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 2qlp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLLSDRDLRA EISSGRLGID PFDDTLVQPS SIDVRLDCLF RVFNNTRYTH DATA SEQUENCE IDPAKQQDEL TSLVQPVDGE PFVLHPGEFV LGSTLELFTL PDNLAGRLEG DATA SEQUENCE KSSLGRLGLL THSTAGFIDP GFSGHITLEL SNVANLPITL WPGMKIGQLC DATA SEQUENCE MLRLTSPSEH P 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 5.316 126.543 121.223 0.007 0.000 2.281 2 L HA 0.509 4.836 4.340 -0.022 0.000 0.285 2 L C -0.723 176.150 176.870 0.004 0.000 1.074 2 L CA -0.228 54.615 54.840 0.005 0.000 0.817 2 L CB 0.990 43.053 42.059 0.006 0.000 1.168 2 L HN 0.626 nan 8.230 nan 0.000 0.434 3 L N 3.951 125.175 121.223 0.002 0.000 2.499 3 L HA 0.138 4.465 4.340 -0.022 0.000 0.273 3 L C 0.843 177.718 176.870 0.009 0.000 1.195 3 L CA 0.140 54.982 54.840 0.004 0.000 0.882 3 L CB 0.687 42.747 42.059 0.001 0.000 1.133 3 L HN 0.790 nan 8.230 nan 0.000 0.483 4 S N 0.886 116.593 115.700 0.011 0.000 2.645 4 S HA 0.121 4.578 4.470 -0.022 0.000 0.266 4 S C 0.950 175.563 174.600 0.022 0.000 1.258 4 S CA -0.438 57.772 58.200 0.016 0.000 0.990 4 S CB 1.233 64.441 63.200 0.014 0.000 0.967 4 S HN 0.667 nan 8.310 nan 0.000 0.556 5 D N 1.614 122.031 120.400 0.028 0.000 2.133 5 D HA -0.320 4.307 4.640 -0.022 0.000 0.192 5 D C 1.927 178.250 176.300 0.038 0.000 1.001 5 D CA 1.988 56.012 54.000 0.040 0.000 0.844 5 D CB -0.619 40.206 40.800 0.041 0.000 0.944 5 D HN 0.766 nan 8.370 nan 0.000 0.447 6 R N 0.981 121.498 120.500 0.028 0.000 2.081 6 R HA -0.130 4.196 4.340 -0.022 0.000 0.235 6 R C 1.359 177.670 176.300 0.018 0.000 1.131 6 R CA 1.649 57.764 56.100 0.025 0.000 0.960 6 R CB -0.582 29.729 30.300 0.019 0.000 0.856 6 R HN 0.100 nan 8.270 nan 0.000 0.436 7 D N 1.127 121.535 120.400 0.013 0.000 2.183 7 D HA -0.053 4.574 4.640 -0.022 0.000 0.203 7 D C 2.195 178.496 176.300 0.001 0.000 0.969 7 D CA 0.936 54.940 54.000 0.005 0.000 0.842 7 D CB 0.014 40.817 40.800 0.004 0.000 0.957 7 D HN 0.264 nan 8.370 nan 0.000 0.484 8 L N 0.491 121.720 121.223 0.009 0.000 2.046 8 L HA -0.139 4.187 4.340 -0.022 0.000 0.208 8 L C 2.660 179.521 176.870 -0.014 0.000 1.077 8 L CA 1.006 55.849 54.840 0.004 0.000 0.747 8 L CB -0.173 41.904 42.059 0.030 0.000 0.896 8 L HN -0.095 nan 8.230 nan 0.000 0.432 9 R N -0.357 120.151 120.500 0.015 0.000 2.081 9 R HA -0.138 4.189 4.340 -0.022 0.000 0.235 9 R C 2.434 178.724 176.300 -0.017 0.000 1.131 9 R CA 1.378 57.488 56.100 0.017 0.000 0.960 9 R CB -0.433 29.902 30.300 0.060 0.000 0.856 9 R HN 0.360 nan 8.270 nan 0.000 0.436 10 A N 1.082 123.896 122.820 -0.010 0.000 1.902 10 A HA -0.172 4.135 4.320 -0.022 0.000 0.217 10 A C 1.874 179.437 177.584 -0.035 0.000 1.181 10 A CA 1.342 53.369 52.037 -0.017 0.000 0.623 10 A CB -0.289 18.706 19.000 -0.008 0.000 0.818 10 A HN 0.170 nan 8.150 nan 0.000 0.443 11 E N -0.101 120.074 120.200 -0.041 0.000 2.077 11 E HA -0.158 4.178 4.350 -0.022 0.000 0.193 11 E C 1.967 178.515 176.600 -0.088 0.000 0.989 11 E CA 1.178 57.547 56.400 -0.052 0.000 0.800 11 E CB -0.391 29.284 29.700 -0.042 0.000 0.746 11 E HN 0.734 nan 8.360 nan 0.000 0.452 12 I N 1.153 121.641 120.570 -0.138 0.000 2.193 12 I HA -0.221 3.936 4.170 -0.022 0.000 0.240 12 I C 2.434 178.439 176.117 -0.187 0.000 1.084 12 I CA 1.364 62.518 61.300 -0.243 0.000 1.365 12 I CB -0.251 37.459 38.000 -0.484 0.000 1.064 12 I HN 0.028 nan 8.210 nan 0.000 0.410 13 S N -0.335 115.292 115.700 -0.122 0.000 2.603 13 S HA -0.070 4.387 4.470 -0.022 0.000 0.229 13 S C 1.686 176.258 174.600 -0.048 0.000 0.972 13 S CA 0.869 59.030 58.200 -0.065 0.000 0.935 13 S CB -0.469 62.721 63.200 -0.017 0.000 0.769 13 S HN 0.495 nan 8.310 nan 0.000 0.536 14 S N -0.832 114.835 115.700 -0.055 0.000 2.539 14 S HA 0.517 4.974 4.470 -0.022 0.000 0.221 14 S C 1.501 176.073 174.600 -0.046 0.000 0.987 14 S CA 0.353 58.529 58.200 -0.040 0.000 0.929 14 S CB -0.253 62.929 63.200 -0.031 0.000 0.832 14 S HN 1.368 nan 8.310 nan 0.000 0.492 15 G N 2.425 111.186 108.800 -0.066 0.000 2.189 15 G HA2 -0.337 3.610 3.960 -0.022 0.000 0.267 15 G HA3 -0.337 3.610 3.960 -0.022 0.000 0.267 15 G C 1.010 175.877 174.900 -0.055 0.000 0.975 15 G CA 0.504 45.565 45.100 -0.065 0.000 0.644 15 G HN 0.558 nan 8.290 nan 0.000 0.537 16 R N -1.044 119.427 120.500 -0.049 0.000 2.193 16 R HA 0.209 4.536 4.340 -0.022 0.000 0.213 16 R C 0.902 177.181 176.300 -0.035 0.000 1.055 16 R CA 0.943 57.021 56.100 -0.036 0.000 0.995 16 R CB 0.123 30.406 30.300 -0.028 0.000 0.893 16 R HN 0.486 nan 8.270 nan 0.000 0.459 17 L N 0.485 121.675 121.223 -0.054 0.000 2.316 17 L HA 0.473 4.800 4.340 -0.022 0.000 0.280 17 L C -0.497 176.323 176.870 -0.083 0.000 1.006 17 L CA -0.481 54.332 54.840 -0.044 0.000 0.836 17 L CB 1.740 43.774 42.059 -0.042 0.000 1.221 17 L HN -0.041 nan 8.230 nan 0.000 0.418 18 G N 6.349 115.116 108.800 -0.054 0.000 2.325 18 G HA2 0.600 4.546 3.960 -0.022 0.000 0.298 18 G HA3 0.600 4.546 3.960 -0.022 0.000 0.298 18 G C -0.728 174.076 174.900 -0.161 0.000 1.134 18 G CA -0.355 44.683 45.100 -0.103 0.000 0.876 18 G HN 0.610 nan 8.290 nan 0.000 0.452 19 I N 2.327 122.749 120.570 -0.246 0.000 2.497 19 I HA 0.244 4.400 4.170 -0.022 0.000 0.284 19 I C -1.529 174.459 176.117 -0.214 0.000 1.060 19 I CA -0.671 60.412 61.300 -0.362 0.000 1.071 19 I CB 2.341 40.145 38.000 -0.327 0.000 1.216 19 I HN 0.321 nan 8.210 nan 0.000 0.442 20 D N 8.903 129.161 120.400 -0.238 0.000 2.696 20 D HA 0.450 5.076 4.640 -0.022 0.000 0.251 20 D C -2.700 173.535 176.300 -0.107 0.000 1.188 20 D CA -1.640 52.288 54.000 -0.118 0.000 0.876 20 D CB 2.845 43.585 40.800 -0.101 0.000 1.334 20 D HN 0.103 nan 8.370 nan 0.000 0.540 21 P HA 0.289 nan 4.420 nan 0.000 0.286 21 P C -0.872 176.461 177.300 0.056 0.000 1.261 21 P CA -0.634 62.469 63.100 0.004 0.000 0.821 21 P CB 0.768 32.470 31.700 0.004 0.000 1.013 22 F N 2.505 122.403 119.950 -0.087 0.000 2.404 22 F HA 0.479 4.993 4.527 -0.023 0.000 0.339 22 F C -0.441 175.333 175.800 -0.044 0.000 1.105 22 F CA -0.690 57.264 58.000 -0.076 0.000 1.087 22 F CB 0.790 39.749 39.000 -0.068 0.000 1.143 22 F HN 0.162 nan 8.300 nan 0.000 0.491 23 D N 4.318 124.318 120.400 -0.666 0.000 2.575 23 D HA 0.140 4.766 4.640 -0.022 0.000 0.250 23 D C 0.091 175.900 176.300 -0.818 0.000 1.279 23 D CA -0.285 53.331 54.000 -0.639 0.000 0.925 23 D CB 1.278 41.922 40.800 -0.259 0.000 1.261 23 D HN 0.628 nan 8.370 nan 0.000 0.567 24 D N 1.495 121.377 120.400 -0.863 0.000 2.218 24 D HA -0.159 4.467 4.640 -0.022 0.000 0.204 24 D C 1.829 178.004 176.300 -0.208 0.000 0.976 24 D CA 1.823 55.506 54.000 -0.529 0.000 0.853 24 D CB 0.377 41.004 40.800 -0.289 0.000 0.939 24 D HN 0.508 nan 8.370 nan 0.000 0.481 25 T N -2.040 112.405 114.554 -0.181 0.000 3.098 25 T HA -0.083 4.254 4.350 -0.022 0.000 0.266 25 T C 1.573 176.241 174.700 -0.054 0.000 1.145 25 T CA 0.302 62.348 62.100 -0.089 0.000 1.092 25 T CB -0.160 68.662 68.868 -0.076 0.000 0.908 25 T HN 0.007 nan 8.240 nan 0.000 0.526 26 L N 1.162 122.347 121.223 -0.062 0.000 2.509 26 L HA 0.380 4.706 4.340 -0.022 0.000 0.222 26 L C 0.833 177.731 176.870 0.047 0.000 1.123 26 L CA -0.012 54.828 54.840 0.001 0.000 0.856 26 L CB -0.343 41.725 42.059 0.014 0.000 0.985 26 L HN 0.183 nan 8.230 nan 0.000 0.456 27 V N 1.523 121.472 119.914 0.059 0.000 2.599 27 V HA 0.030 4.137 4.120 -0.022 0.000 0.300 27 V C 0.558 176.687 176.094 0.058 0.000 1.034 27 V CA -0.170 62.186 62.300 0.093 0.000 1.115 27 V CB 0.412 32.307 31.823 0.119 0.000 0.934 27 V HN 0.287 nan 8.190 nan 0.000 0.485 28 Q N 5.445 125.279 119.800 0.057 0.000 2.333 28 Q HA 0.394 4.720 4.340 -0.022 0.000 0.266 28 Q C -1.718 174.304 176.000 0.037 0.000 1.053 28 Q CA -2.092 53.736 55.803 0.041 0.000 0.890 28 Q CB 0.781 29.542 28.738 0.038 0.000 1.337 28 Q HN 0.282 nan 8.270 nan 0.000 0.474 29 P HA -0.143 nan 4.420 nan 0.000 0.216 29 P C 0.515 177.830 177.300 0.024 0.000 1.150 29 P CA 1.684 64.799 63.100 0.025 0.000 0.843 29 P CB 0.287 32.000 31.700 0.020 0.000 0.787 30 S N -3.156 112.558 115.700 0.024 0.000 2.941 30 S HA 0.484 4.941 4.470 -0.022 0.000 0.248 30 S C -0.041 174.570 174.600 0.019 0.000 0.962 30 S CA -0.143 58.069 58.200 0.020 0.000 1.092 30 S CB -0.633 62.575 63.200 0.015 0.000 1.113 30 S HN 0.177 nan 8.310 nan 0.000 0.512 31 S N 0.559 116.276 115.700 0.029 0.000 2.656 31 S HA 0.713 5.169 4.470 -0.022 0.000 0.265 31 S C -1.535 173.100 174.600 0.057 0.000 1.132 31 S CA -0.973 57.244 58.200 0.029 0.000 0.819 31 S CB 0.927 64.136 63.200 0.016 0.000 1.119 31 S HN 0.749 nan 8.310 nan 0.000 0.476 32 I N 0.932 121.546 120.570 0.072 0.000 2.582 32 I HA 0.502 4.658 4.170 -0.022 0.000 0.292 32 I C -1.540 174.642 176.117 0.110 0.000 1.066 32 I CA -0.571 60.797 61.300 0.114 0.000 1.053 32 I CB 1.771 39.881 38.000 0.183 0.000 1.241 32 I HN 0.703 nan 8.210 nan 0.000 0.421 33 D N 6.053 126.513 120.400 0.099 0.000 2.399 33 D HA 0.319 4.946 4.640 -0.022 0.000 0.241 33 D C -0.265 176.113 176.300 0.129 0.000 1.133 33 D CA 0.332 54.386 54.000 0.091 0.000 0.890 33 D CB 1.481 42.322 40.800 0.067 0.000 1.201 33 D HN 0.343 nan 8.370 nan 0.000 0.432 34 V N -0.486 119.503 119.914 0.125 0.000 3.046 34 V HA 0.727 4.834 4.120 -0.022 0.000 0.316 34 V C -0.186 175.978 176.094 0.118 0.000 1.104 34 V CA -1.014 61.384 62.300 0.163 0.000 1.006 34 V CB 2.125 34.066 31.823 0.196 0.000 1.058 34 V HN 0.376 nan 8.190 nan 0.000 0.440 35 R N 1.209 121.779 120.500 0.116 0.000 2.832 35 R HA 0.688 5.015 4.340 -0.022 0.000 0.271 35 R C -1.367 174.979 176.300 0.075 0.000 0.996 35 R CA -1.001 55.152 56.100 0.088 0.000 0.977 35 R CB 1.932 32.275 30.300 0.072 0.000 1.168 35 R HN 0.690 nan 8.270 nan 0.000 0.482 36 L N 1.885 123.147 121.223 0.065 0.000 2.313 36 L HA 0.184 4.510 4.340 -0.022 0.000 0.282 36 L C -0.248 176.611 176.870 -0.018 0.000 1.092 36 L CA 0.272 55.129 54.840 0.028 0.000 0.831 36 L CB 0.561 42.669 42.059 0.082 0.000 1.159 36 L HN 0.522 nan 8.230 nan 0.000 0.442 37 D N 2.082 122.414 120.400 -0.113 0.000 2.447 37 D HA 0.163 4.789 4.640 -0.022 0.000 0.265 37 D C 0.850 176.973 176.300 -0.296 0.000 1.250 37 D CA 0.261 54.159 54.000 -0.170 0.000 1.046 37 D CB 0.941 41.611 40.800 -0.215 0.000 1.095 37 D HN 0.740 nan 8.370 nan 0.000 0.555 38 C N -0.466 118.682 119.300 -0.253 0.000 3.038 38 C HA 0.498 4.945 4.460 -0.022 0.000 0.279 38 C C 0.428 175.277 174.990 -0.235 0.000 1.276 38 C CA -0.759 58.169 59.018 -0.151 0.000 1.697 38 C CB -1.324 26.422 27.740 0.009 0.000 2.032 38 C HN 0.267 nan 8.230 nan 0.000 0.636 39 L N 1.502 122.466 121.223 -0.431 0.000 2.309 39 L HA 0.673 5.000 4.340 -0.022 0.000 0.282 39 L C -0.806 175.704 176.870 -0.600 0.000 1.036 39 L CA -0.241 54.415 54.840 -0.306 0.000 0.806 39 L CB 1.379 43.322 42.059 -0.192 0.000 1.220 39 L HN 0.122 nan 8.230 nan 0.000 0.429 40 F N 1.092 120.959 119.950 -0.138 0.000 2.576 40 F HA 0.579 5.097 4.527 -0.015 0.000 0.313 40 F C -0.055 175.669 175.800 -0.127 0.000 1.078 40 F CA -0.823 57.044 58.000 -0.221 0.000 0.921 40 F CB 1.783 40.504 39.000 -0.464 0.000 1.232 40 F HN 0.238 nan 8.300 nan 0.000 0.459 41 R N 1.552 122.071 120.500 0.032 0.000 2.445 41 R HA 0.758 5.085 4.340 -0.022 0.000 0.308 41 R C -1.069 175.239 176.300 0.013 0.000 0.961 41 R CA -0.960 55.128 56.100 -0.019 0.000 0.862 41 R CB 2.218 32.445 30.300 -0.121 0.000 1.144 41 R HN 0.568 nan 8.270 nan 0.000 0.447 42 V N 0.003 119.944 119.914 0.046 0.000 3.019 42 V HA 0.651 4.758 4.120 -0.022 0.000 0.317 42 V C -0.806 175.330 176.094 0.070 0.000 1.094 42 V CA -0.954 61.442 62.300 0.161 0.000 1.000 42 V CB 1.564 33.532 31.823 0.242 0.000 1.060 42 V HN 0.463 nan 8.190 nan 0.000 0.443 43 F N 2.173 122.208 119.950 0.142 0.000 2.404 43 F HA 0.528 5.038 4.527 -0.029 0.000 0.345 43 F C 0.648 176.518 175.800 0.117 0.000 1.110 43 F CA -0.596 57.483 58.000 0.132 0.000 1.130 43 F CB 1.106 40.194 39.000 0.147 0.000 1.129 43 F HN 0.512 nan 8.300 nan 0.000 0.500 44 N N 3.080 121.924 118.700 0.240 0.000 2.918 44 N HA 0.040 4.767 4.740 -0.022 0.000 0.247 44 N C 0.461 176.108 175.510 0.229 0.000 1.117 44 N CA -0.271 52.894 53.050 0.191 0.000 1.005 44 N CB -0.007 38.562 38.487 0.137 0.000 1.297 44 N HN 0.503 nan 8.380 nan 0.000 0.513 45 N N -0.295 118.529 118.700 0.207 0.000 2.383 45 N HA -0.088 4.638 4.740 -0.022 0.000 0.192 45 N C 0.897 176.485 175.510 0.130 0.000 1.141 45 N CA 0.191 53.356 53.050 0.192 0.000 0.851 45 N CB -0.167 38.415 38.487 0.158 0.000 0.976 45 N HN 0.314 nan 8.380 nan 0.000 0.465 46 T N -2.791 111.819 114.554 0.094 0.000 3.088 46 T HA 0.172 4.509 4.350 -0.022 0.000 0.259 46 T C 1.599 176.303 174.700 0.006 0.000 1.122 46 T CA 0.238 62.365 62.100 0.046 0.000 1.095 46 T CB -0.019 68.867 68.868 0.030 0.000 0.930 46 T HN 0.118 nan 8.240 nan 0.000 0.508 47 R N -0.970 119.520 120.500 -0.017 0.000 2.282 47 R HA 0.278 4.604 4.340 -0.022 0.000 0.195 47 R C -0.496 175.612 176.300 -0.321 0.000 0.909 47 R CA 0.182 56.169 56.100 -0.190 0.000 1.039 47 R CB 0.398 30.516 30.300 -0.303 0.000 1.015 47 R HN 0.416 nan 8.270 nan 0.000 0.513 48 Y N -0.744 119.565 120.300 0.015 0.000 2.468 48 Y HA 0.112 4.647 4.550 -0.025 0.000 0.342 48 Y C 1.555 177.465 175.900 0.018 0.000 1.021 48 Y CA -0.743 57.351 58.100 -0.011 0.000 1.079 48 Y CB 1.853 40.284 38.460 -0.048 0.000 1.226 48 Y HN -0.069 nan 8.280 nan 0.000 0.460 49 T N -2.591 112.091 114.554 0.213 0.000 2.985 49 T HA 0.006 4.343 4.350 -0.022 0.000 0.266 49 T C 0.085 174.956 174.700 0.285 0.000 1.076 49 T CA 1.345 63.590 62.100 0.243 0.000 1.135 49 T CB -0.313 68.758 68.868 0.339 0.000 0.890 49 T HN 0.802 nan 8.240 nan 0.000 0.480 50 H N -1.213 117.930 119.070 0.123 0.000 3.005 50 H HA 0.428 4.971 4.556 -0.022 0.000 0.311 50 H C -1.827 173.508 175.328 0.011 0.000 1.366 50 H CA -1.437 54.642 56.048 0.052 0.000 1.210 50 H CB 0.229 30.010 29.762 0.032 0.000 1.894 50 H HN 0.144 nan 8.280 nan 0.000 0.520 51 I N 1.625 122.187 120.570 -0.012 0.000 2.395 51 I HA 0.102 4.259 4.170 -0.022 0.000 0.289 51 I C -0.188 175.955 176.117 0.043 0.000 1.023 51 I CA 0.090 61.345 61.300 -0.076 0.000 1.350 51 I CB 0.921 38.899 38.000 -0.036 0.000 1.409 51 I HN 0.416 nan 8.210 nan 0.000 0.507 52 D N 8.757 129.148 120.400 -0.015 0.000 2.462 52 D HA 0.307 4.933 4.640 -0.022 0.000 0.245 52 D C -1.858 174.451 176.300 0.015 0.000 1.122 52 D CA -2.191 51.847 54.000 0.064 0.000 0.864 52 D CB 2.032 42.904 40.800 0.121 0.000 1.098 52 D HN 0.112 nan 8.370 nan 0.000 0.541 53 P HA -0.095 nan 4.420 nan 0.000 0.218 53 P C 0.822 178.131 177.300 0.016 0.000 1.146 53 P CA 0.989 64.098 63.100 0.015 0.000 0.813 53 P CB 0.324 32.033 31.700 0.016 0.000 0.778 54 A N -1.808 121.024 122.820 0.021 0.000 2.218 54 A HA 0.032 4.339 4.320 -0.022 0.000 0.209 54 A C 1.009 178.605 177.584 0.019 0.000 1.168 54 A CA 0.655 52.704 52.037 0.021 0.000 0.804 54 A CB -0.440 18.574 19.000 0.024 0.000 0.834 54 A HN 0.172 nan 8.150 nan 0.000 0.482 55 K N -0.459 119.950 120.400 0.015 0.000 2.211 55 K HA 0.430 4.736 4.320 -0.022 0.000 0.237 55 K C -0.310 176.286 176.600 -0.006 0.000 1.002 55 K CA -0.619 55.674 56.287 0.009 0.000 0.885 55 K CB 1.145 33.654 32.500 0.014 0.000 1.136 55 K HN 0.260 nan 8.250 nan 0.000 0.448 56 Q N 1.539 121.338 119.800 -0.002 0.000 2.256 56 Q HA 0.129 4.455 4.340 -0.022 0.000 0.254 56 Q C -1.194 174.793 176.000 -0.022 0.000 0.916 56 Q CA -0.183 55.615 55.803 -0.008 0.000 0.932 56 Q CB 1.064 29.806 28.738 0.007 0.000 1.207 56 Q HN 0.398 nan 8.270 nan 0.000 0.426 57 Q N 3.149 122.915 119.800 -0.056 0.000 2.695 57 Q HA 0.130 4.456 4.340 -0.022 0.000 0.246 57 Q C -0.980 174.985 176.000 -0.059 0.000 0.961 57 Q CA -0.200 55.536 55.803 -0.111 0.000 0.708 57 Q CB 1.253 29.786 28.738 -0.342 0.000 1.282 57 Q HN 0.729 nan 8.270 nan 0.000 0.482 58 D N 0.766 121.186 120.400 0.033 0.000 2.183 58 D HA -0.116 4.511 4.640 -0.022 0.000 0.205 58 D C 0.370 176.705 176.300 0.057 0.000 0.962 58 D CA 0.687 54.707 54.000 0.035 0.000 0.849 58 D CB 0.394 41.219 40.800 0.042 0.000 0.978 58 D HN 0.317 nan 8.370 nan 0.000 0.488 59 E N -0.062 120.227 120.200 0.148 0.000 2.368 59 E HA 0.126 4.463 4.350 -0.022 0.000 0.188 59 E C 0.969 177.706 176.600 0.228 0.000 1.061 59 E CA -0.143 56.355 56.400 0.165 0.000 0.933 59 E CB 0.176 29.970 29.700 0.155 0.000 1.091 59 E HN 0.148 nan 8.360 nan 0.000 0.458 60 L N 0.033 121.313 121.223 0.094 0.000 2.217 60 L HA 0.033 4.360 4.340 -0.022 0.000 0.211 60 L C 0.856 177.681 176.870 -0.074 0.000 1.107 60 L CA 1.119 55.955 54.840 -0.005 0.000 0.783 60 L CB -0.031 41.936 42.059 -0.153 0.000 0.919 60 L HN 0.175 nan 8.230 nan 0.000 0.442 61 T N -4.397 110.079 114.554 -0.130 0.000 2.887 61 T HA 0.668 5.005 4.350 -0.022 0.000 0.292 61 T C -0.291 174.360 174.700 -0.083 0.000 1.087 61 T CA -0.645 61.322 62.100 -0.222 0.000 1.009 61 T CB 1.743 70.370 68.868 -0.401 0.000 1.203 61 T HN -0.043 nan 8.240 nan 0.000 0.518 62 S N 0.160 115.825 115.700 -0.057 0.000 2.548 62 S HA 0.640 5.097 4.470 -0.022 0.000 0.286 62 S C -1.355 173.256 174.600 0.018 0.000 1.098 62 S CA -0.704 57.496 58.200 0.001 0.000 0.930 62 S CB 1.356 64.576 63.200 0.034 0.000 1.070 62 S HN 0.798 nan 8.310 nan 0.000 0.480 63 L N 4.166 125.406 121.223 0.029 0.000 2.315 63 L HA 0.515 4.841 4.340 -0.022 0.000 0.283 63 L C -0.999 175.926 176.870 0.091 0.000 1.089 63 L CA 0.191 55.059 54.840 0.047 0.000 0.833 63 L CB 0.544 42.619 42.059 0.027 0.000 1.170 63 L HN 0.405 nan 8.230 nan 0.000 0.442 64 V N 5.367 125.373 119.914 0.154 0.000 2.417 64 V HA 0.487 4.593 4.120 -0.022 0.000 0.291 64 V C -0.267 175.994 176.094 0.279 0.000 1.024 64 V CA -0.651 61.776 62.300 0.211 0.000 0.861 64 V CB 1.526 33.528 31.823 0.298 0.000 0.985 64 V HN 0.739 nan 8.190 nan 0.000 0.436 65 Q N 5.914 125.844 119.800 0.216 0.000 2.290 65 Q HA 0.409 4.736 4.340 -0.022 0.000 0.269 65 Q C -2.643 173.469 176.000 0.186 0.000 1.016 65 Q CA -1.633 54.311 55.803 0.236 0.000 0.754 65 Q CB 2.659 31.481 28.738 0.140 0.000 1.247 65 Q HN 0.569 nan 8.270 nan 0.000 0.451 66 P HA -0.051 nan 4.420 nan 0.000 0.263 66 P C -0.118 177.245 177.300 0.106 0.000 1.175 66 P CA -0.002 63.177 63.100 0.131 0.000 0.761 66 P CB 0.479 32.275 31.700 0.159 0.000 0.794 67 V N 3.193 123.148 119.914 0.068 0.000 3.032 67 V HA -0.100 4.007 4.120 -0.022 0.000 0.307 67 V C 0.729 176.873 176.094 0.085 0.000 1.097 67 V CA 0.327 62.665 62.300 0.064 0.000 1.191 67 V CB -0.230 31.621 31.823 0.046 0.000 0.964 67 V HN 0.568 nan 8.190 nan 0.000 0.494 68 D N 2.083 122.531 120.400 0.081 0.000 2.382 68 D HA 0.444 5.071 4.640 -0.022 0.000 0.240 68 D C 1.189 177.557 176.300 0.113 0.000 1.146 68 D CA 1.024 55.082 54.000 0.096 0.000 0.897 68 D CB 0.511 41.355 40.800 0.073 0.000 1.197 68 D HN 0.913 nan 8.370 nan 0.000 0.432 69 G N 0.446 109.336 108.800 0.149 0.000 2.245 69 G HA2 -0.312 3.635 3.960 -0.022 0.000 0.264 69 G HA3 -0.312 3.635 3.960 -0.022 0.000 0.264 69 G C 0.249 175.329 174.900 0.299 0.000 0.985 69 G CA 0.271 45.478 45.100 0.179 0.000 0.625 69 G HN 0.542 nan 8.290 nan 0.000 0.536 70 E N 1.090 121.432 120.200 0.236 0.000 2.232 70 E HA 0.570 4.906 4.350 -0.022 0.000 0.264 70 E C -2.410 174.218 176.600 0.047 0.000 0.973 70 E CA -1.896 54.606 56.400 0.171 0.000 0.849 70 E CB 2.273 32.007 29.700 0.058 0.000 1.198 70 E HN 0.219 nan 8.360 nan 0.000 0.407 71 P HA 0.192 nan 4.420 nan 0.000 0.287 71 P C -1.252 175.864 177.300 -0.305 0.000 1.279 71 P CA -0.530 62.251 63.100 -0.532 0.000 0.867 71 P CB 0.671 31.659 31.700 -1.186 0.000 1.127 72 F N 2.356 122.055 119.950 -0.418 0.000 2.390 72 F HA 0.271 4.793 4.527 -0.008 0.000 0.361 72 F C -0.381 175.141 175.800 -0.464 0.000 1.124 72 F CA -0.446 57.253 58.000 -0.502 0.000 1.149 72 F CB 0.492 38.919 39.000 -0.954 0.000 1.160 72 F HN -0.026 nan 8.300 nan 0.000 0.501 73 V N 7.678 127.143 119.914 -0.748 0.000 2.406 73 V HA 0.211 4.318 4.120 -0.022 0.000 0.272 73 V C -0.318 175.389 176.094 -0.645 0.000 1.043 73 V CA -0.750 61.193 62.300 -0.596 0.000 0.915 73 V CB 0.989 32.487 31.823 -0.541 0.000 0.988 73 V HN 0.641 nan 8.190 nan 0.000 0.466 74 L N 5.937 126.944 121.223 -0.360 0.000 2.277 74 L HA 0.502 4.829 4.340 -0.022 0.000 0.284 74 L C 0.035 176.763 176.870 -0.237 0.000 1.028 74 L CA 0.137 54.894 54.840 -0.139 0.000 0.835 74 L CB 0.212 42.307 42.059 0.060 0.000 1.215 74 L HN 0.627 nan 8.230 nan 0.000 0.425 75 H N 4.832 123.882 119.070 -0.034 0.000 2.505 75 H HA 0.352 4.898 4.556 -0.018 0.000 0.351 75 H C -2.241 173.091 175.328 0.007 0.000 1.151 75 H CA -1.861 54.170 56.048 -0.027 0.000 1.339 75 H CB 0.882 30.617 29.762 -0.045 0.000 1.483 75 H HN 0.428 nan 8.280 nan 0.000 0.558 76 P HA -0.015 nan 4.420 nan 0.000 0.265 76 P C 0.981 178.330 177.300 0.083 0.000 1.193 76 P CA 1.126 64.272 63.100 0.077 0.000 0.765 76 P CB 0.383 32.117 31.700 0.058 0.000 0.823 77 G N 1.306 110.151 108.800 0.075 0.000 2.199 77 G HA2 -0.192 3.754 3.960 -0.022 0.000 0.254 77 G HA3 -0.192 3.754 3.960 -0.022 0.000 0.254 77 G C 0.076 175.033 174.900 0.095 0.000 0.982 77 G CA -0.289 44.852 45.100 0.068 0.000 0.632 77 G HN 0.541 nan 8.290 nan 0.000 0.529 78 E N -0.413 119.864 120.200 0.127 0.000 2.313 78 E HA 0.592 4.928 4.350 -0.022 0.000 0.272 78 E C -1.016 175.715 176.600 0.219 0.000 1.038 78 E CA -0.606 55.893 56.400 0.166 0.000 0.863 78 E CB 1.651 31.458 29.700 0.178 0.000 1.060 78 E HN 0.230 nan 8.360 nan 0.000 0.402 79 F N 2.406 122.400 119.950 0.072 0.000 2.477 79 F HA 0.352 4.864 4.527 -0.025 0.000 0.335 79 F C -0.774 175.155 175.800 0.215 0.000 1.130 79 F CA -0.840 57.201 58.000 0.067 0.000 0.948 79 F CB 1.113 40.056 39.000 -0.095 0.000 1.154 79 F HN 0.168 nan 8.300 nan 0.000 0.439 80 V N 5.916 125.615 119.914 -0.358 0.000 2.925 80 V HA 0.654 4.761 4.120 -0.022 0.000 0.311 80 V C -1.658 174.233 176.094 -0.338 0.000 1.104 80 V CA -0.989 61.214 62.300 -0.162 0.000 0.954 80 V CB 1.995 33.800 31.823 -0.031 0.000 1.022 80 V HN 0.740 nan 8.190 nan 0.000 0.427 81 L N 4.545 125.679 121.223 -0.149 0.000 2.289 81 L HA 0.906 5.232 4.340 -0.022 0.000 0.285 81 L C 0.807 177.601 176.870 -0.126 0.000 1.049 81 L CA 0.201 54.962 54.840 -0.133 0.000 0.804 81 L CB 1.212 43.239 42.059 -0.054 0.000 1.195 81 L HN 1.036 nan 8.230 nan 0.000 0.428 82 G N 1.063 109.767 108.800 -0.160 0.000 3.222 82 G HA2 0.658 4.605 3.960 -0.022 0.000 0.263 82 G HA3 0.658 4.605 3.960 -0.022 0.000 0.263 82 G C -1.545 173.230 174.900 -0.208 0.000 1.312 82 G CA -0.364 44.556 45.100 -0.299 0.000 0.934 82 G HN 0.455 nan 8.290 nan 0.000 0.577 83 S N -1.249 114.311 115.700 -0.234 0.000 2.537 83 S HA 0.601 5.057 4.470 -0.022 0.000 0.271 83 S C -0.277 174.294 174.600 -0.048 0.000 1.148 83 S CA -0.164 57.971 58.200 -0.110 0.000 0.868 83 S CB 1.234 64.342 63.200 -0.153 0.000 1.115 83 S HN 1.264 nan 8.310 nan 0.000 0.461 84 T N 2.039 116.643 114.554 0.082 0.000 2.901 84 T HA 0.253 4.590 4.350 -0.022 0.000 0.301 84 T C 1.557 176.368 174.700 0.185 0.000 1.012 84 T CA -0.411 61.784 62.100 0.158 0.000 1.135 84 T CB 0.541 69.586 68.868 0.296 0.000 0.936 84 T HN 0.669 nan 8.240 nan 0.000 0.539 85 L N 0.772 122.068 121.223 0.121 0.000 2.083 85 L HA 0.041 4.368 4.340 -0.022 0.000 0.209 85 L C 0.747 177.741 176.870 0.207 0.000 1.083 85 L CA 1.223 56.124 54.840 0.103 0.000 0.752 85 L CB -0.259 41.832 42.059 0.053 0.000 0.899 85 L HN 0.665 nan 8.230 nan 0.000 0.433 86 E N 1.105 121.394 120.200 0.149 0.000 2.404 86 E HA 0.168 4.504 4.350 -0.022 0.000 0.261 86 E C -0.459 176.073 176.600 -0.113 0.000 1.074 86 E CA 0.062 56.439 56.400 -0.038 0.000 0.917 86 E CB 0.823 30.345 29.700 -0.296 0.000 0.965 86 E HN 0.254 nan 8.360 nan 0.000 0.433 87 L N 3.504 124.498 121.223 -0.380 0.000 2.264 87 L HA 0.422 4.749 4.340 -0.022 0.000 0.289 87 L C -1.292 175.341 176.870 -0.395 0.000 1.044 87 L CA -0.525 54.003 54.840 -0.521 0.000 0.807 87 L CB 0.190 41.966 42.059 -0.471 0.000 1.192 87 L HN 0.441 nan 8.230 nan 0.000 0.425 88 F N 2.382 122.286 119.950 -0.077 0.000 2.443 88 F HA 0.444 4.957 4.527 -0.023 0.000 0.335 88 F C 0.377 176.180 175.800 0.006 0.000 1.104 88 F CA -0.393 57.615 58.000 0.014 0.000 1.013 88 F CB 2.218 41.286 39.000 0.114 0.000 1.136 88 F HN 0.285 nan 8.300 nan 0.000 0.470 89 T N 4.873 119.520 114.554 0.154 0.000 2.864 89 T HA 0.522 4.859 4.350 -0.022 0.000 0.299 89 T C -0.715 174.040 174.700 0.091 0.000 1.011 89 T CA -0.485 61.658 62.100 0.072 0.000 0.975 89 T CB 0.540 69.398 68.868 -0.017 0.000 0.962 89 T HN 0.140 nan 8.240 nan 0.000 0.448 90 L N 6.469 127.759 121.223 0.111 0.000 2.325 90 L HA 0.557 4.884 4.340 -0.022 0.000 0.279 90 L C -1.774 175.116 176.870 0.033 0.000 1.054 90 L CA -1.859 53.024 54.840 0.072 0.000 0.804 90 L CB 0.588 42.693 42.059 0.075 0.000 1.200 90 L HN 0.356 nan 8.230 nan 0.000 0.436 91 P HA 0.195 nan 4.420 nan 0.000 0.282 91 P C -0.750 176.553 177.300 0.006 0.000 1.287 91 P CA -0.439 62.663 63.100 0.004 0.000 0.792 91 P CB 0.653 32.350 31.700 -0.004 0.000 1.163 92 D N -1.572 118.831 120.400 0.005 0.000 2.336 92 D HA -0.023 4.604 4.640 -0.022 0.000 0.228 92 D C 0.536 176.838 176.300 0.004 0.000 1.120 92 D CA -0.009 53.996 54.000 0.008 0.000 0.839 92 D CB -1.027 39.781 40.800 0.013 0.000 0.932 92 D HN 0.212 nan 8.370 nan 0.000 0.509 93 N N -0.033 118.667 118.700 -0.000 0.000 2.187 93 N HA 0.129 4.855 4.740 -0.022 0.000 0.212 93 N C -0.607 174.901 175.510 -0.004 0.000 1.152 93 N CA -0.262 52.787 53.050 -0.001 0.000 0.872 93 N CB 0.492 38.977 38.487 -0.003 0.000 1.025 93 N HN 0.061 nan 8.380 nan 0.000 0.514 94 L N 0.666 121.882 121.223 -0.012 0.000 2.401 94 L HA 0.831 5.158 4.340 -0.022 0.000 0.266 94 L C -0.630 176.205 176.870 -0.059 0.000 0.991 94 L CA -1.196 53.628 54.840 -0.027 0.000 0.818 94 L CB 1.925 43.968 42.059 -0.027 0.000 1.321 94 L HN 0.193 nan 8.230 nan 0.000 0.413 95 A N 1.054 123.822 122.820 -0.086 0.000 2.384 95 A HA 0.961 5.268 4.320 -0.022 0.000 0.312 95 A C -0.304 177.131 177.584 -0.248 0.000 1.113 95 A CA -0.154 51.758 52.037 -0.209 0.000 0.779 95 A CB 1.607 20.498 19.000 -0.182 0.000 1.307 95 A HN 0.744 nan 8.150 nan 0.000 0.436 96 G N 0.278 108.826 108.800 -0.420 0.000 2.448 96 G HA2 0.617 4.563 3.960 -0.022 0.000 0.324 96 G HA3 0.617 4.563 3.960 -0.022 0.000 0.324 96 G C -0.837 173.847 174.900 -0.360 0.000 1.203 96 G CA -0.631 44.251 45.100 -0.364 0.000 0.954 96 G HN 0.621 nan 8.290 nan 0.000 0.480 97 R N 1.376 121.740 120.500 -0.226 0.000 2.532 97 R HA 0.308 4.635 4.340 -0.022 0.000 0.297 97 R C -0.613 175.547 176.300 -0.234 0.000 0.984 97 R CA -0.730 55.272 56.100 -0.163 0.000 0.884 97 R CB 2.284 32.561 30.300 -0.039 0.000 1.182 97 R HN 0.390 nan 8.270 nan 0.000 0.442 98 L N 3.011 124.034 121.223 -0.333 0.000 2.397 98 L HA 0.256 4.583 4.340 -0.022 0.000 0.271 98 L C 0.478 177.038 176.870 -0.517 0.000 1.148 98 L CA 0.217 54.778 54.840 -0.465 0.000 0.825 98 L CB 0.534 42.194 42.059 -0.664 0.000 1.117 98 L HN 0.380 nan 8.230 nan 0.000 0.456 99 E N 1.314 121.340 120.200 -0.290 0.000 2.367 99 E HA 0.386 4.723 4.350 -0.022 0.000 0.273 99 E C -0.391 176.290 176.600 0.135 0.000 0.903 99 E CA -0.681 55.686 56.400 -0.054 0.000 0.764 99 E CB 2.063 31.762 29.700 -0.002 0.000 1.252 99 E HN 0.650 nan 8.360 nan 0.000 0.446 100 G N 1.066 110.032 108.800 0.277 0.000 2.569 100 G HA2 0.168 4.115 3.960 -0.022 0.000 0.249 100 G HA3 0.168 4.115 3.960 -0.022 0.000 0.249 100 G C -0.115 174.847 174.900 0.103 0.000 1.216 100 G CA -0.325 44.893 45.100 0.196 0.000 0.845 100 G HN 0.173 nan 8.290 nan 0.000 0.568 101 K N 1.126 121.577 120.400 0.084 0.000 2.249 101 K HA 0.163 4.470 4.320 -0.022 0.000 0.280 101 K C 1.361 177.992 176.600 0.052 0.000 1.033 101 K CA -0.293 56.031 56.287 0.062 0.000 0.946 101 K CB 1.392 33.928 32.500 0.060 0.000 1.005 101 K HN 0.410 nan 8.250 nan 0.000 0.469 102 S N 1.089 116.815 115.700 0.043 0.000 2.392 102 S HA -0.200 4.257 4.470 -0.022 0.000 0.232 102 S C 1.949 176.570 174.600 0.035 0.000 1.041 102 S CA 2.177 60.399 58.200 0.036 0.000 1.026 102 S CB -0.101 63.117 63.200 0.031 0.000 0.845 102 S HN 0.822 nan 8.310 nan 0.000 0.465 103 S N 1.070 116.793 115.700 0.037 0.000 2.387 103 S HA 0.078 4.534 4.470 -0.022 0.000 0.226 103 S C 1.760 176.384 174.600 0.040 0.000 1.026 103 S CA 0.774 58.996 58.200 0.037 0.000 0.972 103 S CB -0.498 62.725 63.200 0.038 0.000 0.814 103 S HN 0.489 nan 8.310 nan 0.000 0.477 104 L N 1.174 122.424 121.223 0.046 0.000 2.270 104 L HA 0.273 4.600 4.340 -0.022 0.000 0.210 104 L C 2.892 179.783 176.870 0.036 0.000 1.104 104 L CA 0.654 55.522 54.840 0.046 0.000 0.804 104 L CB -0.905 41.187 42.059 0.056 0.000 0.937 104 L HN 0.494 nan 8.230 nan 0.000 0.450 105 G N 0.329 109.149 108.800 0.035 0.000 2.432 105 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.219 105 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.219 105 G C 1.715 176.628 174.900 0.022 0.000 1.135 105 G CA 0.310 45.426 45.100 0.026 0.000 0.767 105 G HN 0.295 nan 8.290 nan 0.000 0.550 106 R N -0.451 120.064 120.500 0.024 0.000 2.313 106 R HA 0.296 4.623 4.340 -0.022 0.000 0.199 106 R C 1.568 177.880 176.300 0.021 0.000 0.958 106 R CA 0.040 56.153 56.100 0.021 0.000 1.047 106 R CB -0.005 30.308 30.300 0.021 0.000 0.955 106 R HN 0.330 nan 8.270 nan 0.000 0.481 107 L N -1.088 120.148 121.223 0.023 0.000 2.640 107 L HA 0.304 4.630 4.340 -0.022 0.000 0.230 107 L C 0.878 177.758 176.870 0.017 0.000 1.123 107 L CA 0.190 55.044 54.840 0.022 0.000 0.900 107 L CB 0.665 42.741 42.059 0.029 0.000 1.146 107 L HN 0.377 nan 8.230 nan 0.000 0.484 108 G N 1.251 110.060 108.800 0.014 0.000 2.131 108 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.223 108 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.223 108 G C -0.262 174.642 174.900 0.008 0.000 0.990 108 G CA -0.176 44.930 45.100 0.010 0.000 0.671 108 G HN 0.173 nan 8.290 nan 0.000 0.521 109 L N 1.541 122.769 121.223 0.009 0.000 2.265 109 L HA 0.719 5.045 4.340 -0.022 0.000 0.288 109 L C 0.299 177.160 176.870 -0.014 0.000 1.058 109 L CA -0.654 54.190 54.840 0.006 0.000 0.809 109 L CB 0.642 42.713 42.059 0.020 0.000 1.179 109 L HN 0.133 nan 8.230 nan 0.000 0.429 110 L N 4.857 126.064 121.223 -0.027 0.000 2.317 110 L HA 0.459 4.785 4.340 -0.022 0.000 0.281 110 L C 0.778 177.597 176.870 -0.086 0.000 1.024 110 L CA -0.365 54.424 54.840 -0.085 0.000 0.810 110 L CB 1.635 43.653 42.059 -0.069 0.000 1.240 110 L HN 0.757 nan 8.230 nan 0.000 0.427 111 T N -3.522 110.936 114.554 -0.160 0.000 2.975 111 T HA 0.103 4.440 4.350 -0.022 0.000 0.257 111 T C 0.553 175.283 174.700 0.050 0.000 1.003 111 T CA 0.024 62.116 62.100 -0.014 0.000 0.932 111 T CB -0.024 68.926 68.868 0.137 0.000 1.087 111 T HN 0.762 nan 8.240 nan 0.000 0.512 112 H N -0.403 118.686 119.070 0.032 0.000 3.225 112 H HA 0.501 5.044 4.556 -0.022 0.000 0.205 112 H C 0.031 175.397 175.328 0.063 0.000 1.314 112 H CA -0.402 55.668 56.048 0.038 0.000 1.336 112 H CB -0.319 29.450 29.762 0.011 0.000 2.276 112 H HN -0.012 nan 8.280 nan 0.000 0.535 113 S N 1.859 117.588 115.700 0.049 0.000 2.521 113 S HA -0.302 4.155 4.470 -0.022 0.000 0.246 113 S C 1.772 176.417 174.600 0.076 0.000 1.059 113 S CA 4.073 62.303 58.200 0.051 0.000 1.302 113 S CB -0.366 62.902 63.200 0.113 0.000 1.216 113 S HN 1.007 nan 8.310 nan 0.000 0.421 114 T N -2.262 112.343 114.554 0.086 0.000 13.111 114 T HA -0.163 4.173 4.350 -0.022 0.000 0.409 114 T C -0.080 174.687 174.700 0.112 0.000 1.518 114 T CA 0.870 63.033 62.100 0.105 0.000 2.479 114 T CB -1.788 67.183 68.868 0.171 0.000 2.698 114 T HN 2.040 nan 8.240 nan 0.000 0.544 115 A N 0.602 123.504 122.820 0.138 0.000 2.294 115 A HA 0.709 5.016 4.320 -0.022 0.000 0.309 115 A C 0.314 177.969 177.584 0.119 0.000 1.002 115 A CA 0.334 52.444 52.037 0.121 0.000 1.043 115 A CB 0.407 19.472 19.000 0.107 0.000 1.358 115 A HN 1.931 nan 8.150 nan 0.000 0.361 116 G N 0.490 109.353 108.800 0.105 0.000 3.979 116 G HA2 0.456 4.402 3.960 -0.022 0.000 0.287 116 G HA3 0.456 4.402 3.960 -0.022 0.000 0.287 116 G C -0.396 174.485 174.900 -0.031 0.000 1.011 116 G CA -0.062 45.033 45.100 -0.009 0.000 0.818 116 G HN 0.822 nan 8.290 nan 0.000 0.470 117 F N 2.248 122.126 119.950 -0.121 0.000 2.404 117 F HA 0.648 5.161 4.527 -0.023 0.000 0.354 117 F C -0.812 174.880 175.800 -0.180 0.000 1.122 117 F CA -1.789 56.131 58.000 -0.133 0.000 1.080 117 F CB 1.067 40.022 39.000 -0.076 0.000 1.131 117 F HN -0.203 nan 8.300 nan 0.000 0.471 118 I N 5.642 125.665 120.570 -0.911 0.000 2.355 118 I HA 0.206 4.362 4.170 -0.022 0.000 0.288 118 I C -0.241 175.385 176.117 -0.818 0.000 0.999 118 I CA -0.959 59.860 61.300 -0.803 0.000 1.163 118 I CB 0.642 38.169 38.000 -0.789 0.000 1.316 118 I HN 0.469 nan 8.210 nan 0.000 0.454 119 D N 8.497 128.630 120.400 -0.445 0.000 2.423 119 D HA 0.123 4.750 4.640 -0.022 0.000 0.238 119 D C -2.094 174.146 176.300 -0.101 0.000 1.142 119 D CA -0.849 53.033 54.000 -0.197 0.000 0.884 119 D CB 0.396 41.217 40.800 0.035 0.000 1.199 119 D HN 0.270 nan 8.370 nan 0.000 0.438 120 P HA 0.065 nan 4.420 nan 0.000 0.265 120 P C 0.825 178.150 177.300 0.042 0.000 1.193 120 P CA 0.261 63.356 63.100 -0.007 0.000 0.765 120 P CB 0.703 32.406 31.700 0.006 0.000 0.823 121 G N 2.325 111.156 108.800 0.052 0.000 2.194 121 G HA2 -0.276 3.671 3.960 -0.022 0.000 0.236 121 G HA3 -0.276 3.671 3.960 -0.022 0.000 0.236 121 G C -0.015 174.926 174.900 0.068 0.000 0.987 121 G CA -0.264 44.866 45.100 0.049 0.000 0.635 121 G HN 0.551 nan 8.290 nan 0.000 0.520 122 F N 2.251 122.174 119.950 -0.044 0.000 2.602 122 F HA 0.504 5.017 4.527 -0.023 0.000 0.367 122 F C 0.561 176.348 175.800 -0.021 0.000 1.126 122 F CA 1.065 59.041 58.000 -0.041 0.000 1.321 122 F CB 1.091 40.045 39.000 -0.078 0.000 1.094 122 F HN 0.204 nan 8.300 nan 0.000 0.594 123 S N 3.691 118.881 115.700 -0.850 0.000 2.668 123 S HA 0.740 5.196 4.470 -0.022 0.000 0.277 123 S C -0.483 173.604 174.600 -0.855 0.000 1.170 123 S CA 0.185 58.028 58.200 -0.597 0.000 0.994 123 S CB 0.656 63.688 63.200 -0.280 0.000 1.051 123 S HN 1.471 nan 8.310 nan 0.000 0.484 124 G N 3.190 111.678 108.800 -0.520 0.000 2.356 124 G HA2 0.191 4.138 3.960 -0.022 0.000 0.288 124 G HA3 0.191 4.138 3.960 -0.022 0.000 0.288 124 G C -1.912 173.021 174.900 0.054 0.000 1.302 124 G CA -0.942 43.987 45.100 -0.285 0.000 0.887 124 G HN 0.703 nan 8.290 nan 0.000 0.521 125 H N -0.179 118.998 119.070 0.179 0.000 2.610 125 H HA 0.383 4.927 4.556 -0.021 0.000 0.336 125 H C 0.385 175.907 175.328 0.324 0.000 1.087 125 H CA 0.195 56.388 56.048 0.242 0.000 1.405 125 H CB 1.390 31.216 29.762 0.107 0.000 1.460 125 H HN 0.289 nan 8.280 nan 0.000 0.538 126 I N 2.718 123.518 120.570 0.383 0.000 2.471 126 I HA -0.046 4.110 4.170 -0.022 0.000 0.286 126 I C 0.791 176.967 176.117 0.098 0.000 1.079 126 I CA 0.030 61.419 61.300 0.149 0.000 1.398 126 I CB 0.727 38.681 38.000 -0.077 0.000 1.403 126 I HN 0.448 nan 8.210 nan 0.000 0.530 127 T N 7.885 122.478 114.554 0.066 0.000 2.870 127 T HA 0.340 4.676 4.350 -0.022 0.000 0.300 127 T C -0.040 174.670 174.700 0.017 0.000 0.989 127 T CA -0.129 61.997 62.100 0.043 0.000 1.139 127 T CB 0.188 69.093 68.868 0.062 0.000 0.920 127 T HN 0.267 nan 8.240 nan 0.000 0.537 128 L N 3.541 124.762 121.223 -0.003 0.000 2.322 128 L HA 0.472 4.799 4.340 -0.022 0.000 0.281 128 L C 0.140 176.991 176.870 -0.031 0.000 1.014 128 L CA -0.857 53.985 54.840 0.004 0.000 0.815 128 L CB 1.572 43.627 42.059 -0.007 0.000 1.247 128 L HN 0.529 nan 8.230 nan 0.000 0.421 129 E N 3.982 124.182 120.200 -0.001 0.000 2.046 129 E HA 0.418 4.755 4.350 -0.022 0.000 0.279 129 E C -1.029 175.485 176.600 -0.144 0.000 0.989 129 E CA -0.066 56.277 56.400 -0.095 0.000 0.798 129 E CB 0.953 30.737 29.700 0.139 0.000 1.086 129 E HN 0.363 nan 8.360 nan 0.000 0.399 130 L N 2.723 123.781 121.223 -0.275 0.000 2.276 130 L HA 0.498 4.825 4.340 -0.022 0.000 0.286 130 L C -0.238 176.571 176.870 -0.102 0.000 1.061 130 L CA -0.393 54.362 54.840 -0.141 0.000 0.807 130 L CB 0.991 42.992 42.059 -0.097 0.000 1.177 130 L HN 0.452 nan 8.230 nan 0.000 0.429 131 S N 1.888 117.586 115.700 -0.003 0.000 2.569 131 S HA 0.489 4.946 4.470 -0.022 0.000 0.280 131 S C -1.050 173.573 174.600 0.039 0.000 1.111 131 S CA -0.951 57.286 58.200 0.062 0.000 0.887 131 S CB 2.098 65.367 63.200 0.115 0.000 1.095 131 S HN 0.576 nan 8.310 nan 0.000 0.476 132 N N 1.213 119.942 118.700 0.049 0.000 2.524 132 N HA 0.311 5.038 4.740 -0.022 0.000 0.261 132 N C -0.054 175.475 175.510 0.033 0.000 0.998 132 N CA -0.853 52.215 53.050 0.031 0.000 0.915 132 N CB 1.356 39.857 38.487 0.024 0.000 1.187 132 N HN 0.543 nan 8.380 nan 0.000 0.507 133 V N 1.050 120.977 119.914 0.023 0.000 3.542 133 V HA 0.589 4.695 4.120 -0.022 0.000 0.296 133 V C 1.035 177.139 176.094 0.016 0.000 1.364 133 V CA -0.042 62.270 62.300 0.020 0.000 1.118 133 V CB -0.743 31.088 31.823 0.014 0.000 0.972 133 V HN 0.579 nan 8.190 nan 0.000 0.430 134 A N 2.692 125.522 122.820 0.016 0.000 2.251 134 A HA 0.451 4.757 4.320 -0.022 0.000 0.278 134 A C 1.054 178.648 177.584 0.016 0.000 1.206 134 A CA 0.186 52.232 52.037 0.014 0.000 0.822 134 A CB -0.023 18.983 19.000 0.011 0.000 1.187 134 A HN 0.649 nan 8.150 nan 0.000 0.504 135 N N -0.868 117.841 118.700 0.015 0.000 2.389 135 N HA 0.339 5.066 4.740 -0.022 0.000 0.260 135 N C -1.166 174.356 175.510 0.019 0.000 1.191 135 N CA 0.017 53.078 53.050 0.018 0.000 0.885 135 N CB -0.147 38.349 38.487 0.015 0.000 1.162 135 N HN 0.317 nan 8.380 nan 0.000 0.512 136 L N -0.356 120.876 121.223 0.015 0.000 2.376 136 L HA 0.605 4.932 4.340 -0.022 0.000 0.258 136 L C -2.524 174.343 176.870 -0.004 0.000 1.013 136 L CA -1.883 52.965 54.840 0.012 0.000 0.822 136 L CB 2.319 44.381 42.059 0.004 0.000 1.388 136 L HN -0.146 nan 8.230 nan 0.000 0.413 137 P HA 0.275 nan 4.420 nan 0.000 0.269 137 P C -1.077 176.141 177.300 -0.136 0.000 1.209 137 P CA 0.146 63.162 63.100 -0.141 0.000 0.776 137 P CB 0.451 32.017 31.700 -0.224 0.000 0.876 138 I N 1.295 121.765 120.570 -0.166 0.000 2.406 138 I HA 0.249 4.405 4.170 -0.022 0.000 0.290 138 I C 0.369 176.378 176.117 -0.181 0.000 0.999 138 I CA -0.520 60.710 61.300 -0.117 0.000 1.124 138 I CB 1.835 39.802 38.000 -0.056 0.000 1.289 138 I HN 0.259 nan 8.210 nan 0.000 0.441 139 T N 5.445 119.882 114.554 -0.195 0.000 2.729 139 T HA 0.557 4.894 4.350 -0.022 0.000 0.296 139 T C -0.352 174.103 174.700 -0.410 0.000 0.928 139 T CA -0.603 61.281 62.100 -0.360 0.000 1.045 139 T CB 0.273 68.863 68.868 -0.463 0.000 0.902 139 T HN 0.306 nan 8.240 nan 0.000 0.500 140 L N 3.950 124.960 121.223 -0.356 0.000 2.275 140 L HA 0.466 4.792 4.340 -0.022 0.000 0.288 140 L C -0.636 176.075 176.870 -0.265 0.000 1.046 140 L CA -0.997 53.736 54.840 -0.178 0.000 0.805 140 L CB 0.877 42.949 42.059 0.021 0.000 1.193 140 L HN 0.729 nan 8.230 nan 0.000 0.426 141 W N 4.771 126.133 121.300 0.104 0.000 2.291 141 W HA 0.385 5.037 4.660 -0.013 0.000 0.312 141 W C -2.036 174.553 176.519 0.117 0.000 1.061 141 W CA -2.066 55.338 57.345 0.099 0.000 1.296 141 W CB 0.538 30.036 29.460 0.063 0.000 1.223 141 W HN 0.233 nan 8.180 nan 0.000 0.421 142 P HA -0.011 nan 4.420 nan 0.000 0.261 142 P C 1.005 178.422 177.300 0.196 0.000 1.173 142 P CA 1.889 65.131 63.100 0.236 0.000 0.760 142 P CB 0.589 32.416 31.700 0.212 0.000 0.783 143 G N 1.989 110.868 108.800 0.131 0.000 2.232 143 G HA2 -0.237 3.710 3.960 -0.022 0.000 0.226 143 G HA3 -0.237 3.710 3.960 -0.022 0.000 0.226 143 G C 0.233 175.191 174.900 0.098 0.000 0.996 143 G CA 0.205 45.363 45.100 0.096 0.000 0.626 143 G HN 0.677 nan 8.290 nan 0.000 0.509 144 M N 0.578 120.263 119.600 0.142 0.000 2.240 144 M HA 0.629 5.096 4.480 -0.022 0.000 0.333 144 M C 0.258 176.620 176.300 0.103 0.000 1.110 144 M CA -0.042 55.337 55.300 0.132 0.000 1.173 144 M CB 0.405 33.127 32.600 0.203 0.000 1.458 144 M HN 0.014 nan 8.290 nan 0.000 0.458 145 K N 1.777 122.228 120.400 0.085 0.000 2.447 145 K HA 0.101 4.408 4.320 -0.022 0.000 0.281 145 K C 0.152 176.805 176.600 0.088 0.000 1.031 145 K CA 0.004 56.338 56.287 0.078 0.000 1.019 145 K CB 0.585 33.123 32.500 0.062 0.000 0.918 145 K HN 0.667 nan 8.250 nan 0.000 0.476 146 I N 1.227 121.850 120.570 0.087 0.000 4.323 146 I HA 0.238 4.395 4.170 -0.022 0.000 0.328 146 I C 0.444 176.615 176.117 0.089 0.000 1.310 146 I CA 0.382 61.735 61.300 0.089 0.000 1.186 146 I CB 1.009 39.061 38.000 0.086 0.000 1.130 146 I HN 0.734 nan 8.210 nan 0.000 0.411 147 G N 0.367 109.217 108.800 0.083 0.000 2.348 147 G HA2 0.442 4.388 3.960 -0.022 0.000 0.296 147 G HA3 0.442 4.388 3.960 -0.022 0.000 0.296 147 G C -1.896 173.039 174.900 0.057 0.000 1.258 147 G CA -0.324 44.824 45.100 0.080 0.000 0.868 147 G HN 0.268 nan 8.290 nan 0.000 0.488 148 Q N -1.314 118.502 119.800 0.027 0.000 2.416 148 Q HA 0.773 5.100 4.340 -0.022 0.000 0.281 148 Q C -1.974 173.994 176.000 -0.053 0.000 1.067 148 Q CA -1.025 54.785 55.803 0.011 0.000 0.809 148 Q CB 2.862 31.613 28.738 0.022 0.000 1.418 148 Q HN 0.746 nan 8.270 nan 0.000 0.411 149 L N 1.249 122.441 121.223 -0.051 0.000 2.325 149 L HA 0.577 4.904 4.340 -0.022 0.000 0.281 149 L C -1.447 175.372 176.870 -0.085 0.000 1.004 149 L CA -0.373 54.386 54.840 -0.135 0.000 0.823 149 L CB 1.716 43.631 42.059 -0.241 0.000 1.236 149 L HN 0.975 nan 8.230 nan 0.000 0.415 150 C N 5.525 124.764 119.300 -0.102 0.000 2.370 150 C HA 0.682 5.129 4.460 -0.022 0.000 0.354 150 C C 0.081 175.022 174.990 -0.081 0.000 1.218 150 C CA -0.930 58.051 59.018 -0.063 0.000 2.154 150 C CB 1.026 28.739 27.740 -0.045 0.000 2.391 150 C HN 0.664 nan 8.230 nan 0.000 0.540 151 M N 3.659 123.229 119.600 -0.049 0.000 2.205 151 M HA 0.453 4.919 4.480 -0.022 0.000 0.344 151 M C -0.891 175.391 176.300 -0.030 0.000 1.085 151 M CA -0.661 54.608 55.300 -0.052 0.000 1.001 151 M CB 0.997 33.576 32.600 -0.035 0.000 1.626 151 M HN 0.297 nan 8.290 nan 0.000 0.442 152 L N 3.638 124.843 121.223 -0.030 0.000 2.282 152 L HA 0.486 4.813 4.340 -0.022 0.000 0.288 152 L C 0.660 177.530 176.870 0.000 0.000 1.033 152 L CA -0.171 54.669 54.840 -0.001 0.000 0.807 152 L CB 0.674 42.751 42.059 0.030 0.000 1.209 152 L HN 0.544 nan 8.230 nan 0.000 0.423 153 R N 2.749 123.252 120.500 0.005 0.000 2.543 153 R HA 0.439 4.766 4.340 -0.022 0.000 0.277 153 R C -0.666 175.642 176.300 0.014 0.000 1.074 153 R CA -0.476 55.627 56.100 0.005 0.000 1.076 153 R CB 0.619 30.921 30.300 0.003 0.000 0.993 153 R HN 0.511 nan 8.270 nan 0.000 0.459 154 L N 1.460 122.691 121.223 0.013 0.000 2.379 154 L HA 0.171 4.497 4.340 -0.022 0.000 0.269 154 L C 2.037 178.913 176.870 0.010 0.000 1.084 154 L CA -0.392 54.459 54.840 0.018 0.000 0.802 154 L CB 1.363 43.433 42.059 0.019 0.000 1.175 154 L HN 0.782 nan 8.230 nan 0.000 0.448 155 T N -2.607 111.953 114.554 0.010 0.000 2.897 155 T HA -0.071 4.266 4.350 -0.022 0.000 0.271 155 T C 0.616 175.317 174.700 0.001 0.000 1.084 155 T CA 0.868 62.971 62.100 0.004 0.000 1.123 155 T CB -0.207 68.663 68.868 0.003 0.000 0.865 155 T HN 0.703 nan 8.240 nan 0.000 0.496 156 S N -0.368 115.332 115.700 0.000 0.000 2.565 156 S HA 0.561 5.018 4.470 -0.022 0.000 0.274 156 S C -3.507 171.090 174.600 -0.005 0.000 1.144 156 S CA -1.595 56.602 58.200 -0.004 0.000 0.849 156 S CB 1.001 64.196 63.200 -0.008 0.000 1.103 156 S HN 0.043 nan 8.310 nan 0.000 0.455 157 P HA 0.259 nan 4.420 nan 0.000 0.267 157 P C -0.246 177.046 177.300 -0.012 0.000 1.200 157 P CA -0.044 63.053 63.100 -0.006 0.000 0.772 157 P CB 0.404 32.101 31.700 -0.006 0.000 0.855 158 S N 0.605 116.300 115.700 -0.007 0.000 2.580 158 S HA 0.056 4.512 4.470 -0.022 0.000 0.274 158 S C 1.211 175.791 174.600 -0.033 0.000 1.329 158 S CA -0.242 57.949 58.200 -0.015 0.000 1.036 158 S CB 0.518 63.725 63.200 0.011 0.000 0.919 158 S HN 0.416 nan 8.310 nan 0.000 0.515 159 E N 2.010 122.153 120.200 -0.096 0.000 2.057 159 E HA 0.069 4.406 4.350 -0.022 0.000 0.190 159 E C 0.001 176.569 176.600 -0.054 0.000 0.969 159 E CA 1.155 57.459 56.400 -0.160 0.000 0.812 159 E CB 0.072 29.543 29.700 -0.382 0.000 0.777 159 E HN 0.845 nan 8.360 nan 0.000 0.455 160 H N 1.140 120.221 119.070 0.019 0.000 2.432 160 H HA 0.238 4.780 4.556 -0.022 0.000 0.226 160 H C -1.791 173.551 175.328 0.024 0.000 1.634 160 H CA -2.000 54.059 56.048 0.019 0.000 1.253 160 H CB 0.087 29.861 29.762 0.020 0.000 1.584 160 H HN 0.229 nan 8.280 nan 0.000 0.545 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.149 63.100 0.082 0.000 0.800 161 P CB 0.000 31.733 31.700 0.054 0.000 0.726