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 1h3q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGSFYFVIV GHHDNPVFEM EFLPPGKAES KDDHRHLNQF IAHAALDLVD DATA SEQUENCE ENMWLSNNMY LKTVDKFNEW FVSAFVTAGH MRFIMLHDVR QEDGIKNFFT DATA SEQUENCE DVYDLYIKFA MNPFYEPNSP IRSSAFDRKV QFLGKKHLLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 S N 1.258 116.973 115.700 0.024 0.000 2.572 2 S HA 0.561 5.031 4.470 -0.001 0.000 0.279 2 S C 0.882 175.511 174.600 0.048 0.000 1.341 2 S CA 0.061 58.293 58.200 0.053 0.000 1.043 2 S CB 1.041 64.280 63.200 0.065 0.000 0.887 2 S HN 0.477 nan 8.310 nan 0.000 0.516 3 G N 1.239 110.092 108.800 0.089 0.000 2.476 3 G HA2 0.487 4.447 3.960 -0.001 0.000 0.286 3 G HA3 0.487 4.447 3.960 -0.001 0.000 0.286 3 G C -0.717 174.186 174.900 0.005 0.000 1.177 3 G CA -0.454 44.626 45.100 -0.034 0.000 0.870 3 G HN 0.601 nan 8.290 nan 0.000 0.528 4 S N -0.519 115.057 115.700 -0.207 0.000 2.500 4 S HA 0.732 5.201 4.470 -0.001 0.000 0.301 4 S C -1.297 173.258 174.600 -0.075 0.000 1.092 4 S CA -0.289 57.963 58.200 0.086 0.000 1.030 4 S CB 1.075 64.407 63.200 0.220 0.000 1.031 4 S HN 0.393 nan 8.310 nan 0.000 0.483 5 F N 1.647 121.831 119.950 0.388 0.000 2.577 5 F HA 0.571 5.097 4.527 -0.001 0.000 0.318 5 F C -0.696 175.374 175.800 0.451 0.000 1.065 5 F CA -1.069 57.168 58.000 0.395 0.000 0.929 5 F CB 1.167 40.252 39.000 0.143 0.000 1.237 5 F HN 0.544 nan 8.300 nan 0.000 0.468 6 Y N 2.840 123.395 120.300 0.425 0.000 2.346 6 Y HA 0.590 5.140 4.550 -0.001 0.000 0.332 6 Y C -1.977 174.161 175.900 0.396 0.000 0.985 6 Y CA -1.942 56.321 58.100 0.271 0.000 1.112 6 Y CB 1.196 39.659 38.460 0.004 0.000 1.170 6 Y HN 0.500 nan 8.280 nan 0.000 0.447 7 F N 6.569 126.308 119.950 -0.351 0.000 2.469 7 F HA 0.819 5.346 4.527 -0.000 0.000 0.332 7 F C -1.637 173.922 175.800 -0.401 0.000 1.103 7 F CA -1.080 56.830 58.000 -0.151 0.000 0.979 7 F CB 1.326 40.485 39.000 0.264 0.000 1.137 7 F HN 0.238 nan 8.300 nan 0.000 0.463 8 V N 6.934 126.260 119.914 -0.980 0.000 2.808 8 V HA 0.415 4.534 4.120 -0.001 0.000 0.308 8 V C -0.481 175.126 176.094 -0.813 0.000 1.099 8 V CA -0.859 60.964 62.300 -0.795 0.000 0.920 8 V CB 1.978 33.584 31.823 -0.363 0.000 1.014 8 V HN 0.625 nan 8.190 nan 0.000 0.425 9 I N 4.131 124.360 120.570 -0.569 0.000 2.330 9 I HA 0.456 4.626 4.170 -0.001 0.000 0.289 9 I C -0.593 175.445 176.117 -0.132 0.000 1.001 9 I CA -0.724 60.352 61.300 -0.375 0.000 1.193 9 I CB 1.766 39.568 38.000 -0.330 0.000 1.345 9 I HN 0.298 nan 8.210 nan 0.000 0.461 10 V N 5.900 125.790 119.914 -0.040 0.000 2.398 10 V HA 0.503 4.622 4.120 -0.001 0.000 0.286 10 V C 0.864 176.946 176.094 -0.020 0.000 1.026 10 V CA -0.484 61.807 62.300 -0.015 0.000 0.868 10 V CB 1.307 33.139 31.823 0.015 0.000 0.982 10 V HN 0.879 nan 8.190 nan 0.000 0.443 11 G N 1.569 110.347 108.800 -0.036 0.000 2.563 11 G HA2 0.225 4.184 3.960 -0.001 0.000 0.283 11 G HA3 0.225 4.184 3.960 -0.001 0.000 0.283 11 G C 0.484 175.325 174.900 -0.098 0.000 1.309 11 G CA -0.331 44.696 45.100 -0.122 0.000 1.022 11 G HN 0.882 nan 8.290 nan 0.000 0.501 12 H N -1.242 117.742 119.070 -0.143 0.000 2.543 12 H HA -0.029 4.527 4.556 -0.001 0.000 0.286 12 H C 0.859 175.999 175.328 -0.313 0.000 1.037 12 H CA 0.679 56.578 56.048 -0.248 0.000 1.250 12 H CB 0.273 29.830 29.762 -0.342 0.000 1.373 12 H HN 0.333 nan 8.280 nan 0.000 0.580 13 H N 0.219 119.365 119.070 0.126 0.000 2.505 13 H HA 0.063 4.619 4.556 -0.000 0.000 0.286 13 H C -0.059 175.301 175.328 0.053 0.000 1.072 13 H CA -0.073 56.022 56.048 0.079 0.000 1.141 13 H CB 0.288 30.083 29.762 0.054 0.000 1.550 13 H HN 0.341 nan 8.280 nan 0.000 0.547 14 D N 1.195 121.663 120.400 0.112 0.000 2.870 14 D HA -0.172 4.467 4.640 -0.001 0.000 0.228 14 D C -0.069 176.237 176.300 0.010 0.000 1.147 14 D CA 0.594 54.636 54.000 0.069 0.000 0.757 14 D CB -1.703 39.155 40.800 0.097 0.000 1.091 14 D HN 0.615 nan 8.370 nan 0.000 0.429 15 N N -0.252 118.468 118.700 0.033 0.000 2.399 15 N HA 0.453 5.193 4.740 -0.001 0.000 0.295 15 N C -2.913 172.590 175.510 -0.012 0.000 1.048 15 N CA -1.651 51.402 53.050 0.005 0.000 0.886 15 N CB 1.699 40.227 38.487 0.068 0.000 1.185 15 N HN -0.090 nan 8.380 nan 0.000 0.487 16 P HA 0.076 nan 4.420 nan 0.000 0.280 16 P C 0.423 177.726 177.300 0.003 0.000 1.300 16 P CA -0.320 62.759 63.100 -0.034 0.000 0.785 16 P CB 1.332 33.005 31.700 -0.044 0.000 0.874 17 V N 4.166 124.093 119.914 0.022 0.000 3.052 17 V HA 0.108 4.228 4.120 -0.001 0.000 0.254 17 V C 0.562 176.745 176.094 0.149 0.000 1.100 17 V CA 1.184 63.537 62.300 0.088 0.000 1.112 17 V CB -0.715 31.172 31.823 0.108 0.000 0.738 17 V HN 0.567 nan 8.190 nan 0.000 0.469 18 F N 0.477 120.367 119.950 -0.099 0.000 2.690 18 F HA 0.522 5.049 4.527 -0.000 0.000 0.311 18 F C -1.351 174.357 175.800 -0.155 0.000 1.111 18 F CA -0.907 57.044 58.000 -0.082 0.000 1.003 18 F CB 1.191 40.169 39.000 -0.037 0.000 1.283 18 F HN 0.175 nan 8.300 nan 0.000 0.442 19 E N 5.947 125.493 120.200 -1.090 0.000 2.366 19 E HA 0.650 4.999 4.350 -0.001 0.000 0.278 19 E C -1.932 174.135 176.600 -0.890 0.000 0.923 19 E CA -1.193 54.713 56.400 -0.823 0.000 0.761 19 E CB 3.110 32.579 29.700 -0.384 0.000 1.231 19 E HN 0.812 nan 8.360 nan 0.000 0.443 20 M N 1.646 120.967 119.600 -0.466 0.000 2.465 20 M HA 0.349 4.828 4.480 -0.001 0.000 0.284 20 M C -1.996 174.167 176.300 -0.229 0.000 1.212 20 M CA -0.366 54.751 55.300 -0.305 0.000 0.910 20 M CB 2.764 35.289 32.600 -0.125 0.000 1.725 20 M HN 0.757 nan 8.290 nan 0.000 0.477 21 E N 2.287 122.302 120.200 -0.309 0.000 2.207 21 E HA 0.601 4.951 4.350 -0.001 0.000 0.270 21 E C -1.951 174.359 176.600 -0.483 0.000 0.927 21 E CA -0.575 55.751 56.400 -0.123 0.000 0.799 21 E CB 1.378 31.116 29.700 0.062 0.000 1.172 21 E HN 0.580 nan 8.360 nan 0.000 0.404 22 F N 4.000 124.063 119.950 0.188 0.000 2.500 22 F HA 0.384 4.911 4.527 -0.000 0.000 0.349 22 F C -0.650 175.281 175.800 0.218 0.000 1.127 22 F CA -0.614 57.485 58.000 0.165 0.000 0.998 22 F CB 0.966 40.033 39.000 0.112 0.000 1.237 22 F HN 0.213 nan 8.300 nan 0.000 0.439 23 L N 5.330 126.700 121.223 0.244 0.000 2.329 23 L HA 0.628 4.967 4.340 -0.001 0.000 0.279 23 L C -2.189 174.774 176.870 0.157 0.000 1.014 23 L CA -2.021 52.929 54.840 0.183 0.000 0.814 23 L CB 1.965 44.079 42.059 0.091 0.000 1.257 23 L HN 0.320 nan 8.230 nan 0.000 0.424 24 P HA 0.236 nan 4.420 nan 0.000 0.277 24 P C -2.630 174.710 177.300 0.067 0.000 1.240 24 P CA -1.433 61.730 63.100 0.106 0.000 0.798 24 P CB 0.050 31.809 31.700 0.099 0.000 0.979 25 P HA 0.076 nan 4.420 nan 0.000 0.262 25 P C 0.337 177.655 177.300 0.029 0.000 1.182 25 P CA 0.939 64.062 63.100 0.038 0.000 0.761 25 P CB -0.216 31.504 31.700 0.034 0.000 0.795 26 G N 3.270 112.083 108.800 0.022 0.000 3.450 26 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.668 26 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.668 26 G C 0.088 174.995 174.900 0.011 0.000 0.941 26 G CA -0.450 44.659 45.100 0.015 0.000 0.766 26 G HN 0.613 nan 8.290 nan 0.000 0.451 27 K N 1.971 122.373 120.400 0.005 0.000 2.414 27 K HA 0.593 4.912 4.320 -0.001 0.000 0.204 27 K C 1.486 178.084 176.600 -0.004 0.000 1.026 27 K CA 0.307 56.591 56.287 -0.004 0.000 1.108 27 K CB 0.937 33.428 32.500 -0.015 0.000 0.855 27 K HN 2.102 nan 8.250 nan 0.000 0.517 28 A N 2.072 124.892 122.820 0.001 0.000 2.822 28 A HA -0.263 4.056 4.320 -0.001 0.000 0.287 28 A C -0.028 177.558 177.584 0.004 0.000 1.479 28 A CA 1.188 53.226 52.037 0.002 0.000 0.779 28 A CB -1.854 17.146 19.000 -0.000 0.000 1.022 28 A HN 0.529 nan 8.150 nan 0.000 0.532 29 E N -2.111 118.092 120.200 0.004 0.000 2.868 29 E HA -0.183 4.167 4.350 -0.001 0.000 0.278 29 E C 0.477 177.084 176.600 0.011 0.000 1.009 29 E CA 1.404 57.808 56.400 0.007 0.000 0.856 29 E CB -2.032 27.673 29.700 0.008 0.000 1.428 29 E HN 1.350 nan 8.360 nan 0.000 0.423 30 S N -0.099 115.605 115.700 0.006 0.000 3.033 30 S HA 0.068 4.538 4.470 -0.001 0.000 0.258 30 S C 0.534 175.139 174.600 0.009 0.000 1.207 30 S CA -0.266 57.942 58.200 0.013 0.000 1.248 30 S CB -0.060 63.137 63.200 -0.005 0.000 0.932 30 S HN 0.108 nan 8.310 nan 0.000 0.472 31 K N 2.259 122.667 120.400 0.014 0.000 3.319 31 K HA 0.143 4.462 4.320 -0.001 0.000 0.296 31 K C -0.768 175.852 176.600 0.033 0.000 0.916 31 K CA 0.111 56.405 56.287 0.012 0.000 1.103 31 K CB -0.505 32.000 32.500 0.009 0.000 1.142 31 K HN 0.321 nan 8.250 nan 0.000 0.416 32 D N 0.804 121.246 120.400 0.070 0.000 2.412 32 D HA 0.012 4.652 4.640 -0.001 0.000 0.224 32 D C -0.569 175.846 176.300 0.191 0.000 1.093 32 D CA -0.520 53.551 54.000 0.119 0.000 0.850 32 D CB 0.799 41.697 40.800 0.163 0.000 1.046 32 D HN 0.145 nan 8.370 nan 0.000 0.507 33 D N 0.680 121.131 120.400 0.085 0.000 2.586 33 D HA -0.130 4.509 4.640 -0.001 0.000 0.234 33 D C 0.597 176.978 176.300 0.133 0.000 1.132 33 D CA 0.722 54.740 54.000 0.031 0.000 0.860 33 D CB 0.518 41.238 40.800 -0.133 0.000 1.159 33 D HN 0.324 nan 8.370 nan 0.000 0.490 34 H N 1.896 120.901 119.070 -0.108 0.000 2.740 34 H HA 0.164 4.720 4.556 -0.001 0.000 0.265 34 H C 1.495 176.683 175.328 -0.233 0.000 0.978 34 H CA 0.038 56.024 56.048 -0.103 0.000 1.198 34 H CB 0.316 30.057 29.762 -0.034 0.000 1.467 34 H HN 0.266 nan 8.280 nan 0.000 0.511 35 R N 0.806 121.208 120.500 -0.164 0.000 2.136 35 R HA -0.200 4.140 4.340 -0.001 0.000 0.242 35 R C 1.445 177.624 176.300 -0.202 0.000 1.131 35 R CA 2.254 58.197 56.100 -0.261 0.000 0.937 35 R CB -0.811 29.334 30.300 -0.258 0.000 0.863 35 R HN 0.566 nan 8.270 nan 0.000 0.435 36 H N -1.074 117.940 119.070 -0.094 0.000 2.352 36 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 36 H C 1.872 177.162 175.328 -0.062 0.000 1.097 36 H CA 1.130 57.137 56.048 -0.068 0.000 1.311 36 H CB -0.096 29.636 29.762 -0.050 0.000 1.377 36 H HN 0.187 nan 8.280 nan 0.000 0.504 37 L N 1.047 122.282 121.223 0.020 0.000 2.044 37 L HA -0.122 4.218 4.340 -0.001 0.000 0.205 37 L C 1.722 178.541 176.870 -0.085 0.000 1.075 37 L CA 1.401 56.255 54.840 0.023 0.000 0.747 37 L CB -0.458 41.577 42.059 -0.039 0.000 0.903 37 L HN 0.164 nan 8.230 nan 0.000 0.435 38 N N -0.109 118.379 118.700 -0.352 0.000 2.104 38 N HA -0.231 4.509 4.740 -0.001 0.000 0.190 38 N C 1.768 176.993 175.510 -0.475 0.000 1.024 38 N CA 1.789 54.438 53.050 -0.668 0.000 0.853 38 N CB -0.314 37.391 38.487 -1.305 0.000 1.008 38 N HN 0.598 nan 8.380 nan 0.000 0.424 39 Q N -0.447 119.163 119.800 -0.316 0.000 2.079 39 Q HA -0.099 4.241 4.340 -0.001 0.000 0.200 39 Q C 1.854 177.910 176.000 0.094 0.000 0.974 39 Q CA 0.949 56.741 55.803 -0.019 0.000 0.840 39 Q CB -0.312 28.454 28.738 0.048 0.000 0.898 39 Q HN 0.361 nan 8.270 nan 0.000 0.430 40 F N 1.660 121.582 119.950 -0.046 0.000 2.095 40 F HA -0.198 4.329 4.527 0.000 0.000 0.298 40 F C 1.833 177.582 175.800 -0.085 0.000 1.104 40 F CA 1.284 59.260 58.000 -0.041 0.000 1.232 40 F CB -0.254 38.700 39.000 -0.077 0.000 0.987 40 F HN -0.066 nan 8.300 nan 0.000 0.475 41 I N 0.485 120.827 120.570 -0.380 0.000 2.142 41 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 41 I C 2.774 178.741 176.117 -0.250 0.000 1.078 41 I CA 1.319 62.331 61.300 -0.479 0.000 1.343 41 I CB -1.150 36.702 38.000 -0.247 0.000 1.046 41 I HN 0.251 nan 8.210 nan 0.000 0.405 42 A N -0.108 122.679 122.820 -0.054 0.000 1.908 42 A HA -0.316 4.004 4.320 -0.001 0.000 0.218 42 A C 2.282 179.917 177.584 0.085 0.000 1.181 42 A CA 2.084 54.173 52.037 0.087 0.000 0.627 42 A CB -1.309 17.842 19.000 0.250 0.000 0.818 42 A HN 0.598 nan 8.150 nan 0.000 0.445 43 H N -0.805 118.227 119.070 -0.065 0.000 2.387 43 H HA -0.014 4.542 4.556 -0.001 0.000 0.299 43 H C 2.229 177.487 175.328 -0.117 0.000 1.090 43 H CA 0.971 56.984 56.048 -0.058 0.000 1.332 43 H CB 0.015 29.758 29.762 -0.031 0.000 1.386 43 H HN 0.474 nan 8.280 nan 0.000 0.516 44 A N 0.917 123.575 122.820 -0.270 0.000 1.969 44 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 44 A C 2.473 179.948 177.584 -0.181 0.000 1.169 44 A CA 1.049 52.868 52.037 -0.362 0.000 0.635 44 A CB -0.783 17.850 19.000 -0.612 0.000 0.810 44 A HN 0.567 nan 8.150 nan 0.000 0.445 45 A N -0.373 122.380 122.820 -0.112 0.000 2.178 45 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 45 A C 1.938 179.542 177.584 0.033 0.000 1.157 45 A CA 0.993 53.020 52.037 -0.017 0.000 0.689 45 A CB -0.581 18.445 19.000 0.042 0.000 0.787 45 A HN 0.491 nan 8.150 nan 0.000 0.465 46 L N -0.810 120.440 121.223 0.046 0.000 2.191 46 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 46 L C 1.627 178.527 176.870 0.050 0.000 1.103 46 L CA 1.309 56.194 54.840 0.074 0.000 0.769 46 L CB -0.455 41.679 42.059 0.124 0.000 0.908 46 L HN 0.291 nan 8.230 nan 0.000 0.438 47 D N -0.126 120.286 120.400 0.019 0.000 2.269 47 D HA -0.101 4.539 4.640 -0.001 0.000 0.208 47 D C 2.111 178.423 176.300 0.020 0.000 0.963 47 D CA 0.789 54.797 54.000 0.013 0.000 0.864 47 D CB -0.021 40.770 40.800 -0.015 0.000 0.936 47 D HN 0.255 nan 8.370 nan 0.000 0.505 48 L N -0.077 121.161 121.223 0.026 0.000 2.622 48 L HA 0.009 4.349 4.340 -0.001 0.000 0.233 48 L C 0.678 177.574 176.870 0.043 0.000 1.156 48 L CA 0.366 55.228 54.840 0.037 0.000 0.866 48 L CB 0.277 42.366 42.059 0.051 0.000 0.980 48 L HN -0.034 nan 8.230 nan 0.000 0.448 49 V N -2.090 117.850 119.914 0.043 0.000 3.261 49 V HA 0.022 4.142 4.120 -0.001 0.000 0.330 49 V C 0.850 176.962 176.094 0.030 0.000 1.461 49 V CA 0.049 62.371 62.300 0.037 0.000 1.127 49 V CB 0.447 32.298 31.823 0.046 0.000 1.044 49 V HN 0.332 nan 8.190 nan 0.000 0.499 50 D N 0.093 120.514 120.400 0.035 0.000 2.392 50 D HA -0.115 4.525 4.640 -0.001 0.000 0.228 50 D C 0.662 176.984 176.300 0.037 0.000 1.003 50 D CA 0.223 54.247 54.000 0.040 0.000 0.917 50 D CB 0.190 41.015 40.800 0.041 0.000 0.890 50 D HN 0.497 nan 8.370 nan 0.000 0.532 51 E N 0.774 120.990 120.200 0.027 0.000 2.418 51 E HA 0.013 4.363 4.350 -0.001 0.000 0.261 51 E C 0.142 176.763 176.600 0.035 0.000 1.070 51 E CA -0.337 56.078 56.400 0.025 0.000 0.931 51 E CB 0.216 29.923 29.700 0.013 0.000 0.954 51 E HN -0.070 nan 8.360 nan 0.000 0.439 52 N N 3.900 122.632 118.700 0.053 0.000 2.309 52 N HA -0.127 4.613 4.740 -0.001 0.000 0.293 52 N C -0.065 175.496 175.510 0.085 0.000 1.327 52 N CA 0.493 53.610 53.050 0.112 0.000 1.054 52 N CB -0.003 38.541 38.487 0.097 0.000 1.474 52 N HN 0.504 nan 8.380 nan 0.000 0.486 53 M N 0.331 119.932 119.600 0.002 0.000 2.804 53 M HA -0.044 4.436 4.480 -0.001 0.000 0.208 53 M C 0.430 176.524 176.300 -0.342 0.000 1.109 53 M CA 0.388 55.575 55.300 -0.188 0.000 1.029 53 M CB -0.039 32.395 32.600 -0.277 0.000 1.806 53 M HN 0.324 nan 8.290 nan 0.000 0.491 54 W N 3.334 124.476 121.300 -0.264 0.000 2.507 54 W HA 0.390 5.049 4.660 -0.001 0.000 0.334 54 W C -1.393 175.043 176.519 -0.138 0.000 1.165 54 W CA -0.564 56.680 57.345 -0.168 0.000 1.460 54 W CB 0.249 29.686 29.460 -0.037 0.000 1.404 54 W HN 0.075 nan 8.180 nan 0.000 0.435 55 L N 2.010 123.244 121.223 0.018 0.000 2.434 55 L HA 0.448 4.788 4.340 -0.001 0.000 0.260 55 L C 0.592 177.456 176.870 -0.009 0.000 0.983 55 L CA -0.803 54.038 54.840 0.001 0.000 0.820 55 L CB 1.199 43.202 42.059 -0.095 0.000 1.361 55 L HN 0.069 nan 8.230 nan 0.000 0.410 56 S N 0.597 116.302 115.700 0.008 0.000 2.406 56 S HA 0.179 4.648 4.470 -0.001 0.000 0.228 56 S C 0.400 174.980 174.600 -0.033 0.000 1.020 56 S CA 1.029 59.233 58.200 0.006 0.000 0.965 56 S CB -0.405 62.807 63.200 0.020 0.000 0.798 56 S HN 0.886 nan 8.310 nan 0.000 0.488 57 N N 0.917 119.574 118.700 -0.073 0.000 2.455 57 N HA 0.407 5.147 4.740 -0.001 0.000 0.278 57 N C -1.606 173.773 175.510 -0.219 0.000 1.291 57 N CA -0.844 52.138 53.050 -0.114 0.000 0.780 57 N CB 0.594 39.038 38.487 -0.072 0.000 1.520 57 N HN 0.046 nan 8.380 nan 0.000 0.486 58 N N 0.668 119.168 118.700 -0.334 0.000 2.395 58 N HA 0.059 4.798 4.740 -0.001 0.000 0.246 58 N C -0.770 174.448 175.510 -0.486 0.000 1.246 58 N CA 0.397 53.073 53.050 -0.623 0.000 0.879 58 N CB 0.430 38.383 38.487 -0.891 0.000 1.098 58 N HN 0.534 nan 8.380 nan 0.000 0.444 59 M N 2.397 121.646 119.600 -0.585 0.000 2.321 59 M HA 0.226 4.706 4.480 -0.001 0.000 0.315 59 M C -1.678 174.541 176.300 -0.134 0.000 1.052 59 M CA -0.919 54.226 55.300 -0.259 0.000 0.936 59 M CB 1.312 33.806 32.600 -0.176 0.000 1.639 59 M HN 0.477 nan 8.290 nan 0.000 0.433 60 Y N 5.985 126.300 120.300 0.025 0.000 2.341 60 Y HA 0.532 5.082 4.550 -0.001 0.000 0.340 60 Y C -1.766 174.252 175.900 0.198 0.000 0.997 60 Y CA -1.051 57.219 58.100 0.283 0.000 1.149 60 Y CB 0.727 39.419 38.460 0.387 0.000 1.171 60 Y HN 0.651 nan 8.280 nan 0.000 0.494 61 L N 7.961 129.229 121.223 0.075 0.000 2.297 61 L HA 0.399 4.738 4.340 -0.001 0.000 0.277 61 L C -0.178 176.581 176.870 -0.185 0.000 1.040 61 L CA -0.636 54.158 54.840 -0.077 0.000 0.867 61 L CB 0.492 42.587 42.059 0.060 0.000 1.244 61 L HN 0.528 nan 8.230 nan 0.000 0.433 62 K N 1.306 121.437 120.400 -0.449 0.000 2.350 62 K HA 0.157 4.476 4.320 -0.001 0.000 0.279 62 K C 0.812 177.406 176.600 -0.010 0.000 1.027 62 K CA -0.184 55.921 56.287 -0.304 0.000 0.969 62 K CB 0.469 32.766 32.500 -0.337 0.000 0.954 62 K HN 0.678 nan 8.250 nan 0.000 0.474 63 T N -1.177 113.467 114.554 0.150 0.000 2.975 63 T HA -0.156 4.193 4.350 -0.001 0.000 0.447 63 T C 0.877 175.678 174.700 0.167 0.000 0.775 63 T CA 0.600 62.832 62.100 0.220 0.000 2.468 63 T CB -1.819 67.135 68.868 0.143 0.000 1.556 63 T HN 0.562 nan 8.240 nan 0.000 0.508 64 V N -2.736 117.273 119.914 0.158 0.000 3.078 64 V HA 0.217 4.336 4.120 -0.001 0.000 0.265 64 V C 0.836 177.004 176.094 0.123 0.000 1.122 64 V CA 1.309 63.678 62.300 0.115 0.000 1.141 64 V CB -0.485 31.400 31.823 0.104 0.000 0.735 64 V HN 0.957 nan 8.190 nan 0.000 0.498 65 D N -1.271 119.227 120.400 0.162 0.000 2.809 65 D HA 0.359 4.999 4.640 -0.001 0.000 0.336 65 D C -1.634 174.764 176.300 0.162 0.000 1.367 65 D CA -0.523 53.563 54.000 0.143 0.000 0.815 65 D CB 1.974 42.841 40.800 0.112 0.000 1.381 65 D HN 0.277 nan 8.370 nan 0.000 0.471 66 K N 0.481 120.948 120.400 0.112 0.000 2.562 66 K HA 0.465 4.784 4.320 -0.001 0.000 0.267 66 K C -2.009 174.666 176.600 0.126 0.000 0.938 66 K CA -0.643 55.670 56.287 0.045 0.000 0.840 66 K CB 1.643 34.047 32.500 -0.160 0.000 1.390 66 K HN 0.230 nan 8.250 nan 0.000 0.428 67 F N 5.474 125.412 119.950 -0.020 0.000 2.496 67 F HA 0.391 4.917 4.527 -0.001 0.000 0.341 67 F C 0.327 176.130 175.800 0.005 0.000 1.134 67 F CA -0.129 57.883 58.000 0.021 0.000 0.968 67 F CB 0.504 39.551 39.000 0.078 0.000 1.205 67 F HN 0.867 nan 8.300 nan 0.000 0.436 68 N N 3.229 121.637 118.700 -0.487 0.000 1.347 68 N HA -0.367 4.373 4.740 -0.001 0.000 0.141 68 N C 1.225 176.506 175.510 -0.381 0.000 0.677 68 N CA 2.280 55.065 53.050 -0.441 0.000 1.016 68 N CB -0.640 37.571 38.487 -0.460 0.000 1.268 68 N HN 0.783 nan 8.380 nan 0.000 0.487 69 E N -0.271 119.661 120.200 -0.446 0.000 2.318 69 E HA 0.054 4.404 4.350 -0.001 0.000 0.193 69 E C 0.074 176.231 176.600 -0.739 0.000 0.998 69 E CA 0.316 56.338 56.400 -0.630 0.000 0.859 69 E CB -0.211 29.052 29.700 -0.729 0.000 0.812 69 E HN 0.521 nan 8.360 nan 0.000 0.492 70 W N 1.447 122.619 121.300 -0.213 0.000 2.388 70 W HA 0.352 5.012 4.660 -0.000 0.000 0.308 70 W C -0.297 176.069 176.519 -0.256 0.000 1.263 70 W CA -1.009 56.241 57.345 -0.158 0.000 1.286 70 W CB 0.140 29.623 29.460 0.038 0.000 1.294 70 W HN -0.135 nan 8.180 nan 0.000 0.493 71 F N 2.058 121.961 119.950 -0.077 0.000 2.406 71 F HA 0.424 4.951 4.527 -0.000 0.000 0.327 71 F C 0.487 176.231 175.800 -0.094 0.000 1.153 71 F CA -0.611 57.242 58.000 -0.245 0.000 1.218 71 F CB 0.610 39.183 39.000 -0.710 0.000 1.215 71 F HN -0.146 nan 8.300 nan 0.000 0.570 72 V N 1.864 121.951 119.914 0.289 0.000 2.483 72 V HA 0.408 4.527 4.120 -0.001 0.000 0.297 72 V C -0.640 175.714 176.094 0.433 0.000 1.027 72 V CA -0.577 61.938 62.300 0.358 0.000 0.855 72 V CB 1.516 33.495 31.823 0.258 0.000 0.995 72 V HN 0.771 nan 8.190 nan 0.000 0.424 73 S N 2.629 118.673 115.700 0.574 0.000 2.600 73 S HA 0.965 5.434 4.470 -0.001 0.000 0.300 73 S C -0.183 174.790 174.600 0.621 0.000 1.087 73 S CA -0.346 58.185 58.200 0.551 0.000 0.965 73 S CB 2.137 65.687 63.200 0.584 0.000 1.089 73 S HN 1.131 nan 8.310 nan 0.000 0.496 74 A N 1.188 124.361 122.820 0.589 0.000 2.566 74 A HA 0.882 5.202 4.320 -0.001 0.000 0.292 74 A C -2.034 175.809 177.584 0.430 0.000 1.112 74 A CA -0.537 51.786 52.037 0.477 0.000 0.707 74 A CB 1.221 20.379 19.000 0.264 0.000 1.302 74 A HN 0.656 nan 8.150 nan 0.000 0.409 75 F N 0.980 120.827 119.950 -0.172 0.000 2.562 75 F HA 0.577 5.103 4.527 -0.001 0.000 0.319 75 F C -1.045 174.549 175.800 -0.344 0.000 1.154 75 F CA -0.618 57.149 58.000 -0.390 0.000 0.931 75 F CB 2.068 40.410 39.000 -1.097 0.000 1.198 75 F HN 0.363 nan 8.300 nan 0.000 0.444 76 V N 4.906 124.464 119.914 -0.592 0.000 2.370 76 V HA 0.432 4.552 4.120 -0.001 0.000 0.283 76 V C 0.169 175.814 176.094 -0.748 0.000 1.023 76 V CA -0.535 61.465 62.300 -0.500 0.000 0.857 76 V CB 1.614 33.250 31.823 -0.311 0.000 0.985 76 V HN 0.848 nan 8.190 nan 0.000 0.443 77 T N 2.131 116.331 114.554 -0.590 0.000 2.847 77 T HA 0.559 4.908 4.350 -0.001 0.000 0.279 77 T C 1.268 175.791 174.700 -0.296 0.000 0.984 77 T CA 0.076 61.855 62.100 -0.535 0.000 0.988 77 T CB 1.735 70.437 68.868 -0.277 0.000 1.040 77 T HN 0.729 nan 8.240 nan 0.000 0.528 78 A N 0.434 123.130 122.820 -0.207 0.000 2.066 78 A HA 0.276 4.595 4.320 -0.001 0.000 0.218 78 A C 2.148 179.787 177.584 0.092 0.000 1.157 78 A CA 1.010 52.998 52.037 -0.082 0.000 0.670 78 A CB -1.136 17.835 19.000 -0.047 0.000 0.804 78 A HN 1.092 nan 8.150 nan 0.000 0.453 79 G N -2.187 106.700 108.800 0.145 0.000 3.181 79 G HA2 0.250 4.209 3.960 -0.001 0.000 0.219 79 G HA3 0.250 4.209 3.960 -0.001 0.000 0.219 79 G C 0.397 175.517 174.900 0.366 0.000 1.182 79 G CA 0.390 45.630 45.100 0.234 0.000 0.791 79 G HN 0.770 nan 8.290 nan 0.000 0.537 80 H N -1.605 117.467 119.070 0.003 0.000 2.958 80 H HA -0.139 4.417 4.556 -0.001 0.000 0.274 80 H C 0.366 175.774 175.328 0.133 0.000 1.184 80 H CA 0.408 56.470 56.048 0.023 0.000 1.143 80 H CB -1.186 28.535 29.762 -0.070 0.000 1.297 80 H HN 0.317 nan 8.280 nan 0.000 0.356 81 M N 0.906 120.588 119.600 0.137 0.000 2.291 81 M HA 0.317 4.797 4.480 -0.001 0.000 0.324 81 M C 0.892 177.175 176.300 -0.027 0.000 1.148 81 M CA 0.246 55.558 55.300 0.020 0.000 1.104 81 M CB 1.058 33.621 32.600 -0.063 0.000 1.483 81 M HN 0.126 nan 8.290 nan 0.000 0.467 82 R N 1.951 122.483 120.500 0.053 0.000 2.480 82 R HA 0.600 4.940 4.340 -0.001 0.000 0.306 82 R C -1.231 175.255 176.300 0.310 0.000 0.958 82 R CA -0.350 55.798 56.100 0.080 0.000 0.861 82 R CB 1.464 31.805 30.300 0.068 0.000 1.171 82 R HN 0.575 nan 8.270 nan 0.000 0.445 83 F N 3.218 123.149 119.950 -0.032 0.000 2.421 83 F HA 0.537 5.064 4.527 -0.001 0.000 0.337 83 F C 0.493 176.318 175.800 0.041 0.000 1.105 83 F CA -1.132 56.848 58.000 -0.032 0.000 1.049 83 F CB 1.711 40.670 39.000 -0.068 0.000 1.139 83 F HN 0.182 nan 8.300 nan 0.000 0.479 84 I N 3.738 124.469 120.570 0.269 0.000 2.545 84 I HA 0.376 4.546 4.170 -0.001 0.000 0.292 84 I C -0.898 175.508 176.117 0.481 0.000 1.040 84 I CA -0.815 60.691 61.300 0.344 0.000 1.068 84 I CB 2.370 40.489 38.000 0.198 0.000 1.251 84 I HN 0.523 nan 8.210 nan 0.000 0.424 85 M N 7.363 127.343 119.600 0.634 0.000 2.327 85 M HA 0.549 5.029 4.480 -0.001 0.000 0.298 85 M C -2.003 174.663 176.300 0.611 0.000 1.065 85 M CA -0.160 55.519 55.300 0.631 0.000 0.916 85 M CB 1.818 34.791 32.600 0.623 0.000 1.630 85 M HN 0.352 nan 8.290 nan 0.000 0.442 86 L N 5.413 126.969 121.223 0.555 0.000 2.317 86 L HA 0.660 4.999 4.340 -0.001 0.000 0.281 86 L C -1.046 176.230 176.870 0.676 0.000 1.024 86 L CA -0.813 54.341 54.840 0.524 0.000 0.810 86 L CB 1.309 43.513 42.059 0.242 0.000 1.240 86 L HN 0.898 nan 8.230 nan 0.000 0.427 87 H N -1.669 117.731 119.070 0.550 0.000 2.974 87 H HA 0.245 4.800 4.556 -0.001 0.000 0.366 87 H C -0.404 175.110 175.328 0.311 0.000 1.155 87 H CA -0.849 55.393 56.048 0.324 0.000 1.186 87 H CB 1.527 31.338 29.762 0.082 0.000 1.799 87 H HN 0.389 nan 8.280 nan 0.000 0.541 88 D N 1.782 122.200 120.400 0.030 0.000 2.183 88 D HA -0.018 4.622 4.640 -0.001 0.000 0.203 88 D C 0.202 176.514 176.300 0.020 0.000 0.969 88 D CA 0.908 54.775 54.000 -0.222 0.000 0.842 88 D CB 0.558 41.150 40.800 -0.347 0.000 0.957 88 D HN 0.269 nan 8.370 nan 0.000 0.484 89 V N 0.405 120.356 119.914 0.062 0.000 3.001 89 V HA 0.364 4.483 4.120 -0.001 0.000 0.314 89 V C 0.194 176.388 176.094 0.166 0.000 1.099 89 V CA -0.944 61.426 62.300 0.116 0.000 0.989 89 V CB 2.491 34.331 31.823 0.029 0.000 1.040 89 V HN -0.152 nan 8.190 nan 0.000 0.434 90 R N 1.996 122.484 120.500 -0.020 0.000 2.490 90 R HA 0.411 4.751 4.340 -0.001 0.000 0.280 90 R C -0.461 175.858 176.300 0.033 0.000 1.077 90 R CA -0.175 55.872 56.100 -0.088 0.000 1.065 90 R CB 0.407 30.571 30.300 -0.227 0.000 1.003 90 R HN 0.559 nan 8.270 nan 0.000 0.470 91 Q N 1.816 121.629 119.800 0.021 0.000 2.855 91 Q HA -0.020 4.320 4.340 -0.001 0.000 0.297 91 Q C 0.113 176.081 176.000 -0.052 0.000 0.740 91 Q CA -0.017 55.788 55.803 0.004 0.000 1.027 91 Q CB 0.915 29.706 28.738 0.088 0.000 1.482 91 Q HN 0.727 nan 8.270 nan 0.000 0.373 92 E N 0.759 120.957 120.200 -0.003 0.000 2.113 92 E HA -0.261 4.089 4.350 -0.001 0.000 0.210 92 E C 0.259 176.884 176.600 0.041 0.000 1.040 92 E CA 2.094 58.543 56.400 0.082 0.000 0.847 92 E CB 0.555 30.299 29.700 0.073 0.000 0.755 92 E HN 0.404 nan 8.360 nan 0.000 0.459 93 D N -1.259 119.118 120.400 -0.037 0.000 2.137 93 D HA -0.051 4.588 4.640 -0.001 0.000 0.202 93 D C 1.813 177.982 176.300 -0.219 0.000 0.970 93 D CA 1.173 55.111 54.000 -0.104 0.000 0.837 93 D CB -0.737 40.024 40.800 -0.064 0.000 0.981 93 D HN 0.338 nan 8.370 nan 0.000 0.475 94 G N 1.061 109.740 108.800 -0.202 0.000 2.446 94 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 94 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 94 G C 1.789 176.422 174.900 -0.446 0.000 1.168 94 G CA 0.428 45.365 45.100 -0.272 0.000 0.771 94 G HN 0.251 nan 8.290 nan 0.000 0.551 95 I N 0.470 120.750 120.570 -0.484 0.000 2.226 95 I HA -0.141 4.028 4.170 -0.001 0.000 0.245 95 I C 2.711 178.268 176.117 -0.933 0.000 1.100 95 I CA 1.411 62.274 61.300 -0.727 0.000 1.374 95 I CB -0.199 37.416 38.000 -0.643 0.000 1.057 95 I HN 0.151 nan 8.210 nan 0.000 0.413 96 K N 1.128 121.007 120.400 -0.868 0.000 2.032 96 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 96 K C 1.881 178.103 176.600 -0.630 0.000 1.048 96 K CA 1.804 57.489 56.287 -1.005 0.000 0.927 96 K CB -0.111 31.907 32.500 -0.804 0.000 0.712 96 K HN 0.293 nan 8.250 nan 0.000 0.441 97 N N 0.227 118.573 118.700 -0.589 0.000 2.244 97 N HA -0.153 4.586 4.740 -0.001 0.000 0.183 97 N C 1.626 176.641 175.510 -0.824 0.000 1.016 97 N CA 0.919 53.557 53.050 -0.687 0.000 0.866 97 N CB -0.322 37.668 38.487 -0.829 0.000 0.980 97 N HN 0.207 nan 8.380 nan 0.000 0.430 98 F N 1.032 120.434 119.950 -0.913 0.000 2.113 98 F HA -0.036 4.491 4.527 -0.001 0.000 0.297 98 F C 2.094 177.639 175.800 -0.425 0.000 1.103 98 F CA 1.173 58.776 58.000 -0.661 0.000 1.248 98 F CB -0.538 38.025 39.000 -0.728 0.000 0.999 98 F HN -0.086 nan 8.300 nan 0.000 0.475 99 F N 0.089 119.758 119.950 -0.468 0.000 2.065 99 F HA -0.324 4.203 4.527 -0.001 0.000 0.298 99 F C 2.506 177.907 175.800 -0.666 0.000 1.112 99 F CA 1.463 59.085 58.000 -0.630 0.000 1.212 99 F CB -0.953 37.386 39.000 -1.101 0.000 0.975 99 F HN -0.085 nan 8.300 nan 0.000 0.476 100 T N -0.724 113.591 114.554 -0.398 0.000 2.720 100 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 100 T C 1.344 176.016 174.700 -0.046 0.000 1.037 100 T CA 1.620 63.621 62.100 -0.165 0.000 1.144 100 T CB -0.361 68.428 68.868 -0.131 0.000 0.864 100 T HN 0.192 nan 8.240 nan 0.000 0.444 101 D N 0.506 120.797 120.400 -0.183 0.000 2.123 101 D HA -0.018 4.622 4.640 -0.001 0.000 0.200 101 D C 2.239 178.440 176.300 -0.166 0.000 0.976 101 D CA 0.655 54.569 54.000 -0.143 0.000 0.831 101 D CB -0.269 40.438 40.800 -0.156 0.000 0.974 101 D HN 0.203 nan 8.370 nan 0.000 0.469 102 V N 0.875 120.593 119.914 -0.326 0.000 2.515 102 V HA -0.238 3.881 4.120 -0.001 0.000 0.250 102 V C 2.180 178.361 176.094 0.144 0.000 1.058 102 V CA 1.048 63.177 62.300 -0.285 0.000 1.064 102 V CB -0.630 30.816 31.823 -0.628 0.000 0.675 102 V HN 0.173 nan 8.190 nan 0.000 0.461 103 Y N 1.768 122.198 120.300 0.217 0.000 2.165 103 Y HA -0.250 4.299 4.550 -0.001 0.000 0.286 103 Y C 2.281 178.354 175.900 0.289 0.000 1.155 103 Y CA 1.970 60.301 58.100 0.385 0.000 1.164 103 Y CB -0.323 38.290 38.460 0.255 0.000 0.978 103 Y HN 0.344 nan 8.280 nan 0.000 0.513 104 D N 0.056 120.494 120.400 0.063 0.000 2.178 104 D HA -0.153 4.486 4.640 -0.001 0.000 0.202 104 D C 2.273 178.556 176.300 -0.028 0.000 0.974 104 D CA 1.350 55.330 54.000 -0.032 0.000 0.841 104 D CB -0.279 40.548 40.800 0.044 0.000 0.953 104 D HN 0.419 nan 8.370 nan 0.000 0.478 105 L N -0.296 120.944 121.223 0.028 0.000 2.044 105 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 105 L C 2.477 179.484 176.870 0.228 0.000 1.075 105 L CA 0.773 55.669 54.840 0.093 0.000 0.747 105 L CB -0.503 41.539 42.059 -0.028 0.000 0.903 105 L HN 0.015 nan 8.230 nan 0.000 0.435 106 Y N 0.860 121.258 120.300 0.163 0.000 2.128 106 Y HA -0.306 4.244 4.550 -0.001 0.000 0.284 106 Y C 2.488 178.368 175.900 -0.033 0.000 1.154 106 Y CA 1.603 59.754 58.100 0.084 0.000 1.149 106 Y CB -0.103 38.452 38.460 0.158 0.000 0.976 106 Y HN -0.027 nan 8.280 nan 0.000 0.505 107 I N 0.821 121.214 120.570 -0.295 0.000 2.163 107 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 107 I C 2.239 178.204 176.117 -0.254 0.000 1.085 107 I CA 1.690 62.780 61.300 -0.349 0.000 1.347 107 I CB -1.261 36.546 38.000 -0.322 0.000 1.044 107 I HN 0.320 nan 8.210 nan 0.000 0.408 108 K N -0.074 120.238 120.400 -0.146 0.000 2.063 108 K HA -0.229 4.091 4.320 -0.001 0.000 0.208 108 K C 2.190 178.720 176.600 -0.117 0.000 1.048 108 K CA 1.570 57.803 56.287 -0.090 0.000 0.928 108 K CB -0.417 32.070 32.500 -0.021 0.000 0.713 108 K HN 0.146 nan 8.250 nan 0.000 0.442 109 F N 1.501 121.280 119.950 -0.285 0.000 2.102 109 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 109 F C 2.111 177.604 175.800 -0.511 0.000 1.105 109 F CA 1.490 59.260 58.000 -0.383 0.000 1.239 109 F CB -0.261 38.421 39.000 -0.530 0.000 0.991 109 F HN -0.029 nan 8.300 nan 0.000 0.474 110 A N -0.465 122.063 122.820 -0.486 0.000 2.225 110 A HA -0.158 4.162 4.320 -0.001 0.000 0.215 110 A C 1.900 179.372 177.584 -0.187 0.000 1.164 110 A CA 1.382 53.168 52.037 -0.419 0.000 0.710 110 A CB -0.804 17.892 19.000 -0.506 0.000 0.780 110 A HN 0.498 nan 8.150 nan 0.000 0.473 111 M N 0.077 119.544 119.600 -0.221 0.000 2.558 111 M HA 0.102 4.582 4.480 -0.001 0.000 0.255 111 M C 0.742 176.950 176.300 -0.153 0.000 1.113 111 M CA -0.047 55.165 55.300 -0.146 0.000 1.097 111 M CB -0.418 32.107 32.600 -0.125 0.000 1.426 111 M HN 0.402 nan 8.290 nan 0.000 0.488 112 N N 1.556 120.123 118.700 -0.222 0.000 2.438 112 N HA 0.001 4.741 4.740 -0.001 0.000 0.267 112 N C -1.865 173.555 175.510 -0.150 0.000 1.222 112 N CA -0.757 52.173 53.050 -0.199 0.000 0.930 112 N CB 0.966 39.266 38.487 -0.312 0.000 1.083 112 N HN 0.139 nan 8.380 nan 0.000 0.476 113 P HA -0.169 nan 4.420 nan 0.000 0.218 113 P C 0.653 177.699 177.300 -0.423 0.000 1.146 113 P CA 1.428 64.310 63.100 -0.364 0.000 0.820 113 P CB -0.070 31.314 31.700 -0.526 0.000 0.778 114 F N -2.655 117.264 119.950 -0.051 0.000 2.732 114 F HA 0.125 4.651 4.527 -0.001 0.000 0.303 114 F C 1.179 176.973 175.800 -0.011 0.000 1.110 114 F CA -0.650 57.327 58.000 -0.037 0.000 1.355 114 F CB -0.544 38.433 39.000 -0.039 0.000 1.081 114 F HN -0.159 nan 8.300 nan 0.000 0.565 115 Y N 2.786 123.060 120.300 -0.043 0.000 2.365 115 Y HA 0.233 4.782 4.550 -0.001 0.000 0.340 115 Y C 0.380 176.277 175.900 -0.005 0.000 1.016 115 Y CA -1.542 56.525 58.100 -0.056 0.000 1.196 115 Y CB 0.034 38.386 38.460 -0.181 0.000 1.167 115 Y HN 0.084 nan 8.280 nan 0.000 0.509 116 E N 9.248 129.103 120.200 -0.576 0.000 2.324 116 E HA 0.035 4.385 4.350 -0.001 0.000 0.271 116 E C -1.592 174.544 176.600 -0.773 0.000 1.028 116 E CA -1.363 54.747 56.400 -0.483 0.000 0.890 116 E CB 0.541 30.087 29.700 -0.257 0.000 1.004 116 E HN 0.569 nan 8.360 nan 0.000 0.431 117 P HA -0.306 nan 4.420 nan 0.000 0.224 117 P C 0.043 177.259 177.300 -0.140 0.000 1.130 117 P CA 1.698 64.683 63.100 -0.191 0.000 0.976 117 P CB 0.158 31.834 31.700 -0.041 0.000 0.781 118 N N -0.611 118.040 118.700 -0.082 0.000 2.696 118 N HA 0.157 4.897 4.740 -0.001 0.000 0.308 118 N C -0.303 175.235 175.510 0.048 0.000 1.915 118 N CA 0.003 53.068 53.050 0.026 0.000 0.906 118 N CB 0.792 39.323 38.487 0.073 0.000 1.284 118 N HN 0.247 nan 8.380 nan 0.000 0.488 119 S N 0.002 115.691 115.700 -0.018 0.000 2.638 119 S HA 0.654 5.124 4.470 -0.001 0.000 0.298 119 S C -2.733 171.997 174.600 0.218 0.000 1.111 119 S CA -1.363 56.869 58.200 0.054 0.000 1.027 119 S CB 2.224 65.398 63.200 -0.043 0.000 1.064 119 S HN 0.044 nan 8.310 nan 0.000 0.525 120 P HA 0.225 nan 4.420 nan 0.000 0.268 120 P C -0.775 176.652 177.300 0.212 0.000 1.205 120 P CA -0.147 63.054 63.100 0.169 0.000 0.771 120 P CB 0.255 32.021 31.700 0.111 0.000 0.858 121 I N 4.718 125.360 120.570 0.121 0.000 2.291 121 I HA 0.172 4.341 4.170 -0.001 0.000 0.292 121 I C 1.032 177.160 176.117 0.018 0.000 1.064 121 I CA -0.335 60.909 61.300 -0.093 0.000 1.269 121 I CB 0.221 37.821 38.000 -0.667 0.000 1.418 121 I HN 0.067 nan 8.210 nan 0.000 0.485 122 R N 4.858 125.413 120.500 0.091 0.000 2.312 122 R HA 0.467 4.807 4.340 -0.001 0.000 0.310 122 R C -0.730 175.655 176.300 0.142 0.000 1.064 122 R CA -0.366 55.809 56.100 0.126 0.000 0.983 122 R CB 1.300 31.675 30.300 0.125 0.000 1.139 122 R HN 0.514 nan 8.270 nan 0.000 0.536 123 S N 0.840 116.624 115.700 0.141 0.000 2.652 123 S HA 0.083 4.553 4.470 -0.001 0.000 0.273 123 S C 0.983 175.695 174.600 0.185 0.000 1.172 123 S CA -0.418 57.888 58.200 0.177 0.000 1.009 123 S CB 1.234 64.579 63.200 0.242 0.000 1.094 123 S HN 0.566 nan 8.310 nan 0.000 0.471 124 S N 4.252 120.039 115.700 0.146 0.000 2.400 124 S HA -0.094 4.375 4.470 -0.001 0.000 0.232 124 S C 2.056 176.726 174.600 0.117 0.000 1.025 124 S CA 1.145 59.417 58.200 0.121 0.000 0.993 124 S CB -0.706 62.547 63.200 0.088 0.000 0.808 124 S HN 1.109 nan 8.310 nan 0.000 0.478 125 A N 1.127 124.027 122.820 0.133 0.000 1.902 125 A HA 0.081 4.401 4.320 -0.001 0.000 0.217 125 A C 1.953 179.606 177.584 0.114 0.000 1.181 125 A CA 1.395 53.502 52.037 0.116 0.000 0.623 125 A CB -1.044 18.039 19.000 0.138 0.000 0.818 125 A HN 0.550 nan 8.150 nan 0.000 0.443 126 F N 1.313 121.254 119.950 -0.015 0.000 2.113 126 F HA -0.142 4.385 4.527 -0.001 0.000 0.297 126 F C 1.854 177.608 175.800 -0.076 0.000 1.103 126 F CA 1.953 59.876 58.000 -0.129 0.000 1.248 126 F CB -0.146 38.635 39.000 -0.364 0.000 0.999 126 F HN 0.255 nan 8.300 nan 0.000 0.475 127 D N -0.021 120.444 120.400 0.108 0.000 2.117 127 D HA -0.216 4.423 4.640 -0.001 0.000 0.197 127 D C 2.326 178.661 176.300 0.058 0.000 0.987 127 D CA 1.257 55.346 54.000 0.148 0.000 0.829 127 D CB -0.580 40.352 40.800 0.221 0.000 0.961 127 D HN 0.310 nan 8.370 nan 0.000 0.460 128 R N 1.346 121.873 120.500 0.047 0.000 2.083 128 R HA -0.162 4.178 4.340 -0.001 0.000 0.237 128 R C 2.009 178.339 176.300 0.049 0.000 1.137 128 R CA 1.517 57.647 56.100 0.049 0.000 0.951 128 R CB 0.075 30.398 30.300 0.038 0.000 0.851 128 R HN 0.078 nan 8.270 nan 0.000 0.434 129 K N -0.323 120.060 120.400 -0.028 0.000 2.057 129 K HA -0.068 4.251 4.320 -0.001 0.000 0.206 129 K C 1.996 178.578 176.600 -0.030 0.000 1.050 129 K CA 1.516 57.796 56.287 -0.012 0.000 0.935 129 K CB 0.033 32.459 32.500 -0.123 0.000 0.715 129 K HN 0.049 nan 8.250 nan 0.000 0.439 130 V N 1.261 121.062 119.914 -0.188 0.000 2.427 130 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 130 V C 2.389 178.602 176.094 0.199 0.000 1.051 130 V CA 1.602 63.837 62.300 -0.107 0.000 1.048 130 V CB -0.470 31.276 31.823 -0.129 0.000 0.666 130 V HN 0.279 nan 8.190 nan 0.000 0.456 131 Q N 0.564 120.481 119.800 0.196 0.000 2.030 131 Q HA -0.254 4.086 4.340 -0.001 0.000 0.204 131 Q C 2.018 178.160 176.000 0.237 0.000 0.986 131 Q CA 2.520 58.473 55.803 0.249 0.000 0.843 131 Q CB -0.713 28.118 28.738 0.155 0.000 0.904 131 Q HN 0.646 nan 8.270 nan 0.000 0.420 132 F N -0.223 119.758 119.950 0.053 0.000 2.102 132 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 132 F C 1.618 177.401 175.800 -0.027 0.000 1.105 132 F CA 1.325 59.324 58.000 -0.001 0.000 1.239 132 F CB -0.185 38.789 39.000 -0.044 0.000 0.991 132 F HN 0.124 nan 8.300 nan 0.000 0.474 133 L N 0.496 121.422 121.223 -0.496 0.000 2.042 133 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 133 L C 2.822 179.537 176.870 -0.258 0.000 1.076 133 L CA 1.396 55.898 54.840 -0.563 0.000 0.749 133 L CB -1.555 40.295 42.059 -0.348 0.000 0.893 133 L HN 0.423 nan 8.230 nan 0.000 0.432 134 G N -0.325 108.456 108.800 -0.031 0.000 2.422 134 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 134 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 134 G C 1.707 176.351 174.900 -0.426 0.000 1.140 134 G CA 0.387 45.190 45.100 -0.496 0.000 0.775 134 G HN 0.315 nan 8.290 nan 0.000 0.545 135 K N 0.604 120.881 120.400 -0.205 0.000 2.062 135 K HA -0.026 4.294 4.320 -0.001 0.000 0.205 135 K C 2.536 178.977 176.600 -0.266 0.000 1.051 135 K CA 1.387 57.579 56.287 -0.159 0.000 0.941 135 K CB -0.063 32.415 32.500 -0.037 0.000 0.719 135 K HN 0.460 nan 8.250 nan 0.000 0.440 136 K N -0.234 119.894 120.400 -0.454 0.000 2.186 136 K HA -0.050 4.270 4.320 -0.001 0.000 0.202 136 K C 1.586 177.906 176.600 -0.467 0.000 1.052 136 K CA 1.084 57.081 56.287 -0.484 0.000 0.965 136 K CB -0.032 32.048 32.500 -0.699 0.000 0.746 136 K HN 0.131 nan 8.250 nan 0.000 0.457 137 H N 0.337 119.191 119.070 -0.360 0.000 2.486 137 H HA 0.207 4.762 4.556 -0.001 0.000 0.287 137 H C 2.006 177.040 175.328 -0.489 0.000 1.010 137 H CA 0.825 56.657 56.048 -0.359 0.000 1.324 137 H CB 0.373 29.951 29.762 -0.307 0.000 1.446 137 H HN 0.146 nan 8.280 nan 0.000 0.537 138 L N 0.016 120.891 121.223 -0.579 0.000 2.347 138 L HA 0.171 4.511 4.340 -0.001 0.000 0.196 138 L C 0.760 177.322 176.870 -0.512 0.000 1.072 138 L CA 0.190 54.454 54.840 -0.960 0.000 0.817 138 L CB -0.068 40.886 42.059 -1.842 0.000 1.029 138 L HN -0.058 nan 8.230 nan 0.000 0.478 139 L N 0.172 121.207 121.223 -0.314 0.000 2.466 139 L HA 0.251 4.590 4.340 -0.001 0.000 0.257 139 L C 0.487 177.331 176.870 -0.042 0.000 1.189 139 L CA -0.194 54.613 54.840 -0.054 0.000 0.813 139 L CB 0.995 43.054 42.059 0.001 0.000 1.118 139 L HN 0.245 nan 8.230 nan 0.000 0.471 140 S N 0.000 115.709 115.700 0.016 0.000 2.498 140 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 140 S CA 0.000 58.203 58.200 0.005 0.000 1.107 140 S CB 0.000 63.213 63.200 0.021 0.000 0.593 140 S HN 0.000 nan 8.310 nan 0.000 0.517