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_A DATA FIRST_RESID 2 DATA SEQUENCE AAVILESIFL KRSQQKKKTS PLNFKKRLFL LTVHKLSYYK YDFERGRRGS DATA SEQUENCE KKGSIDVEKI TCVETVVPEK NPPPERQIPR RGXXXSEMEQ 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 0.000 177.622 177.584 0.064 0.000 1.274 2 A CA 0.000 52.090 52.037 0.088 0.000 0.836 2 A CB 0.000 19.098 19.000 0.164 0.000 0.831 3 A N -0.209 122.642 122.820 0.052 0.000 2.466 3 A HA 0.513 4.835 4.320 0.004 0.000 0.238 3 A C 0.210 177.821 177.584 0.045 0.000 1.074 3 A CA 0.190 52.250 52.037 0.038 0.000 0.774 3 A CB -0.180 18.835 19.000 0.024 0.000 1.015 3 A HN 1.683 nan 8.150 nan 0.000 0.498 4 V N 3.608 123.546 119.914 0.040 0.000 2.432 4 V HA 0.093 4.215 4.120 0.004 0.000 0.271 4 V C 1.078 177.181 176.094 0.016 0.000 1.046 4 V CA 0.246 62.575 62.300 0.049 0.000 0.945 4 V CB 0.772 32.630 31.823 0.058 0.000 0.992 4 V HN 0.811 nan 8.190 nan 0.000 0.471 5 I N 4.643 125.206 120.570 -0.011 0.000 2.480 5 I HA 0.121 4.294 4.170 0.004 0.000 0.251 5 I C 0.454 176.491 176.117 -0.134 0.000 1.124 5 I CA 1.183 62.441 61.300 -0.071 0.000 1.444 5 I CB 0.172 38.113 38.000 -0.099 0.000 1.098 5 I HN 0.381 nan 8.210 nan 0.000 0.428 6 L N -0.306 120.813 121.223 -0.173 0.000 2.469 6 L HA 0.497 4.839 4.340 0.004 0.000 0.256 6 L C -0.969 175.944 176.870 0.071 0.000 1.006 6 L CA -0.588 54.101 54.840 -0.252 0.000 0.832 6 L CB 2.831 44.300 42.059 -0.985 0.000 1.421 6 L HN -0.040 nan 8.230 nan 0.000 0.410 7 E N 1.180 121.548 120.200 0.280 0.000 2.311 7 E HA 0.651 5.004 4.350 0.004 0.000 0.281 7 E C -1.953 174.861 176.600 0.357 0.000 0.905 7 E CA -0.229 56.414 56.400 0.404 0.000 0.778 7 E CB 2.176 31.998 29.700 0.204 0.000 1.240 7 E HN 0.596 nan 8.360 nan 0.000 0.410 8 S N 2.750 118.592 115.700 0.237 0.000 2.625 8 S HA 0.520 4.992 4.470 0.004 0.000 0.271 8 S C -0.969 173.423 174.600 -0.346 0.000 1.161 8 S CA -0.704 57.387 58.200 -0.181 0.000 0.820 8 S CB 0.968 63.776 63.200 -0.654 0.000 1.137 8 S HN 0.503 nan 8.310 nan 0.000 0.470 9 I N 2.201 122.551 120.570 -0.366 0.000 2.321 9 I HA 0.505 4.678 4.170 0.004 0.000 0.291 9 I C -1.300 174.739 176.117 -0.131 0.000 0.998 9 I CA -0.041 61.150 61.300 -0.181 0.000 1.227 9 I CB 0.503 38.455 38.000 -0.081 0.000 1.368 9 I HN 0.362 nan 8.210 nan 0.000 0.466 10 F N 5.631 125.602 119.950 0.035 0.000 2.640 10 F HA 0.567 5.097 4.527 0.004 0.000 0.324 10 F C -0.488 175.049 175.800 -0.439 0.000 1.077 10 F CA -1.121 56.750 58.000 -0.214 0.000 0.965 10 F CB 1.564 40.284 39.000 -0.466 0.000 1.351 10 F HN 0.115 nan 8.300 nan 0.000 0.487 11 L N 2.712 123.642 121.223 -0.489 0.000 2.296 11 L HA 0.579 4.921 4.340 0.004 0.000 0.286 11 L C -0.705 176.171 176.870 0.010 0.000 1.023 11 L CA -0.222 54.365 54.840 -0.421 0.000 0.812 11 L CB 0.754 42.350 42.059 -0.772 0.000 1.223 11 L HN 0.700 nan 8.230 nan 0.000 0.421 12 K N 3.964 124.406 120.400 0.071 0.000 2.395 12 K HA 0.633 4.955 4.320 0.004 0.000 0.247 12 K C -0.935 175.668 176.600 0.006 0.000 0.973 12 K CA -1.011 55.339 56.287 0.105 0.000 0.828 12 K CB 1.857 34.371 32.500 0.024 0.000 1.272 12 K HN 0.549 nan 8.250 nan 0.000 0.439 13 R N 0.932 121.409 120.500 -0.039 0.000 2.457 13 R HA 0.192 4.534 4.340 0.004 0.000 0.284 13 R C -0.443 175.709 176.300 -0.246 0.000 1.024 13 R CA -0.434 55.392 56.100 -0.456 0.000 1.025 13 R CB 1.140 31.212 30.300 -0.379 0.000 1.063 13 R HN 0.946 nan 8.270 nan 0.000 0.493 14 S N 2.220 117.750 115.700 -0.284 0.000 2.560 14 S HA -0.020 4.453 4.470 0.004 0.000 0.284 14 S C 0.650 175.205 174.600 -0.076 0.000 1.327 14 S CA -0.396 57.725 58.200 -0.132 0.000 1.055 14 S CB 1.273 64.406 63.200 -0.111 0.000 0.868 14 S HN 0.733 nan 8.310 nan 0.000 0.506 15 Q N 0.509 120.290 119.800 -0.032 0.000 2.451 15 Q HA 0.039 4.381 4.340 0.004 0.000 0.206 15 Q C -0.047 175.912 176.000 -0.068 0.000 0.947 15 Q CA 0.065 55.848 55.803 -0.034 0.000 0.937 15 Q CB -0.243 28.503 28.738 0.013 0.000 1.025 15 Q HN 0.808 nan 8.270 nan 0.000 0.511 16 Q N 0.178 119.946 119.800 -0.052 0.000 2.423 16 Q HA -0.264 4.079 4.340 0.004 0.000 0.332 16 Q C 0.294 176.253 176.000 -0.068 0.000 1.355 16 Q CA 0.405 56.176 55.803 -0.054 0.000 0.947 16 Q CB -0.715 27.992 28.738 -0.051 0.000 1.189 16 Q HN 0.297 nan 8.270 nan 0.000 0.418 17 K N 0.178 120.549 120.400 -0.048 0.000 2.211 17 K HA -0.039 4.284 4.320 0.004 0.000 0.203 17 K C 0.234 176.810 176.600 -0.040 0.000 1.050 17 K CA 0.946 57.204 56.287 -0.049 0.000 0.945 17 K CB 0.214 32.702 32.500 -0.021 0.000 0.732 17 K HN 0.223 nan 8.250 nan 0.000 0.451 18 K N 0.600 120.983 120.400 -0.028 0.000 2.123 18 K HA 0.111 4.433 4.320 0.004 0.000 0.259 18 K C 0.589 177.177 176.600 -0.020 0.000 0.960 18 K CA -0.443 55.832 56.287 -0.021 0.000 0.872 18 K CB 1.581 34.072 32.500 -0.014 0.000 1.079 18 K HN -0.085 nan 8.250 nan 0.000 0.440 19 K N 0.090 120.481 120.400 -0.015 0.000 2.113 19 K HA -0.175 4.148 4.320 0.004 0.000 0.208 19 K C 1.314 177.911 176.600 -0.004 0.000 1.047 19 K CA 2.192 58.474 56.287 -0.009 0.000 0.928 19 K CB -0.412 32.085 32.500 -0.005 0.000 0.716 19 K HN 0.650 nan 8.250 nan 0.000 0.446 20 T N -1.503 113.048 114.554 -0.005 0.000 3.085 20 T HA 0.073 4.425 4.350 0.004 0.000 0.263 20 T C 0.842 175.540 174.700 -0.004 0.000 1.127 20 T CA -0.122 61.976 62.100 -0.003 0.000 1.103 20 T CB -0.006 68.860 68.868 -0.004 0.000 0.921 20 T HN 0.083 nan 8.240 nan 0.000 0.510 21 S N 3.741 119.436 115.700 -0.008 0.000 2.562 21 S HA 0.342 4.814 4.470 0.004 0.000 0.281 21 S C -1.951 172.642 174.600 -0.011 0.000 1.333 21 S CA -1.007 57.186 58.200 -0.011 0.000 1.052 21 S CB 0.692 63.882 63.200 -0.017 0.000 0.884 21 S HN 0.397 nan 8.310 nan 0.000 0.506 22 P HA 0.299 nan 4.420 nan 0.000 0.278 22 P C -1.030 176.249 177.300 -0.036 0.000 1.258 22 P CA -0.777 62.314 63.100 -0.015 0.000 0.811 22 P CB 0.599 32.292 31.700 -0.012 0.000 1.063 23 L N 2.755 123.955 121.223 -0.037 0.000 2.302 23 L HA 0.328 4.671 4.340 0.004 0.000 0.285 23 L C 0.294 177.095 176.870 -0.116 0.000 1.090 23 L CA 0.159 54.946 54.840 -0.087 0.000 0.866 23 L CB -1.237 40.794 42.059 -0.047 0.000 1.244 23 L HN 0.494 nan 8.230 nan 0.000 0.435 24 N N 1.822 120.400 118.700 -0.203 0.000 2.774 24 N HA 0.504 5.247 4.740 0.004 0.000 0.264 24 N C -1.395 173.895 175.510 -0.368 0.000 1.415 24 N CA -0.845 52.131 53.050 -0.123 0.000 0.815 24 N CB 1.218 39.704 38.487 -0.002 0.000 1.514 24 N HN 0.104 nan 8.380 nan 0.000 0.523 25 F N -0.138 119.759 119.950 -0.089 0.000 2.508 25 F HA 0.560 5.090 4.527 0.005 0.000 0.325 25 F C 0.120 175.862 175.800 -0.095 0.000 1.090 25 F CA -0.573 57.355 58.000 -0.120 0.000 0.945 25 F CB 1.821 40.696 39.000 -0.209 0.000 1.156 25 F HN 0.167 nan 8.300 nan 0.000 0.463 26 K N 1.886 122.318 120.400 0.053 0.000 2.469 26 K HA 0.399 4.722 4.320 0.004 0.000 0.254 26 K C -1.049 175.547 176.600 -0.007 0.000 0.939 26 K CA -0.967 55.334 56.287 0.024 0.000 0.812 26 K CB 2.669 35.178 32.500 0.015 0.000 1.301 26 K HN 0.559 nan 8.250 nan 0.000 0.433 27 K N 2.559 122.953 120.400 -0.010 0.000 2.234 27 K HA 0.374 4.696 4.320 0.004 0.000 0.282 27 K C -0.060 176.581 176.600 0.069 0.000 1.039 27 K CA -0.606 55.660 56.287 -0.034 0.000 0.928 27 K CB 0.959 33.459 32.500 -0.000 0.000 1.039 27 K HN 0.272 nan 8.250 nan 0.000 0.470 28 R N 1.959 122.529 120.500 0.116 0.000 2.740 28 R HA 0.339 4.681 4.340 0.004 0.000 0.273 28 R C -1.160 175.246 176.300 0.176 0.000 0.998 28 R CA -1.227 54.952 56.100 0.132 0.000 0.900 28 R CB 1.251 31.540 30.300 -0.019 0.000 1.223 28 R HN 0.408 nan 8.270 nan 0.000 0.466 29 L N 1.957 123.283 121.223 0.172 0.000 2.281 29 L HA 0.426 4.768 4.340 0.004 0.000 0.285 29 L C -1.154 175.844 176.870 0.213 0.000 1.074 29 L CA 0.137 55.085 54.840 0.179 0.000 0.817 29 L CB 0.088 42.282 42.059 0.224 0.000 1.168 29 L HN 0.344 nan 8.230 nan 0.000 0.434 30 F N 5.613 125.653 119.950 0.150 0.000 2.421 30 F HA 0.583 5.112 4.527 0.003 0.000 0.337 30 F C -0.143 175.916 175.800 0.432 0.000 1.105 30 F CA -0.416 57.751 58.000 0.277 0.000 1.049 30 F CB 1.278 40.330 39.000 0.086 0.000 1.139 30 F HN 0.277 nan 8.300 nan 0.000 0.479 31 L N 4.298 125.904 121.223 0.639 0.000 2.354 31 L HA 0.677 5.020 4.340 0.004 0.000 0.269 31 L C -1.343 175.862 176.870 0.558 0.000 1.005 31 L CA -1.230 53.953 54.840 0.571 0.000 0.819 31 L CB 2.079 44.363 42.059 0.375 0.000 1.311 31 L HN 0.383 nan 8.230 nan 0.000 0.423 32 L N 2.068 123.530 121.223 0.398 0.000 2.356 32 L HA 0.727 5.070 4.340 0.004 0.000 0.277 32 L C 0.072 177.022 176.870 0.133 0.000 0.996 32 L CA 0.317 55.307 54.840 0.249 0.000 0.822 32 L CB 1.854 43.944 42.059 0.052 0.000 1.256 32 L HN 0.863 nan 8.230 nan 0.000 0.413 33 T N 0.654 115.295 114.554 0.145 0.000 2.807 33 T HA 0.401 4.753 4.350 0.004 0.000 0.277 33 T C 1.166 175.922 174.700 0.094 0.000 1.006 33 T CA -0.055 62.113 62.100 0.114 0.000 1.006 33 T CB 0.966 69.928 68.868 0.156 0.000 1.274 33 T HN 0.668 nan 8.240 nan 0.000 0.569 34 V N -1.293 118.662 119.914 0.069 0.000 2.913 34 V HA -0.037 4.085 4.120 0.004 0.000 0.260 34 V C 2.064 178.124 176.094 -0.056 0.000 1.098 34 V CA 1.274 63.569 62.300 -0.008 0.000 1.121 34 V CB -1.473 30.313 31.823 -0.061 0.000 0.714 34 V HN 0.858 nan 8.190 nan 0.000 0.487 35 H N 1.323 120.414 119.070 0.036 0.000 2.370 35 H HA 0.339 4.897 4.556 0.004 0.000 0.304 35 H C 0.484 175.835 175.328 0.037 0.000 1.055 35 H CA 1.082 57.150 56.048 0.033 0.000 1.373 35 H CB 0.501 30.282 29.762 0.031 0.000 1.423 35 H HN 0.504 nan 8.280 nan 0.000 0.533 36 K N 0.410 120.934 120.400 0.207 0.000 2.512 36 K HA 0.320 4.643 4.320 0.004 0.000 0.263 36 K C -1.484 175.216 176.600 0.167 0.000 0.966 36 K CA -0.997 55.373 56.287 0.139 0.000 0.851 36 K CB 2.751 35.309 32.500 0.098 0.000 1.395 36 K HN -0.124 nan 8.250 nan 0.000 0.440 37 L N 1.199 122.522 121.223 0.167 0.000 2.276 37 L HA 0.396 4.738 4.340 0.004 0.000 0.286 37 L C -1.157 175.838 176.870 0.209 0.000 1.024 37 L CA 0.362 55.373 54.840 0.284 0.000 0.826 37 L CB 1.284 43.550 42.059 0.345 0.000 1.211 37 L HN 0.560 nan 8.230 nan 0.000 0.422 38 S N 3.692 119.510 115.700 0.197 0.000 2.607 38 S HA 0.776 5.248 4.470 0.004 0.000 0.303 38 S C -1.366 173.150 174.600 -0.140 0.000 1.086 38 S CA -0.393 57.757 58.200 -0.083 0.000 0.995 38 S CB 1.528 64.643 63.200 -0.140 0.000 1.084 38 S HN 0.548 nan 8.310 nan 0.000 0.507 39 Y N -0.886 119.034 120.300 -0.633 0.000 2.492 39 Y HA 0.830 5.382 4.550 0.003 0.000 0.346 39 Y C -1.699 173.713 175.900 -0.814 0.000 0.997 39 Y CA -1.346 56.275 58.100 -0.798 0.000 1.025 39 Y CB 0.569 38.238 38.460 -1.318 0.000 1.263 39 Y HN 0.568 nan 8.280 nan 0.000 0.454 40 Y N 0.442 120.704 120.300 -0.063 0.000 2.605 40 Y HA 0.459 5.011 4.550 0.005 0.000 0.343 40 Y C -0.052 175.888 175.900 0.066 0.000 1.036 40 Y CA -1.710 56.386 58.100 -0.006 0.000 1.065 40 Y CB 1.817 40.292 38.460 0.026 0.000 1.288 40 Y HN 0.561 nan 8.280 nan 0.000 0.481 41 K N 1.119 121.659 120.400 0.233 0.000 2.401 41 K HA 0.040 4.362 4.320 0.004 0.000 0.278 41 K C -1.502 175.259 176.600 0.268 0.000 1.018 41 K CA 0.004 56.410 56.287 0.200 0.000 0.981 41 K CB 0.315 32.892 32.500 0.129 0.000 0.933 41 K HN 0.682 nan 8.250 nan 0.000 0.477 42 Y N 3.169 123.544 120.300 0.124 0.000 2.331 42 Y HA 0.131 4.684 4.550 0.004 0.000 0.338 42 Y C -0.621 175.360 175.900 0.135 0.000 0.976 42 Y CA -1.423 56.753 58.100 0.128 0.000 1.137 42 Y CB 1.073 39.621 38.460 0.145 0.000 1.172 42 Y HN 0.533 nan 8.280 nan 0.000 0.478 43 D N 6.107 126.195 120.400 -0.521 0.000 2.479 43 D HA -0.002 4.641 4.640 0.004 0.000 0.218 43 D C 0.680 176.631 176.300 -0.581 0.000 1.131 43 D CA -0.164 53.616 54.000 -0.365 0.000 0.916 43 D CB -0.337 40.327 40.800 -0.226 0.000 1.022 43 D HN 0.582 nan 8.370 nan 0.000 0.515 44 F N 3.669 123.288 119.950 -0.551 0.000 2.069 44 F HA -0.193 4.336 4.527 0.004 0.000 0.298 44 F C 1.842 177.535 175.800 -0.178 0.000 1.113 44 F CA 1.444 59.236 58.000 -0.347 0.000 1.214 44 F CB 0.189 39.185 39.000 -0.007 0.000 0.978 44 F HN 0.267 nan 8.300 nan 0.000 0.474 45 E N 0.675 120.910 120.200 0.059 0.000 2.068 45 E HA -0.284 4.069 4.350 0.004 0.000 0.207 45 E C 2.194 178.673 176.600 -0.202 0.000 1.032 45 E CA 2.021 58.378 56.400 -0.073 0.000 0.839 45 E CB -0.583 29.141 29.700 0.040 0.000 0.758 45 E HN 0.491 nan 8.360 nan 0.000 0.457 46 R N -0.493 119.905 120.500 -0.171 0.000 2.320 46 R HA 0.126 4.468 4.340 0.004 0.000 0.211 46 R C 0.871 177.061 176.300 -0.184 0.000 0.931 46 R CA 0.480 56.488 56.100 -0.153 0.000 1.071 46 R CB 0.132 30.366 30.300 -0.109 0.000 1.025 46 R HN 0.254 nan 8.270 nan 0.000 0.495 47 G N 2.525 111.158 108.800 -0.279 0.000 2.366 47 G HA2 -0.346 3.617 3.960 0.004 0.000 0.299 47 G HA3 -0.346 3.617 3.960 0.004 0.000 0.299 47 G C -0.216 174.613 174.900 -0.120 0.000 1.020 47 G CA 0.953 45.932 45.100 -0.201 0.000 1.026 47 G HN 0.505 nan 8.290 nan 0.000 0.512 48 R N -2.122 118.223 120.500 -0.258 0.000 2.766 48 R HA 0.693 5.036 4.340 0.004 0.000 0.270 48 R C -0.073 176.176 176.300 -0.086 0.000 1.035 48 R CA -1.174 54.875 56.100 -0.084 0.000 0.911 48 R CB 0.964 31.225 30.300 -0.065 0.000 1.243 48 R HN 0.222 nan 8.270 nan 0.000 0.460 49 R N 0.698 121.209 120.500 0.017 0.000 2.401 49 R HA 0.280 4.623 4.340 0.004 0.000 0.299 49 R C 0.004 176.290 176.300 -0.022 0.000 1.064 49 R CA 0.429 56.538 56.100 0.014 0.000 1.000 49 R CB 0.631 30.828 30.300 -0.172 0.000 0.973 49 R HN 0.740 nan 8.270 nan 0.000 0.438 50 G N 1.989 110.823 108.800 0.056 0.000 2.582 50 G HA2 0.143 4.106 3.960 0.004 0.000 0.232 50 G HA3 0.143 4.106 3.960 0.004 0.000 0.232 50 G C -0.797 174.183 174.900 0.135 0.000 1.458 50 G CA -0.583 44.554 45.100 0.063 0.000 1.062 50 G HN 0.749 nan 8.290 nan 0.000 0.566 51 S N -0.831 114.945 115.700 0.127 0.000 2.576 51 S HA 0.250 4.722 4.470 0.004 0.000 0.276 51 S C 0.099 174.814 174.600 0.192 0.000 1.339 51 S CA -0.513 57.769 58.200 0.136 0.000 1.039 51 S CB 1.312 64.550 63.200 0.063 0.000 0.902 51 S HN 0.642 nan 8.310 nan 0.000 0.516 52 K N 1.032 121.523 120.400 0.152 0.000 2.412 52 K HA 0.100 4.422 4.320 0.004 0.000 0.281 52 K C 0.498 176.941 176.600 -0.262 0.000 1.027 52 K CA -0.252 55.924 56.287 -0.185 0.000 0.989 52 K CB 0.363 32.707 32.500 -0.259 0.000 0.935 52 K HN 0.460 nan 8.250 nan 0.000 0.475 53 K N 1.987 122.130 120.400 -0.428 0.000 2.348 53 K HA 0.207 4.529 4.320 0.004 0.000 0.194 53 K C 0.396 176.631 176.600 -0.609 0.000 1.052 53 K CA 0.420 56.508 56.287 -0.331 0.000 1.004 53 K CB 1.291 33.749 32.500 -0.070 0.000 0.873 53 K HN 0.858 nan 8.250 nan 0.000 0.523 54 G N 0.262 108.371 108.800 -1.152 0.000 2.338 54 G HA2 0.359 4.322 3.960 0.004 0.000 0.295 54 G HA3 0.359 4.322 3.960 0.004 0.000 0.295 54 G C -1.435 172.782 174.900 -1.139 0.000 1.461 54 G CA -0.295 44.123 45.100 -1.137 0.000 0.817 54 G HN 0.058 nan 8.290 nan 0.000 0.556 55 S N -1.489 113.877 115.700 -0.557 0.000 2.587 55 S HA 0.804 5.277 4.470 0.004 0.000 0.269 55 S C -1.431 173.063 174.600 -0.177 0.000 1.154 55 S CA -0.867 57.149 58.200 -0.307 0.000 0.824 55 S CB 1.638 64.692 63.200 -0.243 0.000 1.118 55 S HN 1.018 nan 8.310 nan 0.000 0.462 56 I N 1.188 121.681 120.570 -0.129 0.000 2.569 56 I HA 0.360 4.533 4.170 0.004 0.000 0.290 56 I C -1.377 174.675 176.117 -0.108 0.000 1.088 56 I CA -0.640 60.514 61.300 -0.242 0.000 1.047 56 I CB 2.116 39.874 38.000 -0.405 0.000 1.237 56 I HN 0.601 nan 8.210 nan 0.000 0.421 57 D N 5.180 125.531 120.400 -0.082 0.000 2.348 57 D HA 0.082 4.725 4.640 0.004 0.000 0.253 57 D C 1.191 177.499 176.300 0.013 0.000 1.161 57 D CA -0.098 53.904 54.000 0.005 0.000 0.876 57 D CB 2.147 42.965 40.800 0.031 0.000 1.160 57 D HN 0.165 nan 8.370 nan 0.000 0.459 58 V N 2.990 122.927 119.914 0.039 0.000 2.469 58 V HA -0.267 3.855 4.120 0.004 0.000 0.251 58 V C 2.142 178.256 176.094 0.034 0.000 1.064 58 V CA 2.035 64.359 62.300 0.039 0.000 1.066 58 V CB -0.644 31.201 31.823 0.037 0.000 0.667 58 V HN 0.657 nan 8.190 nan 0.000 0.461 59 E N -0.124 120.095 120.200 0.031 0.000 2.482 59 E HA -0.136 4.216 4.350 0.004 0.000 0.196 59 E C 1.741 178.373 176.600 0.053 0.000 1.047 59 E CA 0.559 56.980 56.400 0.035 0.000 0.869 59 E CB -0.158 29.558 29.700 0.027 0.000 0.836 59 E HN 0.506 nan 8.360 nan 0.000 0.520 60 K N 0.603 121.043 120.400 0.066 0.000 2.404 60 K HA 0.222 4.544 4.320 0.004 0.000 0.194 60 K C 0.228 176.921 176.600 0.154 0.000 1.023 60 K CA -0.126 56.227 56.287 0.110 0.000 1.094 60 K CB 0.366 32.950 32.500 0.139 0.000 0.841 60 K HN 0.164 nan 8.250 nan 0.000 0.523 61 I N 1.729 122.368 120.570 0.115 0.000 2.496 61 I HA -0.062 4.110 4.170 0.004 0.000 0.285 61 I C 1.465 177.643 176.117 0.102 0.000 1.080 61 I CA 0.214 61.597 61.300 0.138 0.000 1.404 61 I CB 1.436 39.495 38.000 0.098 0.000 1.403 61 I HN 0.118 nan 8.210 nan 0.000 0.539 62 T N 0.877 115.497 114.554 0.109 0.000 2.985 62 T HA 0.197 4.549 4.350 0.004 0.000 0.254 62 T C 0.149 174.874 174.700 0.042 0.000 1.021 62 T CA -0.315 61.822 62.100 0.062 0.000 0.957 62 T CB 0.132 69.036 68.868 0.059 0.000 1.047 62 T HN 0.604 nan 8.240 nan 0.000 0.511 63 C N 0.629 119.965 119.300 0.061 0.000 3.279 63 C HA 0.659 5.121 4.460 0.004 0.000 0.386 63 C C -1.987 173.040 174.990 0.061 0.000 1.081 63 C CA -0.481 58.557 59.018 0.033 0.000 1.192 63 C CB 1.053 28.817 27.740 0.040 0.000 1.552 63 C HN 0.313 nan 8.230 nan 0.000 0.559 64 V N 6.251 126.177 119.914 0.020 0.000 2.524 64 V HA 0.704 4.827 4.120 0.004 0.000 0.297 64 V C -0.635 175.451 176.094 -0.013 0.000 1.035 64 V CA -0.204 62.130 62.300 0.057 0.000 0.867 64 V CB 1.625 33.488 31.823 0.067 0.000 1.004 64 V HN 0.888 nan 8.190 nan 0.000 0.426 65 E N 1.391 121.615 120.200 0.040 0.000 2.460 65 E HA 0.494 4.846 4.350 0.004 0.000 0.277 65 E C -0.351 176.326 176.600 0.127 0.000 1.010 65 E CA -0.670 55.722 56.400 -0.013 0.000 0.838 65 E CB 2.064 31.628 29.700 -0.226 0.000 1.448 65 E HN 0.700 nan 8.360 nan 0.000 0.462 66 T N -1.955 112.662 114.554 0.105 0.000 2.732 66 T HA 0.526 4.879 4.350 0.004 0.000 0.287 66 T C 0.451 175.233 174.700 0.136 0.000 0.993 66 T CA -0.554 61.624 62.100 0.130 0.000 0.966 66 T CB 0.481 69.403 68.868 0.089 0.000 1.047 66 T HN 0.171 nan 8.240 nan 0.000 0.527 67 V N 0.240 120.162 119.914 0.012 0.000 2.876 67 V HA 0.414 4.537 4.120 0.004 0.000 0.312 67 V C 0.086 176.077 176.094 -0.172 0.000 1.085 67 V CA -1.179 61.024 62.300 -0.161 0.000 0.945 67 V CB 2.171 33.670 31.823 -0.541 0.000 1.017 67 V HN 0.913 nan 8.190 nan 0.000 0.428 68 V N 5.172 124.971 119.914 -0.191 0.000 2.655 68 V HA 0.151 4.273 4.120 0.004 0.000 0.300 68 V C -1.941 174.110 176.094 -0.072 0.000 1.044 68 V CA -0.786 61.461 62.300 -0.088 0.000 1.095 68 V CB 0.863 32.650 31.823 -0.061 0.000 0.952 68 V HN 0.785 nan 8.190 nan 0.000 0.485 69 P HA 0.158 nan 4.420 nan 0.000 0.272 69 P C -0.245 177.224 177.300 0.282 0.000 1.230 69 P CA -0.436 62.784 63.100 0.200 0.000 0.788 69 P CB 0.447 32.230 31.700 0.139 0.000 0.949 70 E N 0.717 121.143 120.200 0.376 0.000 2.442 70 E HA -0.062 4.290 4.350 0.004 0.000 0.262 70 E C 1.006 177.670 176.600 0.106 0.000 1.004 70 E CA 0.289 56.814 56.400 0.209 0.000 0.928 70 E CB 0.311 30.052 29.700 0.068 0.000 0.937 70 E HN 0.323 nan 8.360 nan 0.000 0.446 71 K N 1.400 121.841 120.400 0.068 0.000 2.155 71 K HA -0.028 4.295 4.320 0.004 0.000 0.203 71 K C 0.458 177.065 176.600 0.012 0.000 1.052 71 K CA 0.728 57.037 56.287 0.038 0.000 0.948 71 K CB 0.214 32.730 32.500 0.028 0.000 0.728 71 K HN 0.307 nan 8.250 nan 0.000 0.448 72 N N 1.100 119.796 118.700 -0.007 0.000 2.765 72 N HA 0.168 4.910 4.740 0.004 0.000 0.277 72 N C -2.788 172.688 175.510 -0.057 0.000 1.750 72 N CA -0.953 52.080 53.050 -0.028 0.000 0.827 72 N CB 1.331 39.799 38.487 -0.031 0.000 1.200 72 N HN 0.036 nan 8.380 nan 0.000 0.494 73 P HA 0.224 nan 4.420 nan 0.000 0.269 73 P C -2.606 174.616 177.300 -0.131 0.000 1.215 73 P CA -0.703 62.326 63.100 -0.118 0.000 0.780 73 P CB 0.256 31.895 31.700 -0.102 0.000 0.898 74 P HA 0.188 nan 4.420 nan 0.000 0.274 74 P C -2.083 175.126 177.300 -0.151 0.000 1.256 74 P CA -1.672 61.333 63.100 -0.158 0.000 0.795 74 P CB -0.375 31.204 31.700 -0.203 0.000 1.038 75 P HA -0.202 nan 4.420 nan 0.000 0.216 75 P C 1.453 178.684 177.300 -0.114 0.000 1.150 75 P CA 1.786 64.826 63.100 -0.100 0.000 0.843 75 P CB -0.338 31.316 31.700 -0.077 0.000 0.787 76 E N 0.165 120.285 120.200 -0.133 0.000 2.267 76 E HA -0.165 4.187 4.350 0.004 0.000 0.197 76 E C 1.174 177.696 176.600 -0.129 0.000 0.998 76 E CA 0.926 57.258 56.400 -0.113 0.000 0.830 76 E CB -0.505 29.131 29.700 -0.108 0.000 0.751 76 E HN 0.260 nan 8.360 nan 0.000 0.491 77 R N 0.689 121.073 120.500 -0.193 0.000 2.662 77 R HA 0.210 4.552 4.340 0.004 0.000 0.396 77 R C -0.340 175.876 176.300 -0.139 0.000 1.096 77 R CA -0.197 55.793 56.100 -0.184 0.000 1.081 77 R CB 0.639 30.739 30.300 -0.333 0.000 1.382 77 R HN 0.200 nan 8.270 nan 0.000 0.580 78 Q N 1.416 121.140 119.800 -0.127 0.000 2.261 78 Q HA 0.277 4.619 4.340 0.004 0.000 0.252 78 Q C -0.014 175.918 176.000 -0.114 0.000 0.915 78 Q CA -0.697 55.044 55.803 -0.103 0.000 0.915 78 Q CB 1.664 30.354 28.738 -0.079 0.000 1.204 78 Q HN 0.186 nan 8.270 nan 0.000 0.421 79 I N 0.359 120.868 120.570 -0.103 0.000 2.683 79 I HA 0.125 4.298 4.170 0.004 0.000 0.286 79 I C -2.052 174.050 176.117 -0.025 0.000 1.175 79 I CA -1.936 59.319 61.300 -0.075 0.000 1.429 79 I CB -0.629 37.371 38.000 -0.001 0.000 1.371 79 I HN 0.352 nan 8.210 nan 0.000 0.569 80 P HA -0.128 nan 4.420 nan 0.000 0.262 80 P C 0.089 177.396 177.300 0.012 0.000 1.151 80 P CA 0.259 63.363 63.100 0.007 0.000 0.757 80 P CB 0.612 32.335 31.700 0.038 0.000 0.754 81 R N 3.124 123.624 120.500 0.001 0.000 2.046 81 R HA 0.027 4.369 4.340 0.004 0.000 0.223 81 R C 1.565 177.870 176.300 0.008 0.000 1.179 81 R CA 1.446 57.547 56.100 0.002 0.000 0.952 81 R CB 0.085 30.381 30.300 -0.006 0.000 0.843 81 R HN 0.299 nan 8.270 nan 0.000 0.439 82 R N -2.928 117.575 120.500 0.006 0.000 3.892 82 R HA 0.299 4.642 4.340 0.004 0.000 0.051 82 R C -0.308 175.995 176.300 0.006 0.000 0.775 82 R CA 0.991 57.095 56.100 0.007 0.000 2.306 82 R CB -0.097 30.207 30.300 0.005 0.000 1.401 82 R HN 0.366 nan 8.270 nan 0.000 0.457 88 E N 1.763 121.971 120.200 0.014 0.000 2.070 88 E HA -0.124 4.228 4.350 0.004 0.000 0.197 88 E C 2.021 178.630 176.600 0.016 0.000 1.004 88 E CA 1.940 58.350 56.400 0.017 0.000 0.805 88 E CB -1.073 28.636 29.700 0.015 0.000 0.744 88 E HN 0.629 nan 8.360 nan 0.000 0.451 89 M N -0.366 119.239 119.600 0.010 0.000 2.082 89 M HA -0.193 4.289 4.480 0.004 0.000 0.258 89 M C 2.445 178.747 176.300 0.004 0.000 1.069 89 M CA 2.205 57.508 55.300 0.004 0.000 1.102 89 M CB -0.879 31.719 32.600 -0.003 0.000 1.336 89 M HN 0.560 nan 8.290 nan 0.000 0.404 90 E N 0.823 121.027 120.200 0.007 0.000 2.149 90 E HA -0.311 4.041 4.350 0.004 0.000 0.215 90 E C 1.944 178.552 176.600 0.013 0.000 1.055 90 E CA 2.552 58.957 56.400 0.009 0.000 0.870 90 E CB -0.414 29.295 29.700 0.016 0.000 0.764 90 E HN 0.540 nan 8.360 nan 0.000 0.463 91 Q N -0.452 119.363 119.800 0.025 0.000 2.197 91 Q HA -0.206 4.136 4.340 0.004 0.000 0.207 91 Q C 2.171 178.195 176.000 0.040 0.000 0.984 91 Q CA 1.982 57.809 55.803 0.040 0.000 0.869 91 Q CB -0.101 28.667 28.738 0.051 0.000 0.906 91 Q HN 0.526 nan 8.270 nan 0.000 0.426 92 I N -0.304 120.279 120.570 0.023 0.000 2.731 92 I HA -0.144 4.028 4.170 0.004 0.000 0.260 92 I C 2.365 178.465 176.117 -0.028 0.000 1.138 92 I CA 0.743 62.052 61.300 0.014 0.000 1.461 92 I CB -0.008 38.001 38.000 0.015 0.000 1.128 92 I HN 0.187 nan 8.210 nan 0.000 0.438 93 S N 1.043 116.715 115.700 -0.048 0.000 2.399 93 S HA -0.138 4.334 4.470 0.004 0.000 0.231 93 S C 1.992 176.478 174.600 -0.190 0.000 1.022 93 S CA 0.755 58.893 58.200 -0.102 0.000 0.983 93 S CB -0.649 62.509 63.200 -0.071 0.000 0.803 93 S HN 0.419 nan 8.310 nan 0.000 0.480 94 I N 1.696 122.195 120.570 -0.119 0.000 3.083 94 I HA 0.039 4.212 4.170 0.004 0.000 0.273 94 I C 1.308 177.339 176.117 -0.142 0.000 1.297 94 I CA 1.024 62.252 61.300 -0.119 0.000 1.452 94 I CB -0.048 37.944 38.000 -0.013 0.000 1.078 94 I HN 0.499 nan 8.210 nan 0.000 0.484 95 I N -4.377 116.123 120.570 -0.115 0.000 4.225 95 I HA 0.266 4.439 4.170 0.004 0.000 0.327 95 I C 0.977 177.140 176.117 0.076 0.000 1.422 95 I CA -0.111 61.227 61.300 0.063 0.000 1.150 95 I CB 0.205 38.294 38.000 0.149 0.000 1.192 95 I HN -0.065 nan 8.210 nan 0.000 0.440 96 E N 1.092 121.166 120.200 -0.209 0.000 2.444 96 E HA 0.307 4.660 4.350 0.004 0.000 0.209 96 E C 0.412 176.842 176.600 -0.284 0.000 0.806 96 E CA -0.236 56.118 56.400 -0.076 0.000 1.240 96 E CB 1.109 30.779 29.700 -0.050 0.000 1.238 96 E HN 0.223 nan 8.360 nan 0.000 0.591 97 R N 0.746 120.878 120.500 -0.612 0.000 2.343 97 R HA 0.348 4.690 4.340 0.004 0.000 0.320 97 R C -1.398 174.450 176.300 -0.753 0.000 0.956 97 R CA -0.297 55.526 56.100 -0.462 0.000 0.836 97 R CB 0.575 30.723 30.300 -0.252 0.000 1.151 97 R HN -0.097 nan 8.270 nan 0.000 0.450 98 F N 6.013 125.946 119.950 -0.028 0.000 2.564 98 F HA 0.344 4.874 4.527 0.004 0.000 0.361 98 F C -1.699 174.101 175.800 -0.000 0.000 1.161 98 F CA -1.937 56.089 58.000 0.044 0.000 1.198 98 F CB 1.770 40.823 39.000 0.088 0.000 1.424 98 F HN 0.416 nan 8.300 nan 0.000 0.517 99 P HA 0.009 nan 4.420 nan 0.000 0.245 99 P C -0.606 176.465 177.300 -0.381 0.000 1.203 99 P CA 0.656 63.567 63.100 -0.314 0.000 0.792 99 P CB 0.177 31.483 31.700 -0.658 0.000 0.997 100 Y N 1.868 122.335 120.300 0.277 0.000 2.721 100 Y HA 0.378 4.930 4.550 0.004 0.000 0.328 100 Y C -2.283 173.668 175.900 0.085 0.000 1.003 100 Y CA -3.737 54.468 58.100 0.175 0.000 1.275 100 Y CB 0.516 39.064 38.460 0.147 0.000 1.097 100 Y HN -0.020 nan 8.280 nan 0.000 0.514 101 P HA 0.388 nan 4.420 nan 0.000 0.284 101 P C -0.905 176.352 177.300 -0.073 0.000 1.258 101 P CA -0.344 62.497 63.100 -0.432 0.000 0.824 101 P CB 1.528 32.773 31.700 -0.757 0.000 1.038 102 F N -1.070 118.715 119.950 -0.275 0.000 2.629 102 F HA 0.682 5.211 4.527 0.004 0.000 0.316 102 F C -1.009 174.759 175.800 -0.055 0.000 1.081 102 F CA -1.302 56.619 58.000 -0.131 0.000 0.954 102 F CB 1.584 40.513 39.000 -0.117 0.000 1.337 102 F HN 0.351 nan 8.300 nan 0.000 0.474 103 Q N 1.146 121.070 119.800 0.206 0.000 2.356 103 Q HA 0.752 5.094 4.340 0.004 0.000 0.270 103 Q C -2.107 173.977 176.000 0.140 0.000 1.058 103 Q CA -1.157 54.699 55.803 0.089 0.000 0.802 103 Q CB 2.665 31.505 28.738 0.170 0.000 1.303 103 Q HN 0.655 nan 8.270 nan 0.000 0.444 104 V N 3.112 123.065 119.914 0.066 0.000 2.313 104 V HA 0.299 4.421 4.120 0.004 0.000 0.278 104 V C -0.323 175.875 176.094 0.174 0.000 1.017 104 V CA -0.660 61.731 62.300 0.153 0.000 0.823 104 V CB 1.442 33.365 31.823 0.166 0.000 1.010 104 V HN 0.686 nan 8.190 nan 0.000 0.443 105 V N 6.861 126.880 119.914 0.176 0.000 2.481 105 V HA 0.622 4.744 4.120 0.004 0.000 0.286 105 V C -0.360 175.892 176.094 0.263 0.000 1.042 105 V CA -0.408 61.997 62.300 0.176 0.000 0.928 105 V CB 1.044 32.939 31.823 0.121 0.000 0.986 105 V HN 0.881 nan 8.190 nan 0.000 0.462 106 Y N 1.249 121.561 120.300 0.020 0.000 2.728 106 Y HA 0.483 5.036 4.550 0.005 0.000 0.330 106 Y C 0.937 176.847 175.900 0.016 0.000 1.234 106 Y CA -1.522 56.592 58.100 0.024 0.000 1.070 106 Y CB 0.247 38.726 38.460 0.032 0.000 1.300 106 Y HN 0.535 nan 8.280 nan 0.000 0.467 107 D N 0.146 120.516 120.400 -0.051 0.000 2.220 107 D HA -0.252 4.390 4.640 0.004 0.000 0.198 107 D C 0.783 176.892 176.300 -0.319 0.000 1.001 107 D CA 2.297 56.222 54.000 -0.126 0.000 0.875 107 D CB -0.128 40.677 40.800 0.009 0.000 0.921 107 D HN 0.866 nan 8.370 nan 0.000 0.454 108 E N 0.224 119.978 120.200 -0.744 0.000 2.060 108 E HA 0.294 4.647 4.350 0.004 0.000 0.189 108 E C 1.363 177.641 176.600 -0.536 0.000 0.974 108 E CA 0.847 56.885 56.400 -0.604 0.000 0.808 108 E CB 0.248 29.666 29.700 -0.470 0.000 0.768 108 E HN 0.439 nan 8.360 nan 0.000 0.453 109 G N 0.561 108.934 108.800 -0.712 0.000 2.341 109 G HA2 0.227 4.189 3.960 0.004 0.000 0.299 109 G HA3 0.227 4.189 3.960 0.004 0.000 0.299 109 G C -3.088 171.629 174.900 -0.304 0.000 1.274 109 G CA -0.940 43.929 45.100 -0.385 0.000 0.853 109 G HN -0.172 nan 8.290 nan 0.000 0.493 110 P HA 0.544 nan 4.420 nan 0.000 0.292 110 P C -0.940 176.155 177.300 -0.342 0.000 1.283 110 P CA -0.639 62.307 63.100 -0.257 0.000 0.835 110 P CB 1.910 33.363 31.700 -0.413 0.000 1.017 111 L N 4.399 125.511 121.223 -0.185 0.000 2.282 111 L HA 0.454 4.797 4.340 0.004 0.000 0.288 111 L C -1.310 175.356 176.870 -0.339 0.000 1.033 111 L CA -0.583 54.160 54.840 -0.162 0.000 0.807 111 L CB 0.033 42.108 42.059 0.027 0.000 1.209 111 L HN 0.181 nan 8.230 nan 0.000 0.423 112 Y N 4.594 124.887 120.300 -0.011 0.000 2.341 112 Y HA 0.590 5.143 4.550 0.004 0.000 0.340 112 Y C -0.077 175.690 175.900 -0.222 0.000 0.997 112 Y CA -0.696 57.361 58.100 -0.072 0.000 1.149 112 Y CB 1.557 40.134 38.460 0.194 0.000 1.171 112 Y HN 0.341 nan 8.280 nan 0.000 0.494 113 V N 5.047 124.662 119.914 -0.498 0.000 2.540 113 V HA 0.435 4.557 4.120 0.004 0.000 0.302 113 V C -0.855 174.758 176.094 -0.801 0.000 1.035 113 V CA -1.160 60.666 62.300 -0.791 0.000 0.873 113 V CB 1.435 32.246 31.823 -1.687 0.000 0.992 113 V HN 0.398 nan 8.190 nan 0.000 0.428 114 F N 2.035 121.733 119.950 -0.421 0.000 2.444 114 F HA 0.606 5.135 4.527 0.004 0.000 0.342 114 F C 0.655 176.435 175.800 -0.034 0.000 1.121 114 F CA -0.258 57.658 58.000 -0.141 0.000 0.997 114 F CB 2.036 41.063 39.000 0.046 0.000 1.130 114 F HN 0.451 nan 8.300 nan 0.000 0.454 115 S N 4.190 120.054 115.700 0.273 0.000 2.617 115 S HA 0.432 4.905 4.470 0.004 0.000 0.283 115 S C -1.592 173.371 174.600 0.604 0.000 1.189 115 S CA -1.808 56.678 58.200 0.478 0.000 1.036 115 S CB 1.287 64.722 63.200 0.391 0.000 1.014 115 S HN 0.388 nan 8.310 nan 0.000 0.522 116 P HA 0.077 nan 4.420 nan 0.000 0.221 116 P C 0.518 178.032 177.300 0.356 0.000 1.155 116 P CA 0.797 64.029 63.100 0.221 0.000 0.812 116 P CB -0.178 31.556 31.700 0.057 0.000 0.801 117 T N -4.332 110.457 114.554 0.391 0.000 2.907 117 T HA 0.387 4.739 4.350 0.004 0.000 0.290 117 T C 0.868 175.578 174.700 0.018 0.000 1.066 117 T CA -0.627 61.629 62.100 0.260 0.000 1.012 117 T CB 2.302 71.246 68.868 0.126 0.000 1.184 117 T HN -0.226 nan 8.240 nan 0.000 0.522 118 E N -0.329 119.591 120.200 -0.467 0.000 2.152 118 E HA -0.055 4.297 4.350 0.004 0.000 0.192 118 E C 1.736 178.240 176.600 -0.159 0.000 0.983 118 E CA 0.535 56.628 56.400 -0.512 0.000 0.818 118 E CB 0.065 29.384 29.700 -0.636 0.000 0.758 118 E HN 0.714 nan 8.360 nan 0.000 0.467 119 E N 0.194 120.347 120.200 -0.077 0.000 2.110 119 E HA -0.153 4.199 4.350 0.004 0.000 0.193 119 E C 1.648 178.292 176.600 0.074 0.000 0.988 119 E CA 0.535 56.930 56.400 -0.007 0.000 0.804 119 E CB -0.114 29.590 29.700 0.008 0.000 0.745 119 E HN 0.147 nan 8.360 nan 0.000 0.458 120 L N 0.547 121.864 121.223 0.155 0.000 2.109 120 L HA 0.003 4.346 4.340 0.004 0.000 0.207 120 L C 2.353 179.428 176.870 0.342 0.000 1.086 120 L CA 1.605 56.640 54.840 0.326 0.000 0.760 120 L CB -0.630 41.681 42.059 0.419 0.000 0.910 120 L HN 0.091 nan 8.230 nan 0.000 0.437 121 R N -0.456 120.143 120.500 0.165 0.000 2.073 121 R HA -0.186 4.156 4.340 0.004 0.000 0.229 121 R C 2.369 178.614 176.300 -0.092 0.000 1.120 121 R CA 1.530 57.621 56.100 -0.015 0.000 0.967 121 R CB -0.117 30.206 30.300 0.038 0.000 0.862 121 R HN 0.254 nan 8.270 nan 0.000 0.436 122 K N 0.277 120.656 120.400 -0.034 0.000 2.032 122 K HA -0.224 4.098 4.320 0.004 0.000 0.209 122 K C 2.248 178.844 176.600 -0.007 0.000 1.048 122 K CA 1.735 57.995 56.287 -0.045 0.000 0.927 122 K CB -0.080 32.388 32.500 -0.053 0.000 0.712 122 K HN 0.026 nan 8.250 nan 0.000 0.441 123 R N -0.332 120.195 120.500 0.045 0.000 2.097 123 R HA -0.180 4.162 4.340 0.004 0.000 0.236 123 R C 1.996 178.319 176.300 0.038 0.000 1.135 123 R CA 2.615 58.748 56.100 0.056 0.000 0.934 123 R CB -0.547 29.819 30.300 0.109 0.000 0.846 123 R HN 0.357 nan 8.270 nan 0.000 0.431 124 W N 0.178 121.440 121.300 -0.064 0.000 2.363 124 W HA -0.066 4.596 4.660 0.003 0.000 0.296 124 W C 1.972 178.357 176.519 -0.223 0.000 1.212 124 W CA 1.070 58.347 57.345 -0.113 0.000 1.260 124 W CB -0.229 29.134 29.460 -0.161 0.000 1.131 124 W HN 0.127 nan 8.180 nan 0.000 0.530 125 I N -1.114 119.370 120.570 -0.143 0.000 2.226 125 I HA -0.341 3.831 4.170 0.004 0.000 0.245 125 I C 2.390 178.489 176.117 -0.029 0.000 1.100 125 I CA 1.716 62.929 61.300 -0.146 0.000 1.374 125 I CB -0.588 37.304 38.000 -0.180 0.000 1.057 125 I HN 0.010 nan 8.210 nan 0.000 0.413 126 H N 0.913 119.920 119.070 -0.104 0.000 2.293 126 H HA -0.183 4.376 4.556 0.004 0.000 0.300 126 H C 2.274 177.548 175.328 -0.089 0.000 1.082 126 H CA 1.730 57.725 56.048 -0.088 0.000 1.308 126 H CB 0.086 29.800 29.762 -0.080 0.000 1.375 126 H HN 0.162 nan 8.280 nan 0.000 0.495 127 Q N 0.170 119.897 119.800 -0.122 0.000 2.124 127 Q HA -0.104 4.238 4.340 0.004 0.000 0.202 127 Q C 2.722 178.625 176.000 -0.162 0.000 0.977 127 Q CA 1.140 56.821 55.803 -0.203 0.000 0.850 127 Q CB -0.360 28.241 28.738 -0.229 0.000 0.901 127 Q HN 0.515 nan 8.270 nan 0.000 0.429 128 L N 0.612 121.780 121.223 -0.092 0.000 2.141 128 L HA -0.170 4.172 4.340 0.004 0.000 0.209 128 L C 2.382 179.214 176.870 -0.063 0.000 1.094 128 L CA 0.957 55.783 54.840 -0.022 0.000 0.763 128 L CB -0.251 41.852 42.059 0.075 0.000 0.908 128 L HN 0.125 nan 8.230 nan 0.000 0.437 129 K N -0.086 120.246 120.400 -0.113 0.000 2.026 129 K HA -0.134 4.189 4.320 0.004 0.000 0.208 129 K C 1.827 178.323 176.600 -0.174 0.000 1.048 129 K CA 1.138 57.342 56.287 -0.138 0.000 0.929 129 K CB -0.514 31.896 32.500 -0.150 0.000 0.713 129 K HN 0.337 nan 8.250 nan 0.000 0.439 130 N N 1.108 119.664 118.700 -0.239 0.000 2.069 130 N HA -0.145 4.598 4.740 0.004 0.000 0.191 130 N C 1.951 177.400 175.510 -0.102 0.000 1.031 130 N CA 1.733 54.665 53.050 -0.196 0.000 0.852 130 N CB -0.565 37.783 38.487 -0.232 0.000 1.018 130 N HN 0.170 nan 8.380 nan 0.000 0.423 131 V N 0.231 120.096 119.914 -0.082 0.000 3.078 131 V HA -0.023 4.100 4.120 0.004 0.000 0.265 131 V C 1.794 177.877 176.094 -0.019 0.000 1.122 131 V CA 1.110 63.389 62.300 -0.034 0.000 1.141 131 V CB -0.968 30.842 31.823 -0.023 0.000 0.735 131 V HN 0.401 nan 8.190 nan 0.000 0.498 132 I N -2.152 118.390 120.570 -0.047 0.000 3.956 132 I HA 0.320 4.492 4.170 0.004 0.000 0.333 132 I C 2.316 178.367 176.117 -0.109 0.000 1.302 132 I CA 0.288 61.562 61.300 -0.044 0.000 1.122 132 I CB -0.337 37.647 38.000 -0.027 0.000 1.013 132 I HN 0.166 nan 8.210 nan 0.000 0.405 133 R N 1.720 122.104 120.500 -0.193 0.000 2.133 133 R HA -0.205 4.138 4.340 0.004 0.000 0.247 133 R C 0.793 176.688 176.300 -0.676 0.000 1.151 133 R CA 2.193 58.029 56.100 -0.440 0.000 0.971 133 R CB -0.423 29.556 30.300 -0.536 0.000 0.866 133 R HN 0.542 nan 8.270 nan 0.000 0.447 134 Y N 0.298 120.580 120.300 -0.030 0.000 2.658 134 Y HA 0.322 4.874 4.550 0.004 0.000 0.276 134 Y C -0.180 175.710 175.900 -0.017 0.000 1.167 134 Y CA -0.935 57.151 58.100 -0.023 0.000 1.230 134 Y CB -0.121 38.324 38.460 -0.025 0.000 1.144 134 Y HN 0.012 nan 8.280 nan 0.000 0.529 135 N N -0.172 118.542 118.700 0.024 0.000 2.371 135 N HA -0.021 4.721 4.740 0.004 0.000 0.243 135 N C 1.324 176.853 175.510 0.031 0.000 1.287 135 N CA 0.697 53.767 53.050 0.034 0.000 0.911 135 N CB 0.901 39.399 38.487 0.017 0.000 1.142 135 N HN 0.197 nan 8.380 nan 0.000 0.451 136 S N -1.051 114.670 115.700 0.035 0.000 2.458 136 S HA 0.082 4.554 4.470 0.004 0.000 0.223 136 S C 0.237 174.850 174.600 0.021 0.000 1.019 136 S CA 0.438 58.657 58.200 0.031 0.000 0.937 136 S CB 0.272 63.491 63.200 0.032 0.000 0.788 136 S HN 0.491 nan 8.310 nan 0.000 0.511 137 D N 1.784 122.198 120.400 0.023 0.000 2.755 137 D HA 0.318 4.961 4.640 0.004 0.000 0.257 137 D C -0.354 175.954 176.300 0.013 0.000 1.291 137 D CA -0.131 53.880 54.000 0.020 0.000 0.836 137 D CB 0.268 41.085 40.800 0.027 0.000 1.059 137 D HN 0.383 nan 8.370 nan 0.000 0.486 138 L N 1.576 122.799 121.223 -0.000 0.000 2.540 138 L HA 0.013 4.355 4.340 0.004 0.000 0.276 138 L C 0.837 177.700 176.870 -0.012 0.000 1.212 138 L CA 0.057 54.889 54.840 -0.013 0.000 0.893 138 L CB 0.357 42.392 42.059 -0.040 0.000 1.138 138 L HN -0.081 nan 8.230 nan 0.000 0.491 139 V N 1.140 121.048 119.914 -0.009 0.000 2.713 139 V HA 0.302 4.425 4.120 0.004 0.000 0.307 139 V C 0.415 176.494 176.094 -0.025 0.000 1.052 139 V CA -0.779 61.514 62.300 -0.011 0.000 0.967 139 V CB 1.864 33.686 31.823 -0.001 0.000 1.019 139 V HN 0.721 nan 8.190 nan 0.000 0.459 140 Q N 0.818 120.604 119.800 -0.023 0.000 2.396 140 Q HA 0.323 4.665 4.340 0.004 0.000 0.209 140 Q C 0.169 176.162 176.000 -0.012 0.000 0.906 140 Q CA 0.750 56.536 55.803 -0.028 0.000 0.927 140 Q CB 0.224 28.947 28.738 -0.025 0.000 1.069 140 Q HN 0.766 nan 8.270 nan 0.000 0.523 141 K N 0.778 121.174 120.400 -0.007 0.000 2.207 141 K HA 0.415 4.737 4.320 0.004 0.000 0.255 141 K C -0.978 175.642 176.600 0.034 0.000 0.941 141 K CA -0.770 55.519 56.287 0.002 0.000 0.825 141 K CB 1.754 34.218 32.500 -0.060 0.000 1.119 141 K HN -0.111 nan 8.250 nan 0.000 0.430 142 Y N -0.966 119.203 120.300 -0.218 0.000 2.669 142 Y HA 0.414 4.966 4.550 0.003 0.000 0.335 142 Y C -1.109 174.537 175.900 -0.424 0.000 1.116 142 Y CA -1.305 56.635 58.100 -0.268 0.000 1.081 142 Y CB 0.915 39.310 38.460 -0.107 0.000 1.297 142 Y HN 0.452 nan 8.280 nan 0.000 0.484 143 H N 2.397 121.174 119.070 -0.489 0.000 2.641 143 H HA 0.275 4.833 4.556 0.003 0.000 0.295 143 H C -2.123 172.764 175.328 -0.734 0.000 1.070 143 H CA -2.138 53.545 56.048 -0.609 0.000 1.257 143 H CB 1.561 30.912 29.762 -0.685 0.000 1.393 143 H HN 0.490 nan 8.280 nan 0.000 0.464 144 P HA -0.043 nan 4.420 nan 0.000 0.226 144 P C 0.223 177.380 177.300 -0.238 0.000 1.153 144 P CA 0.582 63.326 63.100 -0.595 0.000 0.777 144 P CB 0.384 31.834 31.700 -0.416 0.000 0.794 145 C N -1.411 117.807 119.300 -0.136 0.000 2.407 145 C HA 0.500 4.962 4.460 0.004 0.000 0.366 145 C C 0.618 175.611 174.990 0.005 0.000 1.213 145 C CA -0.725 58.231 59.018 -0.104 0.000 2.011 145 C CB 0.115 27.860 27.740 0.008 0.000 2.306 145 C HN 0.019 nan 8.230 nan 0.000 0.527 146 F N 0.103 120.091 119.950 0.063 0.000 2.444 146 F HA 0.230 4.759 4.527 0.003 0.000 0.331 146 F C 0.287 176.184 175.800 0.160 0.000 1.167 146 F CA 0.023 58.020 58.000 -0.006 0.000 1.262 146 F CB 0.360 39.209 39.000 -0.252 0.000 1.196 146 F HN 0.642 nan 8.300 nan 0.000 0.583 147 W N 4.986 126.420 121.300 0.224 0.000 2.316 147 W HA 0.592 5.254 4.660 0.003 0.000 0.311 147 W C -1.123 175.334 176.519 -0.103 0.000 1.217 147 W CA -0.439 56.721 57.345 -0.309 0.000 1.199 147 W CB 0.510 29.583 29.460 -0.645 0.000 1.202 147 W HN 0.195 nan 8.180 nan 0.000 0.528 148 I N 6.806 126.883 120.570 -0.821 0.000 2.752 148 I HA -0.004 4.169 4.170 0.004 0.000 0.290 148 I C -0.904 174.802 176.117 -0.684 0.000 1.507 148 I CA -0.437 60.541 61.300 -0.537 0.000 1.038 148 I CB 2.097 39.974 38.000 -0.206 0.000 1.390 148 I HN 0.506 nan 8.210 nan 0.000 0.435 149 D N 4.925 125.042 120.400 -0.473 0.000 2.870 149 D HA -0.168 4.474 4.640 0.004 0.000 0.228 149 D C 0.922 176.949 176.300 -0.454 0.000 1.147 149 D CA 1.861 55.662 54.000 -0.331 0.000 0.757 149 D CB -0.924 39.732 40.800 -0.240 0.000 1.091 149 D HN 1.223 nan 8.370 nan 0.000 0.429 150 G N -0.537 107.773 108.800 -0.816 0.000 2.176 150 G HA2 -0.258 3.704 3.960 0.004 0.000 0.232 150 G HA3 -0.258 3.704 3.960 0.004 0.000 0.232 150 G C 0.130 174.575 174.900 -0.759 0.000 0.986 150 G CA 0.892 45.648 45.100 -0.575 0.000 0.643 150 G HN 0.787 nan 8.290 nan 0.000 0.522 151 Q N -1.799 117.202 119.800 -1.331 0.000 2.756 151 Q HA 0.607 4.949 4.340 0.004 0.000 0.295 151 Q C -1.141 174.255 176.000 -1.008 0.000 0.903 151 Q CA -1.334 53.910 55.803 -0.931 0.000 0.768 151 Q CB 0.689 29.227 28.738 -0.334 0.000 1.472 151 Q HN 0.192 nan 8.270 nan 0.000 0.416 152 Y N 0.928 121.001 120.300 -0.379 0.000 2.377 152 Y HA 0.156 4.707 4.550 0.003 0.000 0.330 152 Y C 1.219 177.032 175.900 -0.145 0.000 1.108 152 Y CA -0.019 57.958 58.100 -0.204 0.000 1.308 152 Y CB 0.612 38.961 38.460 -0.184 0.000 1.216 152 Y HN 0.598 nan 8.280 nan 0.000 0.518 153 L N 1.994 123.264 121.223 0.078 0.000 2.141 153 L HA -0.263 4.080 4.340 0.004 0.000 0.209 153 L C 2.148 179.051 176.870 0.054 0.000 1.094 153 L CA 1.152 56.011 54.840 0.033 0.000 0.763 153 L CB -0.456 41.633 42.059 0.050 0.000 0.908 153 L HN 0.871 nan 8.230 nan 0.000 0.437 154 C N -1.684 117.673 119.300 0.095 0.000 2.446 154 C HA -0.090 4.372 4.460 0.004 0.000 0.277 154 C C 2.366 177.389 174.990 0.055 0.000 1.275 154 C CA 0.065 59.115 59.018 0.054 0.000 1.727 154 C CB -1.525 26.231 27.740 0.027 0.000 2.010 154 C HN 0.782 nan 8.230 nan 0.000 0.486 155 C N -1.901 117.456 119.300 0.095 0.000 3.911 155 C HA 0.604 5.066 4.460 0.004 0.000 0.318 155 C C 1.263 176.302 174.990 0.082 0.000 1.643 155 C CA 0.391 59.458 59.018 0.082 0.000 1.845 155 C CB -1.027 26.780 27.740 0.112 0.000 2.981 155 C HN 0.590 nan 8.230 nan 0.000 0.656 156 S N 0.410 116.159 115.700 0.082 0.000 2.929 156 S HA -0.211 4.261 4.470 0.004 0.000 0.271 156 S C 0.151 174.796 174.600 0.074 0.000 1.295 156 S CA 1.192 59.418 58.200 0.044 0.000 1.277 156 S CB -1.484 61.728 63.200 0.019 0.000 1.557 156 S HN 0.917 nan 8.310 nan 0.000 0.666 157 Q N 0.694 120.590 119.800 0.160 0.000 2.349 157 Q HA 0.172 4.514 4.340 0.004 0.000 0.287 157 Q C 1.763 177.897 176.000 0.223 0.000 1.044 157 Q CA 0.919 56.845 55.803 0.205 0.000 0.918 157 Q CB 0.426 29.319 28.738 0.258 0.000 1.242 157 Q HN 0.660 nan 8.270 nan 0.000 0.405 158 T N -1.554 113.117 114.554 0.194 0.000 2.901 158 T HA 0.113 4.465 4.350 0.004 0.000 0.252 158 T C 0.928 175.868 174.700 0.401 0.000 1.035 158 T CA 0.226 62.459 62.100 0.222 0.000 1.142 158 T CB -0.003 68.949 68.868 0.140 0.000 0.869 158 T HN 0.628 nan 8.240 nan 0.000 0.442 159 A N 1.946 124.919 122.820 0.257 0.000 2.548 159 A HA 0.249 4.571 4.320 0.004 0.000 0.247 159 A C 1.338 179.014 177.584 0.153 0.000 1.067 159 A CA -0.189 51.946 52.037 0.163 0.000 0.757 159 A CB -0.045 19.023 19.000 0.114 0.000 0.996 159 A HN 0.534 nan 8.150 nan 0.000 0.504 160 K N 1.333 121.631 120.400 -0.170 0.000 2.211 160 K HA -0.161 4.162 4.320 0.004 0.000 0.204 160 K C 0.940 177.536 176.600 -0.006 0.000 1.047 160 K CA 1.657 57.693 56.287 -0.418 0.000 0.935 160 K CB 0.001 32.050 32.500 -0.751 0.000 0.728 160 K HN 0.917 nan 8.250 nan 0.000 0.452 161 N N -0.020 118.685 118.700 0.008 0.000 2.321 161 N HA 0.067 4.809 4.740 0.004 0.000 0.242 161 N C -0.617 174.969 175.510 0.126 0.000 1.141 161 N CA -0.179 52.902 53.050 0.051 0.000 0.864 161 N CB 0.165 38.627 38.487 -0.041 0.000 1.100 161 N HN -0.064 nan 8.380 nan 0.000 0.510 162 A N 1.178 124.132 122.820 0.223 0.000 2.565 162 A HA 0.168 4.490 4.320 0.004 0.000 0.237 162 A C 0.837 178.584 177.584 0.272 0.000 1.053 162 A CA -0.427 51.754 52.037 0.240 0.000 0.755 162 A CB -0.200 18.983 19.000 0.305 0.000 0.980 162 A HN 0.706 nan 8.150 nan 0.000 0.506 163 M N 3.435 123.122 119.600 0.145 0.000 2.252 163 M HA 0.353 4.835 4.480 0.004 0.000 0.329 163 M C 0.706 176.956 176.300 -0.084 0.000 1.101 163 M CA 0.740 56.068 55.300 0.046 0.000 1.117 163 M CB 0.186 32.794 32.600 0.013 0.000 1.563 163 M HN 0.771 nan 8.290 nan 0.000 0.445 164 G N 2.744 111.333 108.800 -0.353 0.000 2.554 164 G HA2 0.251 4.213 3.960 0.004 0.000 0.238 164 G HA3 0.251 4.213 3.960 0.004 0.000 0.238 164 G C 0.710 175.280 174.900 -0.550 0.000 1.259 164 G CA -0.390 44.152 45.100 -0.929 0.000 0.843 164 G HN 1.219 nan 8.290 nan 0.000 0.582 165 C N -0.623 118.318 119.300 -0.599 0.000 2.780 165 C HA 0.436 4.899 4.460 0.004 0.000 0.267 165 C C 0.608 175.496 174.990 -0.170 0.000 1.266 165 C CA -0.430 58.449 59.018 -0.233 0.000 1.709 165 C CB -1.122 26.561 27.740 -0.096 0.000 1.975 165 C HN 0.643 nan 8.230 nan 0.000 0.582 166 Q N 0.582 120.259 119.800 -0.205 0.000 2.356 166 Q HA 0.701 5.043 4.340 0.004 0.000 0.270 166 Q C -1.449 174.573 176.000 0.036 0.000 1.058 166 Q CA -0.584 55.174 55.803 -0.075 0.000 0.802 166 Q CB 1.826 30.517 28.738 -0.079 0.000 1.303 166 Q HN 0.566 nan 8.270 nan 0.000 0.444 167 I N 3.113 123.703 120.570 0.034 0.000 2.488 167 I HA 0.280 4.452 4.170 0.004 0.000 0.299 167 I C -0.505 175.649 176.117 0.061 0.000 0.984 167 I CA -0.607 60.719 61.300 0.044 0.000 1.250 167 I CB 1.146 39.152 38.000 0.010 0.000 1.389 167 I HN 0.414 nan 8.210 nan 0.000 0.488 168 L N 6.521 127.762 121.223 0.031 0.000 2.280 168 L HA 0.471 4.813 4.340 0.004 0.000 0.287 168 L C -0.347 176.510 176.870 -0.021 0.000 1.023 168 L CA -0.367 54.472 54.840 -0.003 0.000 0.819 168 L CB 1.006 43.019 42.059 -0.076 0.000 1.212 168 L HN 0.682 nan 8.230 nan 0.000 0.420 169 E N 3.885 124.077 120.200 -0.012 0.000 2.367 169 E HA 0.512 4.864 4.350 0.004 0.000 0.273 169 E C -1.652 174.939 176.600 -0.015 0.000 0.903 169 E CA -0.922 55.468 56.400 -0.016 0.000 0.764 169 E CB 2.467 32.160 29.700 -0.012 0.000 1.252 169 E HN 0.523 nan 8.360 nan 0.000 0.446 170 N N 0.000 118.689 118.700 -0.018 0.000 1.763 170 N HA 0.000 4.742 4.740 0.004 0.000 0.220 170 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 170 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667