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 2h6l_1_C DATA FIRST_RESID 2 DATA SEQUENCE KVFEFEVGKG FLLRLDYGKD LVRQIEEFLE EKGIHAAHIS AIGAVRSAVI DATA SEQUENCE GYYDQEKKEY VKKELXEPLE ILSLSGNVSX KDSKPFCHIH VLLGKDGEVY DATA SEQUENCE GGHLFSAEVF ACEVFVLPLS GEAPERAFDE QTGLFLWLE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.541 176.600 -0.098 0.000 0.988 2 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 2 K CB 0.000 32.558 32.500 0.097 0.000 1.064 3 V N 3.465 123.179 119.914 -0.333 0.000 2.487 3 V HA 0.577 4.697 4.120 0.000 0.000 0.298 3 V C -0.962 174.813 176.094 -0.532 0.000 1.028 3 V CA -0.749 61.402 62.300 -0.248 0.000 0.860 3 V CB 1.042 32.786 31.823 -0.132 0.000 0.991 3 V HN 0.565 nan 8.190 nan 0.000 0.427 4 F N 2.538 122.475 119.950 -0.022 0.000 2.427 4 F HA 0.518 5.045 4.527 0.000 0.000 0.348 4 F C 0.331 175.938 175.800 -0.321 0.000 1.125 4 F CA -0.498 57.379 58.000 -0.205 0.000 0.989 4 F CB 1.588 40.512 39.000 -0.126 0.000 1.165 4 F HN 0.471 nan 8.300 nan 0.000 0.442 5 E N 3.314 123.278 120.200 -0.394 0.000 2.231 5 E HA 0.669 5.019 4.350 0.000 0.000 0.277 5 E C -1.471 174.738 176.600 -0.652 0.000 0.999 5 E CA -0.305 55.907 56.400 -0.313 0.000 0.827 5 E CB 1.073 30.669 29.700 -0.174 0.000 1.101 5 E HN 0.457 nan 8.360 nan 0.000 0.393 6 F N 0.762 120.729 119.950 0.029 0.000 2.754 6 F HA 0.427 4.954 4.527 0.000 0.000 0.320 6 F C -0.212 175.595 175.800 0.013 0.000 1.156 6 F CA -0.915 57.095 58.000 0.017 0.000 0.950 6 F CB 1.712 40.719 39.000 0.010 0.000 1.388 6 F HN 0.328 nan 8.300 nan 0.000 0.485 7 E N 0.607 120.950 120.200 0.238 0.000 2.288 7 E HA 0.641 4.991 4.350 0.000 0.000 0.268 7 E C -1.546 175.117 176.600 0.106 0.000 0.885 7 E CA -1.029 55.447 56.400 0.126 0.000 0.767 7 E CB 3.012 32.760 29.700 0.081 0.000 1.220 7 E HN 0.459 nan 8.360 nan 0.000 0.427 8 V N -0.467 119.489 119.914 0.069 0.000 2.630 8 V HA 0.925 5.045 4.120 0.000 0.000 0.305 8 V C 0.242 176.353 176.094 0.029 0.000 1.046 8 V CA 0.117 62.444 62.300 0.045 0.000 0.934 8 V CB 1.457 33.307 31.823 0.045 0.000 1.003 8 V HN 0.849 nan 8.190 nan 0.000 0.451 9 G N 2.832 111.638 108.800 0.012 0.000 3.198 9 G HA2 0.219 4.179 3.960 0.000 0.000 0.212 9 G HA3 0.219 4.179 3.960 0.000 0.000 0.212 9 G C 0.165 175.042 174.900 -0.039 0.000 1.467 9 G CA -0.373 44.724 45.100 -0.005 0.000 0.740 9 G HN 0.636 nan 8.290 nan 0.000 0.930 10 K N 0.304 120.661 120.400 -0.072 0.000 2.109 10 K HA 0.690 5.010 4.320 0.000 0.000 0.243 10 K C 0.012 176.476 176.600 -0.227 0.000 1.006 10 K CA 0.364 56.531 56.287 -0.199 0.000 0.917 10 K CB 1.581 33.920 32.500 -0.268 0.000 1.081 10 K HN 0.430 nan 8.250 nan 0.000 0.468 11 G N 0.393 108.939 108.800 -0.422 0.000 2.733 11 G HA2 0.668 4.628 3.960 0.000 0.000 0.297 11 G HA3 0.668 4.628 3.960 0.000 0.000 0.297 11 G C -1.749 172.873 174.900 -0.463 0.000 1.422 11 G CA -0.511 44.458 45.100 -0.218 0.000 0.942 11 G HN 0.242 nan 8.290 nan 0.000 0.510 12 F N 0.123 120.123 119.950 0.084 0.000 2.578 12 F HA 0.632 5.159 4.527 0.000 0.000 0.311 12 F C -0.129 175.706 175.800 0.060 0.000 1.094 12 F CA -0.811 57.217 58.000 0.047 0.000 0.923 12 F CB 2.609 41.608 39.000 -0.003 0.000 1.230 12 F HN 0.185 nan 8.300 nan 0.000 0.450 13 L N 4.470 125.826 121.223 0.222 0.000 2.356 13 L HA 0.649 4.989 4.340 0.000 0.000 0.277 13 L C -1.138 175.732 176.870 0.000 0.000 0.996 13 L CA -0.637 54.284 54.840 0.134 0.000 0.822 13 L CB 1.810 43.936 42.059 0.112 0.000 1.256 13 L HN 0.483 nan 8.230 nan 0.000 0.413 14 L N 3.472 124.645 121.223 -0.082 0.000 2.354 14 L HA 0.624 4.964 4.340 0.000 0.000 0.269 14 L C -0.290 176.526 176.870 -0.090 0.000 1.005 14 L CA -0.726 54.016 54.840 -0.162 0.000 0.819 14 L CB 2.217 44.069 42.059 -0.344 0.000 1.311 14 L HN 0.543 nan 8.230 nan 0.000 0.423 15 R N 2.403 122.858 120.500 -0.075 0.000 2.275 15 R HA 0.492 4.832 4.340 0.000 0.000 0.326 15 R C -1.164 175.105 176.300 -0.051 0.000 0.973 15 R CA -0.778 55.294 56.100 -0.046 0.000 0.854 15 R CB 0.794 31.077 30.300 -0.029 0.000 1.156 15 R HN 0.431 nan 8.270 nan 0.000 0.487 16 L N 2.740 123.934 121.223 -0.048 0.000 2.464 16 L HA 0.155 4.495 4.340 0.000 0.000 0.264 16 L C 0.344 177.202 176.870 -0.019 0.000 1.199 16 L CA 0.461 55.276 54.840 -0.041 0.000 0.818 16 L CB 0.598 42.633 42.059 -0.041 0.000 1.102 16 L HN 0.583 nan 8.230 nan 0.000 0.473 17 D N 0.307 120.702 120.400 -0.009 0.000 2.304 17 D HA 0.035 4.675 4.640 0.000 0.000 0.250 17 D C -0.389 175.935 176.300 0.039 0.000 1.107 17 D CA -0.131 53.880 54.000 0.018 0.000 0.885 17 D CB 0.626 41.438 40.800 0.020 0.000 1.192 17 D HN 0.354 nan 8.370 nan 0.000 0.436 18 Y N 0.816 121.066 120.300 -0.083 0.000 2.597 18 Y HA 0.241 4.791 4.550 0.000 0.000 0.336 18 Y C 1.544 177.415 175.900 -0.047 0.000 1.216 18 Y CA 1.072 59.114 58.100 -0.097 0.000 1.463 18 Y CB 0.584 38.947 38.460 -0.161 0.000 1.303 18 Y HN 0.674 nan 8.280 nan 0.000 0.576 19 G N 3.251 111.735 108.800 -0.527 0.000 2.189 19 G HA2 -0.249 3.711 3.960 0.000 0.000 0.267 19 G HA3 -0.249 3.711 3.960 0.000 0.000 0.267 19 G C 0.066 174.900 174.900 -0.109 0.000 0.975 19 G CA 0.391 45.313 45.100 -0.298 0.000 0.644 19 G HN 0.508 nan 8.290 nan 0.000 0.537 20 K N 0.351 120.703 120.400 -0.081 0.000 2.238 20 K HA 0.471 4.791 4.320 0.000 0.000 0.239 20 K C -0.397 176.175 176.600 -0.047 0.000 0.987 20 K CA -0.942 55.320 56.287 -0.041 0.000 0.857 20 K CB 1.257 33.747 32.500 -0.017 0.000 1.154 20 K HN 0.191 nan 8.250 nan 0.000 0.439 21 D N 1.024 121.406 120.400 -0.031 0.000 2.424 21 D HA -0.005 4.635 4.640 0.000 0.000 0.244 21 D C 1.223 177.505 176.300 -0.031 0.000 1.134 21 D CA 0.057 54.040 54.000 -0.028 0.000 0.881 21 D CB 0.722 41.512 40.800 -0.016 0.000 1.191 21 D HN 0.427 nan 8.370 nan 0.000 0.445 22 L N 4.079 125.281 121.223 -0.035 0.000 1.994 22 L HA -0.163 4.177 4.340 0.000 0.000 0.208 22 L C 1.857 178.699 176.870 -0.047 0.000 1.071 22 L CA 1.115 55.931 54.840 -0.040 0.000 0.745 22 L CB -0.143 41.892 42.059 -0.040 0.000 0.892 22 L HN 0.456 nan 8.230 nan 0.000 0.431 23 V N 0.214 120.097 119.914 -0.053 0.000 2.287 23 V HA -0.271 3.849 4.120 0.000 0.000 0.248 23 V C 2.797 178.861 176.094 -0.050 0.000 1.053 23 V CA 1.729 63.987 62.300 -0.070 0.000 1.027 23 V CB -0.962 30.811 31.823 -0.084 0.000 0.646 23 V HN 0.464 nan 8.190 nan 0.000 0.447 24 R N 0.185 120.668 120.500 -0.029 0.000 2.091 24 R HA -0.161 4.179 4.340 0.000 0.000 0.238 24 R C 2.263 178.559 176.300 -0.007 0.000 1.136 24 R CA 1.507 57.599 56.100 -0.014 0.000 0.959 24 R CB -0.731 29.566 30.300 -0.006 0.000 0.856 24 R HN 0.648 nan 8.270 nan 0.000 0.437 25 Q N 0.091 119.885 119.800 -0.011 0.000 2.084 25 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 25 Q C 2.303 178.314 176.000 0.018 0.000 0.978 25 Q CA 1.149 56.951 55.803 -0.001 0.000 0.844 25 Q CB -0.137 28.590 28.738 -0.017 0.000 0.898 25 Q HN 0.330 nan 8.270 nan 0.000 0.426 26 I N 1.000 121.567 120.570 -0.004 0.000 2.179 26 I HA -0.273 3.897 4.170 0.000 0.000 0.242 26 I C 2.060 178.215 176.117 0.064 0.000 1.088 26 I CA 1.288 62.600 61.300 0.020 0.000 1.357 26 I CB -0.315 37.663 38.000 -0.036 0.000 1.051 26 I HN 0.242 nan 8.210 nan 0.000 0.409 27 E N 0.626 120.832 120.200 0.011 0.000 2.153 27 E HA -0.242 4.108 4.350 0.000 0.000 0.194 27 E C 2.002 178.610 176.600 0.013 0.000 0.988 27 E CA 1.115 57.518 56.400 0.005 0.000 0.811 27 E CB -0.121 29.572 29.700 -0.011 0.000 0.746 27 E HN 0.571 nan 8.360 nan 0.000 0.466 28 E N 0.198 120.414 120.200 0.027 0.000 2.106 28 E HA -0.157 4.194 4.350 0.000 0.000 0.192 28 E C 1.811 178.422 176.600 0.019 0.000 0.984 28 E CA 0.659 57.070 56.400 0.019 0.000 0.806 28 E CB -0.147 29.569 29.700 0.026 0.000 0.750 28 E HN 0.180 nan 8.360 nan 0.000 0.458 29 F N 1.644 121.539 119.950 -0.092 0.000 2.102 29 F HA -0.172 4.355 4.527 0.000 0.000 0.298 29 F C 1.836 177.545 175.800 -0.152 0.000 1.105 29 F CA 1.284 59.201 58.000 -0.139 0.000 1.239 29 F CB -0.211 38.687 39.000 -0.169 0.000 0.991 29 F HN -0.095 nan 8.300 nan 0.000 0.474 30 L N 0.071 121.175 121.223 -0.197 0.000 2.042 30 L HA -0.214 4.126 4.340 0.000 0.000 0.210 30 L C 2.577 179.310 176.870 -0.229 0.000 1.076 30 L CA 1.562 56.246 54.840 -0.260 0.000 0.749 30 L CB -0.920 41.105 42.059 -0.056 0.000 0.893 30 L HN 0.151 nan 8.230 nan 0.000 0.432 31 E N 0.079 120.200 120.200 -0.132 0.000 2.077 31 E HA -0.275 4.076 4.350 0.000 0.000 0.193 31 E C 2.041 178.562 176.600 -0.131 0.000 0.989 31 E CA 1.330 57.681 56.400 -0.082 0.000 0.800 31 E CB -0.073 29.602 29.700 -0.042 0.000 0.746 31 E HN 0.533 nan 8.360 nan 0.000 0.452 32 E N 0.665 120.746 120.200 -0.197 0.000 2.077 32 E HA -0.181 4.169 4.350 0.000 0.000 0.193 32 E C 1.539 177.977 176.600 -0.271 0.000 0.989 32 E CA 1.004 57.281 56.400 -0.207 0.000 0.800 32 E CB 0.242 29.818 29.700 -0.205 0.000 0.746 32 E HN -0.063 nan 8.360 nan 0.000 0.452 33 K N -0.691 119.437 120.400 -0.453 0.000 2.400 33 K HA 0.075 4.395 4.320 0.000 0.000 0.194 33 K C 0.950 177.389 176.600 -0.269 0.000 1.033 33 K CA 0.777 56.812 56.287 -0.420 0.000 1.021 33 K CB 0.637 32.702 32.500 -0.725 0.000 0.808 33 K HN 0.306 nan 8.250 nan 0.000 0.505 34 G N 2.403 111.071 108.800 -0.220 0.000 2.225 34 G HA2 -0.199 3.761 3.960 0.000 0.000 0.264 34 G HA3 -0.199 3.761 3.960 0.000 0.000 0.264 34 G C -0.109 174.622 174.900 -0.281 0.000 1.060 34 G CA -0.242 44.753 45.100 -0.175 0.000 0.833 34 G HN 0.140 nan 8.290 nan 0.000 0.498 35 I N 0.619 121.082 120.570 -0.178 0.000 2.312 35 I HA 0.280 4.451 4.170 0.000 0.000 0.291 35 I C 1.135 177.293 176.117 0.068 0.000 1.031 35 I CA -0.225 61.000 61.300 -0.125 0.000 1.293 35 I CB 0.513 38.441 38.000 -0.119 0.000 1.403 35 I HN 0.321 nan 8.210 nan 0.000 0.484 36 H N 4.038 123.080 119.070 -0.047 0.000 2.648 36 H HA 0.491 5.047 4.556 0.000 0.000 0.265 36 H C 0.415 175.709 175.328 -0.057 0.000 0.961 36 H CA -0.195 55.834 56.048 -0.033 0.000 1.185 36 H CB 1.270 31.026 29.762 -0.010 0.000 1.449 36 H HN 0.687 nan 8.280 nan 0.000 0.523 37 A N 1.114 123.939 122.820 0.009 0.000 2.459 37 A HA 0.773 5.093 4.320 0.000 0.000 0.296 37 A C -1.209 176.241 177.584 -0.224 0.000 1.039 37 A CA -0.044 51.894 52.037 -0.164 0.000 0.698 37 A CB 1.362 20.204 19.000 -0.263 0.000 1.261 37 A HN 0.267 nan 8.150 nan 0.000 0.405 38 A N 1.378 124.068 122.820 -0.217 0.000 2.544 38 A HA 0.713 5.033 4.320 0.000 0.000 0.291 38 A C -1.433 176.101 177.584 -0.084 0.000 1.055 38 A CA -0.462 51.477 52.037 -0.163 0.000 0.651 38 A CB 0.663 19.608 19.000 -0.092 0.000 1.296 38 A HN 1.361 nan 8.150 nan 0.000 0.431 39 H N 0.671 119.641 119.070 -0.166 0.000 2.469 39 H HA 0.755 5.311 4.556 0.000 0.000 0.342 39 H C -1.376 173.871 175.328 -0.134 0.000 1.115 39 H CA -0.452 55.528 56.048 -0.113 0.000 1.204 39 H CB 0.849 30.565 29.762 -0.076 0.000 1.492 39 H HN 0.540 nan 8.280 nan 0.000 0.499 40 I N 2.978 123.175 120.570 -0.621 0.000 2.569 40 I HA 0.218 4.389 4.170 0.000 0.000 0.296 40 I C -0.299 175.526 176.117 -0.487 0.000 1.028 40 I CA -0.551 60.467 61.300 -0.470 0.000 1.082 40 I CB 2.100 39.946 38.000 -0.256 0.000 1.264 40 I HN 0.417 nan 8.210 nan 0.000 0.429 41 S N 3.659 119.218 115.700 -0.235 0.000 2.556 41 S HA 0.947 5.417 4.470 0.000 0.000 0.271 41 S C -1.495 173.106 174.600 0.000 0.000 1.135 41 S CA -0.281 57.872 58.200 -0.078 0.000 0.858 41 S CB 1.934 65.173 63.200 0.065 0.000 1.114 41 S HN 0.880 nan 8.310 nan 0.000 0.468 42 A N 2.343 125.165 122.820 0.003 0.000 2.586 42 A HA 0.828 5.148 4.320 0.000 0.000 0.291 42 A C -1.378 176.213 177.584 0.013 0.000 1.062 42 A CA -0.588 51.455 52.037 0.010 0.000 0.666 42 A CB 0.758 19.749 19.000 -0.015 0.000 1.281 42 A HN 1.575 nan 8.150 nan 0.000 0.421 43 I N -2.486 118.095 120.570 0.018 0.000 3.195 43 I HA 0.991 5.161 4.170 0.000 0.000 0.313 43 I C 0.198 176.334 176.117 0.032 0.000 1.237 43 I CA -0.353 60.961 61.300 0.023 0.000 0.963 43 I CB 1.992 40.005 38.000 0.022 0.000 1.278 43 I HN 2.040 nan 8.210 nan 0.000 0.460 44 G N 1.682 110.508 108.800 0.043 0.000 2.295 44 G HA2 0.564 4.524 3.960 0.000 0.000 0.155 44 G HA3 0.564 4.524 3.960 0.000 0.000 0.155 44 G C -1.604 173.346 174.900 0.083 0.000 1.307 44 G CA 0.104 45.246 45.100 0.070 0.000 1.140 44 G HN 1.772 nan 8.290 nan 0.000 0.470 45 A N -1.357 121.539 122.820 0.126 0.000 2.606 45 A HA 1.003 5.323 4.320 0.000 0.000 0.293 45 A C -0.483 177.184 177.584 0.139 0.000 1.082 45 A CA 0.214 52.317 52.037 0.111 0.000 0.685 45 A CB 1.509 20.563 19.000 0.090 0.000 1.284 45 A HN 2.335 nan 8.150 nan 0.000 0.408 46 V N -0.855 119.101 119.914 0.071 0.000 3.001 46 V HA 0.669 4.789 4.120 0.000 0.000 0.314 46 V C 0.511 176.618 176.094 0.021 0.000 1.099 46 V CA -0.856 61.477 62.300 0.054 0.000 0.989 46 V CB 1.772 33.606 31.823 0.019 0.000 1.040 46 V HN 0.937 nan 8.190 nan 0.000 0.434 47 R N 1.540 122.044 120.500 0.007 0.000 2.210 47 R HA 0.358 4.699 4.340 0.000 0.000 0.203 47 R C 0.517 176.802 176.300 -0.024 0.000 1.010 47 R CA 1.015 57.107 56.100 -0.013 0.000 1.008 47 R CB 0.300 30.584 30.300 -0.027 0.000 0.923 47 R HN 1.031 nan 8.270 nan 0.000 0.469 48 S N -1.328 114.357 115.700 -0.025 0.000 2.643 48 S HA 0.746 5.216 4.470 0.000 0.000 0.266 48 S C -1.499 173.088 174.600 -0.023 0.000 1.130 48 S CA -0.576 57.607 58.200 -0.028 0.000 0.817 48 S CB 1.750 64.932 63.200 -0.030 0.000 1.107 48 S HN 0.147 nan 8.310 nan 0.000 0.471 49 A N -0.182 122.622 122.820 -0.026 0.000 2.540 49 A HA 0.795 5.115 4.320 0.000 0.000 0.291 49 A C -1.870 175.711 177.584 -0.005 0.000 1.083 49 A CA -0.548 51.483 52.037 -0.009 0.000 0.650 49 A CB 1.052 20.051 19.000 -0.001 0.000 1.292 49 A HN 1.694 nan 8.150 nan 0.000 0.435 50 V N 1.649 121.586 119.914 0.039 0.000 2.488 50 V HA 0.547 4.667 4.120 0.000 0.000 0.293 50 V C -0.237 175.975 176.094 0.198 0.000 1.027 50 V CA -0.048 62.295 62.300 0.071 0.000 0.862 50 V CB 0.952 32.806 31.823 0.052 0.000 1.008 50 V HN 1.011 nan 8.190 nan 0.000 0.428 51 I N 1.902 122.585 120.570 0.187 0.000 3.522 51 I HA 1.141 5.311 4.170 0.000 0.000 0.292 51 I C 0.273 176.611 176.117 0.368 0.000 1.147 51 I CA -0.899 60.560 61.300 0.266 0.000 1.032 51 I CB 2.454 40.534 38.000 0.134 0.000 1.337 51 I HN 0.695 nan 8.210 nan 0.000 0.496 52 G N 0.198 109.216 108.800 0.362 0.000 2.368 52 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 52 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 52 G C -2.116 173.026 174.900 0.404 0.000 1.467 52 G CA -0.612 44.708 45.100 0.367 0.000 0.804 52 G HN 1.008 nan 8.290 nan 0.000 0.535 53 Y N -1.392 119.120 120.300 0.354 0.000 2.602 53 Y HA 0.832 5.383 4.550 0.000 0.000 0.342 53 Y C -1.330 174.810 175.900 0.401 0.000 1.029 53 Y CA -2.318 55.975 58.100 0.321 0.000 1.080 53 Y CB 1.736 40.304 38.460 0.179 0.000 1.284 53 Y HN 0.642 nan 8.280 nan 0.000 0.485 54 Y N 2.372 122.866 120.300 0.325 0.000 2.335 54 Y HA 0.290 4.840 4.550 0.000 0.000 0.339 54 Y C -0.239 175.720 175.900 0.098 0.000 0.987 54 Y CA -1.184 56.897 58.100 -0.033 0.000 1.140 54 Y CB 0.746 39.038 38.460 -0.279 0.000 1.173 54 Y HN 0.816 nan 8.280 nan 0.000 0.486 55 D N 5.273 125.443 120.400 -0.382 0.000 2.338 55 D HA 0.009 4.649 4.640 0.000 0.000 0.255 55 D C 0.266 176.274 176.300 -0.486 0.000 1.237 55 D CA 0.366 54.224 54.000 -0.238 0.000 0.883 55 D CB 1.118 41.798 40.800 -0.199 0.000 1.087 55 D HN 0.815 nan 8.370 nan 0.000 0.485 56 Q N 2.237 121.931 119.800 -0.177 0.000 2.436 56 Q HA -0.107 4.233 4.340 0.000 0.000 0.209 56 Q C 0.712 176.661 176.000 -0.084 0.000 0.965 56 Q CA 0.714 56.469 55.803 -0.080 0.000 0.910 56 Q CB 0.511 29.281 28.738 0.053 0.000 0.980 56 Q HN 0.416 nan 8.270 nan 0.000 0.491 57 E N 0.764 120.903 120.200 -0.102 0.000 2.110 57 E HA 0.018 4.368 4.350 0.000 0.000 0.193 57 E C 1.244 177.792 176.600 -0.086 0.000 0.950 57 E CA 0.782 57.142 56.400 -0.066 0.000 0.840 57 E CB 0.309 29.984 29.700 -0.040 0.000 0.809 57 E HN 0.069 nan 8.360 nan 0.000 0.465 58 K N 0.646 120.972 120.400 -0.122 0.000 2.432 58 K HA 0.052 4.372 4.320 0.000 0.000 0.196 58 K C -0.215 176.292 176.600 -0.154 0.000 1.038 58 K CA 0.301 56.520 56.287 -0.113 0.000 0.986 58 K CB 0.079 32.516 32.500 -0.105 0.000 0.782 58 K HN -0.028 nan 8.250 nan 0.000 0.485 59 K N 1.601 121.830 120.400 -0.284 0.000 3.150 59 K HA -0.207 4.113 4.320 0.000 0.000 0.267 59 K C -0.934 175.473 176.600 -0.323 0.000 1.028 59 K CA 0.980 57.080 56.287 -0.311 0.000 0.753 59 K CB -1.496 31.005 32.500 0.002 0.000 1.288 59 K HN 0.559 nan 8.250 nan 0.000 0.473 60 E N -1.021 118.808 120.200 -0.618 0.000 2.392 60 E HA 0.347 4.697 4.350 0.000 0.000 0.279 60 E C -1.062 175.333 176.600 -0.342 0.000 0.964 60 E CA -1.144 55.090 56.400 -0.277 0.000 0.777 60 E CB 0.850 30.492 29.700 -0.096 0.000 1.249 60 E HN 0.041 nan 8.360 nan 0.000 0.449 61 Y N 0.636 120.972 120.300 0.061 0.000 2.301 61 Y HA 0.395 4.945 4.550 0.000 0.000 0.328 61 Y C 0.037 175.853 175.900 -0.139 0.000 1.242 61 Y CA -0.257 57.887 58.100 0.074 0.000 1.323 61 Y CB 1.600 40.219 38.460 0.265 0.000 1.266 61 Y HN 0.310 nan 8.280 nan 0.000 0.527 62 V N 4.129 123.971 119.914 -0.120 0.000 2.409 62 V HA 0.294 4.414 4.120 0.000 0.000 0.290 62 V C -0.574 175.355 176.094 -0.275 0.000 1.017 62 V CA -1.246 60.838 62.300 -0.359 0.000 0.841 62 V CB 1.149 32.474 31.823 -0.830 0.000 1.003 62 V HN 0.690 nan 8.190 nan 0.000 0.426 63 K N 3.836 124.135 120.400 -0.168 0.000 2.095 63 K HA 0.769 5.089 4.320 0.000 0.000 0.252 63 K C -0.761 175.800 176.600 -0.065 0.000 0.977 63 K CA -0.997 55.226 56.287 -0.107 0.000 0.900 63 K CB 2.419 34.742 32.500 -0.295 0.000 1.060 63 K HN 0.446 nan 8.250 nan 0.000 0.449 64 K N 1.464 121.860 120.400 -0.008 0.000 2.427 64 K HA 0.173 4.493 4.320 0.000 0.000 0.252 64 K C -1.267 175.304 176.600 -0.047 0.000 0.931 64 K CA -0.486 55.791 56.287 -0.017 0.000 0.793 64 K CB 1.905 34.417 32.500 0.019 0.000 1.211 64 K HN 0.714 nan 8.250 nan 0.000 0.426 65 E N 3.899 124.056 120.200 -0.071 0.000 2.216 65 E HA 0.378 4.729 4.350 0.000 0.000 0.279 65 E C -0.592 175.937 176.600 -0.119 0.000 0.997 65 E CA -0.559 55.795 56.400 -0.078 0.000 0.817 65 E CB 1.551 31.212 29.700 -0.065 0.000 1.096 65 E HN 0.362 nan 8.360 nan 0.000 0.393 69 P HA 0.176 nan 4.420 nan 0.000 0.268 69 P C -1.073 176.206 177.300 -0.035 0.000 1.204 69 P CA -0.124 62.941 63.100 -0.059 0.000 0.768 69 P CB 0.349 31.977 31.700 -0.120 0.000 0.842 70 L N 2.120 123.329 121.223 -0.023 0.000 2.376 70 L HA 0.413 4.753 4.340 0.000 0.000 0.258 70 L C 0.319 177.189 176.870 -0.001 0.000 1.013 70 L CA -0.871 53.976 54.840 0.012 0.000 0.822 70 L CB 1.449 43.551 42.059 0.072 0.000 1.388 70 L HN 0.297 nan 8.230 nan 0.000 0.413 71 E N 1.272 121.477 120.200 0.007 0.000 2.313 71 E HA 0.367 4.717 4.350 0.000 0.000 0.272 71 E C -0.419 176.198 176.600 0.028 0.000 1.038 71 E CA -0.449 55.957 56.400 0.011 0.000 0.863 71 E CB 1.852 31.555 29.700 0.006 0.000 1.060 71 E HN 0.372 nan 8.360 nan 0.000 0.402 72 I N 4.131 124.719 120.570 0.031 0.000 2.278 72 I HA -0.017 4.153 4.170 0.000 0.000 0.296 72 I C 1.505 177.637 176.117 0.025 0.000 1.121 72 I CA -0.025 61.292 61.300 0.030 0.000 1.267 72 I CB 0.104 38.120 38.000 0.027 0.000 1.447 72 I HN 0.334 nan 8.210 nan 0.000 0.509 73 L N 3.445 124.683 121.223 0.025 0.000 2.156 73 L HA -0.006 4.334 4.340 0.000 0.000 0.208 73 L C 1.005 177.887 176.870 0.020 0.000 1.095 73 L CA 0.975 55.826 54.840 0.019 0.000 0.770 73 L CB -0.296 41.772 42.059 0.016 0.000 0.914 73 L HN 0.579 nan 8.230 nan 0.000 0.439 74 S N -0.670 115.044 115.700 0.023 0.000 2.563 74 S HA 0.551 5.021 4.470 0.000 0.000 0.279 74 S C -1.468 173.143 174.600 0.018 0.000 1.155 74 S CA -0.617 57.597 58.200 0.023 0.000 0.928 74 S CB 1.453 64.670 63.200 0.029 0.000 1.107 74 S HN 0.096 nan 8.310 nan 0.000 0.462 75 L N 3.810 125.038 121.223 0.008 0.000 2.482 75 L HA 0.816 5.156 4.340 0.000 0.000 0.269 75 L C -0.912 175.939 176.870 -0.032 0.000 0.967 75 L CA 0.115 54.947 54.840 -0.013 0.000 0.851 75 L CB 1.770 43.816 42.059 -0.023 0.000 1.242 75 L HN 0.688 nan 8.230 nan 0.000 0.404 76 S N 2.796 118.468 115.700 -0.046 0.000 2.564 76 S HA 1.019 5.489 4.470 0.000 0.000 0.274 76 S C -0.562 173.956 174.600 -0.137 0.000 1.124 76 S CA 0.276 58.428 58.200 -0.080 0.000 0.869 76 S CB 2.026 65.224 63.200 -0.003 0.000 1.105 76 S HN 1.121 nan 8.310 nan 0.000 0.472 77 G N 2.264 110.957 108.800 -0.177 0.000 2.335 77 G HA2 0.445 4.405 3.960 0.000 0.000 0.291 77 G HA3 0.445 4.405 3.960 0.000 0.000 0.291 77 G C -2.023 172.817 174.900 -0.100 0.000 1.261 77 G CA -0.244 44.744 45.100 -0.186 0.000 0.871 77 G HN 1.220 nan 8.290 nan 0.000 0.491 78 N N -2.264 116.414 118.700 -0.038 0.000 2.732 78 N HA 0.702 5.442 4.740 0.000 0.000 0.259 78 N C -1.480 174.068 175.510 0.063 0.000 1.402 78 N CA -0.774 52.313 53.050 0.062 0.000 0.829 78 N CB 2.098 40.730 38.487 0.241 0.000 1.495 78 N HN 0.623 nan 8.380 nan 0.000 0.511 79 V N -0.012 119.928 119.914 0.043 0.000 2.628 79 V HA 0.890 5.011 4.120 0.000 0.000 0.306 79 V C -0.335 175.797 176.094 0.063 0.000 1.045 79 V CA -0.300 62.024 62.300 0.040 0.000 0.905 79 V CB 1.061 32.877 31.823 -0.012 0.000 0.997 79 V HN 1.107 nan 8.190 nan 0.000 0.436 83 D N 2.995 123.345 120.400 -0.083 0.000 2.708 83 D HA -0.184 4.456 4.640 0.000 0.000 0.236 83 D C -0.229 176.042 176.300 -0.048 0.000 1.146 83 D CA 1.839 55.800 54.000 -0.066 0.000 0.662 83 D CB -1.186 39.557 40.800 -0.095 0.000 1.059 83 D HN 0.820 nan 8.370 nan 0.000 0.428 84 S N -1.541 114.129 115.700 -0.049 0.000 3.382 84 S HA -0.300 4.170 4.470 0.000 0.000 0.293 84 S C 0.121 174.662 174.600 -0.097 0.000 1.262 84 S CA 2.236 60.396 58.200 -0.066 0.000 0.969 84 S CB -0.905 62.269 63.200 -0.043 0.000 1.136 84 S HN 0.876 nan 8.310 nan 0.000 0.635 85 K N -0.443 119.905 120.400 -0.085 0.000 2.551 85 K HA 0.614 4.934 4.320 0.000 0.000 0.269 85 K C -3.377 173.206 176.600 -0.028 0.000 0.949 85 K CA -2.146 54.091 56.287 -0.083 0.000 0.849 85 K CB 1.233 33.718 32.500 -0.025 0.000 1.411 85 K HN -0.008 nan 8.250 nan 0.000 0.432 86 P HA -0.062 nan 4.420 nan 0.000 0.261 86 P C -1.205 176.178 177.300 0.138 0.000 1.183 86 P CA 0.312 63.445 63.100 0.056 0.000 0.761 86 P CB -0.001 31.735 31.700 0.059 0.000 0.785 87 F N 4.784 124.737 119.950 0.006 0.000 2.493 87 F HA 0.382 4.909 4.527 0.000 0.000 0.329 87 F C -0.686 175.143 175.800 0.047 0.000 1.126 87 F CA -0.846 57.165 58.000 0.019 0.000 0.937 87 F CB 1.012 40.024 39.000 0.021 0.000 1.146 87 F HN 0.281 nan 8.300 nan 0.000 0.442 88 C N 5.392 124.254 119.300 -0.729 0.000 2.369 88 C HA 0.307 4.767 4.460 0.000 0.000 0.358 88 C C -0.209 174.330 174.990 -0.751 0.000 1.274 88 C CA -0.324 58.365 59.018 -0.548 0.000 1.935 88 C CB -0.433 27.096 27.740 -0.352 0.000 2.431 88 C HN 0.844 nan 8.230 nan 0.000 0.545 89 H N 3.282 122.097 119.070 -0.426 0.000 2.708 89 H HA 0.668 5.224 4.556 0.000 0.000 0.320 89 H C -1.061 174.101 175.328 -0.276 0.000 0.991 89 H CA -0.595 55.273 56.048 -0.300 0.000 1.243 89 H CB 0.413 30.140 29.762 -0.058 0.000 1.446 89 H HN 0.650 nan 8.280 nan 0.000 0.502 90 I N 4.727 125.161 120.570 -0.227 0.000 2.582 90 I HA 0.237 4.408 4.170 0.000 0.000 0.292 90 I C -0.584 175.457 176.117 -0.127 0.000 1.066 90 I CA -0.616 60.539 61.300 -0.241 0.000 1.053 90 I CB 2.488 40.364 38.000 -0.206 0.000 1.241 90 I HN 0.633 nan 8.210 nan 0.000 0.421 91 H N 4.129 123.042 119.070 -0.262 0.000 2.524 91 H HA 0.756 5.312 4.556 0.000 0.000 0.353 91 H C -0.901 174.367 175.328 -0.100 0.000 1.136 91 H CA -0.952 54.995 56.048 -0.168 0.000 1.193 91 H CB 2.755 32.448 29.762 -0.116 0.000 1.558 91 H HN 0.422 nan 8.280 nan 0.000 0.515 92 V N 1.078 121.006 119.914 0.024 0.000 3.160 92 V HA 0.629 4.749 4.120 0.000 0.000 0.310 92 V C -1.299 174.818 176.094 0.037 0.000 1.181 92 V CA -1.031 61.282 62.300 0.021 0.000 1.047 92 V CB 2.438 34.263 31.823 0.004 0.000 1.068 92 V HN 0.538 nan 8.190 nan 0.000 0.441 93 L N 2.243 123.492 121.223 0.043 0.000 2.441 93 L HA 0.683 5.023 4.340 0.000 0.000 0.270 93 L C -1.436 175.470 176.870 0.059 0.000 0.973 93 L CA -0.284 54.588 54.840 0.054 0.000 0.842 93 L CB 1.795 43.877 42.059 0.038 0.000 1.239 93 L HN 0.486 nan 8.230 nan 0.000 0.406 94 L N 2.457 123.739 121.223 0.098 0.000 2.341 94 L HA 1.030 5.370 4.340 0.000 0.000 0.267 94 L C 0.433 177.383 176.870 0.134 0.000 1.009 94 L CA -0.531 54.375 54.840 0.110 0.000 0.819 94 L CB 1.556 43.692 42.059 0.129 0.000 1.323 94 L HN 0.693 nan 8.230 nan 0.000 0.425 95 G N 1.433 110.288 108.800 0.091 0.000 2.350 95 G HA2 0.409 4.369 3.960 0.000 0.000 0.276 95 G HA3 0.409 4.369 3.960 0.000 0.000 0.276 95 G C -1.944 172.962 174.900 0.009 0.000 1.313 95 G CA -0.578 44.551 45.100 0.049 0.000 0.903 95 G HN 0.708 nan 8.290 nan 0.000 0.490 96 K N -0.361 120.025 120.400 -0.024 0.000 2.569 96 K HA 0.582 4.902 4.320 0.000 0.000 0.259 96 K C -0.737 175.840 176.600 -0.039 0.000 0.932 96 K CA -0.380 55.893 56.287 -0.023 0.000 0.833 96 K CB 2.478 34.970 32.500 -0.015 0.000 1.340 96 K HN 0.585 nan 8.250 nan 0.000 0.429 97 D N 1.559 121.940 120.400 -0.032 0.000 3.685 97 D HA -0.253 4.387 4.640 0.000 0.000 0.152 97 D C 1.115 177.385 176.300 -0.049 0.000 0.966 97 D CA 2.450 56.430 54.000 -0.034 0.000 1.085 97 D CB -1.153 39.629 40.800 -0.030 0.000 0.521 97 D HN 0.890 nan 8.370 nan 0.000 0.543 98 G N 0.714 109.481 108.800 -0.054 0.000 2.985 98 G HA2 0.048 4.008 3.960 0.000 0.000 0.209 98 G HA3 0.048 4.008 3.960 0.000 0.000 0.209 98 G C 0.344 175.176 174.900 -0.112 0.000 1.165 98 G CA 0.577 45.636 45.100 -0.068 0.000 0.776 98 G HN 0.383 nan 8.290 nan 0.000 0.541 99 E N 0.979 121.099 120.200 -0.133 0.000 2.001 99 E HA 0.407 4.757 4.350 0.000 0.000 0.279 99 E C -1.031 175.361 176.600 -0.347 0.000 1.045 99 E CA -0.286 55.968 56.400 -0.243 0.000 0.833 99 E CB 0.711 30.312 29.700 -0.164 0.000 1.077 99 E HN -0.051 nan 8.360 nan 0.000 0.397 100 V N 5.393 125.043 119.914 -0.440 0.000 2.656 100 V HA 0.391 4.511 4.120 0.000 0.000 0.307 100 V C -1.139 174.673 176.094 -0.469 0.000 1.051 100 V CA -0.792 61.295 62.300 -0.356 0.000 0.893 100 V CB 1.217 32.949 31.823 -0.152 0.000 0.999 100 V HN 0.521 nan 8.190 nan 0.000 0.426 101 Y N 1.583 121.893 120.300 0.017 0.000 2.485 101 Y HA 0.883 5.433 4.550 0.000 0.000 0.345 101 Y C 0.583 176.500 175.900 0.028 0.000 0.998 101 Y CA -0.728 57.389 58.100 0.028 0.000 1.059 101 Y CB 2.613 41.094 38.460 0.034 0.000 1.234 101 Y HN 0.791 nan 8.280 nan 0.000 0.461 102 G N -0.473 108.445 108.800 0.197 0.000 2.690 102 G HA2 0.680 4.640 3.960 0.000 0.000 0.293 102 G HA3 0.680 4.640 3.960 0.000 0.000 0.293 102 G C -0.765 174.195 174.900 0.100 0.000 1.399 102 G CA -0.349 44.819 45.100 0.114 0.000 0.890 102 G HN 1.077 nan 8.290 nan 0.000 0.485 103 G N -1.143 107.670 108.800 0.022 0.000 2.345 103 G HA2 0.407 4.367 3.960 0.000 0.000 0.285 103 G HA3 0.407 4.367 3.960 0.000 0.000 0.285 103 G C -1.371 173.398 174.900 -0.217 0.000 1.297 103 G CA -0.671 44.410 45.100 -0.032 0.000 0.875 103 G HN 1.152 nan 8.290 nan 0.000 0.506 104 H N -0.344 118.537 119.070 -0.315 0.000 2.848 104 H HA 0.535 5.091 4.556 0.000 0.000 0.317 104 H C 0.223 175.348 175.328 -0.338 0.000 1.046 104 H CA -0.187 55.639 56.048 -0.370 0.000 1.470 104 H CB 0.974 30.568 29.762 -0.280 0.000 1.483 104 H HN 0.571 nan 8.280 nan 0.000 0.548 105 L N 5.609 126.527 121.223 -0.509 0.000 2.305 105 L HA 0.160 4.500 4.340 0.000 0.000 0.281 105 L C -0.705 175.890 176.870 -0.459 0.000 1.085 105 L CA 0.417 55.060 54.840 -0.327 0.000 0.813 105 L CB 0.141 42.072 42.059 -0.214 0.000 1.157 105 L HN 0.756 nan 8.230 nan 0.000 0.436 106 F N 1.337 121.260 119.950 -0.045 0.000 2.490 106 F HA 0.311 4.838 4.527 -0.000 0.000 0.280 106 F C 0.925 176.700 175.800 -0.042 0.000 1.030 106 F CA 0.580 58.564 58.000 -0.026 0.000 1.367 106 F CB 0.100 39.091 39.000 -0.014 0.000 1.131 106 F HN 0.606 nan 8.300 nan 0.000 0.632 107 S N -0.472 115.314 115.700 0.144 0.000 2.567 107 S HA 0.837 5.307 4.470 0.000 0.000 0.270 107 S C -1.223 173.393 174.600 0.026 0.000 1.152 107 S CA -0.411 57.825 58.200 0.058 0.000 0.835 107 S CB 1.679 64.914 63.200 0.058 0.000 1.115 107 S HN 0.491 nan 8.310 nan 0.000 0.459 108 A N 0.958 123.777 122.820 -0.001 0.000 2.532 108 A HA 0.689 5.009 4.320 0.000 0.000 0.296 108 A C -1.004 176.564 177.584 -0.026 0.000 1.058 108 A CA -0.530 51.500 52.037 -0.011 0.000 0.729 108 A CB 1.367 20.360 19.000 -0.011 0.000 1.285 108 A HN 0.934 nan 8.150 nan 0.000 0.396 109 E N 2.202 122.380 120.200 -0.037 0.000 2.152 109 E HA 0.447 4.797 4.350 0.000 0.000 0.285 109 E C -0.540 176.014 176.600 -0.077 0.000 1.043 109 E CA -0.366 55.993 56.400 -0.068 0.000 0.839 109 E CB 0.827 30.478 29.700 -0.081 0.000 1.069 109 E HN 0.474 nan 8.360 nan 0.000 0.399 110 V N 6.187 126.044 119.914 -0.094 0.000 2.637 110 V HA -0.055 4.066 4.120 0.000 0.000 0.296 110 V C 0.562 176.574 176.094 -0.137 0.000 1.046 110 V CA 0.403 62.660 62.300 -0.072 0.000 1.066 110 V CB 0.721 32.509 31.823 -0.059 0.000 0.968 110 V HN 0.757 nan 8.190 nan 0.000 0.483 111 F N 3.681 123.551 119.950 -0.132 0.000 2.390 111 F HA 0.661 5.188 4.527 0.000 0.000 0.281 111 F C 0.836 176.695 175.800 0.099 0.000 1.016 111 F CA 0.599 58.560 58.000 -0.066 0.000 1.286 111 F CB 0.282 39.286 39.000 0.006 0.000 1.134 111 F HN 0.498 nan 8.300 nan 0.000 0.597 112 A N -0.098 122.805 122.820 0.139 0.000 2.456 112 A HA 0.586 4.906 4.320 0.000 0.000 0.288 112 A C -1.783 175.851 177.584 0.082 0.000 1.042 112 A CA -0.510 51.559 52.037 0.052 0.000 0.738 112 A CB 0.495 19.546 19.000 0.085 0.000 1.266 112 A HN 0.324 nan 8.150 nan 0.000 0.407 113 C N 2.343 121.660 119.300 0.030 0.000 2.608 113 C HA 0.748 5.208 4.460 0.000 0.000 0.325 113 C C -0.956 174.033 174.990 -0.001 0.000 1.147 113 C CA -0.253 58.776 59.018 0.019 0.000 1.359 113 C CB 0.985 28.727 27.740 0.003 0.000 1.912 113 C HN 0.864 nan 8.230 nan 0.000 0.466 114 E N 4.277 124.480 120.200 0.006 0.000 2.145 114 E HA 0.522 4.872 4.350 0.000 0.000 0.262 114 E C -1.014 175.590 176.600 0.007 0.000 0.883 114 E CA -0.454 55.947 56.400 0.002 0.000 0.748 114 E CB 1.912 31.619 29.700 0.012 0.000 1.140 114 E HN 0.526 nan 8.360 nan 0.000 0.417 115 V N 3.567 123.474 119.914 -0.012 0.000 2.483 115 V HA 0.360 4.481 4.120 0.000 0.000 0.295 115 V C -0.630 175.499 176.094 0.059 0.000 1.035 115 V CA -0.896 61.398 62.300 -0.010 0.000 0.896 115 V CB 0.955 32.726 31.823 -0.087 0.000 0.986 115 V HN 0.544 nan 8.190 nan 0.000 0.447 116 F N 5.520 125.429 119.950 -0.068 0.000 2.427 116 F HA 0.759 5.287 4.527 0.000 0.000 0.346 116 F C -0.489 175.294 175.800 -0.028 0.000 1.120 116 F CA -0.905 57.075 58.000 -0.034 0.000 1.033 116 F CB 1.489 40.478 39.000 -0.019 0.000 1.126 116 F HN 0.249 nan 8.300 nan 0.000 0.462 117 V N 7.650 127.203 119.914 -0.601 0.000 2.487 117 V HA 0.405 4.525 4.120 0.000 0.000 0.298 117 V C -1.087 174.601 176.094 -0.676 0.000 1.028 117 V CA -0.781 61.218 62.300 -0.502 0.000 0.860 117 V CB 1.591 33.374 31.823 -0.068 0.000 0.991 117 V HN 0.670 nan 8.190 nan 0.000 0.427 118 L N 8.857 129.731 121.223 -0.581 0.000 2.337 118 L HA 0.614 4.955 4.340 0.000 0.000 0.269 118 L C -2.288 174.511 176.870 -0.118 0.000 1.018 118 L CA -1.800 52.838 54.840 -0.337 0.000 0.876 118 L CB 1.533 43.461 42.059 -0.219 0.000 1.236 118 L HN 0.401 nan 8.230 nan 0.000 0.436 119 P HA 0.099 nan 4.420 nan 0.000 0.269 119 P C -1.074 176.182 177.300 -0.073 0.000 1.209 119 P CA -0.011 63.081 63.100 -0.013 0.000 0.776 119 P CB 0.993 32.749 31.700 0.095 0.000 0.876 120 L N 1.676 122.803 121.223 -0.159 0.000 2.343 120 L HA 0.275 4.615 4.340 0.000 0.000 0.278 120 L C 0.727 177.598 176.870 0.001 0.000 0.996 120 L CA -0.615 54.087 54.840 -0.230 0.000 0.831 120 L CB 1.744 43.290 42.059 -0.854 0.000 1.232 120 L HN 0.329 nan 8.230 nan 0.000 0.413 121 S N 2.434 118.223 115.700 0.149 0.000 2.422 121 S HA 0.774 5.244 4.470 0.000 0.000 0.283 121 S C 0.145 174.939 174.600 0.323 0.000 1.163 121 S CA 0.231 58.542 58.200 0.185 0.000 1.054 121 S CB 0.151 63.410 63.200 0.098 0.000 0.967 121 S HN 0.896 nan 8.310 nan 0.000 0.499 122 G N 3.531 112.528 108.800 0.329 0.000 2.317 122 G HA2 0.210 4.170 3.960 0.000 0.000 0.293 122 G HA3 0.210 4.170 3.960 0.000 0.000 0.293 122 G C -1.844 173.120 174.900 0.105 0.000 1.287 122 G CA -0.869 44.303 45.100 0.120 0.000 0.850 122 G HN 0.458 nan 8.290 nan 0.000 0.515 123 E N 0.654 120.804 120.200 -0.083 0.000 2.328 123 E HA 0.459 4.809 4.350 0.000 0.000 0.265 123 E C 0.734 177.406 176.600 0.120 0.000 1.057 123 E CA 0.299 56.711 56.400 0.019 0.000 0.916 123 E CB 1.065 30.761 29.700 -0.006 0.000 0.993 123 E HN 0.888 nan 8.360 nan 0.000 0.446 124 A N 6.661 129.578 122.820 0.161 0.000 2.454 124 A HA 0.291 4.611 4.320 0.000 0.000 0.260 124 A C -1.864 175.652 177.584 -0.112 0.000 1.106 124 A CA -1.139 50.955 52.037 0.095 0.000 0.780 124 A CB -0.165 18.903 19.000 0.112 0.000 1.044 124 A HN 0.331 nan 8.150 nan 0.000 0.498 125 P HA 0.204 nan 4.420 nan 0.000 0.271 125 P C -0.675 176.435 177.300 -0.317 0.000 1.218 125 P CA 0.020 62.642 63.100 -0.798 0.000 0.780 125 P CB 0.853 31.226 31.700 -2.211 0.000 0.901 126 E N 2.017 122.195 120.200 -0.036 0.000 2.179 126 E HA 0.332 4.682 4.350 0.000 0.000 0.275 126 E C -0.157 176.599 176.600 0.260 0.000 0.945 126 E CA -0.770 55.694 56.400 0.106 0.000 0.792 126 E CB 1.555 31.314 29.700 0.098 0.000 1.125 126 E HN 0.286 nan 8.360 nan 0.000 0.397 127 R N 1.542 122.203 120.500 0.268 0.000 2.202 127 R HA 0.500 4.840 4.340 0.000 0.000 0.334 127 R C -0.680 175.797 176.300 0.295 0.000 1.036 127 R CA -0.243 56.033 56.100 0.294 0.000 0.878 127 R CB 1.151 31.577 30.300 0.210 0.000 1.067 127 R HN 0.436 nan 8.270 nan 0.000 0.457 128 A N 3.188 126.150 122.820 0.237 0.000 2.380 128 A HA 0.443 4.764 4.320 0.000 0.000 0.315 128 A C -0.991 176.528 177.584 -0.107 0.000 1.101 128 A CA -0.731 51.412 52.037 0.177 0.000 0.771 128 A CB 0.819 19.890 19.000 0.120 0.000 1.287 128 A HN 0.667 nan 8.150 nan 0.000 0.436 129 F N 1.248 120.873 119.950 -0.542 0.000 2.578 129 F HA 0.288 4.815 4.527 0.000 0.000 0.376 129 F C 0.235 175.795 175.800 -0.401 0.000 1.085 129 F CA 0.628 58.086 58.000 -0.903 0.000 1.260 129 F CB 0.419 38.963 39.000 -0.760 0.000 1.095 129 F HN 0.609 nan 8.300 nan 0.000 0.573 130 D N 4.329 124.101 120.400 -1.047 0.000 2.381 130 D HA 0.153 4.793 4.640 0.000 0.000 0.235 130 D C 0.753 176.545 176.300 -0.846 0.000 1.068 130 D CA -0.365 53.238 54.000 -0.663 0.000 0.832 130 D CB 1.303 41.847 40.800 -0.426 0.000 1.101 130 D HN 0.615 nan 8.370 nan 0.000 0.515 131 E N 2.748 122.683 120.200 -0.442 0.000 2.038 131 E HA -0.298 4.053 4.350 0.000 0.000 0.195 131 E C 1.573 178.058 176.600 -0.191 0.000 1.000 131 E CA 1.743 58.006 56.400 -0.229 0.000 0.803 131 E CB 0.002 29.677 29.700 -0.042 0.000 0.750 131 E HN 0.692 nan 8.360 nan 0.000 0.448 132 Q N -0.879 118.826 119.800 -0.157 0.000 2.062 132 Q HA -0.212 4.129 4.340 0.000 0.000 0.209 132 Q C 1.959 177.902 176.000 -0.095 0.000 0.996 132 Q CA 2.943 58.686 55.803 -0.100 0.000 0.859 132 Q CB -0.251 28.438 28.738 -0.082 0.000 0.920 132 Q HN 0.557 nan 8.270 nan 0.000 0.415 133 T N -5.482 108.979 114.554 -0.154 0.000 3.040 133 T HA 0.312 4.662 4.350 0.000 0.000 0.252 133 T C 1.309 175.974 174.700 -0.059 0.000 1.064 133 T CA 0.639 62.687 62.100 -0.087 0.000 1.110 133 T CB 0.694 69.483 68.868 -0.131 0.000 0.921 133 T HN 0.541 nan 8.240 nan 0.000 0.480 134 G N 1.163 109.786 108.800 -0.295 0.000 2.176 134 G HA2 -0.163 3.797 3.960 0.000 0.000 0.253 134 G HA3 -0.163 3.797 3.960 0.000 0.000 0.253 134 G C -0.064 174.691 174.900 -0.242 0.000 0.979 134 G CA 0.200 45.156 45.100 -0.240 0.000 0.641 134 G HN 0.490 nan 8.290 nan 0.000 0.530 135 L N -0.791 120.194 121.223 -0.397 0.000 2.544 135 L HA 0.753 5.093 4.340 0.000 0.000 0.256 135 L C 0.382 177.046 176.870 -0.344 0.000 1.097 135 L CA -0.831 53.840 54.840 -0.282 0.000 0.812 135 L CB 0.103 41.944 42.059 -0.364 0.000 1.440 135 L HN -0.002 nan 8.230 nan 0.000 0.496 136 F N 1.687 121.534 119.950 -0.171 0.000 2.291 136 F HA 0.430 4.957 4.527 0.000 0.000 0.368 136 F C 0.288 175.991 175.800 -0.162 0.000 1.085 136 F CA -0.199 57.734 58.000 -0.112 0.000 1.165 136 F CB 0.396 39.348 39.000 -0.080 0.000 1.429 136 F HN 0.058 nan 8.300 nan 0.000 0.503 137 L N 1.371 122.536 121.223 -0.096 0.000 2.387 137 L HA 0.411 4.751 4.340 0.000 0.000 0.266 137 L C -0.209 176.702 176.870 0.068 0.000 1.059 137 L CA -1.147 53.614 54.840 -0.131 0.000 0.801 137 L CB 0.837 42.809 42.059 -0.145 0.000 1.223 137 L HN 0.333 nan 8.230 nan 0.000 0.456 138 W N 1.493 122.844 121.300 0.086 0.000 2.210 138 W HA 0.092 4.753 4.660 0.001 0.000 0.330 138 W C 0.557 177.196 176.519 0.200 0.000 1.334 138 W CA -0.351 57.060 57.345 0.110 0.000 1.227 138 W CB 0.184 29.675 29.460 0.052 0.000 1.178 138 W HN 0.380 nan 8.180 nan 0.000 0.560 139 L N 1.316 122.799 121.223 0.433 0.000 2.670 139 L HA 0.353 4.693 4.340 0.000 0.000 0.177 139 L C 0.428 177.507 176.870 0.348 0.000 1.181 139 L CA 1.407 56.432 54.840 0.309 0.000 0.856 139 L CB -0.278 41.898 42.059 0.193 0.000 1.205 139 L HN 0.490 nan 8.230 nan 0.000 0.506 140 E N 0.000 120.394 120.200 0.324 0.000 2.725 140 E HA 0.000 4.350 4.350 0.000 0.000 0.291 140 E CA 0.000 56.582 56.400 0.304 0.000 0.976 140 E CB 0.000 29.788 29.700 0.147 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440