195 118.846 118.700 -0.081 0.000 2.946 10 N HA -0.164 4.576 4.740 0.001 0.000 0.207 10 N C 0.989 176.478 175.510 -0.034 0.000 0.906 10 N CA 1.052 54.074 53.050 -0.047 0.000 1.035 10 N CB -1.903 36.557 38.487 -0.045 0.000 0.998 10 N HN 0.324 nan 8.380 nan 0.000 0.595 11 L N 1.710 122.911 121.223 -0.037 0.000 2.191 11 L HA -0.132 4.209 4.340 0.001 0.000 0.212 11 L C 2.014 178.859 176.870 -0.042 0.000 1.103 11 L CA 1.656 56.483 54.840 -0.022 0.000 0.769 11 L CB -0.481 41.578 42.059 0.001 0.000 0.908 11 L HN 0.393 nan 8.230 nan 0.000 0.438 12 N N 0.002 118.677 118.700 -0.043 0.000 2.513 12 N HA -0.252 4.489 4.740 0.001 0.000 0.187 12 N C 1.486 176.972 175.510 -0.039 0.000 1.056 12 N CA 1.372 54.397 53.050 -0.042 0.000 0.907 12 N CB -0.191 38.278 38.487 -0.030 0.000 0.954 12 N HN 0.338 nan 8.380 nan 0.000 0.445 13 M N -0.057 119.524 119.600 -0.032 0.000 2.465 13 M HA 0.271 4.751 4.480 0.001 0.000 0.249 13 M C -0.379 175.904 176.300 -0.028 0.000 1.130 13 M CA -0.119 55.166 55.300 -0.025 0.000 1.067 13 M CB 0.086 32.678 32.600 -0.014 0.000 1.394 13 M HN -0.076 nan 8.290 nan 0.000 0.483 14 L N 1.086 122.288 121.223 -0.035 0.000 2.628 14 L HA 0.342 4.683 4.340 0.001 0.000 0.274 14 L C 0.841 177.686 176.870 -0.041 0.000 1.209 14 L CA 0.562 55.382 54.840 -0.033 0.000 0.930 14 L CB -1.321 40.716 42.059 -0.037 0.000 1.183 14 L HN 0.366 nan 8.230 nan 0.000 0.492 24 M N 0.610 120.205 119.600 -0.008 0.000 2.596 24 M HA 0.447 4.927 4.480 0.001 0.000 0.364 24 M C -0.194 176.092 176.300 -0.023 0.000 1.158 24 M CA 0.151 55.443 55.300 -0.014 0.000 0.940 24 M CB 1.522 34.115 32.600 -0.012 0.000 1.388 24 M HN 0.148 nan 8.290 nan 0.000 0.522 25 V N 0.532 120.430 119.914 -0.026 0.000 2.716 25 V HA 0.642 4.762 4.120 0.001 0.000 0.304 25 V C 0.578 176.636 176.094 -0.061 0.000 1.053 25 V CA -0.454 61.820 62.300 -0.043 0.000 0.984 25 V CB 1.914 33.715 31.823 -0.036 0.000 1.021 25 V HN 0.533 nan 8.190 nan 0.000 0.467 26 T N 1.123 115.622 114.554 -0.091 0.000 2.949 26 T HA 0.442 4.792 4.350 0.001 0.000 0.287 26 T C 0.665 175.243 174.700 -0.203 0.000 1.034 26 T CA -0.495 61.532 62.100 -0.122 0.000 1.018 26 T CB 1.411 70.210 68.868 -0.113 0.000 1.135 26 T HN 0.336 nan 8.240 nan 0.000 0.532 27 L N 0.615 121.685 121.223 -0.254 0.000 2.109 27 L HA 0.112 4.452 4.340 0.001 0.000 0.207 27 L C 1.941 178.396 176.870 -0.692 0.000 1.086 27 L CA 1.883 56.453 54.840 -0.451 0.000 0.760 27 L CB -0.791 41.042 42.059 -0.377 0.000 0.910 27 L HN 0.727 nan 8.230 nan 0.000 0.437 28 D N -0.650 119.468 120.400 -0.471 0.000 2.144 28 D HA -0.220 4.421 4.640 0.001 0.000 0.199 28 D C 2.183 178.252 176.300 -0.385 0.000 0.984 28 D CA 1.224 54.946 54.000 -0.463 0.000 0.834 28 D CB -0.092 40.512 40.800 -0.325 0.000 0.955 28 D HN 0.489 nan 8.370 nan 0.000 0.465 29 Q N -0.166 119.462 119.800 -0.286 0.000 2.124 29 Q HA -0.070 4.270 4.340 0.001 0.000 0.202 29 Q C 2.347 178.219 176.000 -0.214 0.000 0.977 29 Q CA 0.718 56.402 55.803 -0.199 0.000 0.850 29 Q CB -0.016 28.638 28.738 -0.139 0.000 0.901 29 Q HN 0.362 nan 8.270 nan 0.000 0.429 30 I N -0.420 119.959 120.570 -0.318 0.000 2.394 30 I HA -0.265 3.906 4.170 0.001 0.000 0.251 30 I C 1.729 177.688 176.117 -0.264 0.000 1.136 30 I CA 1.178 62.299 61.300 -0.297 0.000 1.425 30 I CB -0.245 37.519 38.000 -0.393 0.000 1.079 30 I HN 0.300 nan 8.210 nan 0.000 0.425 31 H N 0.599 119.398 119.070 -0.452 0.000 2.363 31 H HA -0.129 4.427 4.556 0.001 0.000 0.301 31 H C 2.179 177.299 175.328 -0.347 0.000 1.074 31 H CA 1.240 56.874 56.048 -0.690 0.000 1.354 31 H CB 0.067 29.001 29.762 -1.381 0.000 1.397 31 H HN 0.465 nan 8.280 nan 0.000 0.516 32 E N 1.385 121.509 120.200 -0.127 0.000 2.072 32 E HA -0.142 4.208 4.350 0.001 0.000 0.191 32 E C 2.001 178.611 176.600 0.017 0.000 0.985 32 E CA 1.016 57.395 56.400 -0.035 0.000 0.801 32 E CB -0.294 29.382 29.700 -0.040 0.000 0.750 32 E HN 0.463 nan 8.360 nan 0.000 0.452 33 I N 1.184 121.751 120.570 -0.005 0.000 2.113 33 I HA -0.383 3.787 4.170 0.001 0.000 0.242 33 I C 2.860 179.037 176.117 0.099 0.000 1.057 33 I CA 1.776 63.096 61.300 0.033 0.000 1.314 33 I CB -0.392 37.607 38.000 -0.002 0.000 1.022 33 I HN 0.184 nan 8.210 nan 0.000 0.408 34 M N -0.356 119.310 119.600 0.111 0.000 2.115 34 M HA -0.333 4.148 4.480 0.001 0.000 0.258 34 M C 2.455 178.915 176.300 0.267 0.000 1.071 34 M CA 2.065 57.491 55.300 0.209 0.000 1.100 34 M CB -0.615 32.168 32.600 0.306 0.000 1.292 34 M HN 0.211 nan 8.290 nan 0.000 0.415 35 Q N -0.471 119.473 119.800 0.240 0.000 2.096 35 Q HA -0.204 4.137 4.340 0.001 0.000 0.208 35 Q C 1.834 177.898 176.000 0.107 0.000 0.993 35 Q CA 2.604 58.504 55.803 0.162 0.000 0.862 35 Q CB -0.219 28.597 28.738 0.131 0.000 0.915 35 Q HN 0.542 nan 8.270 nan 0.000 0.416 36 T N -0.075 114.545 114.554 0.110 0.000 2.881 36 T HA -0.163 4.187 4.350 0.001 0.000 0.270 36 T C 1.111 175.891 174.700 0.134 0.000 1.068 36 T CA 1.157 63.311 62.100 0.090 0.000 1.131 36 T CB -0.253 68.665 68.868 0.082 0.000 0.871 36 T HN 0.363 nan 8.240 nan 0.000 0.479 37 F N 0.862 120.821 119.950 0.015 0.000 2.754 37 F HA 0.222 4.749 4.527 0.001 0.000 0.297 37 F C 1.625 177.427 175.800 0.002 0.000 1.122 37 F CA 0.039 58.046 58.000 0.012 0.000 1.400 37 F CB 0.161 39.178 39.000 0.028 0.000 1.117 37 F HN -0.098 nan 8.300 nan 0.000 0.587 38 V N 0.640 120.574 119.914 0.033 0.000 2.403 38 V HA -0.033 4.087 4.120 0.001 0.000 0.239 38 V C 2.720 178.743 176.094 -0.120 0.000 1.041 38 V CA 1.915 64.164 62.300 -0.084 0.000 1.051 38 V CB -1.258 30.570 31.823 0.010 0.000 0.704 38 V HN 0.211 nan 8.190 nan 0.000 0.472 39 K N 0.103 120.460 120.400 -0.073 0.000 2.160 39 K HA -0.274 4.047 4.320 0.001 0.000 0.206 39 K C 2.043 178.586 176.600 -0.096 0.000 1.047 39 K CA 2.112 58.346 56.287 -0.088 0.000 0.930 39 K CB -0.689 31.764 32.500 -0.079 0.000 0.720 39 K HN 0.519 nan 8.250 nan 0.000 0.450 40 Q N -0.156 119.582 119.800 -0.104 0.000 2.036 40 Q HA 0.012 4.353 4.340 0.001 0.000 0.195 40 Q C 2.479 178.371 176.000 -0.181 0.000 0.971 40 Q CA 1.940 57.674 55.803 -0.114 0.000 0.826 40 Q CB -0.820 27.876 28.738 -0.070 0.000 0.896 40 Q HN 0.488 nan 8.270 nan 0.000 0.449 41 G N 1.493 110.102 108.800 -0.318 0.000 2.537 41 G HA2 -0.278 3.683 3.960 0.001 0.000 0.220 41 G HA3 -0.278 3.683 3.960 0.001 0.000 0.220 41 G C 0.478 175.252 174.900 -0.210 0.000 1.111 41 G CA 0.841 45.730 45.100 -0.352 0.000 0.748 41 G HN 0.592 nan 8.290 nan 0.000 0.564 42 N N -1.285 117.317 118.700 -0.164 0.000 2.688 42 N HA -0.128 4.613 4.740 0.001 0.000 0.261 42 N C -0.772 174.673 175.510 -0.108 0.000 1.116 42 N CA 0.528 53.508 53.050 -0.117 0.000 0.689 42 N CB -1.397 37.035 38.487 -0.091 0.000 0.882 42 N HN 0.371 nan 8.380 nan 0.000 0.554 43 L N 0.852 122.007 121.223 -0.112 0.000 2.406 43 L HA 0.305 4.646 4.340 0.001 0.000 0.272 43 L C 0.207 177.022 176.870 -0.093 0.000 0.980 43 L CA -0.866 53.913 54.840 -0.101 0.000 0.831 43 L CB 1.771 43.761 42.059 -0.115 0.000 1.253 43 L HN 0.001 nan 8.230 nan 0.000 0.406 44 D N 2.902 123.250 120.400 -0.086 0.000 2.600 44 D HA 0.263 4.903 4.640 0.001 0.000 0.226 44 D C -0.781 175.377 176.300 -0.236 0.000 1.119 44 D CA 0.193 54.127 54.000 -0.109 0.000 1.051 44 D CB 0.252 41.023 40.800 -0.049 0.000 1.106 44 D HN 0.054 nan 8.370 nan 0.000 0.491 45 V N 2.177 121.967 119.914 -0.207 0.000 2.495 45 V HA 0.353 4.473 4.120 0.001 0.000 0.298 45 V C 0.181 176.143 176.094 -0.220 0.000 1.031 45 V CA -0.979 61.186 62.300 -0.225 0.000 0.871 45 V CB 1.980 33.743 31.823 -0.099 0.000 0.988 45 V HN 0.220 nan 8.190 nan 0.000 0.432 46 E N 3.851 123.900 120.200 -0.251 0.000 2.133 46 E HA 0.570 4.920 4.350 0.001 0.000 0.274 46 E C -1.385 175.178 176.600 -0.062 0.000 0.930 46 E CA -0.530 55.808 56.400 -0.103 0.000 0.770 46 E CB 1.506 31.213 29.700 0.012 0.000 1.104 46 E HN 0.560 nan 8.360 nan 0.000 0.403 47 L N 3.211 124.345 121.223 -0.148 0.000 2.343 47 L HA 0.439 4.780 4.340 0.001 0.000 0.275 47 L C 0.090 176.771 176.870 -0.315 0.000 1.056 47 L CA -0.434 54.207 54.840 -0.332 0.000 0.804 47 L CB 1.399 43.067 42.059 -0.651 0.000 1.203 47 L HN 0.551 nan 8.230 nan 0.000 0.440 48 E N 1.621 121.591 120.200 -0.385 0.000 2.199 48 E HA 0.471 4.821 4.350 0.001 0.000 0.265 48 E C -1.692 174.653 176.600 -0.425 0.000 0.882 48 E CA -0.588 55.688 56.400 -0.207 0.000 0.759 48 E CB 1.263 30.940 29.700 -0.039 0.000 1.148 48 E HN 0.268 nan 8.360 nan 0.000 0.412 49 F N 3.869 123.836 119.950 0.027 0.000 2.450 49 F HA 0.567 5.094 4.527 0.001 0.000 0.332 49 F C -0.616 175.269 175.800 0.141 0.000 1.093 49 F CA -0.764 57.195 58.000 -0.067 0.000 1.003 49 F CB 1.344 40.164 39.000 -0.300 0.000 1.151 49 F HN 0.402 nan 8.300 nan 0.000 0.474 50 F N 3.982 124.023 119.950 0.152 0.000 2.787 50 F HA 0.312 4.840 4.527 0.001 0.000 0.340 50 F C -1.168 174.706 175.800 0.123 0.000 1.232 50 F CA -0.531 57.523 58.000 0.090 0.000 1.051 50 F CB 1.024 40.031 39.000 0.012 0.000 1.330 50 F HN 0.391 nan 8.300 nan 0.000 0.522 51 Q N 4.043 123.589 119.800 -0.424 0.000 2.345 51 Q HA 0.674 5.015 4.340 0.001 0.000 0.268 51 Q C -1.431 174.169 176.000 -0.667 0.000 1.054 51 Q CA -0.200 55.348 55.803 -0.424 0.000 0.835 51 Q CB 2.484 31.151 28.738 -0.118 0.000 1.339 51 Q HN 0.832 nan 8.270 nan 0.000 0.447 52 T N 1.608 115.905 114.554 -0.429 0.000 2.802 52 T HA 0.370 4.721 4.350 0.001 0.000 0.311 52 T C -0.469 174.224 174.700 -0.012 0.000 1.405 52 T CA -0.427 61.529 62.100 -0.241 0.000 1.016 52 T CB 0.990 69.718 68.868 -0.233 0.000 1.352 52 T HN 0.604 nan 8.240 nan 0.000 0.498 53 N N 0.441 119.246 118.700 0.176 0.000 2.282 53 N HA 0.258 4.999 4.740 0.001 0.000 0.185 53 N C -0.709 175.135 175.510 0.556 0.000 1.099 53 N CA 0.210 53.434 53.050 0.289 0.000 0.878 53 N CB 0.173 38.858 38.487 0.329 0.000 0.993 53 N HN 0.397 nan 8.380 nan 0.000 0.481 54 F N 1.453 121.522 119.950 0.197 0.000 2.405 54 F HA 0.244 4.772 4.527 0.001 0.000 0.355 54 F C 1.775 177.738 175.800 0.271 0.000 1.121 54 F CA -1.487 56.647 58.000 0.223 0.000 1.112 54 F CB 1.193 40.269 39.000 0.128 0.000 1.126 54 F HN -0.015 nan 8.300 nan 0.000 0.481 55 E N 2.683 123.030 120.200 0.245 0.000 2.110 55 E HA -0.151 4.200 4.350 0.001 0.000 0.193 55 E C 2.121 178.765 176.600 0.073 0.000 0.988 55 E CA 1.405 57.785 56.400 -0.033 0.000 0.804 55 E CB -0.046 29.224 29.700 -0.716 0.000 0.745 55 E HN 0.915 nan 8.360 nan 0.000 0.458 56 G N 0.891 109.748 108.800 0.094 0.000 2.446 56 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 56 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 56 G C 1.411 176.418 174.900 0.179 0.000 1.168 56 G CA 0.873 46.042 45.100 0.114 0.000 0.771 56 G HN 0.331 nan 8.290 nan 0.000 0.551 57 E N -0.146 120.220 120.200 0.278 0.000 2.110 57 E HA -0.067 4.284 4.350 0.001 0.000 0.193 57 E C 2.535 179.342 176.600 0.344 0.000 0.988 57 E CA 0.551 57.129 56.400 0.297 0.000 0.804 57 E CB -0.131 29.752 29.700 0.304 0.000 0.745 57 E HN 0.518 nan 8.360 nan 0.000 0.458 58 I N 0.669 121.435 120.570 0.327 0.000 2.226 58 I HA -0.269 3.902 4.170 0.001 0.000 0.245 58 I C 2.251 178.482 176.117 0.190 0.000 1.100 58 I CA 0.985 62.466 61.300 0.302 0.000 1.374 58 I CB -0.287 37.883 38.000 0.283 0.000 1.057 58 I HN 0.130 nan 8.210 nan 0.000 0.413 59 I N 0.762 121.413 120.570 0.136 0.000 2.226 59 I HA -0.294 3.876 4.170 0.001 0.000 0.245 59 I C 2.100 178.255 176.117 0.064 0.000 1.100 59 I CA 1.367 62.715 61.300 0.080 0.000 1.374 59 I CB -0.522 37.505 38.000 0.045 0.000 1.057 59 I HN 0.183 nan 8.210 nan 0.000 0.413 60 D N 0.977 121.421 120.400 0.072 0.000 2.106 60 D HA -0.250 4.390 4.640 0.001 0.000 0.191 60 D C 2.104 178.406 176.300 0.003 0.000 0.997 60 D CA 1.436 55.461 54.000 0.040 0.000 0.834 60 D CB -0.190 40.644 40.800 0.056 0.000 0.956 60 D HN 0.099 nan 8.370 nan 0.000 0.448 61 K N 0.103 120.503 120.400 0.001 0.000 2.211 61 K HA 0.032 4.352 4.320 0.001 0.000 0.203 61 K C 1.945 178.511 176.600 -0.057 0.000 1.050 61 K CA 0.568 56.785 56.287 -0.117 0.000 0.945 61 K CB -0.189 32.163 32.500 -0.246 0.000 0.732 61 K HN 0.158 nan 8.250 nan 0.000 0.451 62 I N 0.268 120.842 120.570 0.007 0.000 2.333 62 I HA -0.230 3.940 4.170 0.001 0.000 0.246 62 I C 2.292 178.417 176.117 0.012 0.000 1.106 62 I CA 0.979 62.287 61.300 0.014 0.000 1.411 62 I CB -0.155 37.867 38.000 0.037 0.000 1.082 62 I HN 0.226 nan 8.210 nan 0.000 0.420 63 Q N 0.621 120.428 119.800 0.012 0.000 2.050 63 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 63 Q C 2.050 178.055 176.000 0.007 0.000 0.980 63 Q CA 1.709 57.519 55.803 0.011 0.000 0.840 63 Q CB -0.114 28.630 28.738 0.010 0.000 0.898 63 Q HN 0.522 nan 8.270 nan 0.000 0.424 64 E N 0.511 120.707 120.200 -0.006 0.000 2.026 64 E HA -0.275 4.075 4.350 0.001 0.000 0.206 64 E C 2.046 178.667 176.600 0.036 0.000 1.028 64 E CA 1.677 58.076 56.400 -0.003 0.000 0.845 64 E CB -0.336 29.342 29.700 -0.037 0.000 0.772 64 E HN 0.371 nan 8.360 nan 0.000 0.462 65 S N 0.821 116.556 115.700 0.059 0.000 2.448 65 S HA -0.270 4.201 4.470 0.001 0.000 0.250 65 S C 2.080 176.742 174.600 0.102 0.000 1.088 65 S CA 1.826 60.109 58.200 0.138 0.000 1.058 65 S CB -1.037 62.211 63.200 0.080 0.000 0.873 65 S HN 0.135 nan 8.310 nan 0.000 0.473 66 V N 1.953 121.899 119.914 0.053 0.000 2.720 66 V HA 0.052 4.173 4.120 0.001 0.000 0.256 66 V C 1.933 178.039 176.094 0.019 0.000 1.082 66 V CA 1.057 63.377 62.300 0.034 0.000 1.101 66 V CB -1.646 30.190 31.823 0.022 0.000 0.693 66 V HN 0.719 nan 8.190 nan 0.000 0.479 67 G N 1.629 110.438 108.800 0.015 0.000 2.661 67 G HA2 0.161 4.122 3.960 0.001 0.000 0.292 67 G HA3 0.161 4.122 3.960 0.001 0.000 0.292 67 G C 0.564 175.452 174.900 -0.021 0.000 0.781 67 G CA 0.353 45.449 45.100 -0.007 0.000 1.860 67 G HN 0.586 nan 8.290 nan 0.000 0.512 68 S N 1.818 117.504 115.700 -0.024 0.000 2.945 68 S HA -0.022 4.448 4.470 0.001 0.000 0.344 68 S C 0.372 174.916 174.600 -0.092 0.000 1.066 68 S CA -0.030 58.153 58.200 -0.028 0.000 1.721 68 S CB 0.753 63.940 63.200 -0.023 0.000 1.330 68 S HN 0.563 nan 8.310 nan 0.000 0.623 69 D N 1.349 121.664 120.400 -0.141 0.000 2.943 69 D HA 0.153 4.794 4.640 0.001 0.000 0.282 69 D C -0.079 175.990 176.300 -0.385 0.000 1.148 69 D CA 0.702 54.458 54.000 -0.406 0.000 1.006 69 D CB 0.169 40.485 40.800 -0.806 0.000 1.168 69 D HN 0.633 nan 8.370 nan 0.000 0.450 70 Y N 0.886 121.180 120.300 -0.010 0.000 2.488 70 Y HA 0.448 4.999 4.550 0.001 0.000 0.325 70 Y C 0.994 176.893 175.900 -0.002 0.000 1.204 70 Y CA -0.575 57.524 58.100 -0.001 0.000 1.229 70 Y CB 0.825 39.279 38.460 -0.010 0.000 1.274 70 Y HN -0.205 nan 8.280 nan 0.000 0.493 71 E N 0.060 120.367 120.200 0.178 0.000 2.601 71 E HA 0.360 4.711 4.350 0.001 0.000 0.219 71 E C 0.045 176.696 176.600 0.086 0.000 0.964 71 E CA -0.120 56.338 56.400 0.098 0.000 1.050 71 E CB 1.227 30.970 29.700 0.070 0.000 1.068 71 E HN 0.837 nan 8.360 nan 0.000 0.496 72 G N 0.537 109.395 108.800 0.096 0.000 2.673 72 G HA2 0.583 4.544 3.960 0.001 0.000 0.292 72 G HA3 0.583 4.544 3.960 0.001 0.000 0.292 72 G C -1.519 173.396 174.900 0.024 0.000 1.450 72 G CA -0.713 44.420 45.100 0.055 0.000 0.837 72 G HN -0.006 nan 8.290 nan 0.000 0.505 73 I N 0.616 121.194 120.570 0.013 0.000 2.509 73 I HA 0.472 4.643 4.170 0.001 0.000 0.293 73 I C -0.645 175.480 176.117 0.012 0.000 1.020 73 I CA -0.810 60.486 61.300 -0.007 0.000 1.088 73 I CB 2.397 40.397 38.000 -0.001 0.000 1.267 73 I HN 0.221 nan 8.210 nan 0.000 0.430 74 I N 6.740 127.321 120.570 0.018 0.000 2.362 74 I HA 0.483 4.653 4.170 0.001 0.000 0.289 74 I C -0.653 175.514 176.117 0.083 0.000 0.994 74 I CA -0.380 60.952 61.300 0.054 0.000 1.158 74 I CB 1.800 39.856 38.000 0.095 0.000 1.315 74 I HN 0.438 nan 8.210 nan 0.000 0.451 75 I N 6.588 127.192 120.570 0.056 0.000 2.582 75 I HA 0.419 4.589 4.170 0.001 0.000 0.292 75 I C -1.235 174.879 176.117 -0.006 0.000 1.066 75 I CA -0.497 60.842 61.300 0.064 0.000 1.053 75 I CB 1.867 39.900 38.000 0.056 0.000 1.241 75 I HN 0.483 nan 8.210 nan 0.000 0.421 76 N N 8.426 127.152 118.700 0.043 0.000 2.776 76 N HA 0.445 5.185 4.740 0.001 0.000 0.245 76 N C -2.364 173.148 175.510 0.004 0.000 1.121 76 N CA -2.374 50.648 53.050 -0.047 0.000 0.852 76 N CB 1.435 39.962 38.487 0.067 0.000 1.142 76 N HN 0.252 nan 8.380 nan 0.000 0.514 77 P HA 0.072 nan 4.420 nan 0.000 0.236 77 P C 0.854 178.149 177.300 -0.009 0.000 1.172 77 P CA 0.531 63.668 63.100 0.061 0.000 0.759 77 P CB -0.252 31.517 31.700 0.114 0.000 0.843 78 G N 0.825 109.619 108.800 -0.011 0.000 2.578 78 G HA2 -0.349 3.611 3.960 0.001 0.000 0.313 78 G HA3 -0.349 3.611 3.960 0.001 0.000 0.313 78 G C 1.309 176.167 174.900 -0.069 0.000 1.324 78 G CA 0.405 45.482 45.100 -0.039 0.000 0.955 78 G HN 0.331 nan 8.290 nan 0.000 0.541 79 A N -1.577 121.193 122.820 -0.084 0.000 2.024 79 A HA 0.186 4.507 4.320 0.001 0.000 0.220 79 A C 2.204 179.879 177.584 0.152 0.000 1.164 79 A CA 2.481 54.572 52.037 0.089 0.000 0.643 79 A CB -0.486 18.598 19.000 0.141 0.000 0.806 79 A HN 0.829 nan 8.150 nan 0.000 0.451 80 F N 1.170 121.142 119.950 0.037 0.000 2.287 80 F HA -0.156 4.372 4.527 0.001 0.000 0.301 80 F C 2.581 178.388 175.800 0.011 0.000 1.069 80 F CA 0.556 58.580 58.000 0.039 0.000 1.372 80 F CB -1.480 37.547 39.000 0.044 0.000 1.056 80 F HN 0.168 nan 8.300 nan 0.000 0.523 81 S N -0.410 115.330 115.700 0.066 0.000 2.380 81 S HA -0.264 4.206 4.470 0.001 0.000 0.229 81 S C 1.800 176.410 174.600 0.016 0.000 1.050 81 S CA 1.919 60.100 58.200 -0.032 0.000 1.100 81 S CB -0.665 62.391 63.200 -0.240 0.000 0.984 81 S HN 0.500 nan 8.310 nan 0.000 0.434 82 H N 0.277 119.489 119.070 0.237 0.000 2.462 82 H HA 0.035 4.592 4.556 0.001 0.000 0.292 82 H C 2.570 178.070 175.328 0.287 0.000 1.049 82 H CA 1.702 57.856 56.048 0.177 0.000 1.334 82 H CB -0.635 29.227 29.762 0.166 0.000 1.404 82 H HN 0.639 nan 8.280 nan 0.000 0.544 83 T N -2.087 112.719 114.554 0.421 0.000 3.071 83 T HA 0.028 4.378 4.350 0.001 0.000 0.239 83 T C 1.394 176.240 174.700 0.242 0.000 0.997 83 T CA 0.285 62.601 62.100 0.361 0.000 1.134 83 T CB -0.423 68.578 68.868 0.222 0.000 0.928 83 T HN 0.098 nan 8.240 nan 0.000 0.453 84 S N 1.156 116.951 115.700 0.160 0.000 3.517 84 S HA 0.276 4.746 4.470 0.001 0.000 0.284 84 S C 1.261 175.799 174.600 -0.104 0.000 1.260 84 S CA -0.492 57.691 58.200 -0.029 0.000 0.975 84 S CB -1.337 61.824 63.200 -0.064 0.000 1.540 84 S HN 0.454 nan 8.310 nan 0.000 0.506 85 I N 3.680 124.045 120.570 -0.342 0.000 2.229 85 I HA -0.308 3.863 4.170 0.001 0.000 0.250 85 I C 2.633 178.648 176.117 -0.170 0.000 1.096 85 I CA 1.770 62.842 61.300 -0.379 0.000 1.358 85 I CB -0.426 37.318 38.000 -0.427 0.000 1.047 85 I HN 0.721 nan 8.210 nan 0.000 0.422 86 A N 0.348 123.086 122.820 -0.137 0.000 1.933 86 A HA -0.159 4.161 4.320 0.001 0.000 0.218 86 A C 2.290 179.846 177.584 -0.047 0.000 1.175 86 A CA 1.618 53.601 52.037 -0.090 0.000 0.628 86 A CB -0.719 18.221 19.000 -0.099 0.000 0.814 86 A HN 0.448 nan 8.150 nan 0.000 0.444 87 I N -0.737 119.816 120.570 -0.028 0.000 2.400 87 I HA -0.133 4.037 4.170 0.001 0.000 0.248 87 I C 2.911 179.050 176.117 0.037 0.000 1.109 87 I CA 0.711 62.026 61.300 0.025 0.000 1.425 87 I CB -0.289 37.753 38.000 0.070 0.000 1.094 87 I HN 0.319 nan 8.210 nan 0.000 0.425 88 A N 0.788 123.629 122.820 0.036 0.000 1.927 88 A HA -0.299 4.022 4.320 0.001 0.000 0.220 88 A C 1.897 179.496 177.584 0.026 0.000 1.185 88 A CA 2.474 54.542 52.037 0.051 0.000 0.639 88 A CB -0.647 18.389 19.000 0.060 0.000 0.820 88 A HN 0.351 nan 8.150 nan 0.000 0.451 89 D N -0.481 119.918 120.400 -0.002 0.000 2.091 89 D HA 0.073 4.713 4.640 0.001 0.000 0.199 89 D C 2.361 178.667 176.300 0.010 0.000 0.980 89 D CA 1.445 55.444 54.000 -0.002 0.000 0.831 89 D CB -0.649 40.139 40.800 -0.021 0.000 0.987 89 D HN 0.380 nan 8.370 nan 0.000 0.460 90 A N 1.422 124.249 122.820 0.012 0.000 1.894 90 A HA -0.281 4.040 4.320 0.001 0.000 0.220 90 A C 2.367 179.968 177.584 0.029 0.000 1.237 90 A CA 1.895 53.945 52.037 0.022 0.000 0.660 90 A CB -1.153 17.865 19.000 0.030 0.000 0.835 90 A HN 0.275 nan 8.150 nan 0.000 0.461 91 I N -1.262 119.330 120.570 0.037 0.000 2.118 91 I HA -0.362 3.809 4.170 0.001 0.000 0.241 91 I C 2.743 178.881 176.117 0.036 0.000 1.070 91 I CA 2.233 63.558 61.300 0.041 0.000 1.327 91 I CB -0.501 37.529 38.000 0.050 0.000 1.034 91 I HN 0.381 nan 8.210 nan 0.000 0.405 92 M N 0.273 119.894 119.600 0.034 0.000 2.435 92 M HA -0.145 4.335 4.480 0.001 0.000 0.262 92 M C 0.539 176.855 176.300 0.026 0.000 1.065 92 M CA 1.413 56.732 55.300 0.031 0.000 1.076 92 M CB -0.103 32.515 32.600 0.029 0.000 1.403 92 M HN 0.282 nan 8.290 nan 0.000 0.454 93 L N -4.240 116.997 121.223 0.023 0.000 3.083 93 L HA 0.585 4.926 4.340 0.001 0.000 0.286 93 L C 0.796 177.680 176.870 0.022 0.000 1.307 93 L CA -0.312 54.541 54.840 0.020 0.000 0.897 93 L CB -0.555 41.513 42.059 0.015 0.000 1.306 93 L HN -0.126 nan 8.230 nan 0.000 0.569 94 A N 0.313 123.149 122.820 0.027 0.000 2.044 94 A HA 0.547 4.867 4.320 0.001 0.000 0.213 94 A C 2.070 179.673 177.584 0.032 0.000 1.169 94 A CA 0.881 52.936 52.037 0.030 0.000 0.724 94 A CB -0.344 18.676 19.000 0.034 0.000 0.840 94 A HN 1.031 nan 8.150 nan 0.000 0.463 95 G N -0.604 108.214 108.800 0.030 0.000 2.234 95 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 95 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 95 G C 0.299 175.220 174.900 0.035 0.000 0.987 95 G CA 0.997 46.115 45.100 0.030 0.000 0.625 95 G HN 1.085 nan 8.290 nan 0.000 0.532 96 K N -0.423 120.000 120.400 0.039 0.000 2.495 96 K HA 0.646 4.966 4.320 0.001 0.000 0.268 96 K C -3.274 173.351 176.600 0.041 0.000 1.008 96 K CA -2.021 54.292 56.287 0.043 0.000 0.882 96 K CB 0.790 33.321 32.500 0.051 0.000 1.443 96 K HN -0.065 nan 8.250 nan 0.000 0.447 97 P HA -0.040 nan 4.420 nan 0.000 0.257 97 P C -0.862 176.458 177.300 0.033 0.000 1.153 97 P CA 0.115 63.237 63.100 0.037 0.000 0.762 97 P CB 0.263 31.985 31.700 0.037 0.000 0.743 98 V N 5.510 125.442 119.914 0.031 0.000 2.555 98 V HA 0.495 4.615 4.120 0.001 0.000 0.302 98 V C 0.302 176.408 176.094 0.020 0.000 1.038 98 V CA -0.520 61.797 62.300 0.027 0.000 0.887 98 V CB 1.980 33.822 31.823 0.031 0.000 0.991 98 V HN 0.295 nan 8.190 nan 0.000 0.434 99 I N 2.741 123.318 120.570 0.012 0.000 2.498 99 I HA 0.448 4.618 4.170 0.001 0.000 0.290 99 I C -0.206 175.895 176.117 -0.026 0.000 1.032 99 I CA -0.372 60.927 61.300 -0.002 0.000 1.073 99 I CB 2.118 40.114 38.000 -0.008 0.000 1.251 99 I HN 0.683 nan 8.210 nan 0.000 0.426 100 E N 5.371 125.544 120.200 -0.045 0.000 2.174 100 E HA 0.554 4.905 4.350 0.001 0.000 0.282 100 E C -1.552 174.927 176.600 -0.201 0.000 0.992 100 E CA -0.507 55.820 56.400 -0.121 0.000 0.803 100 E CB 1.549 31.195 29.700 -0.090 0.000 1.090 100 E HN 0.371 nan 8.360 nan 0.000 0.396 101 V N 5.508 125.225 119.914 -0.328 0.000 2.628 101 V HA 0.359 4.479 4.120 0.001 0.000 0.306 101 V C -0.833 174.950 176.094 -0.518 0.000 1.045 101 V CA -0.622 61.438 62.300 -0.400 0.000 0.905 101 V CB 1.856 33.337 31.823 -0.571 0.000 0.997 101 V HN 0.733 nan 8.190 nan 0.000 0.436 102 H N 5.408 124.397 119.070 -0.135 0.000 2.782 102 H HA 0.388 4.945 4.556 0.001 0.000 0.347 102 H C 0.428 175.721 175.328 -0.058 0.000 1.038 102 H CA -0.508 55.500 56.048 -0.066 0.000 1.255 102 H CB 2.195 31.946 29.762 -0.018 0.000 1.623 102 H HN 0.452 nan 8.280 nan 0.000 0.525 103 L N 1.320 122.606 121.223 0.104 0.000 1.989 103 L HA -0.124 4.217 4.340 0.001 0.000 0.211 103 L C 1.507 178.408 176.870 0.053 0.000 1.071 103 L CA 1.544 56.435 54.840 0.086 0.000 0.749 103 L CB -0.439 41.688 42.059 0.114 0.000 0.890 103 L HN 0.576 nan 8.230 nan 0.000 0.431 104 T N -2.235 112.349 114.554 0.050 0.000 2.754 104 T HA 0.064 4.414 4.350 0.001 0.000 0.286 104 T C 0.253 174.919 174.700 -0.055 0.000 0.997 104 T CA -0.729 61.363 62.100 -0.013 0.000 0.982 104 T CB 0.757 69.615 68.868 -0.016 0.000 1.027 104 T HN 0.040 nan 8.240 nan 0.000 0.529 105 N N 0.781 119.421 118.700 -0.101 0.000 2.558 105 N HA 0.144 4.884 4.740 0.001 0.000 0.233 105 N C 1.092 176.527 175.510 -0.126 0.000 1.038 105 N CA -1.031 51.944 53.050 -0.125 0.000 0.934 105 N CB -0.153 38.244 38.487 -0.150 0.000 1.175 105 N HN 0.729 nan 8.380 nan 0.000 0.512 106 I N 0.359 120.840 120.570 -0.148 0.000 2.567 106 I HA -0.134 4.037 4.170 0.001 0.000 0.257 106 I C 1.773 177.798 176.117 -0.154 0.000 1.184 106 I CA 0.736 61.937 61.300 -0.166 0.000 1.451 106 I CB -0.038 37.843 38.000 -0.199 0.000 1.089 106 I HN 0.273 nan 8.210 nan 0.000 0.441 107 Q N 2.023 121.747 119.800 -0.125 0.000 2.096 107 Q HA -0.083 4.257 4.340 0.001 0.000 0.204 107 Q C 2.116 178.043 176.000 -0.121 0.000 0.982 107 Q CA 2.060 57.798 55.803 -0.109 0.000 0.850 107 Q CB -0.349 28.338 28.738 -0.085 0.000 0.901 107 Q HN 0.736 nan 8.270 nan 0.000 0.422 108 A N 0.228 122.974 122.820 -0.123 0.000 2.411 108 A HA 0.178 4.498 4.320 0.001 0.000 0.251 108 A C 0.529 178.032 177.584 -0.136 0.000 1.317 108 A CA -0.102 51.864 52.037 -0.117 0.000 0.904 108 A CB 0.059 18.996 19.000 -0.105 0.000 0.993 108 A HN 0.080 nan 8.150 nan 0.000 0.504 109 R N -0.663 119.731 120.500 -0.177 0.000 3.328 109 R HA 0.444 4.784 4.340 0.001 0.000 0.232 109 R C -0.798 175.318 176.300 -0.307 0.000 1.606 109 R CA -1.049 54.918 56.100 -0.221 0.000 1.025 109 R CB 0.234 30.398 30.300 -0.228 0.000 1.701 109 R HN 0.255 nan 8.270 nan 0.000 0.526 110 E N 1.489 121.410 120.200 -0.465 0.000 2.467 110 E HA -0.134 4.217 4.350 0.001 0.000 0.264 110 E C 0.531 176.766 176.600 -0.608 0.000 1.020 110 E CA 0.240 56.252 56.400 -0.647 0.000 0.945 110 E CB 0.433 29.373 29.700 -1.267 0.000 0.942 110 E HN 0.414 nan 8.360 nan 0.000 0.449 111 E N 2.101 122.068 120.200 -0.388 0.000 2.108 111 E HA -0.267 4.084 4.350 0.001 0.000 0.203 111 E C 1.318 177.785 176.600 -0.222 0.000 1.022 111 E CA 1.954 58.215 56.400 -0.231 0.000 0.823 111 E CB -0.283 29.357 29.700 -0.100 0.000 0.744 111 E HN 0.678 nan 8.360 nan 0.000 0.456 112 F N -0.945 118.925 119.950 -0.132 0.000 2.494 112 F HA 0.073 4.601 4.527 0.001 0.000 0.298 112 F C 1.704 177.299 175.800 -0.341 0.000 1.106 112 F CA 0.723 58.624 58.000 -0.165 0.000 1.452 112 F CB -0.350 38.581 39.000 -0.116 0.000 1.085 112 F HN -0.109 nan 8.300 nan 0.000 0.569 113 R N 0.281 120.456 120.500 -0.542 0.000 2.362 113 R HA 0.145 4.485 4.340 0.001 0.000 0.227 113 R C 1.770 177.822 176.300 -0.413 0.000 0.905 113 R CA -0.074 55.503 56.100 -0.872 0.000 1.067 113 R CB -0.016 29.850 30.300 -0.724 0.000 1.078 113 R HN 0.283 nan 8.270 nan 0.000 0.516 114 K N 1.175 121.426 120.400 -0.250 0.000 2.057 114 K HA -0.146 4.174 4.320 0.001 0.000 0.207 114 K C 0.767 177.331 176.600 -0.060 0.000 1.049 114 K CA 1.267 57.473 56.287 -0.136 0.000 0.931 114 K CB -0.140 32.286 32.500 -0.124 0.000 0.714 114 K HN 0.167 nan 8.250 nan 0.000 0.440 115 N N -0.063 118.613 118.700 -0.041 0.000 2.473 115 N HA 0.061 4.802 4.740 0.001 0.000 0.291 115 N C -1.228 174.317 175.510 0.059 0.000 1.083 115 N CA -0.533 52.483 53.050 -0.057 0.000 0.951 115 N CB 1.646 40.024 38.487 -0.181 0.000 1.164 115 N HN -0.126 nan 8.380 nan 0.000 0.480 116 S N 2.611 118.321 115.700 0.016 0.000 2.605 116 S HA 0.305 4.775 4.470 0.001 0.000 0.308 116 S C -0.339 174.286 174.600 0.041 0.000 1.113 116 S CA -0.624 57.611 58.200 0.058 0.000 1.049 116 S CB 0.505 63.774 63.200 0.115 0.000 1.001 116 S HN 0.655 nan 8.310 nan 0.000 0.480 117 Y N 2.847 123.201 120.300 0.091 0.000 2.314 117 Y HA -0.023 4.527 4.550 0.001 0.000 0.294 117 Y C 2.991 178.929 175.900 0.064 0.000 1.119 117 Y CA 1.574 59.717 58.100 0.071 0.000 1.179 117 Y CB -0.686 37.812 38.460 0.063 0.000 1.025 117 Y HN 0.854 nan 8.280 nan 0.000 0.541 118 T N -2.962 111.747 114.554 0.258 0.000 2.720 118 T HA -0.165 4.185 4.350 0.001 0.000 0.268 118 T C 2.292 177.068 174.700 0.127 0.000 1.037 118 T CA 1.370 63.568 62.100 0.163 0.000 1.144 118 T CB -1.100 67.851 68.868 0.139 0.000 0.864 118 T HN 0.373 nan 8.240 nan 0.000 0.444 119 G N 0.874 109.754 108.800 0.133 0.000 2.484 119 G HA2 0.212 4.172 3.960 0.001 0.000 0.218 119 G HA3 0.212 4.172 3.960 0.001 0.000 0.218 119 G C 1.815 176.769 174.900 0.090 0.000 1.130 119 G CA 0.551 45.717 45.100 0.110 0.000 0.784 119 G HN 0.741 nan 8.290 nan 0.000 0.543 120 A N 0.680 123.560 122.820 0.099 0.000 2.067 120 A HA 0.404 4.724 4.320 0.001 0.000 0.219 120 A C 2.575 180.208 177.584 0.081 0.000 1.158 120 A CA 1.999 54.088 52.037 0.086 0.000 0.661 120 A CB -0.287 18.772 19.000 0.098 0.000 0.801 120 A HN 0.597 nan 8.150 nan 0.000 0.452 121 A N -1.255 121.618 122.820 0.088 0.000 1.942 121 A HA 0.215 4.536 4.320 0.001 0.000 0.209 121 A C 1.194 178.812 177.584 0.057 0.000 1.214 121 A CA 0.485 52.565 52.037 0.072 0.000 0.686 121 A CB -0.832 18.213 19.000 0.075 0.000 0.871 121 A HN 0.464 nan 8.150 nan 0.000 0.460 122 C N 0.381 119.715 119.300 0.056 0.000 2.641 122 C HA 0.303 4.763 4.460 0.001 0.000 0.412 122 C C 2.235 177.249 174.990 0.040 0.000 1.312 122 C CA 0.281 59.325 59.018 0.043 0.000 1.838 122 C CB -0.073 27.689 27.740 0.037 0.000 2.682 122 C HN 0.616 nan 8.230 nan 0.000 0.627 123 G N 1.541 110.361 108.800 0.034 0.000 2.484 123 G HA2 0.377 4.337 3.960 0.001 0.000 0.218 123 G HA3 0.377 4.337 3.960 0.001 0.000 0.218 123 G C 0.606 175.523 174.900 0.029 0.000 1.130 123 G CA 0.917 46.036 45.100 0.031 0.000 0.784 123 G HN 1.089 nan 8.290 nan 0.000 0.543 124 G N -1.571 107.245 108.800 0.027 0.000 2.659 124 G HA2 0.526 4.486 3.960 0.001 0.000 0.296 124 G HA3 0.526 4.486 3.960 0.001 0.000 0.296 124 G C -1.978 172.937 174.900 0.026 0.000 1.369 124 G CA -0.408 44.706 45.100 0.024 0.000 0.937 124 G HN 0.362 nan 8.290 nan 0.000 0.485 125 V N 1.169 121.106 119.914 0.037 0.000 2.733 125 V HA 0.540 4.660 4.120 0.001 0.000 0.306 125 V C -0.694 175.442 176.094 0.070 0.000 1.084 125 V CA -0.566 61.766 62.300 0.052 0.000 0.905 125 V CB 1.762 33.640 31.823 0.091 0.000 1.010 125 V HN 0.702 nan 8.190 nan 0.000 0.424 126 I N 5.747 126.352 120.570 0.059 0.000 2.433 126 I HA 0.760 4.931 4.170 0.001 0.000 0.292 126 I C -0.271 175.941 176.117 0.158 0.000 1.001 126 I CA -0.391 60.980 61.300 0.118 0.000 1.119 126 I CB 1.775 39.795 38.000 0.032 0.000 1.289 126 I HN 0.780 nan 8.210 nan 0.000 0.438 127 M N 3.619 123.347 119.600 0.213 0.000 2.465 127 M HA 0.765 5.245 4.480 0.001 0.000 0.284 127 M C 0.002 176.246 176.300 -0.093 0.000 1.212 127 M CA -0.384 54.996 55.300 0.132 0.000 0.910 127 M CB 2.387 35.060 32.600 0.123 0.000 1.725 127 M HN 0.689 nan 8.290 nan 0.000 0.477 128 G N 1.215 109.920 108.800 -0.158 0.000 2.184 128 G HA2 -0.190 3.770 3.960 0.001 0.000 0.206 128 G HA3 -0.190 3.770 3.960 0.001 0.000 0.206 128 G C -0.173 174.446 174.900 -0.469 0.000 0.995 128 G CA 0.294 45.167 45.100 -0.377 0.000 0.651 128 G HN 0.739 nan 8.290 nan 0.000 0.511 129 F N 1.653 121.592 119.950 -0.019 0.000 2.695 129 F HA 0.451 4.978 4.527 0.001 0.000 0.303 129 F C 1.920 177.715 175.800 -0.008 0.000 1.091 129 F CA 1.079 59.066 58.000 -0.021 0.000 1.300 129 F CB 0.693 39.669 39.000 -0.039 0.000 1.071 129 F HN 0.736 nan 8.300 nan 0.000 0.578 130 G N 1.269 110.138 108.800 0.115 0.000 2.698 130 G HA2 -0.273 3.687 3.960 0.001 0.000 0.233 130 G HA3 -0.273 3.687 3.960 0.001 0.000 0.233 130 G C -1.907 173.085 174.900 0.153 0.000 1.352 130 G CA -0.477 44.687 45.100 0.106 0.000 0.879 130 G HN 0.094 nan 8.290 nan 0.000 0.567 131 P HA -0.073 nan 4.420 nan 0.000 0.216 131 P C 2.285 179.712 177.300 0.211 0.000 1.150 131 P CA 1.581 64.823 63.100 0.236 0.000 0.843 131 P CB -0.046 31.722 31.700 0.114 0.000 0.787 132 L N -0.107 121.183 121.223 0.112 0.000 2.151 132 L HA -0.186 4.154 4.340 0.001 0.000 0.215 132 L C 2.140 178.998 176.870 -0.021 0.000 1.084 132 L CA 2.480 57.342 54.840 0.037 0.000 0.764 132 L CB -1.668 40.417 42.059 0.044 0.000 0.891 132 L HN -0.009 nan 8.230 nan 0.000 0.435 133 G N -1.291 107.535 108.800 0.043 0.000 2.513 133 G HA2 -0.377 3.583 3.960 0.001 0.000 0.219 133 G HA3 -0.377 3.583 3.960 0.001 0.000 0.219 133 G C 1.386 176.178 174.900 -0.179 0.000 1.160 133 G CA 1.349 46.402 45.100 -0.077 0.000 0.767 133 G HN 0.571 nan 8.290 nan 0.000 0.571 134 Y N 0.879 121.157 120.300 -0.038 0.000 2.224 134 Y HA -0.081 4.469 4.550 0.001 0.000 0.289 134 Y C 2.832 178.656 175.900 -0.127 0.000 1.146 134 Y CA 1.351 59.429 58.100 -0.036 0.000 1.182 134 Y CB -0.090 38.385 38.460 0.026 0.000 0.983 134 Y HN 0.133 nan 8.280 nan 0.000 0.524 135 N N -0.489 118.147 118.700 -0.107 0.000 2.331 135 N HA -0.094 4.646 4.740 0.001 0.000 0.180 135 N C 1.627 176.895 175.510 -0.404 0.000 1.019 135 N CA 1.108 53.880 53.050 -0.463 0.000 0.881 135 N CB -0.281 37.674 38.487 -0.886 0.000 0.972 135 N HN 0.385 nan 8.380 nan 0.000 0.435 136 M N 0.122 119.557 119.600 -0.276 0.000 2.117 136 M HA -0.049 4.432 4.480 0.001 0.000 0.262 136 M C 2.094 178.316 176.300 -0.128 0.000 1.065 136 M CA 1.443 56.609 55.300 -0.223 0.000 1.114 136 M CB -0.209 32.203 32.600 -0.313 0.000 1.361 136 M HN 0.099 nan 8.290 nan 0.000 0.408 137 A N 0.005 122.761 122.820 -0.106 0.000 2.015 137 A HA -0.088 4.232 4.320 0.001 0.000 0.219 137 A C 2.161 179.748 177.584 0.007 0.000 1.163 137 A CA 1.133 53.143 52.037 -0.045 0.000 0.646 137 A CB -0.715 18.260 19.000 -0.041 0.000 0.806 137 A HN 0.473 nan 8.150 nan 0.000 0.448 138 L N -1.046 120.185 121.223 0.013 0.000 2.049 138 L HA -0.116 4.225 4.340 0.001 0.000 0.203 138 L C 2.763 179.722 176.870 0.148 0.000 1.074 138 L CA 1.789 56.684 54.840 0.091 0.000 0.749 138 L CB -0.345 41.792 42.059 0.129 0.000 0.907 138 L HN 0.680 nan 8.230 nan 0.000 0.439 139 M N -0.424 119.278 119.600 0.170 0.000 2.144 139 M HA -0.223 4.257 4.480 0.001 0.000 0.260 139 M C 2.080 178.435 176.300 0.092 0.000 1.067 139 M CA 2.211 57.636 55.300 0.209 0.000 1.095 139 M CB -0.225 32.490 32.600 0.192 0.000 1.365 139 M HN 0.198 nan 8.290 nan 0.000 0.406 140 A N 0.517 123.362 122.820 0.042 0.000 1.854 140 A HA -0.132 4.188 4.320 0.001 0.000 0.214 140 A C 2.142 179.743 177.584 0.028 0.000 1.192 140 A CA 1.732 53.782 52.037 0.021 0.000 0.611 140 A CB -0.835 18.164 19.000 -0.002 0.000 0.832 140 A HN 0.638 nan 8.150 nan 0.000 0.442 141 M N 0.199 119.819 119.600 0.033 0.000 2.103 141 M HA -0.174 4.306 4.480 0.001 0.000 0.255 141 M C 1.963 178.283 176.300 0.034 0.000 1.074 141 M CA 2.009 57.329 55.300 0.034 0.000 1.090 141 M CB -1.055 31.567 32.600 0.038 0.000 1.325 141 M HN 0.137 nan 8.290 nan 0.000 0.403 142 V N 0.841 120.780 119.914 0.043 0.000 2.282 142 V HA -0.362 3.758 4.120 0.001 0.000 0.249 142 V C 2.211 178.319 176.094 0.023 0.000 1.057 142 V CA 2.402 64.721 62.300 0.032 0.000 1.032 142 V CB -0.869 30.978 31.823 0.040 0.000 0.645 142 V HN 0.583 nan 8.190 nan 0.000 0.447 143 N N -0.519 118.196 118.700 0.024 0.000 2.270 143 N HA -0.025 4.716 4.740 0.001 0.000 0.181 143 N C 1.808 177.326 175.510 0.013 0.000 1.016 143 N CA 1.350 54.409 53.050 0.015 0.000 0.870 143 N CB 0.003 38.498 38.487 0.012 0.000 0.979 143 N HN 0.442 nan 8.380 nan 0.000 0.431 144 I N 1.329 121.909 120.570 0.017 0.000 2.163 144 I HA -0.225 3.945 4.170 0.001 0.000 0.240 144 I C 2.287 178.422 176.117 0.030 0.000 1.081 144 I CA 0.998 62.310 61.300 0.019 0.000 1.353 144 I CB -0.362 37.651 38.000 0.022 0.000 1.054 144 I HN 0.074 nan 8.210 nan 0.000 0.407 145 L N 0.818 122.061 121.223 0.033 0.000 1.994 145 L HA -0.197 4.143 4.340 0.001 0.000 0.208 145 L C 2.966 179.861 176.870 0.040 0.000 1.071 145 L CA 1.420 56.284 54.840 0.039 0.000 0.745 145 L CB -0.777 41.302 42.059 0.034 0.000 0.892 145 L HN 0.237 nan 8.230 nan 0.000 0.431 146 A N -0.210 122.628 122.820 0.029 0.000 1.909 146 A HA -0.353 3.968 4.320 0.001 0.000 0.221 146 A C 2.226 179.833 177.584 0.038 0.000 1.223 146 A CA 2.541 54.594 52.037 0.027 0.000 0.658 146 A CB -0.745 18.265 19.000 0.016 0.000 0.831 146 A HN 0.514 nan 8.150 nan 0.000 0.462 147 E N -1.364 118.856 120.200 0.033 0.000 2.107 147 E HA -0.083 4.267 4.350 0.001 0.000 0.191 147 E C 2.150 178.800 176.600 0.083 0.000 0.982 147 E CA 0.827 57.245 56.400 0.030 0.000 0.809 147 E CB -0.145 29.550 29.700 -0.008 0.000 0.756 147 E HN 0.692 nan 8.360 nan 0.000 0.459 148 M N 0.578 120.238 119.600 0.100 0.000 2.080 148 M HA -0.228 4.253 4.480 0.001 0.000 0.260 148 M C 2.154 178.550 176.300 0.160 0.000 1.068 148 M CA 1.480 56.882 55.300 0.170 0.000 1.109 148 M CB -0.096 32.576 32.600 0.119 0.000 1.342 148 M HN -0.063 nan 8.290 nan 0.000 0.405 149 K N 0.229 120.687 120.400 0.097 0.000 2.009 149 K HA -0.120 4.200 4.320 0.001 0.000 0.210 149 K C 2.035 178.685 176.600 0.084 0.000 1.049 149 K CA 1.727 58.056 56.287 0.070 0.000 0.929 149 K CB -0.806 31.723 32.500 0.047 0.000 0.714 149 K HN 0.353 nan 8.250 nan 0.000 0.440 150 A N 0.656 123.531 122.820 0.093 0.000 2.093 150 A HA -0.185 4.135 4.320 0.001 0.000 0.222 150 A C 1.936 179.637 177.584 0.195 0.000 1.162 150 A CA 1.377 53.478 52.037 0.107 0.000 0.655 150 A CB -0.666 18.381 19.000 0.078 0.000 0.805 150 A HN 0.409 nan 8.150 nan 0.000 0.461 151 F N -0.858 119.094 119.950 0.004 0.000 2.437 151 F HA -0.002 4.526 4.527 0.001 0.000 0.288 151 F C 2.440 178.242 175.800 0.004 0.000 1.085 151 F CA 0.645 58.648 58.000 0.004 0.000 1.430 151 F CB 0.155 39.158 39.000 0.005 0.000 1.120 151 F HN 0.220 nan 8.300 nan 0.000 0.556 152 Q N 0.015 119.799 119.800 -0.027 0.000 2.172 152 Q HA -0.212 4.128 4.340 0.001 0.000 0.200 152 Q C 1.598 177.546 176.000 -0.088 0.000 0.964 152 Q CA 1.395 57.121 55.803 -0.127 0.000 0.855 152 Q CB -0.088 28.621 28.738 -0.049 0.000 0.918 152 Q HN 0.204 nan 8.270 nan 0.000 0.444 153 E N 0.542 120.730 120.200 -0.021 0.000 2.358 153 E HA -0.026 4.324 4.350 0.001 0.000 0.195 153 E C 1.365 177.964 176.600 -0.003 0.000 1.010 153 E CA 0.820 57.215 56.400 -0.007 0.000 0.856 153 E CB -0.024 29.686 29.700 0.017 0.000 0.795 153 E HN 0.341 nan 8.360 nan 0.000 0.504 154 A N 0.369 123.193 122.820 0.008 0.000 1.823 154 A HA -0.166 4.154 4.320 0.001 0.000 0.214 154 A C 2.171 179.728 177.584 -0.045 0.000 1.225 154 A CA 1.544 53.607 52.037 0.043 0.000 0.604 154 A CB -0.693 18.464 19.000 0.262 0.000 0.878 154 A HN 0.291 nan 8.150 nan 0.000 0.450 155 Q N -0.180 119.505 119.800 -0.191 0.000 2.124 155 Q HA -0.135 4.205 4.340 0.001 0.000 0.202 155 Q C 1.310 177.245 176.000 -0.109 0.000 0.977 155 Q CA 1.495 57.196 55.803 -0.171 0.000 0.850 155 Q CB -0.184 28.382 28.738 -0.286 0.000 0.901 155 Q HN 0.706 nan 8.270 nan 0.000 0.429 156 K N 0.354 120.687 120.400 -0.111 0.000 3.358 156 K HA -0.024 4.297 4.320 0.001 0.000 0.297 156 K C -0.453 176.122 176.600 -0.042 0.000 1.064 156 K CA 0.538 56.783 56.287 -0.071 0.000 1.144 156 K CB -0.006 32.452 32.500 -0.071 0.000 1.289 156 K HN 0.111 nan 8.250 nan 0.000 0.372 157 N N -0.582 118.098 118.700 -0.034 0.000 2.028 157 N HA 0.074 4.814 4.740 0.001 0.000 0.230 157 N C -0.969 174.532 175.510 -0.015 0.000 1.354 157 N CA -0.410 52.628 53.050 -0.019 0.000 0.855 157 N CB 0.630 39.111 38.487 -0.010 0.000 1.111 157 N HN 0.240 nan 8.380 nan 0.000 0.480 158 N N 0.000 118.689 118.700 -0.019 0.000 1.763 158 N HA 0.000 4.740 4.740 0.001 0.000 0.220 158 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 158 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667