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 1tuh_1_A DATA FIRST_RESID 19 DATA SEQUENCE NEAEQNAETV RRGYAAFNSG DMKTLTELFD ENASWHTPGR SRIAGDHKGR DATA SEQUENCE EAIFAQFGRY GGETGGTFKA VLLHVLKSDD GRVIGIHRNT AERGGKRLDV DATA SEQUENCE GCCIVFEFKN GRVIDGREHF YDLYAWDEFW R 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.475 175.510 -0.058 0.000 1.280 19 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 19 N CB 0.000 38.466 38.487 -0.036 0.000 1.341 20 E N 0.148 120.312 120.200 -0.060 0.000 2.070 20 E HA -0.232 4.118 4.350 0.001 0.000 0.197 20 E C 1.534 178.054 176.600 -0.134 0.000 1.004 20 E CA 2.119 58.468 56.400 -0.085 0.000 0.805 20 E CB -0.311 29.351 29.700 -0.064 0.000 0.744 20 E HN 0.624 nan 8.360 nan 0.000 0.451 21 A N 0.782 123.538 122.820 -0.108 0.000 1.902 21 A HA -0.220 4.100 4.320 0.001 0.000 0.217 21 A C 2.059 179.558 177.584 -0.141 0.000 1.181 21 A CA 1.822 53.782 52.037 -0.127 0.000 0.623 21 A CB -0.557 18.398 19.000 -0.075 0.000 0.818 21 A HN 0.320 nan 8.150 nan 0.000 0.443 22 E N -0.414 119.725 120.200 -0.102 0.000 2.152 22 E HA -0.180 4.170 4.350 0.001 0.000 0.192 22 E C 2.075 178.609 176.600 -0.111 0.000 0.983 22 E CA 1.465 57.811 56.400 -0.091 0.000 0.818 22 E CB -0.274 29.391 29.700 -0.058 0.000 0.758 22 E HN 0.588 nan 8.360 nan 0.000 0.467 23 Q N 0.413 120.139 119.800 -0.123 0.000 2.124 23 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 23 Q C 1.545 177.420 176.000 -0.208 0.000 0.977 23 Q CA 1.904 57.630 55.803 -0.127 0.000 0.850 23 Q CB -0.276 28.395 28.738 -0.110 0.000 0.901 23 Q HN 0.232 nan 8.270 nan 0.000 0.429 24 N N -0.136 118.348 118.700 -0.359 0.000 2.188 24 N HA -0.076 4.664 4.740 0.001 0.000 0.184 24 N C 1.403 176.659 175.510 -0.423 0.000 1.018 24 N CA 1.322 53.942 53.050 -0.717 0.000 0.858 24 N CB -0.566 37.166 38.487 -1.258 0.000 0.989 24 N HN 0.396 nan 8.380 nan 0.000 0.426 25 A N 1.472 124.147 122.820 -0.241 0.000 1.902 25 A HA -0.151 4.169 4.320 0.001 0.000 0.217 25 A C 2.048 179.583 177.584 -0.081 0.000 1.181 25 A CA 1.361 53.327 52.037 -0.118 0.000 0.623 25 A CB -0.504 18.451 19.000 -0.075 0.000 0.818 25 A HN 0.321 nan 8.150 nan 0.000 0.443 26 E N -0.862 119.290 120.200 -0.079 0.000 2.118 26 E HA -0.152 4.198 4.350 0.001 0.000 0.195 26 E C 2.041 178.628 176.600 -0.021 0.000 0.992 26 E CA 1.617 57.993 56.400 -0.041 0.000 0.804 26 E CB -0.373 29.305 29.700 -0.037 0.000 0.741 26 E HN 0.594 nan 8.360 nan 0.000 0.458 27 T N 0.880 115.411 114.554 -0.038 0.000 2.777 27 T HA -0.109 4.241 4.350 0.001 0.000 0.266 27 T C 2.111 176.819 174.700 0.014 0.000 1.040 27 T CA 0.870 62.980 62.100 0.016 0.000 1.141 27 T CB -0.135 68.768 68.868 0.059 0.000 0.868 27 T HN -0.025 nan 8.240 nan 0.000 0.444 28 V N 1.563 121.454 119.914 -0.039 0.000 2.343 28 V HA -0.192 3.929 4.120 0.001 0.000 0.247 28 V C 2.620 178.772 176.094 0.096 0.000 1.051 28 V CA 1.660 63.888 62.300 -0.119 0.000 1.036 28 V CB -0.529 31.132 31.823 -0.269 0.000 0.654 28 V HN 0.405 nan 8.190 nan 0.000 0.451 29 R N -0.352 120.186 120.500 0.063 0.000 2.081 29 R HA -0.135 4.205 4.340 0.001 0.000 0.235 29 R C 2.527 178.904 176.300 0.128 0.000 1.131 29 R CA 1.456 57.608 56.100 0.086 0.000 0.960 29 R CB -0.377 29.935 30.300 0.021 0.000 0.856 29 R HN 0.471 nan 8.270 nan 0.000 0.436 30 R N -0.229 120.329 120.500 0.096 0.000 2.081 30 R HA -0.095 4.245 4.340 0.001 0.000 0.235 30 R C 2.402 178.792 176.300 0.150 0.000 1.131 30 R CA 1.399 57.562 56.100 0.105 0.000 0.960 30 R CB -0.448 29.902 30.300 0.083 0.000 0.856 30 R HN 0.342 nan 8.270 nan 0.000 0.436 31 G N -0.445 108.447 108.800 0.155 0.000 2.402 31 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 31 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 31 G C 0.994 176.009 174.900 0.192 0.000 1.162 31 G CA 0.434 45.643 45.100 0.182 0.000 0.777 31 G HN 0.259 nan 8.290 nan 0.000 0.539 32 Y N 1.324 121.686 120.300 0.103 0.000 2.181 32 Y HA -0.006 4.545 4.550 0.001 0.000 0.288 32 Y C 3.144 179.137 175.900 0.155 0.000 1.146 32 Y CA 1.073 59.241 58.100 0.112 0.000 1.164 32 Y CB -0.214 38.283 38.460 0.062 0.000 0.982 32 Y HN 0.266 nan 8.280 nan 0.000 0.515 33 A N -0.142 122.843 122.820 0.275 0.000 1.877 33 A HA -0.148 4.172 4.320 0.001 0.000 0.216 33 A C 2.412 180.092 177.584 0.160 0.000 1.186 33 A CA 1.857 54.003 52.037 0.182 0.000 0.620 33 A CB -1.244 17.832 19.000 0.128 0.000 0.822 33 A HN 0.404 nan 8.150 nan 0.000 0.443 34 A N -1.391 121.531 122.820 0.170 0.000 1.930 34 A HA 0.019 4.340 4.320 0.001 0.000 0.217 34 A C 2.031 179.700 177.584 0.142 0.000 1.175 34 A CA 1.461 53.588 52.037 0.151 0.000 0.627 34 A CB -0.679 18.428 19.000 0.177 0.000 0.815 34 A HN 0.663 nan 8.150 nan 0.000 0.443 35 F N 1.478 121.440 119.950 0.021 0.000 2.075 35 F HA -0.205 4.322 4.527 0.001 0.000 0.297 35 F C 1.987 177.787 175.800 0.000 0.000 1.113 35 F CA 2.126 60.083 58.000 -0.072 0.000 1.218 35 F CB -0.211 38.638 39.000 -0.253 0.000 0.984 35 F HN 0.196 nan 8.300 nan 0.000 0.472 36 N N 0.003 118.791 118.700 0.147 0.000 2.309 36 N HA -0.129 4.611 4.740 0.001 0.000 0.182 36 N C 1.848 177.344 175.510 -0.024 0.000 1.018 36 N CA 1.418 54.515 53.050 0.079 0.000 0.876 36 N CB -0.444 38.157 38.487 0.189 0.000 0.972 36 N HN 0.453 nan 8.380 nan 0.000 0.434 37 S N -1.382 114.313 115.700 -0.008 0.000 2.556 37 S HA 0.268 4.739 4.470 0.001 0.000 0.216 37 S C 1.269 175.846 174.600 -0.039 0.000 0.970 37 S CA 0.370 58.565 58.200 -0.009 0.000 0.912 37 S CB 0.314 63.529 63.200 0.025 0.000 0.790 37 S HN 0.325 nan 8.310 nan 0.000 0.504 38 G N 1.803 110.544 108.800 -0.098 0.000 2.160 38 G HA2 -0.252 3.708 3.960 0.001 0.000 0.251 38 G HA3 -0.252 3.708 3.960 0.001 0.000 0.251 38 G C -0.245 174.651 174.900 -0.007 0.000 1.008 38 G CA 0.166 45.212 45.100 -0.090 0.000 0.724 38 G HN 0.660 nan 8.290 nan 0.000 0.514 39 D N 0.456 120.875 120.400 0.031 0.000 2.522 39 D HA 0.407 5.047 4.640 0.001 0.000 0.218 39 D C 1.809 178.177 176.300 0.113 0.000 1.149 39 D CA -0.703 53.334 54.000 0.062 0.000 0.981 39 D CB -0.073 40.765 40.800 0.064 0.000 1.041 39 D HN 0.102 nan 8.370 nan 0.000 0.518 40 M N 2.027 121.691 119.600 0.107 0.000 2.419 40 M HA -0.027 4.454 4.480 0.001 0.000 0.264 40 M C 1.809 178.129 176.300 0.034 0.000 1.082 40 M CA 0.699 56.092 55.300 0.156 0.000 1.119 40 M CB -0.503 32.183 32.600 0.144 0.000 1.398 40 M HN 0.299 nan 8.290 nan 0.000 0.453 41 K N 0.356 120.767 120.400 0.019 0.000 2.026 41 K HA -0.113 4.207 4.320 0.001 0.000 0.208 41 K C 1.889 178.511 176.600 0.037 0.000 1.048 41 K CA 1.862 58.148 56.287 -0.002 0.000 0.929 41 K CB 0.027 32.530 32.500 0.004 0.000 0.713 41 K HN 0.185 nan 8.250 nan 0.000 0.439 42 T N 1.406 116.008 114.554 0.079 0.000 2.708 42 T HA -0.128 4.222 4.350 0.001 0.000 0.266 42 T C 1.579 176.387 174.700 0.180 0.000 1.037 42 T CA 1.114 63.280 62.100 0.110 0.000 1.146 42 T CB -0.215 68.720 68.868 0.112 0.000 0.865 42 T HN 0.077 nan 8.240 nan 0.000 0.435 43 L N 1.280 122.657 121.223 0.257 0.000 2.081 43 L HA -0.120 4.221 4.340 0.001 0.000 0.212 43 L C 2.590 179.762 176.870 0.503 0.000 1.080 43 L CA 1.758 56.890 54.840 0.486 0.000 0.754 43 L CB -1.333 41.115 42.059 0.648 0.000 0.893 43 L HN 0.251 nan 8.230 nan 0.000 0.433 44 T N -0.851 113.768 114.554 0.107 0.000 2.665 44 T HA -0.245 4.105 4.350 0.001 0.000 0.268 44 T C 1.708 176.474 174.700 0.109 0.000 1.035 44 T CA 1.770 63.845 62.100 -0.042 0.000 1.151 44 T CB -0.200 68.563 68.868 -0.175 0.000 0.862 44 T HN 0.428 nan 8.240 nan 0.000 0.438 45 E N 0.479 120.746 120.200 0.111 0.000 2.209 45 E HA -0.042 4.308 4.350 0.001 0.000 0.196 45 E C 1.876 178.567 176.600 0.151 0.000 0.993 45 E CA 0.768 57.232 56.400 0.107 0.000 0.819 45 E CB -0.186 29.565 29.700 0.086 0.000 0.745 45 E HN 0.468 nan 8.360 nan 0.000 0.477 46 L N -0.585 120.775 121.223 0.228 0.000 2.509 46 L HA 0.150 4.490 4.340 0.001 0.000 0.222 46 L C 0.147 177.060 176.870 0.071 0.000 1.123 46 L CA -0.121 54.814 54.840 0.159 0.000 0.856 46 L CB 0.197 42.346 42.059 0.149 0.000 0.985 46 L HN -0.022 nan 8.230 nan 0.000 0.456 47 F N 0.034 120.084 119.950 0.167 0.000 2.469 47 F HA 0.258 4.785 4.527 0.000 0.000 0.332 47 F C 0.694 176.557 175.800 0.105 0.000 1.103 47 F CA -0.931 57.168 58.000 0.164 0.000 0.979 47 F CB 1.238 40.389 39.000 0.252 0.000 1.137 47 F HN -0.151 nan 8.300 nan 0.000 0.463 48 D N 3.213 123.763 120.400 0.250 0.000 2.414 48 D HA -0.055 4.585 4.640 0.001 0.000 0.242 48 D C 1.134 177.540 176.300 0.176 0.000 1.129 48 D CA 0.092 54.193 54.000 0.168 0.000 0.885 48 D CB 1.076 41.952 40.800 0.126 0.000 1.198 48 D HN 0.768 nan 8.370 nan 0.000 0.437 49 E N 3.072 123.335 120.200 0.106 0.000 2.209 49 E HA -0.250 4.100 4.350 0.001 0.000 0.196 49 E C 0.316 176.954 176.600 0.064 0.000 0.993 49 E CA 1.229 57.670 56.400 0.068 0.000 0.819 49 E CB -0.410 29.310 29.700 0.033 0.000 0.745 49 E HN 0.446 nan 8.360 nan 0.000 0.477 50 N N 0.584 119.329 118.700 0.075 0.000 2.251 50 N HA 0.258 4.998 4.740 0.001 0.000 0.217 50 N C -0.276 175.286 175.510 0.087 0.000 1.124 50 N CA 0.111 53.199 53.050 0.064 0.000 0.843 50 N CB 0.834 39.352 38.487 0.051 0.000 1.024 50 N HN 0.250 nan 8.380 nan 0.000 0.501 51 A N 0.172 123.076 122.820 0.140 0.000 2.466 51 A HA 0.379 4.699 4.320 0.001 0.000 0.238 51 A C 0.311 177.973 177.584 0.131 0.000 1.074 51 A CA 0.272 52.426 52.037 0.195 0.000 0.774 51 A CB 0.383 19.626 19.000 0.405 0.000 1.015 51 A HN 0.171 nan 8.150 nan 0.000 0.498 52 S N 0.678 116.443 115.700 0.108 0.000 2.568 52 S HA 0.619 5.089 4.470 0.001 0.000 0.302 52 S C -1.043 173.564 174.600 0.013 0.000 1.082 52 S CA -0.389 57.795 58.200 -0.026 0.000 1.009 52 S CB 1.145 64.237 63.200 -0.180 0.000 1.069 52 S HN 0.706 nan 8.310 nan 0.000 0.500 53 W N 3.356 124.451 121.300 -0.341 0.000 2.683 53 W HA 0.376 5.036 4.660 0.000 0.000 0.329 53 W C -1.365 174.978 176.519 -0.293 0.000 1.037 53 W CA -0.336 56.864 57.345 -0.241 0.000 1.232 53 W CB 1.110 30.462 29.460 -0.180 0.000 1.390 53 W HN 0.708 nan 8.180 nan 0.000 0.465 54 H N 3.977 122.889 119.070 -0.263 0.000 2.595 54 H HA 0.269 4.825 4.556 0.000 0.000 0.313 54 H C -0.503 174.736 175.328 -0.149 0.000 1.023 54 H CA -0.296 55.653 56.048 -0.164 0.000 1.218 54 H CB 1.677 31.303 29.762 -0.227 0.000 1.403 54 H HN 0.003 nan 8.280 nan 0.000 0.477 55 T N 6.699 121.365 114.554 0.186 0.000 2.758 55 T HA 0.248 4.599 4.350 0.001 0.000 0.285 55 T C -2.098 172.721 174.700 0.198 0.000 0.981 55 T CA -1.342 60.916 62.100 0.264 0.000 0.965 55 T CB 1.876 71.050 68.868 0.510 0.000 0.927 55 T HN 0.441 nan 8.240 nan 0.000 0.448 56 P HA 0.616 nan 4.420 nan 0.000 0.277 56 P C 0.451 177.879 177.300 0.213 0.000 1.271 56 P CA 0.113 63.278 63.100 0.108 0.000 0.795 56 P CB 0.713 32.429 31.700 0.027 0.000 1.101 57 G N 0.283 109.187 108.800 0.174 0.000 2.526 57 G HA2 -0.162 3.799 3.960 0.001 0.000 0.250 57 G HA3 -0.162 3.799 3.960 0.001 0.000 0.250 57 G C -0.150 174.868 174.900 0.196 0.000 1.289 57 G CA -0.466 44.770 45.100 0.227 0.000 0.947 57 G HN 0.537 nan 8.290 nan 0.000 0.517 58 R N -0.035 120.589 120.500 0.208 0.000 2.565 58 R HA 0.402 4.742 4.340 0.001 0.000 0.347 58 R C 1.411 177.794 176.300 0.138 0.000 1.010 58 R CA 0.536 56.725 56.100 0.148 0.000 1.126 58 R CB 0.658 31.034 30.300 0.127 0.000 1.331 58 R HN 0.840 nan 8.270 nan 0.000 0.552 59 S N -0.380 115.421 115.700 0.168 0.000 2.634 59 S HA 0.122 4.593 4.470 0.001 0.000 0.261 59 S C 1.061 175.712 174.600 0.086 0.000 1.271 59 S CA -0.570 57.708 58.200 0.130 0.000 0.985 59 S CB 1.678 64.960 63.200 0.136 0.000 0.968 59 S HN 0.203 nan 8.310 nan 0.000 0.568 60 R N -0.447 120.086 120.500 0.056 0.000 2.237 60 R HA 0.032 4.373 4.340 0.001 0.000 0.219 60 R C 1.325 177.632 176.300 0.011 0.000 1.080 60 R CA 1.328 57.447 56.100 0.033 0.000 0.995 60 R CB -0.641 29.674 30.300 0.025 0.000 0.875 60 R HN 0.825 nan 8.270 nan 0.000 0.462 61 I N -2.634 117.912 120.570 -0.040 0.000 3.928 61 I HA 0.359 4.530 4.170 0.001 0.000 0.335 61 I C 0.353 176.581 176.117 0.186 0.000 1.325 61 I CA -0.699 60.580 61.300 -0.036 0.000 1.107 61 I CB 0.106 37.913 38.000 -0.323 0.000 1.014 61 I HN -0.131 nan 8.210 nan 0.000 0.400 62 A N 1.046 123.980 122.820 0.191 0.000 2.406 62 A HA 0.743 5.063 4.320 0.001 0.000 0.243 62 A C 0.812 178.472 177.584 0.127 0.000 1.082 62 A CA 0.601 52.775 52.037 0.228 0.000 0.786 62 A CB -0.677 18.432 19.000 0.181 0.000 1.029 62 A HN 1.145 nan 8.150 nan 0.000 0.495 63 G N -0.196 108.637 108.800 0.054 0.000 2.343 63 G HA2 0.301 4.261 3.960 0.001 0.000 0.465 63 G HA3 0.301 4.261 3.960 0.001 0.000 0.465 63 G C -1.360 173.403 174.900 -0.229 0.000 1.282 63 G CA -0.121 44.894 45.100 -0.143 0.000 0.996 63 G HN 1.007 nan 8.290 nan 0.000 0.521 64 D N 0.227 120.477 120.400 -0.249 0.000 2.380 64 D HA 0.489 5.129 4.640 0.001 0.000 0.230 64 D C -0.115 175.949 176.300 -0.394 0.000 1.154 64 D CA -0.220 53.653 54.000 -0.212 0.000 0.859 64 D CB -0.014 40.772 40.800 -0.023 0.000 1.045 64 D HN 0.438 nan 8.370 nan 0.000 0.495 65 H N 2.470 121.477 119.070 -0.106 0.000 2.820 65 H HA 0.253 4.809 4.556 0.001 0.000 0.278 65 H C -0.161 175.091 175.328 -0.126 0.000 1.142 65 H CA -0.599 55.386 56.048 -0.105 0.000 1.346 65 H CB 0.847 30.540 29.762 -0.116 0.000 1.438 65 H HN 0.055 nan 8.280 nan 0.000 0.473 66 K N 2.702 123.083 120.400 -0.032 0.000 2.211 66 K HA 0.526 4.846 4.320 0.001 0.000 0.275 66 K C -0.087 176.506 176.600 -0.012 0.000 1.024 66 K CA -0.012 56.257 56.287 -0.030 0.000 0.887 66 K CB 0.671 33.155 32.500 -0.027 0.000 1.084 66 K HN 0.847 nan 8.250 nan 0.000 0.463 67 G N 3.126 111.925 108.800 -0.002 0.000 2.911 67 G HA2 -0.163 3.797 3.960 0.001 0.000 0.686 67 G HA3 -0.163 3.797 3.960 0.001 0.000 0.686 67 G C 0.175 175.064 174.900 -0.019 0.000 1.136 67 G CA -0.149 44.951 45.100 -0.000 0.000 0.764 67 G HN 0.712 nan 8.290 nan 0.000 0.626 68 R N 1.044 121.549 120.500 0.007 0.000 2.117 68 R HA -0.187 4.154 4.340 0.001 0.000 0.243 68 R C 2.673 178.962 176.300 -0.019 0.000 1.143 68 R CA 2.334 58.434 56.100 0.001 0.000 0.968 68 R CB -0.165 30.160 30.300 0.041 0.000 0.863 68 R HN 0.773 nan 8.270 nan 0.000 0.444 69 E N 0.530 120.700 120.200 -0.050 0.000 2.118 69 E HA -0.197 4.153 4.350 0.001 0.000 0.195 69 E C 1.606 178.149 176.600 -0.094 0.000 0.992 69 E CA 1.623 57.984 56.400 -0.064 0.000 0.804 69 E CB -0.370 29.292 29.700 -0.063 0.000 0.741 69 E HN 0.445 nan 8.360 nan 0.000 0.458 70 A N 1.427 124.183 122.820 -0.108 0.000 1.968 70 A HA 0.044 4.364 4.320 0.001 0.000 0.217 70 A C 2.457 179.853 177.584 -0.313 0.000 1.169 70 A CA 0.969 52.924 52.037 -0.136 0.000 0.638 70 A CB -0.506 18.472 19.000 -0.036 0.000 0.812 70 A HN 0.253 nan 8.150 nan 0.000 0.446 71 I N -1.786 118.548 120.570 -0.392 0.000 2.142 71 I HA -0.241 3.929 4.170 0.001 0.000 0.240 71 I C 2.192 177.529 176.117 -1.299 0.000 1.078 71 I CA 1.510 62.267 61.300 -0.904 0.000 1.343 71 I CB -0.452 36.974 38.000 -0.958 0.000 1.046 71 I HN 0.298 nan 8.210 nan 0.000 0.405 72 F N 0.920 120.364 119.950 -0.843 0.000 2.293 72 F HA -0.125 4.402 4.527 0.000 0.000 0.300 72 F C 2.571 178.122 175.800 -0.415 0.000 1.086 72 F CA 1.097 58.731 58.000 -0.611 0.000 1.375 72 F CB -0.504 38.272 39.000 -0.374 0.000 1.045 72 F HN -0.001 nan 8.300 nan 0.000 0.516 73 A N -0.388 122.267 122.820 -0.276 0.000 1.902 73 A HA -0.278 4.042 4.320 0.001 0.000 0.217 73 A C 2.064 179.404 177.584 -0.406 0.000 1.181 73 A CA 1.845 53.724 52.037 -0.263 0.000 0.623 73 A CB -0.829 18.038 19.000 -0.222 0.000 0.818 73 A HN 0.361 nan 8.150 nan 0.000 0.443 74 Q N -0.777 118.634 119.800 -0.648 0.000 2.002 74 Q HA -0.174 4.166 4.340 0.001 0.000 0.204 74 Q C 1.687 177.200 176.000 -0.811 0.000 0.988 74 Q CA 2.144 57.438 55.803 -0.848 0.000 0.843 74 Q CB -0.569 27.527 28.738 -1.071 0.000 0.908 74 Q HN 0.545 nan 8.270 nan 0.000 0.420 75 F N -0.200 119.233 119.950 -0.862 0.000 2.120 75 F HA -0.061 4.467 4.527 0.001 0.000 0.300 75 F C 2.287 177.897 175.800 -0.318 0.000 1.095 75 F CA 1.251 58.905 58.000 -0.577 0.000 1.249 75 F CB -1.504 37.207 39.000 -0.483 0.000 0.995 75 F HN 0.306 nan 8.300 nan 0.000 0.480 76 G N -0.397 108.343 108.800 -0.099 0.000 2.432 76 G HA2 -0.231 3.729 3.960 0.001 0.000 0.219 76 G HA3 -0.231 3.729 3.960 0.001 0.000 0.219 76 G C 1.940 176.803 174.900 -0.062 0.000 1.135 76 G CA 0.493 45.556 45.100 -0.062 0.000 0.767 76 G HN 0.270 nan 8.290 nan 0.000 0.550 77 R N -1.044 119.372 120.500 -0.140 0.000 2.090 77 R HA -0.005 4.336 4.340 0.001 0.000 0.228 77 R C 2.292 178.647 176.300 0.092 0.000 1.110 77 R CA 0.873 56.928 56.100 -0.075 0.000 0.973 77 R CB -0.417 29.768 30.300 -0.193 0.000 0.869 77 R HN 0.337 nan 8.270 nan 0.000 0.440 78 Y N 0.397 120.628 120.300 -0.115 0.000 2.081 78 Y HA -0.166 4.385 4.550 0.001 0.000 0.280 78 Y C 2.600 178.491 175.900 -0.015 0.000 1.163 78 Y CA 1.327 59.309 58.100 -0.198 0.000 1.135 78 Y CB -1.265 36.834 38.460 -0.601 0.000 0.970 78 Y HN 0.145 nan 8.280 nan 0.000 0.498 79 G N -1.013 107.876 108.800 0.147 0.000 2.395 79 G HA2 -0.086 3.875 3.960 0.001 0.000 0.214 79 G HA3 -0.086 3.875 3.960 0.001 0.000 0.214 79 G C 2.078 177.057 174.900 0.131 0.000 1.177 79 G CA 0.752 45.928 45.100 0.127 0.000 0.794 79 G HN 0.539 nan 8.290 nan 0.000 0.532 80 G N 0.777 109.634 108.800 0.095 0.000 2.446 80 G HA2 -0.168 3.793 3.960 0.001 0.000 0.217 80 G HA3 -0.168 3.793 3.960 0.001 0.000 0.217 80 G C 1.506 176.472 174.900 0.109 0.000 1.168 80 G CA 0.942 46.088 45.100 0.077 0.000 0.771 80 G HN 0.523 nan 8.290 nan 0.000 0.551 81 E N -0.036 120.270 120.200 0.176 0.000 2.502 81 E HA 0.012 4.363 4.350 0.001 0.000 0.194 81 E C 1.599 178.302 176.600 0.172 0.000 1.062 81 E CA 0.920 57.438 56.400 0.198 0.000 0.867 81 E CB 0.117 30.019 29.700 0.337 0.000 0.888 81 E HN 0.574 nan 8.360 nan 0.000 0.510 82 T N -3.601 111.073 114.554 0.199 0.000 3.288 82 T HA 0.320 4.670 4.350 0.001 0.000 0.293 82 T C 1.150 175.933 174.700 0.140 0.000 1.008 82 T CA 0.035 62.246 62.100 0.185 0.000 0.929 82 T CB 0.702 69.771 68.868 0.335 0.000 1.152 82 T HN 0.114 nan 8.240 nan 0.000 0.517 83 G N 1.047 109.909 108.800 0.102 0.000 2.283 83 G HA2 0.098 4.058 3.960 0.001 0.000 0.280 83 G HA3 0.098 4.058 3.960 0.001 0.000 0.280 83 G C 1.189 176.136 174.900 0.079 0.000 1.029 83 G CA 0.356 45.499 45.100 0.072 0.000 0.840 83 G HN 1.889 nan 8.290 nan 0.000 0.505 84 G N -1.799 107.062 108.800 0.102 0.000 2.168 84 G HA2 -0.119 3.842 3.960 0.001 0.000 0.257 84 G HA3 -0.119 3.842 3.960 0.001 0.000 0.257 84 G C 1.422 176.390 174.900 0.114 0.000 0.997 84 G CA 1.823 46.979 45.100 0.093 0.000 0.708 84 G HN 2.207 nan 8.290 nan 0.000 0.520 85 T N -2.760 111.882 114.554 0.147 0.000 3.043 85 T HA 0.290 4.640 4.350 0.001 0.000 0.263 85 T C 1.180 175.984 174.700 0.175 0.000 1.094 85 T CA 0.501 62.679 62.100 0.130 0.000 1.127 85 T CB 0.088 69.020 68.868 0.107 0.000 0.905 85 T HN 0.685 nan 8.240 nan 0.000 0.490 86 F N 3.217 123.235 119.950 0.113 0.000 2.602 86 F HA 0.315 4.842 4.527 0.001 0.000 0.385 86 F C 0.271 176.178 175.800 0.178 0.000 1.063 86 F CA 0.065 58.162 58.000 0.162 0.000 1.233 86 F CB 0.338 39.508 39.000 0.283 0.000 1.067 86 F HN -0.117 nan 8.300 nan 0.000 0.564 87 K N 5.062 125.404 120.400 -0.096 0.000 2.426 87 K HA 0.647 4.968 4.320 0.001 0.000 0.251 87 K C -1.337 175.240 176.600 -0.039 0.000 0.941 87 K CA -0.932 55.396 56.287 0.067 0.000 0.808 87 K CB 2.014 34.531 32.500 0.028 0.000 1.265 87 K HN 0.519 nan 8.250 nan 0.000 0.432 88 A N 2.072 124.998 122.820 0.177 0.000 2.328 88 A HA 0.416 4.737 4.320 0.001 0.000 0.318 88 A C -0.443 177.243 177.584 0.170 0.000 1.347 88 A CA -0.672 51.415 52.037 0.082 0.000 0.842 88 A CB 0.268 19.197 19.000 -0.119 0.000 1.148 88 A HN 0.313 nan 8.150 nan 0.000 0.499 89 V N 4.129 124.122 119.914 0.133 0.000 2.387 89 V HA 0.092 4.212 4.120 0.001 0.000 0.260 89 V C 0.210 176.329 176.094 0.041 0.000 1.054 89 V CA -0.236 62.110 62.300 0.076 0.000 0.967 89 V CB 0.510 32.356 31.823 0.038 0.000 1.036 89 V HN 0.763 nan 8.190 nan 0.000 0.481 90 L N 6.107 127.281 121.223 -0.081 0.000 2.360 90 L HA 0.290 4.630 4.340 0.001 0.000 0.276 90 L C 0.641 177.376 176.870 -0.226 0.000 1.121 90 L CA 0.790 55.464 54.840 -0.276 0.000 0.845 90 L CB 0.592 42.322 42.059 -0.549 0.000 1.143 90 L HN 0.547 nan 8.230 nan 0.000 0.452 91 L N 4.198 125.274 121.223 -0.245 0.000 2.433 91 L HA 0.287 4.627 4.340 0.001 0.000 0.200 91 L C 0.084 176.492 176.870 -0.769 0.000 1.059 91 L CA -0.134 54.438 54.840 -0.446 0.000 0.835 91 L CB 0.011 41.864 42.059 -0.343 0.000 1.076 91 L HN 0.583 nan 8.230 nan 0.000 0.481 92 H N -1.078 117.947 119.070 -0.075 0.000 3.012 92 H HA 0.487 5.043 4.556 0.000 0.000 0.367 92 H C -1.329 173.967 175.328 -0.052 0.000 1.211 92 H CA -0.562 55.451 56.048 -0.059 0.000 1.139 92 H CB 2.624 32.361 29.762 -0.042 0.000 1.838 92 H HN -0.315 nan 8.280 nan 0.000 0.550 93 V N 3.529 123.496 119.914 0.088 0.000 2.444 93 V HA 0.292 4.413 4.120 0.001 0.000 0.294 93 V C -0.512 175.617 176.094 0.059 0.000 1.022 93 V CA -0.622 61.714 62.300 0.059 0.000 0.850 93 V CB 1.546 33.376 31.823 0.012 0.000 0.992 93 V HN 0.360 nan 8.190 nan 0.000 0.426 94 L N 4.881 126.145 121.223 0.067 0.000 2.333 94 L HA 0.706 5.047 4.340 0.001 0.000 0.269 94 L C -0.119 176.780 176.870 0.047 0.000 1.010 94 L CA -0.380 54.484 54.840 0.040 0.000 0.818 94 L CB 1.875 43.948 42.059 0.023 0.000 1.306 94 L HN 0.520 nan 8.230 nan 0.000 0.430 95 K N 0.036 120.449 120.400 0.021 0.000 2.426 95 K HA 0.683 5.004 4.320 0.001 0.000 0.251 95 K C -0.953 175.653 176.600 0.009 0.000 0.941 95 K CA -0.727 55.569 56.287 0.014 0.000 0.808 95 K CB 2.272 34.763 32.500 -0.015 0.000 1.265 95 K HN 0.703 nan 8.250 nan 0.000 0.432 96 S N 0.020 115.730 115.700 0.016 0.000 2.687 96 S HA 0.229 4.699 4.470 0.001 0.000 0.283 96 S C 0.299 174.898 174.600 -0.002 0.000 1.170 96 S CA -0.636 57.570 58.200 0.009 0.000 1.008 96 S CB 1.122 64.333 63.200 0.019 0.000 1.026 96 S HN 0.521 nan 8.310 nan 0.000 0.541 97 D N 1.149 121.547 120.400 -0.004 0.000 2.178 97 D HA -0.092 4.549 4.640 0.001 0.000 0.201 97 D C 1.121 177.415 176.300 -0.009 0.000 0.980 97 D CA 1.523 55.517 54.000 -0.010 0.000 0.842 97 D CB -0.432 40.363 40.800 -0.008 0.000 0.948 97 D HN 0.868 nan 8.370 nan 0.000 0.472 98 D N -0.810 119.591 120.400 0.002 0.000 2.324 98 D HA 0.099 4.740 4.640 0.001 0.000 0.235 98 D C 1.454 177.762 176.300 0.014 0.000 1.095 98 D CA 0.717 54.723 54.000 0.010 0.000 0.871 98 D CB -0.186 40.626 40.800 0.021 0.000 0.906 98 D HN 0.215 nan 8.370 nan 0.000 0.522 99 G N 0.110 108.906 108.800 -0.007 0.000 2.176 99 G HA2 -0.348 3.612 3.960 0.001 0.000 0.253 99 G HA3 -0.348 3.612 3.960 0.001 0.000 0.253 99 G C 0.418 175.339 174.900 0.033 0.000 0.979 99 G CA -0.056 45.015 45.100 -0.048 0.000 0.641 99 G HN 0.541 nan 8.290 nan 0.000 0.530 100 R N -0.215 120.357 120.500 0.120 0.000 2.679 100 R HA 0.472 4.812 4.340 0.001 0.000 0.268 100 R C -0.032 176.386 176.300 0.197 0.000 1.044 100 R CA 0.543 56.773 56.100 0.216 0.000 1.105 100 R CB 0.594 30.976 30.300 0.137 0.000 0.989 100 R HN 0.159 nan 8.270 nan 0.000 0.447 101 V N 5.032 125.148 119.914 0.337 0.000 2.841 101 V HA 0.428 4.548 4.120 0.001 0.000 0.310 101 V C -0.349 175.980 176.094 0.391 0.000 1.090 101 V CA -0.736 61.743 62.300 0.300 0.000 0.930 101 V CB 2.137 34.140 31.823 0.300 0.000 1.014 101 V HN 0.618 nan 8.190 nan 0.000 0.425 102 I N 2.440 123.177 120.570 0.278 0.000 2.474 102 I HA 0.658 4.828 4.170 0.001 0.000 0.294 102 I C 0.633 176.950 176.117 0.334 0.000 1.005 102 I CA -0.418 61.059 61.300 0.294 0.000 1.113 102 I CB 2.075 40.138 38.000 0.106 0.000 1.289 102 I HN 0.759 nan 8.210 nan 0.000 0.436 103 G N 6.969 116.078 108.800 0.514 0.000 2.335 103 G HA2 0.643 4.603 3.960 0.001 0.000 0.314 103 G HA3 0.643 4.603 3.960 0.001 0.000 0.314 103 G C -0.559 174.518 174.900 0.295 0.000 1.129 103 G CA -0.422 44.939 45.100 0.436 0.000 0.912 103 G HN 0.467 nan 8.290 nan 0.000 0.443 104 I N 4.075 124.732 120.570 0.145 0.000 2.331 104 I HA 0.392 4.563 4.170 0.001 0.000 0.292 104 I C 0.348 176.505 176.117 0.068 0.000 0.998 104 I CA -0.715 60.628 61.300 0.072 0.000 1.267 104 I CB 1.041 39.105 38.000 0.106 0.000 1.386 104 I HN 0.663 nan 8.210 nan 0.000 0.476 105 H N 5.693 124.786 119.070 0.038 0.000 2.966 105 H HA 0.604 5.161 4.556 0.000 0.000 0.330 105 H C -1.378 173.976 175.328 0.043 0.000 1.292 105 H CA -1.299 54.768 56.048 0.031 0.000 1.127 105 H CB 1.797 31.651 29.762 0.153 0.000 1.863 105 H HN 0.466 nan 8.280 nan 0.000 0.543 106 R N 1.301 121.923 120.500 0.203 0.000 2.494 106 R HA 0.309 4.649 4.340 0.001 0.000 0.305 106 R C -0.945 175.505 176.300 0.249 0.000 0.959 106 R CA -0.761 55.424 56.100 0.141 0.000 0.864 106 R CB 1.674 32.005 30.300 0.052 0.000 1.159 106 R HN 0.640 nan 8.270 nan 0.000 0.446 107 N N 0.877 119.701 118.700 0.205 0.000 2.426 107 N HA 0.230 4.970 4.740 0.001 0.000 0.275 107 N C -0.668 174.733 175.510 -0.182 0.000 1.019 107 N CA -0.184 52.852 53.050 -0.024 0.000 0.941 107 N CB 1.615 40.137 38.487 0.057 0.000 1.123 107 N HN 0.501 nan 8.380 nan 0.000 0.486 108 T N -0.699 113.673 114.554 -0.304 0.000 2.908 108 T HA 0.907 5.258 4.350 0.001 0.000 0.290 108 T C -0.625 173.859 174.700 -0.361 0.000 1.034 108 T CA -0.843 61.088 62.100 -0.281 0.000 1.010 108 T CB 2.007 70.789 68.868 -0.144 0.000 1.068 108 T HN 0.560 nan 8.240 nan 0.000 0.481 109 A N 1.514 124.145 122.820 -0.315 0.000 2.522 109 A HA 0.695 5.015 4.320 0.001 0.000 0.291 109 A C -1.750 175.821 177.584 -0.022 0.000 1.039 109 A CA -1.112 50.833 52.037 -0.154 0.000 0.643 109 A CB 0.925 19.841 19.000 -0.140 0.000 1.310 109 A HN 0.881 nan 8.150 nan 0.000 0.436 110 E N -0.166 120.141 120.200 0.177 0.000 2.266 110 E HA 0.718 5.068 4.350 0.001 0.000 0.268 110 E C -0.807 175.915 176.600 0.203 0.000 0.879 110 E CA -0.790 55.745 56.400 0.225 0.000 0.762 110 E CB 2.714 32.473 29.700 0.098 0.000 1.199 110 E HN 0.529 nan 8.360 nan 0.000 0.422 111 R N 1.108 121.626 120.500 0.030 0.000 2.549 111 R HA 0.346 4.686 4.340 0.001 0.000 0.291 111 R C -0.476 175.693 176.300 -0.218 0.000 1.164 111 R CA 0.008 55.978 56.100 -0.216 0.000 0.973 111 R CB 1.292 31.174 30.300 -0.698 0.000 1.210 111 R HN 0.811 nan 8.270 nan 0.000 0.422 112 G N 2.476 111.204 108.800 -0.120 0.000 2.386 112 G HA2 -0.205 3.755 3.960 0.001 0.000 0.295 112 G HA3 -0.205 3.755 3.960 0.001 0.000 0.295 112 G C 0.878 175.730 174.900 -0.080 0.000 0.979 112 G CA 0.853 45.895 45.100 -0.095 0.000 1.193 112 G HN 1.454 nan 8.290 nan 0.000 0.508 113 G N -1.042 107.730 108.800 -0.045 0.000 2.196 113 G HA2 -0.325 3.635 3.960 0.001 0.000 0.268 113 G HA3 -0.325 3.635 3.960 0.001 0.000 0.268 113 G C 0.528 175.417 174.900 -0.019 0.000 0.975 113 G CA 1.349 46.434 45.100 -0.026 0.000 0.648 113 G HN 1.068 nan 8.290 nan 0.000 0.538 114 K N -0.424 119.954 120.400 -0.037 0.000 2.118 114 K HA 0.689 5.009 4.320 0.001 0.000 0.254 114 K C -0.069 176.627 176.600 0.161 0.000 0.961 114 K CA -1.056 55.243 56.287 0.019 0.000 0.876 114 K CB 1.628 34.089 32.500 -0.065 0.000 1.077 114 K HN 0.103 nan 8.250 nan 0.000 0.440 115 R N 1.952 122.556 120.500 0.174 0.000 2.562 115 R HA 0.358 4.698 4.340 0.001 0.000 0.298 115 R C -1.675 174.627 176.300 0.003 0.000 0.961 115 R CA -0.911 55.258 56.100 0.116 0.000 0.881 115 R CB 0.664 30.984 30.300 0.034 0.000 1.159 115 R HN 0.537 nan 8.270 nan 0.000 0.450 116 L N 2.909 123.911 121.223 -0.367 0.000 2.309 116 L HA 0.582 4.922 4.340 0.001 0.000 0.282 116 L C -1.205 175.481 176.870 -0.306 0.000 1.036 116 L CA 0.207 54.663 54.840 -0.640 0.000 0.806 116 L CB 1.518 42.698 42.059 -1.465 0.000 1.220 116 L HN 0.736 nan 8.230 nan 0.000 0.429 117 D N 3.914 124.215 120.400 -0.165 0.000 2.362 117 D HA 0.395 5.035 4.640 0.001 0.000 0.232 117 D C -1.662 174.641 176.300 0.006 0.000 1.329 117 D CA -0.001 53.956 54.000 -0.071 0.000 0.944 117 D CB 1.136 41.910 40.800 -0.044 0.000 1.471 117 D HN 0.389 nan 8.370 nan 0.000 0.533 118 V N 0.375 120.320 119.914 0.053 0.000 3.007 118 V HA 1.031 5.151 4.120 0.001 0.000 0.311 118 V C 0.405 176.587 176.094 0.147 0.000 1.120 118 V CA -0.758 61.627 62.300 0.141 0.000 0.980 118 V CB 1.748 33.707 31.823 0.226 0.000 1.033 118 V HN 0.346 nan 8.190 nan 0.000 0.429 119 G N -0.057 108.824 108.800 0.135 0.000 2.412 119 G HA2 0.623 4.583 3.960 0.001 0.000 0.318 119 G HA3 0.623 4.583 3.960 0.001 0.000 0.318 119 G C -0.801 174.088 174.900 -0.019 0.000 1.146 119 G CA -0.316 44.797 45.100 0.023 0.000 0.882 119 G HN 1.433 nan 8.290 nan 0.000 0.501 120 C N 0.572 119.690 119.300 -0.303 0.000 2.985 120 C HA 0.612 5.072 4.460 0.001 0.000 0.332 120 C C -0.533 174.191 174.990 -0.444 0.000 1.164 120 C CA -0.786 57.916 59.018 -0.526 0.000 1.347 120 C CB 0.083 27.263 27.740 -0.934 0.000 1.764 120 C HN 0.840 nan 8.230 nan 0.000 0.489 121 C N 5.448 124.575 119.300 -0.289 0.000 2.298 121 C HA 0.578 5.038 4.460 0.001 0.000 0.323 121 C C -0.026 174.876 174.990 -0.146 0.000 1.284 121 C CA -0.497 58.421 59.018 -0.167 0.000 1.577 121 C CB -0.605 27.032 27.740 -0.171 0.000 2.249 121 C HN 0.725 nan 8.230 nan 0.000 0.497 122 I N 3.516 124.047 120.570 -0.065 0.000 2.315 122 I HA 0.281 4.451 4.170 0.001 0.000 0.291 122 I C -0.153 175.789 176.117 -0.293 0.000 1.006 122 I CA -0.199 60.944 61.300 -0.263 0.000 1.265 122 I CB 1.068 38.816 38.000 -0.421 0.000 1.387 122 I HN 0.318 nan 8.210 nan 0.000 0.475 123 V N 7.366 127.099 119.914 -0.301 0.000 2.432 123 V HA 0.243 4.364 4.120 0.001 0.000 0.271 123 V C -0.265 175.639 176.094 -0.316 0.000 1.046 123 V CA -0.200 61.994 62.300 -0.178 0.000 0.945 123 V CB 0.326 32.098 31.823 -0.085 0.000 0.992 123 V HN 0.352 nan 8.190 nan 0.000 0.471 124 F N 3.046 123.006 119.950 0.018 0.000 2.427 124 F HA 0.530 5.057 4.527 0.001 0.000 0.346 124 F C 0.639 176.429 175.800 -0.018 0.000 1.120 124 F CA -0.514 57.456 58.000 -0.051 0.000 1.033 124 F CB 1.320 40.335 39.000 0.024 0.000 1.126 124 F HN 0.449 nan 8.300 nan 0.000 0.462 125 E N 2.737 122.944 120.200 0.012 0.000 2.207 125 E HA 0.527 4.878 4.350 0.001 0.000 0.270 125 E C -1.419 175.058 176.600 -0.205 0.000 0.927 125 E CA -0.789 55.642 56.400 0.051 0.000 0.799 125 E CB 2.143 31.869 29.700 0.044 0.000 1.172 125 E HN 0.356 nan 8.360 nan 0.000 0.404 126 F N 1.292 121.291 119.950 0.081 0.000 2.522 126 F HA 0.429 4.956 4.527 0.001 0.000 0.324 126 F C 0.150 175.980 175.800 0.050 0.000 1.077 126 F CA -0.798 57.237 58.000 0.057 0.000 0.944 126 F CB 1.813 40.834 39.000 0.035 0.000 1.175 126 F HN 0.108 nan 8.300 nan 0.000 0.468 127 K N 2.305 122.818 120.400 0.188 0.000 2.545 127 K HA 0.281 4.602 4.320 0.001 0.000 0.252 127 K C -0.678 176.003 176.600 0.135 0.000 0.948 127 K CA -0.509 55.859 56.287 0.135 0.000 0.827 127 K CB 0.722 33.276 32.500 0.090 0.000 1.128 127 K HN 0.718 nan 8.250 nan 0.000 0.429 128 N N 2.934 121.703 118.700 0.114 0.000 2.727 128 N HA -0.218 4.523 4.740 0.001 0.000 0.249 128 N C 0.548 176.123 175.510 0.108 0.000 1.048 128 N CA 1.638 54.742 53.050 0.090 0.000 0.714 128 N CB -1.245 37.284 38.487 0.070 0.000 0.959 128 N HN 1.119 nan 8.380 nan 0.000 0.544 129 G N -1.499 107.392 108.800 0.151 0.000 2.179 129 G HA2 -0.369 3.592 3.960 0.001 0.000 0.260 129 G HA3 -0.369 3.592 3.960 0.001 0.000 0.260 129 G C 0.204 175.269 174.900 0.275 0.000 0.977 129 G CA 0.740 45.933 45.100 0.154 0.000 0.641 129 G HN 0.588 nan 8.290 nan 0.000 0.533 130 R N -0.520 120.133 120.500 0.254 0.000 2.787 130 R HA 0.597 4.937 4.340 0.001 0.000 0.271 130 R C 0.082 176.378 176.300 -0.006 0.000 0.993 130 R CA -0.860 55.334 56.100 0.157 0.000 0.993 130 R CB 1.970 32.331 30.300 0.100 0.000 1.155 130 R HN 0.050 nan 8.270 nan 0.000 0.486 131 V N 3.062 122.789 119.914 -0.312 0.000 2.521 131 V HA -0.032 4.088 4.120 0.001 0.000 0.286 131 V C 0.943 176.933 176.094 -0.173 0.000 1.034 131 V CA 0.534 62.476 62.300 -0.596 0.000 1.045 131 V CB 0.956 32.276 31.823 -0.839 0.000 0.974 131 V HN 0.667 nan 8.190 nan 0.000 0.480 132 I N 3.163 123.662 120.570 -0.119 0.000 3.708 132 I HA 0.328 4.498 4.170 0.001 0.000 0.302 132 I C 0.425 176.596 176.117 0.090 0.000 1.255 132 I CA 0.785 62.109 61.300 0.039 0.000 1.362 132 I CB 0.461 38.486 38.000 0.041 0.000 1.100 132 I HN 0.819 nan 8.210 nan 0.000 0.434 133 D N -0.875 119.557 120.400 0.053 0.000 2.937 133 D HA 0.592 5.232 4.640 0.001 0.000 0.215 133 D C -0.659 175.634 176.300 -0.011 0.000 1.274 133 D CA -0.337 53.714 54.000 0.084 0.000 0.869 133 D CB 1.509 42.360 40.800 0.085 0.000 1.675 133 D HN 0.129 nan 8.370 nan 0.000 0.538 134 G N 2.115 110.842 108.800 -0.122 0.000 2.566 134 G HA2 0.600 4.560 3.960 0.001 0.000 0.311 134 G HA3 0.600 4.560 3.960 0.001 0.000 0.311 134 G C -1.267 173.115 174.900 -0.863 0.000 1.322 134 G CA -0.781 43.874 45.100 -0.741 0.000 0.969 134 G HN 0.405 nan 8.290 nan 0.000 0.490 135 R N 2.074 122.129 120.500 -0.742 0.000 2.473 135 R HA 0.271 4.611 4.340 0.001 0.000 0.303 135 R C -0.673 175.308 176.300 -0.532 0.000 1.002 135 R CA -0.490 55.298 56.100 -0.519 0.000 0.884 135 R CB 1.329 31.450 30.300 -0.299 0.000 1.173 135 R HN 0.587 nan 8.270 nan 0.000 0.464 136 E N 2.653 122.494 120.200 -0.598 0.000 2.344 136 E HA 0.055 4.406 4.350 0.001 0.000 0.270 136 E C -1.010 175.212 176.600 -0.631 0.000 1.021 136 E CA 0.121 56.173 56.400 -0.579 0.000 0.887 136 E CB 0.667 30.035 29.700 -0.553 0.000 0.997 136 E HN 0.465 nan 8.360 nan 0.000 0.429 137 H N 2.631 121.356 119.070 -0.574 0.000 2.786 137 H HA 0.229 4.785 4.556 0.001 0.000 0.284 137 H C -1.008 174.035 175.328 -0.474 0.000 1.104 137 H CA -0.554 55.255 56.048 -0.398 0.000 1.339 137 H CB -0.031 29.582 29.762 -0.247 0.000 1.427 137 H HN 0.333 nan 8.280 nan 0.000 0.497 138 F N 1.052 120.917 119.950 -0.141 0.000 2.418 138 F HA 0.049 4.576 4.527 0.000 0.000 0.341 138 F C 1.422 177.195 175.800 -0.045 0.000 1.120 138 F CA -0.308 57.613 58.000 -0.131 0.000 1.232 138 F CB 0.567 39.436 39.000 -0.217 0.000 1.175 138 F HN 0.518 nan 8.300 nan 0.000 0.569 139 Y N 1.177 121.525 120.300 0.080 0.000 2.109 139 Y HA -0.109 4.442 4.550 0.001 0.000 0.281 139 Y C 1.284 177.190 175.900 0.010 0.000 1.113 139 Y CA 1.384 59.496 58.100 0.020 0.000 1.098 139 Y CB -0.112 38.351 38.460 0.006 0.000 0.996 139 Y HN 0.486 nan 8.280 nan 0.000 0.485 140 D N 1.089 121.559 120.400 0.118 0.000 2.522 140 D HA 0.054 4.694 4.640 0.001 0.000 0.218 140 D C 0.997 177.303 176.300 0.010 0.000 1.149 140 D CA -0.023 53.965 54.000 -0.021 0.000 0.981 140 D CB 0.317 41.192 40.800 0.126 0.000 1.041 140 D HN 0.362 nan 8.370 nan 0.000 0.518 141 L N 4.522 125.668 121.223 -0.127 0.000 2.131 141 L HA -0.160 4.181 4.340 0.001 0.000 0.210 141 L C 1.180 178.135 176.870 0.142 0.000 1.092 141 L CA 1.696 56.521 54.840 -0.026 0.000 0.759 141 L CB -0.680 41.315 42.059 -0.108 0.000 0.903 141 L HN 0.361 nan 8.230 nan 0.000 0.435 142 Y N -0.151 120.215 120.300 0.109 0.000 2.181 142 Y HA -0.122 4.428 4.550 0.000 0.000 0.288 142 Y C 2.638 178.613 175.900 0.124 0.000 1.146 142 Y CA 0.670 58.834 58.100 0.107 0.000 1.164 142 Y CB -1.680 36.819 38.460 0.065 0.000 0.982 142 Y HN 0.279 nan 8.280 nan 0.000 0.515 143 A N 0.388 123.365 122.820 0.261 0.000 1.902 143 A HA -0.219 4.101 4.320 0.001 0.000 0.217 143 A C 2.227 179.940 177.584 0.216 0.000 1.181 143 A CA 1.495 53.650 52.037 0.198 0.000 0.623 143 A CB -1.398 17.694 19.000 0.153 0.000 0.818 143 A HN 0.752 nan 8.150 nan 0.000 0.443 144 W N 1.061 122.353 121.300 -0.013 0.000 2.355 144 W HA -0.173 4.487 4.660 0.000 0.000 0.309 144 W C 1.057 177.703 176.519 0.212 0.000 1.206 144 W CA 1.997 59.320 57.345 -0.037 0.000 1.284 144 W CB -0.377 28.817 29.460 -0.443 0.000 1.145 144 W HN 0.386 nan 8.180 nan 0.000 0.502 145 D N 0.585 121.201 120.400 0.360 0.000 2.117 145 D HA -0.229 4.412 4.640 0.001 0.000 0.197 145 D C 1.858 178.258 176.300 0.167 0.000 0.987 145 D CA 2.079 56.239 54.000 0.267 0.000 0.829 145 D CB -0.558 40.422 40.800 0.301 0.000 0.961 145 D HN 0.226 nan 8.370 nan 0.000 0.460 146 E N 0.307 120.600 120.200 0.155 0.000 2.070 146 E HA -0.209 4.141 4.350 0.001 0.000 0.197 146 E C 1.930 178.549 176.600 0.032 0.000 1.004 146 E CA 0.922 57.375 56.400 0.089 0.000 0.805 146 E CB -0.727 29.031 29.700 0.096 0.000 0.744 146 E HN 0.294 nan 8.360 nan 0.000 0.451 147 F N -0.817 119.031 119.950 -0.170 0.000 2.161 147 F HA -0.126 4.401 4.527 0.000 0.000 0.300 147 F C 1.463 176.982 175.800 -0.468 0.000 1.089 147 F CA 1.788 59.566 58.000 -0.371 0.000 1.282 147 F CB -0.311 38.347 39.000 -0.569 0.000 1.010 147 F HN 0.107 nan 8.300 nan 0.000 0.485 148 W N 0.744 121.929 121.300 -0.193 0.000 3.139 148 W HA 0.169 4.830 4.660 0.001 0.000 0.260 148 W C 1.659 178.066 176.519 -0.187 0.000 1.312 148 W CA -0.370 56.814 57.345 -0.269 0.000 1.606 148 W CB -0.194 29.094 29.460 -0.287 0.000 1.118 148 W HN -0.314 nan 8.180 nan 0.000 0.675 149 R N 0.000 120.513 120.500 0.021 0.000 2.786 149 R HA 0.000 4.340 4.340 0.001 0.000 0.208 149 R CA 0.000 56.111 56.100 0.018 0.000 0.921 149 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535