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 1vmd_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRRYKIFMDK KKRIALIAHD RRKRDLLEWV SFNLGTLSKH ELYATGTTGA DATA SEQUENCE LLQEKLGLKV HRLKSGPLGG DQQIGAMIAE GKIDVLIFFW DPLEPQAHDV DATA SEQUENCE DVKALIRIAT VYNIPVAITR STADFLISSP LMNDVYEKIQ IDYEEELERR DATA SEQUENCE IRKVVE 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.164 177.300 -0.227 0.000 1.155 5 P CA 0.000 63.012 63.100 -0.146 0.000 0.800 5 P CB 0.000 31.607 31.700 -0.154 0.000 0.726 6 R N 1.155 121.475 120.500 -0.301 0.000 2.694 6 R HA 0.398 4.739 4.340 0.002 0.000 0.268 6 R C -0.001 175.919 176.300 -0.634 0.000 1.061 6 R CA -0.307 55.486 56.100 -0.513 0.000 1.133 6 R CB 0.399 30.226 30.300 -0.789 0.000 1.020 6 R HN 0.349 nan 8.270 nan 0.000 0.475 7 R N 1.923 122.088 120.500 -0.559 0.000 2.288 7 R HA 0.273 4.614 4.340 0.002 0.000 0.326 7 R C -1.031 175.022 176.300 -0.412 0.000 0.959 7 R CA -0.345 55.508 56.100 -0.412 0.000 0.834 7 R CB 0.614 30.774 30.300 -0.233 0.000 1.157 7 R HN 0.413 nan 8.270 nan 0.000 0.470 8 Y N 0.639 120.891 120.300 -0.080 0.000 2.361 8 Y HA 0.489 5.040 4.550 0.001 0.000 0.332 8 Y C 1.002 176.854 175.900 -0.079 0.000 1.101 8 Y CA -0.790 57.271 58.100 -0.065 0.000 1.137 8 Y CB 0.968 39.397 38.460 -0.051 0.000 1.207 8 Y HN 0.419 nan 8.280 nan 0.000 0.463 9 K N 3.855 124.301 120.400 0.077 0.000 2.285 9 K HA 0.663 4.984 4.320 0.002 0.000 0.286 9 K C -0.969 175.570 176.600 -0.101 0.000 1.072 9 K CA -0.244 56.006 56.287 -0.062 0.000 0.913 9 K CB -0.184 32.257 32.500 -0.098 0.000 1.067 9 K HN 0.794 nan 8.250 nan 0.000 0.479 10 I N 2.463 122.927 120.570 -0.176 0.000 2.498 10 I HA 0.464 4.635 4.170 0.002 0.000 0.290 10 I C -0.893 175.056 176.117 -0.279 0.000 1.032 10 I CA -1.064 60.159 61.300 -0.128 0.000 1.073 10 I CB 1.823 39.800 38.000 -0.038 0.000 1.251 10 I HN 0.598 nan 8.210 nan 0.000 0.426 11 F N 6.147 126.051 119.950 -0.077 0.000 2.394 11 F HA 0.458 4.986 4.527 0.002 0.000 0.340 11 F C 0.353 176.048 175.800 -0.175 0.000 1.105 11 F CA -0.264 57.660 58.000 -0.126 0.000 1.124 11 F CB 1.018 39.977 39.000 -0.069 0.000 1.145 11 F HN 0.128 nan 8.300 nan 0.000 0.505 12 M N 1.822 121.341 119.600 -0.135 0.000 2.598 12 M HA 0.256 4.737 4.480 0.002 0.000 0.317 12 M C -0.756 175.507 176.300 -0.061 0.000 1.179 12 M CA -0.865 54.297 55.300 -0.231 0.000 0.936 12 M CB 1.823 33.993 32.600 -0.716 0.000 1.713 12 M HN 0.477 nan 8.290 nan 0.000 0.460 13 D N 1.450 121.866 120.400 0.027 0.000 2.329 13 D HA 0.380 5.021 4.640 0.002 0.000 0.246 13 D C 1.060 177.454 176.300 0.157 0.000 1.111 13 D CA 0.283 54.336 54.000 0.088 0.000 0.941 13 D CB 1.238 42.089 40.800 0.085 0.000 1.169 13 D HN 0.627 nan 8.370 nan 0.000 0.441 14 K N 2.600 123.093 120.400 0.154 0.000 2.026 14 K HA -0.119 4.202 4.320 0.002 0.000 0.208 14 K C 1.195 177.944 176.600 0.249 0.000 1.048 14 K CA 1.458 57.859 56.287 0.190 0.000 0.929 14 K CB -0.650 31.929 32.500 0.132 0.000 0.713 14 K HN 0.494 nan 8.250 nan 0.000 0.439 15 K N 1.407 121.932 120.400 0.208 0.000 2.276 15 K HA 0.220 4.541 4.320 0.002 0.000 0.285 15 K C -0.989 175.801 176.600 0.318 0.000 1.062 15 K CA -0.379 56.072 56.287 0.273 0.000 0.918 15 K CB 0.698 33.279 32.500 0.135 0.000 1.055 15 K HN 0.081 nan 8.250 nan 0.000 0.477 16 K N 2.495 123.180 120.400 0.474 0.000 2.095 16 K HA 0.337 4.658 4.320 0.002 0.000 0.252 16 K C -0.733 176.009 176.600 0.236 0.000 0.977 16 K CA -0.475 55.951 56.287 0.232 0.000 0.900 16 K CB 1.278 33.788 32.500 0.017 0.000 1.060 16 K HN 0.405 nan 8.250 nan 0.000 0.449 17 R N 1.776 122.387 120.500 0.185 0.000 2.272 17 R HA 0.430 4.771 4.340 0.002 0.000 0.323 17 R C -0.622 175.794 176.300 0.194 0.000 1.002 17 R CA -0.149 56.091 56.100 0.234 0.000 0.900 17 R CB 0.409 30.805 30.300 0.160 0.000 1.151 17 R HN 0.467 nan 8.270 nan 0.000 0.507 18 I N 2.140 122.864 120.570 0.256 0.000 2.354 18 I HA 0.431 4.602 4.170 0.002 0.000 0.292 18 I C 0.161 176.411 176.117 0.222 0.000 0.989 18 I CA -0.780 60.632 61.300 0.186 0.000 1.188 18 I CB 1.939 40.035 38.000 0.161 0.000 1.342 18 I HN 0.533 nan 8.210 nan 0.000 0.457 19 A N 7.942 130.838 122.820 0.127 0.000 2.290 19 A HA 0.791 5.112 4.320 0.002 0.000 0.310 19 A C -0.619 176.991 177.584 0.043 0.000 1.202 19 A CA -0.441 51.654 52.037 0.097 0.000 0.837 19 A CB 0.501 19.510 19.000 0.015 0.000 1.139 19 A HN 0.720 nan 8.150 nan 0.000 0.509 20 L N 3.843 125.083 121.223 0.028 0.000 2.319 20 L HA 0.580 4.921 4.340 0.002 0.000 0.281 20 L C -0.770 176.041 176.870 -0.099 0.000 1.005 20 L CA -0.039 54.780 54.840 -0.035 0.000 0.828 20 L CB 1.080 43.141 42.059 0.003 0.000 1.227 20 L HN 0.579 nan 8.230 nan 0.000 0.415 21 I N 2.589 123.053 120.570 -0.176 0.000 2.647 21 I HA 0.800 4.971 4.170 0.002 0.000 0.295 21 I C -0.463 175.570 176.117 -0.141 0.000 1.078 21 I CA -0.683 60.443 61.300 -0.289 0.000 1.048 21 I CB 2.349 39.893 38.000 -0.760 0.000 1.239 21 I HN 0.634 nan 8.210 nan 0.000 0.421 22 A N 3.970 126.776 122.820 -0.024 0.000 2.427 22 A HA 0.548 4.869 4.320 0.002 0.000 0.298 22 A C -0.953 176.833 177.584 0.338 0.000 1.036 22 A CA -0.488 51.672 52.037 0.205 0.000 0.701 22 A CB 0.764 19.854 19.000 0.151 0.000 1.250 22 A HN 0.847 nan 8.150 nan 0.000 0.412 23 H N 0.827 120.139 119.070 0.402 0.000 2.836 23 H HA -0.016 4.541 4.556 0.002 0.000 0.368 23 H C 0.278 175.731 175.328 0.209 0.000 1.164 23 H CA -0.191 56.044 56.048 0.312 0.000 1.425 23 H CB 0.951 30.903 29.762 0.315 0.000 1.414 23 H HN 0.755 nan 8.280 nan 0.000 0.614 24 D N 1.553 122.121 120.400 0.281 0.000 2.123 24 D HA -0.141 4.500 4.640 0.002 0.000 0.196 24 D C 1.667 178.064 176.300 0.161 0.000 0.992 24 D CA 1.442 55.558 54.000 0.193 0.000 0.833 24 D CB -0.064 40.838 40.800 0.170 0.000 0.954 24 D HN 0.492 nan 8.370 nan 0.000 0.455 25 R N 0.018 120.609 120.500 0.151 0.000 2.313 25 R HA 0.139 4.480 4.340 0.002 0.000 0.199 25 R C 1.274 177.653 176.300 0.130 0.000 0.958 25 R CA 0.235 56.403 56.100 0.113 0.000 1.047 25 R CB 0.367 30.711 30.300 0.073 0.000 0.955 25 R HN -0.028 nan 8.270 nan 0.000 0.481 26 R N 0.049 120.663 120.500 0.189 0.000 2.362 26 R HA 0.135 4.476 4.340 0.002 0.000 0.227 26 R C 1.166 177.608 176.300 0.237 0.000 0.905 26 R CA 0.174 56.409 56.100 0.225 0.000 1.067 26 R CB 0.177 30.653 30.300 0.293 0.000 1.078 26 R HN 0.133 nan 8.270 nan 0.000 0.516 27 K N 0.919 121.430 120.400 0.185 0.000 2.026 27 K HA -0.055 4.265 4.320 0.002 0.000 0.208 27 K C 1.981 178.663 176.600 0.135 0.000 1.048 27 K CA 1.278 57.651 56.287 0.144 0.000 0.929 27 K CB 0.019 32.590 32.500 0.117 0.000 0.713 27 K HN 0.066 nan 8.250 nan 0.000 0.439 28 R N 0.863 121.442 120.500 0.132 0.000 2.096 28 R HA -0.117 4.224 4.340 0.002 0.000 0.235 28 R C 1.688 178.093 176.300 0.175 0.000 1.127 28 R CA 1.301 57.477 56.100 0.128 0.000 0.968 28 R CB -0.345 30.018 30.300 0.104 0.000 0.861 28 R HN 0.309 nan 8.270 nan 0.000 0.440 29 D N 1.158 121.689 120.400 0.219 0.000 2.097 29 D HA -0.158 4.483 4.640 0.002 0.000 0.195 29 D C 1.941 178.499 176.300 0.430 0.000 0.989 29 D CA 0.878 55.067 54.000 0.315 0.000 0.827 29 D CB -0.228 40.769 40.800 0.328 0.000 0.966 29 D HN 0.051 nan 8.370 nan 0.000 0.456 30 L N 1.060 122.480 121.223 0.328 0.000 2.042 30 L HA -0.139 4.201 4.340 0.002 0.000 0.210 30 L C 2.133 179.104 176.870 0.168 0.000 1.076 30 L CA 1.249 56.114 54.840 0.040 0.000 0.749 30 L CB -0.656 41.285 42.059 -0.196 0.000 0.893 30 L HN 0.019 nan 8.230 nan 0.000 0.432 31 L N -0.078 121.235 121.223 0.149 0.000 2.013 31 L HA -0.278 4.063 4.340 0.002 0.000 0.212 31 L C 2.573 179.537 176.870 0.156 0.000 1.073 31 L CA 2.339 57.253 54.840 0.123 0.000 0.753 31 L CB -1.036 41.081 42.059 0.096 0.000 0.890 31 L HN 0.584 nan 8.230 nan 0.000 0.432 32 E N -1.541 118.795 120.200 0.227 0.000 2.047 32 E HA -0.288 4.063 4.350 0.002 0.000 0.191 32 E C 2.178 179.011 176.600 0.389 0.000 0.987 32 E CA 1.378 57.940 56.400 0.270 0.000 0.799 32 E CB -0.376 29.512 29.700 0.315 0.000 0.752 32 E HN 0.483 nan 8.360 nan 0.000 0.449 33 W N 0.900 122.369 121.300 0.282 0.000 2.318 33 W HA -0.261 4.400 4.660 0.001 0.000 0.313 33 W C 2.015 178.655 176.519 0.202 0.000 1.221 33 W CA 1.850 59.372 57.345 0.294 0.000 1.266 33 W CB -0.437 29.238 29.460 0.359 0.000 1.150 33 W HN -0.070 nan 8.180 nan 0.000 0.496 34 V N 0.213 120.257 119.914 0.217 0.000 2.407 34 V HA -0.321 3.800 4.120 0.002 0.000 0.248 34 V C 2.489 178.505 176.094 -0.129 0.000 1.055 34 V CA 2.178 64.466 62.300 -0.020 0.000 1.049 34 V CB -1.307 30.575 31.823 0.098 0.000 0.662 34 V HN 0.390 nan 8.190 nan 0.000 0.455 35 S N -0.492 115.167 115.700 -0.069 0.000 2.402 35 S HA -0.103 4.368 4.470 0.002 0.000 0.229 35 S C 1.695 176.131 174.600 -0.274 0.000 1.021 35 S CA 1.234 59.334 58.200 -0.166 0.000 0.974 35 S CB -0.385 62.708 63.200 -0.180 0.000 0.800 35 S HN 0.532 nan 8.310 nan 0.000 0.484 36 F N 1.687 121.539 119.950 -0.162 0.000 2.710 36 F HA 0.357 4.885 4.527 0.001 0.000 0.298 36 F C 1.758 177.398 175.800 -0.266 0.000 1.137 36 F CA 0.259 58.152 58.000 -0.178 0.000 1.444 36 F CB 0.122 39.035 39.000 -0.145 0.000 1.111 36 F HN 0.281 nan 8.300 nan 0.000 0.580 37 N N -0.277 118.269 118.700 -0.257 0.000 2.238 37 N HA 0.175 4.916 4.740 0.002 0.000 0.235 37 N C 1.639 177.020 175.510 -0.216 0.000 1.209 37 N CA 0.113 52.965 53.050 -0.331 0.000 0.879 37 N CB 0.551 38.576 38.487 -0.770 0.000 1.136 37 N HN 0.276 nan 8.380 nan 0.000 0.517 38 L N 0.475 121.604 121.223 -0.158 0.000 2.051 38 L HA -0.172 4.169 4.340 0.002 0.000 0.214 38 L C 2.445 179.277 176.870 -0.064 0.000 1.076 38 L CA 1.818 56.598 54.840 -0.101 0.000 0.758 38 L CB -0.622 41.380 42.059 -0.095 0.000 0.890 38 L HN 0.238 nan 8.230 nan 0.000 0.433 39 G N -1.240 107.526 108.800 -0.058 0.000 2.418 39 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 39 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 39 G C 1.550 176.441 174.900 -0.013 0.000 1.158 39 G CA 1.311 46.391 45.100 -0.034 0.000 0.771 39 G HN 0.312 nan 8.290 nan 0.000 0.545 40 T N 1.169 115.725 114.554 0.002 0.000 2.809 40 T HA 0.064 4.414 4.350 0.002 0.000 0.260 40 T C 2.428 177.215 174.700 0.145 0.000 1.039 40 T CA 0.562 62.703 62.100 0.068 0.000 1.141 40 T CB -0.177 68.738 68.868 0.078 0.000 0.869 40 T HN 0.119 nan 8.240 nan 0.000 0.437 41 L N 1.925 123.205 121.223 0.097 0.000 2.191 41 L HA -0.080 4.261 4.340 0.002 0.000 0.212 41 L C 2.691 179.626 176.870 0.109 0.000 1.103 41 L CA 1.210 56.139 54.840 0.150 0.000 0.769 41 L CB -0.647 41.446 42.059 0.057 0.000 0.908 41 L HN 0.371 nan 8.230 nan 0.000 0.438 42 S N -0.895 114.821 115.700 0.027 0.000 2.561 42 S HA -0.075 4.396 4.470 0.002 0.000 0.225 42 S C 1.608 176.175 174.600 -0.054 0.000 0.977 42 S CA 0.282 58.474 58.200 -0.014 0.000 0.926 42 S CB -0.182 62.998 63.200 -0.033 0.000 0.769 42 S HN 0.429 nan 8.310 nan 0.000 0.533 43 K N 0.322 120.652 120.400 -0.116 0.000 2.418 43 K HA 0.148 4.469 4.320 0.002 0.000 0.195 43 K C 0.276 176.592 176.600 -0.473 0.000 1.035 43 K CA 0.417 56.521 56.287 -0.306 0.000 1.003 43 K CB 0.025 32.276 32.500 -0.416 0.000 0.793 43 K HN 0.580 nan 8.250 nan 0.000 0.494 44 H N 0.380 119.480 119.070 0.049 0.000 2.754 44 H HA 0.269 4.826 4.556 0.001 0.000 0.352 44 H C -0.782 174.587 175.328 0.068 0.000 1.213 44 H CA -0.728 55.365 56.048 0.074 0.000 1.244 44 H CB 1.371 31.192 29.762 0.098 0.000 1.843 44 H HN -0.063 nan 8.280 nan 0.000 0.587 45 E N 1.226 121.560 120.200 0.223 0.000 2.227 45 E HA 0.374 4.725 4.350 0.002 0.000 0.282 45 E C -0.964 175.743 176.600 0.178 0.000 1.015 45 E CA -0.485 56.014 56.400 0.165 0.000 0.823 45 E CB 0.747 30.586 29.700 0.232 0.000 1.081 45 E HN 0.268 nan 8.360 nan 0.000 0.396 46 L N 4.376 125.598 121.223 -0.002 0.000 2.365 46 L HA 0.503 4.843 4.340 0.002 0.000 0.273 46 L C -1.150 175.596 176.870 -0.207 0.000 1.000 46 L CA -0.957 53.892 54.840 0.015 0.000 0.819 46 L CB 0.961 43.019 42.059 -0.003 0.000 1.284 46 L HN 0.558 nan 8.230 nan 0.000 0.418 47 Y N 1.030 121.395 120.300 0.108 0.000 2.570 47 Y HA 0.847 5.397 4.550 0.001 0.000 0.345 47 Y C 0.061 175.982 175.900 0.035 0.000 1.014 47 Y CA -0.871 57.287 58.100 0.097 0.000 1.063 47 Y CB 2.357 40.863 38.460 0.077 0.000 1.272 47 Y HN 0.626 nan 8.280 nan 0.000 0.477 48 A N 0.180 123.098 122.820 0.163 0.000 2.594 48 A HA 0.657 4.978 4.320 0.002 0.000 0.295 48 A C -0.460 177.153 177.584 0.049 0.000 1.071 48 A CA -0.706 51.371 52.037 0.068 0.000 0.685 48 A CB 0.525 19.541 19.000 0.027 0.000 1.285 48 A HN 0.776 nan 8.150 nan 0.000 0.405 49 T N -0.369 114.184 114.554 -0.000 0.000 2.855 49 T HA 0.373 4.724 4.350 0.002 0.000 0.322 49 T C 1.557 176.261 174.700 0.007 0.000 1.088 49 T CA 0.326 62.422 62.100 -0.007 0.000 1.104 49 T CB 0.557 69.401 68.868 -0.039 0.000 0.996 49 T HN 1.648 nan 8.240 nan 0.000 0.549 50 G N 0.876 109.681 108.800 0.008 0.000 2.491 50 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 50 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 50 G C 1.504 176.408 174.900 0.007 0.000 1.180 50 G CA 1.283 46.388 45.100 0.009 0.000 0.774 50 G HN 0.783 nan 8.290 nan 0.000 0.562 51 T N 0.419 114.977 114.554 0.007 0.000 2.894 51 T HA -0.024 4.327 4.350 0.002 0.000 0.258 51 T C 2.644 177.355 174.700 0.018 0.000 1.043 51 T CA 1.531 63.638 62.100 0.012 0.000 1.141 51 T CB -0.463 68.414 68.868 0.015 0.000 0.873 51 T HN 0.255 nan 8.240 nan 0.000 0.449 52 T N 1.541 116.107 114.554 0.020 0.000 2.665 52 T HA -0.098 4.253 4.350 0.002 0.000 0.268 52 T C 2.286 176.991 174.700 0.009 0.000 1.035 52 T CA 1.497 63.608 62.100 0.018 0.000 1.151 52 T CB -0.999 67.873 68.868 0.006 0.000 0.862 52 T HN 0.513 nan 8.240 nan 0.000 0.438 53 G N 1.277 110.080 108.800 0.006 0.000 2.529 53 G HA2 -0.186 3.775 3.960 0.002 0.000 0.219 53 G HA3 -0.186 3.775 3.960 0.002 0.000 0.219 53 G C 1.838 176.735 174.900 -0.005 0.000 1.177 53 G CA 1.190 46.291 45.100 0.000 0.000 0.773 53 G HN 0.616 nan 8.290 nan 0.000 0.573 54 A N 0.247 123.067 122.820 -0.000 0.000 1.902 54 A HA 0.105 4.426 4.320 0.002 0.000 0.217 54 A C 2.482 180.066 177.584 -0.000 0.000 1.181 54 A CA 1.416 53.452 52.037 -0.002 0.000 0.623 54 A CB -0.420 18.581 19.000 0.002 0.000 0.818 54 A HN 0.371 nan 8.150 nan 0.000 0.443 55 L N -0.696 120.532 121.223 0.008 0.000 2.017 55 L HA -0.191 4.150 4.340 0.002 0.000 0.208 55 L C 2.592 179.466 176.870 0.007 0.000 1.073 55 L CA 1.205 56.052 54.840 0.012 0.000 0.745 55 L CB -0.397 41.677 42.059 0.025 0.000 0.894 55 L HN 0.402 nan 8.230 nan 0.000 0.432 56 L N -1.039 120.186 121.223 0.003 0.000 2.046 56 L HA -0.264 4.077 4.340 0.002 0.000 0.208 56 L C 2.678 179.538 176.870 -0.016 0.000 1.077 56 L CA 1.393 56.231 54.840 -0.003 0.000 0.747 56 L CB -0.522 41.535 42.059 -0.005 0.000 0.896 56 L HN 0.344 nan 8.230 nan 0.000 0.432 57 Q N -0.483 119.304 119.800 -0.022 0.000 2.079 57 Q HA -0.253 4.088 4.340 0.002 0.000 0.200 57 Q C 2.157 178.143 176.000 -0.023 0.000 0.974 57 Q CA 1.629 57.414 55.803 -0.030 0.000 0.840 57 Q CB -0.152 28.566 28.738 -0.033 0.000 0.898 57 Q HN 0.486 nan 8.270 nan 0.000 0.430 58 E N 0.542 120.733 120.200 -0.014 0.000 2.107 58 E HA -0.152 4.199 4.350 0.002 0.000 0.191 58 E C 1.292 177.886 176.600 -0.010 0.000 0.982 58 E CA 0.753 57.146 56.400 -0.011 0.000 0.809 58 E CB 0.351 30.048 29.700 -0.004 0.000 0.756 58 E HN 0.051 nan 8.360 nan 0.000 0.459 59 K N -0.263 120.132 120.400 -0.008 0.000 2.367 59 K HA 0.161 4.482 4.320 0.002 0.000 0.194 59 K C 1.393 177.981 176.600 -0.020 0.000 1.027 59 K CA 0.171 56.453 56.287 -0.009 0.000 1.075 59 K CB 0.924 33.425 32.500 0.002 0.000 0.845 59 K HN 0.236 nan 8.250 nan 0.000 0.529 60 L N -1.213 119.995 121.223 -0.025 0.000 3.327 60 L HA 0.203 4.544 4.340 0.002 0.000 0.299 60 L C 0.671 177.517 176.870 -0.039 0.000 1.201 60 L CA 0.165 54.983 54.840 -0.036 0.000 1.059 60 L CB 0.704 42.741 42.059 -0.036 0.000 1.488 60 L HN 0.202 nan 8.230 nan 0.000 0.609 61 G N 2.163 110.942 108.800 -0.035 0.000 2.249 61 G HA2 -0.308 3.653 3.960 0.002 0.000 0.273 61 G HA3 -0.308 3.653 3.960 0.002 0.000 0.273 61 G C -0.152 174.720 174.900 -0.047 0.000 1.036 61 G CA 0.343 45.420 45.100 -0.039 0.000 0.824 61 G HN 0.165 nan 8.290 nan 0.000 0.504 62 L N -0.118 121.076 121.223 -0.048 0.000 2.395 62 L HA 0.671 5.012 4.340 0.002 0.000 0.269 62 L C 0.884 177.707 176.870 -0.078 0.000 1.133 62 L CA 0.686 55.492 54.840 -0.058 0.000 0.812 62 L CB 0.574 42.605 42.059 -0.047 0.000 1.125 62 L HN 0.420 nan 8.230 nan 0.000 0.452 63 K N 5.160 125.500 120.400 -0.100 0.000 2.263 63 K HA 0.623 4.944 4.320 0.002 0.000 0.282 63 K C -0.922 175.551 176.600 -0.213 0.000 1.089 63 K CA 0.063 56.259 56.287 -0.153 0.000 0.907 63 K CB 0.341 32.749 32.500 -0.152 0.000 1.148 63 K HN 0.765 nan 8.250 nan 0.000 0.470 64 V N -0.818 118.953 119.914 -0.238 0.000 2.841 64 V HA 0.558 4.679 4.120 0.002 0.000 0.310 64 V C -0.630 175.264 176.094 -0.333 0.000 1.090 64 V CA -1.190 60.938 62.300 -0.286 0.000 0.930 64 V CB 1.720 33.465 31.823 -0.130 0.000 1.014 64 V HN 0.809 nan 8.190 nan 0.000 0.425 65 H N 3.440 122.348 119.070 -0.270 0.000 2.690 65 H HA 0.470 5.027 4.556 0.002 0.000 0.314 65 H C -0.166 175.135 175.328 -0.045 0.000 1.069 65 H CA 0.005 55.935 56.048 -0.196 0.000 1.436 65 H CB 1.052 30.598 29.762 -0.360 0.000 1.462 65 H HN 0.574 nan 8.280 nan 0.000 0.511 66 R N 3.458 124.019 120.500 0.102 0.000 2.255 66 R HA 0.330 4.671 4.340 0.002 0.000 0.326 66 R C 0.167 176.528 176.300 0.101 0.000 0.986 66 R CA -0.541 55.607 56.100 0.081 0.000 0.847 66 R CB 1.283 31.604 30.300 0.035 0.000 1.111 66 R HN 0.386 nan 8.270 nan 0.000 0.452 67 L N 1.867 123.148 121.223 0.097 0.000 2.567 67 L HA 0.348 4.689 4.340 0.002 0.000 0.238 67 L C 0.742 177.632 176.870 0.033 0.000 1.168 67 L CA -0.667 54.212 54.840 0.065 0.000 0.817 67 L CB 0.361 42.453 42.059 0.055 0.000 1.409 67 L HN 0.377 nan 8.230 nan 0.000 0.502 68 K N -0.173 120.237 120.400 0.018 0.000 2.187 68 K HA 0.084 4.405 4.320 0.002 0.000 0.247 68 K C 0.052 176.653 176.600 0.002 0.000 1.019 68 K CA -0.228 56.064 56.287 0.007 0.000 0.893 68 K CB 0.483 32.984 32.500 0.002 0.000 1.025 68 K HN 0.456 nan 8.250 nan 0.000 0.500 69 S N 0.315 116.013 115.700 -0.004 0.000 2.552 69 S HA 0.008 4.479 4.470 0.002 0.000 0.289 69 S C 1.524 176.120 174.600 -0.007 0.000 1.304 69 S CA 0.072 58.266 58.200 -0.009 0.000 1.063 69 S CB 0.472 63.659 63.200 -0.022 0.000 0.848 69 S HN 0.672 nan 8.310 nan 0.000 0.499 70 G N 5.875 114.674 108.800 -0.002 0.000 2.529 70 G HA2 -0.159 3.802 3.960 0.002 0.000 0.219 70 G HA3 -0.159 3.802 3.960 0.002 0.000 0.219 70 G C -1.153 173.760 174.900 0.023 0.000 1.177 70 G CA 0.903 46.005 45.100 0.004 0.000 0.773 70 G HN 0.671 nan 8.290 nan 0.000 0.573 71 P HA 0.116 nan 4.420 nan 0.000 0.237 71 P C 0.992 178.298 177.300 0.010 0.000 1.178 71 P CA 0.619 63.740 63.100 0.034 0.000 0.766 71 P CB 0.038 31.755 31.700 0.029 0.000 0.876 72 L N -2.181 119.040 121.223 -0.003 0.000 3.017 72 L HA 0.483 4.824 4.340 0.002 0.000 0.255 72 L C 1.194 178.063 176.870 -0.002 0.000 1.247 72 L CA 0.186 55.023 54.840 -0.005 0.000 1.038 72 L CB -0.358 41.693 42.059 -0.015 0.000 1.380 72 L HN 0.093 nan 8.230 nan 0.000 0.548 73 G N -0.546 108.255 108.800 0.002 0.000 2.255 73 G HA2 -0.225 3.736 3.960 0.002 0.000 0.196 73 G HA3 -0.225 3.736 3.960 0.002 0.000 0.196 73 G C 0.930 175.827 174.900 -0.006 0.000 0.998 73 G CA -0.080 45.019 45.100 -0.001 0.000 0.656 73 G HN 0.387 nan 8.290 nan 0.000 0.490 74 G N 1.666 110.463 108.800 -0.006 0.000 2.408 74 G HA2 -0.013 3.948 3.960 0.002 0.000 0.217 74 G HA3 -0.013 3.948 3.960 0.002 0.000 0.217 74 G C 1.437 176.322 174.900 -0.025 0.000 1.150 74 G CA 2.036 47.128 45.100 -0.013 0.000 0.776 74 G HN 0.742 nan 8.290 nan 0.000 0.542 75 D N 0.773 121.162 120.400 -0.019 0.000 2.144 75 D HA -0.163 4.478 4.640 0.002 0.000 0.199 75 D C 2.145 178.434 176.300 -0.018 0.000 0.984 75 D CA 1.210 55.198 54.000 -0.021 0.000 0.834 75 D CB -0.698 40.108 40.800 0.011 0.000 0.955 75 D HN 0.437 nan 8.370 nan 0.000 0.465 76 Q N -0.069 119.724 119.800 -0.012 0.000 2.187 76 Q HA -0.060 4.281 4.340 0.002 0.000 0.199 76 Q C 2.404 178.386 176.000 -0.031 0.000 0.957 76 Q CA 0.745 56.538 55.803 -0.016 0.000 0.857 76 Q CB -0.164 28.569 28.738 -0.009 0.000 0.929 76 Q HN 0.508 nan 8.270 nan 0.000 0.453 77 Q N 0.649 120.430 119.800 -0.032 0.000 2.061 77 Q HA -0.154 4.187 4.340 0.002 0.000 0.204 77 Q C 2.101 178.060 176.000 -0.069 0.000 0.984 77 Q CA 1.241 57.018 55.803 -0.044 0.000 0.846 77 Q CB -0.128 28.592 28.738 -0.031 0.000 0.902 77 Q HN 0.399 nan 8.270 nan 0.000 0.421 78 I N 0.136 120.665 120.570 -0.068 0.000 2.286 78 I HA -0.159 4.012 4.170 0.002 0.000 0.245 78 I C 2.349 178.412 176.117 -0.090 0.000 1.104 78 I CA 0.951 62.196 61.300 -0.092 0.000 1.397 78 I CB -0.589 37.362 38.000 -0.082 0.000 1.072 78 I HN 0.282 nan 8.210 nan 0.000 0.417 79 G N 0.714 109.477 108.800 -0.062 0.000 2.440 79 G HA2 -0.286 3.674 3.960 0.002 0.000 0.218 79 G HA3 -0.286 3.674 3.960 0.002 0.000 0.218 79 G C 1.863 176.715 174.900 -0.081 0.000 1.154 79 G CA 0.911 45.980 45.100 -0.052 0.000 0.767 79 G HN 0.488 nan 8.290 nan 0.000 0.552 80 A N 0.513 123.286 122.820 -0.079 0.000 1.902 80 A HA 0.013 4.334 4.320 0.002 0.000 0.217 80 A C 2.480 179.980 177.584 -0.141 0.000 1.181 80 A CA 1.889 53.869 52.037 -0.094 0.000 0.623 80 A CB -0.370 18.588 19.000 -0.070 0.000 0.818 80 A HN 0.392 nan 8.150 nan 0.000 0.443 81 M N -0.675 118.836 119.600 -0.149 0.000 2.117 81 M HA -0.114 4.367 4.480 0.002 0.000 0.262 81 M C 2.085 178.256 176.300 -0.216 0.000 1.065 81 M CA 1.534 56.720 55.300 -0.190 0.000 1.114 81 M CB -0.541 31.919 32.600 -0.233 0.000 1.361 81 M HN 0.411 nan 8.290 nan 0.000 0.408 82 I N 0.163 120.612 120.570 -0.201 0.000 2.118 82 I HA -0.303 3.868 4.170 0.002 0.000 0.241 82 I C 2.588 178.423 176.117 -0.469 0.000 1.070 82 I CA 1.490 62.653 61.300 -0.228 0.000 1.327 82 I CB -0.608 37.317 38.000 -0.125 0.000 1.034 82 I HN 0.279 nan 8.210 nan 0.000 0.405 83 A N -0.049 122.459 122.820 -0.519 0.000 2.121 83 A HA -0.161 4.160 4.320 0.002 0.000 0.218 83 A C 1.922 179.165 177.584 -0.568 0.000 1.154 83 A CA 1.363 52.877 52.037 -0.873 0.000 0.679 83 A CB -0.472 18.314 19.000 -0.357 0.000 0.795 83 A HN 0.509 nan 8.150 nan 0.000 0.458 84 E N -1.626 118.376 120.200 -0.331 0.000 2.476 84 E HA 0.314 4.665 4.350 0.002 0.000 0.196 84 E C 1.055 177.549 176.600 -0.177 0.000 1.029 84 E CA 0.216 56.495 56.400 -0.201 0.000 0.896 84 E CB 0.115 29.730 29.700 -0.141 0.000 1.012 84 E HN 0.642 nan 8.360 nan 0.000 0.475 85 G N 2.014 110.681 108.800 -0.222 0.000 2.162 85 G HA2 -0.379 3.582 3.960 0.002 0.000 0.260 85 G HA3 -0.379 3.582 3.960 0.002 0.000 0.260 85 G C 0.918 175.753 174.900 -0.108 0.000 0.976 85 G CA 0.767 45.788 45.100 -0.132 0.000 0.655 85 G HN 0.270 nan 8.290 nan 0.000 0.533 86 K N -0.706 119.603 120.400 -0.151 0.000 2.400 86 K HA 0.319 4.640 4.320 0.002 0.000 0.194 86 K C 0.686 177.141 176.600 -0.242 0.000 1.033 86 K CA 0.412 56.594 56.287 -0.174 0.000 1.021 86 K CB 0.459 32.836 32.500 -0.204 0.000 0.808 86 K HN 0.368 nan 8.250 nan 0.000 0.505 87 I N 1.612 122.062 120.570 -0.200 0.000 2.498 87 I HA 0.068 4.239 4.170 0.002 0.000 0.290 87 I C -0.626 175.458 176.117 -0.055 0.000 1.032 87 I CA -0.511 60.697 61.300 -0.153 0.000 1.073 87 I CB 1.846 39.737 38.000 -0.180 0.000 1.251 87 I HN 0.077 nan 8.210 nan 0.000 0.426 88 D N 3.902 124.309 120.400 0.012 0.000 2.556 88 D HA 0.234 4.875 4.640 0.002 0.000 0.237 88 D C -0.531 175.821 176.300 0.086 0.000 1.296 88 D CA -0.039 53.994 54.000 0.055 0.000 0.807 88 D CB 0.531 41.377 40.800 0.076 0.000 1.084 88 D HN 0.070 nan 8.370 nan 0.000 0.510 89 V N 0.853 120.808 119.914 0.069 0.000 2.668 89 V HA 0.426 4.547 4.120 0.002 0.000 0.304 89 V C -1.465 174.663 176.094 0.058 0.000 1.071 89 V CA -0.923 61.417 62.300 0.068 0.000 0.894 89 V CB 2.297 34.156 31.823 0.060 0.000 1.008 89 V HN 0.158 nan 8.190 nan 0.000 0.425 90 L N 6.378 127.635 121.223 0.057 0.000 2.305 90 L HA 0.671 5.012 4.340 0.002 0.000 0.284 90 L C -0.807 176.102 176.870 0.065 0.000 1.013 90 L CA -0.057 54.817 54.840 0.056 0.000 0.819 90 L CB 1.251 43.349 42.059 0.065 0.000 1.227 90 L HN 0.467 nan 8.230 nan 0.000 0.417 91 I N 6.351 126.947 120.570 0.043 0.000 2.354 91 I HA 0.308 4.479 4.170 0.002 0.000 0.286 91 I C -0.979 175.186 176.117 0.080 0.000 1.007 91 I CA -0.312 60.997 61.300 0.014 0.000 1.167 91 I CB 0.939 38.859 38.000 -0.133 0.000 1.320 91 I HN 0.479 nan 8.210 nan 0.000 0.458 92 F N 8.066 128.036 119.950 0.034 0.000 2.646 92 F HA 0.487 5.014 4.527 0.001 0.000 0.364 92 F C -1.200 174.780 175.800 0.301 0.000 1.137 92 F CA -1.667 56.376 58.000 0.073 0.000 1.085 92 F CB 0.888 39.886 39.000 -0.003 0.000 1.331 92 F HN 0.085 nan 8.300 nan 0.000 0.472 93 F N 6.196 126.353 119.950 0.345 0.000 2.438 93 F HA 0.322 4.850 4.527 0.001 0.000 0.356 93 F C 0.131 176.055 175.800 0.207 0.000 1.099 93 F CA -1.133 56.971 58.000 0.174 0.000 1.185 93 F CB 0.200 39.247 39.000 0.078 0.000 1.115 93 F HN 0.489 nan 8.300 nan 0.000 0.526 94 W N 2.874 124.116 121.300 -0.097 0.000 3.029 94 W HA 0.426 5.087 4.660 0.002 0.000 0.339 94 W C -1.582 174.895 176.519 -0.069 0.000 1.198 94 W CA -1.102 56.015 57.345 -0.379 0.000 1.148 94 W CB 1.332 30.222 29.460 -0.951 0.000 1.451 94 W HN 0.334 nan 8.180 nan 0.000 0.564 95 D N 3.569 124.093 120.400 0.208 0.000 2.428 95 D HA 0.247 4.888 4.640 0.002 0.000 0.221 95 D C -1.278 174.890 176.300 -0.220 0.000 1.123 95 D CA -2.213 51.787 54.000 0.000 0.000 0.869 95 D CB 1.702 42.622 40.800 0.200 0.000 1.032 95 D HN 0.061 nan 8.370 nan 0.000 0.506 96 P HA -0.005 nan 4.420 nan 0.000 0.245 96 P C 0.911 178.083 177.300 -0.214 0.000 1.206 96 P CA 0.020 62.740 63.100 -0.632 0.000 0.781 96 P CB 0.926 32.137 31.700 -0.815 0.000 0.994 97 L N -0.437 120.698 121.223 -0.147 0.000 2.586 97 L HA 0.339 4.680 4.340 0.002 0.000 0.204 97 L C 0.784 177.631 176.870 -0.038 0.000 1.053 97 L CA 1.256 56.048 54.840 -0.079 0.000 0.856 97 L CB 0.086 42.093 42.059 -0.087 0.000 1.192 97 L HN -0.328 nan 8.230 nan 0.000 0.484 98 E N 1.420 121.601 120.200 -0.032 0.000 3.846 98 E HA 0.323 4.673 4.350 0.002 0.000 0.216 98 E C -2.436 174.150 176.600 -0.023 0.000 1.092 98 E CA -1.765 54.622 56.400 -0.023 0.000 1.370 98 E CB 0.314 30.000 29.700 -0.023 0.000 1.227 98 E HN 0.306 nan 8.360 nan 0.000 0.442 99 P HA 0.026 nan 4.420 nan 0.000 0.271 99 P C 0.148 177.370 177.300 -0.130 0.000 1.216 99 P CA -0.214 62.852 63.100 -0.056 0.000 0.776 99 P CB 0.979 32.672 31.700 -0.012 0.000 0.881 100 Q N 1.666 121.329 119.800 -0.229 0.000 2.432 100 Q HA 0.076 4.417 4.340 0.002 0.000 0.264 100 Q C 1.669 177.466 176.000 -0.339 0.000 1.035 100 Q CA 0.144 55.731 55.803 -0.360 0.000 0.908 100 Q CB -0.043 28.260 28.738 -0.725 0.000 1.280 100 Q HN 0.578 nan 8.270 nan 0.000 0.455 101 A N 2.285 124.947 122.820 -0.263 0.000 1.948 101 A HA -0.228 4.093 4.320 0.002 0.000 0.220 101 A C 1.436 178.975 177.584 -0.076 0.000 1.177 101 A CA 2.096 54.060 52.037 -0.122 0.000 0.636 101 A CB -0.768 18.207 19.000 -0.042 0.000 0.815 101 A HN 0.858 nan 8.150 nan 0.000 0.449 102 H N -2.702 116.357 119.070 -0.019 0.000 2.551 102 H HA 0.174 4.731 4.556 0.001 0.000 0.271 102 H C -0.721 174.595 175.328 -0.021 0.000 0.984 102 H CA -0.135 55.907 56.048 -0.010 0.000 1.164 102 H CB -0.198 29.564 29.762 -0.000 0.000 1.437 102 H HN 0.222 nan 8.280 nan 0.000 0.550 103 D N 2.534 122.859 120.400 -0.126 0.000 2.458 103 D HA 0.012 4.653 4.640 0.002 0.000 0.243 103 D C 0.205 176.505 176.300 -0.000 0.000 1.146 103 D CA 0.030 53.933 54.000 -0.161 0.000 0.877 103 D CB 1.893 42.286 40.800 -0.679 0.000 1.176 103 D HN 0.002 nan 8.370 nan 0.000 0.461 104 V N 3.219 123.282 119.914 0.248 0.000 2.644 104 V HA -0.175 3.946 4.120 0.002 0.000 0.305 104 V C 0.758 177.114 176.094 0.437 0.000 1.053 104 V CA 0.115 62.619 62.300 0.341 0.000 1.186 104 V CB 0.653 32.671 31.823 0.326 0.000 0.895 104 V HN 0.523 nan 8.190 nan 0.000 0.490 105 D N 4.433 124.977 120.400 0.240 0.000 2.412 105 D HA 0.047 4.688 4.640 0.002 0.000 0.257 105 D C 0.830 177.222 176.300 0.154 0.000 1.217 105 D CA 0.102 54.194 54.000 0.154 0.000 0.897 105 D CB 1.299 42.145 40.800 0.077 0.000 1.132 105 D HN 0.221 nan 8.370 nan 0.000 0.493 106 V N 3.818 123.715 119.914 -0.029 0.000 2.453 106 V HA -0.208 3.913 4.120 0.002 0.000 0.247 106 V C 2.529 178.501 176.094 -0.203 0.000 1.048 106 V CA 1.442 63.562 62.300 -0.300 0.000 1.049 106 V CB -0.595 30.658 31.823 -0.951 0.000 0.672 106 V HN 0.467 nan 8.190 nan 0.000 0.457 107 K N 0.466 120.761 120.400 -0.175 0.000 2.001 107 K HA -0.213 4.108 4.320 0.002 0.000 0.214 107 K C 2.443 179.002 176.600 -0.067 0.000 1.050 107 K CA 1.504 57.714 56.287 -0.127 0.000 0.934 107 K CB -1.417 31.026 32.500 -0.094 0.000 0.718 107 K HN 0.678 nan 8.250 nan 0.000 0.443 108 A N 0.556 123.359 122.820 -0.028 0.000 1.940 108 A HA -0.068 4.253 4.320 0.002 0.000 0.219 108 A C 2.350 179.938 177.584 0.006 0.000 1.176 108 A CA 1.739 53.771 52.037 -0.008 0.000 0.631 108 A CB -0.587 18.417 19.000 0.007 0.000 0.814 108 A HN 0.353 nan 8.150 nan 0.000 0.446 109 L N -0.260 120.982 121.223 0.031 0.000 2.044 109 L HA -0.131 4.210 4.340 0.002 0.000 0.205 109 L C 2.643 179.533 176.870 0.033 0.000 1.075 109 L CA 1.583 56.456 54.840 0.054 0.000 0.747 109 L CB -0.551 41.590 42.059 0.137 0.000 0.903 109 L HN 0.679 nan 8.230 nan 0.000 0.435 110 I N -2.211 118.356 120.570 -0.006 0.000 2.361 110 I HA -0.276 3.895 4.170 0.002 0.000 0.251 110 I C 2.719 178.821 176.117 -0.026 0.000 1.133 110 I CA 1.327 62.608 61.300 -0.032 0.000 1.413 110 I CB -0.467 37.472 38.000 -0.100 0.000 1.073 110 I HN 0.198 nan 8.210 nan 0.000 0.424 111 R N 0.884 121.363 120.500 -0.035 0.000 2.073 111 R HA -0.168 4.173 4.340 0.002 0.000 0.234 111 R C 2.340 178.627 176.300 -0.021 0.000 1.134 111 R CA 2.068 58.142 56.100 -0.043 0.000 0.952 111 R CB -0.316 29.952 30.300 -0.053 0.000 0.850 111 R HN 0.452 nan 8.270 nan 0.000 0.433 112 I N 0.817 121.398 120.570 0.019 0.000 2.546 112 I HA -0.049 4.122 4.170 0.002 0.000 0.255 112 I C 1.969 178.178 176.117 0.153 0.000 1.163 112 I CA 1.107 62.458 61.300 0.086 0.000 1.457 112 I CB -0.139 37.909 38.000 0.079 0.000 1.092 112 I HN 0.227 nan 8.210 nan 0.000 0.434 113 A N -0.914 121.961 122.820 0.091 0.000 2.019 113 A HA -0.166 4.155 4.320 0.002 0.000 0.219 113 A C 2.288 179.932 177.584 0.101 0.000 1.164 113 A CA 2.273 54.371 52.037 0.102 0.000 0.644 113 A CB -1.101 17.938 19.000 0.064 0.000 0.805 113 A HN 0.447 nan 8.150 nan 0.000 0.449 114 T N -0.694 113.890 114.554 0.050 0.000 2.894 114 T HA -0.038 4.313 4.350 0.002 0.000 0.258 114 T C 1.894 176.605 174.700 0.019 0.000 1.043 114 T CA 1.136 63.256 62.100 0.033 0.000 1.141 114 T CB -0.369 68.495 68.868 -0.007 0.000 0.873 114 T HN 0.137 nan 8.240 nan 0.000 0.449 115 V N 0.632 120.492 119.914 -0.091 0.000 2.278 115 V HA -0.235 3.886 4.120 0.002 0.000 0.251 115 V C 1.857 177.825 176.094 -0.210 0.000 1.062 115 V CA 1.803 63.934 62.300 -0.281 0.000 1.038 115 V CB -0.719 30.893 31.823 -0.352 0.000 0.646 115 V HN 0.574 nan 8.190 nan 0.000 0.447 116 Y N -0.691 119.649 120.300 0.067 0.000 2.461 116 Y HA 0.290 4.841 4.550 0.002 0.000 0.277 116 Y C 1.197 177.150 175.900 0.088 0.000 1.182 116 Y CA -0.169 57.980 58.100 0.083 0.000 1.276 116 Y CB -0.500 37.987 38.460 0.045 0.000 1.087 116 Y HN 0.416 nan 8.280 nan 0.000 0.519 117 N N 1.832 120.631 118.700 0.165 0.000 2.650 117 N HA -0.226 4.515 4.740 0.002 0.000 0.272 117 N C -0.697 174.905 175.510 0.153 0.000 1.058 117 N CA 0.722 53.854 53.050 0.137 0.000 0.765 117 N CB -1.238 37.317 38.487 0.113 0.000 0.902 117 N HN 0.629 nan 8.380 nan 0.000 0.551 118 I N -1.959 118.700 120.570 0.148 0.000 2.707 118 I HA 0.768 4.939 4.170 0.002 0.000 0.309 118 I C -1.960 174.225 176.117 0.114 0.000 1.001 118 I CA -2.555 58.833 61.300 0.148 0.000 1.129 118 I CB 1.432 39.509 38.000 0.130 0.000 1.308 118 I HN -0.072 nan 8.210 nan 0.000 0.466 119 P HA 0.193 nan 4.420 nan 0.000 0.267 119 P C -0.944 176.390 177.300 0.057 0.000 1.205 119 P CA -0.042 63.095 63.100 0.061 0.000 0.765 119 P CB 0.815 32.534 31.700 0.033 0.000 0.828 120 V N 2.904 122.844 119.914 0.043 0.000 2.531 120 V HA 0.600 4.721 4.120 0.002 0.000 0.301 120 V C -0.003 176.111 176.094 0.033 0.000 1.034 120 V CA -0.858 61.468 62.300 0.043 0.000 0.865 120 V CB 1.832 33.676 31.823 0.035 0.000 0.995 120 V HN 0.622 nan 8.190 nan 0.000 0.424 121 A N 5.066 127.913 122.820 0.045 0.000 2.253 121 A HA 0.717 5.038 4.320 0.002 0.000 0.316 121 A C 0.180 177.816 177.584 0.087 0.000 1.327 121 A CA -0.285 51.776 52.037 0.040 0.000 0.917 121 A CB 0.180 19.191 19.000 0.018 0.000 1.162 121 A HN 1.002 nan 8.150 nan 0.000 0.535 122 I N 1.002 121.607 120.570 0.057 0.000 4.025 122 I HA 0.238 4.409 4.170 0.002 0.000 0.336 122 I C 0.614 176.804 176.117 0.122 0.000 1.390 122 I CA -0.000 61.370 61.300 0.117 0.000 1.099 122 I CB -0.341 37.660 38.000 0.003 0.000 1.049 122 I HN 0.372 nan 8.210 nan 0.000 0.394 123 T N -2.673 111.858 114.554 -0.038 0.000 2.893 123 T HA 0.461 4.811 4.350 0.002 0.000 0.291 123 T C 0.717 175.211 174.700 -0.344 0.000 1.028 123 T CA -0.734 61.240 62.100 -0.210 0.000 0.995 123 T CB 2.445 71.209 68.868 -0.172 0.000 1.051 123 T HN 0.220 nan 8.240 nan 0.000 0.470 124 R N 1.234 121.343 120.500 -0.651 0.000 2.105 124 R HA -0.120 4.221 4.340 0.002 0.000 0.239 124 R C 2.383 178.550 176.300 -0.222 0.000 1.135 124 R CA 2.230 57.913 56.100 -0.695 0.000 0.967 124 R CB -0.608 29.225 30.300 -0.778 0.000 0.861 124 R HN 0.838 nan 8.270 nan 0.000 0.442 125 S N -0.718 114.894 115.700 -0.146 0.000 2.382 125 S HA -0.125 4.346 4.470 0.002 0.000 0.228 125 S C 1.862 176.477 174.600 0.025 0.000 1.027 125 S CA 1.665 59.864 58.200 -0.002 0.000 0.991 125 S CB -0.578 62.598 63.200 -0.041 0.000 0.823 125 S HN 0.342 nan 8.310 nan 0.000 0.469 126 T N 2.920 117.417 114.554 -0.095 0.000 2.720 126 T HA 0.019 4.370 4.350 0.002 0.000 0.268 126 T C 2.212 176.955 174.700 0.071 0.000 1.037 126 T CA 1.462 63.516 62.100 -0.077 0.000 1.144 126 T CB -0.894 67.920 68.868 -0.089 0.000 0.864 126 T HN 0.649 nan 8.240 nan 0.000 0.444 127 A N 1.815 124.647 122.820 0.020 0.000 1.978 127 A HA -0.166 4.155 4.320 0.002 0.000 0.220 127 A C 2.109 179.918 177.584 0.375 0.000 1.170 127 A CA 1.661 53.722 52.037 0.040 0.000 0.636 127 A CB -0.530 18.181 19.000 -0.481 0.000 0.810 127 A HN 0.345 nan 8.150 nan 0.000 0.448 128 D N -1.151 119.503 120.400 0.424 0.000 2.149 128 D HA -0.048 4.593 4.640 0.002 0.000 0.201 128 D C 1.523 178.040 176.300 0.360 0.000 0.972 128 D CA 0.865 55.147 54.000 0.470 0.000 0.835 128 D CB -0.322 40.715 40.800 0.394 0.000 0.966 128 D HN 0.424 nan 8.370 nan 0.000 0.476 129 F N 0.619 120.637 119.950 0.113 0.000 2.146 129 F HA -0.109 4.419 4.527 0.001 0.000 0.298 129 F C 2.203 178.045 175.800 0.071 0.000 1.096 129 F CA 0.380 58.422 58.000 0.070 0.000 1.275 129 F CB -0.617 38.405 39.000 0.037 0.000 1.008 129 F HN -0.063 nan 8.300 nan 0.000 0.480 130 L N -0.394 121.001 121.223 0.287 0.000 1.989 130 L HA -0.215 4.126 4.340 0.002 0.000 0.211 130 L C 2.325 179.285 176.870 0.150 0.000 1.071 130 L CA 1.509 56.452 54.840 0.172 0.000 0.749 130 L CB -1.114 41.031 42.059 0.144 0.000 0.890 130 L HN 0.088 nan 8.230 nan 0.000 0.431 131 I N -1.166 119.541 120.570 0.228 0.000 2.676 131 I HA -0.177 3.994 4.170 0.002 0.000 0.259 131 I C 2.211 178.400 176.117 0.120 0.000 1.194 131 I CA 1.143 62.565 61.300 0.203 0.000 1.473 131 I CB -0.117 38.073 38.000 0.317 0.000 1.096 131 I HN 0.355 nan 8.210 nan 0.000 0.443 132 S N -1.779 113.977 115.700 0.094 0.000 2.556 132 S HA 0.165 4.636 4.470 0.002 0.000 0.216 132 S C 1.123 175.729 174.600 0.011 0.000 0.970 132 S CA -0.141 58.077 58.200 0.031 0.000 0.912 132 S CB -0.513 62.675 63.200 -0.020 0.000 0.790 132 S HN 0.318 nan 8.310 nan 0.000 0.504 133 S N 2.968 118.683 115.700 0.026 0.000 2.549 133 S HA 0.277 4.748 4.470 0.002 0.000 0.283 133 S C -1.562 173.047 174.600 0.015 0.000 1.320 133 S CA -1.227 56.979 58.200 0.009 0.000 1.058 133 S CB 0.709 63.907 63.200 -0.003 0.000 0.882 133 S HN 0.116 nan 8.310 nan 0.000 0.498 134 P HA -0.072 nan 4.420 nan 0.000 0.219 134 P C 1.155 178.483 177.300 0.046 0.000 1.146 134 P CA 1.025 64.146 63.100 0.035 0.000 0.808 134 P CB -0.015 31.706 31.700 0.035 0.000 0.779 135 L N -2.384 118.843 121.223 0.007 0.000 2.275 135 L HA -0.123 4.218 4.340 0.002 0.000 0.215 135 L C 2.372 179.239 176.870 -0.005 0.000 1.119 135 L CA 0.917 55.743 54.840 -0.024 0.000 0.790 135 L CB -0.816 41.101 42.059 -0.236 0.000 0.919 135 L HN 0.040 nan 8.230 nan 0.000 0.443 136 M N 0.804 120.404 119.600 0.001 0.000 2.080 136 M HA -0.187 4.294 4.480 0.002 0.000 0.260 136 M C 1.397 177.780 176.300 0.138 0.000 1.068 136 M CA 1.890 57.200 55.300 0.017 0.000 1.109 136 M CB -0.315 32.301 32.600 0.027 0.000 1.342 136 M HN 0.123 nan 8.290 nan 0.000 0.405 137 N N 0.025 118.834 118.700 0.181 0.000 2.235 137 N HA 0.132 4.873 4.740 0.002 0.000 0.209 137 N C -0.783 174.837 175.510 0.183 0.000 1.122 137 N CA 0.105 53.297 53.050 0.238 0.000 0.845 137 N CB 0.127 38.719 38.487 0.174 0.000 1.004 137 N HN 0.389 nan 8.380 nan 0.000 0.499 138 D N -0.776 119.735 120.400 0.184 0.000 2.531 138 D HA 0.245 4.886 4.640 0.002 0.000 0.244 138 D C -0.444 176.004 176.300 0.247 0.000 1.090 138 D CA -0.737 53.369 54.000 0.177 0.000 0.989 138 D CB 2.136 43.022 40.800 0.144 0.000 1.433 138 D HN -0.132 nan 8.370 nan 0.000 0.492 139 V N 0.768 120.810 119.914 0.213 0.000 2.843 139 V HA 0.577 4.698 4.120 0.002 0.000 0.305 139 V C -0.628 175.673 176.094 0.345 0.000 1.065 139 V CA 0.162 62.601 62.300 0.232 0.000 1.116 139 V CB 0.036 31.951 31.823 0.153 0.000 0.968 139 V HN 0.561 nan 8.190 nan 0.000 0.487 140 Y N 0.189 120.608 120.300 0.199 0.000 2.638 140 Y HA 0.761 5.311 4.550 0.002 0.000 0.335 140 Y C -0.697 175.259 175.900 0.093 0.000 1.155 140 Y CA -1.423 56.771 58.100 0.157 0.000 1.046 140 Y CB 1.530 40.045 38.460 0.092 0.000 1.303 140 Y HN 0.787 nan 8.280 nan 0.000 0.460 141 E N 1.946 122.137 120.200 -0.016 0.000 2.216 141 E HA 0.497 4.848 4.350 0.002 0.000 0.279 141 E C -1.413 175.109 176.600 -0.130 0.000 0.997 141 E CA -0.869 55.310 56.400 -0.368 0.000 0.817 141 E CB 1.023 30.475 29.700 -0.413 0.000 1.096 141 E HN 0.645 nan 8.360 nan 0.000 0.393 142 K N 3.268 123.542 120.400 -0.210 0.000 2.435 142 K HA 0.451 4.772 4.320 0.002 0.000 0.251 142 K C -1.210 175.359 176.600 -0.052 0.000 0.954 142 K CA -0.735 55.532 56.287 -0.033 0.000 0.820 142 K CB 1.099 33.621 32.500 0.036 0.000 1.292 142 K HN 0.254 nan 8.250 nan 0.000 0.436 143 I N 2.609 123.174 120.570 -0.007 0.000 2.315 143 I HA 0.242 4.412 4.170 0.002 0.000 0.291 143 I C -0.668 175.449 176.117 -0.001 0.000 1.006 143 I CA -0.190 61.099 61.300 -0.020 0.000 1.265 143 I CB 0.924 38.904 38.000 -0.033 0.000 1.387 143 I HN 0.770 nan 8.210 nan 0.000 0.475 144 Q N 6.721 126.530 119.800 0.016 0.000 2.347 144 Q HA 0.487 4.828 4.340 0.002 0.000 0.262 144 Q C -0.801 175.168 176.000 -0.051 0.000 0.980 144 Q CA -0.278 55.542 55.803 0.028 0.000 0.867 144 Q CB 1.185 29.980 28.738 0.096 0.000 1.242 144 Q HN 0.532 nan 8.270 nan 0.000 0.453 145 I N 2.631 123.085 120.570 -0.194 0.000 2.634 145 I HA 0.041 4.212 4.170 0.002 0.000 0.284 145 I C 0.416 176.300 176.117 -0.387 0.000 1.124 145 I CA -0.026 61.014 61.300 -0.434 0.000 1.417 145 I CB 0.750 38.273 38.000 -0.794 0.000 1.396 145 I HN 0.636 nan 8.210 nan 0.000 0.571 146 D N 5.782 126.000 120.400 -0.305 0.000 2.608 146 D HA 0.013 4.654 4.640 0.002 0.000 0.224 146 D C 0.793 177.021 176.300 -0.120 0.000 1.123 146 D CA 0.097 54.052 54.000 -0.075 0.000 1.030 146 D CB 0.029 40.855 40.800 0.043 0.000 1.093 146 D HN 0.312 nan 8.370 nan 0.000 0.497 147 Y N 0.534 120.811 120.300 -0.039 0.000 2.333 147 Y HA -0.133 4.418 4.550 0.002 0.000 0.290 147 Y C 2.234 178.114 175.900 -0.034 0.000 1.144 147 Y CA 0.863 58.929 58.100 -0.057 0.000 1.228 147 Y CB -0.061 38.337 38.460 -0.104 0.000 0.985 147 Y HN 0.299 nan 8.280 nan 0.000 0.542 148 E N 0.548 120.821 120.200 0.122 0.000 2.047 148 E HA -0.216 4.134 4.350 0.002 0.000 0.191 148 E C 2.195 178.831 176.600 0.061 0.000 0.987 148 E CA 1.480 57.928 56.400 0.080 0.000 0.799 148 E CB -0.167 29.575 29.700 0.069 0.000 0.752 148 E HN 0.529 nan 8.360 nan 0.000 0.449 149 E N 0.400 120.633 120.200 0.054 0.000 2.049 149 E HA -0.314 4.037 4.350 0.002 0.000 0.198 149 E C 2.088 178.704 176.600 0.027 0.000 1.007 149 E CA 1.570 57.992 56.400 0.037 0.000 0.809 149 E CB -0.190 29.530 29.700 0.032 0.000 0.749 149 E HN 0.356 nan 8.360 nan 0.000 0.450 150 E N -0.061 120.154 120.200 0.026 0.000 2.049 150 E HA -0.238 4.113 4.350 0.002 0.000 0.198 150 E C 2.283 178.907 176.600 0.040 0.000 1.007 150 E CA 1.343 57.761 56.400 0.030 0.000 0.809 150 E CB -0.163 29.567 29.700 0.050 0.000 0.749 150 E HN 0.264 nan 8.360 nan 0.000 0.450 151 L N 1.437 122.693 121.223 0.056 0.000 2.046 151 L HA -0.188 4.153 4.340 0.002 0.000 0.208 151 L C 2.009 178.895 176.870 0.028 0.000 1.077 151 L CA 1.828 56.693 54.840 0.042 0.000 0.747 151 L CB -0.305 41.781 42.059 0.044 0.000 0.896 151 L HN 0.061 nan 8.230 nan 0.000 0.432 152 E N -0.182 120.036 120.200 0.029 0.000 2.107 152 E HA -0.154 4.197 4.350 0.002 0.000 0.191 152 E C 2.336 178.946 176.600 0.017 0.000 0.982 152 E CA 0.865 57.278 56.400 0.022 0.000 0.809 152 E CB -0.278 29.436 29.700 0.023 0.000 0.756 152 E HN 0.549 nan 8.360 nan 0.000 0.459 153 R N 0.603 121.113 120.500 0.016 0.000 2.083 153 R HA -0.073 4.268 4.340 0.002 0.000 0.237 153 R C 2.505 178.811 176.300 0.010 0.000 1.137 153 R CA 1.336 57.443 56.100 0.011 0.000 0.951 153 R CB -0.233 30.072 30.300 0.009 0.000 0.851 153 R HN 0.096 nan 8.270 nan 0.000 0.434 154 R N 0.307 120.814 120.500 0.012 0.000 2.081 154 R HA -0.078 4.263 4.340 0.002 0.000 0.235 154 R C 2.356 178.661 176.300 0.009 0.000 1.131 154 R CA 1.385 57.491 56.100 0.010 0.000 0.960 154 R CB -0.337 29.970 30.300 0.012 0.000 0.856 154 R HN 0.231 nan 8.270 nan 0.000 0.436 155 I N 0.349 120.925 120.570 0.010 0.000 2.163 155 I HA -0.288 3.883 4.170 0.002 0.000 0.240 155 I C 3.205 179.326 176.117 0.007 0.000 1.081 155 I CA 1.669 62.974 61.300 0.008 0.000 1.353 155 I CB -0.550 37.456 38.000 0.010 0.000 1.054 155 I HN 0.243 nan 8.210 nan 0.000 0.407 156 R N 1.288 121.793 120.500 0.008 0.000 2.103 156 R HA -0.220 4.121 4.340 0.002 0.000 0.242 156 R C 2.108 178.411 176.300 0.005 0.000 1.142 156 R CA 2.040 58.144 56.100 0.007 0.000 0.960 156 R CB -1.402 28.902 30.300 0.007 0.000 0.858 156 R HN 0.390 nan 8.270 nan 0.000 0.439 157 K N -0.206 120.197 120.400 0.005 0.000 2.063 157 K HA -0.099 4.222 4.320 0.002 0.000 0.208 157 K C 2.232 178.834 176.600 0.003 0.000 1.048 157 K CA 1.648 57.937 56.287 0.004 0.000 0.928 157 K CB -0.359 32.143 32.500 0.003 0.000 0.713 157 K HN 0.277 nan 8.250 nan 0.000 0.442 158 V N 0.450 120.366 119.914 0.003 0.000 2.244 158 V HA -0.204 3.917 4.120 0.002 0.000 0.244 158 V C 2.182 178.278 176.094 0.003 0.000 1.042 158 V CA 1.493 63.795 62.300 0.003 0.000 1.006 158 V CB -0.268 31.556 31.823 0.003 0.000 0.641 158 V HN 0.084 nan 8.190 nan 0.000 0.446 159 V N -0.673 119.243 119.914 0.003 0.000 2.594 159 V HA -0.119 4.002 4.120 0.002 0.000 0.253 159 V C 0.860 176.956 176.094 0.003 0.000 1.069 159 V CA 0.824 63.126 62.300 0.003 0.000 1.082 159 V CB -0.938 30.887 31.823 0.004 0.000 0.680 159 V HN 0.795 nan 8.190 nan 0.000 0.469 160 E N 0.000 120.202 120.200 0.003 0.000 2.725 160 E HA 0.000 4.351 4.350 0.002 0.000 0.291 160 E CA 0.000 56.402 56.400 0.003 0.000 0.976 160 E CB 0.000 29.701 29.700 0.002 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440