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 3oeb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNMVSNPGF EDGLDSWQDW QQDMSAVPEA AHNGALGLKI GGGKAAGGGQ DATA SEQUENCE DIPLKPNTTY ILGAWAKFDS KPAGTFDVVV QYHLKDANNT YVQHILNFNE DATA SEQUENCE TDWTYKQLLF TTPDVFGSTP ELALWKGDTS KANLYVDDVY LVEV 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 V N 2.252 122.201 119.914 0.059 0.000 2.487 2 V HA 0.461 4.576 4.120 -0.008 0.000 0.298 2 V C -0.408 175.751 176.094 0.107 0.000 1.028 2 V CA -0.786 61.556 62.300 0.071 0.000 0.860 2 V CB 2.065 33.921 31.823 0.055 0.000 0.991 2 V HN 0.809 nan 8.190 nan 0.000 0.427 3 N N 4.797 123.566 118.700 0.115 0.000 2.422 3 N HA 0.251 4.987 4.740 -0.008 0.000 0.264 3 N C 0.779 176.339 175.510 0.083 0.000 1.063 3 N CA -0.411 52.721 53.050 0.138 0.000 0.959 3 N CB 1.359 39.932 38.487 0.143 0.000 1.087 3 N HN 0.543 nan 8.380 nan 0.000 0.483 4 M N 1.971 121.627 119.600 0.094 0.000 2.476 4 M HA 0.042 4.518 4.480 -0.008 0.000 0.262 4 M C 0.113 176.402 176.300 -0.018 0.000 1.079 4 M CA 0.405 55.731 55.300 0.043 0.000 1.104 4 M CB -0.293 32.338 32.600 0.051 0.000 1.409 4 M HN 0.192 nan 8.290 nan 0.000 0.467 5 V N 1.482 121.390 119.914 -0.011 0.000 2.508 5 V HA 0.070 4.185 4.120 -0.008 0.000 0.281 5 V C 0.628 176.634 176.094 -0.147 0.000 1.041 5 V CA -0.375 61.872 62.300 -0.089 0.000 1.016 5 V CB 0.739 32.560 31.823 -0.004 0.000 0.984 5 V HN 0.207 nan 8.190 nan 0.000 0.478 6 S N 4.424 119.960 115.700 -0.274 0.000 2.548 6 S HA 0.191 4.656 4.470 -0.008 0.000 0.277 6 S C 0.852 175.274 174.600 -0.297 0.000 1.315 6 S CA -0.249 57.790 58.200 -0.268 0.000 1.050 6 S CB 0.053 63.070 63.200 -0.305 0.000 0.918 6 S HN 0.978 nan 8.310 nan 0.000 0.497 7 N N 2.119 120.730 118.700 -0.147 0.000 2.705 7 N HA -0.111 4.624 4.740 -0.008 0.000 0.255 7 N C -1.782 173.690 175.510 -0.065 0.000 1.008 7 N CA 0.483 53.497 53.050 -0.061 0.000 0.742 7 N CB -0.315 38.183 38.487 0.018 0.000 0.906 7 N HN 0.369 nan 8.380 nan 0.000 0.541 8 P HA 0.067 nan 4.420 nan 0.000 0.229 8 P C 1.046 178.173 177.300 -0.288 0.000 1.160 8 P CA 1.407 64.429 63.100 -0.130 0.000 0.777 8 P CB -0.029 31.596 31.700 -0.126 0.000 0.814 9 G N -1.712 106.948 108.800 -0.233 0.000 3.324 9 G HA2 0.167 4.122 3.960 -0.008 0.000 0.251 9 G HA3 0.167 4.122 3.960 -0.008 0.000 0.251 9 G C 0.036 174.957 174.900 0.035 0.000 1.072 9 G CA -0.421 44.625 45.100 -0.091 0.000 0.787 9 G HN -0.070 nan 8.290 nan 0.000 0.537 10 F N 0.101 120.091 119.950 0.065 0.000 3.069 10 F HA -0.218 4.303 4.527 -0.011 0.000 0.285 10 F C 1.545 177.354 175.800 0.015 0.000 0.827 10 F CA 0.788 58.806 58.000 0.030 0.000 1.108 10 F CB -1.456 37.489 39.000 -0.091 0.000 1.252 10 F HN 0.209 nan 8.300 nan 0.000 0.483 11 E N 0.161 120.419 120.200 0.097 0.000 2.274 11 E HA -0.101 4.244 4.350 -0.008 0.000 0.194 11 E C 1.279 177.914 176.600 0.057 0.000 0.996 11 E CA 1.126 57.561 56.400 0.058 0.000 0.840 11 E CB -0.123 29.589 29.700 0.020 0.000 0.772 11 E HN 0.510 nan 8.360 nan 0.000 0.491 12 D N 0.334 120.777 120.400 0.072 0.000 2.370 12 D HA 0.165 4.800 4.640 -0.008 0.000 0.230 12 D C 1.114 177.478 176.300 0.106 0.000 1.143 12 D CA 0.571 54.613 54.000 0.070 0.000 0.834 12 D CB 0.429 41.261 40.800 0.054 0.000 0.944 12 D HN 0.128 nan 8.370 nan 0.000 0.504 13 G N 1.271 110.149 108.800 0.130 0.000 2.531 13 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.274 13 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.274 13 G C 0.583 175.627 174.900 0.239 0.000 1.159 13 G CA -0.086 45.098 45.100 0.140 0.000 0.969 13 G HN 0.340 nan 8.290 nan 0.000 0.554 14 L N 1.635 122.979 121.223 0.202 0.000 2.628 14 L HA 0.251 4.586 4.340 -0.008 0.000 0.229 14 L C 0.216 177.282 176.870 0.325 0.000 1.137 14 L CA -0.377 54.635 54.840 0.287 0.000 0.909 14 L CB -0.246 41.909 42.059 0.161 0.000 1.137 14 L HN 0.317 nan 8.230 nan 0.000 0.470 15 D N 0.454 120.992 120.400 0.229 0.000 2.533 15 D HA -0.008 4.627 4.640 -0.008 0.000 0.236 15 D C 1.110 177.464 176.300 0.090 0.000 1.137 15 D CA 0.648 54.727 54.000 0.133 0.000 0.867 15 D CB 0.819 41.665 40.800 0.076 0.000 1.170 15 D HN 0.045 nan 8.370 nan 0.000 0.474 16 S N -0.638 115.053 115.700 -0.016 0.000 2.857 16 S HA -0.239 4.226 4.470 -0.008 0.000 0.268 16 S C -0.118 174.292 174.600 -0.317 0.000 1.297 16 S CA 0.851 58.932 58.200 -0.197 0.000 1.280 16 S CB -1.500 61.503 63.200 -0.328 0.000 1.562 16 S HN 0.543 nan 8.310 nan 0.000 0.661 17 W N 2.518 123.823 121.300 0.009 0.000 2.429 17 W HA 0.580 5.233 4.660 -0.012 0.000 0.314 17 W C 0.316 176.811 176.519 -0.041 0.000 1.062 17 W CA -0.718 56.626 57.345 -0.003 0.000 1.211 17 W CB 0.588 30.090 29.460 0.071 0.000 1.305 17 W HN 0.103 nan 8.180 nan 0.000 0.476 18 Q N 2.075 121.947 119.800 0.120 0.000 2.314 18 Q HA 0.096 4.431 4.340 -0.008 0.000 0.258 18 Q C -0.576 175.299 176.000 -0.209 0.000 0.954 18 Q CA -0.186 55.620 55.803 0.005 0.000 0.890 18 Q CB 1.071 29.870 28.738 0.103 0.000 1.210 18 Q HN 0.225 nan 8.270 nan 0.000 0.410 19 D N 1.801 122.157 120.400 -0.073 0.000 2.460 19 D HA 0.091 4.726 4.640 -0.008 0.000 0.232 19 D C -0.355 176.006 176.300 0.102 0.000 1.079 19 D CA -0.431 53.532 54.000 -0.062 0.000 0.864 19 D CB 0.441 41.254 40.800 0.021 0.000 1.048 19 D HN 0.589 nan 8.370 nan 0.000 0.523 20 W N 2.130 123.527 121.300 0.162 0.000 2.576 20 W HA 0.038 4.692 4.660 -0.011 0.000 0.270 20 W C 0.946 177.550 176.519 0.142 0.000 1.255 20 W CA 0.150 57.588 57.345 0.156 0.000 1.314 20 W CB -0.205 29.372 29.460 0.196 0.000 1.101 20 W HN 0.481 nan 8.180 nan 0.000 0.595 21 Q N -0.439 119.559 119.800 0.329 0.000 2.135 21 Q HA 0.095 4.430 4.340 -0.008 0.000 0.222 21 Q C -0.152 175.926 176.000 0.130 0.000 0.808 21 Q CA 0.034 55.971 55.803 0.223 0.000 1.049 21 Q CB 0.147 29.022 28.738 0.229 0.000 1.168 21 Q HN -0.029 nan 8.270 nan 0.000 0.483 22 Q N 0.274 120.141 119.800 0.112 0.000 2.452 22 Q HA -0.231 4.104 4.340 -0.008 0.000 0.318 22 Q C -0.531 175.489 176.000 0.034 0.000 1.386 22 Q CA 1.294 57.136 55.803 0.065 0.000 0.872 22 Q CB -1.518 27.259 28.738 0.064 0.000 1.151 22 Q HN 0.312 nan 8.270 nan 0.000 0.417 23 D N -1.132 119.278 120.400 0.017 0.000 2.636 23 D HA 0.290 4.925 4.640 -0.008 0.000 0.270 23 D C -0.529 175.736 176.300 -0.059 0.000 1.430 23 D CA -0.009 53.982 54.000 -0.015 0.000 0.796 23 D CB 0.486 41.280 40.800 -0.009 0.000 1.117 23 D HN 0.294 nan 8.370 nan 0.000 0.480 24 M N 0.512 120.074 119.600 -0.064 0.000 2.456 24 M HA 0.480 4.955 4.480 -0.008 0.000 0.324 24 M C -0.839 175.397 176.300 -0.106 0.000 1.124 24 M CA -0.615 54.613 55.300 -0.120 0.000 0.959 24 M CB 2.361 34.880 32.600 -0.135 0.000 1.692 24 M HN 0.046 nan 8.290 nan 0.000 0.444 25 S N 1.276 116.886 115.700 -0.149 0.000 2.536 25 S HA 0.838 5.303 4.470 -0.008 0.000 0.271 25 S C -1.098 173.396 174.600 -0.178 0.000 1.134 25 S CA -1.056 57.071 58.200 -0.122 0.000 0.897 25 S CB 1.789 64.937 63.200 -0.086 0.000 1.094 25 S HN 0.822 nan 8.310 nan 0.000 0.473 26 A N 2.181 124.924 122.820 -0.129 0.000 2.279 26 A HA 0.717 5.032 4.320 -0.008 0.000 0.306 26 A C 0.167 177.690 177.584 -0.102 0.000 1.300 26 A CA -0.490 51.469 52.037 -0.131 0.000 0.925 26 A CB -0.571 18.415 19.000 -0.025 0.000 1.152 26 A HN 1.875 nan 8.150 nan 0.000 0.544 27 V N 0.672 120.501 119.914 -0.142 0.000 3.007 27 V HA 0.659 4.774 4.120 -0.008 0.000 0.311 27 V C -2.348 173.657 176.094 -0.149 0.000 1.120 27 V CA -1.843 60.380 62.300 -0.129 0.000 0.980 27 V CB 1.852 33.594 31.823 -0.136 0.000 1.033 27 V HN 0.471 nan 8.190 nan 0.000 0.429 28 P HA -0.142 nan 4.420 nan 0.000 0.219 28 P C 1.276 178.473 177.300 -0.171 0.000 1.150 28 P CA 1.812 64.839 63.100 -0.121 0.000 0.814 28 P CB 0.192 31.840 31.700 -0.087 0.000 0.787 29 E N 0.552 120.614 120.200 -0.229 0.000 2.265 29 E HA -0.113 4.232 4.350 -0.008 0.000 0.196 29 E C 1.629 177.817 176.600 -0.687 0.000 0.996 29 E CA 1.218 57.413 56.400 -0.342 0.000 0.832 29 E CB -0.684 28.836 29.700 -0.299 0.000 0.756 29 E HN 0.153 nan 8.360 nan 0.000 0.491 30 A N 1.014 123.441 122.820 -0.655 0.000 2.308 30 A HA 0.501 4.816 4.320 -0.008 0.000 0.217 30 A C 1.146 178.711 177.584 -0.031 0.000 1.216 30 A CA 0.204 51.852 52.037 -0.649 0.000 0.864 30 A CB 0.105 18.813 19.000 -0.486 0.000 0.902 30 A HN 0.316 nan 8.150 nan 0.000 0.499 31 A N -0.340 122.438 122.820 -0.071 0.000 2.454 31 A HA 0.383 4.698 4.320 -0.008 0.000 0.260 31 A C 0.920 178.381 177.584 -0.204 0.000 1.106 31 A CA 0.052 52.038 52.037 -0.085 0.000 0.780 31 A CB -0.162 18.765 19.000 -0.122 0.000 1.044 31 A HN 0.580 nan 8.150 nan 0.000 0.498 32 H N 2.673 121.359 119.070 -0.640 0.000 2.439 32 H HA 0.157 4.711 4.556 -0.004 0.000 0.299 32 H C 0.130 175.021 175.328 -0.728 0.000 1.033 32 H CA 1.039 56.365 56.048 -1.202 0.000 1.348 32 H CB 0.446 29.091 29.762 -1.862 0.000 1.449 32 H HN 0.826 nan 8.280 nan 0.000 0.544 33 N N -0.884 117.537 118.700 -0.465 0.000 2.312 33 N HA 0.381 5.116 4.740 -0.008 0.000 0.296 33 N C -0.362 175.035 175.510 -0.188 0.000 1.193 33 N CA -0.092 52.755 53.050 -0.340 0.000 0.773 33 N CB 2.918 41.272 38.487 -0.222 0.000 1.435 33 N HN 0.439 nan 8.380 nan 0.000 0.484 34 G N 0.278 108.987 108.800 -0.151 0.000 2.601 34 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.252 34 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.252 34 G C 0.435 175.278 174.900 -0.096 0.000 1.294 34 G CA 0.196 45.239 45.100 -0.095 0.000 0.912 34 G HN 0.738 nan 8.290 nan 0.000 0.574 35 A N -1.156 121.627 122.820 -0.062 0.000 2.169 35 A HA 0.692 5.007 4.320 -0.008 0.000 0.210 35 A C 1.007 178.557 177.584 -0.057 0.000 1.168 35 A CA 1.372 53.373 52.037 -0.060 0.000 0.813 35 A CB 0.062 19.037 19.000 -0.042 0.000 0.861 35 A HN 0.945 nan 8.150 nan 0.000 0.481 36 L N -1.796 119.406 121.223 -0.036 0.000 2.371 36 L HA 0.732 5.067 4.340 -0.008 0.000 0.262 36 L C 0.188 177.055 176.870 -0.005 0.000 1.006 36 L CA -0.714 54.110 54.840 -0.026 0.000 0.818 36 L CB 2.338 44.406 42.059 0.015 0.000 1.354 36 L HN 0.207 nan 8.230 nan 0.000 0.415 37 G N 0.569 109.327 108.800 -0.069 0.000 2.766 37 G HA2 0.596 4.551 3.960 -0.008 0.000 0.288 37 G HA3 0.596 4.551 3.960 -0.008 0.000 0.288 37 G C -2.163 172.496 174.900 -0.402 0.000 1.408 37 G CA -0.665 44.373 45.100 -0.104 0.000 0.852 37 G HN 0.327 nan 8.290 nan 0.000 0.487 38 L N 0.437 121.164 121.223 -0.827 0.000 2.265 38 L HA 0.604 4.939 4.340 -0.008 0.000 0.288 38 L C 0.308 176.861 176.870 -0.528 0.000 1.058 38 L CA -0.659 53.574 54.840 -1.012 0.000 0.809 38 L CB 1.012 41.972 42.059 -1.832 0.000 1.179 38 L HN 0.457 nan 8.230 nan 0.000 0.429 39 K N 6.295 126.480 120.400 -0.358 0.000 2.240 39 K HA 0.493 4.808 4.320 -0.008 0.000 0.271 39 K C -1.199 175.258 176.600 -0.239 0.000 1.018 39 K CA -0.484 55.696 56.287 -0.179 0.000 0.874 39 K CB 0.674 33.135 32.500 -0.065 0.000 1.098 39 K HN 0.712 nan 8.250 nan 0.000 0.458 40 I N 3.923 124.325 120.570 -0.279 0.000 2.328 40 I HA 0.221 4.386 4.170 -0.008 0.000 0.287 40 I C 0.801 176.809 176.117 -0.182 0.000 1.012 40 I CA -0.887 60.268 61.300 -0.241 0.000 1.195 40 I CB 1.590 39.418 38.000 -0.287 0.000 1.350 40 I HN 0.714 nan 8.210 nan 0.000 0.464 41 G N 4.374 113.103 108.800 -0.119 0.000 2.380 41 G HA2 0.369 4.324 3.960 -0.008 0.000 0.242 41 G HA3 0.369 4.324 3.960 -0.008 0.000 0.242 41 G C 0.499 175.354 174.900 -0.075 0.000 1.298 41 G CA -0.231 44.819 45.100 -0.083 0.000 0.878 41 G HN 0.756 nan 8.290 nan 0.000 0.542 42 G N -0.615 108.148 108.800 -0.061 0.000 2.651 42 G HA2 0.534 4.489 3.960 -0.008 0.000 0.260 42 G HA3 0.534 4.489 3.960 -0.008 0.000 0.260 42 G C 1.158 176.035 174.900 -0.038 0.000 1.216 42 G CA 0.269 45.343 45.100 -0.043 0.000 0.913 42 G HN 1.947 nan 8.290 nan 0.000 0.535 43 G N -1.207 107.571 108.800 -0.036 0.000 2.254 43 G HA2 -0.165 3.790 3.960 -0.008 0.000 0.225 43 G HA3 -0.165 3.790 3.960 -0.008 0.000 0.225 43 G C 0.304 175.190 174.900 -0.025 0.000 1.003 43 G CA 0.950 46.032 45.100 -0.030 0.000 0.622 43 G HN 1.385 nan 8.290 nan 0.000 0.507 44 K N -0.746 119.635 120.400 -0.031 0.000 2.556 44 K HA 0.816 5.131 4.320 -0.008 0.000 0.274 44 K C -0.231 176.330 176.600 -0.065 0.000 0.966 44 K CA -0.412 55.861 56.287 -0.024 0.000 0.865 44 K CB 1.546 34.046 32.500 0.001 0.000 1.444 44 K HN 1.200 nan 8.250 nan 0.000 0.433 45 A N 1.058 123.837 122.820 -0.068 0.000 2.488 45 A HA 0.589 4.904 4.320 -0.008 0.000 0.249 45 A C -0.282 177.140 177.584 -0.270 0.000 1.083 45 A CA 0.402 52.304 52.037 -0.226 0.000 0.768 45 A CB -0.276 18.678 19.000 -0.077 0.000 1.017 45 A HN 0.981 nan 8.150 nan 0.000 0.496 46 A N 1.566 124.054 122.820 -0.553 0.000 2.612 46 A HA 0.928 5.243 4.320 -0.008 0.000 0.293 46 A C -0.102 177.351 177.584 -0.218 0.000 1.075 46 A CA 0.062 51.966 52.037 -0.223 0.000 0.680 46 A CB 1.067 20.033 19.000 -0.056 0.000 1.279 46 A HN 2.443 nan 8.150 nan 0.000 0.411 47 G N -1.369 107.595 108.800 0.274 0.000 2.490 47 G HA2 0.869 4.824 3.960 -0.008 0.000 0.308 47 G HA3 0.869 4.824 3.960 -0.008 0.000 0.308 47 G C -0.351 174.585 174.900 0.060 0.000 1.286 47 G CA 0.340 45.638 45.100 0.329 0.000 0.825 47 G HN 2.124 nan 8.290 nan 0.000 0.479 48 G N -2.457 106.127 108.800 -0.360 0.000 2.606 48 G HA2 0.971 4.926 3.960 -0.008 0.000 0.300 48 G HA3 0.971 4.926 3.960 -0.008 0.000 0.300 48 G C -0.338 174.000 174.900 -0.937 0.000 1.360 48 G CA 0.460 44.891 45.100 -1.114 0.000 0.783 48 G HN 2.097 nan 8.290 nan 0.000 0.484 49 G N -1.368 107.102 108.800 -0.549 0.000 2.341 49 G HA2 0.701 4.656 3.960 -0.008 0.000 0.299 49 G HA3 0.701 4.656 3.960 -0.008 0.000 0.299 49 G C -1.642 173.356 174.900 0.163 0.000 1.274 49 G CA 0.279 45.453 45.100 0.125 0.000 0.853 49 G HN 1.349 nan 8.290 nan 0.000 0.493 50 Q N -0.339 119.527 119.800 0.110 0.000 2.435 50 Q HA 0.527 4.862 4.340 -0.008 0.000 0.282 50 Q C -1.998 174.013 176.000 0.017 0.000 1.020 50 Q CA -1.041 54.737 55.803 -0.042 0.000 0.820 50 Q CB 2.298 30.805 28.738 -0.386 0.000 1.436 50 Q HN 0.325 nan 8.270 nan 0.000 0.395 51 D N 1.886 122.292 120.400 0.009 0.000 2.390 51 D HA 0.384 5.019 4.640 -0.008 0.000 0.249 51 D C -0.537 175.727 176.300 -0.059 0.000 1.144 51 D CA 0.336 54.336 54.000 0.000 0.000 0.880 51 D CB 0.831 41.632 40.800 0.003 0.000 1.182 51 D HN 0.431 nan 8.370 nan 0.000 0.451 52 I N 4.175 124.706 120.570 -0.065 0.000 2.476 52 I HA 0.166 4.331 4.170 -0.008 0.000 0.281 52 I C -2.322 173.704 176.117 -0.151 0.000 1.040 52 I CA -2.049 59.191 61.300 -0.100 0.000 1.094 52 I CB 2.315 40.262 38.000 -0.089 0.000 1.219 52 I HN -0.006 nan 8.210 nan 0.000 0.450 53 P HA 0.175 nan 4.420 nan 0.000 0.265 53 P C -0.797 176.382 177.300 -0.202 0.000 1.222 53 P CA 0.226 63.207 63.100 -0.199 0.000 0.767 53 P CB 0.688 32.315 31.700 -0.121 0.000 0.801 54 L N 3.557 124.573 121.223 -0.344 0.000 2.334 54 L HA 0.429 4.764 4.340 -0.008 0.000 0.272 54 L C 1.012 177.900 176.870 0.030 0.000 1.020 54 L CA -1.159 53.564 54.840 -0.195 0.000 0.812 54 L CB 1.397 43.275 42.059 -0.302 0.000 1.264 54 L HN 0.199 nan 8.230 nan 0.000 0.439 55 K N 2.520 123.097 120.400 0.295 0.000 2.270 55 K HA 0.263 4.578 4.320 -0.008 0.000 0.276 55 K C -2.314 174.543 176.600 0.429 0.000 1.023 55 K CA -1.460 55.009 56.287 0.303 0.000 0.955 55 K CB 0.427 33.055 32.500 0.213 0.000 0.975 55 K HN 0.282 nan 8.250 nan 0.000 0.471 56 P HA 0.018 nan 4.420 nan 0.000 0.274 56 P C -1.012 176.326 177.300 0.064 0.000 1.237 56 P CA -0.169 63.016 63.100 0.142 0.000 0.793 56 P CB 0.225 31.962 31.700 0.062 0.000 0.977 57 N N -2.143 116.551 118.700 -0.009 0.000 2.716 57 N HA -0.132 4.603 4.740 -0.008 0.000 0.250 57 N C -0.816 174.687 175.510 -0.011 0.000 1.033 57 N CA 0.922 53.967 53.050 -0.010 0.000 0.727 57 N CB -1.601 36.876 38.487 -0.017 0.000 0.950 57 N HN 0.437 nan 8.380 nan 0.000 0.541 58 T N -0.284 114.278 114.554 0.013 0.000 2.861 58 T HA 0.423 4.768 4.350 -0.008 0.000 0.287 58 T C 0.105 174.680 174.700 -0.207 0.000 1.003 58 T CA -0.550 61.482 62.100 -0.115 0.000 0.977 58 T CB 1.877 70.668 68.868 -0.129 0.000 0.996 58 T HN -0.062 nan 8.240 nan 0.000 0.448 59 T N 3.259 117.602 114.554 -0.351 0.000 2.767 59 T HA 0.553 4.898 4.350 -0.008 0.000 0.288 59 T C -1.075 173.265 174.700 -0.599 0.000 0.963 59 T CA -0.212 61.674 62.100 -0.356 0.000 1.019 59 T CB 0.137 68.872 68.868 -0.222 0.000 0.923 59 T HN 0.397 nan 8.240 nan 0.000 0.468 60 Y N 1.779 121.742 120.300 -0.561 0.000 2.536 60 Y HA 0.564 5.106 4.550 -0.014 0.000 0.347 60 Y C -0.120 175.523 175.900 -0.430 0.000 1.000 60 Y CA -1.485 56.289 58.100 -0.543 0.000 1.051 60 Y CB 1.247 39.215 38.460 -0.821 0.000 1.259 60 Y HN 0.351 nan 8.280 nan 0.000 0.468 61 I N 3.405 123.981 120.570 0.010 0.000 2.412 61 I HA 0.313 4.478 4.170 -0.008 0.000 0.296 61 I C -0.846 175.399 176.117 0.214 0.000 0.987 61 I CA -0.913 60.437 61.300 0.084 0.000 1.180 61 I CB 1.366 39.406 38.000 0.068 0.000 1.340 61 I HN 0.404 nan 8.210 nan 0.000 0.455 62 L N 5.635 127.016 121.223 0.263 0.000 2.333 62 L HA 0.897 5.232 4.340 -0.008 0.000 0.280 62 L C -0.239 176.752 176.870 0.202 0.000 1.004 62 L CA 0.254 55.271 54.840 0.294 0.000 0.820 62 L CB 1.626 43.895 42.059 0.349 0.000 1.247 62 L HN 0.684 nan 8.230 nan 0.000 0.416 63 G N 3.044 111.988 108.800 0.240 0.000 2.690 63 G HA2 0.912 4.867 3.960 -0.008 0.000 0.291 63 G HA3 0.912 4.867 3.960 -0.008 0.000 0.291 63 G C -1.998 173.004 174.900 0.171 0.000 1.403 63 G CA -0.185 44.959 45.100 0.074 0.000 0.864 63 G HN 1.049 nan 8.290 nan 0.000 0.480 64 A N -0.589 122.150 122.820 -0.135 0.000 2.608 64 A HA 0.699 5.014 4.320 -0.008 0.000 0.292 64 A C -2.270 175.307 177.584 -0.013 0.000 1.066 64 A CA -0.788 51.325 52.037 0.127 0.000 0.676 64 A CB 0.767 19.880 19.000 0.187 0.000 1.277 64 A HN 0.710 nan 8.150 nan 0.000 0.413 65 W N 0.587 122.024 121.300 0.229 0.000 2.433 65 W HA 0.667 5.338 4.660 0.019 0.000 0.315 65 W C 0.318 176.920 176.519 0.138 0.000 1.087 65 W CA 0.661 58.139 57.345 0.221 0.000 1.205 65 W CB 2.143 31.592 29.460 -0.018 0.000 1.288 65 W HN 1.172 nan 8.180 nan 0.000 0.504 66 A N 3.305 126.295 122.820 0.284 0.000 2.606 66 A HA 0.905 5.220 4.320 -0.008 0.000 0.293 66 A C -1.284 176.185 177.584 -0.191 0.000 1.082 66 A CA -1.095 50.850 52.037 -0.153 0.000 0.685 66 A CB 1.934 20.439 19.000 -0.826 0.000 1.284 66 A HN 0.612 nan 8.150 nan 0.000 0.408 67 K N 0.257 120.291 120.400 -0.611 0.000 2.562 67 K HA 0.691 5.006 4.320 -0.008 0.000 0.267 67 K C -1.825 174.356 176.600 -0.698 0.000 0.938 67 K CA -0.663 55.298 56.287 -0.543 0.000 0.840 67 K CB 1.157 33.225 32.500 -0.721 0.000 1.390 67 K HN 0.317 nan 8.250 nan 0.000 0.428 68 F N 1.935 121.644 119.950 -0.402 0.000 2.377 68 F HA 0.134 4.654 4.527 -0.012 0.000 0.328 68 F C 1.319 176.827 175.800 -0.487 0.000 1.094 68 F CA -0.123 57.606 58.000 -0.451 0.000 1.093 68 F CB 1.185 40.028 39.000 -0.262 0.000 1.214 68 F HN 0.848 nan 8.300 nan 0.000 0.518 69 D N -0.723 119.454 120.400 -0.371 0.000 2.340 69 D HA 0.052 4.687 4.640 -0.008 0.000 0.220 69 D C 0.200 176.423 176.300 -0.129 0.000 1.039 69 D CA 0.404 54.220 54.000 -0.307 0.000 0.866 69 D CB 0.446 41.013 40.800 -0.388 0.000 0.913 69 D HN 0.240 nan 8.370 nan 0.000 0.523 70 S N -1.125 114.525 115.700 -0.084 0.000 2.588 70 S HA 0.281 4.746 4.470 -0.008 0.000 0.269 70 S C -1.425 173.115 174.600 -0.101 0.000 1.157 70 S CA -1.012 57.143 58.200 -0.075 0.000 0.824 70 S CB 1.342 64.496 63.200 -0.077 0.000 1.126 70 S HN 0.069 nan 8.310 nan 0.000 0.464 71 K N 2.517 122.852 120.400 -0.109 0.000 2.436 71 K HA 0.242 4.557 4.320 -0.008 0.000 0.282 71 K C -2.174 174.271 176.600 -0.258 0.000 1.044 71 K CA -1.042 55.153 56.287 -0.153 0.000 1.028 71 K CB 0.284 32.722 32.500 -0.104 0.000 0.919 71 K HN 0.368 nan 8.250 nan 0.000 0.474 72 P HA 0.138 nan 4.420 nan 0.000 0.281 72 P C -0.592 176.504 177.300 -0.341 0.000 1.264 72 P CA -0.341 62.400 63.100 -0.598 0.000 0.824 72 P CB 1.586 32.499 31.700 -1.312 0.000 1.092 73 A N 1.290 123.947 122.820 -0.271 0.000 1.911 73 A HA 0.318 4.633 4.320 -0.008 0.000 0.212 73 A C 1.447 178.949 177.584 -0.136 0.000 1.189 73 A CA 1.642 53.583 52.037 -0.161 0.000 0.639 73 A CB -1.103 17.829 19.000 -0.113 0.000 0.839 73 A HN 0.633 nan 8.150 nan 0.000 0.449 74 G N -1.249 107.460 108.800 -0.152 0.000 3.134 74 G HA2 0.492 4.447 3.960 -0.008 0.000 0.158 74 G HA3 0.492 4.447 3.960 -0.008 0.000 0.158 74 G C 0.039 174.901 174.900 -0.062 0.000 1.334 74 G CA 0.617 45.674 45.100 -0.072 0.000 1.001 74 G HN 0.815 nan 8.290 nan 0.000 0.600 75 T N -3.076 111.521 114.554 0.071 0.000 2.887 75 T HA 0.623 4.968 4.350 -0.008 0.000 0.292 75 T C -1.545 173.427 174.700 0.453 0.000 1.087 75 T CA -0.663 61.583 62.100 0.244 0.000 1.009 75 T CB 2.132 71.113 68.868 0.188 0.000 1.203 75 T HN 0.586 nan 8.240 nan 0.000 0.518 76 F N 1.373 121.577 119.950 0.423 0.000 2.458 76 F HA 0.655 5.178 4.527 -0.007 0.000 0.336 76 F C -1.384 174.585 175.800 0.283 0.000 1.114 76 F CA -1.104 57.022 58.000 0.210 0.000 0.987 76 F CB 1.244 40.181 39.000 -0.106 0.000 1.130 76 F HN 0.534 nan 8.300 nan 0.000 0.458 77 D N 5.219 125.289 120.400 -0.550 0.000 2.362 77 D HA 0.437 5.072 4.640 -0.008 0.000 0.247 77 D C -0.989 174.963 176.300 -0.580 0.000 1.050 77 D CA -0.220 53.578 54.000 -0.338 0.000 0.839 77 D CB 2.537 43.341 40.800 0.007 0.000 1.283 77 D HN 0.280 nan 8.370 nan 0.000 0.477 78 V N 2.011 121.773 119.914 -0.254 0.000 2.370 78 V HA 0.480 4.595 4.120 -0.008 0.000 0.283 78 V C -0.068 176.044 176.094 0.030 0.000 1.023 78 V CA -0.614 61.641 62.300 -0.075 0.000 0.857 78 V CB 1.673 33.555 31.823 0.099 0.000 0.985 78 V HN 0.318 nan 8.190 nan 0.000 0.443 79 V N 5.211 125.162 119.914 0.062 0.000 2.760 79 V HA 0.522 4.637 4.120 -0.008 0.000 0.309 79 V C -0.459 175.656 176.094 0.036 0.000 1.077 79 V CA -0.735 61.580 62.300 0.026 0.000 0.910 79 V CB 2.275 34.103 31.823 0.009 0.000 1.008 79 V HN 0.528 nan 8.190 nan 0.000 0.424 80 V N 5.157 125.045 119.914 -0.043 0.000 2.398 80 V HA 0.571 4.686 4.120 -0.008 0.000 0.286 80 V C -0.222 175.750 176.094 -0.203 0.000 1.026 80 V CA -0.355 61.911 62.300 -0.058 0.000 0.868 80 V CB 1.495 33.241 31.823 -0.128 0.000 0.982 80 V HN 1.042 nan 8.190 nan 0.000 0.443 81 Q N 5.409 125.122 119.800 -0.146 0.000 2.359 81 Q HA 0.816 5.151 4.340 -0.008 0.000 0.274 81 Q C -1.628 174.264 176.000 -0.181 0.000 1.074 81 Q CA -0.896 54.648 55.803 -0.432 0.000 0.810 81 Q CB 2.944 31.443 28.738 -0.399 0.000 1.342 81 Q HN 0.762 nan 8.270 nan 0.000 0.427 82 Y N -2.689 117.391 120.300 -0.367 0.000 2.702 82 Y HA 0.447 4.990 4.550 -0.011 0.000 0.336 82 Y C -1.402 174.445 175.900 -0.088 0.000 1.203 82 Y CA -1.279 56.793 58.100 -0.048 0.000 1.072 82 Y CB 0.906 39.450 38.460 0.140 0.000 1.327 82 Y HN 0.654 nan 8.280 nan 0.000 0.456 83 H N 2.085 121.413 119.070 0.430 0.000 2.481 83 H HA 0.500 5.053 4.556 -0.006 0.000 0.339 83 H C -0.305 175.238 175.328 0.357 0.000 1.131 83 H CA -0.577 55.672 56.048 0.335 0.000 1.301 83 H CB 1.848 31.769 29.762 0.265 0.000 1.476 83 H HN 0.552 nan 8.280 nan 0.000 0.529 84 L N 1.731 123.153 121.223 0.332 0.000 2.453 84 L HA 0.102 4.437 4.340 -0.008 0.000 0.261 84 L C 0.813 177.798 176.870 0.192 0.000 1.179 84 L CA -0.378 54.600 54.840 0.230 0.000 0.813 84 L CB 0.324 42.465 42.059 0.135 0.000 1.110 84 L HN 0.330 nan 8.230 nan 0.000 0.466 85 K N 1.923 122.396 120.400 0.121 0.000 2.403 85 K HA 0.171 4.486 4.320 -0.008 0.000 0.235 85 K C -1.022 175.613 176.600 0.059 0.000 1.142 85 K CA -0.316 56.026 56.287 0.093 0.000 1.114 85 K CB -0.398 32.151 32.500 0.081 0.000 1.777 85 K HN 0.558 nan 8.250 nan 0.000 0.424 86 D N -0.442 119.995 120.400 0.062 0.000 2.712 86 D HA 0.303 4.938 4.640 -0.008 0.000 0.252 86 D C 0.746 177.067 176.300 0.035 0.000 1.123 86 D CA -0.633 53.393 54.000 0.042 0.000 1.109 86 D CB 0.099 40.923 40.800 0.041 0.000 1.313 86 D HN -0.021 nan 8.370 nan 0.000 0.629 87 A N -0.791 122.044 122.820 0.026 0.000 2.125 87 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 87 A C 1.193 178.788 177.584 0.019 0.000 1.156 87 A CA 1.382 53.430 52.037 0.018 0.000 0.671 87 A CB -1.063 17.945 19.000 0.013 0.000 0.794 87 A HN 0.607 nan 8.150 nan 0.000 0.459 88 N N -1.607 117.111 118.700 0.031 0.000 2.227 88 N HA 0.053 4.788 4.740 -0.008 0.000 0.196 88 N C -0.408 175.135 175.510 0.056 0.000 1.142 88 N CA 0.069 53.140 53.050 0.035 0.000 0.887 88 N CB 0.270 38.779 38.487 0.036 0.000 1.022 88 N HN 0.283 nan 8.380 nan 0.000 0.500 89 N N 1.190 119.936 118.700 0.077 0.000 2.714 89 N HA -0.140 4.595 4.740 -0.008 0.000 0.253 89 N C -1.170 174.503 175.510 0.273 0.000 1.024 89 N CA 0.723 53.861 53.050 0.147 0.000 0.726 89 N CB -1.428 37.069 38.487 0.017 0.000 0.908 89 N HN 0.150 nan 8.380 nan 0.000 0.542 90 T N 0.894 115.555 114.554 0.179 0.000 2.933 90 T HA -0.092 4.253 4.350 -0.008 0.000 0.306 90 T C 0.133 174.932 174.700 0.165 0.000 1.045 90 T CA 0.358 62.542 62.100 0.140 0.000 1.143 90 T CB 0.186 69.093 68.868 0.066 0.000 1.003 90 T HN 0.187 nan 8.240 nan 0.000 0.540 91 Y N 3.853 124.094 120.300 -0.099 0.000 2.320 91 Y HA 0.506 5.054 4.550 -0.004 0.000 0.334 91 Y C -0.482 175.221 175.900 -0.327 0.000 1.055 91 Y CA -1.091 56.818 58.100 -0.319 0.000 1.143 91 Y CB 0.799 39.036 38.460 -0.371 0.000 1.193 91 Y HN 0.347 nan 8.280 nan 0.000 0.477 92 V N 6.183 125.593 119.914 -0.839 0.000 2.555 92 V HA 0.465 4.580 4.120 -0.008 0.000 0.302 92 V C -0.974 174.403 176.094 -1.195 0.000 1.038 92 V CA -0.906 60.862 62.300 -0.886 0.000 0.887 92 V CB 1.857 33.167 31.823 -0.854 0.000 0.991 92 V HN 0.673 nan 8.190 nan 0.000 0.434 93 Q N 3.282 122.529 119.800 -0.922 0.000 2.292 93 Q HA 0.476 4.811 4.340 -0.008 0.000 0.270 93 Q C -1.414 174.174 176.000 -0.687 0.000 1.024 93 Q CA -0.707 54.629 55.803 -0.778 0.000 0.768 93 Q CB 2.297 30.740 28.738 -0.491 0.000 1.250 93 Q HN 0.736 nan 8.270 nan 0.000 0.447 94 H N 3.318 122.156 119.070 -0.387 0.000 2.640 94 H HA 0.415 4.966 4.556 -0.010 0.000 0.297 94 H C -0.450 174.770 175.328 -0.181 0.000 1.073 94 H CA -0.171 55.706 56.048 -0.285 0.000 1.305 94 H CB 0.570 30.064 29.762 -0.447 0.000 1.404 94 H HN 0.492 nan 8.280 nan 0.000 0.459 95 I N 4.535 125.088 120.570 -0.028 0.000 2.406 95 I HA 0.207 4.372 4.170 -0.008 0.000 0.290 95 I C -0.188 175.913 176.117 -0.026 0.000 0.999 95 I CA -0.562 60.718 61.300 -0.033 0.000 1.124 95 I CB 2.023 39.992 38.000 -0.051 0.000 1.289 95 I HN 0.246 nan 8.210 nan 0.000 0.441 96 L N 6.478 127.688 121.223 -0.023 0.000 2.282 96 L HA 0.460 4.795 4.340 -0.008 0.000 0.288 96 L C -0.333 176.472 176.870 -0.108 0.000 1.033 96 L CA -0.544 54.237 54.840 -0.098 0.000 0.807 96 L CB 0.823 42.851 42.059 -0.052 0.000 1.209 96 L HN 0.558 nan 8.230 nan 0.000 0.423 97 N N 3.567 122.146 118.700 -0.203 0.000 2.400 97 N HA 0.510 5.245 4.740 -0.008 0.000 0.288 97 N C -1.179 174.204 175.510 -0.212 0.000 1.024 97 N CA -0.246 52.749 53.050 -0.092 0.000 0.894 97 N CB 1.927 40.389 38.487 -0.041 0.000 1.173 97 N HN 0.263 nan 8.380 nan 0.000 0.487 98 F N 1.196 121.213 119.950 0.112 0.000 2.520 98 F HA 0.324 4.861 4.527 0.016 0.000 0.322 98 F C 1.035 177.021 175.800 0.310 0.000 1.103 98 F CA -0.840 57.279 58.000 0.199 0.000 0.926 98 F CB 1.504 40.669 39.000 0.276 0.000 1.154 98 F HN 0.432 nan 8.300 nan 0.000 0.453 99 N N -0.348 118.598 118.700 0.409 0.000 2.142 99 N HA 0.097 4.832 4.740 -0.008 0.000 0.233 99 N C -0.720 174.949 175.510 0.264 0.000 1.335 99 N CA -0.263 52.980 53.050 0.321 0.000 0.837 99 N CB -0.102 38.440 38.487 0.091 0.000 1.238 99 N HN 0.392 nan 8.380 nan 0.000 0.501 100 E N 0.169 120.557 120.200 0.313 0.000 2.373 100 E HA 0.264 4.609 4.350 -0.008 0.000 0.263 100 E C 0.796 177.500 176.600 0.172 0.000 1.073 100 E CA 0.093 56.617 56.400 0.207 0.000 0.894 100 E CB 1.012 30.843 29.700 0.218 0.000 1.008 100 E HN 0.349 nan 8.360 nan 0.000 0.420 101 T N -2.301 112.306 114.554 0.089 0.000 3.092 101 T HA 0.198 4.543 4.350 -0.008 0.000 0.258 101 T C -0.147 174.547 174.700 -0.009 0.000 1.031 101 T CA -0.449 61.665 62.100 0.022 0.000 0.925 101 T CB 0.105 68.977 68.868 0.006 0.000 1.036 101 T HN 0.151 nan 8.240 nan 0.000 0.544 102 D N 0.394 120.824 120.400 0.049 0.000 2.340 102 D HA 0.270 4.905 4.640 -0.008 0.000 0.240 102 D C -0.775 175.628 176.300 0.171 0.000 1.001 102 D CA -0.764 53.293 54.000 0.095 0.000 0.888 102 D CB 1.053 41.951 40.800 0.164 0.000 1.310 102 D HN 0.321 nan 8.370 nan 0.000 0.474 103 W N 1.076 122.527 121.300 0.251 0.000 2.443 103 W HA 0.078 4.729 4.660 -0.015 0.000 0.335 103 W C 0.416 177.227 176.519 0.486 0.000 1.382 103 W CA 0.512 58.069 57.345 0.353 0.000 1.305 103 W CB 0.298 29.971 29.460 0.355 0.000 1.283 103 W HN -0.055 nan 8.180 nan 0.000 0.567 104 T N 4.336 119.355 114.554 0.776 0.000 2.881 104 T HA 0.198 4.543 4.350 -0.008 0.000 0.290 104 T C -1.565 173.351 174.700 0.360 0.000 1.000 104 T CA -0.602 61.815 62.100 0.529 0.000 0.978 104 T CB 0.979 70.100 68.868 0.422 0.000 0.997 104 T HN 0.145 nan 8.240 nan 0.000 0.443 105 Y N 2.862 122.959 120.300 -0.338 0.000 2.330 105 Y HA 0.597 5.139 4.550 -0.014 0.000 0.336 105 Y C -0.038 175.737 175.900 -0.209 0.000 1.036 105 Y CA -0.465 57.223 58.100 -0.688 0.000 1.125 105 Y CB 0.759 38.262 38.460 -1.596 0.000 1.194 105 Y HN 0.462 nan 8.280 nan 0.000 0.469 106 K N 4.674 124.735 120.400 -0.564 0.000 2.435 106 K HA 0.459 4.774 4.320 -0.008 0.000 0.251 106 K C -1.577 174.724 176.600 -0.497 0.000 0.954 106 K CA -1.136 54.892 56.287 -0.433 0.000 0.820 106 K CB 2.821 34.986 32.500 -0.558 0.000 1.292 106 K HN 0.638 nan 8.250 nan 0.000 0.436 107 Q N 1.789 121.443 119.800 -0.244 0.000 2.377 107 Q HA 0.506 4.841 4.340 -0.008 0.000 0.279 107 Q C -1.911 174.073 176.000 -0.026 0.000 1.049 107 Q CA -0.907 54.833 55.803 -0.105 0.000 0.825 107 Q CB 1.714 30.456 28.738 0.006 0.000 1.401 107 Q HN 0.504 nan 8.270 nan 0.000 0.404 108 L N 0.126 121.375 121.223 0.043 0.000 2.341 108 L HA 0.831 5.166 4.340 -0.008 0.000 0.254 108 L C -1.894 175.047 176.870 0.119 0.000 1.040 108 L CA -1.063 53.822 54.840 0.074 0.000 0.837 108 L CB 1.186 43.298 42.059 0.088 0.000 1.425 108 L HN 0.591 nan 8.230 nan 0.000 0.414 109 L N 1.615 122.901 121.223 0.106 0.000 2.346 109 L HA 0.902 5.237 4.340 -0.008 0.000 0.274 109 L C -1.217 175.730 176.870 0.129 0.000 1.007 109 L CA -0.238 54.641 54.840 0.065 0.000 0.818 109 L CB 1.661 43.727 42.059 0.013 0.000 1.284 109 L HN 0.777 nan 8.230 nan 0.000 0.424 110 F N 0.361 120.269 119.950 -0.070 0.000 2.645 110 F HA 0.831 5.344 4.527 -0.022 0.000 0.310 110 F C -1.085 174.698 175.800 -0.029 0.000 1.102 110 F CA -0.635 57.261 58.000 -0.174 0.000 0.952 110 F CB 1.626 40.207 39.000 -0.698 0.000 1.326 110 F HN 0.359 nan 8.300 nan 0.000 0.456 111 T N 1.192 115.822 114.554 0.127 0.000 2.812 111 T HA 0.490 4.835 4.350 -0.008 0.000 0.282 111 T C -0.253 174.609 174.700 0.270 0.000 0.990 111 T CA -0.643 61.515 62.100 0.096 0.000 0.960 111 T CB 1.341 70.232 68.868 0.039 0.000 0.948 111 T HN 0.909 nan 8.240 nan 0.000 0.438 112 T N 2.537 117.251 114.554 0.267 0.000 2.898 112 T HA 0.434 4.779 4.350 -0.008 0.000 0.301 112 T C -2.283 172.403 174.700 -0.024 0.000 1.049 112 T CA -1.491 60.736 62.100 0.211 0.000 1.095 112 T CB 0.343 69.370 68.868 0.265 0.000 0.976 112 T HN 0.266 nan 8.240 nan 0.000 0.539 113 P HA 0.191 nan 4.420 nan 0.000 0.275 113 P C 0.360 177.478 177.300 -0.305 0.000 1.266 113 P CA -0.219 62.753 63.100 -0.213 0.000 0.793 113 P CB 0.631 32.205 31.700 -0.209 0.000 1.074 114 D N -0.808 119.486 120.400 -0.176 0.000 2.144 114 D HA -0.064 4.571 4.640 -0.008 0.000 0.200 114 D C 0.066 176.271 176.300 -0.158 0.000 0.978 114 D CA 1.272 55.195 54.000 -0.128 0.000 0.833 114 D CB 0.091 40.854 40.800 -0.061 0.000 0.961 114 D HN 0.074 nan 8.370 nan 0.000 0.470 115 V N 0.245 120.042 119.914 -0.196 0.000 2.760 115 V HA 0.368 4.483 4.120 -0.008 0.000 0.309 115 V C -0.704 175.270 176.094 -0.200 0.000 1.077 115 V CA -0.992 61.232 62.300 -0.127 0.000 0.910 115 V CB 1.749 33.565 31.823 -0.012 0.000 1.008 115 V HN -0.095 nan 8.190 nan 0.000 0.424 116 F N 1.526 121.496 119.950 0.033 0.000 2.394 116 F HA 0.595 5.115 4.527 -0.011 0.000 0.340 116 F C 1.499 177.356 175.800 0.095 0.000 1.105 116 F CA 0.114 58.145 58.000 0.053 0.000 1.124 116 F CB 1.659 40.653 39.000 -0.010 0.000 1.145 116 F HN 0.632 nan 8.300 nan 0.000 0.505 117 G N 0.614 109.623 108.800 0.347 0.000 2.551 117 G HA2 0.179 4.134 3.960 -0.008 0.000 0.216 117 G HA3 0.179 4.134 3.960 -0.008 0.000 0.216 117 G C 0.044 175.082 174.900 0.230 0.000 1.137 117 G CA 0.701 45.954 45.100 0.254 0.000 0.798 117 G HN 0.625 nan 8.290 nan 0.000 0.536 118 S N -1.796 114.106 115.700 0.337 0.000 2.625 118 S HA 0.504 4.969 4.470 -0.008 0.000 0.271 118 S C -0.830 173.878 174.600 0.181 0.000 1.161 118 S CA -0.627 57.723 58.200 0.251 0.000 0.820 118 S CB 1.396 64.818 63.200 0.370 0.000 1.137 118 S HN -0.067 nan 8.310 nan 0.000 0.470 119 T N 3.699 118.298 114.554 0.076 0.000 2.799 119 T HA 0.382 4.727 4.350 -0.008 0.000 0.296 119 T C -2.477 172.223 174.700 0.001 0.000 0.947 119 T CA -0.223 61.848 62.100 -0.048 0.000 1.141 119 T CB 0.000 68.844 68.868 -0.040 0.000 0.891 119 T HN 0.427 nan 8.240 nan 0.000 0.533 120 P HA 0.118 nan 4.420 nan 0.000 0.265 120 P C -0.260 177.072 177.300 0.053 0.000 1.187 120 P CA 0.007 63.126 63.100 0.030 0.000 0.766 120 P CB 0.519 32.143 31.700 -0.127 0.000 0.820 121 E N 2.100 122.372 120.200 0.120 0.000 2.222 121 E HA 0.410 4.755 4.350 -0.008 0.000 0.267 121 E C -1.391 175.298 176.600 0.148 0.000 0.884 121 E CA -1.016 55.467 56.400 0.138 0.000 0.764 121 E CB 0.935 30.743 29.700 0.181 0.000 1.169 121 E HN 0.205 nan 8.360 nan 0.000 0.413 122 L N 4.006 125.326 121.223 0.161 0.000 2.260 122 L HA 0.603 4.938 4.340 -0.008 0.000 0.289 122 L C -1.112 175.944 176.870 0.309 0.000 1.057 122 L CA -0.010 54.950 54.840 0.199 0.000 0.811 122 L CB 0.884 43.049 42.059 0.176 0.000 1.184 122 L HN 0.559 nan 8.230 nan 0.000 0.429 123 A N 6.388 129.394 122.820 0.309 0.000 2.331 123 A HA 0.719 5.034 4.320 -0.008 0.000 0.320 123 A C -1.012 176.760 177.584 0.315 0.000 1.138 123 A CA -0.606 51.678 52.037 0.411 0.000 0.790 123 A CB 0.767 20.052 19.000 0.476 0.000 1.206 123 A HN 0.725 nan 8.150 nan 0.000 0.470 124 L N 3.107 124.518 121.223 0.314 0.000 2.283 124 L HA 0.330 4.665 4.340 -0.008 0.000 0.281 124 L C -0.718 176.416 176.870 0.439 0.000 1.033 124 L CA -0.143 54.872 54.840 0.293 0.000 0.848 124 L CB 0.721 42.969 42.059 0.315 0.000 1.226 124 L HN 0.800 nan 8.230 nan 0.000 0.429 125 W N 5.666 127.013 121.300 0.078 0.000 2.336 125 W HA 0.271 4.924 4.660 -0.013 0.000 0.315 125 W C -0.598 176.062 176.519 0.236 0.000 1.016 125 W CA -0.873 56.583 57.345 0.185 0.000 1.318 125 W CB 1.538 31.094 29.460 0.159 0.000 1.247 125 W HN 0.466 nan 8.180 nan 0.000 0.414 126 K N 4.273 124.534 120.400 -0.231 0.000 2.180 126 K HA 0.211 4.526 4.320 -0.008 0.000 0.250 126 K C 1.117 177.345 176.600 -0.620 0.000 1.135 126 K CA -0.005 56.196 56.287 -0.144 0.000 1.037 126 K CB 0.299 32.766 32.500 -0.054 0.000 1.624 126 K HN 0.765 nan 8.250 nan 0.000 0.382 127 G N 2.317 110.748 108.800 -0.616 0.000 2.509 127 G HA2 -0.208 3.747 3.960 -0.008 0.000 0.218 127 G HA3 -0.208 3.747 3.960 -0.008 0.000 0.218 127 G C 0.438 175.269 174.900 -0.116 0.000 1.124 127 G CA 0.049 44.920 45.100 -0.382 0.000 0.776 127 G HN 0.692 nan 8.290 nan 0.000 0.547 128 D N 0.263 120.638 120.400 -0.042 0.000 2.525 128 D HA 0.144 4.779 4.640 -0.008 0.000 0.235 128 D C 1.527 177.792 176.300 -0.058 0.000 1.137 128 D CA 1.055 55.032 54.000 -0.038 0.000 0.868 128 D CB 0.831 41.604 40.800 -0.045 0.000 1.180 128 D HN 0.095 nan 8.370 nan 0.000 0.465 129 T N -0.462 114.057 114.554 -0.059 0.000 3.132 129 T HA 0.193 4.539 4.350 -0.008 0.000 0.274 129 T C 0.797 175.462 174.700 -0.057 0.000 1.011 129 T CA -0.068 62.004 62.100 -0.047 0.000 0.899 129 T CB -0.345 68.508 68.868 -0.024 0.000 1.089 129 T HN 0.336 nan 8.240 nan 0.000 0.543 130 S N 1.858 117.505 115.700 -0.088 0.000 2.626 130 S HA 0.205 4.670 4.470 -0.008 0.000 0.257 130 S C 1.438 175.993 174.600 -0.074 0.000 1.288 130 S CA -0.467 57.676 58.200 -0.095 0.000 0.980 130 S CB 0.932 64.041 63.200 -0.152 0.000 0.975 130 S HN 0.575 nan 8.310 nan 0.000 0.577 131 K N -0.002 120.356 120.400 -0.069 0.000 2.439 131 K HA 0.164 4.479 4.320 -0.008 0.000 0.197 131 K C 0.752 177.319 176.600 -0.054 0.000 1.041 131 K CA 0.648 56.903 56.287 -0.054 0.000 0.970 131 K CB -0.643 31.828 32.500 -0.048 0.000 0.773 131 K HN 0.654 nan 8.250 nan 0.000 0.479 132 A N 2.005 124.785 122.820 -0.066 0.000 2.546 132 A HA 0.067 4.382 4.320 -0.008 0.000 0.243 132 A C -0.844 176.751 177.584 0.019 0.000 1.063 132 A CA -0.286 51.731 52.037 -0.033 0.000 0.757 132 A CB -0.250 18.712 19.000 -0.064 0.000 0.991 132 A HN 0.530 nan 8.150 nan 0.000 0.503 133 N N 0.798 119.444 118.700 -0.090 0.000 2.530 133 N HA 0.433 5.168 4.740 -0.008 0.000 0.277 133 N C -0.559 174.689 175.510 -0.437 0.000 1.168 133 N CA -0.535 52.388 53.050 -0.211 0.000 0.979 133 N CB 1.096 39.447 38.487 -0.226 0.000 1.141 133 N HN 0.591 nan 8.380 nan 0.000 0.459 134 L N 3.048 123.943 121.223 -0.547 0.000 2.296 134 L HA 0.450 4.785 4.340 -0.008 0.000 0.286 134 L C -1.508 174.929 176.870 -0.722 0.000 1.023 134 L CA -0.534 53.733 54.840 -0.955 0.000 0.812 134 L CB 0.366 41.760 42.059 -1.109 0.000 1.223 134 L HN 0.576 nan 8.230 nan 0.000 0.421 135 Y N 4.167 124.022 120.300 -0.741 0.000 2.341 135 Y HA 0.588 5.132 4.550 -0.010 0.000 0.337 135 Y C 0.171 175.727 175.900 -0.573 0.000 1.014 135 Y CA -1.134 56.622 58.100 -0.573 0.000 1.111 135 Y CB 1.791 39.956 38.460 -0.492 0.000 1.194 135 Y HN 0.331 nan 8.280 nan 0.000 0.462 136 V N 3.656 123.420 119.914 -0.251 0.000 2.841 136 V HA 0.739 4.854 4.120 -0.008 0.000 0.310 136 V C -1.619 174.541 176.094 0.109 0.000 1.090 136 V CA -0.287 61.942 62.300 -0.119 0.000 0.930 136 V CB 2.259 33.858 31.823 -0.374 0.000 1.014 136 V HN 0.846 nan 8.190 nan 0.000 0.425 137 D N 2.565 123.162 120.400 0.328 0.000 2.609 137 D HA 0.360 4.995 4.640 -0.008 0.000 0.239 137 D C -1.264 175.234 176.300 0.330 0.000 1.229 137 D CA 0.172 54.381 54.000 0.348 0.000 0.808 137 D CB 2.056 42.949 40.800 0.155 0.000 1.448 137 D HN 0.733 nan 8.370 nan 0.000 0.433 138 D N 0.658 121.178 120.400 0.199 0.000 2.812 138 D HA -0.109 4.526 4.640 -0.008 0.000 0.237 138 D C -0.329 175.959 176.300 -0.020 0.000 1.162 138 D CA 0.486 54.515 54.000 0.048 0.000 0.740 138 D CB -1.136 39.824 40.800 0.266 0.000 1.000 138 D HN 0.078 nan 8.370 nan 0.000 0.416 139 V N 1.092 120.988 119.914 -0.029 0.000 2.530 139 V HA 0.231 4.346 4.120 -0.008 0.000 0.282 139 V C 0.320 176.362 176.094 -0.086 0.000 1.048 139 V CA -0.031 62.319 62.300 0.083 0.000 0.997 139 V CB 0.537 32.503 31.823 0.239 0.000 0.987 139 V HN 0.117 nan 8.190 nan 0.000 0.477 140 Y N 4.767 125.218 120.300 0.252 0.000 2.376 140 Y HA 0.707 5.254 4.550 -0.006 0.000 0.340 140 Y C -0.318 175.703 175.900 0.200 0.000 0.965 140 Y CA -0.947 57.285 58.100 0.219 0.000 1.078 140 Y CB 1.898 40.508 38.460 0.250 0.000 1.193 140 Y HN 0.473 nan 8.280 nan 0.000 0.452 141 L N 4.455 125.869 121.223 0.320 0.000 2.457 141 L HA 0.729 5.064 4.340 -0.008 0.000 0.266 141 L C -1.760 175.274 176.870 0.275 0.000 0.979 141 L CA -0.609 54.394 54.840 0.271 0.000 0.857 141 L CB 1.322 43.493 42.059 0.186 0.000 1.213 141 L HN 0.433 nan 8.230 nan 0.000 0.418 142 V N 4.070 124.162 119.914 0.298 0.000 2.577 142 V HA 0.412 4.527 4.120 -0.008 0.000 0.303 142 V C -0.094 176.106 176.094 0.177 0.000 1.042 142 V CA -0.804 61.635 62.300 0.233 0.000 0.872 142 V CB 1.965 33.885 31.823 0.161 0.000 0.998 142 V HN 0.729 nan 8.190 nan 0.000 0.423 143 E N 3.688 123.925 120.200 0.062 0.000 2.344 143 E HA 0.420 4.765 4.350 -0.008 0.000 0.270 143 E C -0.408 176.068 176.600 -0.207 0.000 1.021 143 E CA -0.263 55.932 56.400 -0.343 0.000 0.887 143 E CB 1.314 30.799 29.700 -0.359 0.000 0.997 143 E HN 0.635 nan 8.360 nan 0.000 0.429 144 V N 0.000 119.762 119.914 -0.254 0.000 2.409 144 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 144 V CA 0.000 62.208 62.300 -0.153 0.000 1.235 144 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 144 V HN 0.000 nan 8.190 nan 0.000 0.556