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 2vcx_1_D DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.053 177.300 -0.412 0.000 1.155 2 P CA 0.000 62.856 63.100 -0.406 0.000 0.800 2 P CB 0.000 31.211 31.700 -0.815 0.000 0.726 3 N N 0.806 119.318 118.700 -0.313 0.000 3.259 3 N HA 0.031 4.773 4.740 0.003 0.000 0.308 3 N C -0.696 174.753 175.510 -0.102 0.000 1.334 3 N CA -0.155 52.797 53.050 -0.163 0.000 1.202 3 N CB -0.471 37.961 38.487 -0.092 0.000 1.485 3 N HN 0.318 nan 8.380 nan 0.000 0.549 4 Y N 1.048 121.351 120.300 0.006 0.000 2.721 4 Y HA 0.010 4.562 4.550 0.002 0.000 0.329 4 Y C 1.029 176.965 175.900 0.060 0.000 1.211 4 Y CA 0.242 58.361 58.100 0.032 0.000 1.512 4 Y CB 0.488 38.908 38.460 -0.066 0.000 1.249 4 Y HN 0.241 nan 8.280 nan 0.000 0.549 5 K N 4.499 125.072 120.400 0.289 0.000 2.579 5 K HA 0.437 4.759 4.320 0.003 0.000 0.250 5 K C -1.944 174.820 176.600 0.273 0.000 0.952 5 K CA -0.904 55.523 56.287 0.234 0.000 0.857 5 K CB 0.813 33.392 32.500 0.132 0.000 1.123 5 K HN 0.589 nan 8.250 nan 0.000 0.433 6 L N 3.381 124.811 121.223 0.345 0.000 2.292 6 L HA 0.455 4.796 4.340 0.003 0.000 0.284 6 L C -0.955 176.088 176.870 0.288 0.000 1.065 6 L CA 0.475 55.496 54.840 0.303 0.000 0.806 6 L CB 1.746 44.014 42.059 0.348 0.000 1.175 6 L HN 0.598 nan 8.230 nan 0.000 0.431 7 T N 5.161 119.856 114.554 0.234 0.000 2.792 7 T HA 0.568 4.920 4.350 0.003 0.000 0.280 7 T C -1.497 173.308 174.700 0.175 0.000 0.990 7 T CA -0.157 62.080 62.100 0.228 0.000 0.960 7 T CB 0.797 69.811 68.868 0.243 0.000 0.939 7 T HN 0.531 nan 8.240 nan 0.000 0.439 8 Y N 1.948 122.185 120.300 -0.105 0.000 2.788 8 Y HA 0.569 5.121 4.550 0.003 0.000 0.335 8 Y C -1.665 174.051 175.900 -0.307 0.000 1.287 8 Y CA -2.031 55.912 58.100 -0.262 0.000 1.068 8 Y CB 0.742 39.139 38.460 -0.104 0.000 1.340 8 Y HN 0.540 nan 8.280 nan 0.000 0.449 9 F N 1.510 120.966 119.950 -0.823 0.000 2.435 9 F HA 0.192 4.721 4.527 0.003 0.000 0.316 9 F C 0.951 176.594 175.800 -0.262 0.000 1.220 9 F CA -0.184 57.474 58.000 -0.571 0.000 1.241 9 F CB 0.208 38.768 39.000 -0.732 0.000 1.234 9 F HN 0.435 nan 8.300 nan 0.000 0.569 10 N N 2.114 120.855 118.700 0.068 0.000 2.819 10 N HA 0.232 4.974 4.740 0.003 0.000 0.284 10 N C -1.301 174.253 175.510 0.073 0.000 1.196 10 N CA 0.341 53.433 53.050 0.070 0.000 1.114 10 N CB -0.413 38.097 38.487 0.039 0.000 1.437 10 N HN 0.492 nan 8.380 nan 0.000 0.518 11 M N 0.421 120.110 119.600 0.148 0.000 2.721 11 M HA 0.283 4.765 4.480 0.003 0.000 0.271 11 M C 0.879 177.339 176.300 0.267 0.000 1.259 11 M CA -0.795 54.600 55.300 0.158 0.000 0.835 11 M CB 2.088 34.765 32.600 0.129 0.000 1.689 11 M HN 0.110 nan 8.290 nan 0.000 0.470 12 R N 0.421 121.028 120.500 0.179 0.000 2.051 12 R HA 0.166 4.507 4.340 0.003 0.000 0.225 12 R C 1.342 177.717 176.300 0.124 0.000 1.155 12 R CA 1.338 57.534 56.100 0.160 0.000 0.945 12 R CB -0.554 29.798 30.300 0.087 0.000 0.840 12 R HN 1.009 nan 8.270 nan 0.000 0.432 13 G N 1.192 110.036 108.800 0.073 0.000 2.684 13 G HA2 -0.418 3.544 3.960 0.003 0.000 0.332 13 G HA3 -0.418 3.544 3.960 0.003 0.000 0.332 13 G C 0.665 175.479 174.900 -0.144 0.000 1.306 13 G CA 1.060 46.165 45.100 0.009 0.000 1.002 13 G HN 0.403 nan 8.290 nan 0.000 0.545 14 R N 0.845 121.176 120.500 -0.281 0.000 2.276 14 R HA 0.392 4.734 4.340 0.003 0.000 0.196 14 R C 2.752 178.742 176.300 -0.517 0.000 0.961 14 R CA 0.913 56.811 56.100 -0.336 0.000 1.024 14 R CB -0.056 30.117 30.300 -0.212 0.000 0.940 14 R HN 0.501 nan 8.270 nan 0.000 0.480 15 A N 0.640 122.946 122.820 -0.857 0.000 2.081 15 A HA -0.057 4.265 4.320 0.003 0.000 0.214 15 A C 1.798 179.237 177.584 -0.242 0.000 1.158 15 A CA 0.549 52.248 52.037 -0.564 0.000 0.724 15 A CB 0.059 18.719 19.000 -0.567 0.000 0.826 15 A HN 0.083 nan 8.150 nan 0.000 0.463 16 E N 0.251 120.359 120.200 -0.154 0.000 2.097 16 E HA -0.205 4.147 4.350 0.003 0.000 0.196 16 E C 1.586 178.099 176.600 -0.144 0.000 1.000 16 E CA 1.283 57.652 56.400 -0.051 0.000 0.804 16 E CB -0.370 29.297 29.700 -0.056 0.000 0.740 16 E HN 0.493 nan 8.360 nan 0.000 0.454 17 I N 0.336 120.824 120.570 -0.136 0.000 2.194 17 I HA -0.246 3.925 4.170 0.003 0.000 0.246 17 I C 1.937 177.971 176.117 -0.137 0.000 1.093 17 I CA 1.349 62.607 61.300 -0.070 0.000 1.355 17 I CB -0.228 37.823 38.000 0.086 0.000 1.046 17 I HN 0.203 nan 8.210 nan 0.000 0.413 18 I N -0.125 120.282 120.570 -0.272 0.000 2.252 18 I HA -0.263 3.908 4.170 0.003 0.000 0.245 18 I C 2.572 178.366 176.117 -0.539 0.000 1.102 18 I CA 1.069 62.063 61.300 -0.509 0.000 1.385 18 I CB -0.515 37.172 38.000 -0.522 0.000 1.064 18 I HN 0.162 nan 8.210 nan 0.000 0.414 19 R N -0.184 120.131 120.500 -0.310 0.000 2.081 19 R HA -0.182 4.159 4.340 0.003 0.000 0.235 19 R C 2.387 178.482 176.300 -0.342 0.000 1.131 19 R CA 1.501 57.387 56.100 -0.357 0.000 0.960 19 R CB -0.538 29.616 30.300 -0.242 0.000 0.856 19 R HN 0.267 nan 8.270 nan 0.000 0.436 20 Y N 1.095 121.202 120.300 -0.322 0.000 2.165 20 Y HA -0.160 4.391 4.550 0.002 0.000 0.286 20 Y C 2.219 178.141 175.900 0.036 0.000 1.155 20 Y CA 0.798 58.792 58.100 -0.178 0.000 1.164 20 Y CB -0.454 37.929 38.460 -0.128 0.000 0.978 20 Y HN -0.007 nan 8.280 nan 0.000 0.513 21 I N -1.773 118.894 120.570 0.162 0.000 2.252 21 I HA -0.313 3.858 4.170 0.003 0.000 0.245 21 I C 1.963 178.087 176.117 0.012 0.000 1.102 21 I CA 1.060 62.396 61.300 0.061 0.000 1.385 21 I CB -0.476 37.368 38.000 -0.260 0.000 1.064 21 I HN 0.032 nan 8.210 nan 0.000 0.414 22 F N 1.162 121.000 119.950 -0.187 0.000 2.171 22 F HA -0.182 4.346 4.527 0.002 0.000 0.300 22 F C 2.596 178.363 175.800 -0.056 0.000 1.090 22 F CA 1.078 58.950 58.000 -0.215 0.000 1.293 22 F CB -1.172 37.514 39.000 -0.523 0.000 1.013 22 F HN 0.012 nan 8.300 nan 0.000 0.486 23 A N -1.040 121.845 122.820 0.109 0.000 1.873 23 A HA -0.256 4.065 4.320 0.003 0.000 0.215 23 A C 2.154 179.827 177.584 0.148 0.000 1.186 23 A CA 1.509 53.594 52.037 0.081 0.000 0.616 23 A CB -1.548 17.423 19.000 -0.048 0.000 0.823 23 A HN 0.446 nan 8.150 nan 0.000 0.442 24 Y N 0.483 120.844 120.300 0.103 0.000 2.224 24 Y HA -0.073 4.479 4.550 0.002 0.000 0.289 24 Y C 1.695 177.655 175.900 0.100 0.000 1.146 24 Y CA 1.780 59.972 58.100 0.152 0.000 1.182 24 Y CB -0.091 38.570 38.460 0.335 0.000 0.983 24 Y HN 0.196 nan 8.280 nan 0.000 0.524 25 L N 0.242 121.585 121.223 0.200 0.000 2.591 25 L HA 0.028 4.370 4.340 0.003 0.000 0.228 25 L C 0.268 177.173 176.870 0.058 0.000 1.133 25 L CA 0.748 55.650 54.840 0.102 0.000 0.880 25 L CB -0.533 41.608 42.059 0.138 0.000 1.033 25 L HN 0.175 nan 8.230 nan 0.000 0.450 26 D N 1.526 121.962 120.400 0.061 0.000 2.737 26 D HA -0.223 4.419 4.640 0.003 0.000 0.238 26 D C -0.486 175.859 176.300 0.076 0.000 1.157 26 D CA 0.601 54.632 54.000 0.052 0.000 0.694 26 D CB -0.948 39.855 40.800 0.005 0.000 1.021 26 D HN 0.277 nan 8.370 nan 0.000 0.420 27 I N 1.362 122.003 120.570 0.119 0.000 2.406 27 I HA 0.206 4.378 4.170 0.003 0.000 0.290 27 I C 0.795 176.931 176.117 0.031 0.000 0.999 27 I CA -1.047 60.314 61.300 0.102 0.000 1.124 27 I CB 1.604 39.721 38.000 0.195 0.000 1.289 27 I HN 0.133 nan 8.210 nan 0.000 0.441 28 Q N 6.607 126.417 119.800 0.017 0.000 2.352 28 Q HA 0.422 4.763 4.340 0.003 0.000 0.260 28 Q C -1.410 174.566 176.000 -0.041 0.000 0.976 28 Q CA -0.207 55.582 55.803 -0.023 0.000 0.881 28 Q CB 0.922 29.644 28.738 -0.026 0.000 1.235 28 Q HN 0.602 nan 8.270 nan 0.000 0.419 29 Y N -2.571 117.564 120.300 -0.275 0.000 2.604 29 Y HA 0.371 4.923 4.550 0.003 0.000 0.331 29 Y C -1.642 174.191 175.900 -0.111 0.000 1.158 29 Y CA -1.432 56.500 58.100 -0.279 0.000 1.056 29 Y CB 1.313 39.335 38.460 -0.731 0.000 1.330 29 Y HN 0.799 nan 8.280 nan 0.000 0.457 30 E N 2.077 122.263 120.200 -0.024 0.000 2.152 30 E HA 0.112 4.464 4.350 0.003 0.000 0.285 30 E C -1.166 175.475 176.600 0.069 0.000 1.043 30 E CA -0.442 55.930 56.400 -0.046 0.000 0.839 30 E CB 0.598 30.321 29.700 0.038 0.000 1.069 30 E HN 0.661 nan 8.360 nan 0.000 0.399 31 D N 4.184 124.537 120.400 -0.078 0.000 2.522 31 D HA -0.008 4.633 4.640 0.003 0.000 0.218 31 D C -0.917 175.509 176.300 0.211 0.000 1.149 31 D CA -0.138 53.953 54.000 0.152 0.000 0.981 31 D CB -0.152 40.691 40.800 0.072 0.000 1.041 31 D HN 0.471 nan 8.370 nan 0.000 0.518 32 H N 4.063 123.223 119.070 0.149 0.000 2.723 32 H HA 0.298 4.856 4.556 0.003 0.000 0.294 32 H C -0.342 175.063 175.328 0.128 0.000 1.079 32 H CA -0.370 55.748 56.048 0.117 0.000 1.411 32 H CB 0.505 30.328 29.762 0.101 0.000 1.439 32 H HN 0.240 nan 8.280 nan 0.000 0.474 33 R N 5.864 126.211 120.500 -0.255 0.000 2.445 33 R HA 0.343 4.684 4.340 0.003 0.000 0.308 33 R C -0.056 176.040 176.300 -0.341 0.000 0.961 33 R CA -0.729 55.260 56.100 -0.186 0.000 0.862 33 R CB 1.738 32.031 30.300 -0.012 0.000 1.144 33 R HN 0.578 nan 8.270 nan 0.000 0.447 34 I N -1.661 118.763 120.570 -0.243 0.000 2.750 34 I HA 0.537 4.708 4.170 0.003 0.000 0.308 34 I C -0.274 175.877 176.117 0.056 0.000 1.016 34 I CA -1.015 60.211 61.300 -0.124 0.000 1.098 34 I CB 1.879 39.838 38.000 -0.067 0.000 1.279 34 I HN 0.308 nan 8.210 nan 0.000 0.454 35 E N 2.837 123.097 120.200 0.099 0.000 2.232 35 E HA 0.230 4.581 4.350 0.003 0.000 0.265 35 E C 0.328 177.051 176.600 0.205 0.000 1.001 35 E CA -0.774 55.700 56.400 0.123 0.000 0.870 35 E CB 1.074 30.816 29.700 0.071 0.000 1.175 35 E HN 0.589 nan 8.360 nan 0.000 0.407 36 Q N 0.419 120.307 119.800 0.147 0.000 2.248 36 Q HA -0.166 4.175 4.340 0.003 0.000 0.208 36 Q C 1.705 177.845 176.000 0.234 0.000 0.984 36 Q CA 1.638 57.553 55.803 0.187 0.000 0.875 36 Q CB -0.332 28.428 28.738 0.035 0.000 0.910 36 Q HN 0.608 nan 8.270 nan 0.000 0.433 37 A N 1.227 124.141 122.820 0.158 0.000 1.898 37 A HA -0.166 4.156 4.320 0.003 0.000 0.216 37 A C 1.438 179.111 177.584 0.148 0.000 1.181 37 A CA 1.702 53.816 52.037 0.129 0.000 0.620 37 A CB -0.279 18.773 19.000 0.085 0.000 0.819 37 A HN 0.232 nan 8.150 nan 0.000 0.442 38 D N -1.623 118.883 120.400 0.177 0.000 2.347 38 D HA -0.076 4.565 4.640 0.003 0.000 0.213 38 D C 1.406 177.847 176.300 0.236 0.000 0.985 38 D CA 0.099 54.201 54.000 0.171 0.000 0.879 38 D CB -0.300 40.599 40.800 0.164 0.000 0.919 38 D HN 0.733 nan 8.370 nan 0.000 0.526 39 W N 1.862 123.224 121.300 0.103 0.000 2.354 39 W HA -0.121 4.540 4.660 0.002 0.000 0.315 39 W C -1.230 175.341 176.519 0.086 0.000 1.206 39 W CA 0.731 58.147 57.345 0.118 0.000 1.290 39 W CB -1.035 28.586 29.460 0.268 0.000 1.152 39 W HN 0.020 nan 8.180 nan 0.000 0.489 40 P HA -0.266 nan 4.420 nan 0.000 0.216 40 P C 1.504 178.611 177.300 -0.321 0.000 1.150 40 P CA 2.835 65.711 63.100 -0.374 0.000 0.843 40 P CB -0.518 31.103 31.700 -0.131 0.000 0.787 41 E N -0.274 119.826 120.200 -0.165 0.000 2.158 41 E HA -0.089 4.263 4.350 0.003 0.000 0.191 41 E C 2.041 178.562 176.600 -0.133 0.000 0.982 41 E CA 0.977 57.305 56.400 -0.120 0.000 0.823 41 E CB -1.131 28.543 29.700 -0.045 0.000 0.766 41 E HN 0.286 nan 8.360 nan 0.000 0.468 42 I N 1.415 121.911 120.570 -0.123 0.000 2.286 42 I HA -0.198 3.973 4.170 0.003 0.000 0.245 42 I C 2.842 178.813 176.117 -0.243 0.000 1.104 42 I CA 1.097 62.357 61.300 -0.066 0.000 1.397 42 I CB -0.275 37.816 38.000 0.152 0.000 1.072 42 I HN 0.071 nan 8.210 nan 0.000 0.417 43 K N 1.089 121.063 120.400 -0.710 0.000 2.044 43 K HA -0.208 4.114 4.320 0.003 0.000 0.210 43 K C 2.150 178.526 176.600 -0.373 0.000 1.049 43 K CA 2.009 57.759 56.287 -0.895 0.000 0.927 43 K CB -0.038 31.609 32.500 -1.422 0.000 0.713 43 K HN 0.156 nan 8.250 nan 0.000 0.443 44 S N -0.051 115.471 115.700 -0.297 0.000 2.440 44 S HA -0.112 4.359 4.470 0.003 0.000 0.238 44 S C 1.708 176.231 174.600 -0.128 0.000 1.010 44 S CA 1.694 59.788 58.200 -0.177 0.000 0.972 44 S CB -0.261 62.852 63.200 -0.145 0.000 0.774 44 S HN 0.667 nan 8.310 nan 0.000 0.501 45 T N -0.650 113.836 114.554 -0.114 0.000 3.044 45 T HA 0.332 4.683 4.350 0.003 0.000 0.250 45 T C 0.426 175.089 174.700 -0.063 0.000 1.081 45 T CA -0.155 61.901 62.100 -0.074 0.000 1.040 45 T CB -0.291 68.551 68.868 -0.045 0.000 0.962 45 T HN 0.157 nan 8.240 nan 0.000 0.506 46 L N 1.906 123.092 121.223 -0.062 0.000 2.305 46 L HA 0.343 4.685 4.340 0.003 0.000 0.281 46 L C -1.456 175.346 176.870 -0.113 0.000 1.085 46 L CA -2.252 52.569 54.840 -0.032 0.000 0.813 46 L CB 1.139 43.233 42.059 0.058 0.000 1.157 46 L HN -0.086 nan 8.230 nan 0.000 0.436 47 P HA -0.124 nan 4.420 nan 0.000 0.221 47 P C 0.535 177.376 177.300 -0.765 0.000 1.145 47 P CA 1.564 64.398 63.100 -0.444 0.000 0.795 47 P CB 0.134 31.578 31.700 -0.427 0.000 0.775 48 F N -3.360 116.510 119.950 -0.135 0.000 2.798 48 F HA 0.396 4.923 4.527 0.001 0.000 0.328 48 F C 1.439 177.247 175.800 0.013 0.000 1.098 48 F CA 0.033 57.984 58.000 -0.082 0.000 1.172 48 F CB 0.011 38.921 39.000 -0.149 0.000 1.072 48 F HN -0.157 nan 8.300 nan 0.000 0.555 49 G N 1.883 110.755 108.800 0.120 0.000 2.283 49 G HA2 -0.301 3.661 3.960 0.003 0.000 0.280 49 G HA3 -0.301 3.661 3.960 0.003 0.000 0.280 49 G C -0.004 175.117 174.900 0.369 0.000 1.029 49 G CA 0.280 45.468 45.100 0.147 0.000 0.840 49 G HN 0.358 nan 8.290 nan 0.000 0.505 50 K N -0.596 120.037 120.400 0.388 0.000 2.469 50 K HA 0.711 5.033 4.320 0.003 0.000 0.254 50 K C 0.337 177.120 176.600 0.306 0.000 0.939 50 K CA -0.977 55.548 56.287 0.396 0.000 0.812 50 K CB 2.143 34.818 32.500 0.291 0.000 1.301 50 K HN 0.380 nan 8.250 nan 0.000 0.433 51 I N -1.155 119.500 120.570 0.141 0.000 2.693 51 I HA 0.609 4.781 4.170 0.003 0.000 0.303 51 I C -2.503 173.736 176.117 0.204 0.000 1.025 51 I CA -2.731 58.622 61.300 0.088 0.000 1.086 51 I CB 1.740 39.627 38.000 -0.188 0.000 1.268 51 I HN 0.356 nan 8.210 nan 0.000 0.440 52 P HA 0.379 nan 4.420 nan 0.000 0.274 52 P C -0.817 176.541 177.300 0.096 0.000 1.231 52 P CA -0.129 63.020 63.100 0.080 0.000 0.790 52 P CB 1.312 32.926 31.700 -0.145 0.000 0.951 53 I N -1.146 119.496 120.570 0.119 0.000 2.785 53 I HA 0.672 4.844 4.170 0.003 0.000 0.302 53 I C -1.351 174.838 176.117 0.120 0.000 1.069 53 I CA -1.565 59.816 61.300 0.135 0.000 1.045 53 I CB 2.271 40.369 38.000 0.163 0.000 1.236 53 I HN 0.081 nan 8.210 nan 0.000 0.429 54 L N 3.709 124.999 121.223 0.112 0.000 2.372 54 L HA 0.521 4.863 4.340 0.003 0.000 0.273 54 L C -0.780 176.187 176.870 0.160 0.000 0.989 54 L CA 0.120 55.047 54.840 0.144 0.000 0.841 54 L CB 1.588 43.710 42.059 0.105 0.000 1.225 54 L HN 0.682 nan 8.230 nan 0.000 0.414 55 E N 4.129 124.434 120.200 0.175 0.000 2.249 55 E HA 0.637 4.989 4.350 0.003 0.000 0.280 55 E C -1.194 175.501 176.600 0.159 0.000 1.016 55 E CA -0.684 55.797 56.400 0.135 0.000 0.830 55 E CB 2.136 31.894 29.700 0.097 0.000 1.081 55 E HN 0.397 nan 8.360 nan 0.000 0.395 56 V N 2.146 122.119 119.914 0.097 0.000 2.733 56 V HA 0.099 4.221 4.120 0.003 0.000 0.306 56 V C -0.657 175.429 176.094 -0.014 0.000 1.084 56 V CA -1.143 61.172 62.300 0.025 0.000 0.905 56 V CB 1.841 33.700 31.823 0.060 0.000 1.010 56 V HN 0.730 nan 8.190 nan 0.000 0.424 57 D N 3.597 123.965 120.400 -0.052 0.000 2.706 57 D HA -0.202 4.440 4.640 0.003 0.000 0.230 57 D C 1.442 177.733 176.300 -0.015 0.000 1.184 57 D CA 1.967 55.944 54.000 -0.038 0.000 0.628 57 D CB -1.027 39.748 40.800 -0.041 0.000 1.019 57 D HN 1.614 nan 8.370 nan 0.000 0.415 58 G N -1.553 107.243 108.800 -0.006 0.000 2.220 58 G HA2 -0.348 3.613 3.960 0.003 0.000 0.269 58 G HA3 -0.348 3.613 3.960 0.003 0.000 0.269 58 G C 0.442 175.348 174.900 0.009 0.000 0.977 58 G CA 0.591 45.692 45.100 0.001 0.000 0.634 58 G HN 0.522 nan 8.290 nan 0.000 0.539 59 L N 0.897 122.128 121.223 0.013 0.000 2.379 59 L HA 0.599 4.940 4.340 0.003 0.000 0.269 59 L C 0.400 177.294 176.870 0.039 0.000 1.084 59 L CA -0.492 54.359 54.840 0.019 0.000 0.802 59 L CB 1.560 43.623 42.059 0.006 0.000 1.175 59 L HN 0.069 nan 8.230 nan 0.000 0.448 60 T N 3.318 117.903 114.554 0.052 0.000 2.797 60 T HA 0.600 4.952 4.350 0.003 0.000 0.279 60 T C -0.214 174.551 174.700 0.109 0.000 0.991 60 T CA -0.451 61.698 62.100 0.082 0.000 0.979 60 T CB 1.181 70.098 68.868 0.082 0.000 0.943 60 T HN 0.262 nan 8.240 nan 0.000 0.444 61 L N 3.702 124.988 121.223 0.104 0.000 2.330 61 L HA 0.733 5.075 4.340 0.003 0.000 0.271 61 L C 0.081 177.049 176.870 0.164 0.000 1.013 61 L CA -1.095 53.792 54.840 0.079 0.000 0.816 61 L CB 1.613 43.639 42.059 -0.054 0.000 1.287 61 L HN 0.885 nan 8.230 nan 0.000 0.435 62 H N -0.648 118.423 119.070 0.001 0.000 2.960 62 H HA 0.568 5.125 4.556 0.002 0.000 0.338 62 H C -1.562 173.743 175.328 -0.039 0.000 1.261 62 H CA -0.937 55.120 56.048 0.015 0.000 1.136 62 H CB 1.313 31.128 29.762 0.089 0.000 1.875 62 H HN 0.364 nan 8.280 nan 0.000 0.550 63 Q N 0.444 120.206 119.800 -0.062 0.000 2.418 63 Q HA -0.150 4.192 4.340 0.003 0.000 0.290 63 Q C 1.015 176.929 176.000 -0.144 0.000 1.266 63 Q CA 0.695 56.421 55.803 -0.129 0.000 0.732 63 Q CB -1.108 27.474 28.738 -0.260 0.000 0.850 63 Q HN 1.110 nan 8.270 nan 0.000 0.314 64 S N 1.590 117.223 115.700 -0.113 0.000 2.374 64 S HA -0.185 4.287 4.470 0.003 0.000 0.227 64 S C 1.664 176.141 174.600 -0.205 0.000 1.037 64 S CA 1.690 59.791 58.200 -0.164 0.000 1.024 64 S CB -0.078 63.028 63.200 -0.156 0.000 0.861 64 S HN 0.616 nan 8.310 nan 0.000 0.456 65 L N 1.116 122.244 121.223 -0.159 0.000 2.179 65 L HA 0.127 4.468 4.340 0.003 0.000 0.208 65 L C 3.204 179.975 176.870 -0.164 0.000 1.096 65 L CA 0.849 55.612 54.840 -0.129 0.000 0.779 65 L CB -0.917 41.123 42.059 -0.031 0.000 0.922 65 L HN 0.461 nan 8.230 nan 0.000 0.443 66 A N 0.824 123.548 122.820 -0.160 0.000 1.902 66 A HA -0.176 4.146 4.320 0.003 0.000 0.217 66 A C 2.214 179.678 177.584 -0.200 0.000 1.181 66 A CA 1.519 53.456 52.037 -0.167 0.000 0.623 66 A CB -0.596 18.279 19.000 -0.209 0.000 0.818 66 A HN 0.325 nan 8.150 nan 0.000 0.443 67 I N -0.285 120.144 120.570 -0.234 0.000 2.179 67 I HA -0.261 3.910 4.170 0.003 0.000 0.242 67 I C 2.983 178.897 176.117 -0.338 0.000 1.088 67 I CA 1.048 62.210 61.300 -0.230 0.000 1.357 67 I CB -0.397 37.461 38.000 -0.237 0.000 1.051 67 I HN 0.347 nan 8.210 nan 0.000 0.409 68 A N 0.766 123.285 122.820 -0.501 0.000 1.940 68 A HA -0.262 4.060 4.320 0.003 0.000 0.219 68 A C 2.442 179.353 177.584 -1.121 0.000 1.176 68 A CA 1.940 53.483 52.037 -0.822 0.000 0.631 68 A CB -0.676 17.788 19.000 -0.894 0.000 0.814 68 A HN 0.371 nan 8.150 nan 0.000 0.446 69 R N -2.053 117.906 120.500 -0.902 0.000 2.075 69 R HA -0.173 4.169 4.340 0.003 0.000 0.232 69 R C 2.103 178.182 176.300 -0.369 0.000 1.126 69 R CA 1.797 57.517 56.100 -0.632 0.000 0.963 69 R CB -0.525 29.671 30.300 -0.174 0.000 0.858 69 R HN 0.611 nan 8.270 nan 0.000 0.435 70 Y N 1.109 121.194 120.300 -0.358 0.000 2.128 70 Y HA -0.182 4.368 4.550 0.001 0.000 0.284 70 Y C 1.708 177.455 175.900 -0.256 0.000 1.154 70 Y CA 1.755 59.710 58.100 -0.242 0.000 1.149 70 Y CB -0.220 38.127 38.460 -0.187 0.000 0.976 70 Y HN 0.052 nan 8.280 nan 0.000 0.505 71 L N -0.248 120.729 121.223 -0.411 0.000 2.291 71 L HA -0.113 4.228 4.340 0.003 0.000 0.214 71 L C 2.079 178.681 176.870 -0.447 0.000 1.120 71 L CA 1.611 56.163 54.840 -0.479 0.000 0.799 71 L CB -0.649 41.091 42.059 -0.532 0.000 0.925 71 L HN 0.415 nan 8.230 nan 0.000 0.446 72 T N -4.476 109.780 114.554 -0.496 0.000 3.040 72 T HA 0.055 4.407 4.350 0.003 0.000 0.250 72 T C 0.774 175.313 174.700 -0.268 0.000 1.058 72 T CA -0.349 61.509 62.100 -0.404 0.000 0.988 72 T CB 0.136 68.658 68.868 -0.577 0.000 0.993 72 T HN -0.030 nan 8.240 nan 0.000 0.519 73 K N 2.080 122.315 120.400 -0.276 0.000 2.448 73 K HA 0.129 4.450 4.320 0.003 0.000 0.278 73 K C 0.132 176.638 176.600 -0.156 0.000 1.009 73 K CA 0.130 56.306 56.287 -0.184 0.000 0.995 73 K CB 0.098 32.478 32.500 -0.200 0.000 0.917 73 K HN 0.100 nan 8.250 nan 0.000 0.481 74 N N 0.500 119.141 118.700 -0.098 0.000 2.753 74 N HA -0.193 4.548 4.740 0.003 0.000 0.251 74 N C -0.547 174.924 175.510 -0.066 0.000 1.097 74 N CA 1.664 54.670 53.050 -0.073 0.000 0.786 74 N CB -1.823 36.619 38.487 -0.075 0.000 1.137 74 N HN 0.829 nan 8.380 nan 0.000 0.566 75 T N -3.469 111.040 114.554 -0.075 0.000 2.905 75 T HA 0.521 4.872 4.350 0.003 0.000 0.283 75 T C 0.800 175.475 174.700 -0.042 0.000 1.031 75 T CA -0.200 61.870 62.100 -0.050 0.000 1.002 75 T CB 1.758 70.589 68.868 -0.062 0.000 1.200 75 T HN -0.040 nan 8.240 nan 0.000 0.560 76 D N 0.099 120.492 120.400 -0.011 0.000 2.349 76 D HA 0.038 4.680 4.640 0.003 0.000 0.224 76 D C 1.630 177.854 176.300 -0.126 0.000 1.029 76 D CA 0.232 54.213 54.000 -0.032 0.000 0.879 76 D CB -0.424 40.391 40.800 0.024 0.000 0.906 76 D HN 0.485 nan 8.370 nan 0.000 0.528 77 L N -0.090 121.028 121.223 -0.174 0.000 2.509 77 L HA 0.249 4.590 4.340 0.003 0.000 0.222 77 L C 1.319 178.158 176.870 -0.051 0.000 1.123 77 L CA -0.092 54.581 54.840 -0.279 0.000 0.856 77 L CB -0.153 41.654 42.059 -0.421 0.000 0.985 77 L HN 0.003 nan 8.230 nan 0.000 0.456 78 A N 0.110 122.916 122.820 -0.023 0.000 2.332 78 A HA 0.515 4.837 4.320 0.003 0.000 0.258 78 A C 0.709 178.296 177.584 0.006 0.000 1.087 78 A CA 0.118 52.190 52.037 0.058 0.000 0.802 78 A CB 0.072 19.077 19.000 0.007 0.000 1.042 78 A HN 0.202 nan 8.150 nan 0.000 0.489 79 G N -0.333 108.479 108.800 0.019 0.000 2.554 79 G HA2 0.194 4.155 3.960 0.003 0.000 0.238 79 G HA3 0.194 4.155 3.960 0.003 0.000 0.238 79 G C 0.417 175.313 174.900 -0.007 0.000 1.259 79 G CA 0.100 45.197 45.100 -0.005 0.000 0.843 79 G HN 0.857 nan 8.290 nan 0.000 0.582 80 N N -1.005 117.692 118.700 -0.006 0.000 2.309 80 N HA -0.005 4.736 4.740 0.003 0.000 0.182 80 N C 1.073 176.583 175.510 -0.000 0.000 1.018 80 N CA 1.292 54.339 53.050 -0.005 0.000 0.876 80 N CB 0.146 38.632 38.487 -0.000 0.000 0.972 80 N HN 0.664 nan 8.380 nan 0.000 0.434 81 T N -3.148 111.409 114.554 0.005 0.000 2.864 81 T HA 0.299 4.651 4.350 0.003 0.000 0.289 81 T C 0.482 175.177 174.700 -0.010 0.000 1.082 81 T CA -0.850 61.250 62.100 0.000 0.000 1.009 81 T CB 1.847 70.719 68.868 0.007 0.000 1.234 81 T HN -0.126 nan 8.240 nan 0.000 0.526 82 E N -0.294 119.895 120.200 -0.018 0.000 2.110 82 E HA -0.141 4.210 4.350 0.003 0.000 0.193 82 E C 1.756 178.317 176.600 -0.065 0.000 0.988 82 E CA 1.177 57.558 56.400 -0.032 0.000 0.804 82 E CB -0.231 29.452 29.700 -0.029 0.000 0.745 82 E HN 0.547 nan 8.360 nan 0.000 0.458 83 M N 1.208 120.766 119.600 -0.070 0.000 2.099 83 M HA -0.134 4.348 4.480 0.003 0.000 0.262 83 M C 1.647 177.818 176.300 -0.215 0.000 1.067 83 M CA 1.698 56.907 55.300 -0.152 0.000 1.124 83 M CB 0.063 32.618 32.600 -0.074 0.000 1.353 83 M HN -0.053 nan 8.290 nan 0.000 0.410 84 E N -0.612 119.580 120.200 -0.014 0.000 2.153 84 E HA -0.245 4.107 4.350 0.003 0.000 0.194 84 E C 2.067 178.677 176.600 0.018 0.000 0.988 84 E CA 1.378 57.839 56.400 0.101 0.000 0.811 84 E CB -0.197 29.558 29.700 0.091 0.000 0.746 84 E HN 0.678 nan 8.360 nan 0.000 0.466 85 Q N -0.006 119.777 119.800 -0.028 0.000 2.084 85 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 85 Q C 2.419 178.382 176.000 -0.061 0.000 0.978 85 Q CA 1.356 57.146 55.803 -0.023 0.000 0.844 85 Q CB -0.310 28.425 28.738 -0.004 0.000 0.898 85 Q HN 0.331 nan 8.270 nan 0.000 0.426 86 C N 0.551 119.771 119.300 -0.133 0.000 2.429 86 C HA -0.160 4.302 4.460 0.003 0.000 0.277 86 C C 2.484 177.385 174.990 -0.148 0.000 1.262 86 C CA 0.752 59.669 59.018 -0.168 0.000 1.733 86 C CB -0.914 26.681 27.740 -0.241 0.000 2.010 86 C HN 0.534 nan 8.230 nan 0.000 0.483 87 H N -0.029 119.027 119.070 -0.022 0.000 2.353 87 H HA -0.061 4.497 4.556 0.004 0.000 0.300 87 H C 2.422 177.695 175.328 -0.092 0.000 1.090 87 H CA 1.939 57.978 56.048 -0.016 0.000 1.327 87 H CB -0.945 28.850 29.762 0.056 0.000 1.383 87 H HN 0.414 nan 8.280 nan 0.000 0.508 88 V N 1.662 121.566 119.914 -0.017 0.000 2.255 88 V HA -0.256 3.866 4.120 0.003 0.000 0.247 88 V C 2.119 178.013 176.094 -0.332 0.000 1.051 88 V CA 2.168 64.331 62.300 -0.228 0.000 1.018 88 V CB -0.405 31.235 31.823 -0.305 0.000 0.641 88 V HN 0.333 nan 8.190 nan 0.000 0.445 89 D N 0.235 120.506 120.400 -0.214 0.000 2.123 89 D HA -0.151 4.491 4.640 0.003 0.000 0.196 89 D C 2.195 178.411 176.300 -0.140 0.000 0.992 89 D CA 1.734 55.634 54.000 -0.167 0.000 0.833 89 D CB -0.397 40.370 40.800 -0.055 0.000 0.954 89 D HN 0.461 nan 8.370 nan 0.000 0.455 90 A N 0.774 123.535 122.820 -0.099 0.000 1.898 90 A HA -0.133 4.188 4.320 0.003 0.000 0.216 90 A C 2.170 179.682 177.584 -0.119 0.000 1.181 90 A CA 0.817 52.809 52.037 -0.076 0.000 0.620 90 A CB -0.397 18.587 19.000 -0.027 0.000 0.819 90 A HN 0.116 nan 8.150 nan 0.000 0.442 91 I N -0.193 120.272 120.570 -0.175 0.000 2.252 91 I HA -0.139 4.033 4.170 0.003 0.000 0.245 91 I C 2.515 178.566 176.117 -0.110 0.000 1.102 91 I CA 0.996 62.168 61.300 -0.213 0.000 1.385 91 I CB -1.238 36.603 38.000 -0.266 0.000 1.064 91 I HN 0.125 nan 8.210 nan 0.000 0.414 92 V N 1.087 120.900 119.914 -0.167 0.000 2.295 92 V HA -0.271 3.851 4.120 0.003 0.000 0.246 92 V C 2.191 178.292 176.094 0.013 0.000 1.049 92 V CA 1.903 64.128 62.300 -0.124 0.000 1.024 92 V CB -0.608 30.907 31.823 -0.512 0.000 0.648 92 V HN 0.304 nan 8.190 nan 0.000 0.447 93 D N -0.305 120.076 120.400 -0.032 0.000 2.117 93 D HA -0.124 4.518 4.640 0.003 0.000 0.198 93 D C 2.313 178.654 176.300 0.069 0.000 0.982 93 D CA 1.699 55.715 54.000 0.026 0.000 0.828 93 D CB -0.398 40.403 40.800 0.001 0.000 0.967 93 D HN 0.370 nan 8.370 nan 0.000 0.464 94 T N 0.946 115.519 114.554 0.033 0.000 2.720 94 T HA -0.100 4.252 4.350 0.003 0.000 0.268 94 T C 2.183 176.962 174.700 0.130 0.000 1.037 94 T CA 0.658 62.785 62.100 0.045 0.000 1.144 94 T CB -0.261 68.582 68.868 -0.042 0.000 0.864 94 T HN 0.119 nan 8.240 nan 0.000 0.444 95 L N 0.489 121.810 121.223 0.162 0.000 2.027 95 L HA -0.099 4.243 4.340 0.003 0.000 0.206 95 L C 2.556 179.611 176.870 0.308 0.000 1.074 95 L CA 1.474 56.464 54.840 0.251 0.000 0.745 95 L CB -0.482 41.740 42.059 0.271 0.000 0.898 95 L HN 0.202 nan 8.230 nan 0.000 0.433 96 D N -0.250 120.359 120.400 0.349 0.000 2.144 96 D HA -0.201 4.441 4.640 0.003 0.000 0.199 96 D C 1.735 178.179 176.300 0.241 0.000 0.984 96 D CA 1.026 55.225 54.000 0.333 0.000 0.834 96 D CB 0.099 41.071 40.800 0.286 0.000 0.955 96 D HN 0.179 nan 8.370 nan 0.000 0.465 97 D N -0.735 119.786 120.400 0.202 0.000 2.104 97 D HA -0.186 4.456 4.640 0.003 0.000 0.194 97 D C 1.703 178.132 176.300 0.215 0.000 0.994 97 D CA 0.639 54.741 54.000 0.171 0.000 0.830 97 D CB -0.427 40.455 40.800 0.138 0.000 0.959 97 D HN 0.254 nan 8.370 nan 0.000 0.452 98 F N 0.924 120.953 119.950 0.130 0.000 2.113 98 F HA -0.147 4.382 4.527 0.002 0.000 0.297 98 F C 2.189 178.167 175.800 0.297 0.000 1.103 98 F CA 1.100 59.196 58.000 0.159 0.000 1.248 98 F CB -0.175 38.924 39.000 0.164 0.000 0.999 98 F HN -0.169 nan 8.300 nan 0.000 0.475 99 M N -0.450 119.292 119.600 0.236 0.000 2.279 99 M HA -0.142 4.339 4.480 0.003 0.000 0.264 99 M C 2.175 178.715 176.300 0.400 0.000 1.062 99 M CA 1.155 56.618 55.300 0.272 0.000 1.099 99 M CB -1.674 31.063 32.600 0.228 0.000 1.394 99 M HN 0.078 nan 8.290 nan 0.000 0.426 100 S N -0.360 115.496 115.700 0.260 0.000 2.489 100 S HA -0.065 4.406 4.470 0.003 0.000 0.228 100 S C 1.968 176.632 174.600 0.107 0.000 0.995 100 S CA 0.470 58.812 58.200 0.238 0.000 0.934 100 S CB -0.333 62.970 63.200 0.172 0.000 0.771 100 S HN 0.514 nan 8.310 nan 0.000 0.522 101 C N 0.944 120.210 119.300 -0.056 0.000 2.456 101 C HA 0.210 4.671 4.460 0.003 0.000 0.279 101 C C 0.817 175.520 174.990 -0.478 0.000 1.427 101 C CA -0.528 58.327 59.018 -0.270 0.000 1.778 101 C CB -1.482 26.004 27.740 -0.423 0.000 1.842 101 C HN 0.407 nan 8.230 nan 0.000 0.531 102 F N 2.440 122.039 119.950 -0.584 0.000 2.484 102 F HA 0.248 4.776 4.527 0.002 0.000 0.360 102 F C -1.657 173.672 175.800 -0.786 0.000 1.101 102 F CA -1.887 55.490 58.000 -1.038 0.000 1.251 102 F CB 0.237 38.125 39.000 -1.853 0.000 1.132 102 F HN 0.015 nan 8.300 nan 0.000 0.570 103 P HA 0.068 nan 4.420 nan 0.000 0.225 103 P C -0.053 177.280 177.300 0.054 0.000 1.830 103 P CA -0.209 62.838 63.100 -0.088 0.000 1.051 103 P CB -0.351 31.328 31.700 -0.036 0.000 1.929 104 W N 1.944 123.381 121.300 0.229 0.000 2.364 104 W HA -0.089 4.573 4.660 0.003 0.000 0.281 104 W C 2.099 178.670 176.519 0.086 0.000 1.219 104 W CA 0.933 58.394 57.345 0.192 0.000 1.220 104 W CB -0.836 28.712 29.460 0.148 0.000 1.127 104 W HN 0.244 nan 8.180 nan 0.000 0.556 105 A N -0.180 122.803 122.820 0.271 0.000 2.195 105 A HA 0.060 4.382 4.320 0.003 0.000 0.210 105 A C 0.631 178.271 177.584 0.094 0.000 1.165 105 A CA -0.011 52.121 52.037 0.159 0.000 0.806 105 A CB -0.398 18.698 19.000 0.159 0.000 0.847 105 A HN 0.030 nan 8.150 nan 0.000 0.482 106 E N 1.244 121.491 120.200 0.078 0.000 2.606 106 E HA 0.001 4.352 4.350 0.003 0.000 0.248 106 E C 0.531 177.139 176.600 0.013 0.000 1.005 106 E CA 0.681 57.102 56.400 0.035 0.000 0.946 106 E CB 0.245 29.956 29.700 0.018 0.000 0.928 106 E HN 0.381 nan 8.360 nan 0.000 0.494 107 K N 3.373 123.781 120.400 0.013 0.000 2.393 107 K HA 0.075 4.396 4.320 0.003 0.000 0.193 107 K C -0.157 176.438 176.600 -0.008 0.000 1.026 107 K CA 0.281 56.570 56.287 0.003 0.000 1.064 107 K CB 0.329 32.837 32.500 0.013 0.000 0.833 107 K HN 0.284 nan 8.250 nan 0.000 0.521 108 K N 1.428 121.821 120.400 -0.011 0.000 2.300 108 K HA 0.081 4.402 4.320 0.003 0.000 0.264 108 K C 0.356 176.938 176.600 -0.031 0.000 1.083 108 K CA -0.204 56.073 56.287 -0.017 0.000 0.958 108 K CB 1.402 33.895 32.500 -0.012 0.000 1.318 108 K HN -0.143 nan 8.250 nan 0.000 0.448 109 Q N 2.434 122.211 119.800 -0.039 0.000 2.152 109 Q HA -0.257 4.085 4.340 0.003 0.000 0.206 109 Q C 1.506 177.471 176.000 -0.058 0.000 0.985 109 Q CA 2.398 58.164 55.803 -0.061 0.000 0.863 109 Q CB 0.091 28.796 28.738 -0.056 0.000 0.904 109 Q HN 0.713 nan 8.270 nan 0.000 0.422 110 D N -1.328 119.051 120.400 -0.036 0.000 2.097 110 D HA -0.149 4.492 4.640 0.003 0.000 0.195 110 D C 1.771 178.054 176.300 -0.028 0.000 0.989 110 D CA 1.577 55.560 54.000 -0.028 0.000 0.827 110 D CB -0.624 40.164 40.800 -0.018 0.000 0.966 110 D HN 0.258 nan 8.370 nan 0.000 0.456 111 V N 1.164 121.062 119.914 -0.027 0.000 2.343 111 V HA -0.235 3.887 4.120 0.003 0.000 0.247 111 V C 2.788 178.869 176.094 -0.022 0.000 1.051 111 V CA 1.936 64.221 62.300 -0.025 0.000 1.036 111 V CB -0.748 31.061 31.823 -0.022 0.000 0.654 111 V HN 0.245 nan 8.190 nan 0.000 0.451 112 K N 0.032 120.411 120.400 -0.035 0.000 2.002 112 K HA -0.210 4.112 4.320 0.003 0.000 0.209 112 K C 2.178 178.754 176.600 -0.040 0.000 1.048 112 K CA 1.841 58.104 56.287 -0.041 0.000 0.930 112 K CB -0.138 32.282 32.500 -0.132 0.000 0.714 112 K HN 0.563 nan 8.250 nan 0.000 0.438 113 E N 0.294 120.435 120.200 -0.098 0.000 2.058 113 E HA -0.281 4.071 4.350 0.003 0.000 0.194 113 E C 2.141 178.760 176.600 0.032 0.000 0.997 113 E CA 1.531 57.891 56.400 -0.068 0.000 0.801 113 E CB -0.127 29.538 29.700 -0.059 0.000 0.746 113 E HN 0.338 nan 8.360 nan 0.000 0.450 114 Q N 0.708 120.515 119.800 0.012 0.000 2.112 114 Q HA -0.204 4.138 4.340 0.003 0.000 0.206 114 Q C 2.000 178.001 176.000 0.003 0.000 0.987 114 Q CA 1.654 57.463 55.803 0.010 0.000 0.858 114 Q CB -0.180 28.550 28.738 -0.012 0.000 0.905 114 Q HN 0.144 nan 8.270 nan 0.000 0.420 115 M N -0.970 118.628 119.600 -0.002 0.000 2.236 115 M HA 0.018 4.500 4.480 0.003 0.000 0.266 115 M C 1.575 177.809 176.300 -0.110 0.000 1.070 115 M CA 1.098 56.350 55.300 -0.080 0.000 1.137 115 M CB -0.658 31.875 32.600 -0.112 0.000 1.378 115 M HN 0.293 nan 8.290 nan 0.000 0.426 116 F N 0.865 120.698 119.950 -0.195 0.000 2.161 116 F HA -0.231 4.298 4.527 0.003 0.000 0.300 116 F C 2.442 178.233 175.800 -0.016 0.000 1.089 116 F CA 1.575 59.498 58.000 -0.128 0.000 1.282 116 F CB -0.841 38.038 39.000 -0.200 0.000 1.010 116 F HN 0.379 nan 8.300 nan 0.000 0.485 117 N N 0.166 118.967 118.700 0.168 0.000 2.171 117 N HA -0.189 4.553 4.740 0.003 0.000 0.184 117 N C 1.895 177.491 175.510 0.142 0.000 1.021 117 N CA 1.167 54.311 53.050 0.156 0.000 0.854 117 N CB -0.044 38.519 38.487 0.127 0.000 0.994 117 N HN 0.232 nan 8.380 nan 0.000 0.426 118 E N 1.021 121.252 120.200 0.052 0.000 2.023 118 E HA -0.106 4.246 4.350 0.003 0.000 0.196 118 E C 2.248 178.886 176.600 0.063 0.000 1.003 118 E CA 1.205 57.610 56.400 0.009 0.000 0.809 118 E CB -0.350 29.272 29.700 -0.130 0.000 0.755 118 E HN 0.319 nan 8.360 nan 0.000 0.449 119 L N -0.094 121.073 121.223 -0.094 0.000 2.012 119 L HA -0.221 4.121 4.340 0.003 0.000 0.210 119 L C 2.539 179.540 176.870 0.220 0.000 1.073 119 L CA 1.096 55.874 54.840 -0.103 0.000 0.748 119 L CB -0.435 41.150 42.059 -0.790 0.000 0.891 119 L HN 0.216 nan 8.230 nan 0.000 0.431 120 L N -0.816 120.553 121.223 0.243 0.000 2.093 120 L HA -0.159 4.182 4.340 0.003 0.000 0.208 120 L C 2.687 179.715 176.870 0.264 0.000 1.085 120 L CA 1.797 56.843 54.840 0.343 0.000 0.755 120 L CB -0.724 41.537 42.059 0.337 0.000 0.904 120 L HN 0.470 nan 8.230 nan 0.000 0.435 121 T N -4.948 109.755 114.554 0.248 0.000 3.051 121 T HA -0.037 4.314 4.350 0.003 0.000 0.255 121 T C 1.453 176.209 174.700 0.094 0.000 1.085 121 T CA 0.495 62.694 62.100 0.165 0.000 1.109 121 T CB -0.139 68.823 68.868 0.156 0.000 0.921 121 T HN 0.176 nan 8.240 nan 0.000 0.488 122 Y N 1.359 121.734 120.300 0.125 0.000 2.539 122 Y HA 0.410 4.961 4.550 0.003 0.000 0.284 122 Y C 2.205 178.223 175.900 0.196 0.000 1.134 122 Y CA 0.151 58.335 58.100 0.140 0.000 1.251 122 Y CB 0.052 38.547 38.460 0.060 0.000 1.260 122 Y HN 0.194 nan 8.280 nan 0.000 0.528 123 N N -0.152 118.738 118.700 0.316 0.000 2.349 123 N HA 0.028 4.769 4.740 0.003 0.000 0.180 123 N C 1.928 177.489 175.510 0.085 0.000 1.024 123 N CA 0.898 54.076 53.050 0.213 0.000 0.869 123 N CB -0.320 38.339 38.487 0.287 0.000 1.022 123 N HN 0.209 nan 8.380 nan 0.000 0.433 124 A N 1.873 124.753 122.820 0.099 0.000 1.884 124 A HA -0.110 4.212 4.320 0.003 0.000 0.219 124 A C -0.256 177.299 177.584 -0.049 0.000 1.197 124 A CA 1.704 53.696 52.037 -0.076 0.000 0.637 124 A CB -1.666 17.462 19.000 0.213 0.000 0.827 124 A HN 0.179 nan 8.150 nan 0.000 0.450 125 P HA -0.172 nan 4.420 nan 0.000 0.216 125 P C 1.086 178.306 177.300 -0.133 0.000 1.150 125 P CA 1.542 64.614 63.100 -0.047 0.000 0.843 125 P CB -0.296 31.333 31.700 -0.119 0.000 0.787 126 H N -1.521 117.516 119.070 -0.056 0.000 2.395 126 H HA -0.027 4.531 4.556 0.003 0.000 0.299 126 H C 1.932 177.187 175.328 -0.122 0.000 1.070 126 H CA 0.885 56.895 56.048 -0.064 0.000 1.356 126 H CB -0.653 29.082 29.762 -0.044 0.000 1.401 126 H HN 0.076 nan 8.280 nan 0.000 0.524 127 L N 0.752 121.921 121.223 -0.090 0.000 2.093 127 L HA -0.127 4.214 4.340 0.003 0.000 0.208 127 L C 2.158 178.904 176.870 -0.208 0.000 1.085 127 L CA 1.144 55.864 54.840 -0.200 0.000 0.755 127 L CB -0.347 41.456 42.059 -0.426 0.000 0.904 127 L HN 0.062 nan 8.230 nan 0.000 0.435 128 M N -1.120 118.346 119.600 -0.224 0.000 2.175 128 M HA -0.163 4.319 4.480 0.003 0.000 0.264 128 M C 2.294 178.279 176.300 -0.526 0.000 1.063 128 M CA 1.452 56.522 55.300 -0.384 0.000 1.119 128 M CB -1.315 31.036 32.600 -0.416 0.000 1.377 128 M HN 0.366 nan 8.290 nan 0.000 0.415 129 Q N 1.117 120.751 119.800 -0.277 0.000 2.079 129 Q HA -0.148 4.194 4.340 0.003 0.000 0.200 129 Q C 1.449 177.399 176.000 -0.083 0.000 0.974 129 Q CA 1.814 57.567 55.803 -0.083 0.000 0.840 129 Q CB -0.220 28.525 28.738 0.013 0.000 0.898 129 Q HN 0.392 nan 8.270 nan 0.000 0.430 130 D N -0.549 119.798 120.400 -0.087 0.000 2.117 130 D HA -0.142 4.500 4.640 0.003 0.000 0.197 130 D C 1.661 177.914 176.300 -0.077 0.000 0.987 130 D CA 0.803 54.767 54.000 -0.060 0.000 0.829 130 D CB -0.131 40.634 40.800 -0.058 0.000 0.961 130 D HN 0.209 nan 8.370 nan 0.000 0.460 131 L N 1.266 122.381 121.223 -0.179 0.000 2.083 131 L HA -0.126 4.216 4.340 0.003 0.000 0.209 131 L C 1.984 178.738 176.870 -0.193 0.000 1.083 131 L CA 1.467 56.160 54.840 -0.244 0.000 0.752 131 L CB -0.891 40.890 42.059 -0.463 0.000 0.899 131 L HN 0.096 nan 8.230 nan 0.000 0.433 132 D N -1.206 119.070 120.400 -0.206 0.000 2.084 132 D HA -0.190 4.451 4.640 0.003 0.000 0.194 132 D C 1.652 177.926 176.300 -0.044 0.000 0.990 132 D CA 1.960 55.895 54.000 -0.108 0.000 0.826 132 D CB 0.382 41.189 40.800 0.011 0.000 0.971 132 D HN 0.291 nan 8.370 nan 0.000 0.453 133 T N -0.404 114.137 114.554 -0.021 0.000 2.746 133 T HA -0.184 4.168 4.350 0.003 0.000 0.267 133 T C 1.719 176.406 174.700 -0.022 0.000 1.039 133 T CA 1.153 63.244 62.100 -0.015 0.000 1.142 133 T CB -0.675 68.192 68.868 -0.002 0.000 0.866 133 T HN 0.290 nan 8.240 nan 0.000 0.444 134 Y N 1.585 121.817 120.300 -0.113 0.000 2.128 134 Y HA -0.147 4.404 4.550 0.002 0.000 0.284 134 Y C 2.141 177.966 175.900 -0.125 0.000 1.154 134 Y CA 1.036 59.064 58.100 -0.120 0.000 1.149 134 Y CB -0.445 37.933 38.460 -0.137 0.000 0.976 134 Y HN 0.101 nan 8.280 nan 0.000 0.505 135 L N 0.224 121.433 121.223 -0.023 0.000 2.093 135 L HA 0.111 4.452 4.340 0.003 0.000 0.208 135 L C 1.765 178.545 176.870 -0.150 0.000 1.085 135 L CA 1.696 56.479 54.840 -0.094 0.000 0.755 135 L CB -1.248 40.763 42.059 -0.080 0.000 0.904 135 L HN 0.575 nan 8.230 nan 0.000 0.435 136 G N -0.859 107.868 108.800 -0.121 0.000 2.583 136 G HA2 -0.353 3.609 3.960 0.003 0.000 0.292 136 G HA3 -0.353 3.609 3.960 0.003 0.000 0.292 136 G C 0.763 175.610 174.900 -0.088 0.000 1.203 136 G CA 0.122 45.158 45.100 -0.107 0.000 0.987 136 G HN 0.952 nan 8.290 nan 0.000 0.554 137 G N 0.189 108.937 108.800 -0.088 0.000 3.502 137 G HA2 0.480 4.442 3.960 0.003 0.000 0.267 137 G HA3 0.480 4.442 3.960 0.003 0.000 0.267 137 G C 0.741 175.587 174.900 -0.090 0.000 1.090 137 G CA 0.447 45.500 45.100 -0.078 0.000 0.795 137 G HN 0.637 nan 8.290 nan 0.000 0.535 138 R N -0.042 120.397 120.500 -0.102 0.000 2.637 138 R HA 0.217 4.559 4.340 0.003 0.000 0.269 138 R C 0.983 177.197 176.300 -0.143 0.000 1.089 138 R CA -0.291 55.748 56.100 -0.101 0.000 1.177 138 R CB 1.139 31.387 30.300 -0.087 0.000 1.091 138 R HN 0.240 nan 8.270 nan 0.000 0.540 139 E N 0.893 120.979 120.200 -0.190 0.000 2.046 139 E HA -0.085 4.267 4.350 0.003 0.000 0.190 139 E C -0.377 175.844 176.600 -0.632 0.000 0.982 139 E CA 0.982 57.108 56.400 -0.455 0.000 0.800 139 E CB 0.264 29.644 29.700 -0.533 0.000 0.756 139 E HN 0.369 nan 8.360 nan 0.000 0.449 140 W N -0.967 120.339 121.300 0.011 0.000 2.820 140 W HA 0.357 5.019 4.660 0.003 0.000 0.350 140 W C 0.809 177.330 176.519 0.004 0.000 1.116 140 W CA -0.873 56.486 57.345 0.024 0.000 1.146 140 W CB 0.521 30.000 29.460 0.031 0.000 1.433 140 W HN -0.159 nan 8.180 nan 0.000 0.561 141 L N 0.995 122.394 121.223 0.293 0.000 2.046 141 L HA -0.044 4.298 4.340 0.003 0.000 0.208 141 L C 0.271 177.263 176.870 0.202 0.000 1.077 141 L CA 1.404 56.370 54.840 0.209 0.000 0.747 141 L CB -0.388 41.769 42.059 0.163 0.000 0.896 141 L HN 0.255 nan 8.230 nan 0.000 0.432 142 I N -1.074 119.594 120.570 0.163 0.000 2.498 142 I HA 0.552 4.724 4.170 0.003 0.000 0.290 142 I C 0.570 176.739 176.117 0.087 0.000 1.032 142 I CA -0.171 61.191 61.300 0.104 0.000 1.073 142 I CB 1.422 39.473 38.000 0.085 0.000 1.251 142 I HN 0.172 nan 8.210 nan 0.000 0.426 143 G N 5.106 113.946 108.800 0.066 0.000 2.601 143 G HA2 -0.295 3.667 3.960 0.003 0.000 0.252 143 G HA3 -0.295 3.667 3.960 0.003 0.000 0.252 143 G C 0.267 175.235 174.900 0.113 0.000 1.294 143 G CA 0.389 45.527 45.100 0.063 0.000 0.912 143 G HN 0.981 nan 8.290 nan 0.000 0.574 144 N N 0.038 118.800 118.700 0.105 0.000 2.230 144 N HA 0.324 5.065 4.740 0.003 0.000 0.202 144 N C 0.561 176.215 175.510 0.239 0.000 1.119 144 N CA 1.074 54.231 53.050 0.180 0.000 0.851 144 N CB 0.196 38.753 38.487 0.117 0.000 0.990 144 N HN 1.502 nan 8.380 nan 0.000 0.497 145 S N -1.889 113.827 115.700 0.026 0.000 2.638 145 S HA 0.460 4.931 4.470 0.003 0.000 0.274 145 S C -0.726 173.337 174.600 -0.894 0.000 1.157 145 S CA -0.906 57.066 58.200 -0.380 0.000 0.826 145 S CB 1.500 64.580 63.200 -0.201 0.000 1.139 145 S HN -0.067 nan 8.310 nan 0.000 0.474 146 V N 2.404 121.465 119.914 -1.422 0.000 2.740 146 V HA 0.537 4.658 4.120 0.003 0.000 0.303 146 V C 0.329 176.043 176.094 -0.633 0.000 1.054 146 V CA 1.129 62.679 62.300 -1.249 0.000 1.106 146 V CB 0.646 31.683 31.823 -1.311 0.000 0.957 146 V HN 1.306 nan 8.190 nan 0.000 0.486 147 T N 4.142 118.428 114.554 -0.447 0.000 2.888 147 T HA 0.396 4.747 4.350 0.003 0.000 0.288 147 T C 0.695 175.169 174.700 -0.377 0.000 1.063 147 T CA -0.223 61.670 62.100 -0.345 0.000 1.010 147 T CB 1.387 70.122 68.868 -0.221 0.000 1.214 147 T HN 0.868 nan 8.240 nan 0.000 0.533 148 W N 0.146 121.169 121.300 -0.461 0.000 2.825 148 W HA 0.272 4.934 4.660 0.002 0.000 0.243 148 W C 1.368 177.869 176.519 -0.031 0.000 1.293 148 W CA 0.352 57.476 57.345 -0.368 0.000 1.403 148 W CB -1.640 27.630 29.460 -0.317 0.000 1.134 148 W HN 0.798 nan 8.180 nan 0.000 0.666 149 A N 1.652 124.261 122.820 -0.352 0.000 1.929 149 A HA -0.178 4.143 4.320 0.003 0.000 0.216 149 A C 1.865 179.537 177.584 0.146 0.000 1.176 149 A CA 1.799 53.715 52.037 -0.203 0.000 0.628 149 A CB -0.741 18.096 19.000 -0.272 0.000 0.816 149 A HN 0.109 nan 8.150 nan 0.000 0.444 150 D N -0.588 119.929 120.400 0.195 0.000 2.097 150 D HA -0.125 4.517 4.640 0.003 0.000 0.195 150 D C 1.640 178.274 176.300 0.556 0.000 0.989 150 D CA 1.044 55.293 54.000 0.415 0.000 0.827 150 D CB -0.409 40.655 40.800 0.441 0.000 0.966 150 D HN 0.359 nan 8.370 nan 0.000 0.456 151 F N 0.672 120.761 119.950 0.232 0.000 2.065 151 F HA -0.230 4.299 4.527 0.003 0.000 0.298 151 F C 2.432 178.351 175.800 0.200 0.000 1.112 151 F CA 0.650 58.809 58.000 0.265 0.000 1.212 151 F CB -1.239 37.922 39.000 0.268 0.000 0.975 151 F HN 0.016 nan 8.300 nan 0.000 0.476 152 Y N -0.492 119.965 120.300 0.263 0.000 2.224 152 Y HA -0.259 4.293 4.550 0.004 0.000 0.289 152 Y C 2.482 178.458 175.900 0.127 0.000 1.146 152 Y CA 1.375 59.545 58.100 0.116 0.000 1.182 152 Y CB -0.840 37.670 38.460 0.083 0.000 0.983 152 Y HN 0.297 nan 8.280 nan 0.000 0.524 153 W N 1.134 122.491 121.300 0.095 0.000 2.335 153 W HA -0.240 4.421 4.660 0.002 0.000 0.311 153 W C 2.046 178.570 176.519 0.009 0.000 1.213 153 W CA 2.072 59.431 57.345 0.023 0.000 1.274 153 W CB -0.374 29.129 29.460 0.071 0.000 1.148 153 W HN 0.135 nan 8.180 nan 0.000 0.498 154 E N 1.157 121.221 120.200 -0.226 0.000 2.077 154 E HA -0.235 4.117 4.350 0.003 0.000 0.193 154 E C 2.164 178.563 176.600 -0.335 0.000 0.989 154 E CA 1.869 58.065 56.400 -0.339 0.000 0.800 154 E CB -0.708 29.006 29.700 0.023 0.000 0.746 154 E HN 0.442 nan 8.360 nan 0.000 0.452 155 I N 0.302 120.699 120.570 -0.287 0.000 2.179 155 I HA -0.354 3.818 4.170 0.003 0.000 0.242 155 I C 2.741 178.636 176.117 -0.369 0.000 1.088 155 I CA 1.088 62.179 61.300 -0.348 0.000 1.357 155 I CB -0.290 37.450 38.000 -0.432 0.000 1.051 155 I HN 0.216 nan 8.210 nan 0.000 0.409 156 C N 0.343 119.364 119.300 -0.465 0.000 2.446 156 C HA -0.118 4.344 4.460 0.003 0.000 0.277 156 C C 3.281 178.071 174.990 -0.332 0.000 1.275 156 C CA 1.255 60.042 59.018 -0.384 0.000 1.727 156 C CB -1.104 26.425 27.740 -0.351 0.000 2.010 156 C HN 0.639 nan 8.230 nan 0.000 0.486 157 S N 0.477 115.822 115.700 -0.593 0.000 2.402 157 S HA -0.171 4.300 4.470 0.003 0.000 0.229 157 S C 1.551 175.952 174.600 -0.332 0.000 1.021 157 S CA 2.048 59.880 58.200 -0.613 0.000 0.974 157 S CB -1.039 61.384 63.200 -1.294 0.000 0.800 157 S HN 0.614 nan 8.310 nan 0.000 0.484 158 T N 2.400 116.773 114.554 -0.301 0.000 2.684 158 T HA -0.109 4.242 4.350 0.003 0.000 0.267 158 T C 1.989 176.614 174.700 -0.125 0.000 1.036 158 T CA 2.124 64.119 62.100 -0.176 0.000 1.148 158 T CB -1.024 67.765 68.868 -0.133 0.000 0.863 158 T HN 0.581 nan 8.240 nan 0.000 0.436 159 T N 2.212 116.701 114.554 -0.110 0.000 2.777 159 T HA 0.086 4.438 4.350 0.003 0.000 0.266 159 T C 2.009 176.749 174.700 0.065 0.000 1.040 159 T CA 0.775 62.862 62.100 -0.021 0.000 1.141 159 T CB -0.424 68.449 68.868 0.009 0.000 0.868 159 T HN 0.239 nan 8.240 nan 0.000 0.444 160 L N 0.540 121.789 121.223 0.044 0.000 2.079 160 L HA -0.045 4.296 4.340 0.003 0.000 0.210 160 L C 2.333 179.275 176.870 0.121 0.000 1.081 160 L CA 1.077 55.993 54.840 0.128 0.000 0.752 160 L CB -0.588 41.542 42.059 0.118 0.000 0.896 160 L HN 0.262 nan 8.230 nan 0.000 0.433 161 L N -1.085 120.145 121.223 0.012 0.000 2.362 161 L HA -0.142 4.199 4.340 0.003 0.000 0.219 161 L C 2.356 179.196 176.870 -0.050 0.000 1.134 161 L CA 0.267 55.105 54.840 -0.003 0.000 0.807 161 L CB -0.299 41.738 42.059 -0.036 0.000 0.927 161 L HN 0.079 nan 8.230 nan 0.000 0.447 162 V N -0.671 119.151 119.914 -0.154 0.000 2.358 162 V HA -0.259 3.863 4.120 0.003 0.000 0.246 162 V C 1.936 177.805 176.094 -0.376 0.000 1.047 162 V CA 1.938 64.021 62.300 -0.362 0.000 1.035 162 V CB -0.506 30.921 31.823 -0.661 0.000 0.658 162 V HN 0.313 nan 8.190 nan 0.000 0.452 163 F N -0.289 119.716 119.950 0.093 0.000 2.698 163 F HA 0.247 4.776 4.527 0.002 0.000 0.295 163 F C 1.359 177.232 175.800 0.122 0.000 1.124 163 F CA 0.493 58.569 58.000 0.126 0.000 1.426 163 F CB 0.330 39.461 39.000 0.219 0.000 1.120 163 F HN -0.012 nan 8.300 nan 0.000 0.583 164 K N 0.726 121.270 120.400 0.241 0.000 2.814 164 K HA 0.249 4.570 4.320 0.003 0.000 0.205 164 K C -2.494 174.175 176.600 0.115 0.000 1.093 164 K CA -1.526 54.871 56.287 0.184 0.000 1.035 164 K CB 1.028 33.660 32.500 0.220 0.000 1.220 164 K HN -0.204 nan 8.250 nan 0.000 0.576 165 P HA -0.184 nan 4.420 nan 0.000 0.219 165 P C 0.311 177.645 177.300 0.056 0.000 1.146 165 P CA 1.172 64.300 63.100 0.045 0.000 0.808 165 P CB 0.146 31.863 31.700 0.028 0.000 0.779 166 D N -1.110 119.331 120.400 0.068 0.000 2.325 166 D HA -0.016 4.626 4.640 0.003 0.000 0.225 166 D C 1.648 178.003 176.300 0.091 0.000 1.096 166 D CA -0.200 53.839 54.000 0.066 0.000 0.844 166 D CB -0.561 40.269 40.800 0.051 0.000 0.925 166 D HN 0.069 nan 8.370 nan 0.000 0.513 167 L N 0.296 121.587 121.223 0.112 0.000 2.051 167 L HA -0.143 4.199 4.340 0.003 0.000 0.214 167 L C 1.625 178.614 176.870 0.199 0.000 1.076 167 L CA 1.719 56.647 54.840 0.147 0.000 0.758 167 L CB -0.203 41.945 42.059 0.148 0.000 0.890 167 L HN 0.111 nan 8.230 nan 0.000 0.433 168 L N -0.947 120.389 121.223 0.188 0.000 2.928 168 L HA 0.142 4.483 4.340 0.003 0.000 0.246 168 L C 1.134 178.102 176.870 0.163 0.000 1.239 168 L CA -0.398 54.592 54.840 0.250 0.000 1.035 168 L CB -0.344 41.858 42.059 0.238 0.000 1.360 168 L HN 0.106 nan 8.230 nan 0.000 0.529 169 D N 1.404 121.861 120.400 0.095 0.000 2.104 169 D HA -0.148 4.494 4.640 0.003 0.000 0.194 169 D C 1.406 177.674 176.300 -0.053 0.000 0.994 169 D CA 1.344 55.356 54.000 0.021 0.000 0.830 169 D CB 0.022 40.828 40.800 0.010 0.000 0.959 169 D HN 0.415 nan 8.370 nan 0.000 0.452 170 N N 0.264 118.859 118.700 -0.175 0.000 2.327 170 N HA -0.064 4.678 4.740 0.003 0.000 0.231 170 N C -0.383 174.764 175.510 -0.605 0.000 1.130 170 N CA 0.123 52.961 53.050 -0.354 0.000 0.845 170 N CB -0.017 38.260 38.487 -0.349 0.000 1.073 170 N HN 0.315 nan 8.380 nan 0.000 0.496 171 H N 0.286 119.364 119.070 0.014 0.000 2.616 171 H HA 0.213 4.771 4.556 0.003 0.000 0.229 171 H C -1.740 173.608 175.328 0.033 0.000 1.418 171 H CA -0.997 55.061 56.048 0.017 0.000 1.248 171 H CB 1.301 31.080 29.762 0.028 0.000 1.822 171 H HN 0.142 nan 8.280 nan 0.000 0.522 172 P HA -0.139 nan 4.420 nan 0.000 0.219 172 P C 1.492 178.832 177.300 0.068 0.000 1.146 172 P CA 0.879 64.018 63.100 0.066 0.000 0.808 172 P CB 0.410 32.125 31.700 0.024 0.000 0.779 173 R N -0.472 120.063 120.500 0.058 0.000 2.120 173 R HA 0.003 4.345 4.340 0.003 0.000 0.234 173 R C 2.515 178.839 176.300 0.040 0.000 1.123 173 R CA 0.975 57.090 56.100 0.025 0.000 0.975 173 R CB -0.745 29.554 30.300 -0.001 0.000 0.866 173 R HN 0.240 nan 8.270 nan 0.000 0.446 174 L N -0.246 121.030 121.223 0.088 0.000 2.240 174 L HA -0.066 4.275 4.340 0.003 0.000 0.211 174 L C 2.017 179.098 176.870 0.351 0.000 1.106 174 L CA 0.450 55.385 54.840 0.157 0.000 0.793 174 L CB -0.070 42.065 42.059 0.126 0.000 0.927 174 L HN 0.033 nan 8.230 nan 0.000 0.446 175 V N -0.770 119.284 119.914 0.234 0.000 2.453 175 V HA -0.210 3.912 4.120 0.003 0.000 0.247 175 V C 2.503 178.685 176.094 0.147 0.000 1.048 175 V CA 2.084 64.497 62.300 0.189 0.000 1.049 175 V CB -0.577 31.321 31.823 0.125 0.000 0.672 175 V HN 0.430 nan 8.190 nan 0.000 0.457 176 T N 0.713 115.329 114.554 0.103 0.000 2.746 176 T HA -0.178 4.173 4.350 0.003 0.000 0.267 176 T C 1.917 176.659 174.700 0.070 0.000 1.039 176 T CA 1.690 63.823 62.100 0.055 0.000 1.142 176 T CB -0.338 68.532 68.868 0.003 0.000 0.866 176 T HN 0.277 nan 8.240 nan 0.000 0.444 177 L N 1.240 122.533 121.223 0.116 0.000 2.042 177 L HA -0.041 4.300 4.340 0.003 0.000 0.210 177 L C 2.467 179.517 176.870 0.300 0.000 1.076 177 L CA 1.699 56.645 54.840 0.177 0.000 0.749 177 L CB -0.459 41.733 42.059 0.223 0.000 0.893 177 L HN 0.084 nan 8.230 nan 0.000 0.432 178 R N -0.683 120.011 120.500 0.324 0.000 2.070 178 R HA -0.142 4.200 4.340 0.003 0.000 0.233 178 R C 2.282 178.673 176.300 0.152 0.000 1.137 178 R CA 1.466 57.693 56.100 0.211 0.000 0.945 178 R CB -0.317 30.051 30.300 0.114 0.000 0.845 178 R HN 0.261 nan 8.270 nan 0.000 0.430 179 K N 0.962 121.435 120.400 0.122 0.000 2.103 179 K HA -0.154 4.167 4.320 0.003 0.000 0.207 179 K C 1.948 178.617 176.600 0.115 0.000 1.048 179 K CA 1.376 57.718 56.287 0.092 0.000 0.930 179 K CB -0.091 32.447 32.500 0.064 0.000 0.716 179 K HN 0.209 nan 8.250 nan 0.000 0.444 180 K N 0.445 120.924 120.400 0.132 0.000 2.057 180 K HA -0.086 4.236 4.320 0.003 0.000 0.207 180 K C 2.163 178.958 176.600 0.324 0.000 1.049 180 K CA 1.050 57.444 56.287 0.178 0.000 0.931 180 K CB -0.122 32.396 32.500 0.031 0.000 0.714 180 K HN -0.110 nan 8.250 nan 0.000 0.440 181 V N 1.694 121.823 119.914 0.357 0.000 2.295 181 V HA -0.257 3.865 4.120 0.003 0.000 0.246 181 V C 2.065 178.258 176.094 0.164 0.000 1.049 181 V CA 1.711 64.215 62.300 0.341 0.000 1.024 181 V CB -0.463 31.570 31.823 0.351 0.000 0.648 181 V HN 0.350 nan 8.190 nan 0.000 0.447 182 Q N -0.360 119.514 119.800 0.123 0.000 2.364 182 Q HA -0.066 4.276 4.340 0.003 0.000 0.207 182 Q C 2.184 178.218 176.000 0.056 0.000 0.970 182 Q CA 1.333 57.168 55.803 0.053 0.000 0.888 182 Q CB -0.265 28.502 28.738 0.049 0.000 0.951 182 Q HN 0.696 nan 8.270 nan 0.000 0.469 183 A N 0.612 123.494 122.820 0.104 0.000 2.030 183 A HA 0.068 4.389 4.320 0.003 0.000 0.215 183 A C 0.949 178.606 177.584 0.122 0.000 1.164 183 A CA -0.167 51.932 52.037 0.103 0.000 0.697 183 A CB -0.049 19.020 19.000 0.114 0.000 0.827 183 A HN 0.231 nan 8.150 nan 0.000 0.457 184 I N 1.135 121.806 120.570 0.169 0.000 2.828 184 I HA -0.053 4.118 4.170 0.003 0.000 0.292 184 I C -1.442 174.750 176.117 0.125 0.000 1.206 184 I CA -0.951 60.468 61.300 0.199 0.000 1.420 184 I CB 0.630 38.812 38.000 0.304 0.000 1.368 184 I HN 0.116 nan 8.210 nan 0.000 0.556 185 P HA -0.278 nan 4.420 nan 0.000 0.215 185 P C 1.415 178.747 177.300 0.054 0.000 1.163 185 P CA 1.826 64.963 63.100 0.062 0.000 0.894 185 P CB 0.185 31.913 31.700 0.046 0.000 0.791 186 A N -1.010 121.845 122.820 0.058 0.000 1.933 186 A HA -0.159 4.163 4.320 0.003 0.000 0.218 186 A C 2.307 179.932 177.584 0.068 0.000 1.175 186 A CA 1.858 53.932 52.037 0.062 0.000 0.628 186 A CB -1.635 17.385 19.000 0.033 0.000 0.814 186 A HN 0.060 nan 8.150 nan 0.000 0.444 187 V N -0.410 119.517 119.914 0.022 0.000 2.346 187 V HA -0.150 3.972 4.120 0.003 0.000 0.244 187 V C 3.038 179.082 176.094 -0.084 0.000 1.037 187 V CA 1.603 63.809 62.300 -0.157 0.000 1.029 187 V CB -1.235 30.392 31.823 -0.328 0.000 0.663 187 V HN 0.598 nan 8.190 nan 0.000 0.454 188 A N 0.831 123.637 122.820 -0.023 0.000 1.892 188 A HA -0.332 3.990 4.320 0.003 0.000 0.218 188 A C 2.018 179.595 177.584 -0.011 0.000 1.188 188 A CA 2.673 54.702 52.037 -0.014 0.000 0.631 188 A CB -0.976 18.032 19.000 0.013 0.000 0.822 188 A HN 0.711 nan 8.150 nan 0.000 0.447 189 N N -1.494 117.223 118.700 0.027 0.000 2.142 189 N HA -0.172 4.569 4.740 0.003 0.000 0.186 189 N C 1.693 177.245 175.510 0.069 0.000 1.023 189 N CA 1.260 54.335 53.050 0.043 0.000 0.852 189 N CB -0.252 38.276 38.487 0.068 0.000 0.998 189 N HN 0.796 nan 8.380 nan 0.000 0.424 190 W N 2.176 123.435 121.300 -0.069 0.000 2.358 190 W HA -0.085 4.577 4.660 0.004 0.000 0.303 190 W C 1.468 177.951 176.519 -0.060 0.000 1.208 190 W CA 0.916 58.225 57.345 -0.060 0.000 1.274 190 W CB -0.218 29.183 29.460 -0.099 0.000 1.138 190 W HN 0.029 nan 8.180 nan 0.000 0.515 191 I N 1.143 121.572 120.570 -0.235 0.000 2.335 191 I HA -0.344 3.828 4.170 0.003 0.000 0.251 191 I C 2.325 178.278 176.117 -0.274 0.000 1.129 191 I CA 1.508 62.643 61.300 -0.275 0.000 1.402 191 I CB -0.371 37.552 38.000 -0.128 0.000 1.069 191 I HN -0.041 nan 8.210 nan 0.000 0.424 192 K N -0.004 120.272 120.400 -0.206 0.000 2.137 192 K HA -0.074 4.247 4.320 0.003 0.000 0.202 192 K C 2.262 178.738 176.600 -0.207 0.000 1.052 192 K CA 0.553 56.742 56.287 -0.162 0.000 0.961 192 K CB -0.002 32.446 32.500 -0.088 0.000 0.741 192 K HN 0.159 nan 8.250 nan 0.000 0.452 193 R N 1.934 122.279 120.500 -0.258 0.000 2.093 193 R HA -0.030 4.311 4.340 0.003 0.000 0.224 193 R C 0.550 176.587 176.300 -0.438 0.000 1.101 193 R CA 0.354 56.303 56.100 -0.250 0.000 0.979 193 R CB 0.111 30.360 30.300 -0.086 0.000 0.877 193 R HN 0.069 nan 8.270 nan 0.000 0.441 194 R N 1.922 121.889 120.500 -0.888 0.000 2.679 194 R HA 0.132 4.474 4.340 0.003 0.000 0.268 194 R C -2.361 173.703 176.300 -0.393 0.000 1.044 194 R CA -1.358 54.177 56.100 -0.943 0.000 1.105 194 R CB -0.438 29.061 30.300 -1.335 0.000 0.989 194 R HN -0.067 nan 8.270 nan 0.000 0.447 195 P HA -0.100 nan 4.420 nan 0.000 0.264 195 P C -1.031 176.209 177.300 -0.100 0.000 1.183 195 P CA 0.170 63.208 63.100 -0.103 0.000 0.763 195 P CB 0.518 32.203 31.700 -0.026 0.000 0.807 196 Q N 2.356 122.106 119.800 -0.083 0.000 2.344 196 Q HA 0.252 4.594 4.340 0.003 0.000 0.253 196 Q C -0.284 175.690 176.000 -0.043 0.000 1.050 196 Q CA -0.116 55.645 55.803 -0.071 0.000 0.912 196 Q CB 0.129 28.826 28.738 -0.068 0.000 1.258 196 Q HN 0.542 nan 8.270 nan 0.000 0.443 197 T N -0.231 114.304 114.554 -0.032 0.000 2.930 197 T HA 0.316 4.668 4.350 0.003 0.000 0.290 197 T C 0.663 175.347 174.700 -0.026 0.000 1.052 197 T CA -0.926 61.164 62.100 -0.018 0.000 1.017 197 T CB 1.764 70.637 68.868 0.008 0.000 1.137 197 T HN 0.583 nan 8.240 nan 0.000 0.511 198 K N 0.054 120.438 120.400 -0.025 0.000 2.001 198 K HA 0.141 4.463 4.320 0.003 0.000 0.208 198 K C 0.481 177.062 176.600 -0.033 0.000 1.048 198 K CA 0.864 57.127 56.287 -0.040 0.000 0.932 198 K CB -0.161 32.323 32.500 -0.027 0.000 0.715 198 K HN 0.595 nan 8.250 nan 0.000 0.437 199 L N 0.000 121.224 121.223 0.002 0.000 2.949 199 L HA 0.000 4.342 4.340 0.003 0.000 0.249 199 L CA 0.000 54.844 54.840 0.007 0.000 0.813 199 L CB 0.000 42.078 42.059 0.032 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502