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 2aj7_1_A DATA FIRST_RESID -8 DATA SEQUENCE DKIHHHHHHX KVIETKYSGK LEVAEDRLIA FDQGIPAFED EKEFVLLPFA DATA SEQUENCE AGTPYYTLQS TKTVDLAFII VNPFSFFPEY RVKLPEATIA QLNITNENDV DATA SEQUENCE AIFSLLTVKE PFSETTVNLQ APIVINANKQ XGKQLVLGDT AYNRKQPLFQ DATA SEQUENCE KELVLAK 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 -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.360 176.300 0.100 0.000 2.045 -8 D CA 0.000 54.062 54.000 0.103 0.000 0.868 -8 D CB 0.000 40.843 40.800 0.072 0.000 0.688 -7 K N -0.097 120.317 120.400 0.023 0.000 2.404 -7 K HA 0.404 4.724 4.320 0.000 0.000 0.194 -7 K C -0.157 176.327 176.600 -0.193 0.000 1.023 -7 K CA 0.188 56.439 56.287 -0.061 0.000 1.094 -7 K CB 0.709 33.184 32.500 -0.042 0.000 0.841 -7 K HN 0.489 nan 8.250 nan 0.000 0.523 -6 I N 1.936 122.440 120.570 -0.110 0.000 2.382 -6 I HA 0.156 4.327 4.170 0.000 0.000 0.286 -6 I C -0.406 175.751 176.117 0.067 0.000 1.002 -6 I CA -0.910 60.325 61.300 -0.108 0.000 1.135 -6 I CB 1.073 39.051 38.000 -0.037 0.000 1.288 -6 I HN 0.038 nan 8.210 nan 0.000 0.448 -5 H N 4.886 124.015 119.070 0.098 0.000 2.483 -5 H HA 0.695 5.251 4.556 0.000 0.000 0.338 -5 H C -0.622 174.783 175.328 0.128 0.000 1.152 -5 H CA -0.665 55.433 56.048 0.083 0.000 1.264 -5 H CB 1.321 31.085 29.762 0.003 0.000 1.510 -5 H HN 0.733 nan 8.280 nan 0.000 0.530 -4 H N -2.260 116.842 119.070 0.055 0.000 2.950 -4 H HA 0.323 4.880 4.556 0.000 0.000 0.307 -4 H C -1.194 174.049 175.328 -0.142 0.000 1.403 -4 H CA -0.767 55.257 56.048 -0.040 0.000 1.145 -4 H CB 1.085 30.816 29.762 -0.051 0.000 1.844 -4 H HN 0.551 nan 8.280 nan 0.000 0.515 -3 H N 0.103 119.310 119.070 0.228 0.000 2.528 -3 H HA 0.115 4.671 4.556 0.000 0.000 0.256 -3 H C -0.323 175.256 175.328 0.418 0.000 1.204 -3 H CA 0.063 56.270 56.048 0.265 0.000 0.955 -3 H CB 0.114 29.985 29.762 0.182 0.000 1.817 -3 H HN 0.780 nan 8.280 nan 0.000 0.579 -2 H N -0.424 118.858 119.070 0.353 0.000 2.592 -2 H HA 0.103 4.659 4.556 0.000 0.000 0.279 -2 H C 1.515 176.890 175.328 0.079 0.000 1.089 -2 H CA 0.053 56.248 56.048 0.245 0.000 1.150 -2 H CB 0.304 30.143 29.762 0.129 0.000 1.575 -2 H HN 0.371 nan 8.280 nan 0.000 0.547 -1 H N -0.361 118.883 119.070 0.290 0.000 2.489 -1 H HA -0.083 4.473 4.556 0.000 0.000 0.293 -1 H C 0.800 176.174 175.328 0.077 0.000 1.066 -1 H CA 1.089 57.234 56.048 0.162 0.000 1.305 -1 H CB -0.072 29.739 29.762 0.082 0.000 1.386 -1 H HN 0.615 nan 8.280 nan 0.000 0.551 3 V N 3.535 123.444 119.914 -0.009 0.000 2.406 3 V HA 0.530 4.650 4.120 0.000 0.000 0.272 3 V C 0.434 176.523 176.094 -0.009 0.000 1.043 3 V CA -0.696 61.601 62.300 -0.005 0.000 0.915 3 V CB 0.569 32.391 31.823 -0.001 0.000 0.988 3 V HN 0.691 nan 8.190 nan 0.000 0.466 4 I N 0.954 121.518 120.570 -0.009 0.000 2.608 4 I HA 0.684 4.854 4.170 0.000 0.000 0.295 4 I C -0.336 175.768 176.117 -0.020 0.000 1.049 4 I CA -0.774 60.515 61.300 -0.018 0.000 1.063 4 I CB 2.230 40.218 38.000 -0.019 0.000 1.248 4 I HN 0.314 nan 8.210 nan 0.000 0.424 5 E N 4.408 124.589 120.200 -0.032 0.000 2.194 5 E HA 0.265 4.616 4.350 0.000 0.000 0.284 5 E C -0.295 176.274 176.600 -0.051 0.000 1.035 5 E CA -0.076 56.301 56.400 -0.038 0.000 0.836 5 E CB 1.696 31.369 29.700 -0.045 0.000 1.070 5 E HN 0.802 nan 8.360 nan 0.000 0.401 6 T N -0.414 114.113 114.554 -0.045 0.000 2.945 6 T HA 0.288 4.638 4.350 0.000 0.000 0.286 6 T C 0.997 175.628 174.700 -0.115 0.000 1.025 6 T CA -0.848 61.218 62.100 -0.057 0.000 1.039 6 T CB 2.184 71.050 68.868 -0.004 0.000 1.068 6 T HN 0.377 nan 8.240 nan 0.000 0.497 7 K N 0.153 120.419 120.400 -0.223 0.000 2.097 7 K HA -0.048 4.272 4.320 0.000 0.000 0.205 7 K C 0.633 176.956 176.600 -0.461 0.000 1.050 7 K CA 1.314 57.334 56.287 -0.446 0.000 0.938 7 K CB -0.090 31.954 32.500 -0.760 0.000 0.718 7 K HN 0.745 nan 8.250 nan 0.000 0.442 8 Y N -1.247 119.047 120.300 -0.010 0.000 2.453 8 Y HA 0.274 4.824 4.550 0.000 0.000 0.247 8 Y C 1.088 176.990 175.900 0.005 0.000 1.124 8 Y CA -0.285 57.812 58.100 -0.005 0.000 1.243 8 Y CB 1.241 39.700 38.460 -0.002 0.000 1.213 8 Y HN -0.068 nan 8.280 nan 0.000 0.523 9 S N -0.738 115.034 115.700 0.121 0.000 2.819 9 S HA 0.466 4.936 4.470 0.000 0.000 0.249 9 S C 1.077 175.703 174.600 0.042 0.000 1.030 9 S CA 0.106 58.357 58.200 0.085 0.000 1.052 9 S CB 0.368 63.621 63.200 0.089 0.000 1.017 9 S HN 0.658 nan 8.310 nan 0.000 0.576 10 G N 2.638 111.449 108.800 0.020 0.000 2.569 10 G HA2 -0.269 3.691 3.960 0.000 0.000 0.259 10 G HA3 -0.269 3.691 3.960 0.000 0.000 0.259 10 G C -0.543 174.356 174.900 -0.001 0.000 1.263 10 G CA -0.457 44.644 45.100 0.002 0.000 0.928 10 G HN 0.377 nan 8.290 nan 0.000 0.572 11 K N 0.158 120.556 120.400 -0.003 0.000 2.339 11 K HA 0.548 4.868 4.320 0.000 0.000 0.286 11 K C 0.071 176.674 176.600 0.005 0.000 1.050 11 K CA -0.001 56.283 56.287 -0.004 0.000 0.956 11 K CB 0.351 32.847 32.500 -0.007 0.000 0.990 11 K HN 0.383 nan 8.250 nan 0.000 0.475 12 L N 2.402 123.629 121.223 0.007 0.000 2.371 12 L HA 0.377 4.717 4.340 0.000 0.000 0.262 12 L C -0.275 176.601 176.870 0.011 0.000 1.006 12 L CA -0.851 53.998 54.840 0.015 0.000 0.818 12 L CB 2.325 44.398 42.059 0.024 0.000 1.354 12 L HN 0.567 nan 8.230 nan 0.000 0.415 13 E N 1.120 121.329 120.200 0.015 0.000 2.197 13 E HA 0.505 4.855 4.350 0.000 0.000 0.281 13 E C -1.397 175.205 176.600 0.003 0.000 0.995 13 E CA -0.503 55.901 56.400 0.006 0.000 0.808 13 E CB 2.334 32.046 29.700 0.019 0.000 1.093 13 E HN 0.183 nan 8.360 nan 0.000 0.394 14 V N 2.316 122.224 119.914 -0.010 0.000 2.588 14 V HA 0.410 4.530 4.120 0.000 0.000 0.304 14 V C 0.023 176.108 176.094 -0.015 0.000 1.042 14 V CA -1.043 61.260 62.300 0.005 0.000 0.877 14 V CB 1.638 33.475 31.823 0.024 0.000 0.996 14 V HN 0.834 nan 8.190 nan 0.000 0.425 15 A N 2.626 125.451 122.820 0.009 0.000 2.531 15 A HA 0.190 4.510 4.320 0.000 0.000 0.236 15 A C 1.153 178.771 177.584 0.058 0.000 1.062 15 A CA 0.145 52.205 52.037 0.038 0.000 0.760 15 A CB -0.042 19.012 19.000 0.089 0.000 0.995 15 A HN 1.002 nan 8.150 nan 0.000 0.501 16 E N 0.674 120.923 120.200 0.081 0.000 2.160 16 E HA -0.237 4.113 4.350 0.000 0.000 0.195 16 E C 0.948 177.595 176.600 0.079 0.000 0.991 16 E CA 1.516 57.964 56.400 0.079 0.000 0.810 16 E CB -0.018 29.743 29.700 0.102 0.000 0.742 16 E HN 0.929 nan 8.360 nan 0.000 0.466 17 D N -0.321 120.129 120.400 0.084 0.000 2.378 17 D HA -0.134 4.506 4.640 0.000 0.000 0.227 17 D C 1.204 177.550 176.300 0.076 0.000 1.012 17 D CA 0.517 54.561 54.000 0.073 0.000 0.905 17 D CB -0.162 40.677 40.800 0.064 0.000 0.895 17 D HN 0.057 nan 8.370 nan 0.000 0.532 18 R N -0.416 120.133 120.500 0.081 0.000 2.334 18 R HA 0.295 4.635 4.340 0.000 0.000 0.216 18 R C 0.193 176.554 176.300 0.102 0.000 0.905 18 R CA -0.247 55.907 56.100 0.090 0.000 1.064 18 R CB 0.393 30.745 30.300 0.086 0.000 1.046 18 R HN 0.189 nan 8.270 nan 0.000 0.508 19 L N 2.364 123.644 121.223 0.095 0.000 2.281 19 L HA 0.247 4.587 4.340 0.000 0.000 0.285 19 L C -0.217 176.736 176.870 0.137 0.000 1.074 19 L CA -0.387 54.519 54.840 0.109 0.000 0.817 19 L CB 0.860 42.968 42.059 0.082 0.000 1.168 19 L HN -0.091 nan 8.230 nan 0.000 0.434 20 I N 3.327 124.022 120.570 0.209 0.000 2.315 20 I HA 0.311 4.481 4.170 0.000 0.000 0.291 20 I C 0.653 176.971 176.117 0.335 0.000 1.006 20 I CA -0.460 60.991 61.300 0.252 0.000 1.265 20 I CB 1.304 39.520 38.000 0.361 0.000 1.387 20 I HN 0.557 nan 8.210 nan 0.000 0.475 21 A N 7.040 129.978 122.820 0.198 0.000 2.404 21 A HA 0.497 4.817 4.320 0.000 0.000 0.273 21 A C -0.729 176.971 177.584 0.193 0.000 1.144 21 A CA -0.061 52.098 52.037 0.204 0.000 0.806 21 A CB -0.349 18.712 19.000 0.100 0.000 1.080 21 A HN 0.459 nan 8.150 nan 0.000 0.509 22 F N 2.277 122.319 119.950 0.152 0.000 2.310 22 F HA 0.224 4.751 4.527 0.000 0.000 0.365 22 F C 0.590 176.461 175.800 0.117 0.000 1.080 22 F CA -0.682 57.406 58.000 0.147 0.000 1.187 22 F CB 1.269 40.408 39.000 0.232 0.000 1.465 22 F HN 0.661 nan 8.300 nan 0.000 0.496 23 D N 0.402 120.899 120.400 0.161 0.000 2.218 23 D HA -0.121 4.519 4.640 0.000 0.000 0.204 23 D C 1.524 177.902 176.300 0.131 0.000 0.976 23 D CA 1.225 55.300 54.000 0.124 0.000 0.853 23 D CB 0.227 41.066 40.800 0.065 0.000 0.939 23 D HN 0.434 nan 8.370 nan 0.000 0.481 24 Q N 0.150 120.038 119.800 0.146 0.000 2.246 24 Q HA 0.279 4.619 4.340 0.000 0.000 0.202 24 Q C 1.243 177.358 176.000 0.192 0.000 0.883 24 Q CA 0.113 55.998 55.803 0.138 0.000 0.952 24 Q CB 0.543 29.343 28.738 0.102 0.000 1.078 24 Q HN 0.187 nan 8.270 nan 0.000 0.493 25 G N 1.699 110.663 108.800 0.273 0.000 2.574 25 G HA2 -0.311 3.649 3.960 0.000 0.000 0.282 25 G HA3 -0.311 3.649 3.960 0.000 0.000 0.282 25 G C -0.129 174.969 174.900 0.331 0.000 1.257 25 G CA -0.076 45.223 45.100 0.331 0.000 0.956 25 G HN 0.339 nan 8.290 nan 0.000 0.560 26 I N 1.662 122.388 120.570 0.260 0.000 2.608 26 I HA 0.383 4.553 4.170 0.000 0.000 0.295 26 I C -2.283 173.962 176.117 0.214 0.000 1.049 26 I CA -2.282 59.117 61.300 0.165 0.000 1.063 26 I CB 2.656 40.625 38.000 -0.052 0.000 1.248 26 I HN 0.207 nan 8.210 nan 0.000 0.424 27 P HA -0.019 nan 4.420 nan 0.000 0.261 27 P C 0.242 177.600 177.300 0.098 0.000 1.183 27 P CA 0.763 63.923 63.100 0.101 0.000 0.761 27 P CB 0.604 32.344 31.700 0.067 0.000 0.785 28 A N 2.612 125.405 122.820 -0.046 0.000 3.383 28 A HA -0.229 4.091 4.320 0.000 0.000 0.264 28 A C 0.399 177.554 177.584 -0.715 0.000 1.154 28 A CA 1.252 53.090 52.037 -0.333 0.000 1.179 28 A CB -2.737 16.027 19.000 -0.394 0.000 1.133 28 A HN 0.439 nan 8.150 nan 0.000 0.933 29 F N -0.578 119.442 119.950 0.116 0.000 2.556 29 F HA 0.416 4.943 4.527 0.000 0.000 0.384 29 F C 0.864 176.746 175.800 0.138 0.000 1.493 29 F CA 0.066 58.153 58.000 0.146 0.000 1.119 29 F CB 0.450 39.598 39.000 0.246 0.000 1.280 29 F HN 0.107 nan 8.300 nan 0.000 0.525 30 E N 0.340 120.649 120.200 0.182 0.000 2.274 30 E HA -0.152 4.198 4.350 0.000 0.000 0.194 30 E C 1.800 178.495 176.600 0.158 0.000 0.996 30 E CA 1.255 57.752 56.400 0.161 0.000 0.840 30 E CB -0.048 29.710 29.700 0.096 0.000 0.772 30 E HN 0.438 nan 8.360 nan 0.000 0.491 31 D N 0.458 120.945 120.400 0.145 0.000 2.363 31 D HA -0.112 4.528 4.640 0.000 0.000 0.220 31 D C -0.057 176.313 176.300 0.118 0.000 0.994 31 D CA 0.354 54.422 54.000 0.115 0.000 0.890 31 D CB 0.028 40.878 40.800 0.083 0.000 0.906 31 D HN 0.006 nan 8.370 nan 0.000 0.530 32 E N 1.172 121.478 120.200 0.176 0.000 1.963 32 E HA 0.104 4.454 4.350 0.000 0.000 0.274 32 E C 0.536 177.229 176.600 0.155 0.000 1.061 32 E CA -0.194 56.262 56.400 0.094 0.000 0.847 32 E CB 1.262 31.070 29.700 0.180 0.000 1.083 32 E HN 0.160 nan 8.360 nan 0.000 0.402 33 K N 1.403 121.852 120.400 0.081 0.000 2.374 33 K HA 0.131 4.451 4.320 0.000 0.000 0.196 33 K C 0.310 177.028 176.600 0.196 0.000 1.023 33 K CA 0.109 56.507 56.287 0.185 0.000 1.103 33 K CB 1.081 33.658 32.500 0.128 0.000 0.848 33 K HN 0.401 nan 8.250 nan 0.000 0.528 34 E N -0.072 120.122 120.200 -0.010 0.000 2.304 34 E HA 0.384 4.734 4.350 0.000 0.000 0.277 34 E C -1.590 174.824 176.600 -0.309 0.000 0.898 34 E CA -0.423 55.990 56.400 0.023 0.000 0.764 34 E CB 1.179 30.879 29.700 0.000 0.000 1.216 34 E HN -0.185 nan 8.360 nan 0.000 0.419 35 F N 1.895 121.888 119.950 0.073 0.000 2.613 35 F HA 0.573 5.100 4.527 0.000 0.000 0.314 35 F C -0.612 175.233 175.800 0.076 0.000 1.075 35 F CA -0.874 57.127 58.000 0.002 0.000 0.945 35 F CB 2.051 40.943 39.000 -0.179 0.000 1.310 35 F HN 0.238 nan 8.300 nan 0.000 0.467 36 V N 3.453 123.508 119.914 0.234 0.000 2.680 36 V HA 0.634 4.754 4.120 0.000 0.000 0.309 36 V C -1.543 174.644 176.094 0.156 0.000 1.052 36 V CA -0.849 61.553 62.300 0.171 0.000 0.908 36 V CB 1.987 33.875 31.823 0.109 0.000 1.001 36 V HN 0.634 nan 8.190 nan 0.000 0.431 37 L N 7.125 128.420 121.223 0.120 0.000 2.265 37 L HA 0.570 4.910 4.340 0.000 0.000 0.288 37 L C -0.836 176.116 176.870 0.137 0.000 1.058 37 L CA 0.266 55.150 54.840 0.074 0.000 0.809 37 L CB 0.933 42.985 42.059 -0.012 0.000 1.179 37 L HN 0.631 nan 8.230 nan 0.000 0.429 38 L N 7.927 129.250 121.223 0.167 0.000 2.337 38 L HA 0.480 4.820 4.340 0.000 0.000 0.269 38 L C -2.202 174.793 176.870 0.209 0.000 1.018 38 L CA -1.770 53.173 54.840 0.172 0.000 0.876 38 L CB 1.139 43.289 42.059 0.151 0.000 1.236 38 L HN 0.485 nan 8.230 nan 0.000 0.436 39 P HA 0.044 nan 4.420 nan 0.000 0.275 39 P C 0.348 177.661 177.300 0.022 0.000 1.228 39 P CA -0.371 62.725 63.100 -0.006 0.000 0.786 39 P CB 0.754 32.446 31.700 -0.013 0.000 0.927 40 F N 3.228 123.076 119.950 -0.170 0.000 2.051 40 F HA 0.155 4.683 4.527 0.000 0.000 0.296 40 F C 0.381 176.139 175.800 -0.071 0.000 1.122 40 F CA 1.684 59.634 58.000 -0.085 0.000 1.201 40 F CB -0.388 38.580 39.000 -0.053 0.000 0.978 40 F HN 0.412 nan 8.300 nan 0.000 0.472 41 A N -0.675 121.933 122.820 -0.354 0.000 2.565 41 A HA 0.648 4.969 4.320 0.000 0.000 0.298 41 A C -0.693 176.770 177.584 -0.201 0.000 1.062 41 A CA -0.544 51.227 52.037 -0.444 0.000 0.723 41 A CB -0.114 18.383 19.000 -0.840 0.000 1.282 41 A HN 0.808 nan 8.150 nan 0.000 0.400 42 A N 0.615 123.355 122.820 -0.133 0.000 2.584 42 A HA 0.489 4.809 4.320 0.000 0.000 0.239 42 A C 1.726 179.287 177.584 -0.039 0.000 1.043 42 A CA 1.430 53.434 52.037 -0.054 0.000 0.756 42 A CB -0.515 18.463 19.000 -0.036 0.000 0.963 42 A HN 2.921 nan 8.150 nan 0.000 0.511 43 G N 1.298 110.099 108.800 0.002 0.000 2.195 43 G HA2 -0.123 3.837 3.960 0.000 0.000 0.246 43 G HA3 -0.123 3.837 3.960 0.000 0.000 0.246 43 G C 0.559 175.478 174.900 0.031 0.000 0.984 43 G CA 1.042 46.149 45.100 0.012 0.000 0.633 43 G HN 2.327 nan 8.290 nan 0.000 0.525 44 T N -1.614 112.970 114.554 0.051 0.000 2.918 44 T HA 0.750 5.100 4.350 0.000 0.000 0.286 44 T C -1.623 173.143 174.700 0.110 0.000 1.026 44 T CA -1.057 61.123 62.100 0.133 0.000 1.031 44 T CB 3.034 72.096 68.868 0.324 0.000 1.046 44 T HN 0.028 nan 8.240 nan 0.000 0.479 45 P HA 0.216 nan 4.420 nan 0.000 0.258 45 P C -0.959 176.410 177.300 0.114 0.000 1.416 45 P CA -0.260 62.909 63.100 0.115 0.000 0.927 45 P CB -0.297 31.385 31.700 -0.030 0.000 1.444 46 Y N 0.208 120.590 120.300 0.136 0.000 2.342 46 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 46 Y C 0.304 176.133 175.900 -0.119 0.000 1.067 46 Y CA -0.119 58.065 58.100 0.139 0.000 1.128 46 Y CB 1.140 39.631 38.460 0.051 0.000 1.200 46 Y HN -0.112 nan 8.280 nan 0.000 0.464 47 Y N -0.839 119.637 120.300 0.293 0.000 2.625 47 Y HA 0.538 5.088 4.550 0.000 0.000 0.338 47 Y C -0.306 175.669 175.900 0.125 0.000 1.123 47 Y CA -1.480 56.719 58.100 0.166 0.000 1.046 47 Y CB 1.993 40.459 38.460 0.010 0.000 1.299 47 Y HN 0.502 nan 8.280 nan 0.000 0.464 48 T N -0.401 114.312 114.554 0.266 0.000 2.885 48 T HA 0.650 5.000 4.350 0.000 0.000 0.285 48 T C -1.507 173.287 174.700 0.156 0.000 1.019 48 T CA -0.750 61.478 62.100 0.213 0.000 1.010 48 T CB 1.714 70.728 68.868 0.244 0.000 1.022 48 T HN 0.489 nan 8.240 nan 0.000 0.466 49 L N 2.601 123.910 121.223 0.144 0.000 2.283 49 L HA 0.540 4.880 4.340 0.000 0.000 0.281 49 L C -0.285 176.754 176.870 0.281 0.000 1.033 49 L CA -0.367 54.543 54.840 0.116 0.000 0.848 49 L CB 1.124 43.144 42.059 -0.065 0.000 1.226 49 L HN 0.845 nan 8.230 nan 0.000 0.429 50 Q N 2.983 122.952 119.800 0.282 0.000 2.314 50 Q HA 0.399 4.739 4.340 0.000 0.000 0.259 50 Q C -0.280 175.819 176.000 0.165 0.000 0.951 50 Q CA 0.000 55.921 55.803 0.195 0.000 0.909 50 Q CB 1.545 30.339 28.738 0.094 0.000 1.236 50 Q HN 0.667 nan 8.270 nan 0.000 0.444 51 S N 2.285 117.959 115.700 -0.044 0.000 2.549 51 S HA 0.036 4.506 4.470 0.000 0.000 0.286 51 S C 0.863 175.286 174.600 -0.295 0.000 1.314 51 S CA 0.400 58.274 58.200 -0.544 0.000 1.062 51 S CB 0.332 63.251 63.200 -0.469 0.000 0.865 51 S HN 0.815 nan 8.310 nan 0.000 0.498 52 T N 2.135 116.504 114.554 -0.308 0.000 3.129 52 T HA 0.248 4.599 4.350 0.000 0.000 0.251 52 T C 1.026 175.645 174.700 -0.135 0.000 1.117 52 T CA 0.040 62.047 62.100 -0.155 0.000 1.034 52 T CB 0.012 68.819 68.868 -0.102 0.000 0.968 52 T HN 0.555 nan 8.240 nan 0.000 0.526 53 K N 0.763 121.058 120.400 -0.175 0.000 2.399 53 K HA 0.230 4.550 4.320 0.000 0.000 0.196 53 K C 0.154 176.689 176.600 -0.109 0.000 1.103 53 K CA 0.354 56.569 56.287 -0.121 0.000 0.986 53 K CB 0.746 33.176 32.500 -0.116 0.000 0.952 53 K HN 0.256 nan 8.250 nan 0.000 0.541 54 T N 1.552 116.022 114.554 -0.140 0.000 2.892 54 T HA 0.207 4.557 4.350 0.000 0.000 0.311 54 T C 1.252 175.876 174.700 -0.127 0.000 1.033 54 T CA -0.334 61.698 62.100 -0.114 0.000 0.991 54 T CB 2.135 70.940 68.868 -0.104 0.000 0.981 54 T HN -0.319 nan 8.240 nan 0.000 0.457 55 V N 2.343 122.193 119.914 -0.108 0.000 2.332 55 V HA -0.145 3.975 4.120 0.000 0.000 0.248 55 V C 2.045 178.043 176.094 -0.161 0.000 1.055 55 V CA 1.879 64.107 62.300 -0.120 0.000 1.038 55 V CB -0.254 31.509 31.823 -0.100 0.000 0.651 55 V HN 0.805 nan 8.190 nan 0.000 0.450 56 D N -0.879 119.430 120.400 -0.152 0.000 2.336 56 D HA 0.029 4.669 4.640 0.000 0.000 0.229 56 D C 0.328 176.493 176.300 -0.225 0.000 1.061 56 D CA 0.041 53.930 54.000 -0.186 0.000 0.875 56 D CB 0.064 40.785 40.800 -0.132 0.000 0.904 56 D HN 0.288 nan 8.370 nan 0.000 0.525 57 L N 1.103 122.187 121.223 -0.232 0.000 2.287 57 L HA 0.629 4.969 4.340 0.000 0.000 0.280 57 L C -1.081 175.602 176.870 -0.312 0.000 1.055 57 L CA -0.498 54.138 54.840 -0.340 0.000 0.863 57 L CB 0.756 42.637 42.059 -0.297 0.000 1.245 57 L HN -0.077 nan 8.230 nan 0.000 0.432 58 A N 4.888 127.476 122.820 -0.387 0.000 2.414 58 A HA 0.629 4.949 4.320 0.000 0.000 0.286 58 A C -1.258 176.194 177.584 -0.221 0.000 1.073 58 A CA -0.389 51.539 52.037 -0.181 0.000 0.727 58 A CB 0.310 19.257 19.000 -0.089 0.000 1.215 58 A HN 0.441 nan 8.150 nan 0.000 0.430 59 F N 2.089 122.031 119.950 -0.013 0.000 2.427 59 F HA 0.440 4.967 4.527 0.000 0.000 0.352 59 F C 0.597 176.429 175.800 0.053 0.000 1.100 59 F CA -0.148 57.837 58.000 -0.024 0.000 1.191 59 F CB 1.094 40.014 39.000 -0.132 0.000 1.128 59 F HN 0.371 nan 8.300 nan 0.000 0.533 60 I N 5.625 126.336 120.570 0.235 0.000 2.352 60 I HA 0.337 4.507 4.170 0.000 0.000 0.290 60 I C 0.001 176.244 176.117 0.209 0.000 1.036 60 I CA -0.268 61.154 61.300 0.205 0.000 1.336 60 I CB 0.262 38.355 38.000 0.155 0.000 1.407 60 I HN 0.490 nan 8.210 nan 0.000 0.497 61 I N 5.288 125.994 120.570 0.225 0.000 3.042 61 I HA 0.856 5.026 4.170 0.000 0.000 0.310 61 I C -0.823 175.462 176.117 0.281 0.000 1.117 61 I CA -0.965 60.455 61.300 0.200 0.000 1.003 61 I CB 2.365 40.441 38.000 0.127 0.000 1.228 61 I HN 0.333 nan 8.210 nan 0.000 0.443 62 V N 0.235 120.284 119.914 0.226 0.000 3.040 62 V HA 0.551 4.671 4.120 0.000 0.000 0.312 62 V C -0.543 175.728 176.094 0.295 0.000 1.115 62 V CA -0.757 61.683 62.300 0.234 0.000 0.998 62 V CB 1.653 33.470 31.823 -0.010 0.000 1.042 62 V HN 0.913 nan 8.190 nan 0.000 0.433 63 N N 4.264 123.162 118.700 0.330 0.000 2.406 63 N HA 0.292 5.032 4.740 0.000 0.000 0.265 63 N C -1.207 174.372 175.510 0.115 0.000 1.203 63 N CA -1.939 51.195 53.050 0.139 0.000 0.945 63 N CB 1.162 39.768 38.487 0.199 0.000 1.165 63 N HN 0.607 nan 8.380 nan 0.000 0.485 64 P HA -0.101 nan 4.420 nan 0.000 0.222 64 P C 0.935 178.216 177.300 -0.032 0.000 1.147 64 P CA 0.988 64.021 63.100 -0.112 0.000 0.790 64 P CB -0.030 31.323 31.700 -0.578 0.000 0.780 65 F N 0.717 120.745 119.950 0.131 0.000 2.365 65 F HA -0.057 4.470 4.527 0.000 0.000 0.300 65 F C 2.777 178.573 175.800 -0.006 0.000 1.090 65 F CA 1.293 59.356 58.000 0.106 0.000 1.408 65 F CB -1.415 37.625 39.000 0.066 0.000 1.060 65 F HN -0.002 nan 8.300 nan 0.000 0.534 66 S N -0.703 115.031 115.700 0.057 0.000 2.453 66 S HA -0.103 4.367 4.470 0.000 0.000 0.231 66 S C 1.667 175.947 174.600 -0.533 0.000 1.005 66 S CA 1.107 59.161 58.200 -0.243 0.000 0.949 66 S CB -0.410 62.554 63.200 -0.393 0.000 0.774 66 S HN 0.295 nan 8.310 nan 0.000 0.510 67 F N -0.381 119.408 119.950 -0.269 0.000 2.653 67 F HA 0.452 4.980 4.527 0.000 0.000 0.288 67 F C -0.108 175.145 175.800 -0.910 0.000 1.121 67 F CA -0.277 57.336 58.000 -0.646 0.000 1.384 67 F CB 0.457 38.938 39.000 -0.865 0.000 1.115 67 F HN 0.080 nan 8.300 nan 0.000 0.599 68 F N 0.333 120.323 119.950 0.066 0.000 2.686 68 F HA 0.397 4.924 4.527 0.000 0.000 0.365 68 F C -2.062 173.819 175.800 0.134 0.000 1.196 68 F CA -2.605 55.423 58.000 0.046 0.000 1.198 68 F CB 0.521 39.474 39.000 -0.078 0.000 1.454 68 F HN -0.237 nan 8.300 nan 0.000 0.539 69 P HA -0.152 nan 4.420 nan 0.000 0.217 69 P C 1.277 178.735 177.300 0.264 0.000 1.148 69 P CA 1.251 64.477 63.100 0.211 0.000 0.828 69 P CB 0.276 32.039 31.700 0.106 0.000 0.783 70 E N -3.002 117.361 120.200 0.271 0.000 2.489 70 E HA -0.026 4.324 4.350 0.000 0.000 0.193 70 E C 0.415 177.217 176.600 0.336 0.000 1.057 70 E CA -0.389 56.162 56.400 0.253 0.000 0.866 70 E CB -1.110 28.712 29.700 0.204 0.000 0.916 70 E HN 0.356 nan 8.360 nan 0.000 0.500 71 Y N 1.932 122.374 120.300 0.237 0.000 2.702 71 Y HA 0.149 4.699 4.550 0.000 0.000 0.336 71 Y C 0.328 176.404 175.900 0.292 0.000 1.235 71 Y CA 0.008 58.189 58.100 0.136 0.000 1.492 71 Y CB 0.411 38.797 38.460 -0.124 0.000 1.308 71 Y HN -0.166 nan 8.280 nan 0.000 0.589 72 R N 3.263 123.648 120.500 -0.191 0.000 2.564 72 R HA 0.665 5.005 4.340 0.000 0.000 0.284 72 R C -1.628 174.480 176.300 -0.320 0.000 1.031 72 R CA -1.007 55.036 56.100 -0.094 0.000 0.904 72 R CB 1.343 31.670 30.300 0.046 0.000 1.199 72 R HN 0.559 nan 8.270 nan 0.000 0.443 73 V N 3.008 122.800 119.914 -0.202 0.000 2.378 73 V HA 0.457 4.577 4.120 0.000 0.000 0.288 73 V C -0.235 175.831 176.094 -0.048 0.000 1.016 73 V CA -0.932 61.267 62.300 -0.168 0.000 0.840 73 V CB 1.795 33.531 31.823 -0.145 0.000 0.994 73 V HN 0.657 nan 8.190 nan 0.000 0.431 74 K N 5.391 125.776 120.400 -0.026 0.000 2.264 74 K HA 0.533 4.854 4.320 0.000 0.000 0.277 74 K C -0.735 175.859 176.600 -0.011 0.000 1.067 74 K CA -0.225 56.053 56.287 -0.014 0.000 0.900 74 K CB 0.918 33.411 32.500 -0.010 0.000 1.124 74 K HN 0.564 nan 8.250 nan 0.000 0.469 75 L N 6.168 127.384 121.223 -0.012 0.000 2.315 75 L HA 0.260 4.600 4.340 0.000 0.000 0.283 75 L C -1.930 174.934 176.870 -0.010 0.000 1.089 75 L CA -2.124 52.709 54.840 -0.011 0.000 0.833 75 L CB 0.160 42.211 42.059 -0.014 0.000 1.170 75 L HN 0.340 nan 8.230 nan 0.000 0.442 76 P HA -0.013 nan 4.420 nan 0.000 0.270 76 P C 0.719 178.013 177.300 -0.009 0.000 1.223 76 P CA -0.331 62.764 63.100 -0.008 0.000 0.785 76 P CB 0.719 32.416 31.700 -0.005 0.000 0.923 77 E N 1.383 121.578 120.200 -0.008 0.000 2.147 77 E HA -0.296 4.054 4.350 0.000 0.000 0.199 77 E C 1.638 178.233 176.600 -0.008 0.000 1.005 77 E CA 1.676 58.071 56.400 -0.009 0.000 0.810 77 E CB -0.376 29.319 29.700 -0.008 0.000 0.736 77 E HN 0.500 nan 8.360 nan 0.000 0.460 78 A N -0.214 122.602 122.820 -0.007 0.000 1.968 78 A HA -0.101 4.219 4.320 0.000 0.000 0.217 78 A C 2.304 179.883 177.584 -0.009 0.000 1.169 78 A CA 1.654 53.688 52.037 -0.006 0.000 0.638 78 A CB -0.519 18.480 19.000 -0.003 0.000 0.812 78 A HN 0.300 nan 8.150 nan 0.000 0.446 79 T N 0.221 114.768 114.554 -0.010 0.000 2.812 79 T HA -0.017 4.333 4.350 0.000 0.000 0.264 79 T C 1.764 176.452 174.700 -0.020 0.000 1.042 79 T CA 1.265 63.355 62.100 -0.016 0.000 1.140 79 T CB -0.370 68.490 68.868 -0.015 0.000 0.870 79 T HN 0.427 nan 8.240 nan 0.000 0.445 80 I N 1.490 122.050 120.570 -0.017 0.000 2.151 80 I HA -0.250 3.920 4.170 0.000 0.000 0.243 80 I C 2.856 178.962 176.117 -0.017 0.000 1.080 80 I CA 1.395 62.685 61.300 -0.018 0.000 1.339 80 I CB -0.432 37.559 38.000 -0.015 0.000 1.039 80 I HN 0.197 nan 8.210 nan 0.000 0.409 81 A N -0.142 122.670 122.820 -0.014 0.000 1.898 81 A HA -0.262 4.058 4.320 0.000 0.000 0.216 81 A C 2.324 179.899 177.584 -0.014 0.000 1.181 81 A CA 1.651 53.680 52.037 -0.012 0.000 0.620 81 A CB -0.735 18.260 19.000 -0.008 0.000 0.819 81 A HN 0.514 nan 8.150 nan 0.000 0.442 82 Q N -0.390 119.400 119.800 -0.016 0.000 2.112 82 Q HA -0.124 4.217 4.340 0.000 0.000 0.206 82 Q C 1.306 177.287 176.000 -0.031 0.000 0.987 82 Q CA 1.597 57.388 55.803 -0.020 0.000 0.858 82 Q CB -0.176 28.550 28.738 -0.020 0.000 0.905 82 Q HN 0.648 nan 8.270 nan 0.000 0.420 83 L N 0.386 121.585 121.223 -0.039 0.000 2.653 83 L HA 0.194 4.534 4.340 0.000 0.000 0.231 83 L C -0.342 176.506 176.870 -0.036 0.000 1.153 83 L CA -0.174 54.635 54.840 -0.052 0.000 0.933 83 L CB -0.274 41.745 42.059 -0.066 0.000 1.175 83 L HN 0.290 nan 8.230 nan 0.000 0.473 84 N N 0.853 119.538 118.700 -0.025 0.000 2.714 84 N HA -0.207 4.533 4.740 0.000 0.000 0.252 84 N C -0.299 175.202 175.510 -0.016 0.000 1.014 84 N CA 0.213 53.253 53.050 -0.017 0.000 0.735 84 N CB -1.174 37.305 38.487 -0.013 0.000 0.924 84 N HN 0.334 nan 8.380 nan 0.000 0.540 85 I N 0.545 121.104 120.570 -0.019 0.000 2.416 85 I HA 0.058 4.228 4.170 0.000 0.000 0.288 85 I C 1.518 177.627 176.117 -0.014 0.000 1.051 85 I CA 0.208 61.498 61.300 -0.017 0.000 1.375 85 I CB 0.877 38.865 38.000 -0.020 0.000 1.407 85 I HN 0.265 nan 8.210 nan 0.000 0.516 86 T N 1.222 115.769 114.554 -0.012 0.000 3.091 86 T HA 0.226 4.576 4.350 0.000 0.000 0.277 86 T C 0.128 174.821 174.700 -0.012 0.000 0.996 86 T CA -0.500 61.594 62.100 -0.011 0.000 0.897 86 T CB -0.252 68.611 68.868 -0.009 0.000 1.109 86 T HN 0.687 nan 8.240 nan 0.000 0.534 87 N N 0.776 119.467 118.700 -0.015 0.000 2.647 87 N HA 0.011 4.751 4.740 0.000 0.000 0.259 87 N C 0.472 175.969 175.510 -0.021 0.000 1.098 87 N CA -0.282 52.758 53.050 -0.017 0.000 0.984 87 N CB 1.673 40.151 38.487 -0.014 0.000 1.683 87 N HN 0.240 nan 8.380 nan 0.000 0.501 88 E N 2.033 122.217 120.200 -0.027 0.000 2.209 88 E HA -0.209 4.141 4.350 0.000 0.000 0.196 88 E C 0.318 176.895 176.600 -0.038 0.000 0.993 88 E CA 1.086 57.465 56.400 -0.036 0.000 0.819 88 E CB -0.151 29.522 29.700 -0.045 0.000 0.745 88 E HN 0.478 nan 8.360 nan 0.000 0.477 89 N N 1.402 120.083 118.700 -0.032 0.000 2.453 89 N HA -0.102 4.638 4.740 0.000 0.000 0.183 89 N C 0.888 176.388 175.510 -0.016 0.000 1.041 89 N CA 1.047 54.080 53.050 -0.028 0.000 0.900 89 N CB -0.166 38.308 38.487 -0.021 0.000 0.961 89 N HN 0.258 nan 8.380 nan 0.000 0.443 90 D N 0.314 120.706 120.400 -0.013 0.000 2.264 90 D HA -0.029 4.611 4.640 0.000 0.000 0.208 90 D C 0.353 176.651 176.300 -0.003 0.000 0.966 90 D CA 0.456 54.453 54.000 -0.005 0.000 0.864 90 D CB 0.292 41.087 40.800 -0.007 0.000 0.933 90 D HN 0.026 nan 8.370 nan 0.000 0.499 91 V N 0.544 120.449 119.914 -0.016 0.000 2.472 91 V HA 0.644 4.764 4.120 0.000 0.000 0.290 91 V C 0.189 176.264 176.094 -0.031 0.000 1.037 91 V CA -0.994 61.295 62.300 -0.018 0.000 0.908 91 V CB 1.609 33.418 31.823 -0.023 0.000 0.985 91 V HN 0.049 nan 8.190 nan 0.000 0.454 92 A N 5.664 128.466 122.820 -0.031 0.000 2.355 92 A HA 0.863 5.183 4.320 0.000 0.000 0.317 92 A C -0.919 176.521 177.584 -0.239 0.000 1.094 92 A CA -0.555 51.391 52.037 -0.152 0.000 0.764 92 A CB 0.961 19.919 19.000 -0.070 0.000 1.230 92 A HN 0.588 nan 8.150 nan 0.000 0.448 93 I N 1.973 122.313 120.570 -0.383 0.000 2.412 93 I HA 0.577 4.747 4.170 0.000 0.000 0.296 93 I C -0.855 174.813 176.117 -0.747 0.000 0.987 93 I CA -0.469 60.646 61.300 -0.309 0.000 1.180 93 I CB 0.784 38.786 38.000 0.003 0.000 1.340 93 I HN 0.555 nan 8.210 nan 0.000 0.455 94 F N 2.373 122.296 119.950 -0.045 0.000 2.603 94 F HA 0.577 5.105 4.527 0.000 0.000 0.317 94 F C 0.205 175.952 175.800 -0.088 0.000 1.066 94 F CA -0.694 57.257 58.000 -0.083 0.000 0.941 94 F CB 1.987 40.916 39.000 -0.118 0.000 1.291 94 F HN 0.217 nan 8.300 nan 0.000 0.472 95 S N 1.609 117.363 115.700 0.091 0.000 2.521 95 S HA 0.608 5.078 4.470 0.000 0.000 0.295 95 S C -0.903 173.701 174.600 0.007 0.000 1.098 95 S CA -0.796 57.391 58.200 -0.021 0.000 0.999 95 S CB 1.407 64.518 63.200 -0.148 0.000 1.034 95 S HN 0.417 nan 8.310 nan 0.000 0.483 96 L N 3.191 124.405 121.223 -0.015 0.000 2.360 96 L HA 0.316 4.656 4.340 0.000 0.000 0.276 96 L C -0.197 176.687 176.870 0.025 0.000 1.121 96 L CA -0.331 54.523 54.840 0.023 0.000 0.845 96 L CB -0.015 42.053 42.059 0.015 0.000 1.143 96 L HN 0.419 nan 8.230 nan 0.000 0.452 97 L N 3.089 124.350 121.223 0.064 0.000 2.417 97 L HA 0.247 4.587 4.340 0.000 0.000 0.268 97 L C 0.336 177.247 176.870 0.068 0.000 1.158 97 L CA -0.111 54.759 54.840 0.050 0.000 0.819 97 L CB 0.933 43.048 42.059 0.095 0.000 1.112 97 L HN 0.583 nan 8.230 nan 0.000 0.458 98 T N 2.309 116.884 114.554 0.034 0.000 3.042 98 T HA 0.259 4.609 4.350 0.000 0.000 0.356 98 T C 0.012 174.726 174.700 0.024 0.000 1.233 98 T CA -0.375 61.749 62.100 0.041 0.000 1.038 98 T CB 0.694 69.579 68.868 0.028 0.000 1.089 98 T HN 0.182 nan 8.240 nan 0.000 0.531 99 V N 4.923 124.874 119.914 0.060 0.000 2.521 99 V HA 0.230 4.350 4.120 0.000 0.000 0.286 99 V C 0.529 176.654 176.094 0.053 0.000 1.034 99 V CA 0.175 62.523 62.300 0.080 0.000 1.045 99 V CB 0.405 32.321 31.823 0.154 0.000 0.974 99 V HN 0.667 nan 8.190 nan 0.000 0.480 100 K N 3.014 123.425 120.400 0.018 0.000 2.352 100 K HA 0.640 4.960 4.320 0.000 0.000 0.240 100 K C -0.838 175.778 176.600 0.026 0.000 1.017 100 K CA -0.952 55.338 56.287 0.004 0.000 0.851 100 K CB 2.024 34.501 32.500 -0.038 0.000 1.261 100 K HN 0.615 nan 8.250 nan 0.000 0.451 101 E N 2.675 122.882 120.200 0.013 0.000 2.145 101 E HA 0.262 4.612 4.350 0.000 0.000 0.270 101 E C -2.387 174.203 176.600 -0.016 0.000 0.906 101 E CA -2.262 54.145 56.400 0.013 0.000 0.761 101 E CB 0.824 30.533 29.700 0.014 0.000 1.116 101 E HN 0.229 nan 8.360 nan 0.000 0.408 102 P HA 0.059 nan 4.420 nan 0.000 0.272 102 P C 0.403 177.684 177.300 -0.031 0.000 1.230 102 P CA -0.381 62.705 63.100 -0.024 0.000 0.788 102 P CB 0.548 32.213 31.700 -0.058 0.000 0.949 103 F N 2.024 121.885 119.950 -0.147 0.000 2.202 103 F HA -0.211 4.316 4.527 0.000 0.000 0.301 103 F C 2.375 177.993 175.800 -0.303 0.000 1.082 103 F CA 2.106 60.019 58.000 -0.144 0.000 1.313 103 F CB -0.627 38.314 39.000 -0.099 0.000 1.024 103 F HN 0.363 nan 8.300 nan 0.000 0.495 104 S N -0.544 114.801 115.700 -0.592 0.000 2.465 104 S HA -0.221 4.249 4.470 0.000 0.000 0.241 104 S C 1.532 175.771 174.600 -0.601 0.000 1.000 104 S CA 1.460 58.967 58.200 -1.156 0.000 0.964 104 S CB -0.779 61.943 63.200 -0.796 0.000 0.763 104 S HN 0.671 nan 8.310 nan 0.000 0.512 105 E N 1.054 121.050 120.200 -0.341 0.000 2.489 105 E HA 0.083 4.433 4.350 0.000 0.000 0.193 105 E C -0.176 176.331 176.600 -0.156 0.000 1.057 105 E CA -0.039 56.251 56.400 -0.183 0.000 0.866 105 E CB 0.015 29.644 29.700 -0.117 0.000 0.916 105 E HN 0.446 nan 8.360 nan 0.000 0.500 106 T N 2.166 116.568 114.554 -0.253 0.000 2.934 106 T HA 0.033 4.383 4.350 0.000 0.000 0.306 106 T C 0.447 175.080 174.700 -0.112 0.000 1.042 106 T CA 0.350 62.319 62.100 -0.218 0.000 1.145 106 T CB 0.751 69.328 68.868 -0.484 0.000 0.982 106 T HN 0.189 nan 8.240 nan 0.000 0.544 107 T N -0.405 114.102 114.554 -0.077 0.000 2.940 107 T HA 0.715 5.065 4.350 0.000 0.000 0.288 107 T C -0.504 174.155 174.700 -0.068 0.000 1.033 107 T CA -0.896 61.171 62.100 -0.055 0.000 1.033 107 T CB 1.771 70.617 68.868 -0.037 0.000 1.079 107 T HN 0.445 nan 8.240 nan 0.000 0.496 108 V N 1.689 121.552 119.914 -0.085 0.000 2.656 108 V HA 0.564 4.685 4.120 0.000 0.000 0.307 108 V C -0.910 175.100 176.094 -0.140 0.000 1.051 108 V CA -1.053 61.179 62.300 -0.114 0.000 0.893 108 V CB 1.844 33.581 31.823 -0.145 0.000 0.999 108 V HN 1.040 nan 8.190 nan 0.000 0.426 109 N N 5.714 124.345 118.700 -0.115 0.000 2.482 109 N HA 0.275 5.015 4.740 0.000 0.000 0.242 109 N C 0.521 175.927 175.510 -0.173 0.000 1.100 109 N CA -0.004 52.982 53.050 -0.107 0.000 0.946 109 N CB 0.713 39.172 38.487 -0.047 0.000 1.227 109 N HN 0.776 nan 8.380 nan 0.000 0.508 110 L N 1.922 123.001 121.223 -0.239 0.000 2.558 110 L HA 0.079 4.420 4.340 0.000 0.000 0.225 110 L C 1.967 178.774 176.870 -0.105 0.000 1.128 110 L CA 0.294 54.916 54.840 -0.364 0.000 0.868 110 L CB 0.023 41.689 42.059 -0.656 0.000 1.006 110 L HN 0.587 nan 8.230 nan 0.000 0.454 111 Q N 0.539 120.345 119.800 0.010 0.000 2.354 111 Q HA 0.071 4.411 4.340 0.000 0.000 0.203 111 Q C 0.585 176.626 176.000 0.068 0.000 0.933 111 Q CA 0.615 56.483 55.803 0.108 0.000 0.901 111 Q CB 0.500 29.290 28.738 0.086 0.000 1.007 111 Q HN 0.398 nan 8.270 nan 0.000 0.495 112 A N 2.357 125.189 122.820 0.021 0.000 3.216 112 A HA 0.381 4.701 4.320 0.000 0.000 0.321 112 A C -2.619 174.962 177.584 -0.004 0.000 1.042 112 A CA -1.265 50.781 52.037 0.014 0.000 0.838 112 A CB 0.535 19.540 19.000 0.008 0.000 1.136 112 A HN 0.076 nan 8.150 nan 0.000 0.483 113 P HA 0.194 nan 4.420 nan 0.000 0.272 113 P C -0.135 177.176 177.300 0.018 0.000 1.223 113 P CA 0.007 63.113 63.100 0.009 0.000 0.784 113 P CB 0.952 32.668 31.700 0.026 0.000 0.923 114 I N 2.296 122.891 120.570 0.043 0.000 2.496 114 I HA 0.104 4.274 4.170 0.000 0.000 0.285 114 I C 0.399 176.587 176.117 0.118 0.000 1.080 114 I CA -0.222 61.134 61.300 0.093 0.000 1.404 114 I CB 0.553 38.631 38.000 0.130 0.000 1.403 114 I HN 0.062 nan 8.210 nan 0.000 0.539 115 V N 8.228 128.183 119.914 0.067 0.000 2.444 115 V HA 0.503 4.623 4.120 0.000 0.000 0.294 115 V C -0.019 176.063 176.094 -0.020 0.000 1.022 115 V CA -0.512 61.803 62.300 0.024 0.000 0.850 115 V CB 2.148 33.963 31.823 -0.013 0.000 0.992 115 V HN 0.450 nan 8.190 nan 0.000 0.426 116 I N 3.996 124.586 120.570 0.033 0.000 2.466 116 I HA 0.414 4.584 4.170 0.000 0.000 0.289 116 I C -0.419 175.705 176.117 0.012 0.000 1.026 116 I CA -0.522 60.784 61.300 0.011 0.000 1.078 116 I CB 2.179 40.266 38.000 0.145 0.000 1.249 116 I HN 0.512 nan 8.210 nan 0.000 0.429 117 N N 5.064 123.748 118.700 -0.027 0.000 2.558 117 N HA 0.329 5.069 4.740 0.000 0.000 0.233 117 N C 0.580 176.097 175.510 0.011 0.000 1.038 117 N CA -0.112 52.932 53.050 -0.009 0.000 0.934 117 N CB 1.575 40.047 38.487 -0.026 0.000 1.175 117 N HN 0.766 nan 8.380 nan 0.000 0.512 118 A N 3.729 126.574 122.820 0.041 0.000 1.930 118 A HA -0.185 4.136 4.320 0.000 0.000 0.217 118 A C 1.998 179.608 177.584 0.044 0.000 1.175 118 A CA 1.407 53.479 52.037 0.058 0.000 0.627 118 A CB -0.600 18.450 19.000 0.083 0.000 0.815 118 A HN 0.734 nan 8.150 nan 0.000 0.443 119 N N -0.208 118.511 118.700 0.031 0.000 2.094 119 N HA -0.170 4.570 4.740 0.000 0.000 0.191 119 N C 1.307 176.829 175.510 0.020 0.000 1.023 119 N CA 1.759 54.823 53.050 0.024 0.000 0.857 119 N CB -0.048 38.447 38.487 0.015 0.000 1.013 119 N HN 0.228 nan 8.380 nan 0.000 0.426 120 K N 0.561 120.968 120.400 0.012 0.000 2.374 120 K HA 0.142 4.463 4.320 0.000 0.000 0.196 120 K C 0.037 176.643 176.600 0.011 0.000 1.023 120 K CA -0.039 56.252 56.287 0.008 0.000 1.103 120 K CB 0.231 32.729 32.500 -0.003 0.000 0.848 120 K HN 0.383 nan 8.250 nan 0.000 0.528 124 K N -1.049 118.978 120.400 -0.621 0.000 2.578 124 K HA 0.681 5.001 4.320 0.000 0.000 0.287 124 K C -1.355 175.298 176.600 0.089 0.000 1.010 124 K CA -1.002 55.212 56.287 -0.121 0.000 0.889 124 K CB 1.921 34.379 32.500 -0.070 0.000 1.514 124 K HN 0.582 nan 8.250 nan 0.000 0.424 125 Q N 1.478 121.353 119.800 0.125 0.000 2.271 125 Q HA 0.405 4.745 4.340 0.000 0.000 0.258 125 Q C -1.624 174.395 176.000 0.032 0.000 0.936 125 Q CA -1.028 54.806 55.803 0.051 0.000 0.909 125 Q CB 1.329 30.070 28.738 0.005 0.000 1.253 125 Q HN 0.554 nan 8.270 nan 0.000 0.440 126 L N 4.925 126.160 121.223 0.020 0.000 2.305 126 L HA 0.427 4.767 4.340 0.000 0.000 0.284 126 L C -1.405 175.477 176.870 0.022 0.000 1.013 126 L CA -0.530 54.321 54.840 0.017 0.000 0.819 126 L CB 1.741 43.806 42.059 0.010 0.000 1.227 126 L HN 0.431 nan 8.230 nan 0.000 0.417 127 V N 6.676 126.604 119.914 0.024 0.000 2.408 127 V HA 0.243 4.363 4.120 0.000 0.000 0.267 127 V C 0.521 176.635 176.094 0.033 0.000 1.047 127 V CA -0.417 61.900 62.300 0.029 0.000 0.937 127 V CB 0.707 32.545 31.823 0.026 0.000 0.999 127 V HN 0.628 nan 8.190 nan 0.000 0.472 128 L N 4.432 125.685 121.223 0.050 0.000 2.397 128 L HA 0.555 4.895 4.340 0.000 0.000 0.271 128 L C 1.009 177.903 176.870 0.041 0.000 1.148 128 L CA 0.217 55.091 54.840 0.056 0.000 0.825 128 L CB 0.570 42.694 42.059 0.110 0.000 1.117 128 L HN 0.737 nan 8.230 nan 0.000 0.456 129 G N -0.211 108.602 108.800 0.022 0.000 2.400 129 G HA2 0.459 4.419 3.960 0.000 0.000 0.333 129 G HA3 0.459 4.419 3.960 0.000 0.000 0.333 129 G C -0.477 174.417 174.900 -0.010 0.000 1.143 129 G CA -0.304 44.800 45.100 0.006 0.000 0.914 129 G HN 0.807 nan 8.290 nan 0.000 0.480 130 D N -0.637 119.750 120.400 -0.022 0.000 2.870 130 D HA -0.184 4.456 4.640 0.000 0.000 0.228 130 D C 0.861 177.114 176.300 -0.079 0.000 1.147 130 D CA 1.695 55.669 54.000 -0.042 0.000 0.757 130 D CB -1.490 39.288 40.800 -0.036 0.000 1.091 130 D HN 0.796 nan 8.370 nan 0.000 0.429 131 T N -4.442 110.056 114.554 -0.094 0.000 2.940 131 T HA 0.766 5.116 4.350 0.000 0.000 0.288 131 T C 0.577 175.159 174.700 -0.197 0.000 1.045 131 T CA -0.399 61.568 62.100 -0.221 0.000 1.018 131 T CB 2.342 71.032 68.868 -0.297 0.000 1.151 131 T HN 0.198 nan 8.240 nan 0.000 0.529 132 A N 0.735 123.370 122.820 -0.309 0.000 2.708 132 A HA 0.474 4.795 4.320 0.000 0.000 0.293 132 A C -0.509 177.004 177.584 -0.119 0.000 1.303 132 A CA -0.636 51.297 52.037 -0.174 0.000 0.949 132 A CB -0.778 18.137 19.000 -0.142 0.000 1.121 132 A HN 0.711 nan 8.150 nan 0.000 0.542 133 Y N 0.396 120.690 120.300 -0.011 0.000 2.336 133 Y HA 0.263 4.813 4.550 0.000 0.000 0.331 133 Y C 0.736 176.607 175.900 -0.049 0.000 1.211 133 Y CA -0.939 57.147 58.100 -0.025 0.000 1.346 133 Y CB 0.404 38.878 38.460 0.022 0.000 1.271 133 Y HN 0.335 nan 8.280 nan 0.000 0.538 134 N N 2.021 120.781 118.700 0.099 0.000 2.434 134 N HA 0.142 4.882 4.740 0.000 0.000 0.272 134 N C 0.588 176.082 175.510 -0.027 0.000 1.040 134 N CA -0.182 52.874 53.050 0.010 0.000 0.956 134 N CB 0.646 39.118 38.487 -0.026 0.000 1.108 134 N HN 0.594 nan 8.380 nan 0.000 0.481 135 R N 2.136 122.629 120.500 -0.010 0.000 2.280 135 R HA 0.046 4.386 4.340 0.000 0.000 0.207 135 R C 0.124 176.403 176.300 -0.035 0.000 1.043 135 R CA 0.978 57.065 56.100 -0.021 0.000 1.006 135 R CB 0.287 30.587 30.300 -0.000 0.000 0.885 135 R HN 0.444 nan 8.270 nan 0.000 0.467 136 K N 0.727 121.105 120.400 -0.036 0.000 3.084 136 K HA 0.080 4.400 4.320 0.000 0.000 0.210 136 K C -0.715 175.859 176.600 -0.044 0.000 1.137 136 K CA -0.315 55.952 56.287 -0.034 0.000 1.010 136 K CB 1.129 33.620 32.500 -0.016 0.000 0.806 136 K HN -0.127 nan 8.250 nan 0.000 0.460 137 Q N 2.353 122.103 119.800 -0.083 0.000 2.263 137 Q HA 0.029 4.369 4.340 0.000 0.000 0.289 137 Q C -2.519 173.467 176.000 -0.023 0.000 1.061 137 Q CA -1.315 54.431 55.803 -0.095 0.000 0.927 137 Q CB 0.424 28.996 28.738 -0.276 0.000 1.154 137 Q HN -0.014 nan 8.270 nan 0.000 0.378 138 P HA -0.082 nan 4.420 nan 0.000 0.267 138 P C -0.131 177.250 177.300 0.134 0.000 1.205 138 P CA -0.086 63.057 63.100 0.072 0.000 0.765 138 P CB 0.625 32.378 31.700 0.088 0.000 0.828 139 L N 4.223 125.482 121.223 0.061 0.000 2.141 139 L HA 0.098 4.438 4.340 0.000 0.000 0.209 139 L C 0.241 177.030 176.870 -0.136 0.000 1.094 139 L CA 1.674 56.462 54.840 -0.087 0.000 0.763 139 L CB -0.466 41.451 42.059 -0.237 0.000 0.908 139 L HN 0.169 nan 8.230 nan 0.000 0.437 140 F N -0.651 119.252 119.950 -0.080 0.000 2.450 140 F HA 0.464 4.991 4.527 0.000 0.000 0.332 140 F C 0.359 176.163 175.800 0.007 0.000 1.093 140 F CA -0.860 57.123 58.000 -0.027 0.000 1.003 140 F CB 0.956 39.933 39.000 -0.039 0.000 1.151 140 F HN -0.187 nan 8.300 nan 0.000 0.474 141 Q N 2.923 122.826 119.800 0.172 0.000 2.323 141 Q HA 0.231 4.571 4.340 0.000 0.000 0.257 141 Q C -0.282 175.796 176.000 0.130 0.000 1.022 141 Q CA 0.383 56.262 55.803 0.126 0.000 0.919 141 Q CB 0.761 29.546 28.738 0.079 0.000 1.220 141 Q HN 0.627 nan 8.270 nan 0.000 0.427 142 K N 2.934 123.395 120.400 0.103 0.000 2.374 142 K HA 0.206 4.527 4.320 0.000 0.000 0.202 142 K C -0.435 176.198 176.600 0.055 0.000 1.040 142 K CA 0.037 56.368 56.287 0.074 0.000 1.085 142 K CB 0.943 33.475 32.500 0.054 0.000 0.873 142 K HN 0.612 nan 8.250 nan 0.000 0.539 143 E N 1.123 121.357 120.200 0.058 0.000 2.227 143 E HA 0.249 4.599 4.350 0.000 0.000 0.268 143 E C -1.164 175.463 176.600 0.045 0.000 0.990 143 E CA -0.952 55.476 56.400 0.047 0.000 0.856 143 E CB 1.670 31.399 29.700 0.047 0.000 1.159 143 E HN -0.146 nan 8.360 nan 0.000 0.401 144 L N 2.432 123.677 121.223 0.037 0.000 2.265 144 L HA 0.237 4.577 4.340 0.000 0.000 0.289 144 L C -1.185 175.704 176.870 0.033 0.000 1.033 144 L CA -0.587 54.273 54.840 0.034 0.000 0.814 144 L CB 1.258 43.334 42.059 0.028 0.000 1.203 144 L HN 0.244 nan 8.230 nan 0.000 0.423 145 V N 6.711 126.646 119.914 0.035 0.000 2.383 145 V HA 0.393 4.513 4.120 0.000 0.000 0.275 145 V C 0.151 176.262 176.094 0.029 0.000 1.036 145 V CA -0.547 61.774 62.300 0.034 0.000 0.889 145 V CB 1.157 33.004 31.823 0.040 0.000 0.985 145 V HN 0.561 nan 8.190 nan 0.000 0.459 146 L N 4.169 125.408 121.223 0.025 0.000 2.296 146 L HA 0.709 5.049 4.340 0.000 0.000 0.286 146 L C 0.683 177.566 176.870 0.021 0.000 1.023 146 L CA -0.344 54.509 54.840 0.022 0.000 0.812 146 L CB 1.713 43.784 42.059 0.019 0.000 1.223 146 L HN 0.726 nan 8.230 nan 0.000 0.421 147 A N 2.723 125.555 122.820 0.020 0.000 2.585 147 A HA 0.229 4.549 4.320 0.000 0.000 0.266 147 A C 0.662 178.255 177.584 0.015 0.000 1.178 147 A CA -0.421 51.626 52.037 0.018 0.000 0.966 147 A CB 0.086 19.098 19.000 0.020 0.000 1.170 147 A HN 0.712 nan 8.150 nan 0.000 0.558 148 K N 0.000 120.409 120.400 0.014 0.000 2.780 148 K HA 0.000 4.320 4.320 0.000 0.000 0.191 148 K CA 0.000 56.294 56.287 0.012 0.000 0.838 148 K CB 0.000 32.507 32.500 0.012 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543