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 2bex_1_D DATA FIRST_RESID 0 DATA SEQUENCE MKPPQFTWAQ WFETQHINMT SQQcTNAMQV INNYQRRcKN QNTFLLTTFA DATA SEQUENCE NVVNVcGNPN MTcPSNKTRK NcHHSGSQVP LIHcNLTTPS PQNISNcRYA DATA SEQUENCE QTPANMFYIV AcDNRDQRRD PPQYPVVPVH LDRII 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.169 176.300 -0.219 0.000 1.140 0 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 0 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 1 K N 3.445 123.633 120.400 -0.353 0.000 2.477 1 K HA 0.029 4.294 4.320 -0.090 0.000 0.275 1 K C -2.159 173.965 176.600 -0.795 0.000 1.054 1 K CA -0.501 55.233 56.287 -0.921 0.000 1.135 1 K CB 0.069 31.861 32.500 -1.181 0.000 0.854 1 K HN 0.163 nan 8.250 nan 0.000 0.484 2 P HA -0.032 nan 4.420 nan 0.000 0.261 2 P C -2.353 174.596 177.300 -0.585 0.000 1.183 2 P CA -1.094 61.612 63.100 -0.657 0.000 0.761 2 P CB 0.541 31.760 31.700 -0.802 0.000 0.785 3 P HA -0.224 nan 4.420 nan 0.000 0.217 3 P C 1.699 178.804 177.300 -0.324 0.000 1.151 3 P CA 1.675 64.584 63.100 -0.319 0.000 0.849 3 P CB -0.221 31.344 31.700 -0.226 0.000 0.787 4 Q N -1.023 118.512 119.800 -0.441 0.000 2.500 4 Q HA -0.078 4.208 4.340 -0.090 0.000 0.213 4 Q C 0.100 175.884 176.000 -0.360 0.000 0.974 4 Q CA 0.941 56.485 55.803 -0.432 0.000 0.918 4 Q CB -0.705 27.701 28.738 -0.553 0.000 0.980 4 Q HN 0.302 nan 8.270 nan 0.000 0.505 5 F N 1.577 121.367 119.950 -0.268 0.000 2.492 5 F HA 0.333 4.803 4.527 -0.094 0.000 0.327 5 F C 0.890 176.534 175.800 -0.260 0.000 1.079 5 F CA -1.175 56.684 58.000 -0.235 0.000 0.967 5 F CB 1.732 40.569 39.000 -0.271 0.000 1.169 5 F HN -0.124 nan 8.300 nan 0.000 0.472 6 T N -2.494 112.111 114.554 0.084 0.000 2.862 6 T HA 0.132 4.428 4.350 -0.090 0.000 0.276 6 T C 0.653 175.366 174.700 0.021 0.000 0.974 6 T CA -0.547 61.557 62.100 0.006 0.000 0.966 6 T CB 0.940 69.872 68.868 0.106 0.000 1.072 6 T HN 0.678 nan 8.240 nan 0.000 0.538 7 W N 0.220 121.635 121.300 0.192 0.000 2.363 7 W HA 0.078 4.681 4.660 -0.094 0.000 0.296 7 W C 2.851 179.549 176.519 0.298 0.000 1.212 7 W CA 0.873 58.374 57.345 0.261 0.000 1.260 7 W CB -0.538 29.043 29.460 0.202 0.000 1.131 7 W HN 0.903 nan 8.180 nan 0.000 0.530 8 A N -0.062 123.020 122.820 0.437 0.000 1.930 8 A HA -0.240 4.025 4.320 -0.090 0.000 0.217 8 A C 1.851 179.619 177.584 0.308 0.000 1.175 8 A CA 1.637 53.920 52.037 0.411 0.000 0.627 8 A CB -0.733 18.504 19.000 0.395 0.000 0.815 8 A HN 0.426 nan 8.150 nan 0.000 0.443 9 Q N -1.701 118.180 119.800 0.136 0.000 2.167 9 Q HA -0.160 4.125 4.340 -0.090 0.000 0.202 9 Q C 2.028 177.893 176.000 -0.225 0.000 0.970 9 Q CA 1.205 56.943 55.803 -0.108 0.000 0.855 9 Q CB -0.254 28.443 28.738 -0.069 0.000 0.911 9 Q HN 0.918 nan 8.270 nan 0.000 0.438 10 W N 0.456 121.596 121.300 -0.266 0.000 2.388 10 W HA -0.209 4.393 4.660 -0.095 0.000 0.294 10 W C 1.725 178.181 176.519 -0.105 0.000 1.212 10 W CA 0.500 57.669 57.345 -0.293 0.000 1.271 10 W CB -0.057 29.345 29.460 -0.096 0.000 1.126 10 W HN 0.141 nan 8.180 nan 0.000 0.535 11 F N 1.871 121.854 119.950 0.055 0.000 2.102 11 F HA -0.231 4.240 4.527 -0.094 0.000 0.298 11 F C 2.486 178.261 175.800 -0.042 0.000 1.105 11 F CA 2.569 60.598 58.000 0.048 0.000 1.239 11 F CB -0.870 38.270 39.000 0.233 0.000 0.991 11 F HN -0.108 nan 8.300 nan 0.000 0.474 12 E N -0.650 119.584 120.200 0.057 0.000 2.077 12 E HA -0.193 4.103 4.350 -0.090 0.000 0.193 12 E C 2.029 178.464 176.600 -0.274 0.000 0.989 12 E CA 1.769 58.116 56.400 -0.088 0.000 0.800 12 E CB -0.208 29.348 29.700 -0.239 0.000 0.746 12 E HN 0.399 nan 8.360 nan 0.000 0.452 13 T N 0.794 115.121 114.554 -0.378 0.000 2.788 13 T HA -0.174 4.122 4.350 -0.090 0.000 0.268 13 T C 1.747 176.196 174.700 -0.418 0.000 1.044 13 T CA 1.558 63.438 62.100 -0.366 0.000 1.139 13 T CB -0.105 68.486 68.868 -0.463 0.000 0.867 13 T HN 0.288 nan 8.240 nan 0.000 0.454 14 Q N -0.564 118.778 119.800 -0.763 0.000 2.204 14 Q HA 0.035 4.321 4.340 -0.090 0.000 0.198 14 Q C 1.656 176.945 176.000 -1.184 0.000 0.946 14 Q CA 0.787 55.959 55.803 -1.051 0.000 0.859 14 Q CB 0.200 28.021 28.738 -1.529 0.000 0.946 14 Q HN 0.627 nan 8.270 nan 0.000 0.474 15 H N -1.418 117.232 119.070 -0.700 0.000 2.755 15 H HA 0.206 4.706 4.556 -0.092 0.000 0.273 15 H C 1.088 176.240 175.328 -0.294 0.000 1.055 15 H CA 0.158 55.807 56.048 -0.665 0.000 1.191 15 H CB 1.299 30.497 29.762 -0.940 0.000 1.536 15 H HN 0.150 nan 8.280 nan 0.000 0.529 16 I N 0.476 120.994 120.570 -0.086 0.000 3.812 16 I HA -0.032 4.084 4.170 -0.090 0.000 0.292 16 I C 1.404 177.563 176.117 0.069 0.000 1.206 16 I CA 0.452 61.774 61.300 0.036 0.000 1.370 16 I CB -0.907 37.144 38.000 0.084 0.000 1.328 16 I HN 0.137 nan 8.210 nan 0.000 0.453 17 N N 2.634 121.358 118.700 0.041 0.000 2.807 17 N HA 0.277 4.963 4.740 -0.090 0.000 0.259 17 N C 0.242 175.727 175.510 -0.041 0.000 1.149 17 N CA -0.066 52.986 53.050 0.003 0.000 1.042 17 N CB -0.413 38.066 38.487 -0.014 0.000 1.367 17 N HN 0.259 nan 8.380 nan 0.000 0.516 18 M N 2.371 121.838 119.600 -0.223 0.000 2.201 18 M HA 0.127 4.552 4.480 -0.090 0.000 0.345 18 M C 1.485 177.567 176.300 -0.362 0.000 1.352 18 M CA -0.237 54.659 55.300 -0.674 0.000 1.218 18 M CB 0.405 32.401 32.600 -1.008 0.000 1.512 18 M HN 0.585 nan 8.290 nan 0.000 0.447 19 T N 0.129 114.523 114.554 -0.268 0.000 3.023 19 T HA 0.146 4.442 4.350 -0.090 0.000 0.266 19 T C 0.575 175.184 174.700 -0.152 0.000 1.093 19 T CA 0.300 62.306 62.100 -0.156 0.000 1.129 19 T CB 0.002 68.816 68.868 -0.090 0.000 0.899 19 T HN 0.554 nan 8.240 nan 0.000 0.491 20 S N 0.145 115.724 115.700 -0.201 0.000 2.677 20 S HA 0.438 4.854 4.470 -0.090 0.000 0.304 20 S C 0.531 175.030 174.600 -0.169 0.000 1.108 20 S CA -0.842 57.268 58.200 -0.150 0.000 0.944 20 S CB 2.257 65.388 63.200 -0.115 0.000 1.127 20 S HN 0.269 nan 8.310 nan 0.000 0.511 21 Q N -0.227 119.506 119.800 -0.113 0.000 2.311 21 Q HA 0.093 4.379 4.340 -0.090 0.000 0.203 21 Q C -0.296 175.651 176.000 -0.088 0.000 0.954 21 Q CA 0.993 56.739 55.803 -0.096 0.000 0.885 21 Q CB 0.288 28.988 28.738 -0.062 0.000 0.963 21 Q HN 0.384 nan 8.270 nan 0.000 0.471 22 Q N -1.075 118.678 119.800 -0.079 0.000 2.333 22 Q HA 0.153 4.439 4.340 -0.090 0.000 0.267 22 Q C 0.389 176.355 176.000 -0.058 0.000 1.012 22 Q CA -0.258 55.517 55.803 -0.046 0.000 0.824 22 Q CB 1.681 30.412 28.738 -0.012 0.000 1.290 22 Q HN 0.242 nan 8.270 nan 0.000 0.449 23 c N 1.182 119.768 118.600 -0.023 0.000 2.398 23 c HA -0.178 4.338 4.570 -0.090 0.000 0.276 23 c C 2.451 176.519 174.090 -0.036 0.000 1.222 23 c CA 1.609 57.925 56.329 -0.022 0.000 1.746 23 c CB -0.492 42.052 42.510 0.056 0.000 2.039 23 c HN 0.867 nan 8.230 nan 0.000 0.470 24 T N 0.705 115.309 114.554 0.084 0.000 2.653 24 T HA -0.226 4.070 4.350 -0.090 0.000 0.268 24 T C 1.363 176.104 174.700 0.069 0.000 1.035 24 T CA 2.214 64.411 62.100 0.161 0.000 1.154 24 T CB -0.591 68.367 68.868 0.150 0.000 0.862 24 T HN 0.682 nan 8.240 nan 0.000 0.441 25 N N 0.437 119.145 118.700 0.014 0.000 2.290 25 N HA 0.161 4.847 4.740 -0.090 0.000 0.179 25 N C 2.170 177.658 175.510 -0.038 0.000 1.016 25 N CA 0.635 53.680 53.050 -0.008 0.000 0.871 25 N CB -0.123 38.352 38.487 -0.021 0.000 0.987 25 N HN 0.327 nan 8.380 nan 0.000 0.431 26 A N 0.977 123.749 122.820 -0.080 0.000 1.972 26 A HA -0.082 4.183 4.320 -0.090 0.000 0.219 26 A C 1.961 179.535 177.584 -0.016 0.000 1.169 26 A CA 1.126 53.095 52.037 -0.113 0.000 0.635 26 A CB -0.219 18.601 19.000 -0.299 0.000 0.810 26 A HN 0.153 nan 8.150 nan 0.000 0.446 27 M N -0.376 119.191 119.600 -0.056 0.000 2.492 27 M HA -0.064 4.361 4.480 -0.090 0.000 0.262 27 M C 2.000 178.293 176.300 -0.012 0.000 1.090 27 M CA 0.793 56.034 55.300 -0.099 0.000 1.110 27 M CB -1.250 31.067 32.600 -0.471 0.000 1.407 27 M HN 0.543 nan 8.290 nan 0.000 0.470 28 Q N -0.186 119.619 119.800 0.010 0.000 2.002 28 Q HA -0.161 4.125 4.340 -0.090 0.000 0.204 28 Q C 2.192 178.189 176.000 -0.005 0.000 0.988 28 Q CA 1.694 57.509 55.803 0.021 0.000 0.843 28 Q CB -0.392 28.353 28.738 0.012 0.000 0.908 28 Q HN 0.306 nan 8.270 nan 0.000 0.420 29 V N 1.161 121.063 119.914 -0.019 0.000 2.332 29 V HA -0.288 3.778 4.120 -0.090 0.000 0.248 29 V C 2.188 178.253 176.094 -0.049 0.000 1.055 29 V CA 1.715 63.967 62.300 -0.080 0.000 1.038 29 V CB -0.559 31.255 31.823 -0.015 0.000 0.651 29 V HN 0.348 nan 8.190 nan 0.000 0.450 30 I N 0.390 121.034 120.570 0.123 0.000 2.142 30 I HA -0.241 3.874 4.170 -0.090 0.000 0.240 30 I C 2.337 178.627 176.117 0.289 0.000 1.078 30 I CA 1.673 63.137 61.300 0.274 0.000 1.343 30 I CB -0.551 37.486 38.000 0.063 0.000 1.046 30 I HN 0.354 nan 8.210 nan 0.000 0.405 31 N N 0.854 119.643 118.700 0.147 0.000 2.309 31 N HA -0.185 4.501 4.740 -0.090 0.000 0.182 31 N C 1.581 177.167 175.510 0.125 0.000 1.018 31 N CA 1.130 54.274 53.050 0.155 0.000 0.876 31 N CB -0.693 37.878 38.487 0.140 0.000 0.972 31 N HN 0.368 nan 8.380 nan 0.000 0.434 32 N N 0.370 119.089 118.700 0.032 0.000 2.166 32 N HA -0.123 4.563 4.740 -0.090 0.000 0.186 32 N C 1.459 176.950 175.510 -0.032 0.000 1.019 32 N CA 1.011 54.032 53.050 -0.048 0.000 0.856 32 N CB -0.225 38.167 38.487 -0.159 0.000 0.993 32 N HN 0.251 nan 8.380 nan 0.000 0.426 33 Y N 0.074 120.443 120.300 0.115 0.000 2.139 33 Y HA -0.208 4.289 4.550 -0.089 0.000 0.282 33 Y C 1.572 177.493 175.900 0.036 0.000 1.179 33 Y CA 1.562 59.709 58.100 0.078 0.000 1.161 33 Y CB -0.009 38.533 38.460 0.137 0.000 0.970 33 Y HN 0.299 nan 8.280 nan 0.000 0.511 34 Q N -1.290 118.644 119.800 0.223 0.000 2.135 34 Q HA 0.324 4.610 4.340 -0.090 0.000 0.222 34 Q C 0.585 176.647 176.000 0.103 0.000 0.808 34 Q CA 0.332 56.217 55.803 0.136 0.000 1.049 34 Q CB 1.047 29.873 28.738 0.146 0.000 1.168 34 Q HN 0.343 nan 8.270 nan 0.000 0.483 35 R N 1.621 122.177 120.500 0.092 0.000 3.322 35 R HA -0.195 4.091 4.340 -0.090 0.000 0.253 35 R C -0.318 176.028 176.300 0.078 0.000 0.987 35 R CA 1.385 57.526 56.100 0.068 0.000 0.666 35 R CB -2.465 27.861 30.300 0.044 0.000 1.072 35 R HN 0.158 nan 8.270 nan 0.000 0.447 36 R N -0.408 120.155 120.500 0.105 0.000 2.508 36 R HA 0.358 4.643 4.340 -0.090 0.000 0.283 36 R C -1.083 175.295 176.300 0.130 0.000 1.120 36 R CA -0.181 55.981 56.100 0.104 0.000 0.958 36 R CB 1.269 31.633 30.300 0.105 0.000 1.215 36 R HN 0.516 nan 8.270 nan 0.000 0.427 37 c N 4.386 123.059 118.600 0.123 0.000 2.629 37 c HA 0.250 4.766 4.570 -0.090 0.000 0.410 37 c C 0.766 174.963 174.090 0.179 0.000 1.339 37 c CA -0.413 56.020 56.329 0.173 0.000 1.810 37 c CB -0.241 42.354 42.510 0.142 0.000 2.549 37 c HN 0.463 nan 8.230 nan 0.000 0.589 38 K N 2.532 123.068 120.400 0.227 0.000 2.401 38 K HA -0.027 4.239 4.320 -0.090 0.000 0.278 38 K C 1.072 177.803 176.600 0.217 0.000 1.018 38 K CA 0.093 56.491 56.287 0.185 0.000 0.981 38 K CB 0.498 33.071 32.500 0.122 0.000 0.933 38 K HN 0.653 nan 8.250 nan 0.000 0.477 39 N N 2.362 121.141 118.700 0.132 0.000 2.244 39 N HA -0.175 4.511 4.740 -0.090 0.000 0.183 39 N C -0.349 175.247 175.510 0.143 0.000 1.016 39 N CA 1.290 54.397 53.050 0.094 0.000 0.866 39 N CB 0.390 38.911 38.487 0.058 0.000 0.980 39 N HN 0.629 nan 8.380 nan 0.000 0.430 40 Q N -1.931 117.960 119.800 0.152 0.000 2.522 40 Q HA 0.356 4.641 4.340 -0.090 0.000 0.285 40 Q C -1.977 174.057 176.000 0.057 0.000 0.982 40 Q CA -1.122 54.764 55.803 0.137 0.000 0.805 40 Q CB 1.147 29.927 28.738 0.070 0.000 1.457 40 Q HN 0.080 nan 8.270 nan 0.000 0.394 41 N N -0.216 118.483 118.700 -0.002 0.000 2.521 41 N HA 0.356 5.041 4.740 -0.090 0.000 0.269 41 N C -1.985 173.423 175.510 -0.170 0.000 1.079 41 N CA -0.041 52.916 53.050 -0.156 0.000 0.980 41 N CB 2.724 40.991 38.487 -0.367 0.000 1.667 41 N HN 0.629 nan 8.380 nan 0.000 0.498 42 T N 2.867 117.337 114.554 -0.141 0.000 2.794 42 T HA 0.487 4.783 4.350 -0.090 0.000 0.280 42 T C -0.888 173.649 174.700 -0.271 0.000 0.987 42 T CA -0.075 61.963 62.100 -0.105 0.000 0.993 42 T CB 0.177 69.029 68.868 -0.027 0.000 0.939 42 T HN 0.271 nan 8.240 nan 0.000 0.449 43 F N 2.691 122.592 119.950 -0.083 0.000 2.411 43 F HA 0.458 4.929 4.527 -0.093 0.000 0.352 43 F C 0.142 175.853 175.800 -0.149 0.000 1.123 43 F CA -1.011 56.917 58.000 -0.120 0.000 1.044 43 F CB 0.965 39.889 39.000 -0.127 0.000 1.135 43 F HN 0.211 nan 8.300 nan 0.000 0.461 44 L N 5.278 126.500 121.223 -0.002 0.000 2.265 44 L HA 0.281 4.566 4.340 -0.090 0.000 0.288 44 L C 0.084 176.945 176.870 -0.015 0.000 1.058 44 L CA -0.461 54.330 54.840 -0.081 0.000 0.809 44 L CB 0.899 42.816 42.059 -0.237 0.000 1.179 44 L HN 0.598 nan 8.230 nan 0.000 0.429 45 L N 3.697 124.912 121.223 -0.014 0.000 2.672 45 L HA 0.182 4.467 4.340 -0.090 0.000 0.238 45 L C 0.444 177.316 176.870 0.004 0.000 1.392 45 L CA 0.220 55.054 54.840 -0.010 0.000 1.238 45 L CB -0.546 41.498 42.059 -0.026 0.000 1.548 45 L HN 0.645 nan 8.230 nan 0.000 0.423 46 T N -1.154 113.409 114.554 0.015 0.000 2.838 46 T HA 0.469 4.765 4.350 -0.090 0.000 0.292 46 T C 0.022 174.755 174.700 0.054 0.000 1.113 46 T CA -0.367 61.756 62.100 0.038 0.000 1.008 46 T CB 1.797 70.705 68.868 0.066 0.000 1.259 46 T HN 0.332 nan 8.240 nan 0.000 0.520 47 T N 0.634 115.229 114.554 0.068 0.000 2.882 47 T HA 0.353 4.649 4.350 -0.090 0.000 0.287 47 T C 1.040 175.822 174.700 0.136 0.000 1.014 47 T CA -0.561 61.602 62.100 0.105 0.000 1.049 47 T CB 0.510 69.436 68.868 0.097 0.000 1.001 47 T HN 0.499 nan 8.240 nan 0.000 0.525 48 F N 1.800 121.778 119.950 0.046 0.000 2.134 48 F HA 0.040 4.502 4.527 -0.108 0.000 0.299 48 F C 2.559 178.343 175.800 -0.026 0.000 1.097 48 F CA 1.601 59.631 58.000 0.051 0.000 1.264 48 F CB -1.055 37.998 39.000 0.087 0.000 1.001 48 F HN 0.775 nan 8.300 nan 0.000 0.479 49 A N 0.550 123.385 122.820 0.025 0.000 1.892 49 A HA -0.292 3.974 4.320 -0.090 0.000 0.218 49 A C 2.063 179.520 177.584 -0.211 0.000 1.188 49 A CA 2.211 54.163 52.037 -0.142 0.000 0.631 49 A CB -1.116 17.934 19.000 0.083 0.000 0.822 49 A HN 0.514 nan 8.150 nan 0.000 0.447 50 N N -0.028 118.622 118.700 -0.082 0.000 2.104 50 N HA -0.125 4.561 4.740 -0.090 0.000 0.190 50 N C 1.607 177.078 175.510 -0.065 0.000 1.024 50 N CA 1.596 54.620 53.050 -0.043 0.000 0.853 50 N CB -0.626 37.881 38.487 0.034 0.000 1.008 50 N HN 0.283 nan 8.380 nan 0.000 0.424 51 V N 0.296 120.142 119.914 -0.113 0.000 2.295 51 V HA -0.172 3.894 4.120 -0.090 0.000 0.246 51 V C 2.321 178.247 176.094 -0.280 0.000 1.049 51 V CA 1.203 63.441 62.300 -0.102 0.000 1.024 51 V CB -0.681 31.030 31.823 -0.187 0.000 0.648 51 V HN 0.092 nan 8.190 nan 0.000 0.447 52 V N 1.101 120.688 119.914 -0.545 0.000 2.392 52 V HA -0.300 3.766 4.120 -0.090 0.000 0.249 52 V C 2.757 178.633 176.094 -0.363 0.000 1.059 52 V CA 2.496 64.442 62.300 -0.589 0.000 1.051 52 V CB -1.893 29.346 31.823 -0.974 0.000 0.658 52 V HN 0.810 nan 8.190 nan 0.000 0.455 53 N N -0.106 118.434 118.700 -0.266 0.000 2.120 53 N HA -0.182 4.503 4.740 -0.090 0.000 0.188 53 N C 1.943 177.366 175.510 -0.145 0.000 1.024 53 N CA 1.859 54.812 53.050 -0.162 0.000 0.852 53 N CB -0.668 37.761 38.487 -0.097 0.000 1.003 53 N HN 0.334 nan 8.380 nan 0.000 0.424 54 V N 0.119 119.963 119.914 -0.117 0.000 2.392 54 V HA -0.256 3.810 4.120 -0.090 0.000 0.249 54 V C 2.599 178.586 176.094 -0.178 0.000 1.059 54 V CA 1.492 63.740 62.300 -0.087 0.000 1.051 54 V CB -0.959 30.857 31.823 -0.011 0.000 0.658 54 V HN 0.793 nan 8.190 nan 0.000 0.455 55 c N 1.004 119.432 118.600 -0.287 0.000 2.410 55 c HA -0.069 4.447 4.570 -0.090 0.000 0.281 55 c C 2.705 176.342 174.090 -0.755 0.000 1.318 55 c CA 0.905 56.884 56.329 -0.583 0.000 1.776 55 c CB -1.687 40.588 42.510 -0.392 0.000 1.942 55 c HN 0.700 nan 8.230 nan 0.000 0.508 56 G N 0.009 108.585 108.800 -0.373 0.000 2.813 56 G HA2 0.002 3.908 3.960 -0.090 0.000 0.209 56 G HA3 0.002 3.908 3.960 -0.090 0.000 0.209 56 G C 0.358 175.168 174.900 -0.150 0.000 1.150 56 G CA -0.137 44.821 45.100 -0.237 0.000 0.785 56 G HN 0.655 nan 8.290 nan 0.000 0.535 57 N N 1.164 119.788 118.700 -0.126 0.000 2.399 57 N HA 0.262 4.948 4.740 -0.090 0.000 0.250 57 N C -2.443 173.160 175.510 0.157 0.000 1.272 57 N CA -1.142 51.924 53.050 0.026 0.000 0.928 57 N CB 0.679 39.204 38.487 0.063 0.000 1.158 57 N HN -0.023 nan 8.380 nan 0.000 0.463 58 P HA -0.063 nan 4.420 nan 0.000 0.261 58 P C -1.219 176.151 177.300 0.117 0.000 1.183 58 P CA 0.330 63.488 63.100 0.096 0.000 0.761 58 P CB 0.103 31.821 31.700 0.030 0.000 0.785 59 N N 3.394 122.145 118.700 0.086 0.000 2.365 59 N HA 0.117 4.802 4.740 -0.090 0.000 0.265 59 N C 0.492 175.931 175.510 -0.119 0.000 1.288 59 N CA 0.249 53.243 53.050 -0.093 0.000 0.869 59 N CB -0.230 38.235 38.487 -0.036 0.000 1.071 59 N HN 0.502 nan 8.380 nan 0.000 0.480 60 M N -1.076 118.406 119.600 -0.197 0.000 2.644 60 M HA 0.499 4.925 4.480 -0.090 0.000 0.304 60 M C -0.543 175.687 176.300 -0.116 0.000 1.215 60 M CA -0.952 54.278 55.300 -0.115 0.000 0.871 60 M CB 1.506 34.062 32.600 -0.074 0.000 1.740 60 M HN 0.056 nan 8.290 nan 0.000 0.464 61 T N 1.417 115.927 114.554 -0.073 0.000 2.902 61 T HA 0.112 4.408 4.350 -0.090 0.000 0.301 61 T C -0.297 174.372 174.700 -0.052 0.000 1.012 61 T CA -0.090 61.975 62.100 -0.059 0.000 1.151 61 T CB -0.319 68.524 68.868 -0.041 0.000 0.946 61 T HN 0.694 nan 8.240 nan 0.000 0.542 62 c N 7.535 126.105 118.600 -0.049 0.000 2.624 62 c HA 0.160 4.676 4.570 -0.090 0.000 0.397 62 c C -0.529 173.555 174.090 -0.010 0.000 1.331 62 c CA -1.278 55.034 56.329 -0.028 0.000 1.716 62 c CB 0.002 42.498 42.510 -0.022 0.000 2.452 62 c HN 0.749 nan 8.230 nan 0.000 0.586 63 P HA -0.161 nan 4.420 nan 0.000 0.216 63 P C 1.705 179.012 177.300 0.012 0.000 1.150 63 P CA 1.919 65.023 63.100 0.006 0.000 0.843 63 P CB 0.085 31.792 31.700 0.013 0.000 0.787 64 S N -1.872 113.844 115.700 0.026 0.000 2.345 64 S HA -0.056 4.360 4.470 -0.090 0.000 0.219 64 S C 1.279 175.888 174.600 0.015 0.000 1.031 64 S CA 1.072 59.293 58.200 0.035 0.000 0.984 64 S CB -1.762 61.486 63.200 0.080 0.000 0.874 64 S HN 0.175 nan 8.310 nan 0.000 0.451 65 N N 0.733 119.436 118.700 0.005 0.000 2.626 65 N HA 0.615 5.301 4.740 -0.090 0.000 0.242 65 N C 0.519 176.017 175.510 -0.020 0.000 1.005 65 N CA -0.012 53.029 53.050 -0.015 0.000 0.905 65 N CB 0.640 39.107 38.487 -0.034 0.000 1.128 65 N HN 0.710 nan 8.380 nan 0.000 0.512 66 K N -0.186 120.203 120.400 -0.018 0.000 2.360 66 K HA 0.031 4.297 4.320 -0.090 0.000 0.201 66 K C 2.286 178.871 176.600 -0.026 0.000 1.046 66 K CA 2.104 58.378 56.287 -0.021 0.000 0.945 66 K CB -1.413 31.077 32.500 -0.017 0.000 0.750 66 K HN 0.902 nan 8.250 nan 0.000 0.464 67 T N 0.170 114.708 114.554 -0.027 0.000 2.951 67 T HA 0.031 4.327 4.350 -0.090 0.000 0.268 67 T C 1.434 176.113 174.700 -0.034 0.000 1.073 67 T CA 0.605 62.688 62.100 -0.029 0.000 1.134 67 T CB -0.092 68.758 68.868 -0.029 0.000 0.884 67 T HN 0.489 nan 8.240 nan 0.000 0.479 68 R N 0.240 120.716 120.500 -0.040 0.000 2.604 68 R HA 0.621 4.906 4.340 -0.090 0.000 0.287 68 R C 0.275 176.543 176.300 -0.054 0.000 0.970 68 R CA -0.143 55.928 56.100 -0.047 0.000 0.946 68 R CB 1.268 31.535 30.300 -0.055 0.000 1.127 68 R HN 0.131 nan 8.270 nan 0.000 0.473 69 K N 1.284 121.647 120.400 -0.063 0.000 2.676 69 K HA 0.035 4.301 4.320 -0.090 0.000 0.205 69 K C 0.163 176.688 176.600 -0.125 0.000 1.084 69 K CA -0.320 55.916 56.287 -0.084 0.000 1.057 69 K CB -0.095 32.367 32.500 -0.064 0.000 0.791 69 K HN 0.736 nan 8.250 nan 0.000 0.484 70 N N -0.242 118.386 118.700 -0.120 0.000 2.327 70 N HA 0.092 4.777 4.740 -0.090 0.000 0.231 70 N C -0.346 175.010 175.510 -0.257 0.000 1.130 70 N CA -0.203 52.769 53.050 -0.131 0.000 0.845 70 N CB -0.808 37.656 38.487 -0.039 0.000 1.073 70 N HN 0.266 nan 8.380 nan 0.000 0.496 71 c N 0.451 118.834 118.600 -0.362 0.000 2.358 71 c HA 0.537 5.053 4.570 -0.090 0.000 0.354 71 c C -0.331 173.346 174.090 -0.689 0.000 1.183 71 c CA -0.371 55.749 56.329 -0.349 0.000 2.150 71 c CB 0.073 42.501 42.510 -0.138 0.000 2.361 71 c HN 0.535 nan 8.230 nan 0.000 0.535 72 H N -0.087 118.982 119.070 -0.002 0.000 2.856 72 H HA 0.338 4.842 4.556 -0.087 0.000 0.355 72 H C -0.359 174.967 175.328 -0.003 0.000 1.079 72 H CA -0.413 55.635 56.048 -0.000 0.000 1.240 72 H CB 0.742 30.492 29.762 -0.021 0.000 1.701 72 H HN 0.679 nan 8.280 nan 0.000 0.527 73 H N 1.753 120.823 119.070 -0.000 0.000 2.582 73 H HA 0.049 4.551 4.556 -0.091 0.000 0.345 73 H C 0.806 176.045 175.328 -0.148 0.000 1.104 73 H CA 0.539 56.539 56.048 -0.081 0.000 1.390 73 H CB 1.392 31.093 29.762 -0.102 0.000 1.461 73 H HN 0.839 nan 8.280 nan 0.000 0.551 74 S N 2.789 118.241 115.700 -0.414 0.000 2.423 74 S HA -0.047 4.369 4.470 -0.090 0.000 0.231 74 S C 1.757 176.371 174.600 0.024 0.000 1.014 74 S CA 0.820 58.746 58.200 -0.457 0.000 0.965 74 S CB -0.129 62.413 63.200 -1.097 0.000 0.785 74 S HN 0.998 nan 8.310 nan 0.000 0.495 75 G N 0.623 109.719 108.800 0.494 0.000 2.550 75 G HA2 -0.306 3.600 3.960 -0.090 0.000 0.233 75 G HA3 -0.306 3.600 3.960 -0.090 0.000 0.233 75 G C 0.303 175.460 174.900 0.427 0.000 1.170 75 G CA 0.461 45.751 45.100 0.317 0.000 0.693 75 G HN 1.126 nan 8.290 nan 0.000 0.512 76 S N 0.270 116.160 115.700 0.316 0.000 2.566 76 S HA 0.663 5.079 4.470 -0.090 0.000 0.298 76 S C 0.083 174.626 174.600 -0.095 0.000 1.083 76 S CA -0.207 58.107 58.200 0.189 0.000 0.978 76 S CB 1.457 64.692 63.200 0.058 0.000 1.073 76 S HN 0.507 nan 8.310 nan 0.000 0.491 77 Q N 1.167 120.669 119.800 -0.496 0.000 2.443 77 Q HA 0.553 4.839 4.340 -0.090 0.000 0.232 77 Q C -0.903 174.965 176.000 -0.220 0.000 1.026 77 Q CA -0.485 54.953 55.803 -0.608 0.000 0.924 77 Q CB 1.021 29.320 28.738 -0.731 0.000 1.256 77 Q HN 0.479 nan 8.270 nan 0.000 0.519 78 V N 1.243 121.080 119.914 -0.128 0.000 3.087 78 V HA 0.325 4.391 4.120 -0.090 0.000 0.306 78 V C -2.443 173.628 176.094 -0.038 0.000 1.187 78 V CA -1.969 60.318 62.300 -0.022 0.000 0.999 78 V CB 2.077 33.969 31.823 0.114 0.000 1.049 78 V HN 0.671 nan 8.190 nan 0.000 0.431 79 P HA 0.352 nan 4.420 nan 0.000 0.269 79 P C -1.027 176.241 177.300 -0.054 0.000 1.217 79 P CA 0.111 63.183 63.100 -0.046 0.000 0.783 79 P CB 0.548 32.226 31.700 -0.036 0.000 0.898 80 L N 1.365 122.539 121.223 -0.082 0.000 2.622 80 L HA 0.609 4.895 4.340 -0.090 0.000 0.258 80 L C -1.951 174.830 176.870 -0.148 0.000 0.996 80 L CA -0.765 53.999 54.840 -0.127 0.000 0.858 80 L CB 1.681 43.625 42.059 -0.192 0.000 1.449 80 L HN 0.097 nan 8.230 nan 0.000 0.411 81 I N 2.071 122.559 120.570 -0.138 0.000 2.500 81 I HA 0.318 4.434 4.170 -0.090 0.000 0.286 81 I C -0.932 175.158 176.117 -0.045 0.000 1.063 81 I CA -0.309 60.953 61.300 -0.064 0.000 1.062 81 I CB 1.597 39.623 38.000 0.044 0.000 1.223 81 I HN 0.698 nan 8.210 nan 0.000 0.435 82 H N 4.268 123.379 119.070 0.069 0.000 2.552 82 H HA 0.378 4.880 4.556 -0.090 0.000 0.311 82 H C -0.507 174.871 175.328 0.083 0.000 1.071 82 H CA -0.272 55.809 56.048 0.054 0.000 1.307 82 H CB 1.217 31.002 29.762 0.039 0.000 1.416 82 H HN 0.494 nan 8.280 nan 0.000 0.464 83 c N 4.486 123.210 118.600 0.207 0.000 2.264 83 c HA 0.296 4.812 4.570 -0.090 0.000 0.324 83 c C -0.094 174.168 174.090 0.287 0.000 1.267 83 c CA -1.004 55.444 56.329 0.198 0.000 1.618 83 c CB -0.658 41.877 42.510 0.043 0.000 2.278 83 c HN 0.796 nan 8.230 nan 0.000 0.499 84 N N 2.737 121.631 118.700 0.323 0.000 2.443 84 N HA 0.288 4.973 4.740 -0.090 0.000 0.269 84 N C -0.673 174.922 175.510 0.141 0.000 0.985 84 N CA -0.569 52.620 53.050 0.231 0.000 0.921 84 N CB 1.896 40.446 38.487 0.104 0.000 1.195 84 N HN 0.588 nan 8.380 nan 0.000 0.492 85 L N 2.850 124.044 121.223 -0.048 0.000 2.584 85 L HA 0.036 4.321 4.340 -0.090 0.000 0.272 85 L C 1.462 178.177 176.870 -0.260 0.000 1.195 85 L CA 1.017 55.538 54.840 -0.531 0.000 0.920 85 L CB 0.176 41.981 42.059 -0.424 0.000 1.173 85 L HN 0.697 nan 8.230 nan 0.000 0.489 86 T N -0.965 113.433 114.554 -0.261 0.000 2.978 86 T HA 0.212 4.508 4.350 -0.090 0.000 0.248 86 T C 0.567 175.197 174.700 -0.116 0.000 1.018 86 T CA 0.383 62.407 62.100 -0.128 0.000 1.026 86 T CB 0.082 68.909 68.868 -0.069 0.000 1.032 86 T HN 0.535 nan 8.240 nan 0.000 0.485 87 T N 4.591 119.053 114.554 -0.154 0.000 2.890 87 T HA 0.534 4.829 4.350 -0.090 0.000 0.295 87 T C -2.962 171.668 174.700 -0.116 0.000 0.993 87 T CA -1.205 60.834 62.100 -0.102 0.000 0.979 87 T CB 2.466 71.295 68.868 -0.065 0.000 0.967 87 T HN 0.125 nan 8.240 nan 0.000 0.441 88 P HA 0.429 nan 4.420 nan 0.000 0.276 88 P C -0.395 176.885 177.300 -0.033 0.000 1.261 88 P CA -0.564 62.499 63.100 -0.062 0.000 0.800 88 P CB 1.064 32.739 31.700 -0.042 0.000 1.066 89 S N 0.568 116.260 115.700 -0.014 0.000 2.787 89 S HA 0.222 4.637 4.470 -0.090 0.000 0.140 89 S C -1.646 172.960 174.600 0.011 0.000 1.240 89 S CA -0.908 57.292 58.200 -0.000 0.000 1.163 89 S CB -0.165 63.038 63.200 0.005 0.000 1.652 89 S HN 0.278 nan 8.310 nan 0.000 0.443 90 P HA -0.172 nan 4.420 nan 0.000 0.217 90 P C 0.878 178.189 177.300 0.018 0.000 1.148 90 P CA 1.320 64.430 63.100 0.016 0.000 0.834 90 P CB 0.205 31.912 31.700 0.012 0.000 0.783 91 Q N -1.090 118.718 119.800 0.013 0.000 2.408 91 Q HA 0.107 4.393 4.340 -0.090 0.000 0.205 91 Q C 0.800 176.808 176.000 0.013 0.000 0.919 91 Q CA 0.352 56.162 55.803 0.012 0.000 0.932 91 Q CB 0.014 28.758 28.738 0.009 0.000 1.058 91 Q HN 0.447 nan 8.270 nan 0.000 0.517 92 N N 0.261 118.971 118.700 0.015 0.000 2.710 92 N HA 0.091 4.777 4.740 -0.090 0.000 0.244 92 N C 0.061 175.586 175.510 0.024 0.000 1.321 92 N CA -0.045 53.014 53.050 0.016 0.000 0.758 92 N CB 0.538 39.032 38.487 0.012 0.000 1.284 92 N HN -0.183 nan 8.380 nan 0.000 0.530 93 I N 1.728 122.317 120.570 0.032 0.000 2.300 93 I HA -0.318 3.798 4.170 -0.090 0.000 0.252 93 I C 2.585 178.737 176.117 0.059 0.000 1.119 93 I CA 1.623 62.953 61.300 0.050 0.000 1.384 93 I CB -0.493 37.540 38.000 0.055 0.000 1.062 93 I HN 0.621 nan 8.210 nan 0.000 0.426 94 S N -0.445 115.279 115.700 0.040 0.000 2.469 94 S HA -0.132 4.284 4.470 -0.090 0.000 0.238 94 S C 1.704 176.333 174.600 0.050 0.000 0.998 94 S CA 1.068 59.293 58.200 0.041 0.000 0.957 94 S CB -0.522 62.690 63.200 0.020 0.000 0.764 94 S HN 0.507 nan 8.310 nan 0.000 0.514 95 N N 0.405 119.130 118.700 0.043 0.000 2.270 95 N HA 0.219 4.905 4.740 -0.090 0.000 0.198 95 N C -0.482 175.050 175.510 0.037 0.000 1.117 95 N CA -0.067 53.005 53.050 0.036 0.000 0.845 95 N CB -0.026 38.473 38.487 0.020 0.000 0.980 95 N HN 0.383 nan 8.380 nan 0.000 0.486 96 c N 1.975 120.610 118.600 0.059 0.000 2.662 96 c HA 0.241 4.757 4.570 -0.090 0.000 0.420 96 c C 0.635 174.747 174.090 0.036 0.000 1.314 96 c CA -0.377 55.962 56.329 0.017 0.000 1.963 96 c CB -0.095 42.445 42.510 0.050 0.000 2.686 96 c HN 0.219 nan 8.230 nan 0.000 0.609 97 R N 1.877 122.324 120.500 -0.088 0.000 2.589 97 R HA 0.553 4.839 4.340 -0.090 0.000 0.293 97 R C -1.446 174.748 176.300 -0.177 0.000 0.963 97 R CA -0.466 55.621 56.100 -0.022 0.000 0.905 97 R CB 0.989 31.278 30.300 -0.018 0.000 1.144 97 R HN 0.691 nan 8.270 nan 0.000 0.459 98 Y N -0.453 119.865 120.300 0.029 0.000 2.462 98 Y HA 0.611 5.108 4.550 -0.089 0.000 0.346 98 Y C 0.237 176.159 175.900 0.036 0.000 0.976 98 Y CA -0.906 57.216 58.100 0.037 0.000 1.044 98 Y CB 2.233 40.725 38.460 0.053 0.000 1.230 98 Y HN 0.700 nan 8.280 nan 0.000 0.455 99 A N 2.842 125.767 122.820 0.175 0.000 2.295 99 A HA 0.751 5.016 4.320 -0.090 0.000 0.318 99 A C -0.906 176.768 177.584 0.151 0.000 1.134 99 A CA -0.677 51.432 52.037 0.119 0.000 0.827 99 A CB 0.765 19.809 19.000 0.072 0.000 1.136 99 A HN 0.743 nan 8.150 nan 0.000 0.493 100 Q N -0.047 119.822 119.800 0.114 0.000 2.397 100 Q HA 0.752 5.037 4.340 -0.090 0.000 0.275 100 Q C -1.431 174.627 176.000 0.098 0.000 1.090 100 Q CA -0.788 55.085 55.803 0.117 0.000 0.809 100 Q CB 2.003 30.798 28.738 0.094 0.000 1.362 100 Q HN 0.393 nan 8.270 nan 0.000 0.431 101 T N 2.768 117.395 114.554 0.122 0.000 2.949 101 T HA 0.444 4.739 4.350 -0.090 0.000 0.300 101 T C -2.631 172.116 174.700 0.080 0.000 0.988 101 T CA -1.188 60.979 62.100 0.112 0.000 0.993 101 T CB 1.560 70.521 68.868 0.154 0.000 0.984 101 T HN 0.434 nan 8.240 nan 0.000 0.442 102 P HA 0.720 nan 4.420 nan 0.000 0.274 102 P C -0.947 176.340 177.300 -0.021 0.000 1.256 102 P CA -0.368 62.724 63.100 -0.015 0.000 0.795 102 P CB 0.663 32.357 31.700 -0.010 0.000 1.038 103 A N 0.765 123.549 122.820 -0.059 0.000 2.522 103 A HA 0.519 4.784 4.320 -0.090 0.000 0.291 103 A C -1.910 175.633 177.584 -0.069 0.000 1.039 103 A CA -0.612 51.395 52.037 -0.050 0.000 0.643 103 A CB 0.696 19.670 19.000 -0.043 0.000 1.310 103 A HN 0.491 nan 8.150 nan 0.000 0.436 104 N N 0.829 119.493 118.700 -0.061 0.000 2.519 104 N HA 0.653 5.338 4.740 -0.090 0.000 0.286 104 N C -1.259 174.180 175.510 -0.119 0.000 1.079 104 N CA -0.316 52.678 53.050 -0.092 0.000 0.878 104 N CB 1.493 39.924 38.487 -0.093 0.000 1.375 104 N HN 0.644 nan 8.380 nan 0.000 0.514 105 M N 1.054 120.575 119.600 -0.131 0.000 2.755 105 M HA 0.507 4.933 4.480 -0.090 0.000 0.273 105 M C -0.822 175.365 176.300 -0.189 0.000 1.278 105 M CA -0.479 54.741 55.300 -0.133 0.000 0.819 105 M CB 1.052 33.672 32.600 0.033 0.000 1.694 105 M HN 0.136 nan 8.290 nan 0.000 0.460 106 F N 0.840 120.786 119.950 -0.006 0.000 2.380 106 F HA 0.605 5.077 4.527 -0.092 0.000 0.321 106 F C -0.049 175.685 175.800 -0.109 0.000 1.103 106 F CA -0.231 57.692 58.000 -0.130 0.000 1.067 106 F CB 0.647 39.532 39.000 -0.191 0.000 1.265 106 F HN 0.462 nan 8.300 nan 0.000 0.517 107 Y N -0.998 119.271 120.300 -0.051 0.000 2.553 107 Y HA 0.808 5.302 4.550 -0.092 0.000 0.347 107 Y C -1.531 174.268 175.900 -0.169 0.000 1.019 107 Y CA -2.213 55.833 58.100 -0.091 0.000 1.032 107 Y CB 1.032 39.461 38.460 -0.052 0.000 1.284 107 Y HN 0.417 nan 8.280 nan 0.000 0.466 108 I N 4.495 125.129 120.570 0.107 0.000 2.411 108 I HA 0.513 4.629 4.170 -0.090 0.000 0.284 108 I C -0.733 175.454 176.117 0.118 0.000 1.012 108 I CA -1.177 60.148 61.300 0.042 0.000 1.119 108 I CB 1.777 39.769 38.000 -0.013 0.000 1.261 108 I HN 0.670 nan 8.210 nan 0.000 0.448 109 V N 2.826 122.835 119.914 0.158 0.000 2.667 109 V HA 0.894 4.960 4.120 -0.090 0.000 0.308 109 V C 0.202 176.329 176.094 0.055 0.000 1.048 109 V CA -0.649 61.696 62.300 0.075 0.000 0.928 109 V CB 1.648 33.486 31.823 0.025 0.000 1.004 109 V HN 0.731 nan 8.190 nan 0.000 0.444 110 A N 3.059 125.893 122.820 0.024 0.000 2.289 110 A HA 0.722 4.988 4.320 -0.090 0.000 0.298 110 A C -0.038 177.548 177.584 0.003 0.000 1.208 110 A CA -0.323 51.733 52.037 0.031 0.000 0.845 110 A CB 0.058 19.093 19.000 0.058 0.000 1.125 110 A HN 1.138 nan 8.150 nan 0.000 0.517 111 c N 1.968 120.612 118.600 0.073 0.000 2.561 111 c HA 0.817 5.332 4.570 -0.090 0.000 0.319 111 c C -0.391 173.726 174.090 0.046 0.000 1.198 111 c CA -0.771 55.576 56.329 0.029 0.000 1.665 111 c CB 1.414 43.933 42.510 0.015 0.000 2.258 111 c HN 0.890 nan 8.230 nan 0.000 0.493 112 D N 0.546 120.962 120.400 0.026 0.000 2.566 112 D HA 0.328 4.914 4.640 -0.090 0.000 0.254 112 D C -0.887 175.445 176.300 0.052 0.000 1.090 112 D CA -0.463 53.560 54.000 0.038 0.000 1.034 112 D CB 0.837 41.655 40.800 0.030 0.000 1.434 112 D HN 0.452 nan 8.370 nan 0.000 0.509 113 N N 0.880 119.613 118.700 0.056 0.000 2.458 113 N HA 0.058 4.743 4.740 -0.090 0.000 0.258 113 N C 0.431 175.996 175.510 0.091 0.000 1.219 113 N CA -0.010 53.078 53.050 0.064 0.000 0.902 113 N CB 0.765 39.286 38.487 0.056 0.000 1.076 113 N HN 0.323 nan 8.380 nan 0.000 0.455 114 R N 0.138 120.700 120.500 0.104 0.000 2.861 114 R HA 0.043 4.329 4.340 -0.090 0.000 0.268 114 R C -0.388 175.984 176.300 0.120 0.000 1.027 114 R CA -0.258 55.921 56.100 0.133 0.000 1.163 114 R CB 0.150 30.538 30.300 0.146 0.000 1.060 114 R HN 0.381 nan 8.270 nan 0.000 0.483 115 D N 1.033 121.512 120.400 0.131 0.000 2.402 115 D HA 0.072 4.658 4.640 -0.090 0.000 0.235 115 D C 1.113 177.463 176.300 0.084 0.000 1.226 115 D CA 0.470 54.536 54.000 0.110 0.000 0.918 115 D CB 0.949 41.817 40.800 0.114 0.000 1.043 115 D HN 0.634 nan 8.370 nan 0.000 0.506 116 Q N 2.269 122.111 119.800 0.071 0.000 2.656 116 Q HA -0.112 4.174 4.340 -0.090 0.000 0.221 116 Q C 1.721 177.747 176.000 0.043 0.000 0.974 116 Q CA 2.109 57.945 55.803 0.054 0.000 0.959 116 Q CB -0.873 27.893 28.738 0.046 0.000 0.989 116 Q HN 0.639 nan 8.270 nan 0.000 0.579 117 R N -0.342 120.185 120.500 0.045 0.000 2.437 117 R HA 0.291 4.577 4.340 -0.090 0.000 0.184 117 R C 2.257 178.576 176.300 0.032 0.000 0.850 117 R CA 0.957 57.077 56.100 0.033 0.000 1.073 117 R CB 0.038 30.355 30.300 0.029 0.000 1.336 117 R HN 0.564 nan 8.270 nan 0.000 0.640 118 R N 0.499 121.024 120.500 0.041 0.000 2.142 118 R HA 0.183 4.469 4.340 -0.090 0.000 0.204 118 R C -0.132 176.201 176.300 0.054 0.000 1.059 118 R CA -0.019 56.105 56.100 0.040 0.000 1.055 118 R CB 0.266 30.589 30.300 0.038 0.000 0.976 118 R HN 0.296 nan 8.270 nan 0.000 0.483 119 D N 2.474 122.920 120.400 0.077 0.000 2.372 119 D HA 0.112 4.697 4.640 -0.090 0.000 0.243 119 D C -2.305 174.040 176.300 0.075 0.000 1.121 119 D CA -1.369 52.692 54.000 0.101 0.000 0.898 119 D CB 0.822 41.711 40.800 0.148 0.000 1.202 119 D HN -0.137 nan 8.370 nan 0.000 0.428 120 P HA 0.038 nan 4.420 nan 0.000 0.264 120 P C -1.759 175.539 177.300 -0.004 0.000 1.193 120 P CA -0.840 62.255 63.100 -0.008 0.000 0.763 120 P CB 0.323 31.971 31.700 -0.086 0.000 0.810 121 P HA -0.179 nan 4.420 nan 0.000 0.228 121 P C 0.959 178.251 177.300 -0.014 0.000 1.151 121 P CA 1.272 64.373 63.100 0.002 0.000 0.770 121 P CB -0.002 31.697 31.700 -0.002 0.000 0.786 122 Q N -0.892 118.845 119.800 -0.105 0.000 2.369 122 Q HA -0.100 4.185 4.340 -0.090 0.000 0.206 122 Q C 0.202 176.192 176.000 -0.017 0.000 0.963 122 Q CA 0.873 56.584 55.803 -0.154 0.000 0.894 122 Q CB -0.660 27.865 28.738 -0.354 0.000 0.965 122 Q HN 0.379 nan 8.270 nan 0.000 0.475 123 Y N 1.646 121.985 120.300 0.065 0.000 2.805 123 Y HA 0.275 4.846 4.550 0.035 0.000 0.339 123 Y C -1.641 174.288 175.900 0.048 0.000 1.012 123 Y CA -2.864 55.270 58.100 0.058 0.000 1.262 123 Y CB 1.379 39.903 38.460 0.107 0.000 1.100 123 Y HN 0.029 nan 8.280 nan 0.000 0.559 124 P HA -0.140 nan 4.420 nan 0.000 0.216 124 P C 0.216 177.567 177.300 0.085 0.000 1.150 124 P CA 1.190 64.353 63.100 0.104 0.000 0.837 124 P CB 0.737 32.478 31.700 0.070 0.000 0.786 125 V N 1.377 121.325 119.914 0.056 0.000 2.487 125 V HA 0.362 4.427 4.120 -0.090 0.000 0.298 125 V C 0.282 176.357 176.094 -0.032 0.000 1.028 125 V CA -0.870 61.433 62.300 0.006 0.000 0.860 125 V CB 2.088 33.880 31.823 -0.052 0.000 0.991 125 V HN -0.048 nan 8.190 nan 0.000 0.427 126 V N 2.709 122.618 119.914 -0.008 0.000 3.040 126 V HA 0.793 4.858 4.120 -0.090 0.000 0.312 126 V C -2.788 173.238 176.094 -0.113 0.000 1.115 126 V CA -2.732 59.538 62.300 -0.051 0.000 0.998 126 V CB 2.432 34.351 31.823 0.160 0.000 1.042 126 V HN 0.660 nan 8.190 nan 0.000 0.433 127 P HA 0.266 nan 4.420 nan 0.000 0.276 127 P C 0.254 177.272 177.300 -0.470 0.000 1.230 127 P CA 0.173 62.952 63.100 -0.535 0.000 0.776 127 P CB 1.711 32.808 31.700 -1.004 0.000 0.888 128 V N -0.768 118.962 119.914 -0.307 0.000 3.485 128 V HA 0.369 4.435 4.120 -0.090 0.000 0.280 128 V C 0.331 176.537 176.094 0.187 0.000 1.495 128 V CA 0.363 62.683 62.300 0.034 0.000 1.018 128 V CB -0.569 31.303 31.823 0.082 0.000 0.818 128 V HN 0.718 nan 8.190 nan 0.000 0.436 129 H N 0.094 119.126 119.070 -0.063 0.000 3.123 129 H HA 0.439 4.940 4.556 -0.092 0.000 0.346 129 H C -2.175 173.188 175.328 0.057 0.000 1.138 129 H CA -0.596 55.507 56.048 0.092 0.000 1.273 129 H CB 2.607 32.376 29.762 0.013 0.000 1.926 129 H HN 0.215 nan 8.280 nan 0.000 0.524 130 L N 5.310 126.347 121.223 -0.310 0.000 2.312 130 L HA 0.123 4.409 4.340 -0.090 0.000 0.287 130 L C 1.206 177.768 176.870 -0.513 0.000 1.091 130 L CA 0.397 55.052 54.840 -0.309 0.000 0.846 130 L CB 0.178 41.986 42.059 -0.418 0.000 1.219 130 L HN 0.734 nan 8.230 nan 0.000 0.439 131 D N 3.928 124.218 120.400 -0.184 0.000 2.091 131 D HA -0.068 4.518 4.640 -0.090 0.000 0.199 131 D C 0.533 176.813 176.300 -0.034 0.000 0.980 131 D CA 0.783 54.761 54.000 -0.036 0.000 0.831 131 D CB 0.535 41.374 40.800 0.066 0.000 0.987 131 D HN 0.580 nan 8.370 nan 0.000 0.460 132 R N -0.705 119.785 120.500 -0.017 0.000 2.712 132 R HA 0.385 4.670 4.340 -0.090 0.000 0.272 132 R C -1.478 174.844 176.300 0.037 0.000 1.032 132 R CA -0.633 55.470 56.100 0.005 0.000 0.874 132 R CB 1.242 31.553 30.300 0.019 0.000 1.256 132 R HN 0.028 nan 8.270 nan 0.000 0.468 133 I N 0.339 120.944 120.570 0.058 0.000 2.499 133 I HA 0.918 5.034 4.170 -0.090 0.000 0.288 133 I C -0.474 175.710 176.117 0.111 0.000 1.048 133 I CA -0.736 60.625 61.300 0.103 0.000 1.062 133 I CB 1.663 39.739 38.000 0.127 0.000 1.238 133 I HN 0.704 nan 8.210 nan 0.000 0.426 134 I N 0.000 120.658 120.570 0.146 0.000 2.984 134 I HA 0.000 4.116 4.170 -0.090 0.000 0.288 134 I CA 0.000 61.400 61.300 0.167 0.000 1.566 134 I CB 0.000 38.068 38.000 0.113 0.000 1.214 134 I HN 0.000 nan 8.210 nan 0.000 0.494