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 3ni8_1_A DATA FIRST_RESID 18 DATA SEQUENCE GMSFEITEEY YVPPEVLFNA FTDAYTLTRL SRGSLAEVDL KVGGKFSLFS DATA SEQUENCE GSILGEFTEI TKPHKIVEKW KFRDWNECDY STVTVEFISV KENHTKLKLT DATA SEQUENCE HNNIPASNKY NEGGVLERCK NGWTQNFLHN IEVILGYPKK 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 3.961 3.960 0.002 0.000 0.244 18 G C 0.000 174.916 174.900 0.027 0.000 0.946 18 G CA 0.000 45.117 45.100 0.028 0.000 0.502 19 M N 1.461 121.074 119.600 0.022 0.000 2.279 19 M HA 0.317 4.798 4.480 0.002 0.000 0.306 19 M C 0.370 176.672 176.300 0.003 0.000 0.965 19 M CA 0.320 55.622 55.300 0.003 0.000 1.038 19 M CB 1.589 34.179 32.600 -0.017 0.000 1.636 19 M HN 0.318 nan 8.290 nan 0.000 0.574 20 S N 0.524 116.238 115.700 0.023 0.000 2.599 20 S HA 0.884 5.355 4.470 0.002 0.000 0.294 20 S C -0.786 173.870 174.600 0.093 0.000 1.094 20 S CA -0.794 57.395 58.200 -0.019 0.000 0.931 20 S CB 2.157 65.336 63.200 -0.036 0.000 1.093 20 S HN 0.255 nan 8.310 nan 0.000 0.488 21 F N -1.518 118.442 119.950 0.017 0.000 2.668 21 F HA 0.804 5.332 4.527 0.002 0.000 0.309 21 F C -0.984 174.813 175.800 -0.005 0.000 1.117 21 F CA -0.945 57.063 58.000 0.013 0.000 0.951 21 F CB 1.380 40.397 39.000 0.028 0.000 1.323 21 F HN 0.740 nan 8.300 nan 0.000 0.451 22 E N 2.218 122.558 120.200 0.234 0.000 2.210 22 E HA 0.657 5.008 4.350 0.002 0.000 0.266 22 E C -1.707 174.998 176.600 0.175 0.000 0.883 22 E CA -0.818 55.640 56.400 0.097 0.000 0.761 22 E CB 2.058 31.770 29.700 0.020 0.000 1.156 22 E HN 0.735 nan 8.360 nan 0.000 0.412 23 I N 2.840 123.477 120.570 0.112 0.000 2.406 23 I HA 0.304 4.475 4.170 0.002 0.000 0.290 23 I C -0.445 175.690 176.117 0.030 0.000 0.999 23 I CA -0.483 60.876 61.300 0.097 0.000 1.124 23 I CB 2.246 40.328 38.000 0.136 0.000 1.289 23 I HN 0.353 nan 8.210 nan 0.000 0.441 24 T N 5.229 119.807 114.554 0.041 0.000 2.824 24 T HA 0.558 4.909 4.350 0.002 0.000 0.282 24 T C -0.589 174.137 174.700 0.044 0.000 0.993 24 T CA -0.636 61.480 62.100 0.026 0.000 0.967 24 T CB 1.732 70.606 68.868 0.010 0.000 0.960 24 T HN 0.538 nan 8.240 nan 0.000 0.441 25 E N 1.200 121.437 120.200 0.062 0.000 2.456 25 E HA 0.526 4.877 4.350 0.002 0.000 0.276 25 E C -1.119 175.477 176.600 -0.006 0.000 0.981 25 E CA -0.923 55.482 56.400 0.008 0.000 0.814 25 E CB 2.161 31.887 29.700 0.044 0.000 1.382 25 E HN 0.533 nan 8.360 nan 0.000 0.459 26 E N 0.482 120.561 120.200 -0.202 0.000 2.292 26 E HA 0.415 4.766 4.350 0.002 0.000 0.272 26 E C -1.617 174.656 176.600 -0.544 0.000 0.881 26 E CA -0.561 55.726 56.400 -0.189 0.000 0.754 26 E CB 1.841 31.472 29.700 -0.115 0.000 1.201 26 E HN 0.294 nan 8.360 nan 0.000 0.425 27 Y N 0.441 120.603 120.300 -0.229 0.000 2.462 27 Y HA 0.279 4.831 4.550 0.002 0.000 0.346 27 Y C -0.518 175.161 175.900 -0.368 0.000 0.976 27 Y CA -0.932 57.023 58.100 -0.241 0.000 1.044 27 Y CB 1.228 39.695 38.460 0.012 0.000 1.230 27 Y HN 0.538 nan 8.280 nan 0.000 0.455 28 Y N 2.022 122.354 120.300 0.053 0.000 2.930 28 Y HA 0.463 5.014 4.550 0.002 0.000 0.386 28 Y C -0.203 175.716 175.900 0.031 0.000 1.185 28 Y CA -0.325 57.765 58.100 -0.016 0.000 1.922 28 Y CB -0.045 38.388 38.460 -0.044 0.000 2.006 28 Y HN 0.264 nan 8.280 nan 0.000 0.431 29 V N 2.160 122.145 119.914 0.118 0.000 3.120 29 V HA 0.478 4.599 4.120 0.002 0.000 0.303 29 V C -2.464 173.632 176.094 0.004 0.000 1.238 29 V CA -2.360 59.934 62.300 -0.011 0.000 1.008 29 V CB 3.373 35.060 31.823 -0.227 0.000 1.064 29 V HN 0.069 nan 8.190 nan 0.000 0.434 30 P HA 0.363 nan 4.420 nan 0.000 0.276 30 P C -2.545 174.727 177.300 -0.048 0.000 1.244 30 P CA -1.663 61.433 63.100 -0.007 0.000 0.801 30 P CB 0.809 32.495 31.700 -0.023 0.000 1.006 31 P HA -0.181 nan 4.420 nan 0.000 0.216 31 P C 1.549 178.707 177.300 -0.236 0.000 1.150 31 P CA 1.594 64.646 63.100 -0.079 0.000 0.843 31 P CB -0.086 31.543 31.700 -0.119 0.000 0.787 32 E N -0.479 119.588 120.200 -0.223 0.000 2.153 32 E HA -0.137 4.214 4.350 0.002 0.000 0.194 32 E C 1.774 178.304 176.600 -0.117 0.000 0.988 32 E CA 0.801 57.078 56.400 -0.205 0.000 0.811 32 E CB -0.259 29.334 29.700 -0.178 0.000 0.746 32 E HN -0.020 nan 8.360 nan 0.000 0.466 33 V N 0.899 120.727 119.914 -0.143 0.000 2.379 33 V HA -0.223 3.898 4.120 0.002 0.000 0.245 33 V C 2.278 178.316 176.094 -0.094 0.000 1.044 33 V CA 1.232 63.450 62.300 -0.137 0.000 1.036 33 V CB -0.232 31.413 31.823 -0.296 0.000 0.664 33 V HN 0.334 nan 8.190 nan 0.000 0.453 34 L N -1.424 119.707 121.223 -0.154 0.000 2.056 34 L HA -0.154 4.187 4.340 0.002 0.000 0.207 34 L C 2.350 179.074 176.870 -0.244 0.000 1.078 34 L CA 1.736 56.540 54.840 -0.061 0.000 0.749 34 L CB -0.641 41.450 42.059 0.053 0.000 0.901 34 L HN 0.354 nan 8.230 nan 0.000 0.433 35 F N 1.421 120.819 119.950 -0.920 0.000 2.091 35 F HA -0.271 4.258 4.527 0.002 0.000 0.299 35 F C 2.409 178.074 175.800 -0.224 0.000 1.103 35 F CA 1.753 59.228 58.000 -0.876 0.000 1.228 35 F CB -0.257 38.289 39.000 -0.756 0.000 0.984 35 F HN 0.136 nan 8.300 nan 0.000 0.477 36 N N 0.381 119.097 118.700 0.028 0.000 2.459 36 N HA -0.082 4.660 4.740 0.002 0.000 0.181 36 N C 1.845 177.371 175.510 0.027 0.000 1.046 36 N CA 0.907 53.979 53.050 0.037 0.000 0.904 36 N CB -0.256 38.285 38.487 0.090 0.000 0.964 36 N HN 0.419 nan 8.380 nan 0.000 0.444 37 A N 0.109 122.969 122.820 0.067 0.000 2.014 37 A HA 0.022 4.343 4.320 0.002 0.000 0.218 37 A C 1.623 179.215 177.584 0.013 0.000 1.163 37 A CA 0.683 52.742 52.037 0.035 0.000 0.652 37 A CB -0.463 18.575 19.000 0.064 0.000 0.808 37 A HN 0.153 nan 8.150 nan 0.000 0.449 38 F N 0.022 120.003 119.950 0.052 0.000 2.743 38 F HA 0.025 4.553 4.527 0.002 0.000 0.297 38 F C 2.153 177.948 175.800 -0.008 0.000 1.131 38 F CA 1.461 59.544 58.000 0.139 0.000 1.426 38 F CB 0.471 39.558 39.000 0.146 0.000 1.116 38 F HN 0.321 nan 8.300 nan 0.000 0.583 39 T N -4.962 109.584 114.554 -0.013 0.000 3.058 39 T HA 0.108 4.459 4.350 0.002 0.000 0.278 39 T C -0.110 174.564 174.700 -0.042 0.000 0.974 39 T CA -0.319 61.709 62.100 -0.121 0.000 0.893 39 T CB 0.092 68.663 68.868 -0.495 0.000 1.138 39 T HN -0.074 nan 8.240 nan 0.000 0.529 40 D N 1.059 121.462 120.400 0.005 0.000 2.381 40 D HA 0.632 5.273 4.640 0.002 0.000 0.235 40 D C 1.295 177.629 176.300 0.056 0.000 1.068 40 D CA -0.286 53.739 54.000 0.041 0.000 0.832 40 D CB 1.907 42.743 40.800 0.061 0.000 1.101 40 D HN 0.102 nan 8.370 nan 0.000 0.515 41 A N 4.192 127.057 122.820 0.075 0.000 1.917 41 A HA -0.263 4.059 4.320 0.002 0.000 0.219 41 A C 1.870 179.479 177.584 0.041 0.000 1.182 41 A CA 1.485 53.558 52.037 0.060 0.000 0.633 41 A CB -0.959 18.086 19.000 0.074 0.000 0.819 41 A HN 0.780 nan 8.150 nan 0.000 0.448 42 Y N 1.154 121.434 120.300 -0.033 0.000 2.114 42 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 42 Y C 2.639 178.495 175.900 -0.073 0.000 1.143 42 Y CA 2.516 60.588 58.100 -0.046 0.000 1.135 42 Y CB -0.769 37.671 38.460 -0.032 0.000 0.980 42 Y HN 0.296 nan 8.280 nan 0.000 0.499 43 T N 1.501 116.013 114.554 -0.069 0.000 2.737 43 T HA -0.174 4.177 4.350 0.002 0.000 0.265 43 T C 2.030 176.556 174.700 -0.288 0.000 1.038 43 T CA 1.739 63.716 62.100 -0.205 0.000 1.144 43 T CB -0.621 68.225 68.868 -0.035 0.000 0.866 43 T HN 0.313 nan 8.240 nan 0.000 0.434 44 L N 0.819 121.920 121.223 -0.202 0.000 2.043 44 L HA -0.170 4.171 4.340 0.002 0.000 0.212 44 L C 2.936 179.622 176.870 -0.307 0.000 1.075 44 L CA 1.334 56.032 54.840 -0.236 0.000 0.752 44 L CB -1.137 40.864 42.059 -0.096 0.000 0.891 44 L HN 0.288 nan 8.230 nan 0.000 0.432 45 T N -0.826 113.562 114.554 -0.276 0.000 2.720 45 T HA -0.201 4.150 4.350 0.002 0.000 0.268 45 T C 2.005 176.509 174.700 -0.326 0.000 1.037 45 T CA 1.296 63.221 62.100 -0.291 0.000 1.144 45 T CB -0.189 68.545 68.868 -0.224 0.000 0.864 45 T HN 0.302 nan 8.240 nan 0.000 0.444 46 R N 0.477 120.737 120.500 -0.400 0.000 2.096 46 R HA 0.074 4.415 4.340 0.002 0.000 0.235 46 R C 2.378 178.491 176.300 -0.313 0.000 1.127 46 R CA 0.968 56.850 56.100 -0.364 0.000 0.968 46 R CB -0.486 29.553 30.300 -0.435 0.000 0.861 46 R HN 0.363 nan 8.270 nan 0.000 0.440 47 L N 0.213 121.208 121.223 -0.381 0.000 2.376 47 L HA -0.059 4.282 4.340 0.002 0.000 0.219 47 L C 1.300 177.983 176.870 -0.312 0.000 1.133 47 L CA 0.792 55.377 54.840 -0.425 0.000 0.816 47 L CB 0.043 41.653 42.059 -0.749 0.000 0.933 47 L HN 0.053 nan 8.230 nan 0.000 0.449 48 S N -0.560 114.943 115.700 -0.328 0.000 2.614 48 S HA 0.135 4.606 4.470 0.002 0.000 0.230 48 S C 0.309 174.835 174.600 -0.122 0.000 0.952 48 S CA -0.407 57.583 58.200 -0.350 0.000 0.949 48 S CB 0.021 62.743 63.200 -0.796 0.000 0.786 48 S HN 0.232 nan 8.310 nan 0.000 0.478 49 R N 0.612 121.054 120.500 -0.097 0.000 3.387 49 R HA -0.223 4.118 4.340 0.002 0.000 0.254 49 R C 1.153 177.423 176.300 -0.050 0.000 1.006 49 R CA 0.772 56.843 56.100 -0.048 0.000 0.677 49 R CB -2.618 27.699 30.300 0.027 0.000 1.063 49 R HN 0.775 nan 8.270 nan 0.000 0.453 50 G N -2.122 106.612 108.800 -0.110 0.000 2.258 50 G HA2 -0.320 3.641 3.960 0.002 0.000 0.233 50 G HA3 -0.320 3.641 3.960 0.002 0.000 0.233 50 G C 0.137 174.985 174.900 -0.086 0.000 1.006 50 G CA 0.172 45.218 45.100 -0.090 0.000 0.620 50 G HN 0.443 nan 8.290 nan 0.000 0.511 51 S N 1.231 116.874 115.700 -0.095 0.000 2.537 51 S HA 0.439 4.910 4.470 0.002 0.000 0.286 51 S C 0.357 174.855 174.600 -0.169 0.000 1.299 51 S CA -0.305 57.838 58.200 -0.095 0.000 1.067 51 S CB 1.549 64.717 63.200 -0.054 0.000 0.864 51 S HN 0.762 nan 8.310 nan 0.000 0.494 52 L N 3.708 124.873 121.223 -0.096 0.000 2.534 52 L HA 0.314 4.655 4.340 0.002 0.000 0.271 52 L C 0.356 177.160 176.870 -0.111 0.000 1.178 52 L CA 0.201 54.989 54.840 -0.086 0.000 0.907 52 L CB -0.459 41.578 42.059 -0.037 0.000 1.164 52 L HN 0.743 nan 8.230 nan 0.000 0.482 53 A N 5.505 128.255 122.820 -0.117 0.000 2.301 53 A HA 0.580 4.902 4.320 0.002 0.000 0.298 53 A C -0.198 177.385 177.584 -0.002 0.000 1.185 53 A CA -0.544 51.447 52.037 -0.076 0.000 0.830 53 A CB 0.260 19.205 19.000 -0.093 0.000 1.112 53 A HN 0.783 nan 8.150 nan 0.000 0.508 54 E N 0.835 121.059 120.200 0.040 0.000 2.199 54 E HA 0.577 4.929 4.350 0.002 0.000 0.269 54 E C -1.496 175.194 176.600 0.150 0.000 0.899 54 E CA -0.655 55.789 56.400 0.073 0.000 0.772 54 E CB 2.366 32.095 29.700 0.049 0.000 1.155 54 E HN 0.333 nan 8.360 nan 0.000 0.408 55 V N 2.661 122.678 119.914 0.171 0.000 2.567 55 V HA 0.129 4.250 4.120 0.002 0.000 0.298 55 V C -1.281 174.962 176.094 0.249 0.000 1.047 55 V CA -0.782 61.688 62.300 0.283 0.000 0.880 55 V CB 1.969 33.946 31.823 0.256 0.000 1.009 55 V HN 0.646 nan 8.190 nan 0.000 0.429 56 D N 4.511 125.104 120.400 0.322 0.000 2.485 56 D HA 0.263 4.904 4.640 0.002 0.000 0.229 56 D C -0.332 176.153 176.300 0.309 0.000 1.101 56 D CA -0.384 53.761 54.000 0.242 0.000 0.906 56 D CB 1.357 42.268 40.800 0.185 0.000 1.019 56 D HN 0.368 nan 8.370 nan 0.000 0.516 57 L N 5.030 126.330 121.223 0.128 0.000 2.415 57 L HA 0.239 4.581 4.340 0.002 0.000 0.269 57 L C -0.188 176.636 176.870 -0.077 0.000 1.244 57 L CA 0.410 55.169 54.840 -0.135 0.000 1.113 57 L CB -0.899 41.023 42.059 -0.229 0.000 1.352 57 L HN 0.417 nan 8.230 nan 0.000 0.433 58 K N 1.859 122.281 120.400 0.037 0.000 2.575 58 K HA 0.415 4.737 4.320 0.002 0.000 0.279 58 K C -1.437 175.256 176.600 0.155 0.000 0.969 58 K CA -1.035 55.292 56.287 0.067 0.000 0.868 58 K CB 1.092 33.636 32.500 0.074 0.000 1.457 58 K HN -0.136 nan 8.250 nan 0.000 0.426 59 V N 1.938 121.922 119.914 0.117 0.000 2.493 59 V HA 0.218 4.339 4.120 0.002 0.000 0.292 59 V C 1.424 177.597 176.094 0.131 0.000 1.016 59 V CA 1.897 64.281 62.300 0.140 0.000 1.097 59 V CB -0.048 31.831 31.823 0.092 0.000 0.947 59 V HN 1.113 nan 8.190 nan 0.000 0.479 60 G N 3.913 112.802 108.800 0.148 0.000 2.176 60 G HA2 -0.162 3.799 3.960 0.002 0.000 0.253 60 G HA3 -0.162 3.799 3.960 0.002 0.000 0.253 60 G C 0.547 175.519 174.900 0.119 0.000 0.979 60 G CA -0.143 45.015 45.100 0.098 0.000 0.641 60 G HN 1.349 nan 8.290 nan 0.000 0.530 61 G N 0.173 109.107 108.800 0.223 0.000 2.432 61 G HA2 0.531 4.492 3.960 0.002 0.000 0.257 61 G HA3 0.531 4.492 3.960 0.002 0.000 0.257 61 G C 0.145 175.180 174.900 0.226 0.000 1.238 61 G CA -0.088 45.167 45.100 0.258 0.000 0.838 61 G HN 0.448 nan 8.290 nan 0.000 0.547 62 K N -0.134 120.334 120.400 0.114 0.000 2.107 62 K HA 0.559 4.881 4.320 0.002 0.000 0.251 62 K C -0.553 176.077 176.600 0.050 0.000 1.012 62 K CA -0.219 56.049 56.287 -0.032 0.000 0.920 62 K CB 1.045 33.507 32.500 -0.064 0.000 1.033 62 K HN 0.539 nan 8.250 nan 0.000 0.478 63 F N -1.996 117.841 119.950 -0.188 0.000 2.613 63 F HA 0.616 5.145 4.527 0.003 0.000 0.310 63 F C -1.066 174.640 175.800 -0.157 0.000 1.085 63 F CA -0.963 56.939 58.000 -0.163 0.000 0.945 63 F CB 1.613 40.442 39.000 -0.284 0.000 1.298 63 F HN 0.416 nan 8.300 nan 0.000 0.455 64 S N 2.585 118.340 115.700 0.092 0.000 2.546 64 S HA 0.825 5.297 4.470 0.002 0.000 0.272 64 S C -1.943 172.678 174.600 0.036 0.000 1.140 64 S CA -0.657 57.528 58.200 -0.026 0.000 0.920 64 S CB 1.863 65.020 63.200 -0.072 0.000 1.083 64 S HN 0.747 nan 8.310 nan 0.000 0.476 65 L N 2.010 123.230 121.223 -0.007 0.000 2.333 65 L HA 0.705 5.046 4.340 0.002 0.000 0.269 65 L C -0.457 176.426 176.870 0.021 0.000 1.010 65 L CA -0.761 54.041 54.840 -0.063 0.000 0.818 65 L CB 0.170 42.212 42.059 -0.030 0.000 1.306 65 L HN 0.878 nan 8.230 nan 0.000 0.430 66 F N 1.309 121.242 119.950 -0.028 0.000 2.891 66 F HA -0.269 4.259 4.527 0.002 0.000 0.272 66 F C 1.196 176.975 175.800 -0.036 0.000 1.004 66 F CA 0.747 58.730 58.000 -0.028 0.000 0.938 66 F CB -2.148 36.841 39.000 -0.019 0.000 0.939 66 F HN 0.564 nan 8.300 nan 0.000 0.833 67 S N -1.362 114.379 115.700 0.069 0.000 3.581 67 S HA -0.016 4.456 4.470 0.002 0.000 0.354 67 S C 1.408 176.016 174.600 0.015 0.000 1.059 67 S CA 1.401 59.621 58.200 0.034 0.000 1.060 67 S CB -1.454 61.771 63.200 0.041 0.000 0.908 67 S HN 2.342 nan 8.310 nan 0.000 0.475 68 G N -0.900 107.896 108.800 -0.007 0.000 2.141 68 G HA2 -0.306 3.655 3.960 0.002 0.000 0.242 68 G HA3 -0.306 3.655 3.960 0.002 0.000 0.242 68 G C 0.743 175.600 174.900 -0.072 0.000 0.982 68 G CA 0.582 45.648 45.100 -0.057 0.000 0.662 68 G HN 0.762 nan 8.290 nan 0.000 0.527 69 S N -0.624 115.067 115.700 -0.015 0.000 2.406 69 S HA 0.271 4.743 4.470 0.002 0.000 0.228 69 S C 1.048 175.573 174.600 -0.126 0.000 1.020 69 S CA 0.779 58.972 58.200 -0.012 0.000 0.965 69 S CB 0.127 63.368 63.200 0.069 0.000 0.798 69 S HN 0.545 nan 8.310 nan 0.000 0.488 70 I N 2.513 122.941 120.570 -0.237 0.000 2.418 70 I HA 0.430 4.602 4.170 0.002 0.000 0.287 70 I C -0.764 175.027 176.117 -0.544 0.000 1.008 70 I CA -0.706 60.215 61.300 -0.631 0.000 1.104 70 I CB 1.681 39.275 38.000 -0.676 0.000 1.264 70 I HN 0.116 nan 8.210 nan 0.000 0.438 71 L N 3.894 124.692 121.223 -0.708 0.000 2.327 71 L HA 1.142 5.483 4.340 0.002 0.000 0.258 71 L C -0.279 176.062 176.870 -0.880 0.000 1.024 71 L CA -0.439 54.000 54.840 -0.669 0.000 0.825 71 L CB 2.241 44.047 42.059 -0.422 0.000 1.386 71 L HN 0.634 nan 8.230 nan 0.000 0.417 72 G N 0.139 108.200 108.800 -1.232 0.000 2.494 72 G HA2 0.502 4.463 3.960 0.002 0.000 0.308 72 G HA3 0.502 4.463 3.960 0.002 0.000 0.308 72 G C -2.204 172.011 174.900 -1.141 0.000 1.263 72 G CA -0.301 44.070 45.100 -1.215 0.000 0.840 72 G HN 0.978 nan 8.290 nan 0.000 0.479 73 E N -0.612 119.210 120.200 -0.630 0.000 2.397 73 E HA 0.470 4.821 4.350 0.002 0.000 0.293 73 E C -1.603 175.006 176.600 0.015 0.000 0.930 73 E CA -0.731 55.517 56.400 -0.253 0.000 0.793 73 E CB 1.375 30.949 29.700 -0.210 0.000 1.259 73 E HN 0.242 nan 8.360 nan 0.000 0.406 74 F N 2.448 122.573 119.950 0.291 0.000 2.504 74 F HA 0.163 4.691 4.527 0.002 0.000 0.369 74 F C 1.775 177.646 175.800 0.119 0.000 1.082 74 F CA 0.514 58.643 58.000 0.215 0.000 1.216 74 F CB 1.393 40.496 39.000 0.171 0.000 1.108 74 F HN 0.581 nan 8.300 nan 0.000 0.554 75 T N -1.865 112.854 114.554 0.275 0.000 2.975 75 T HA 0.223 4.575 4.350 0.002 0.000 0.257 75 T C 0.102 174.883 174.700 0.135 0.000 1.003 75 T CA -0.175 62.017 62.100 0.154 0.000 0.932 75 T CB 0.152 69.074 68.868 0.091 0.000 1.087 75 T HN 0.586 nan 8.240 nan 0.000 0.512 76 E N 0.388 120.686 120.200 0.165 0.000 2.343 76 E HA 0.473 4.825 4.350 0.002 0.000 0.288 76 E C -1.915 174.773 176.600 0.146 0.000 0.907 76 E CA -0.618 55.857 56.400 0.125 0.000 0.792 76 E CB 1.836 31.591 29.700 0.091 0.000 1.275 76 E HN 0.381 nan 8.360 nan 0.000 0.402 77 I N 3.793 124.438 120.570 0.124 0.000 2.464 77 I HA 0.224 4.395 4.170 0.002 0.000 0.277 77 I C -0.541 175.658 176.117 0.137 0.000 1.040 77 I CA -0.310 61.081 61.300 0.152 0.000 1.153 77 I CB 1.837 39.889 38.000 0.086 0.000 1.274 77 I HN 0.337 nan 8.210 nan 0.000 0.469 78 T N 4.680 119.332 114.554 0.163 0.000 3.262 78 T HA 0.200 4.551 4.350 0.002 0.000 0.374 78 T C 0.037 174.725 174.700 -0.022 0.000 1.504 78 T CA -0.577 61.568 62.100 0.075 0.000 1.158 78 T CB 0.116 69.035 68.868 0.084 0.000 1.157 78 T HN 0.384 nan 8.240 nan 0.000 0.644 79 K N 3.973 124.228 120.400 -0.242 0.000 2.368 79 K HA 0.192 4.513 4.320 0.002 0.000 0.282 79 K C -1.778 174.498 176.600 -0.540 0.000 1.035 79 K CA -1.541 54.249 56.287 -0.828 0.000 0.973 79 K CB 0.615 32.643 32.500 -0.786 0.000 0.957 79 K HN 0.153 nan 8.250 nan 0.000 0.474 80 P HA 0.125 nan 4.420 nan 0.000 0.262 80 P C -0.484 176.495 177.300 -0.534 0.000 1.651 80 P CA -0.002 62.480 63.100 -1.029 0.000 1.119 80 P CB 0.379 31.589 31.700 -0.817 0.000 1.552 81 H N -0.938 118.147 119.070 0.025 0.000 2.740 81 H HA 0.374 4.932 4.556 0.002 0.000 0.265 81 H C 0.424 175.920 175.328 0.279 0.000 0.978 81 H CA 0.277 56.452 56.048 0.212 0.000 1.198 81 H CB 1.549 31.352 29.762 0.068 0.000 1.467 81 H HN 0.156 nan 8.280 nan 0.000 0.511 82 K N 1.145 121.774 120.400 0.382 0.000 2.557 82 K HA 0.394 4.715 4.320 0.002 0.000 0.261 82 K C -1.405 175.376 176.600 0.301 0.000 0.932 82 K CA -0.515 55.910 56.287 0.231 0.000 0.829 82 K CB 2.658 35.220 32.500 0.103 0.000 1.358 82 K HN 0.067 nan 8.250 nan 0.000 0.430 83 I N -0.566 120.100 120.570 0.160 0.000 2.828 83 I HA 0.688 4.860 4.170 0.002 0.000 0.302 83 I C -0.978 175.167 176.117 0.047 0.000 1.101 83 I CA -1.174 60.207 61.300 0.136 0.000 1.031 83 I CB 2.152 40.222 38.000 0.118 0.000 1.231 83 I HN 0.122 nan 8.210 nan 0.000 0.427 84 V N 2.771 122.749 119.914 0.107 0.000 2.789 84 V HA 0.566 4.687 4.120 0.002 0.000 0.311 84 V C -0.589 175.607 176.094 0.169 0.000 1.073 84 V CA -0.434 61.913 62.300 0.079 0.000 0.921 84 V CB 2.002 33.859 31.823 0.057 0.000 1.009 84 V HN 0.871 nan 8.190 nan 0.000 0.426 85 E N 2.206 122.499 120.200 0.154 0.000 2.340 85 E HA 0.476 4.827 4.350 0.002 0.000 0.273 85 E C -1.329 175.402 176.600 0.219 0.000 0.891 85 E CA -1.051 55.499 56.400 0.250 0.000 0.757 85 E CB 2.731 32.664 29.700 0.388 0.000 1.231 85 E HN 0.512 nan 8.360 nan 0.000 0.439 86 K N 1.451 121.950 120.400 0.165 0.000 2.270 86 K HA 0.331 4.652 4.320 0.002 0.000 0.276 86 K C -0.917 175.917 176.600 0.389 0.000 1.023 86 K CA -0.174 56.216 56.287 0.171 0.000 0.955 86 K CB 1.052 33.402 32.500 -0.251 0.000 0.975 86 K HN 0.559 nan 8.250 nan 0.000 0.471 87 W N 3.181 124.696 121.300 0.358 0.000 3.544 87 W HA 0.180 4.842 4.660 0.003 0.000 0.326 87 W C -1.481 175.101 176.519 0.104 0.000 1.137 87 W CA -0.547 56.920 57.345 0.204 0.000 1.252 87 W CB 1.149 30.735 29.460 0.211 0.000 1.302 87 W HN 0.583 nan 8.180 nan 0.000 0.467 88 K N 3.804 123.924 120.400 -0.467 0.000 2.512 88 K HA 0.627 4.949 4.320 0.002 0.000 0.263 88 K C -1.501 174.193 176.600 -1.510 0.000 0.966 88 K CA -0.900 54.797 56.287 -0.983 0.000 0.851 88 K CB 1.898 34.002 32.500 -0.659 0.000 1.395 88 K HN 0.212 nan 8.250 nan 0.000 0.440 89 F N 1.930 120.838 119.950 -1.737 0.000 2.389 89 F HA 0.251 4.779 4.527 0.002 0.000 0.337 89 F C 1.981 177.320 175.800 -0.767 0.000 1.112 89 F CA -0.406 56.938 58.000 -1.093 0.000 1.192 89 F CB 1.271 39.730 39.000 -0.901 0.000 1.185 89 F HN 0.661 nan 8.300 nan 0.000 0.552 90 R N 0.960 121.309 120.500 -0.253 0.000 2.285 90 R HA -0.102 4.239 4.340 0.002 0.000 0.213 90 R C 0.665 176.927 176.300 -0.064 0.000 1.068 90 R CA 1.655 57.650 56.100 -0.175 0.000 1.004 90 R CB -0.590 29.638 30.300 -0.121 0.000 0.873 90 R HN 0.736 nan 8.270 nan 0.000 0.467 91 D N -0.734 119.665 120.400 -0.002 0.000 2.339 91 D HA -0.063 4.578 4.640 0.002 0.000 0.217 91 D C -0.166 176.260 176.300 0.211 0.000 1.050 91 D CA -0.319 53.755 54.000 0.124 0.000 0.856 91 D CB -0.062 40.853 40.800 0.192 0.000 0.922 91 D HN 0.104 nan 8.370 nan 0.000 0.518 92 W N 2.011 123.305 121.300 -0.009 0.000 2.093 92 W HA 0.241 4.902 4.660 0.001 0.000 0.352 92 W C 1.127 177.578 176.519 -0.113 0.000 1.294 92 W CA -1.198 56.123 57.345 -0.041 0.000 1.290 92 W CB -0.397 29.055 29.460 -0.012 0.000 1.149 92 W HN -0.205 nan 8.180 nan 0.000 0.606 93 N N 1.418 120.187 118.700 0.115 0.000 2.353 93 N HA -0.142 4.599 4.740 0.002 0.000 0.248 93 N C 1.252 176.770 175.510 0.014 0.000 1.240 93 N CA 0.354 53.408 53.050 0.007 0.000 0.862 93 N CB 0.490 38.967 38.487 -0.016 0.000 1.086 93 N HN 0.458 nan 8.380 nan 0.000 0.453 94 E N 1.781 121.970 120.200 -0.017 0.000 2.114 94 E HA -0.212 4.139 4.350 0.002 0.000 0.199 94 E C 1.404 178.014 176.600 0.016 0.000 1.008 94 E CA 1.702 58.093 56.400 -0.015 0.000 0.810 94 E CB -0.290 29.405 29.700 -0.008 0.000 0.739 94 E HN 0.633 nan 8.360 nan 0.000 0.456 95 C N 1.196 120.521 119.300 0.041 0.000 2.457 95 C HA -0.024 4.437 4.460 0.002 0.000 0.278 95 C C 0.312 175.385 174.990 0.137 0.000 1.309 95 C CA 0.180 59.254 59.018 0.093 0.000 1.735 95 C CB -0.976 26.802 27.740 0.064 0.000 1.992 95 C HN 0.432 nan 8.230 nan 0.000 0.493 96 D N -0.541 119.910 120.400 0.084 0.000 2.425 96 D HA 0.253 4.894 4.640 0.002 0.000 0.247 96 D C -0.773 175.633 176.300 0.177 0.000 1.147 96 D CA 0.798 54.872 54.000 0.123 0.000 0.879 96 D CB 0.164 40.987 40.800 0.038 0.000 1.179 96 D HN 0.378 nan 8.370 nan 0.000 0.456 97 Y N 0.451 120.917 120.300 0.277 0.000 2.396 97 Y HA 0.190 4.741 4.550 0.001 0.000 0.332 97 Y C 0.496 176.626 175.900 0.384 0.000 1.034 97 Y CA -0.790 57.525 58.100 0.359 0.000 1.057 97 Y CB 1.493 40.072 38.460 0.199 0.000 1.220 97 Y HN 0.291 nan 8.280 nan 0.000 0.440 98 S N 1.153 117.325 115.700 0.785 0.000 2.686 98 S HA 0.680 5.152 4.470 0.002 0.000 0.270 98 S C -0.341 174.532 174.600 0.456 0.000 1.194 98 S CA -0.563 58.000 58.200 0.605 0.000 0.990 98 S CB 1.364 65.075 63.200 0.851 0.000 1.029 98 S HN 0.511 nan 8.310 nan 0.000 0.560 99 T N 1.101 115.825 114.554 0.284 0.000 2.809 99 T HA 0.556 4.907 4.350 0.002 0.000 0.284 99 T C -0.965 173.707 174.700 -0.046 0.000 0.992 99 T CA -0.541 61.640 62.100 0.134 0.000 0.957 99 T CB 1.207 70.120 68.868 0.076 0.000 0.942 99 T HN 0.529 nan 8.240 nan 0.000 0.439 100 V N 3.838 123.675 119.914 -0.129 0.000 2.417 100 V HA 0.561 4.682 4.120 0.002 0.000 0.291 100 V C 0.130 176.084 176.094 -0.234 0.000 1.024 100 V CA -0.573 61.506 62.300 -0.368 0.000 0.861 100 V CB 1.835 33.343 31.823 -0.526 0.000 0.985 100 V HN 0.969 nan 8.190 nan 0.000 0.436 101 T N 4.406 118.779 114.554 -0.301 0.000 2.824 101 T HA 0.659 5.010 4.350 0.002 0.000 0.282 101 T C -0.610 173.853 174.700 -0.396 0.000 0.993 101 T CA -0.440 61.506 62.100 -0.255 0.000 0.967 101 T CB 1.676 70.430 68.868 -0.191 0.000 0.960 101 T HN 0.373 nan 8.240 nan 0.000 0.441 102 V N 3.205 122.851 119.914 -0.446 0.000 2.483 102 V HA 0.469 4.590 4.120 0.002 0.000 0.297 102 V C -0.315 175.301 176.094 -0.797 0.000 1.027 102 V CA -0.964 60.890 62.300 -0.743 0.000 0.855 102 V CB 1.731 32.898 31.823 -1.094 0.000 0.995 102 V HN 0.849 nan 8.190 nan 0.000 0.424 103 E N 3.824 123.574 120.200 -0.751 0.000 2.179 103 E HA 0.635 4.986 4.350 0.002 0.000 0.275 103 E C -1.634 174.537 176.600 -0.715 0.000 0.945 103 E CA -0.512 55.556 56.400 -0.555 0.000 0.792 103 E CB 2.122 31.670 29.700 -0.253 0.000 1.125 103 E HN 0.587 nan 8.360 nan 0.000 0.397 104 F N 2.927 122.901 119.950 0.040 0.000 2.359 104 F HA 0.407 4.935 4.527 0.002 0.000 0.369 104 F C -0.256 175.672 175.800 0.214 0.000 1.084 104 F CA -0.628 57.426 58.000 0.090 0.000 1.096 104 F CB 0.385 39.424 39.000 0.064 0.000 1.335 104 F HN 0.217 nan 8.300 nan 0.000 0.457 105 I N 2.096 122.813 120.570 0.245 0.000 2.321 105 I HA 0.249 4.420 4.170 0.002 0.000 0.291 105 I C 0.113 176.319 176.117 0.148 0.000 0.998 105 I CA -0.473 60.922 61.300 0.159 0.000 1.227 105 I CB 1.370 39.392 38.000 0.037 0.000 1.368 105 I HN 0.399 nan 8.210 nan 0.000 0.466 106 S N 4.782 120.566 115.700 0.140 0.000 2.546 106 S HA 0.053 4.524 4.470 0.002 0.000 0.290 106 S C 1.125 175.721 174.600 -0.006 0.000 1.262 106 S CA -0.538 57.719 58.200 0.094 0.000 1.083 106 S CB 1.099 64.349 63.200 0.084 0.000 0.859 106 S HN 0.461 nan 8.310 nan 0.000 0.495 107 V N 3.901 123.776 119.914 -0.066 0.000 2.436 107 V HA 0.068 4.189 4.120 0.002 0.000 0.240 107 V C 0.886 176.871 176.094 -0.182 0.000 1.040 107 V CA 1.351 63.511 62.300 -0.234 0.000 1.052 107 V CB -0.296 31.120 31.823 -0.678 0.000 0.707 107 V HN 0.919 nan 8.190 nan 0.000 0.469 108 K N 0.162 120.491 120.400 -0.119 0.000 2.308 108 K HA 0.400 4.721 4.320 0.002 0.000 0.268 108 K C -1.003 175.639 176.600 0.071 0.000 0.992 108 K CA -0.881 55.400 56.287 -0.010 0.000 0.836 108 K CB 0.867 33.370 32.500 0.004 0.000 1.507 108 K HN 0.152 nan 8.250 nan 0.000 0.394 109 E N 1.681 121.927 120.200 0.077 0.000 2.415 109 E HA 0.002 4.353 4.350 0.002 0.000 0.263 109 E C -0.733 175.948 176.600 0.134 0.000 0.995 109 E CA -0.336 56.116 56.400 0.087 0.000 0.915 109 E CB -0.261 29.475 29.700 0.059 0.000 0.951 109 E HN 0.561 nan 8.360 nan 0.000 0.449 110 N N 1.789 120.562 118.700 0.122 0.000 2.727 110 N HA -0.261 4.480 4.740 0.002 0.000 0.249 110 N C -1.362 174.292 175.510 0.239 0.000 1.048 110 N CA 1.545 54.677 53.050 0.137 0.000 0.714 110 N CB -1.781 36.769 38.487 0.105 0.000 0.959 110 N HN 0.812 nan 8.380 nan 0.000 0.544 111 H N -1.462 117.674 119.070 0.110 0.000 3.224 111 H HA 0.308 4.865 4.556 0.002 0.000 0.331 111 H C -1.217 174.151 175.328 0.066 0.000 1.002 111 H CA -0.352 55.754 56.048 0.097 0.000 1.473 111 H CB 0.917 30.757 29.762 0.131 0.000 1.830 111 H HN 0.005 nan 8.280 nan 0.000 0.485 112 T N 4.738 119.501 114.554 0.349 0.000 2.829 112 T HA 0.204 4.555 4.350 0.002 0.000 0.280 112 T C -0.509 174.369 174.700 0.297 0.000 0.999 112 T CA -0.844 61.426 62.100 0.284 0.000 0.983 112 T CB 1.692 70.704 68.868 0.240 0.000 0.968 112 T HN 0.464 nan 8.240 nan 0.000 0.446 113 K N 3.022 123.550 120.400 0.213 0.000 2.264 113 K HA 0.401 4.722 4.320 0.002 0.000 0.277 113 K C -0.887 175.795 176.600 0.137 0.000 1.067 113 K CA -0.758 55.622 56.287 0.155 0.000 0.900 113 K CB 0.380 32.923 32.500 0.072 0.000 1.124 113 K HN 0.296 nan 8.250 nan 0.000 0.469 114 L N 4.999 126.328 121.223 0.177 0.000 2.260 114 L HA 0.283 4.624 4.340 0.002 0.000 0.289 114 L C -0.777 176.078 176.870 -0.024 0.000 1.057 114 L CA 0.338 55.233 54.840 0.092 0.000 0.811 114 L CB 0.624 42.856 42.059 0.289 0.000 1.184 114 L HN 0.520 nan 8.230 nan 0.000 0.429 115 K N 6.109 126.404 120.400 -0.175 0.000 2.507 115 K HA 0.419 4.741 4.320 0.002 0.000 0.253 115 K C -1.653 174.765 176.600 -0.303 0.000 0.969 115 K CA -0.550 55.631 56.287 -0.177 0.000 0.908 115 K CB 0.968 33.383 32.500 -0.141 0.000 1.127 115 K HN 0.737 nan 8.250 nan 0.000 0.437 116 L N 4.145 125.195 121.223 -0.287 0.000 2.272 116 L HA 0.445 4.786 4.340 0.002 0.000 0.289 116 L C -1.059 175.593 176.870 -0.362 0.000 1.032 116 L CA -0.140 54.441 54.840 -0.432 0.000 0.810 116 L CB 1.544 43.261 42.059 -0.571 0.000 1.205 116 L HN 0.633 nan 8.230 nan 0.000 0.422 117 T N 2.841 117.159 114.554 -0.393 0.000 2.770 117 T HA 0.292 4.643 4.350 0.002 0.000 0.283 117 T C -0.925 173.524 174.700 -0.419 0.000 0.988 117 T CA -0.227 61.670 62.100 -0.338 0.000 0.957 117 T CB 0.624 69.356 68.868 -0.227 0.000 0.930 117 T HN 0.547 nan 8.240 nan 0.000 0.443 118 H N 3.055 121.728 119.070 -0.663 0.000 2.685 118 H HA 0.432 4.989 4.556 0.002 0.000 0.307 118 H C -0.309 174.745 175.328 -0.456 0.000 1.017 118 H CA -0.717 54.930 56.048 -0.668 0.000 1.237 118 H CB 0.528 29.616 29.762 -1.123 0.000 1.409 118 H HN 0.610 nan 8.280 nan 0.000 0.488 119 N N 2.379 121.075 118.700 -0.006 0.000 2.471 119 N HA 0.190 4.931 4.740 0.002 0.000 0.288 119 N C -0.528 175.032 175.510 0.084 0.000 1.220 119 N CA -0.896 52.154 53.050 0.000 0.000 0.893 119 N CB 0.874 39.355 38.487 -0.009 0.000 1.256 119 N HN 0.606 nan 8.380 nan 0.000 0.534 120 N N -0.101 118.624 118.700 0.041 0.000 2.754 120 N HA -0.164 4.577 4.740 0.002 0.000 0.248 120 N C -1.313 174.221 175.510 0.040 0.000 1.093 120 N CA 0.564 53.645 53.050 0.051 0.000 0.699 120 N CB -1.364 37.179 38.487 0.093 0.000 1.016 120 N HN 0.468 nan 8.380 nan 0.000 0.552 121 I N 1.518 122.077 120.570 -0.018 0.000 2.396 121 I HA 0.160 4.332 4.170 0.002 0.000 0.289 121 I C -1.448 174.521 176.117 -0.246 0.000 1.056 121 I CA -1.436 59.783 61.300 -0.135 0.000 1.365 121 I CB 0.612 38.562 38.000 -0.084 0.000 1.407 121 I HN -0.087 nan 8.210 nan 0.000 0.509 122 P HA 0.019 nan 4.420 nan 0.000 0.270 122 P C 0.246 177.368 177.300 -0.297 0.000 1.223 122 P CA -0.235 62.626 63.100 -0.398 0.000 0.785 122 P CB 0.926 32.275 31.700 -0.585 0.000 0.923 123 A N 1.608 124.317 122.820 -0.186 0.000 2.014 123 A HA 0.073 4.394 4.320 0.002 0.000 0.218 123 A C 0.986 178.503 177.584 -0.112 0.000 1.163 123 A CA 1.570 53.537 52.037 -0.116 0.000 0.652 123 A CB -0.620 18.335 19.000 -0.075 0.000 0.808 123 A HN 0.749 nan 8.150 nan 0.000 0.449 124 S N -1.230 114.379 115.700 -0.151 0.000 2.615 124 S HA 0.472 4.944 4.470 0.002 0.000 0.269 124 S C -0.683 173.835 174.600 -0.135 0.000 1.161 124 S CA -0.550 57.587 58.200 -0.104 0.000 0.817 124 S CB 0.746 63.918 63.200 -0.047 0.000 1.131 124 S HN 0.507 nan 8.310 nan 0.000 0.467 125 N N 0.475 119.163 118.700 -0.020 0.000 2.374 125 N HA 0.224 4.965 4.740 0.002 0.000 0.284 125 N C 0.756 176.253 175.510 -0.022 0.000 1.280 125 N CA -0.479 52.609 53.050 0.063 0.000 0.963 125 N CB -0.009 38.626 38.487 0.247 0.000 1.141 125 N HN 0.912 nan 8.380 nan 0.000 0.565 126 K N -1.351 118.981 120.400 -0.113 0.000 2.555 126 K HA -0.080 4.241 4.320 0.002 0.000 0.193 126 K C -0.141 176.205 176.600 -0.423 0.000 1.032 126 K CA 0.943 57.051 56.287 -0.299 0.000 1.004 126 K CB -0.427 31.842 32.500 -0.386 0.000 0.804 126 K HN 0.571 nan 8.250 nan 0.000 0.496 127 Y N 1.137 121.450 120.300 0.021 0.000 2.636 127 Y HA 0.272 4.823 4.550 0.002 0.000 0.260 127 Y C -0.196 175.704 175.900 0.001 0.000 1.177 127 Y CA -0.923 57.182 58.100 0.008 0.000 1.209 127 Y CB 0.122 38.585 38.460 0.005 0.000 1.166 127 Y HN 0.092 nan 8.280 nan 0.000 0.531 128 N N 0.719 119.468 118.700 0.081 0.000 2.741 128 N HA -0.216 4.525 4.740 0.002 0.000 0.250 128 N C -0.810 174.729 175.510 0.049 0.000 1.115 128 N CA 0.923 53.998 53.050 0.043 0.000 0.724 128 N CB -1.248 37.258 38.487 0.031 0.000 1.090 128 N HN 0.576 nan 8.380 nan 0.000 0.558 129 E N 0.079 120.324 120.200 0.076 0.000 2.283 129 E HA 0.522 4.873 4.350 0.002 0.000 0.278 129 E C 1.206 177.823 176.600 0.029 0.000 1.027 129 E CA -0.112 56.320 56.400 0.053 0.000 0.843 129 E CB 0.896 30.637 29.700 0.068 0.000 1.062 129 E HN 0.325 nan 8.360 nan 0.000 0.401 130 G N 0.737 109.544 108.800 0.011 0.000 2.574 130 G HA2 0.424 4.385 3.960 0.002 0.000 0.248 130 G HA3 0.424 4.385 3.960 0.002 0.000 0.248 130 G C 0.611 175.515 174.900 0.006 0.000 1.422 130 G CA -0.326 44.774 45.100 -0.000 0.000 1.051 130 G HN 0.778 nan 8.290 nan 0.000 0.560 131 G N -2.337 106.465 108.800 0.004 0.000 2.225 131 G HA2 -0.205 3.756 3.960 0.002 0.000 0.267 131 G HA3 -0.205 3.756 3.960 0.002 0.000 0.267 131 G C 0.980 175.902 174.900 0.036 0.000 1.024 131 G CA 0.712 45.819 45.100 0.011 0.000 0.784 131 G HN 0.980 nan 8.290 nan 0.000 0.507 132 V N 0.093 120.036 119.914 0.049 0.000 2.427 132 V HA -0.136 3.985 4.120 0.002 0.000 0.248 132 V C 2.730 178.937 176.094 0.187 0.000 1.051 132 V CA 2.236 64.615 62.300 0.131 0.000 1.048 132 V CB -0.466 31.391 31.823 0.056 0.000 0.666 132 V HN 0.550 nan 8.190 nan 0.000 0.456 133 L N 0.093 121.386 121.223 0.116 0.000 1.994 133 L HA -0.209 4.132 4.340 0.002 0.000 0.208 133 L C 2.649 179.586 176.870 0.111 0.000 1.071 133 L CA 1.852 56.783 54.840 0.152 0.000 0.745 133 L CB -0.275 41.856 42.059 0.120 0.000 0.892 133 L HN 0.273 nan 8.230 nan 0.000 0.431 134 E N -0.035 120.193 120.200 0.046 0.000 2.097 134 E HA -0.298 4.053 4.350 0.002 0.000 0.196 134 E C 2.152 178.771 176.600 0.032 0.000 1.000 134 E CA 1.737 58.137 56.400 -0.000 0.000 0.804 134 E CB -0.343 29.356 29.700 -0.002 0.000 0.740 134 E HN 0.441 nan 8.360 nan 0.000 0.454 135 R N -0.007 120.543 120.500 0.083 0.000 2.075 135 R HA -0.103 4.239 4.340 0.002 0.000 0.232 135 R C 2.047 178.509 176.300 0.270 0.000 1.126 135 R CA 1.704 57.864 56.100 0.101 0.000 0.963 135 R CB -0.532 29.771 30.300 0.004 0.000 0.858 135 R HN 0.269 nan 8.270 nan 0.000 0.435 136 C N 0.716 120.267 119.300 0.419 0.000 2.429 136 C HA -0.058 4.403 4.460 0.002 0.000 0.277 136 C C 2.587 177.812 174.990 0.392 0.000 1.262 136 C CA 0.992 60.314 59.018 0.508 0.000 1.733 136 C CB -0.725 27.303 27.740 0.480 0.000 2.010 136 C HN 0.569 nan 8.230 nan 0.000 0.483 137 K N 0.906 121.358 120.400 0.087 0.000 2.031 137 K HA -0.104 4.217 4.320 0.002 0.000 0.205 137 K C 1.802 178.414 176.600 0.019 0.000 1.049 137 K CA 1.439 57.567 56.287 -0.265 0.000 0.939 137 K CB -0.172 31.861 32.500 -0.779 0.000 0.717 137 K HN 0.377 nan 8.250 nan 0.000 0.438 138 N N 0.523 119.239 118.700 0.026 0.000 2.104 138 N HA -0.128 4.613 4.740 0.002 0.000 0.190 138 N C 1.803 177.380 175.510 0.111 0.000 1.024 138 N CA 1.392 54.477 53.050 0.058 0.000 0.853 138 N CB -0.848 37.655 38.487 0.027 0.000 1.008 138 N HN 0.390 nan 8.380 nan 0.000 0.424 139 G N -0.282 108.593 108.800 0.124 0.000 2.469 139 G HA2 -0.247 3.714 3.960 0.002 0.000 0.219 139 G HA3 -0.247 3.714 3.960 0.002 0.000 0.219 139 G C 1.283 176.247 174.900 0.108 0.000 1.150 139 G CA 0.788 45.943 45.100 0.092 0.000 0.763 139 G HN 0.388 nan 8.290 nan 0.000 0.561 140 W N 0.915 122.371 121.300 0.260 0.000 2.444 140 W HA 0.040 4.701 4.660 0.002 0.000 0.308 140 W C 3.285 179.961 176.519 0.262 0.000 1.183 140 W CA 1.657 59.161 57.345 0.265 0.000 1.340 140 W CB -0.652 28.956 29.460 0.248 0.000 1.138 140 W HN 0.225 nan 8.180 nan 0.000 0.510 141 T N -1.797 113.002 114.554 0.407 0.000 2.777 141 T HA -0.182 4.169 4.350 0.002 0.000 0.266 141 T C 1.615 176.471 174.700 0.260 0.000 1.040 141 T CA 1.219 63.496 62.100 0.296 0.000 1.141 141 T CB -0.381 68.593 68.868 0.176 0.000 0.868 141 T HN -0.036 nan 8.240 nan 0.000 0.444 142 Q N 1.079 120.989 119.800 0.184 0.000 2.302 142 Q HA 0.252 4.593 4.340 0.002 0.000 0.202 142 Q C 1.471 177.518 176.000 0.079 0.000 0.936 142 Q CA 0.968 56.812 55.803 0.069 0.000 0.886 142 Q CB -0.141 28.605 28.738 0.015 0.000 0.986 142 Q HN 0.782 nan 8.270 nan 0.000 0.487 143 N N -1.051 117.765 118.700 0.193 0.000 2.984 143 N HA 0.110 4.851 4.740 0.002 0.000 0.235 143 N C 1.315 176.998 175.510 0.288 0.000 1.025 143 N CA -0.133 53.043 53.050 0.210 0.000 1.173 143 N CB -0.283 38.328 38.487 0.207 0.000 1.615 143 N HN -0.062 nan 8.380 nan 0.000 0.560 144 F N 2.299 122.363 119.950 0.191 0.000 2.046 144 F HA -0.034 4.494 4.527 0.002 0.000 0.297 144 F C 1.990 177.918 175.800 0.213 0.000 1.123 144 F CA 1.410 59.518 58.000 0.181 0.000 1.199 144 F CB -0.126 39.005 39.000 0.219 0.000 0.972 144 F HN -0.041 nan 8.300 nan 0.000 0.474 145 L N -0.862 120.774 121.223 0.688 0.000 2.141 145 L HA -0.235 4.106 4.340 0.002 0.000 0.209 145 L C 2.570 179.667 176.870 0.379 0.000 1.094 145 L CA 1.194 56.362 54.840 0.547 0.000 0.763 145 L CB -1.046 41.345 42.059 0.553 0.000 0.908 145 L HN 0.334 nan 8.230 nan 0.000 0.437 146 H N 0.950 120.167 119.070 0.244 0.000 2.321 146 H HA -0.147 4.410 4.556 0.002 0.000 0.300 146 H C 1.708 177.091 175.328 0.091 0.000 1.087 146 H CA 1.769 57.913 56.048 0.160 0.000 1.319 146 H CB 0.291 30.129 29.762 0.128 0.000 1.379 146 H HN 0.350 nan 8.280 nan 0.000 0.501 147 N N 0.693 119.448 118.700 0.092 0.000 2.396 147 N HA -0.067 4.674 4.740 0.002 0.000 0.180 147 N C 2.217 177.620 175.510 -0.177 0.000 1.028 147 N CA 0.496 53.510 53.050 -0.060 0.000 0.893 147 N CB -0.139 38.302 38.487 -0.076 0.000 0.967 147 N HN 0.447 nan 8.380 nan 0.000 0.440 148 I N 1.249 121.730 120.570 -0.149 0.000 2.163 148 I HA -0.252 3.919 4.170 0.002 0.000 0.243 148 I C 2.487 178.514 176.117 -0.150 0.000 1.085 148 I CA 1.253 62.431 61.300 -0.204 0.000 1.347 148 I CB -0.093 37.850 38.000 -0.095 0.000 1.044 148 I HN 0.203 nan 8.210 nan 0.000 0.408 149 E N 0.479 120.696 120.200 0.028 0.000 2.015 149 E HA -0.173 4.179 4.350 0.002 0.000 0.191 149 E C 2.270 178.817 176.600 -0.088 0.000 0.991 149 E CA 1.591 58.029 56.400 0.062 0.000 0.802 149 E CB 0.200 29.947 29.700 0.078 0.000 0.759 149 E HN 0.253 nan 8.360 nan 0.000 0.447 150 V N 1.349 121.150 119.914 -0.188 0.000 2.599 150 V HA -0.141 3.980 4.120 0.002 0.000 0.245 150 V C 2.245 178.266 176.094 -0.122 0.000 1.046 150 V CA 0.787 62.990 62.300 -0.161 0.000 1.065 150 V CB -0.081 31.610 31.823 -0.219 0.000 0.703 150 V HN 0.314 nan 8.190 nan 0.000 0.464 151 I N -0.227 120.251 120.570 -0.152 0.000 2.296 151 I HA -0.045 4.127 4.170 0.002 0.000 0.242 151 I C 2.154 178.138 176.117 -0.222 0.000 1.087 151 I CA 1.492 62.697 61.300 -0.157 0.000 1.393 151 I CB -0.605 37.294 38.000 -0.168 0.000 1.093 151 I HN 0.243 nan 8.210 nan 0.000 0.421 152 L N 0.837 121.843 121.223 -0.361 0.000 2.478 152 L HA 0.118 4.459 4.340 0.002 0.000 0.223 152 L C 1.447 177.988 176.870 -0.548 0.000 1.140 152 L CA 0.672 55.157 54.840 -0.593 0.000 0.842 152 L CB -0.759 40.657 42.059 -1.072 0.000 0.953 152 L HN 0.520 nan 8.230 nan 0.000 0.452 153 G N -0.366 108.267 108.800 -0.278 0.000 2.198 153 G HA2 -0.300 3.661 3.960 0.002 0.000 0.260 153 G HA3 -0.300 3.661 3.960 0.002 0.000 0.260 153 G C -0.259 174.733 174.900 0.153 0.000 1.025 153 G CA -0.202 44.867 45.100 -0.051 0.000 0.769 153 G HN 0.235 nan 8.290 nan 0.000 0.507 154 Y N 0.168 120.516 120.300 0.081 0.000 2.383 154 Y HA 0.474 5.025 4.550 0.002 0.000 0.344 154 Y C -1.762 174.286 175.900 0.246 0.000 0.986 154 Y CA -3.742 54.450 58.100 0.154 0.000 1.175 154 Y CB 0.819 39.350 38.460 0.119 0.000 1.152 154 Y HN 0.039 nan 8.280 nan 0.000 0.511 155 P HA 0.240 nan 4.420 nan 0.000 0.275 155 P C -0.766 176.686 177.300 0.253 0.000 1.227 155 P CA -0.667 62.609 63.100 0.295 0.000 0.781 155 P CB 0.868 32.736 31.700 0.280 0.000 0.906 156 K N 1.295 121.730 120.400 0.057 0.000 2.371 156 K HA 0.467 4.789 4.320 0.002 0.000 0.251 156 K C -0.197 176.314 176.600 -0.148 0.000 0.934 156 K CA -1.023 55.084 56.287 -0.300 0.000 0.798 156 K CB 1.976 34.104 32.500 -0.620 0.000 1.204 156 K HN 0.071 nan 8.250 nan 0.000 0.427 157 K N 0.000 120.242 120.400 -0.263 0.000 2.780 157 K HA 0.000 4.321 4.320 0.002 0.000 0.191 157 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 157 K CB 0.000 32.418 32.500 -0.137 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543