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 1bwn_1_B DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKRLFL LTVHKLSYYK YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIXX XXXXXXEMEQ ISIIERFPYP DATA SEQUENCE FQVVYDEGPL YVFSPTEELR KRWIHQLKNV IRYNSDLVQK YHPCFWIDGQ DATA SEQUENCE YLCCSQTAKN AMGCQILEN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 A N 0.961 123.777 122.820 -0.006 0.000 2.299 3 A HA 0.780 5.100 4.320 0.000 0.000 0.332 3 A C -0.081 177.505 177.584 0.003 0.000 1.131 3 A CA -0.512 51.528 52.037 0.005 0.000 0.844 3 A CB 0.922 19.921 19.000 -0.002 0.000 1.251 3 A HN 1.707 nan 8.150 nan 0.000 0.486 4 V N 3.349 123.272 119.914 0.016 0.000 2.421 4 V HA -0.003 4.117 4.120 0.000 0.000 0.271 4 V C 1.375 177.463 176.094 -0.010 0.000 1.031 4 V CA 0.294 62.608 62.300 0.024 0.000 1.032 4 V CB -0.472 31.383 31.823 0.054 0.000 1.009 4 V HN 0.805 nan 8.190 nan 0.000 0.477 5 I N 4.181 124.729 120.570 -0.036 0.000 2.110 5 I HA -0.084 4.086 4.170 0.000 0.000 0.236 5 I C 0.901 176.939 176.117 -0.131 0.000 1.068 5 I CA 1.617 62.863 61.300 -0.091 0.000 1.333 5 I CB 0.059 37.984 38.000 -0.124 0.000 1.054 5 I HN 0.421 nan 8.210 nan 0.000 0.402 6 L N -0.686 120.426 121.223 -0.186 0.000 2.230 6 L HA 0.505 4.845 4.340 0.000 0.000 0.255 6 L C -0.618 176.351 176.870 0.165 0.000 1.039 6 L CA -0.600 54.121 54.840 -0.199 0.000 0.846 6 L CB 2.168 43.710 42.059 -0.861 0.000 1.419 6 L HN 0.075 nan 8.230 nan 0.000 0.435 7 E N 0.196 120.633 120.200 0.395 0.000 2.415 7 E HA 0.449 4.800 4.350 0.000 0.000 0.302 7 E C -1.976 174.854 176.600 0.383 0.000 0.907 7 E CA -0.147 56.529 56.400 0.459 0.000 0.798 7 E CB 1.888 31.722 29.700 0.223 0.000 1.315 7 E HN 0.578 nan 8.360 nan 0.000 0.396 8 S N 2.792 118.640 115.700 0.246 0.000 2.638 8 S HA 0.582 5.052 4.470 0.000 0.000 0.274 8 S C -0.987 173.373 174.600 -0.400 0.000 1.157 8 S CA -0.654 57.425 58.200 -0.202 0.000 0.826 8 S CB 1.130 63.980 63.200 -0.584 0.000 1.139 8 S HN 0.495 nan 8.310 nan 0.000 0.474 9 I N 2.160 122.456 120.570 -0.457 0.000 2.354 9 I HA 0.524 4.695 4.170 0.000 0.000 0.292 9 I C -1.379 174.538 176.117 -0.333 0.000 0.989 9 I CA -0.062 61.076 61.300 -0.271 0.000 1.188 9 I CB 0.640 38.547 38.000 -0.155 0.000 1.342 9 I HN 0.396 nan 8.210 nan 0.000 0.457 10 F N 5.679 125.655 119.950 0.043 0.000 2.640 10 F HA 0.552 5.079 4.527 0.001 0.000 0.324 10 F C -0.477 175.088 175.800 -0.391 0.000 1.077 10 F CA -0.976 56.922 58.000 -0.171 0.000 0.965 10 F CB 1.338 40.140 39.000 -0.331 0.000 1.351 10 F HN 0.097 nan 8.300 nan 0.000 0.487 11 L N 2.395 123.363 121.223 -0.426 0.000 2.325 11 L HA 0.616 4.956 4.340 0.000 0.000 0.279 11 L C -0.750 176.150 176.870 0.050 0.000 1.054 11 L CA -0.243 54.369 54.840 -0.379 0.000 0.804 11 L CB 0.934 42.618 42.059 -0.624 0.000 1.200 11 L HN 0.716 nan 8.230 nan 0.000 0.436 12 K N 3.708 124.152 120.400 0.072 0.000 2.523 12 K HA 0.542 4.863 4.320 0.000 0.000 0.257 12 K C -1.121 175.462 176.600 -0.028 0.000 0.932 12 K CA -0.949 55.410 56.287 0.120 0.000 0.812 12 K CB 1.547 34.071 32.500 0.040 0.000 1.326 12 K HN 0.544 nan 8.250 nan 0.000 0.433 13 R N 1.379 121.859 120.500 -0.033 0.000 2.490 13 R HA 0.166 4.506 4.340 0.000 0.000 0.278 13 R C -0.368 175.777 176.300 -0.258 0.000 1.069 13 R CA -0.251 55.577 56.100 -0.453 0.000 1.080 13 R CB 0.910 31.006 30.300 -0.341 0.000 1.030 13 R HN 0.937 nan 8.270 nan 0.000 0.491 14 S N 2.480 117.991 115.700 -0.315 0.000 2.552 14 S HA -0.053 4.417 4.470 0.000 0.000 0.289 14 S C 0.749 175.302 174.600 -0.080 0.000 1.304 14 S CA -0.264 57.847 58.200 -0.148 0.000 1.063 14 S CB 1.207 64.333 63.200 -0.124 0.000 0.848 14 S HN 0.747 nan 8.310 nan 0.000 0.499 15 Q N 0.789 120.568 119.800 -0.036 0.000 2.432 15 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 15 Q C 0.148 176.116 176.000 -0.053 0.000 0.945 15 Q CA 0.189 55.977 55.803 -0.025 0.000 0.924 15 Q CB -0.186 28.570 28.738 0.029 0.000 1.016 15 Q HN 0.864 nan 8.270 nan 0.000 0.503 16 Q N 0.024 119.797 119.800 -0.045 0.000 2.435 16 Q HA -0.247 4.093 4.340 0.000 0.000 0.312 16 Q C 0.030 175.993 176.000 -0.062 0.000 1.333 16 Q CA 0.378 56.152 55.803 -0.048 0.000 0.883 16 Q CB -0.663 28.049 28.738 -0.045 0.000 1.170 16 Q HN 0.252 nan 8.270 nan 0.000 0.443 17 K N -0.030 120.342 120.400 -0.047 0.000 2.555 17 K HA -0.009 4.311 4.320 0.000 0.000 0.193 17 K C -0.059 176.516 176.600 -0.042 0.000 1.032 17 K CA 0.741 56.997 56.287 -0.051 0.000 1.004 17 K CB 0.243 32.727 32.500 -0.027 0.000 0.804 17 K HN 0.119 nan 8.250 nan 0.000 0.496 18 K N 0.175 120.555 120.400 -0.033 0.000 2.345 18 K HA 0.187 4.507 4.320 0.000 0.000 0.255 18 K C 0.191 176.778 176.600 -0.022 0.000 0.934 18 K CA -0.483 55.788 56.287 -0.025 0.000 0.801 18 K CB 1.698 34.187 32.500 -0.018 0.000 1.137 18 K HN -0.164 nan 8.250 nan 0.000 0.424 19 K N 0.188 120.576 120.400 -0.019 0.000 2.228 19 K HA -0.198 4.122 4.320 0.000 0.000 0.205 19 K C 1.272 177.868 176.600 -0.006 0.000 1.045 19 K CA 2.019 58.299 56.287 -0.011 0.000 0.931 19 K CB -0.413 32.082 32.500 -0.008 0.000 0.727 19 K HN 0.669 nan 8.250 nan 0.000 0.458 20 T N -0.294 114.256 114.554 -0.008 0.000 2.896 20 T HA -0.034 4.317 4.350 0.000 0.000 0.263 20 T C 1.157 175.853 174.700 -0.007 0.000 1.050 20 T CA 0.109 62.205 62.100 -0.006 0.000 1.140 20 T CB -0.224 68.641 68.868 -0.007 0.000 0.877 20 T HN -0.007 nan 8.240 nan 0.000 0.457 21 S N 4.036 119.730 115.700 -0.011 0.000 2.593 21 S HA 0.149 4.619 4.470 0.000 0.000 0.300 21 S C -1.906 172.686 174.600 -0.013 0.000 1.267 21 S CA -0.752 57.439 58.200 -0.015 0.000 1.065 21 S CB 0.227 63.415 63.200 -0.020 0.000 0.807 21 S HN 0.434 nan 8.310 nan 0.000 0.499 22 P HA 0.297 nan 4.420 nan 0.000 0.278 22 P C -0.800 176.480 177.300 -0.033 0.000 1.266 22 P CA -0.828 62.264 63.100 -0.015 0.000 0.807 22 P CB 0.559 32.252 31.700 -0.011 0.000 1.094 23 L N 2.336 123.539 121.223 -0.032 0.000 2.261 23 L HA 0.368 4.708 4.340 0.000 0.000 0.289 23 L C 0.222 177.018 176.870 -0.124 0.000 1.059 23 L CA 0.159 54.952 54.840 -0.079 0.000 0.816 23 L CB -1.011 41.023 42.059 -0.041 0.000 1.191 23 L HN 0.535 nan 8.230 nan 0.000 0.431 24 N N 2.285 120.839 118.700 -0.243 0.000 2.732 24 N HA 0.495 5.235 4.740 0.000 0.000 0.259 24 N C -1.530 173.664 175.510 -0.528 0.000 1.402 24 N CA -0.828 52.086 53.050 -0.226 0.000 0.829 24 N CB 1.215 39.678 38.487 -0.039 0.000 1.495 24 N HN 0.164 nan 8.380 nan 0.000 0.511 25 F N 0.054 119.946 119.950 -0.097 0.000 2.495 25 F HA 0.551 5.079 4.527 0.000 0.000 0.327 25 F C 0.178 175.910 175.800 -0.112 0.000 1.103 25 F CA -0.534 57.383 58.000 -0.139 0.000 0.949 25 F CB 1.846 40.707 39.000 -0.231 0.000 1.142 25 F HN 0.166 nan 8.300 nan 0.000 0.457 26 K N 1.990 122.403 120.400 0.021 0.000 2.469 26 K HA 0.427 4.747 4.320 0.000 0.000 0.254 26 K C -1.123 175.460 176.600 -0.028 0.000 0.939 26 K CA -1.157 55.132 56.287 0.004 0.000 0.812 26 K CB 2.937 35.438 32.500 0.001 0.000 1.301 26 K HN 0.462 nan 8.250 nan 0.000 0.433 27 K N 2.005 122.386 120.400 -0.032 0.000 2.205 27 K HA 0.317 4.638 4.320 0.000 0.000 0.279 27 K C -0.296 176.325 176.600 0.035 0.000 1.027 27 K CA -0.303 55.943 56.287 -0.067 0.000 0.932 27 K CB 0.742 33.227 32.500 -0.026 0.000 1.032 27 K HN 0.303 nan 8.250 nan 0.000 0.466 28 R N 2.129 122.676 120.500 0.077 0.000 2.707 28 R HA 0.328 4.668 4.340 0.000 0.000 0.272 28 R C -1.451 174.946 176.300 0.161 0.000 1.011 28 R CA -1.224 54.941 56.100 0.110 0.000 0.893 28 R CB 1.104 31.384 30.300 -0.033 0.000 1.233 28 R HN 0.396 nan 8.270 nan 0.000 0.464 29 L N 2.040 123.361 121.223 0.163 0.000 2.281 29 L HA 0.453 4.793 4.340 0.000 0.000 0.285 29 L C -1.173 175.828 176.870 0.219 0.000 1.074 29 L CA 0.152 55.092 54.840 0.165 0.000 0.817 29 L CB 0.087 42.269 42.059 0.205 0.000 1.168 29 L HN 0.371 nan 8.230 nan 0.000 0.434 30 F N 5.520 125.558 119.950 0.147 0.000 2.443 30 F HA 0.593 5.121 4.527 0.000 0.000 0.335 30 F C -0.210 175.850 175.800 0.433 0.000 1.104 30 F CA -0.425 57.745 58.000 0.284 0.000 1.013 30 F CB 1.452 40.507 39.000 0.092 0.000 1.136 30 F HN 0.265 nan 8.300 nan 0.000 0.470 31 L N 4.489 126.104 121.223 0.652 0.000 2.362 31 L HA 0.572 4.912 4.340 0.000 0.000 0.271 31 L C -1.427 175.777 176.870 0.556 0.000 1.002 31 L CA -1.158 54.020 54.840 0.564 0.000 0.818 31 L CB 2.203 44.490 42.059 0.380 0.000 1.298 31 L HN 0.364 nan 8.230 nan 0.000 0.420 32 L N 2.912 124.379 121.223 0.406 0.000 2.343 32 L HA 0.645 4.985 4.340 0.000 0.000 0.278 32 L C 0.020 176.944 176.870 0.091 0.000 0.996 32 L CA 0.180 55.164 54.840 0.240 0.000 0.831 32 L CB 1.588 43.668 42.059 0.036 0.000 1.232 32 L HN 0.766 nan 8.230 nan 0.000 0.413 33 T N 1.109 115.713 114.554 0.084 0.000 2.804 33 T HA 0.438 4.789 4.350 0.000 0.000 0.272 33 T C 0.891 175.554 174.700 -0.062 0.000 0.986 33 T CA -0.177 61.923 62.100 -0.000 0.000 0.999 33 T CB 0.973 69.847 68.868 0.010 0.000 1.307 33 T HN 0.184 nan 8.240 nan 0.000 0.586 34 V N 0.943 120.733 119.914 -0.207 0.000 2.591 34 V HA -0.029 4.092 4.120 0.000 0.000 0.249 34 V C 2.354 178.295 176.094 -0.256 0.000 1.053 34 V CA 1.423 63.547 62.300 -0.292 0.000 1.068 34 V CB -0.983 30.583 31.823 -0.428 0.000 0.689 34 V HN 0.831 nan 8.190 nan 0.000 0.462 35 H N -0.002 119.098 119.070 0.051 0.000 2.486 35 H HA 0.293 4.849 4.556 0.000 0.000 0.287 35 H C 0.566 175.927 175.328 0.054 0.000 1.010 35 H CA 0.477 56.555 56.048 0.049 0.000 1.324 35 H CB 0.341 30.129 29.762 0.043 0.000 1.446 35 H HN 0.380 nan 8.280 nan 0.000 0.537 36 K N 0.693 121.176 120.400 0.139 0.000 2.508 36 K HA 0.336 4.656 4.320 0.000 0.000 0.260 36 K C -1.259 175.429 176.600 0.147 0.000 0.949 36 K CA -1.131 55.229 56.287 0.123 0.000 0.834 36 K CB 2.888 35.452 32.500 0.107 0.000 1.365 36 K HN -0.104 nan 8.250 nan 0.000 0.437 37 L N 1.286 122.602 121.223 0.155 0.000 2.295 37 L HA 0.369 4.709 4.340 0.000 0.000 0.281 37 L C -0.984 176.004 176.870 0.196 0.000 1.018 37 L CA 0.168 55.162 54.840 0.258 0.000 0.841 37 L CB 1.253 43.482 42.059 0.283 0.000 1.218 37 L HN 0.576 nan 8.230 nan 0.000 0.424 38 S N 3.759 119.579 115.700 0.199 0.000 2.621 38 S HA 0.808 5.279 4.470 0.000 0.000 0.302 38 S C -1.257 173.305 174.600 -0.065 0.000 1.093 38 S CA -0.356 57.818 58.200 -0.043 0.000 1.017 38 S CB 1.490 64.671 63.200 -0.032 0.000 1.077 38 S HN 0.541 nan 8.310 nan 0.000 0.517 39 Y N -1.019 118.967 120.300 -0.525 0.000 2.562 39 Y HA 0.836 5.387 4.550 0.000 0.000 0.345 39 Y C -1.776 173.758 175.900 -0.610 0.000 1.045 39 Y CA -1.371 56.338 58.100 -0.651 0.000 1.028 39 Y CB 0.660 38.332 38.460 -1.312 0.000 1.297 39 Y HN 0.563 nan 8.280 nan 0.000 0.463 40 Y N -0.123 120.147 120.300 -0.049 0.000 2.615 40 Y HA 0.449 4.999 4.550 0.000 0.000 0.341 40 Y C -0.243 175.694 175.900 0.061 0.000 1.089 40 Y CA -1.859 56.238 58.100 -0.005 0.000 1.049 40 Y CB 1.657 40.127 38.460 0.018 0.000 1.296 40 Y HN 0.513 nan 8.280 nan 0.000 0.470 41 K N 1.056 121.603 120.400 0.244 0.000 2.401 41 K HA 0.058 4.378 4.320 0.000 0.000 0.278 41 K C -1.415 175.335 176.600 0.250 0.000 1.018 41 K CA -0.065 56.339 56.287 0.194 0.000 0.981 41 K CB 0.362 32.938 32.500 0.127 0.000 0.933 41 K HN 0.712 nan 8.250 nan 0.000 0.477 42 Y N 3.083 123.449 120.300 0.110 0.000 2.341 42 Y HA 0.072 4.622 4.550 0.000 0.000 0.340 42 Y C -0.277 175.694 175.900 0.118 0.000 0.997 42 Y CA -1.079 57.086 58.100 0.109 0.000 1.149 42 Y CB 0.840 39.374 38.460 0.124 0.000 1.171 42 Y HN 0.484 nan 8.280 nan 0.000 0.494 43 D N 6.441 126.538 120.400 -0.506 0.000 2.453 43 D HA -0.031 4.609 4.640 0.000 0.000 0.223 43 D C 0.727 176.635 176.300 -0.653 0.000 1.183 43 D CA 0.048 53.817 54.000 -0.384 0.000 0.933 43 D CB -0.227 40.427 40.800 -0.245 0.000 1.038 43 D HN 0.648 nan 8.370 nan 0.000 0.513 44 F N 3.895 123.524 119.950 -0.535 0.000 2.075 44 F HA -0.181 4.346 4.527 0.000 0.000 0.297 44 F C 1.832 177.544 175.800 -0.148 0.000 1.113 44 F CA 1.376 59.203 58.000 -0.289 0.000 1.218 44 F CB 0.257 39.278 39.000 0.035 0.000 0.984 44 F HN 0.254 nan 8.300 nan 0.000 0.472 45 E N 0.837 120.946 120.200 -0.153 0.000 2.021 45 E HA -0.249 4.101 4.350 0.000 0.000 0.200 45 E C 2.308 178.743 176.600 -0.275 0.000 1.015 45 E CA 1.844 58.108 56.400 -0.227 0.000 0.824 45 E CB -0.657 29.019 29.700 -0.041 0.000 0.762 45 E HN 0.485 nan 8.360 nan 0.000 0.454 46 R N -0.360 120.018 120.500 -0.204 0.000 2.285 46 R HA -0.013 4.327 4.340 0.000 0.000 0.213 46 R C 1.125 177.301 176.300 -0.206 0.000 1.068 46 R CA 0.603 56.598 56.100 -0.174 0.000 1.004 46 R CB -0.249 29.971 30.300 -0.134 0.000 0.873 46 R HN 0.297 nan 8.270 nan 0.000 0.467 47 G N 2.354 110.971 108.800 -0.304 0.000 2.338 47 G HA2 -0.330 3.630 3.960 0.000 0.000 0.296 47 G HA3 -0.330 3.630 3.960 0.000 0.000 0.296 47 G C -0.205 174.612 174.900 -0.138 0.000 1.040 47 G CA 0.833 45.806 45.100 -0.213 0.000 1.004 47 G HN 0.507 nan 8.290 nan 0.000 0.509 48 R N -2.060 118.271 120.500 -0.282 0.000 2.766 48 R HA 0.682 5.022 4.340 0.000 0.000 0.270 48 R C -0.121 176.100 176.300 -0.131 0.000 1.035 48 R CA -1.298 54.733 56.100 -0.114 0.000 0.911 48 R CB 1.077 31.324 30.300 -0.089 0.000 1.243 48 R HN 0.088 nan 8.270 nan 0.000 0.460 49 R N 0.167 120.660 120.500 -0.013 0.000 2.570 49 R HA 0.153 4.493 4.340 0.000 0.000 0.277 49 R C 0.046 176.320 176.300 -0.042 0.000 1.039 49 R CA 1.031 57.114 56.100 -0.029 0.000 1.065 49 R CB 0.911 31.095 30.300 -0.192 0.000 0.964 49 R HN 0.765 nan 8.270 nan 0.000 0.428 50 G N 0.946 109.767 108.800 0.037 0.000 2.782 50 G HA2 0.145 4.105 3.960 0.000 0.000 0.201 50 G HA3 0.145 4.105 3.960 0.000 0.000 0.201 50 G C -0.845 174.146 174.900 0.153 0.000 1.374 50 G CA -0.564 44.572 45.100 0.059 0.000 1.039 50 G HN 0.640 nan 8.290 nan 0.000 0.576 51 S N -0.261 115.519 115.700 0.134 0.000 2.549 51 S HA 0.225 4.695 4.470 0.000 0.000 0.283 51 S C 0.170 174.870 174.600 0.166 0.000 1.320 51 S CA -0.484 57.797 58.200 0.136 0.000 1.058 51 S CB 1.265 64.499 63.200 0.056 0.000 0.882 51 S HN 0.598 nan 8.310 nan 0.000 0.498 52 K N 1.454 121.918 120.400 0.106 0.000 2.447 52 K HA 0.049 4.370 4.320 0.000 0.000 0.281 52 K C 0.346 176.755 176.600 -0.318 0.000 1.031 52 K CA -0.199 55.890 56.287 -0.329 0.000 1.019 52 K CB 0.319 32.581 32.500 -0.396 0.000 0.918 52 K HN 0.474 nan 8.250 nan 0.000 0.476 53 K N 2.004 122.125 120.400 -0.464 0.000 2.365 53 K HA 0.192 4.512 4.320 0.000 0.000 0.195 53 K C 0.506 176.736 176.600 -0.617 0.000 1.079 53 K CA 0.391 56.474 56.287 -0.340 0.000 0.979 53 K CB 1.277 33.724 32.500 -0.089 0.000 0.929 53 K HN 0.823 nan 8.250 nan 0.000 0.523 54 G N -0.501 107.551 108.800 -1.246 0.000 2.576 54 G HA2 0.467 4.428 3.960 0.000 0.000 0.290 54 G HA3 0.467 4.428 3.960 0.000 0.000 0.290 54 G C -1.444 172.785 174.900 -1.119 0.000 1.442 54 G CA -0.229 44.045 45.100 -1.376 0.000 0.792 54 G HN -0.084 nan 8.290 nan 0.000 0.491 55 S N -1.389 113.971 115.700 -0.565 0.000 2.567 55 S HA 0.766 5.236 4.470 0.000 0.000 0.270 55 S C -1.673 172.815 174.600 -0.186 0.000 1.152 55 S CA -0.583 57.437 58.200 -0.301 0.000 0.835 55 S CB 1.285 64.347 63.200 -0.229 0.000 1.115 55 S HN 0.702 nan 8.310 nan 0.000 0.459 56 I N 2.392 122.882 120.570 -0.134 0.000 2.586 56 I HA 0.274 4.444 4.170 0.000 0.000 0.288 56 I C -1.365 174.723 176.117 -0.049 0.000 1.147 56 I CA -0.752 60.434 61.300 -0.189 0.000 1.047 56 I CB 2.151 39.928 38.000 -0.371 0.000 1.244 56 I HN 0.471 nan 8.210 nan 0.000 0.429 57 D N 4.967 125.367 120.400 0.000 0.000 2.417 57 D HA 0.069 4.710 4.640 0.000 0.000 0.250 57 D C 1.272 177.616 176.300 0.073 0.000 1.166 57 D CA 0.061 54.093 54.000 0.054 0.000 0.881 57 D CB 2.172 43.010 40.800 0.064 0.000 1.164 57 D HN 0.192 nan 8.370 nan 0.000 0.467 58 V N 3.413 123.385 119.914 0.097 0.000 2.324 58 V HA -0.277 3.844 4.120 0.000 0.000 0.250 58 V C 2.325 178.476 176.094 0.095 0.000 1.060 58 V CA 2.198 64.556 62.300 0.097 0.000 1.042 58 V CB -0.514 31.373 31.823 0.105 0.000 0.650 58 V HN 0.701 nan 8.190 nan 0.000 0.450 59 E N 0.413 120.675 120.200 0.103 0.000 2.418 59 E HA -0.209 4.142 4.350 0.000 0.000 0.197 59 E C 1.656 178.311 176.600 0.091 0.000 1.026 59 E CA 0.903 57.359 56.400 0.093 0.000 0.862 59 E CB -0.203 29.550 29.700 0.089 0.000 0.799 59 E HN 0.593 nan 8.360 nan 0.000 0.518 60 K N 0.660 121.124 120.400 0.106 0.000 2.444 60 K HA 0.188 4.508 4.320 0.000 0.000 0.193 60 K C 0.361 177.062 176.600 0.169 0.000 1.024 60 K CA 0.003 56.370 56.287 0.133 0.000 1.077 60 K CB 0.272 32.873 32.500 0.169 0.000 0.833 60 K HN 0.158 nan 8.250 nan 0.000 0.517 61 I N 1.849 122.503 120.570 0.141 0.000 2.441 61 I HA -0.064 4.106 4.170 0.000 0.000 0.287 61 I C 1.636 177.817 176.117 0.107 0.000 1.049 61 I CA 0.065 61.454 61.300 0.149 0.000 1.381 61 I CB 1.510 39.579 38.000 0.114 0.000 1.409 61 I HN 0.081 nan 8.210 nan 0.000 0.523 62 T N 1.125 115.744 114.554 0.109 0.000 2.990 62 T HA 0.154 4.504 4.350 0.000 0.000 0.249 62 T C 0.292 175.027 174.700 0.058 0.000 1.039 62 T CA -0.162 61.982 62.100 0.074 0.000 1.036 62 T CB 0.215 69.125 68.868 0.071 0.000 0.994 62 T HN 0.585 nan 8.240 nan 0.000 0.489 63 C N 1.236 120.582 119.300 0.076 0.000 2.989 63 C HA 0.689 5.149 4.460 0.000 0.000 0.397 63 C C -1.635 173.402 174.990 0.077 0.000 1.022 63 C CA -0.558 58.492 59.018 0.054 0.000 1.232 63 C CB 0.869 28.651 27.740 0.070 0.000 1.638 63 C HN 0.345 nan 8.230 nan 0.000 0.534 64 V N 6.589 126.528 119.914 0.042 0.000 2.444 64 V HA 0.769 4.890 4.120 0.000 0.000 0.294 64 V C -0.307 175.806 176.094 0.031 0.000 1.022 64 V CA -0.093 62.260 62.300 0.088 0.000 0.850 64 V CB 1.537 33.410 31.823 0.083 0.000 0.992 64 V HN 0.883 nan 8.190 nan 0.000 0.426 65 E N 1.202 121.456 120.200 0.091 0.000 2.447 65 E HA 0.439 4.790 4.350 0.000 0.000 0.279 65 E C -0.505 176.177 176.600 0.136 0.000 1.053 65 E CA -0.503 55.914 56.400 0.027 0.000 0.840 65 E CB 2.342 31.985 29.700 -0.096 0.000 1.409 65 E HN 0.746 nan 8.360 nan 0.000 0.461 66 T N -1.748 112.865 114.554 0.098 0.000 2.788 66 T HA 0.601 4.951 4.350 0.000 0.000 0.287 66 T C 0.464 175.228 174.700 0.106 0.000 1.007 66 T CA -0.554 61.611 62.100 0.107 0.000 1.005 66 T CB 0.611 69.516 68.868 0.061 0.000 1.012 66 T HN 0.153 nan 8.240 nan 0.000 0.530 67 V N 0.056 119.968 119.914 -0.004 0.000 3.040 67 V HA 0.438 4.558 4.120 0.000 0.000 0.312 67 V C -0.053 175.928 176.094 -0.189 0.000 1.115 67 V CA -1.186 60.998 62.300 -0.193 0.000 0.998 67 V CB 2.286 33.786 31.823 -0.537 0.000 1.042 67 V HN 0.860 nan 8.190 nan 0.000 0.433 68 V N 4.606 124.354 119.914 -0.278 0.000 2.439 68 V HA 0.212 4.332 4.120 0.000 0.000 0.271 68 V C -2.057 174.037 176.094 -0.000 0.000 1.040 68 V CA -1.333 60.901 62.300 -0.110 0.000 1.002 68 V CB 1.335 33.119 31.823 -0.065 0.000 1.000 68 V HN 0.775 nan 8.190 nan 0.000 0.477 69 P HA -0.016 nan 4.420 nan 0.000 0.263 69 P C 0.068 177.563 177.300 0.326 0.000 1.175 69 P CA 0.246 63.519 63.100 0.289 0.000 0.761 69 P CB 0.372 32.192 31.700 0.200 0.000 0.794 70 E N 2.468 122.887 120.200 0.366 0.000 2.481 70 E HA -0.121 4.229 4.350 0.000 0.000 0.263 70 E C 1.303 177.973 176.600 0.116 0.000 0.992 70 E CA 0.094 56.604 56.400 0.184 0.000 0.938 70 E CB 0.479 30.217 29.700 0.063 0.000 0.933 70 E HN 0.313 nan 8.360 nan 0.000 0.453 71 K N 2.107 122.552 120.400 0.075 0.000 2.002 71 K HA -0.144 4.176 4.320 0.000 0.000 0.209 71 K C 0.318 176.935 176.600 0.028 0.000 1.048 71 K CA 1.517 57.834 56.287 0.049 0.000 0.930 71 K CB -0.152 32.367 32.500 0.032 0.000 0.714 71 K HN 0.446 nan 8.250 nan 0.000 0.438 72 N N 0.816 119.518 118.700 0.003 0.000 2.644 72 N HA 0.145 4.886 4.740 0.000 0.000 0.313 72 N C -2.747 172.739 175.510 -0.041 0.000 1.863 72 N CA -1.016 52.026 53.050 -0.014 0.000 0.918 72 N CB 0.860 39.336 38.487 -0.018 0.000 1.320 72 N HN 0.033 nan 8.380 nan 0.000 0.490 73 P HA -0.070 nan 4.420 nan 0.000 0.266 73 P C -2.558 174.680 177.300 -0.104 0.000 1.162 73 P CA -0.313 62.737 63.100 -0.083 0.000 0.758 73 P CB 0.116 31.793 31.700 -0.039 0.000 0.774 74 P HA 0.159 nan 4.420 nan 0.000 0.276 74 P C -1.730 175.492 177.300 -0.131 0.000 1.252 74 P CA -1.856 61.159 63.100 -0.142 0.000 0.802 74 P CB -0.472 31.115 31.700 -0.189 0.000 1.035 75 P HA -0.316 nan 4.420 nan 0.000 0.222 75 P C 1.455 178.693 177.300 -0.103 0.000 1.147 75 P CA 2.229 65.278 63.100 -0.086 0.000 0.958 75 P CB -0.370 31.286 31.700 -0.074 0.000 0.788 76 E N 0.338 120.465 120.200 -0.122 0.000 2.187 76 E HA -0.233 4.118 4.350 0.000 0.000 0.199 76 E C 1.328 177.857 176.600 -0.118 0.000 1.004 76 E CA 1.364 57.698 56.400 -0.110 0.000 0.813 76 E CB -0.390 29.227 29.700 -0.138 0.000 0.736 76 E HN 0.285 nan 8.360 nan 0.000 0.468 77 R N 0.437 120.832 120.500 -0.175 0.000 2.652 77 R HA 0.233 4.573 4.340 0.000 0.000 0.372 77 R C -0.046 176.202 176.300 -0.086 0.000 1.104 77 R CA -0.226 55.789 56.100 -0.141 0.000 1.072 77 R CB 0.618 30.774 30.300 -0.240 0.000 1.367 77 R HN 0.252 nan 8.270 nan 0.000 0.577 78 Q N 0.342 120.091 119.800 -0.085 0.000 2.166 78 Q HA 0.446 4.786 4.340 0.000 0.000 0.226 78 Q C 0.310 176.283 176.000 -0.045 0.000 0.989 78 Q CA -0.656 55.120 55.803 -0.046 0.000 0.966 78 Q CB 1.469 30.185 28.738 -0.037 0.000 1.173 78 Q HN 0.041 nan 8.270 nan 0.000 0.509 89 M N 0.851 120.447 119.600 -0.006 0.000 2.748 89 M HA 0.054 4.534 4.480 0.000 0.000 0.241 89 M C 1.808 178.097 176.300 -0.018 0.000 1.080 89 M CA 1.149 56.442 55.300 -0.012 0.000 1.068 89 M CB -0.072 32.517 32.600 -0.018 0.000 1.536 89 M HN 0.652 nan 8.290 nan 0.000 0.540 90 E N 0.356 120.548 120.200 -0.012 0.000 2.035 90 E HA -0.352 3.998 4.350 0.000 0.000 0.204 90 E C 1.724 178.314 176.600 -0.015 0.000 1.025 90 E CA 2.183 58.574 56.400 -0.014 0.000 0.835 90 E CB -0.345 29.354 29.700 -0.001 0.000 0.764 90 E HN 0.728 nan 8.360 nan 0.000 0.457 91 Q N -0.030 119.771 119.800 0.002 0.000 2.268 91 Q HA -0.219 4.122 4.340 0.000 0.000 0.213 91 Q C 2.166 178.171 176.000 0.008 0.000 0.995 91 Q CA 2.133 57.945 55.803 0.015 0.000 0.901 91 Q CB -0.128 28.628 28.738 0.030 0.000 0.921 91 Q HN 0.469 nan 8.270 nan 0.000 0.421 92 I N -0.550 120.014 120.570 -0.011 0.000 3.172 92 I HA -0.120 4.051 4.170 0.000 0.000 0.278 92 I C 2.465 178.537 176.117 -0.074 0.000 1.174 92 I CA 0.698 61.983 61.300 -0.025 0.000 1.445 92 I CB -0.047 37.941 38.000 -0.019 0.000 1.175 92 I HN 0.223 nan 8.210 nan 0.000 0.447 93 S N 1.436 117.084 115.700 -0.086 0.000 2.368 93 S HA -0.192 4.278 4.470 0.000 0.000 0.225 93 S C 2.086 176.543 174.600 -0.239 0.000 1.030 93 S CA 0.917 59.032 58.200 -0.141 0.000 0.999 93 S CB -0.778 62.361 63.200 -0.102 0.000 0.844 93 S HN 0.423 nan 8.310 nan 0.000 0.459 94 I N 1.727 122.194 120.570 -0.172 0.000 2.657 94 I HA -0.061 4.109 4.170 0.000 0.000 0.261 94 I C 1.629 177.593 176.117 -0.255 0.000 1.212 94 I CA 1.433 62.618 61.300 -0.192 0.000 1.453 94 I CB -0.075 37.885 38.000 -0.066 0.000 1.092 94 I HN 0.573 nan 8.210 nan 0.000 0.452 95 I N -3.891 116.568 120.570 -0.184 0.000 3.947 95 I HA 0.254 4.425 4.170 0.000 0.000 0.327 95 I C 0.772 176.899 176.117 0.016 0.000 1.519 95 I CA -0.071 61.226 61.300 -0.005 0.000 1.122 95 I CB 0.130 38.177 38.000 0.079 0.000 1.146 95 I HN 0.015 nan 8.210 nan 0.000 0.442 96 E N 1.083 121.115 120.200 -0.281 0.000 2.467 96 E HA 0.310 4.660 4.350 0.000 0.000 0.213 96 E C 0.222 176.656 176.600 -0.277 0.000 0.823 96 E CA -0.224 56.106 56.400 -0.116 0.000 1.233 96 E CB 1.106 30.760 29.700 -0.077 0.000 1.233 96 E HN 0.325 nan 8.360 nan 0.000 0.585 97 R N 0.841 120.940 120.500 -0.669 0.000 2.343 97 R HA 0.417 4.757 4.340 0.000 0.000 0.320 97 R C -1.461 174.320 176.300 -0.866 0.000 0.956 97 R CA -0.334 55.444 56.100 -0.536 0.000 0.836 97 R CB 0.811 30.925 30.300 -0.310 0.000 1.151 97 R HN -0.129 nan 8.270 nan 0.000 0.450 98 F N 5.168 125.052 119.950 -0.110 0.000 2.716 98 F HA 0.359 4.886 4.527 0.000 0.000 0.354 98 F C -1.921 173.826 175.800 -0.088 0.000 1.168 98 F CA -1.867 56.098 58.000 -0.057 0.000 1.045 98 F CB 2.216 41.263 39.000 0.077 0.000 1.311 98 F HN 0.401 nan 8.300 nan 0.000 0.477 99 P HA 0.159 nan 4.420 nan 0.000 0.310 99 P C -0.962 176.287 177.300 -0.085 0.000 1.351 99 P CA 0.022 62.995 63.100 -0.212 0.000 1.116 99 P CB 0.566 32.019 31.700 -0.412 0.000 1.589 100 Y N 2.403 122.880 120.300 0.295 0.000 2.587 100 Y HA 0.417 4.967 4.550 0.000 0.000 0.328 100 Y C -2.400 173.547 175.900 0.078 0.000 0.980 100 Y CA -4.476 53.732 58.100 0.180 0.000 1.272 100 Y CB 0.327 38.876 38.460 0.148 0.000 1.094 100 Y HN -0.041 nan 8.280 nan 0.000 0.503 101 P HA 0.310 nan 4.420 nan 0.000 0.285 101 P C -0.790 176.506 177.300 -0.006 0.000 1.259 101 P CA -0.194 62.706 63.100 -0.334 0.000 0.794 101 P CB 1.189 32.619 31.700 -0.451 0.000 0.940 102 F N -0.109 119.663 119.950 -0.297 0.000 2.631 102 F HA 0.740 5.267 4.527 0.000 0.000 0.328 102 F C -0.614 175.138 175.800 -0.080 0.000 1.067 102 F CA -1.408 56.499 58.000 -0.155 0.000 0.969 102 F CB 1.392 40.306 39.000 -0.143 0.000 1.332 102 F HN 0.352 nan 8.300 nan 0.000 0.490 103 Q N 0.817 120.733 119.800 0.194 0.000 2.372 103 Q HA 0.745 5.086 4.340 0.000 0.000 0.273 103 Q C -2.252 173.810 176.000 0.104 0.000 1.078 103 Q CA -1.111 54.740 55.803 0.080 0.000 0.806 103 Q CB 2.624 31.487 28.738 0.209 0.000 1.332 103 Q HN 0.676 nan 8.270 nan 0.000 0.435 104 V N 2.746 122.664 119.914 0.007 0.000 2.326 104 V HA 0.327 4.447 4.120 0.000 0.000 0.281 104 V C -0.424 175.758 176.094 0.146 0.000 1.015 104 V CA -0.705 61.649 62.300 0.090 0.000 0.823 104 V CB 1.434 33.294 31.823 0.063 0.000 1.009 104 V HN 0.678 nan 8.190 nan 0.000 0.436 105 V N 6.874 126.894 119.914 0.176 0.000 2.407 105 V HA 0.605 4.726 4.120 0.000 0.000 0.278 105 V C -0.326 175.936 176.094 0.280 0.000 1.037 105 V CA -0.413 62.011 62.300 0.206 0.000 0.900 105 V CB 0.829 32.738 31.823 0.142 0.000 0.983 105 V HN 0.877 nan 8.190 nan 0.000 0.459 106 Y N 1.509 121.819 120.300 0.018 0.000 2.818 106 Y HA 0.580 5.130 4.550 0.000 0.000 0.322 106 Y C 0.940 176.847 175.900 0.012 0.000 1.323 106 Y CA -1.609 56.505 58.100 0.024 0.000 1.090 106 Y CB -0.108 38.370 38.460 0.031 0.000 1.328 106 Y HN 0.485 nan 8.280 nan 0.000 0.482 107 D N 0.207 120.549 120.400 -0.098 0.000 2.192 107 D HA -0.289 4.351 4.640 0.000 0.000 0.189 107 D C 1.165 177.234 176.300 -0.384 0.000 1.007 107 D CA 2.428 56.315 54.000 -0.189 0.000 0.859 107 D CB -0.613 40.141 40.800 -0.077 0.000 0.936 107 D HN 0.811 nan 8.370 nan 0.000 0.447 108 E N 0.635 120.379 120.200 -0.761 0.000 2.204 108 E HA 0.189 4.539 4.350 0.000 0.000 0.194 108 E C 1.435 177.686 176.600 -0.581 0.000 0.989 108 E CA 0.890 56.889 56.400 -0.669 0.000 0.824 108 E CB -0.066 29.256 29.700 -0.629 0.000 0.756 108 E HN 0.504 nan 8.360 nan 0.000 0.477 109 G N 1.293 109.684 108.800 -0.682 0.000 2.278 109 G HA2 -0.061 3.899 3.960 0.000 0.000 0.265 109 G HA3 -0.061 3.899 3.960 0.000 0.000 0.265 109 G C -3.087 171.689 174.900 -0.207 0.000 1.329 109 G CA -0.820 44.080 45.100 -0.333 0.000 1.017 109 G HN -0.069 nan 8.290 nan 0.000 0.472 110 P HA 0.519 nan 4.420 nan 0.000 0.293 110 P C -0.654 176.415 177.300 -0.385 0.000 1.300 110 P CA -0.385 62.575 63.100 -0.234 0.000 0.792 110 P CB 1.527 33.002 31.700 -0.375 0.000 0.925 111 L N 5.636 126.743 121.223 -0.194 0.000 2.264 111 L HA 0.436 4.777 4.340 0.000 0.000 0.289 111 L C -1.236 175.432 176.870 -0.336 0.000 1.044 111 L CA -0.615 54.108 54.840 -0.194 0.000 0.807 111 L CB 0.045 42.080 42.059 -0.040 0.000 1.192 111 L HN 0.172 nan 8.230 nan 0.000 0.425 112 Y N 4.978 125.272 120.300 -0.011 0.000 2.425 112 Y HA 0.510 5.060 4.550 0.000 0.000 0.347 112 Y C 0.042 175.827 175.900 -0.191 0.000 0.976 112 Y CA -0.703 57.373 58.100 -0.039 0.000 1.190 112 Y CB 1.060 39.676 38.460 0.259 0.000 1.136 112 Y HN 0.364 nan 8.280 nan 0.000 0.517 113 V N 5.020 124.605 119.914 -0.549 0.000 2.513 113 V HA 0.466 4.586 4.120 0.000 0.000 0.299 113 V C -0.660 174.917 176.094 -0.861 0.000 1.035 113 V CA -1.109 60.689 62.300 -0.836 0.000 0.889 113 V CB 1.391 32.115 31.823 -1.833 0.000 0.988 113 V HN 0.335 nan 8.190 nan 0.000 0.440 114 F N 1.586 121.327 119.950 -0.350 0.000 2.482 114 F HA 0.602 5.129 4.527 0.000 0.000 0.331 114 F C 0.525 176.393 175.800 0.112 0.000 1.115 114 F CA -0.509 57.461 58.000 -0.049 0.000 0.955 114 F CB 2.026 41.076 39.000 0.083 0.000 1.136 114 F HN 0.423 nan 8.300 nan 0.000 0.452 115 S N 3.763 119.675 115.700 0.354 0.000 2.578 115 S HA 0.439 4.909 4.470 0.000 0.000 0.283 115 S C -1.664 173.177 174.600 0.401 0.000 1.195 115 S CA -1.747 56.777 58.200 0.540 0.000 1.050 115 S CB 1.287 64.764 63.200 0.461 0.000 1.012 115 S HN 0.413 nan 8.310 nan 0.000 0.511 116 P HA 0.114 nan 4.420 nan 0.000 0.235 116 P C 0.229 177.559 177.300 0.050 0.000 1.177 116 P CA 0.496 63.560 63.100 -0.059 0.000 0.785 116 P CB -0.037 31.550 31.700 -0.188 0.000 0.885 117 T N -4.595 110.184 114.554 0.374 0.000 2.883 117 T HA 0.388 4.738 4.350 0.000 0.000 0.301 117 T C 0.711 175.749 174.700 0.564 0.000 1.158 117 T CA -0.536 61.926 62.100 0.603 0.000 1.007 117 T CB 2.229 71.278 68.868 0.302 0.000 1.186 117 T HN -0.363 nan 8.240 nan 0.000 0.499 118 E N 0.583 120.863 120.200 0.134 0.000 2.051 118 E HA -0.128 4.223 4.350 0.000 0.000 0.192 118 E C 1.911 178.518 176.600 0.012 0.000 0.991 118 E CA 1.725 58.039 56.400 -0.144 0.000 0.799 118 E CB -0.066 29.450 29.700 -0.307 0.000 0.748 118 E HN 0.809 nan 8.360 nan 0.000 0.449 119 E N 0.278 120.507 120.200 0.049 0.000 2.058 119 E HA -0.230 4.121 4.350 0.000 0.000 0.194 119 E C 2.158 178.825 176.600 0.112 0.000 0.997 119 E CA 1.010 57.442 56.400 0.054 0.000 0.801 119 E CB -0.235 29.497 29.700 0.052 0.000 0.746 119 E HN 0.308 nan 8.360 nan 0.000 0.450 120 L N 0.542 121.888 121.223 0.206 0.000 2.017 120 L HA -0.195 4.145 4.340 0.000 0.000 0.208 120 L C 3.058 180.145 176.870 0.363 0.000 1.073 120 L CA 1.587 56.631 54.840 0.340 0.000 0.745 120 L CB -0.403 41.915 42.059 0.431 0.000 0.894 120 L HN 0.201 nan 8.230 nan 0.000 0.432 121 R N 0.691 121.332 120.500 0.236 0.000 2.097 121 R HA -0.289 4.051 4.340 0.000 0.000 0.236 121 R C 2.387 178.647 176.300 -0.067 0.000 1.135 121 R CA 2.417 58.530 56.100 0.023 0.000 0.934 121 R CB -0.295 30.038 30.300 0.055 0.000 0.846 121 R HN 0.226 nan 8.270 nan 0.000 0.431 122 K N 0.087 120.477 120.400 -0.018 0.000 2.103 122 K HA -0.207 4.113 4.320 0.000 0.000 0.207 122 K C 2.260 178.849 176.600 -0.017 0.000 1.048 122 K CA 1.692 57.957 56.287 -0.037 0.000 0.930 122 K CB -0.123 32.356 32.500 -0.036 0.000 0.716 122 K HN 0.142 nan 8.250 nan 0.000 0.444 123 R N -0.598 119.913 120.500 0.018 0.000 2.081 123 R HA -0.133 4.207 4.340 0.000 0.000 0.235 123 R C 1.898 178.168 176.300 -0.050 0.000 1.131 123 R CA 2.153 58.239 56.100 -0.023 0.000 0.960 123 R CB -0.293 30.019 30.300 0.020 0.000 0.856 123 R HN 0.338 nan 8.270 nan 0.000 0.436 124 W N 0.670 121.909 121.300 -0.102 0.000 2.378 124 W HA -0.064 4.596 4.660 0.000 0.000 0.313 124 W C 1.923 178.313 176.519 -0.215 0.000 1.197 124 W CA 1.038 58.292 57.345 -0.152 0.000 1.304 124 W CB -0.369 28.933 29.460 -0.265 0.000 1.148 124 W HN 0.009 nan 8.180 nan 0.000 0.494 125 I N -0.557 119.916 120.570 -0.161 0.000 2.185 125 I HA -0.422 3.748 4.170 0.000 0.000 0.246 125 I C 2.287 178.377 176.117 -0.045 0.000 1.088 125 I CA 2.253 63.475 61.300 -0.128 0.000 1.347 125 I CB -1.187 36.722 38.000 -0.151 0.000 1.041 125 I HN 0.150 nan 8.210 nan 0.000 0.415 126 H N 0.763 119.761 119.070 -0.119 0.000 2.353 126 H HA -0.152 4.404 4.556 0.000 0.000 0.300 126 H C 2.337 177.593 175.328 -0.121 0.000 1.090 126 H CA 1.534 57.516 56.048 -0.110 0.000 1.327 126 H CB 0.202 29.902 29.762 -0.103 0.000 1.383 126 H HN 0.197 nan 8.280 nan 0.000 0.508 127 Q N 0.065 119.871 119.800 0.010 0.000 2.230 127 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 127 Q C 2.526 178.464 176.000 -0.103 0.000 0.963 127 Q CA 0.699 56.454 55.803 -0.079 0.000 0.866 127 Q CB 0.064 28.692 28.738 -0.183 0.000 0.931 127 Q HN 0.542 nan 8.270 nan 0.000 0.452 128 L N 0.473 121.658 121.223 -0.064 0.000 1.973 128 L HA -0.203 4.137 4.340 0.000 0.000 0.208 128 L C 2.360 179.192 176.870 -0.064 0.000 1.073 128 L CA 1.069 55.904 54.840 -0.008 0.000 0.746 128 L CB -0.452 41.653 42.059 0.076 0.000 0.891 128 L HN 0.094 nan 8.230 nan 0.000 0.433 129 K N 0.283 120.619 120.400 -0.107 0.000 2.032 129 K HA -0.238 4.082 4.320 0.000 0.000 0.218 129 K C 1.789 178.266 176.600 -0.204 0.000 1.054 129 K CA 1.801 57.992 56.287 -0.159 0.000 0.941 129 K CB -1.119 31.248 32.500 -0.221 0.000 0.720 129 K HN 0.295 nan 8.250 nan 0.000 0.449 130 N N 0.740 119.294 118.700 -0.244 0.000 2.137 130 N HA -0.149 4.592 4.740 0.000 0.000 0.190 130 N C 1.823 177.197 175.510 -0.227 0.000 1.017 130 N CA 1.580 54.477 53.050 -0.254 0.000 0.859 130 N CB -0.517 37.847 38.487 -0.205 0.000 1.002 130 N HN 0.283 nan 8.380 nan 0.000 0.428 131 V N -0.397 119.429 119.914 -0.148 0.000 2.719 131 V HA 0.023 4.144 4.120 0.000 0.000 0.252 131 V C 1.706 177.749 176.094 -0.085 0.000 1.065 131 V CA 1.115 63.354 62.300 -0.103 0.000 1.086 131 V CB -0.779 31.012 31.823 -0.054 0.000 0.700 131 V HN 0.384 nan 8.190 nan 0.000 0.467 132 I N -0.431 120.085 120.570 -0.091 0.000 3.883 132 I HA 0.230 4.400 4.170 0.000 0.000 0.326 132 I C 2.383 178.439 176.117 -0.102 0.000 1.283 132 I CA 0.297 61.566 61.300 -0.052 0.000 1.161 132 I CB -0.434 37.556 38.000 -0.017 0.000 1.012 132 I HN 0.236 nan 8.210 nan 0.000 0.421 133 R N 1.329 121.676 120.500 -0.256 0.000 2.127 133 R HA -0.177 4.164 4.340 0.000 0.000 0.238 133 R C 0.590 176.750 176.300 -0.233 0.000 1.134 133 R CA 1.689 57.575 56.100 -0.356 0.000 0.975 133 R CB -0.843 29.109 30.300 -0.581 0.000 0.865 133 R HN 0.442 nan 8.270 nan 0.000 0.447 134 Y N 0.968 121.266 120.300 -0.003 0.000 2.571 134 Y HA 0.339 4.890 4.550 0.000 0.000 0.275 134 Y C -0.033 175.874 175.900 0.013 0.000 1.179 134 Y CA -1.612 56.491 58.100 0.004 0.000 1.242 134 Y CB -0.509 37.955 38.460 0.006 0.000 1.126 134 Y HN 0.001 nan 8.280 nan 0.000 0.524 135 N N 0.105 118.881 118.700 0.127 0.000 2.297 135 N HA -0.025 4.715 4.740 0.000 0.000 0.232 135 N C 1.177 176.736 175.510 0.083 0.000 1.311 135 N CA 0.785 53.890 53.050 0.093 0.000 0.897 135 N CB 0.707 39.230 38.487 0.061 0.000 1.137 135 N HN 0.161 nan 8.380 nan 0.000 0.449 136 S N -1.540 114.199 115.700 0.065 0.000 2.511 136 S HA 0.055 4.525 4.470 0.000 0.000 0.214 136 S C 0.471 175.096 174.600 0.040 0.000 0.997 136 S CA -0.115 58.115 58.200 0.050 0.000 0.908 136 S CB 0.386 63.612 63.200 0.043 0.000 0.803 136 S HN 0.582 nan 8.310 nan 0.000 0.504 137 D N 1.404 121.830 120.400 0.042 0.000 2.696 137 D HA 0.273 4.913 4.640 0.000 0.000 0.269 137 D C -0.284 176.037 176.300 0.035 0.000 1.319 137 D CA -0.461 53.561 54.000 0.037 0.000 0.826 137 D CB -0.267 40.555 40.800 0.038 0.000 1.086 137 D HN 0.293 nan 8.370 nan 0.000 0.481 138 L N 1.082 122.324 121.223 0.031 0.000 2.499 138 L HA 0.134 4.474 4.340 0.000 0.000 0.273 138 L C 0.805 177.684 176.870 0.016 0.000 1.195 138 L CA -0.401 54.450 54.840 0.020 0.000 0.882 138 L CB 0.806 42.868 42.059 0.005 0.000 1.133 138 L HN -0.043 nan 8.230 nan 0.000 0.483 139 V N 1.217 121.141 119.914 0.017 0.000 2.617 139 V HA 0.282 4.402 4.120 0.000 0.000 0.298 139 V C 0.370 176.466 176.094 0.003 0.000 1.048 139 V CA -0.644 61.666 62.300 0.017 0.000 0.964 139 V CB 1.543 33.385 31.823 0.033 0.000 1.004 139 V HN 0.867 nan 8.190 nan 0.000 0.466 140 Q N 1.513 121.315 119.800 0.003 0.000 2.188 140 Q HA 0.272 4.612 4.340 0.000 0.000 0.212 140 Q C -0.594 175.416 176.000 0.017 0.000 0.846 140 Q CA -0.204 55.596 55.803 -0.005 0.000 0.989 140 Q CB 0.601 29.334 28.738 -0.008 0.000 1.114 140 Q HN 0.925 nan 8.270 nan 0.000 0.488 141 K N 0.263 120.681 120.400 0.031 0.000 2.375 141 K HA 0.630 4.950 4.320 0.000 0.000 0.249 141 K C -0.846 175.809 176.600 0.091 0.000 0.942 141 K CA -0.883 55.424 56.287 0.032 0.000 0.806 141 K CB 1.500 33.979 32.500 -0.034 0.000 1.227 141 K HN -0.002 nan 8.250 nan 0.000 0.430 142 Y N -2.176 117.984 120.300 -0.234 0.000 2.741 142 Y HA 0.382 4.932 4.550 0.000 0.000 0.339 142 Y C -1.828 173.827 175.900 -0.407 0.000 1.226 142 Y CA -1.206 56.741 58.100 -0.255 0.000 1.072 142 Y CB 1.111 39.515 38.460 -0.094 0.000 1.331 142 Y HN 0.699 nan 8.280 nan 0.000 0.453 143 H N 2.721 121.446 119.070 -0.575 0.000 2.556 143 H HA 0.275 4.832 4.556 0.000 0.000 0.310 143 H C -2.181 172.706 175.328 -0.736 0.000 1.057 143 H CA -1.937 53.710 56.048 -0.668 0.000 1.264 143 H CB 1.931 31.351 29.762 -0.570 0.000 1.404 143 H HN 0.498 nan 8.280 nan 0.000 0.462 144 P HA -0.047 nan 4.420 nan 0.000 0.226 144 P C 0.286 177.477 177.300 -0.181 0.000 1.153 144 P CA 0.536 63.401 63.100 -0.391 0.000 0.777 144 P CB 0.275 31.804 31.700 -0.284 0.000 0.794 145 C N -1.649 117.580 119.300 -0.119 0.000 2.711 145 C HA 0.531 4.991 4.460 0.000 0.000 0.410 145 C C 0.523 175.457 174.990 -0.094 0.000 1.553 145 C CA -0.735 58.188 59.018 -0.159 0.000 1.759 145 C CB -0.232 27.498 27.740 -0.017 0.000 2.077 145 C HN -0.027 nan 8.230 nan 0.000 0.483 146 F N 0.001 119.994 119.950 0.072 0.000 2.375 146 F HA 0.357 4.885 4.527 0.000 0.000 0.333 146 F C 0.099 176.004 175.800 0.175 0.000 1.104 146 F CA -0.158 57.830 58.000 -0.019 0.000 1.149 146 F CB 0.434 39.289 39.000 -0.241 0.000 1.190 146 F HN 0.641 nan 8.300 nan 0.000 0.533 147 W N 5.519 126.981 121.300 0.270 0.000 2.365 147 W HA 0.611 5.271 4.660 0.000 0.000 0.316 147 W C -1.221 175.284 176.519 -0.023 0.000 1.164 147 W CA -0.760 56.467 57.345 -0.197 0.000 1.204 147 W CB 1.023 30.037 29.460 -0.745 0.000 1.213 147 W HN 0.400 nan 8.180 nan 0.000 0.539 148 I N 5.599 125.782 120.570 -0.644 0.000 2.793 148 I HA 0.139 4.309 4.170 0.000 0.000 0.295 148 I C -0.325 175.473 176.117 -0.532 0.000 1.610 148 I CA -0.405 60.694 61.300 -0.334 0.000 0.986 148 I CB 1.599 39.537 38.000 -0.103 0.000 1.402 148 I HN 0.677 nan 8.210 nan 0.000 0.500 149 D N 4.411 124.663 120.400 -0.246 0.000 3.044 149 D HA -0.210 4.430 4.640 0.000 0.000 0.223 149 D C 0.924 177.058 176.300 -0.276 0.000 1.191 149 D CA 2.208 56.098 54.000 -0.183 0.000 0.881 149 D CB -1.005 39.707 40.800 -0.146 0.000 1.115 149 D HN 1.463 nan 8.370 nan 0.000 0.408 150 G N -0.654 107.768 108.800 -0.631 0.000 3.134 150 G HA2 -0.145 3.816 3.960 0.000 0.000 0.195 150 G HA3 -0.145 3.816 3.960 0.000 0.000 0.195 150 G C -0.072 174.205 174.900 -1.038 0.000 1.054 150 G CA 0.335 45.109 45.100 -0.543 0.000 0.828 150 G HN 0.591 nan 8.290 nan 0.000 0.462 151 Q N -0.668 118.429 119.800 -1.171 0.000 2.456 151 Q HA 0.661 5.001 4.340 0.000 0.000 0.283 151 Q C -1.191 174.246 176.000 -0.938 0.000 1.084 151 Q CA -1.294 53.910 55.803 -0.999 0.000 0.801 151 Q CB 1.618 30.128 28.738 -0.379 0.000 1.434 151 Q HN 0.096 nan 8.270 nan 0.000 0.419 152 Y N 2.316 122.322 120.300 -0.489 0.000 2.559 152 Y HA 0.008 4.558 4.550 0.000 0.000 0.344 152 Y C 1.157 176.994 175.900 -0.105 0.000 1.257 152 Y CA 0.054 58.041 58.100 -0.188 0.000 1.839 152 Y CB -0.598 37.778 38.460 -0.140 0.000 1.648 152 Y HN 0.682 nan 8.280 nan 0.000 0.445 153 L N 0.474 121.717 121.223 0.033 0.000 2.391 153 L HA -0.471 3.870 4.340 0.000 0.000 0.219 153 L C 2.096 179.006 176.870 0.068 0.000 1.093 153 L CA 1.570 56.432 54.840 0.038 0.000 0.792 153 L CB -1.060 41.041 42.059 0.071 0.000 0.888 153 L HN 0.704 nan 8.230 nan 0.000 0.443 154 C N -2.469 116.903 119.300 0.121 0.000 2.684 154 C HA 0.052 4.512 4.460 0.000 0.000 0.283 154 C C 2.706 177.740 174.990 0.074 0.000 1.346 154 C CA 0.013 59.075 59.018 0.074 0.000 1.707 154 C CB -1.117 26.647 27.740 0.040 0.000 2.137 154 C HN 0.697 nan 8.230 nan 0.000 0.544 155 C N 0.726 120.109 119.300 0.139 0.000 2.626 155 C HA 0.481 4.941 4.460 0.000 0.000 0.266 155 C C 1.836 176.885 174.990 0.099 0.000 1.317 155 C CA 0.355 59.438 59.018 0.108 0.000 1.716 155 C CB -1.783 26.061 27.740 0.173 0.000 1.819 155 C HN 0.795 nan 8.230 nan 0.000 0.578 156 S N -0.188 115.567 115.700 0.091 0.000 3.011 156 S HA -0.237 4.233 4.470 0.000 0.000 0.278 156 S C 0.687 175.321 174.600 0.056 0.000 1.300 156 S CA 1.424 59.650 58.200 0.042 0.000 1.248 156 S CB -1.247 61.965 63.200 0.019 0.000 1.517 156 S HN 0.918 nan 8.310 nan 0.000 0.685 157 Q N -0.031 119.850 119.800 0.136 0.000 3.159 157 Q HA 0.125 4.465 4.340 0.000 0.000 0.197 157 Q C 1.314 177.390 176.000 0.126 0.000 1.171 157 Q CA 1.235 57.135 55.803 0.161 0.000 1.232 157 Q CB -0.015 28.870 28.738 0.246 0.000 1.363 157 Q HN 0.659 nan 8.270 nan 0.000 0.699 158 T N -3.836 110.824 114.554 0.176 0.000 3.516 158 T HA 0.640 4.990 4.350 0.000 0.000 0.300 158 T C -0.639 174.246 174.700 0.308 0.000 0.995 158 T CA -0.209 61.990 62.100 0.165 0.000 0.982 158 T CB 0.347 69.273 68.868 0.096 0.000 1.199 158 T HN 0.601 nan 8.240 nan 0.000 0.481 159 A N 0.746 123.819 122.820 0.423 0.000 2.465 159 A HA 0.633 4.953 4.320 0.000 0.000 0.292 159 A C 0.791 178.516 177.584 0.236 0.000 1.041 159 A CA -0.834 51.387 52.037 0.307 0.000 0.718 159 A CB 1.317 20.420 19.000 0.172 0.000 1.266 159 A HN 0.144 nan 8.150 nan 0.000 0.403 160 K N 0.839 121.038 120.400 -0.335 0.000 2.144 160 K HA -0.209 4.112 4.320 0.000 0.000 0.209 160 K C 0.686 177.291 176.600 0.009 0.000 1.047 160 K CA 2.049 57.917 56.287 -0.698 0.000 0.927 160 K CB 0.035 32.006 32.500 -0.881 0.000 0.716 160 K HN 0.631 nan 8.250 nan 0.000 0.454 161 N N -0.063 118.646 118.700 0.014 0.000 2.314 161 N HA 0.098 4.838 4.740 0.000 0.000 0.200 161 N C -0.833 174.763 175.510 0.143 0.000 1.135 161 N CA -0.039 53.046 53.050 0.059 0.000 0.835 161 N CB 0.354 38.827 38.487 -0.023 0.000 0.989 161 N HN 0.155 nan 8.380 nan 0.000 0.478 162 A N 0.682 123.654 122.820 0.253 0.000 2.531 162 A HA 0.072 4.392 4.320 0.000 0.000 0.236 162 A C 0.799 178.543 177.584 0.267 0.000 1.062 162 A CA -0.293 51.891 52.037 0.244 0.000 0.760 162 A CB -0.083 19.108 19.000 0.320 0.000 0.995 162 A HN 0.476 nan 8.150 nan 0.000 0.501 163 M N 2.945 122.653 119.600 0.180 0.000 2.252 163 M HA 0.285 4.765 4.480 0.000 0.000 0.329 163 M C 0.784 177.082 176.300 -0.003 0.000 1.101 163 M CA 0.629 55.991 55.300 0.104 0.000 1.117 163 M CB 0.142 32.767 32.600 0.041 0.000 1.563 163 M HN 0.812 nan 8.290 nan 0.000 0.445 164 G N 3.755 112.422 108.800 -0.222 0.000 2.202 164 G HA2 0.126 4.087 3.960 0.000 0.000 0.251 164 G HA3 0.126 4.087 3.960 0.000 0.000 0.251 164 G C 0.815 175.366 174.900 -0.582 0.000 1.219 164 G CA -0.251 44.415 45.100 -0.724 0.000 0.943 164 G HN 1.179 nan 8.290 nan 0.000 0.465 165 C N 1.387 120.192 119.300 -0.824 0.000 2.551 165 C HA 0.471 4.931 4.460 0.000 0.000 0.284 165 C C 0.428 175.259 174.990 -0.266 0.000 1.329 165 C CA -0.723 58.090 59.018 -0.343 0.000 1.683 165 C CB -1.756 25.865 27.740 -0.199 0.000 1.730 165 C HN 0.635 nan 8.230 nan 0.000 0.591 166 Q N -0.064 119.558 119.800 -0.297 0.000 2.482 166 Q HA 0.659 5.000 4.340 0.000 0.000 0.286 166 Q C -1.040 174.976 176.000 0.027 0.000 1.007 166 Q CA -0.500 55.212 55.803 -0.152 0.000 0.801 166 Q CB 1.860 30.453 28.738 -0.242 0.000 1.455 166 Q HN 0.527 nan 8.270 nan 0.000 0.398 167 I N 1.444 122.058 120.570 0.074 0.000 2.385 167 I HA 0.679 4.849 4.170 0.000 0.000 0.294 167 I C -1.674 174.514 176.117 0.119 0.000 0.988 167 I CA -0.693 60.660 61.300 0.089 0.000 1.265 167 I CB 0.805 38.822 38.000 0.029 0.000 1.388 167 I HN 0.602 nan 8.210 nan 0.000 0.480 168 L N 7.158 128.409 121.223 0.048 0.000 2.406 168 L HA 0.522 4.862 4.340 0.000 0.000 0.272 168 L C -0.026 176.811 176.870 -0.055 0.000 0.980 168 L CA 0.286 55.083 54.840 -0.072 0.000 0.831 168 L CB 1.693 43.604 42.059 -0.246 0.000 1.253 168 L HN 0.844 nan 8.230 nan 0.000 0.406 169 E N 2.341 122.506 120.200 -0.059 0.000 2.306 169 E HA 0.287 4.637 4.350 0.000 0.000 0.201 169 E C -0.279 176.286 176.600 -0.058 0.000 0.874 169 E CA -0.186 56.188 56.400 -0.044 0.000 0.972 169 E CB 0.515 30.197 29.700 -0.031 0.000 0.957 169 E HN 0.749 nan 8.360 nan 0.000 0.492 170 N N 0.000 118.655 118.700 -0.075 0.000 1.763 170 N HA 0.000 4.740 4.740 0.000 0.000 0.220 170 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 170 N CB 0.000 38.437 38.487 -0.083 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667