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 1d5z_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQPDPKPDEL HKSSKFTGLM ENMKVLYDDN HVSAINVKSI DQFLYFDLIY DATA SEQUENCE SIKDTKLGNY DNVRVEFKNK DLADKYKDKY VDVFGANYYY QcYFSKKXXX DATA SEQUENCE XXXXXXXKRK TcMYGGVTEH NGNQLDKYRS ITVRVFEDGK NLLSFDVQTN DATA SEQUENCE KKKVTAQELD YLTRHYLVKN KKLYEFNNSP YETGYIKFIE NENSFWYDMM DATA SEQUENCE PAPGDKFDQS KYLMMYNDNK MVDSKDVKIE VYLTTK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.081 0.000 1.055 2 S CA 0.000 58.249 58.200 0.082 0.000 1.107 2 S CB 0.000 63.257 63.200 0.096 0.000 0.593 3 Q N 3.736 123.606 119.800 0.115 0.000 2.279 3 Q HA 0.417 4.757 4.340 -0.000 0.000 0.256 3 Q C -2.535 173.566 176.000 0.169 0.000 0.937 3 Q CA -2.212 53.653 55.803 0.103 0.000 0.933 3 Q CB 1.189 29.955 28.738 0.047 0.000 1.189 3 Q HN 0.331 nan 8.270 nan 0.000 0.417 4 P HA -0.019 nan 4.420 nan 0.000 0.267 4 P C -0.712 176.742 177.300 0.256 0.000 1.205 4 P CA -0.001 63.183 63.100 0.141 0.000 0.765 4 P CB 0.713 32.465 31.700 0.087 0.000 0.828 5 D N 3.779 124.226 120.400 0.079 0.000 2.364 5 D HA 0.039 4.679 4.640 -0.000 0.000 0.236 5 D C -1.964 174.128 176.300 -0.346 0.000 1.221 5 D CA -0.511 53.371 54.000 -0.196 0.000 0.891 5 D CB -0.451 40.161 40.800 -0.314 0.000 1.190 5 D HN 0.255 nan 8.370 nan 0.000 0.449 6 P HA -0.042 nan 4.420 nan 0.000 0.261 6 P C -0.203 176.848 177.300 -0.415 0.000 1.183 6 P CA 0.564 63.127 63.100 -0.895 0.000 0.761 6 P CB 0.423 31.190 31.700 -1.555 0.000 0.785 7 K N 5.040 125.326 120.400 -0.189 0.000 2.102 7 K HA 0.354 4.674 4.320 -0.000 0.000 0.244 7 K C -2.240 174.294 176.600 -0.109 0.000 1.021 7 K CA -1.881 54.339 56.287 -0.113 0.000 0.913 7 K CB -0.387 32.092 32.500 -0.035 0.000 1.062 7 K HN 0.264 nan 8.250 nan 0.000 0.485 8 P HA -0.043 nan 4.420 nan 0.000 0.265 8 P C -0.853 176.433 177.300 -0.025 0.000 1.193 8 P CA 0.667 63.736 63.100 -0.052 0.000 0.765 8 P CB 0.294 31.973 31.700 -0.035 0.000 0.823 9 D N 0.532 120.924 120.400 -0.013 0.000 3.046 9 D HA -0.211 4.429 4.640 -0.000 0.000 0.210 9 D C 1.037 177.357 176.300 0.033 0.000 1.124 9 D CA 1.564 55.576 54.000 0.019 0.000 0.986 9 D CB -1.289 39.527 40.800 0.027 0.000 1.118 9 D HN 0.666 nan 8.370 nan 0.000 0.416 10 E N -0.076 120.125 120.200 0.003 0.000 2.122 10 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 10 E C 0.873 177.487 176.600 0.024 0.000 0.977 10 E CA 0.197 56.613 56.400 0.027 0.000 0.820 10 E CB 0.214 29.925 29.700 0.019 0.000 0.770 10 E HN 0.312 nan 8.360 nan 0.000 0.462 11 L N 2.143 123.347 121.223 -0.032 0.000 2.426 11 L HA 0.124 4.464 4.340 -0.000 0.000 0.271 11 L C 0.164 177.097 176.870 0.104 0.000 1.169 11 L CA -0.157 54.669 54.840 -0.022 0.000 0.836 11 L CB 0.433 42.466 42.059 -0.043 0.000 1.112 11 L HN 0.254 nan 8.230 nan 0.000 0.465 12 H N 2.574 121.729 119.070 0.140 0.000 2.928 12 H HA 0.085 4.641 4.556 -0.000 0.000 0.338 12 H C -0.412 174.985 175.328 0.116 0.000 1.047 12 H CA -0.209 55.916 56.048 0.130 0.000 1.435 12 H CB 0.567 30.414 29.762 0.141 0.000 1.428 12 H HN 0.403 nan 8.280 nan 0.000 0.590 13 K N 1.927 122.469 120.400 0.237 0.000 2.234 13 K HA 0.057 4.377 4.320 -0.000 0.000 0.277 13 K C 0.989 177.693 176.600 0.172 0.000 1.038 13 K CA -0.270 56.119 56.287 0.170 0.000 0.888 13 K CB 1.508 34.086 32.500 0.130 0.000 1.091 13 K HN 0.681 nan 8.250 nan 0.000 0.467 14 S N 1.194 116.994 115.700 0.167 0.000 2.400 14 S HA -0.232 4.238 4.470 -0.000 0.000 0.232 14 S C 1.966 176.674 174.600 0.180 0.000 1.025 14 S CA 1.754 60.063 58.200 0.181 0.000 0.993 14 S CB -0.371 62.928 63.200 0.165 0.000 0.808 14 S HN 0.654 nan 8.310 nan 0.000 0.478 15 S N 2.201 117.977 115.700 0.126 0.000 2.399 15 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 15 S C 1.684 176.335 174.600 0.084 0.000 1.022 15 S CA 1.001 59.254 58.200 0.088 0.000 0.983 15 S CB -0.581 62.658 63.200 0.065 0.000 0.803 15 S HN 0.615 nan 8.310 nan 0.000 0.480 16 K N 0.125 120.591 120.400 0.110 0.000 2.525 16 K HA 0.186 4.506 4.320 -0.000 0.000 0.192 16 K C -0.249 176.430 176.600 0.132 0.000 1.029 16 K CA -0.004 56.342 56.287 0.098 0.000 1.029 16 K CB -0.067 32.493 32.500 0.101 0.000 0.814 16 K HN 0.485 nan 8.250 nan 0.000 0.503 17 F N 1.338 121.290 119.950 0.002 0.000 2.385 17 F HA 0.080 4.607 4.527 -0.000 0.000 0.360 17 F C 0.945 176.735 175.800 -0.016 0.000 1.122 17 F CA -0.622 57.369 58.000 -0.015 0.000 1.090 17 F CB 1.110 40.089 39.000 -0.035 0.000 1.150 17 F HN -0.114 nan 8.300 nan 0.000 0.472 18 T N 1.599 115.764 114.554 -0.647 0.000 3.069 18 T HA 0.377 4.727 4.350 -0.000 0.000 0.252 18 T C 0.974 175.233 174.700 -0.734 0.000 1.053 18 T CA 0.201 61.982 62.100 -0.532 0.000 0.964 18 T CB -0.343 68.368 68.868 -0.262 0.000 1.005 18 T HN 0.627 nan 8.240 nan 0.000 0.532 19 G N 1.287 109.225 108.800 -1.438 0.000 2.494 19 G HA2 0.590 4.550 3.960 -0.000 0.000 0.270 19 G HA3 0.590 4.550 3.960 -0.000 0.000 0.270 19 G C -0.630 173.925 174.900 -0.575 0.000 1.423 19 G CA -1.059 43.529 45.100 -0.854 0.000 1.055 19 G HN 0.452 nan 8.290 nan 0.000 0.536 20 L N 0.516 121.644 121.223 -0.159 0.000 2.265 20 L HA 0.179 4.518 4.340 -0.000 0.000 0.288 20 L C 1.492 178.429 176.870 0.112 0.000 1.058 20 L CA -0.605 54.147 54.840 -0.146 0.000 0.809 20 L CB 1.621 43.474 42.059 -0.344 0.000 1.179 20 L HN 0.504 nan 8.230 nan 0.000 0.429 21 M N 1.881 121.553 119.600 0.121 0.000 2.446 21 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 21 M C 1.810 178.058 176.300 -0.088 0.000 1.066 21 M CA 1.338 56.664 55.300 0.044 0.000 1.087 21 M CB -0.399 32.255 32.600 0.090 0.000 1.406 21 M HN 0.614 nan 8.290 nan 0.000 0.459 22 E N 0.402 120.530 120.200 -0.121 0.000 2.130 22 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 22 E C 1.469 178.076 176.600 0.012 0.000 0.998 22 E CA 1.742 58.118 56.400 -0.039 0.000 0.806 22 E CB -0.352 29.268 29.700 -0.134 0.000 0.738 22 E HN 0.572 nan 8.360 nan 0.000 0.459 23 N N -0.477 118.228 118.700 0.008 0.000 2.381 23 N HA -0.139 4.601 4.740 -0.000 0.000 0.182 23 N C 1.535 177.106 175.510 0.102 0.000 1.025 23 N CA 1.340 54.468 53.050 0.131 0.000 0.888 23 N CB -0.172 38.482 38.487 0.278 0.000 0.965 23 N HN 0.330 nan 8.380 nan 0.000 0.438 24 M N 0.906 120.336 119.600 -0.282 0.000 2.429 24 M HA 0.073 4.553 4.480 -0.000 0.000 0.265 24 M C 1.886 178.001 176.300 -0.307 0.000 1.120 24 M CA 1.298 56.242 55.300 -0.595 0.000 1.173 24 M CB -0.117 31.701 32.600 -1.304 0.000 1.343 24 M HN -0.165 nan 8.290 nan 0.000 0.464 25 K N 0.087 120.371 120.400 -0.194 0.000 2.044 25 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 25 K C 1.622 178.362 176.600 0.234 0.000 1.049 25 K CA 2.412 58.776 56.287 0.129 0.000 0.927 25 K CB -0.600 32.023 32.500 0.205 0.000 0.713 25 K HN 0.418 nan 8.250 nan 0.000 0.443 26 V N -0.377 119.646 119.914 0.182 0.000 2.688 26 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 26 V C 1.991 178.211 176.094 0.210 0.000 1.084 26 V CA 1.491 63.918 62.300 0.211 0.000 1.103 26 V CB -0.727 31.212 31.823 0.194 0.000 0.688 26 V HN 0.250 nan 8.190 nan 0.000 0.480 27 L N -1.531 119.781 121.223 0.148 0.000 2.291 27 L HA 0.038 4.378 4.340 -0.000 0.000 0.214 27 L C 1.555 178.315 176.870 -0.183 0.000 1.120 27 L CA 1.391 56.216 54.840 -0.025 0.000 0.799 27 L CB -0.342 41.652 42.059 -0.109 0.000 0.925 27 L HN 0.405 nan 8.230 nan 0.000 0.446 28 Y N -1.530 119.001 120.300 0.385 0.000 2.716 28 Y HA 0.238 4.788 4.550 -0.000 0.000 0.260 28 Y C 0.378 176.531 175.900 0.423 0.000 1.141 28 Y CA -0.941 57.411 58.100 0.420 0.000 1.168 28 Y CB 0.102 38.797 38.460 0.391 0.000 1.189 28 Y HN 0.005 nan 8.280 nan 0.000 0.549 29 D N 0.155 120.840 120.400 0.475 0.000 2.507 29 D HA 0.035 4.675 4.640 -0.000 0.000 0.280 29 D C 0.893 177.337 176.300 0.241 0.000 1.219 29 D CA 0.010 54.282 54.000 0.453 0.000 1.085 29 D CB 0.607 41.599 40.800 0.321 0.000 1.134 29 D HN 0.105 nan 8.370 nan 0.000 0.583 30 D N -0.376 120.163 120.400 0.232 0.000 2.126 30 D HA -0.139 4.501 4.640 -0.000 0.000 0.190 30 D C 0.235 176.659 176.300 0.207 0.000 1.001 30 D CA 1.136 55.201 54.000 0.108 0.000 0.841 30 D CB -0.193 40.718 40.800 0.185 0.000 0.949 30 D HN 0.233 nan 8.370 nan 0.000 0.446 31 N N 1.451 120.276 118.700 0.208 0.000 2.518 31 N HA 0.114 4.854 4.740 -0.000 0.000 0.266 31 N C 0.077 175.683 175.510 0.160 0.000 1.196 31 N CA 0.455 53.600 53.050 0.157 0.000 0.947 31 N CB 0.593 39.170 38.487 0.150 0.000 1.098 31 N HN 0.488 nan 8.380 nan 0.000 0.450 32 H N -2.698 116.278 119.070 -0.155 0.000 2.935 32 H HA 0.252 4.808 4.556 -0.000 0.000 0.297 32 H C -1.557 173.536 175.328 -0.391 0.000 1.423 32 H CA -0.757 55.032 56.048 -0.432 0.000 1.161 32 H CB 0.095 29.247 29.762 -1.016 0.000 1.841 32 H HN 0.079 nan 8.280 nan 0.000 0.506 33 V N 1.226 120.853 119.914 -0.478 0.000 2.465 33 V HA 0.431 4.551 4.120 -0.000 0.000 0.279 33 V C 0.259 176.039 176.094 -0.523 0.000 1.045 33 V CA -0.088 61.956 62.300 -0.426 0.000 0.938 33 V CB 1.117 32.705 31.823 -0.391 0.000 0.986 33 V HN 0.757 nan 8.190 nan 0.000 0.467 34 S N 3.562 119.044 115.700 -0.364 0.000 2.668 34 S HA 0.810 5.280 4.470 -0.000 0.000 0.277 34 S C -0.787 173.759 174.600 -0.090 0.000 1.170 34 S CA 0.023 58.086 58.200 -0.229 0.000 0.994 34 S CB 1.243 64.346 63.200 -0.162 0.000 1.051 34 S HN 1.199 nan 8.310 nan 0.000 0.484 35 A N 4.876 127.669 122.820 -0.046 0.000 2.422 35 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 35 A C -1.354 176.254 177.584 0.040 0.000 1.041 35 A CA -0.606 51.421 52.037 -0.016 0.000 0.708 35 A CB 1.003 19.962 19.000 -0.069 0.000 1.257 35 A HN 0.666 nan 8.150 nan 0.000 0.414 36 I N 2.391 123.004 120.570 0.072 0.000 2.378 36 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 36 I C 0.273 176.427 176.117 0.062 0.000 0.992 36 I CA -0.313 61.060 61.300 0.122 0.000 1.154 36 I CB 1.045 39.132 38.000 0.145 0.000 1.315 36 I HN 0.831 nan 8.210 nan 0.000 0.448 37 N N 3.929 122.667 118.700 0.064 0.000 2.681 37 N HA -0.143 4.597 4.740 -0.000 0.000 0.259 37 N C -0.870 174.747 175.510 0.179 0.000 1.066 37 N CA 0.570 53.593 53.050 -0.045 0.000 0.717 37 N CB -0.438 37.803 38.487 -0.410 0.000 0.885 37 N HN 0.535 nan 8.380 nan 0.000 0.547 38 V N -2.068 117.963 119.914 0.195 0.000 3.046 38 V HA 0.781 4.901 4.120 -0.000 0.000 0.316 38 V C 0.255 176.425 176.094 0.125 0.000 1.104 38 V CA -0.991 61.427 62.300 0.197 0.000 1.006 38 V CB 2.395 34.320 31.823 0.170 0.000 1.058 38 V HN 0.284 nan 8.190 nan 0.000 0.440 39 K N 1.673 122.039 120.400 -0.056 0.000 2.378 39 K HA 0.602 4.921 4.320 -0.000 0.000 0.252 39 K C 0.111 176.593 176.600 -0.196 0.000 0.931 39 K CA -0.161 55.980 56.287 -0.242 0.000 0.794 39 K CB 2.027 34.050 32.500 -0.793 0.000 1.181 39 K HN 1.226 nan 8.250 nan 0.000 0.425 40 S N 3.099 118.534 115.700 -0.442 0.000 2.558 40 S HA -0.005 4.465 4.470 -0.000 0.000 0.291 40 S C 0.894 175.258 174.600 -0.394 0.000 1.306 40 S CA -0.172 57.526 58.200 -0.836 0.000 1.056 40 S CB 0.079 62.825 63.200 -0.756 0.000 0.836 40 S HN 0.583 nan 8.310 nan 0.000 0.504 41 I N -1.997 118.377 120.570 -0.325 0.000 4.082 41 I HA 0.590 4.760 4.170 -0.000 0.000 0.337 41 I C 0.139 176.172 176.117 -0.139 0.000 1.352 41 I CA -0.145 61.052 61.300 -0.172 0.000 1.097 41 I CB -0.281 37.658 38.000 -0.102 0.000 1.048 41 I HN 0.615 nan 8.210 nan 0.000 0.393 42 D N -0.264 120.027 120.400 -0.181 0.000 2.809 42 D HA 0.376 5.016 4.640 -0.000 0.000 0.336 42 D C -1.649 174.571 176.300 -0.133 0.000 1.367 42 D CA -0.277 53.654 54.000 -0.116 0.000 0.815 42 D CB 1.259 42.021 40.800 -0.064 0.000 1.381 42 D HN 0.116 nan 8.370 nan 0.000 0.471 43 Q N 0.421 120.181 119.800 -0.066 0.000 2.340 43 Q HA 0.287 4.627 4.340 -0.000 0.000 0.276 43 Q C -0.639 175.388 176.000 0.044 0.000 1.048 43 Q CA -0.609 55.160 55.803 -0.056 0.000 0.832 43 Q CB 2.412 31.116 28.738 -0.058 0.000 1.373 43 Q HN 0.402 nan 8.270 nan 0.000 0.409 44 F N 2.140 121.987 119.950 -0.171 0.000 2.289 44 F HA 0.385 4.912 4.527 -0.001 0.000 0.280 44 F C -0.280 175.403 175.800 -0.194 0.000 1.045 44 F CA 0.674 58.599 58.000 -0.126 0.000 1.236 44 F CB 0.447 39.395 39.000 -0.087 0.000 1.116 44 F HN 0.390 nan 8.300 nan 0.000 0.550 45 L N 0.199 121.060 121.223 -0.603 0.000 2.322 45 L HA 0.176 4.516 4.340 -0.000 0.000 0.269 45 L C 0.978 177.429 176.870 -0.698 0.000 1.012 45 L CA -1.141 53.177 54.840 -0.871 0.000 0.815 45 L CB 1.432 42.646 42.059 -1.408 0.000 1.295 45 L HN 0.350 nan 8.230 nan 0.000 0.438 46 Y N 0.084 120.180 120.300 -0.340 0.000 2.556 46 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 46 Y C 1.361 177.240 175.900 -0.036 0.000 1.149 46 Y CA 0.593 58.613 58.100 -0.132 0.000 1.329 46 Y CB -1.057 37.392 38.460 -0.017 0.000 0.975 46 Y HN 0.449 nan 8.280 nan 0.000 0.561 47 F N 0.494 120.295 119.950 -0.248 0.000 2.641 47 F HA 0.414 4.941 4.527 0.000 0.000 0.302 47 F C -0.517 175.376 175.800 0.156 0.000 1.098 47 F CA -1.388 56.621 58.000 0.014 0.000 1.318 47 F CB -0.457 38.494 39.000 -0.082 0.000 1.035 47 F HN 0.116 nan 8.300 nan 0.000 0.551 48 D N 0.302 120.615 120.400 -0.145 0.000 2.533 48 D HA 0.675 5.315 4.640 -0.000 0.000 0.247 48 D C -1.161 175.163 176.300 0.040 0.000 1.056 48 D CA -0.650 53.353 54.000 0.004 0.000 1.054 48 D CB 1.913 42.580 40.800 -0.222 0.000 1.400 48 D HN 0.124 nan 8.370 nan 0.000 0.533 49 L N -0.127 121.126 121.223 0.050 0.000 2.422 49 L HA 0.505 4.844 4.340 -0.000 0.000 0.264 49 L C -0.831 175.906 176.870 -0.222 0.000 0.984 49 L CA -1.022 53.783 54.840 -0.059 0.000 0.819 49 L CB 2.124 44.230 42.059 0.079 0.000 1.330 49 L HN 0.416 nan 8.230 nan 0.000 0.410 50 I N 1.935 122.286 120.570 -0.364 0.000 2.377 50 I HA 0.382 4.551 4.170 -0.000 0.000 0.293 50 I C -1.125 174.722 176.117 -0.450 0.000 0.987 50 I CA -0.522 60.542 61.300 -0.394 0.000 1.185 50 I CB 1.438 39.232 38.000 -0.343 0.000 1.341 50 I HN 0.391 nan 8.210 nan 0.000 0.455 51 Y N 3.185 123.371 120.300 -0.191 0.000 2.468 51 Y HA 0.282 4.832 4.550 0.000 0.000 0.342 51 Y C 0.547 176.404 175.900 -0.073 0.000 1.021 51 Y CA -0.688 57.345 58.100 -0.112 0.000 1.079 51 Y CB 2.040 40.437 38.460 -0.104 0.000 1.226 51 Y HN 0.388 nan 8.280 nan 0.000 0.460 52 S N 4.125 119.890 115.700 0.108 0.000 2.473 52 S HA 0.571 5.041 4.470 -0.000 0.000 0.312 52 S C -0.865 173.802 174.600 0.111 0.000 1.087 52 S CA -0.296 57.957 58.200 0.089 0.000 1.077 52 S CB -1.077 62.157 63.200 0.056 0.000 1.065 52 S HN 0.507 nan 8.310 nan 0.000 0.510 53 I N 5.051 125.699 120.570 0.129 0.000 2.478 53 I HA 0.397 4.566 4.170 -0.000 0.000 0.287 53 I C -0.389 175.824 176.117 0.161 0.000 1.042 53 I CA -0.954 60.422 61.300 0.127 0.000 1.067 53 I CB 1.868 39.935 38.000 0.112 0.000 1.233 53 I HN 0.260 nan 8.210 nan 0.000 0.431 54 K N 3.866 124.297 120.400 0.051 0.000 2.234 54 K HA 0.187 4.507 4.320 -0.000 0.000 0.282 54 K C -0.507 175.971 176.600 -0.203 0.000 1.039 54 K CA -0.567 55.685 56.287 -0.058 0.000 0.928 54 K CB 1.229 33.697 32.500 -0.053 0.000 1.039 54 K HN 0.453 nan 8.250 nan 0.000 0.470 55 D N 2.376 122.451 120.400 -0.542 0.000 2.383 55 D HA -0.016 4.624 4.640 -0.000 0.000 0.245 55 D C 0.661 176.762 176.300 -0.331 0.000 1.263 55 D CA 0.072 53.642 54.000 -0.718 0.000 0.936 55 D CB 0.454 40.514 40.800 -1.234 0.000 1.053 55 D HN 0.515 nan 8.370 nan 0.000 0.507 56 T N 0.473 114.905 114.554 -0.204 0.000 3.129 56 T HA 0.013 4.363 4.350 -0.000 0.000 0.251 56 T C 1.453 176.095 174.700 -0.098 0.000 1.117 56 T CA 0.187 62.213 62.100 -0.123 0.000 1.034 56 T CB 0.219 69.041 68.868 -0.077 0.000 0.968 56 T HN 0.315 nan 8.240 nan 0.000 0.526 57 K N 1.191 121.522 120.400 -0.114 0.000 2.284 57 K HA 0.221 4.541 4.320 -0.000 0.000 0.198 57 K C 0.807 177.368 176.600 -0.064 0.000 1.048 57 K CA 0.570 56.815 56.287 -0.069 0.000 0.987 57 K CB 0.142 32.609 32.500 -0.056 0.000 0.800 57 K HN 0.468 nan 8.250 nan 0.000 0.486 58 L N -4.321 116.841 121.223 -0.102 0.000 3.914 58 L HA 0.455 4.795 4.340 -0.000 0.000 0.382 58 L C 0.288 177.084 176.870 -0.123 0.000 1.274 58 L CA -0.078 54.710 54.840 -0.087 0.000 1.211 58 L CB 0.127 42.154 42.059 -0.054 0.000 1.447 58 L HN 0.017 nan 8.230 nan 0.000 0.610 59 G N 1.293 109.983 108.800 -0.183 0.000 2.441 59 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.298 59 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.298 59 G C 0.610 175.401 174.900 -0.182 0.000 0.949 59 G CA 1.029 46.005 45.100 -0.206 0.000 1.072 59 G HN 0.510 nan 8.290 nan 0.000 0.512 60 N N -0.874 117.696 118.700 -0.216 0.000 2.463 60 N HA 0.150 4.890 4.740 -0.000 0.000 0.181 60 N C 0.514 176.098 175.510 0.124 0.000 1.078 60 N CA 1.453 54.483 53.050 -0.034 0.000 0.902 60 N CB 0.016 38.543 38.487 0.066 0.000 0.970 60 N HN 0.888 nan 8.380 nan 0.000 0.451 61 Y N -3.255 117.082 120.300 0.063 0.000 2.689 61 Y HA 0.504 5.054 4.550 -0.000 0.000 0.333 61 Y C -0.484 175.431 175.900 0.025 0.000 1.208 61 Y CA -1.126 57.008 58.100 0.056 0.000 1.055 61 Y CB 0.664 39.173 38.460 0.081 0.000 1.304 61 Y HN -0.336 nan 8.280 nan 0.000 0.455 62 D N -0.632 119.925 120.400 0.262 0.000 2.480 62 D HA 0.141 4.781 4.640 -0.000 0.000 0.243 62 D C -0.730 175.701 176.300 0.217 0.000 1.120 62 D CA 0.361 54.460 54.000 0.165 0.000 0.835 62 D CB 0.728 41.578 40.800 0.083 0.000 1.204 62 D HN 0.520 nan 8.370 nan 0.000 0.513 63 N N 0.486 119.348 118.700 0.270 0.000 2.229 63 N HA 0.391 5.131 4.740 -0.000 0.000 0.298 63 N C -1.119 174.467 175.510 0.127 0.000 1.114 63 N CA -0.341 52.836 53.050 0.213 0.000 0.776 63 N CB 3.509 42.168 38.487 0.286 0.000 1.501 63 N HN -0.268 nan 8.380 nan 0.000 0.474 64 V N 1.358 121.219 119.914 -0.088 0.000 2.531 64 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 64 V C 0.167 175.952 176.094 -0.514 0.000 1.034 64 V CA -0.808 61.301 62.300 -0.319 0.000 0.865 64 V CB 2.239 33.875 31.823 -0.313 0.000 0.995 64 V HN 0.527 nan 8.190 nan 0.000 0.424 65 R N 3.471 123.507 120.500 -0.774 0.000 2.221 65 R HA 0.635 4.975 4.340 -0.000 0.000 0.327 65 R C -1.435 174.567 176.300 -0.497 0.000 1.033 65 R CA -0.300 55.305 56.100 -0.825 0.000 0.887 65 R CB 1.404 31.098 30.300 -1.011 0.000 1.057 65 R HN 0.546 nan 8.270 nan 0.000 0.455 66 V N 5.258 124.968 119.914 -0.340 0.000 2.328 66 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 66 V C -0.245 175.599 176.094 -0.416 0.000 1.021 66 V CA -0.581 61.495 62.300 -0.373 0.000 0.838 66 V CB 1.351 33.036 31.823 -0.231 0.000 0.999 66 V HN 0.805 nan 8.190 nan 0.000 0.447 67 E N 4.148 124.083 120.200 -0.441 0.000 2.216 67 E HA 0.578 4.928 4.350 -0.000 0.000 0.279 67 E C -1.245 175.254 176.600 -0.168 0.000 0.997 67 E CA -0.289 56.029 56.400 -0.136 0.000 0.817 67 E CB 1.736 31.444 29.700 0.013 0.000 1.096 67 E HN 0.506 nan 8.360 nan 0.000 0.393 68 F N 0.821 120.961 119.950 0.317 0.000 2.575 68 F HA 0.272 4.799 4.527 -0.000 0.000 0.330 68 F C 1.548 177.463 175.800 0.193 0.000 1.056 68 F CA -0.849 57.302 58.000 0.251 0.000 0.964 68 F CB 1.145 40.279 39.000 0.222 0.000 1.258 68 F HN 0.334 nan 8.300 nan 0.000 0.484 69 K N 0.299 120.891 120.400 0.319 0.000 2.362 69 K HA -0.098 4.222 4.320 -0.000 0.000 0.200 69 K C -0.618 176.045 176.600 0.105 0.000 1.046 69 K CA 1.176 57.540 56.287 0.128 0.000 0.952 69 K CB -0.186 32.365 32.500 0.085 0.000 0.753 69 K HN 0.824 nan 8.250 nan 0.000 0.466 70 N N -2.417 116.413 118.700 0.215 0.000 2.927 70 N HA 0.023 4.763 4.740 -0.000 0.000 0.248 70 N C -0.414 175.273 175.510 0.296 0.000 1.443 70 N CA -0.992 52.184 53.050 0.210 0.000 0.870 70 N CB 0.864 39.425 38.487 0.123 0.000 1.444 70 N HN -0.211 nan 8.380 nan 0.000 0.519 71 K N -0.643 119.960 120.400 0.338 0.000 2.147 71 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 71 K C 0.150 176.823 176.600 0.123 0.000 1.049 71 K CA 1.663 58.148 56.287 0.330 0.000 0.936 71 K CB -0.237 32.436 32.500 0.288 0.000 0.722 71 K HN 0.510 nan 8.250 nan 0.000 0.446 72 D N 0.910 121.346 120.400 0.061 0.000 2.104 72 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 72 D C 1.883 178.124 176.300 -0.098 0.000 0.994 72 D CA 0.850 54.837 54.000 -0.022 0.000 0.830 72 D CB -0.084 40.703 40.800 -0.022 0.000 0.959 72 D HN 0.132 nan 8.370 nan 0.000 0.452 73 L N 0.732 121.893 121.223 -0.104 0.000 1.994 73 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 73 L C 2.493 179.044 176.870 -0.532 0.000 1.071 73 L CA 1.496 56.148 54.840 -0.312 0.000 0.745 73 L CB -1.482 40.403 42.059 -0.291 0.000 0.892 73 L HN -0.024 nan 8.230 nan 0.000 0.431 74 A N -0.149 122.449 122.820 -0.369 0.000 1.892 74 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 74 A C 1.964 179.481 177.584 -0.111 0.000 1.188 74 A CA 2.060 53.991 52.037 -0.177 0.000 0.631 74 A CB -0.596 18.478 19.000 0.122 0.000 0.822 74 A HN 0.434 nan 8.150 nan 0.000 0.447 75 D N -0.651 119.696 120.400 -0.089 0.000 2.144 75 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 75 D C 1.876 178.082 176.300 -0.156 0.000 0.984 75 D CA 1.547 55.495 54.000 -0.087 0.000 0.834 75 D CB -0.281 40.480 40.800 -0.065 0.000 0.955 75 D HN 0.642 nan 8.370 nan 0.000 0.465 76 K N -0.164 120.078 120.400 -0.263 0.000 2.063 76 K HA -0.172 4.148 4.320 -0.000 0.000 0.208 76 K C 1.489 177.770 176.600 -0.532 0.000 1.048 76 K CA 1.218 57.242 56.287 -0.440 0.000 0.928 76 K CB -0.061 32.057 32.500 -0.635 0.000 0.713 76 K HN 0.225 nan 8.250 nan 0.000 0.442 77 Y N 0.036 120.257 120.300 -0.131 0.000 2.458 77 Y HA 0.128 4.678 4.550 -0.000 0.000 0.254 77 Y C 1.971 177.861 175.900 -0.017 0.000 1.120 77 Y CA -0.088 57.985 58.100 -0.045 0.000 1.282 77 Y CB 0.320 38.776 38.460 -0.006 0.000 1.109 77 Y HN 0.010 nan 8.280 nan 0.000 0.526 78 K N 0.872 121.298 120.400 0.042 0.000 2.052 78 K HA -0.243 4.077 4.320 -0.000 0.000 0.215 78 K C 0.378 176.950 176.600 -0.047 0.000 1.053 78 K CA 2.360 58.638 56.287 -0.016 0.000 0.934 78 K CB -0.156 32.318 32.500 -0.044 0.000 0.717 78 K HN 0.233 nan 8.250 nan 0.000 0.450 79 D N 0.486 120.864 120.400 -0.037 0.000 2.388 79 D HA 0.068 4.707 4.640 -0.000 0.000 0.221 79 D C -0.456 175.826 176.300 -0.029 0.000 1.133 79 D CA 0.211 54.178 54.000 -0.055 0.000 0.831 79 D CB 0.521 41.299 40.800 -0.037 0.000 0.962 79 D HN 0.206 nan 8.370 nan 0.000 0.502 80 K N 0.447 120.864 120.400 0.030 0.000 2.138 80 K HA 0.267 4.587 4.320 -0.000 0.000 0.263 80 K C -0.569 176.082 176.600 0.086 0.000 0.965 80 K CA -0.666 55.689 56.287 0.114 0.000 0.868 80 K CB 1.485 34.111 32.500 0.210 0.000 1.083 80 K HN -0.113 nan 8.250 nan 0.000 0.443 81 Y N 1.706 122.094 120.300 0.147 0.000 2.359 81 Y HA 0.143 4.693 4.550 -0.000 0.000 0.334 81 Y C 0.557 176.564 175.900 0.179 0.000 1.058 81 Y CA -0.241 57.940 58.100 0.136 0.000 1.244 81 Y CB 0.769 39.271 38.460 0.070 0.000 1.187 81 Y HN 0.262 nan 8.280 nan 0.000 0.510 82 V N -0.455 119.615 119.914 0.260 0.000 3.156 82 V HA 0.669 4.789 4.120 -0.000 0.000 0.311 82 V C -1.121 175.057 176.094 0.139 0.000 1.208 82 V CA -1.126 61.290 62.300 0.194 0.000 1.063 82 V CB 2.454 34.329 31.823 0.087 0.000 1.098 82 V HN 0.442 nan 8.190 nan 0.000 0.452 83 D N 0.651 121.106 120.400 0.090 0.000 2.256 83 D HA 0.695 5.334 4.640 -0.000 0.000 0.246 83 D C -0.887 175.386 176.300 -0.045 0.000 1.042 83 D CA -0.074 53.974 54.000 0.079 0.000 0.841 83 D CB 2.120 43.001 40.800 0.134 0.000 1.223 83 D HN 0.554 nan 8.370 nan 0.000 0.470 84 V N 2.613 122.472 119.914 -0.093 0.000 2.495 84 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 84 V C -0.781 175.292 176.094 -0.035 0.000 1.031 84 V CA -0.848 61.344 62.300 -0.179 0.000 0.871 84 V CB 1.617 33.196 31.823 -0.408 0.000 0.988 84 V HN 0.440 nan 8.190 nan 0.000 0.432 85 F N 2.784 122.648 119.950 -0.144 0.000 2.573 85 F HA 0.831 5.358 4.527 -0.000 0.000 0.316 85 F C 0.115 175.821 175.800 -0.158 0.000 1.148 85 F CA 0.049 57.990 58.000 -0.099 0.000 0.940 85 F CB 2.085 41.057 39.000 -0.048 0.000 1.214 85 F HN 0.728 nan 8.300 nan 0.000 0.448 86 G N 2.814 111.412 108.800 -0.336 0.000 2.579 86 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 86 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 86 G C -2.040 172.668 174.900 -0.320 0.000 1.484 86 G CA -0.424 44.551 45.100 -0.208 0.000 0.813 86 G HN 0.888 nan 8.290 nan 0.000 0.515 87 A N 1.388 124.107 122.820 -0.168 0.000 2.354 87 A HA 0.596 4.915 4.320 -0.000 0.000 0.281 87 A C 0.530 178.089 177.584 -0.042 0.000 1.174 87 A CA -0.514 51.454 52.037 -0.115 0.000 0.828 87 A CB -0.084 18.926 19.000 0.017 0.000 1.099 87 A HN 0.964 nan 8.150 nan 0.000 0.516 88 N N 1.372 119.999 118.700 -0.121 0.000 2.483 88 N HA 0.666 5.406 4.740 -0.000 0.000 0.285 88 N C -0.792 174.658 175.510 -0.099 0.000 1.210 88 N CA -0.337 52.585 53.050 -0.214 0.000 0.931 88 N CB 1.102 39.299 38.487 -0.483 0.000 1.220 88 N HN 0.648 nan 8.380 nan 0.000 0.542 89 Y N -3.725 116.370 120.300 -0.342 0.000 2.644 89 Y HA 0.561 5.111 4.550 -0.000 0.000 0.338 89 Y C -0.644 174.986 175.900 -0.450 0.000 1.119 89 Y CA -1.043 56.928 58.100 -0.214 0.000 1.060 89 Y CB 0.960 39.401 38.460 -0.031 0.000 1.294 89 Y HN 0.400 nan 8.280 nan 0.000 0.472 90 Y N -0.903 119.463 120.300 0.111 0.000 2.585 90 Y HA 0.218 4.768 4.550 -0.000 0.000 0.272 90 Y C 0.067 176.006 175.900 0.066 0.000 1.119 90 Y CA -0.481 57.613 58.100 -0.009 0.000 1.255 90 Y CB 0.060 38.535 38.460 0.026 0.000 1.284 90 Y HN 0.639 nan 8.280 nan 0.000 0.499 91 Y N 3.424 123.865 120.300 0.235 0.000 2.465 91 Y HA 0.147 4.697 4.550 -0.000 0.000 0.331 91 Y C 0.661 176.610 175.900 0.081 0.000 1.102 91 Y CA -0.466 57.700 58.100 0.110 0.000 1.358 91 Y CB 0.265 38.792 38.460 0.112 0.000 1.213 91 Y HN 0.252 nan 8.280 nan 0.000 0.525 92 Q N 1.861 121.279 119.800 -0.635 0.000 2.465 92 Q HA -0.270 4.069 4.340 -0.000 0.000 0.248 92 Q C -0.276 175.453 176.000 -0.451 0.000 0.819 92 Q CA 1.005 56.476 55.803 -0.555 0.000 1.219 92 Q CB -2.057 26.488 28.738 -0.322 0.000 1.472 92 Q HN 0.653 nan 8.270 nan 0.000 0.630 93 c N 1.594 119.828 118.600 -0.609 0.000 2.281 93 c HA 0.638 5.208 4.570 -0.000 0.000 0.336 93 c C -0.281 173.395 174.090 -0.690 0.000 1.217 93 c CA -0.215 55.839 56.329 -0.458 0.000 1.730 93 c CB -0.648 41.567 42.510 -0.492 0.000 2.338 93 c HN 0.283 nan 8.230 nan 0.000 0.521 94 Y N 5.733 126.021 120.300 -0.020 0.000 2.504 94 Y HA 0.772 5.322 4.550 -0.000 0.000 0.344 94 Y C -0.122 175.661 175.900 -0.194 0.000 1.023 94 Y CA -0.901 57.094 58.100 -0.175 0.000 1.020 94 Y CB 1.568 39.961 38.460 -0.111 0.000 1.282 94 Y HN 0.742 nan 8.280 nan 0.000 0.454 95 F N -0.867 118.807 119.950 -0.461 0.000 2.765 95 F HA 0.589 5.116 4.527 -0.000 0.000 0.313 95 F C -1.501 173.848 175.800 -0.752 0.000 1.136 95 F CA -1.039 56.310 58.000 -1.084 0.000 0.952 95 F CB 1.021 39.680 39.000 -0.568 0.000 1.268 95 F HN 0.305 nan 8.300 nan 0.000 0.441 96 S N 1.911 117.260 115.700 -0.585 0.000 2.472 96 S HA 0.558 5.028 4.470 -0.000 0.000 0.303 96 S C -0.279 174.350 174.600 0.048 0.000 1.099 96 S CA -0.554 57.525 58.200 -0.201 0.000 1.077 96 S CB 1.677 64.804 63.200 -0.121 0.000 1.031 96 S HN 0.956 nan 8.310 nan 0.000 0.487 97 K N 2.946 123.379 120.400 0.054 0.000 4.085 97 K HA 0.511 4.831 4.320 -0.000 0.000 0.195 97 K C -0.313 176.312 176.600 0.041 0.000 1.134 97 K CA -0.289 56.047 56.287 0.082 0.000 1.809 97 K CB 0.183 32.734 32.500 0.084 0.000 2.561 97 K HN 0.656 nan 8.250 nan 0.000 0.604 110 R N 0.136 120.661 120.500 0.042 0.000 3.197 110 R HA 0.581 4.920 4.340 -0.000 0.000 0.271 110 R C -1.686 174.676 176.300 0.103 0.000 0.931 110 R CA 0.112 56.242 56.100 0.050 0.000 0.805 110 R CB 0.493 30.840 30.300 0.078 0.000 1.572 110 R HN 0.853 nan 8.270 nan 0.000 0.462 111 K N -0.424 120.024 120.400 0.081 0.000 2.536 111 K HA 0.692 5.012 4.320 -0.000 0.000 0.269 111 K C -1.258 175.331 176.600 -0.019 0.000 0.965 111 K CA -0.897 55.438 56.287 0.079 0.000 0.860 111 K CB 2.361 34.769 32.500 -0.153 0.000 1.423 111 K HN 0.462 nan 8.250 nan 0.000 0.438 112 T N -0.308 114.113 114.554 -0.221 0.000 2.865 112 T HA 0.621 4.971 4.350 -0.000 0.000 0.294 112 T C -1.332 173.003 174.700 -0.609 0.000 1.119 112 T CA -0.396 61.300 62.100 -0.674 0.000 1.007 112 T CB 1.246 69.363 68.868 -1.251 0.000 1.225 112 T HN 0.733 nan 8.240 nan 0.000 0.515 113 c N 2.726 120.763 118.600 -0.938 0.000 2.889 113 c HA 0.960 5.530 4.570 -0.000 0.000 0.307 113 c C -0.378 173.168 174.090 -0.905 0.000 1.251 113 c CA -0.744 55.015 56.329 -0.949 0.000 1.593 113 c CB 0.977 42.784 42.510 -1.172 0.000 2.104 113 c HN 1.086 nan 8.230 nan 0.000 0.476 114 M N 0.412 119.640 119.600 -0.619 0.000 3.084 114 M HA 0.668 5.148 4.480 -0.000 0.000 0.273 114 M C -2.288 173.741 176.300 -0.452 0.000 1.242 114 M CA -0.701 54.401 55.300 -0.330 0.000 0.819 114 M CB 1.581 34.009 32.600 -0.286 0.000 1.625 114 M HN 0.559 nan 8.290 nan 0.000 0.493 115 Y N 0.022 120.288 120.300 -0.057 0.000 2.499 115 Y HA 0.713 5.263 4.550 0.000 0.000 0.347 115 Y C 1.024 176.808 175.900 -0.194 0.000 0.987 115 Y CA 0.384 58.408 58.100 -0.127 0.000 1.044 115 Y CB 1.948 40.409 38.460 0.001 0.000 1.245 115 Y HN 1.133 nan 8.280 nan 0.000 0.461 116 G N 1.506 110.153 108.800 -0.256 0.000 2.661 116 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.327 116 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.327 116 G C 1.090 175.909 174.900 -0.135 0.000 1.320 116 G CA 0.722 45.716 45.100 -0.177 0.000 0.997 116 G HN 2.056 nan 8.290 nan 0.000 0.543 117 G N -2.952 105.827 108.800 -0.034 0.000 2.153 117 G HA2 0.093 4.053 3.960 -0.000 0.000 0.252 117 G HA3 0.093 4.053 3.960 -0.000 0.000 0.252 117 G C 0.262 175.120 174.900 -0.070 0.000 0.994 117 G CA 1.085 46.159 45.100 -0.043 0.000 0.698 117 G HN 1.796 nan 8.290 nan 0.000 0.521 118 V N 1.159 121.019 119.914 -0.090 0.000 2.459 118 V HA 0.835 4.955 4.120 -0.000 0.000 0.295 118 V C 0.441 176.336 176.094 -0.332 0.000 1.029 118 V CA 0.185 62.347 62.300 -0.230 0.000 0.874 118 V CB 1.876 33.538 31.823 -0.269 0.000 0.985 118 V HN 0.857 nan 8.190 nan 0.000 0.438 119 T N 0.485 114.907 114.554 -0.219 0.000 2.916 119 T HA 0.541 4.891 4.350 -0.000 0.000 0.298 119 T C -0.591 174.122 174.700 0.022 0.000 1.031 119 T CA -0.728 61.319 62.100 -0.087 0.000 0.993 119 T CB 1.837 70.697 68.868 -0.013 0.000 1.045 119 T HN 0.712 nan 8.240 nan 0.000 0.454 120 E N 1.040 121.344 120.200 0.172 0.000 2.414 120 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 120 E C 0.577 177.279 176.600 0.169 0.000 1.000 120 E CA -0.066 56.475 56.400 0.235 0.000 0.914 120 E CB 0.552 30.405 29.700 0.254 0.000 0.948 120 E HN 0.842 nan 8.360 nan 0.000 0.444 121 H N 4.337 123.482 119.070 0.125 0.000 2.260 121 H HA -0.051 4.505 4.556 -0.000 0.000 0.304 121 H C 0.702 176.073 175.328 0.072 0.000 1.059 121 H CA 1.367 57.471 56.048 0.093 0.000 1.305 121 H CB 0.039 29.868 29.762 0.112 0.000 1.388 121 H HN 0.525 nan 8.280 nan 0.000 0.496 122 N N 0.288 119.141 118.700 0.255 0.000 2.357 122 N HA -0.098 4.642 4.740 -0.000 0.000 0.257 122 N C 0.657 176.197 175.510 0.050 0.000 1.250 122 N CA 1.411 54.551 53.050 0.149 0.000 0.862 122 N CB 0.307 38.883 38.487 0.150 0.000 1.066 122 N HN 0.888 nan 8.380 nan 0.000 0.468 123 G N 3.223 112.028 108.800 0.009 0.000 2.184 123 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 123 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 123 G C 0.705 175.589 174.900 -0.027 0.000 0.975 123 G CA 0.574 45.672 45.100 -0.003 0.000 0.642 123 G HN 0.700 nan 8.290 nan 0.000 0.536 124 N N -0.226 118.433 118.700 -0.068 0.000 2.171 124 N HA 0.176 4.916 4.740 -0.000 0.000 0.212 124 N C 0.652 176.087 175.510 -0.125 0.000 1.184 124 N CA 0.094 53.099 53.050 -0.075 0.000 0.888 124 N CB 0.224 38.679 38.487 -0.053 0.000 1.038 124 N HN 0.367 nan 8.380 nan 0.000 0.517 125 Q N 0.394 120.094 119.800 -0.166 0.000 2.260 125 Q HA 0.345 4.685 4.340 -0.000 0.000 0.242 125 Q C -0.463 175.465 176.000 -0.119 0.000 0.932 125 Q CA -0.189 55.507 55.803 -0.178 0.000 0.891 125 Q CB 1.937 30.549 28.738 -0.211 0.000 1.222 125 Q HN 0.232 nan 8.270 nan 0.000 0.453 126 L N 1.054 122.196 121.223 -0.135 0.000 2.346 126 L HA 0.302 4.642 4.340 -0.000 0.000 0.274 126 L C 0.383 177.168 176.870 -0.142 0.000 1.007 126 L CA -0.603 54.167 54.840 -0.117 0.000 0.818 126 L CB 1.505 43.495 42.059 -0.115 0.000 1.284 126 L HN 0.538 nan 8.230 nan 0.000 0.424 127 D N 0.730 121.071 120.400 -0.099 0.000 2.312 127 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 127 D C -0.125 176.106 176.300 -0.114 0.000 0.964 127 D CA 1.404 55.350 54.000 -0.090 0.000 0.877 127 D CB 0.330 41.102 40.800 -0.047 0.000 0.924 127 D HN 0.334 nan 8.370 nan 0.000 0.515 128 K N -1.024 119.295 120.400 -0.134 0.000 2.509 128 K HA 0.296 4.616 4.320 -0.000 0.000 0.266 128 K C -1.269 175.227 176.600 -0.173 0.000 0.987 128 K CA -0.884 55.332 56.287 -0.119 0.000 0.868 128 K CB 1.606 34.102 32.500 -0.008 0.000 1.421 128 K HN -0.147 nan 8.250 nan 0.000 0.444 129 Y N 1.284 121.591 120.300 0.012 0.000 2.425 129 Y HA 0.105 4.655 4.550 -0.000 0.000 0.331 129 Y C 0.742 176.643 175.900 0.003 0.000 1.157 129 Y CA 0.149 58.255 58.100 0.010 0.000 1.372 129 Y CB 0.630 39.100 38.460 0.017 0.000 1.253 129 Y HN 0.282 nan 8.280 nan 0.000 0.536 130 R N 1.617 122.195 120.500 0.131 0.000 2.407 130 R HA 0.490 4.830 4.340 -0.000 0.000 0.303 130 R C -0.892 175.452 176.300 0.073 0.000 0.981 130 R CA -0.413 55.730 56.100 0.071 0.000 0.905 130 R CB 0.822 31.141 30.300 0.032 0.000 1.099 130 R HN 0.668 nan 8.270 nan 0.000 0.459 131 S N 4.129 119.852 115.700 0.039 0.000 2.541 131 S HA 0.476 4.946 4.470 -0.000 0.000 0.283 131 S C -0.287 174.305 174.600 -0.012 0.000 1.196 131 S CA -0.567 57.639 58.200 0.012 0.000 1.062 131 S CB 0.940 64.138 63.200 -0.003 0.000 1.009 131 S HN 0.478 nan 8.310 nan 0.000 0.502 132 I N 2.708 123.256 120.570 -0.035 0.000 2.418 132 I HA 0.250 4.420 4.170 -0.000 0.000 0.287 132 I C 0.437 176.476 176.117 -0.130 0.000 1.008 132 I CA -0.619 60.648 61.300 -0.055 0.000 1.104 132 I CB 2.027 40.013 38.000 -0.024 0.000 1.264 132 I HN 0.599 nan 8.210 nan 0.000 0.438 133 T N 3.596 118.065 114.554 -0.143 0.000 2.851 133 T HA 0.481 4.831 4.350 -0.000 0.000 0.298 133 T C -0.294 174.211 174.700 -0.325 0.000 0.977 133 T CA -0.559 61.407 62.100 -0.224 0.000 1.126 133 T CB 1.137 69.907 68.868 -0.163 0.000 0.916 133 T HN 0.220 nan 8.240 nan 0.000 0.529 134 V N 4.663 124.249 119.914 -0.547 0.000 2.378 134 V HA 0.463 4.583 4.120 -0.000 0.000 0.288 134 V C 0.286 176.016 176.094 -0.608 0.000 1.016 134 V CA -0.923 60.970 62.300 -0.678 0.000 0.840 134 V CB 1.336 32.433 31.823 -1.209 0.000 0.994 134 V HN 0.847 nan 8.190 nan 0.000 0.431 135 R N 3.438 123.676 120.500 -0.436 0.000 2.295 135 R HA 0.630 4.970 4.340 -0.000 0.000 0.324 135 R C -1.142 174.814 176.300 -0.573 0.000 0.968 135 R CA -0.555 55.258 56.100 -0.478 0.000 0.837 135 R CB 2.116 32.178 30.300 -0.396 0.000 1.133 135 R HN 0.503 nan 8.270 nan 0.000 0.450 136 V N 5.077 124.647 119.914 -0.572 0.000 2.394 136 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 136 V C -0.481 175.209 176.094 -0.673 0.000 1.031 136 V CA -0.470 61.549 62.300 -0.469 0.000 0.881 136 V CB 0.944 32.646 31.823 -0.202 0.000 0.982 136 V HN 0.496 nan 8.190 nan 0.000 0.451 137 F N 2.310 122.011 119.950 -0.416 0.000 2.467 137 F HA 0.516 5.043 4.527 -0.000 0.000 0.336 137 F C 0.518 176.194 175.800 -0.206 0.000 1.123 137 F CA -0.621 57.192 58.000 -0.312 0.000 0.964 137 F CB 1.646 40.392 39.000 -0.422 0.000 1.136 137 F HN 0.424 nan 8.300 nan 0.000 0.447 138 E N 3.201 123.433 120.200 0.052 0.000 2.141 138 E HA 0.170 4.520 4.350 -0.000 0.000 0.259 138 E C -1.094 175.577 176.600 0.118 0.000 0.883 138 E CA -0.456 55.994 56.400 0.083 0.000 0.744 138 E CB 0.818 30.585 29.700 0.112 0.000 1.150 138 E HN 0.572 nan 8.360 nan 0.000 0.420 139 D N 2.824 123.300 120.400 0.127 0.000 2.699 139 D HA -0.203 4.437 4.640 -0.000 0.000 0.239 139 D C 0.887 177.257 176.300 0.116 0.000 1.136 139 D CA 1.389 55.455 54.000 0.109 0.000 0.668 139 D CB -1.173 39.680 40.800 0.088 0.000 1.060 139 D HN 1.023 nan 8.370 nan 0.000 0.429 140 G N -0.859 108.040 108.800 0.165 0.000 2.184 140 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.264 140 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.264 140 G C 0.243 175.308 174.900 0.274 0.000 0.975 140 G CA 0.718 45.928 45.100 0.184 0.000 0.642 140 G HN 0.360 nan 8.290 nan 0.000 0.536 141 K N 0.721 121.248 120.400 0.212 0.000 2.213 141 K HA 0.268 4.588 4.320 -0.000 0.000 0.270 141 K C -0.278 176.328 176.600 0.011 0.000 1.002 141 K CA -0.747 55.619 56.287 0.132 0.000 0.868 141 K CB 1.251 33.787 32.500 0.060 0.000 1.093 141 K HN 0.343 nan 8.250 nan 0.000 0.454 142 N N 4.578 123.200 118.700 -0.131 0.000 2.807 142 N HA -0.004 4.736 4.740 -0.000 0.000 0.259 142 N C 0.020 175.376 175.510 -0.258 0.000 1.149 142 N CA -0.291 52.469 53.050 -0.483 0.000 1.042 142 N CB 0.321 38.412 38.487 -0.660 0.000 1.367 142 N HN 0.213 nan 8.380 nan 0.000 0.516 143 L N 2.193 123.304 121.223 -0.186 0.000 2.446 143 L HA 0.250 4.590 4.340 -0.000 0.000 0.219 143 L C 0.177 176.989 176.870 -0.096 0.000 1.116 143 L CA 0.679 55.456 54.840 -0.105 0.000 0.844 143 L CB -0.686 41.339 42.059 -0.057 0.000 0.970 143 L HN 0.552 nan 8.230 nan 0.000 0.457 144 L N -1.693 119.452 121.223 -0.130 0.000 2.455 144 L HA 0.679 5.019 4.340 -0.000 0.000 0.264 144 L C -0.903 175.926 176.870 -0.069 0.000 0.968 144 L CA 0.026 54.840 54.840 -0.043 0.000 0.827 144 L CB 2.239 44.317 42.059 0.033 0.000 1.317 144 L HN -0.157 nan 8.230 nan 0.000 0.407 145 S N 4.014 119.718 115.700 0.008 0.000 2.548 145 S HA 0.894 5.364 4.470 -0.000 0.000 0.276 145 S C -1.367 173.274 174.600 0.068 0.000 1.129 145 S CA -0.396 57.754 58.200 -0.083 0.000 0.931 145 S CB 1.366 64.463 63.200 -0.172 0.000 1.068 145 S HN 0.647 nan 8.310 nan 0.000 0.480 146 F N -0.698 119.148 119.950 -0.175 0.000 2.686 146 F HA 0.721 5.248 4.527 -0.000 0.000 0.311 146 F C -1.434 174.231 175.800 -0.225 0.000 1.128 146 F CA -1.088 56.779 58.000 -0.222 0.000 0.946 146 F CB 0.701 39.470 39.000 -0.385 0.000 1.336 146 F HN 0.255 nan 8.300 nan 0.000 0.457 147 D N 1.691 122.024 120.400 -0.111 0.000 2.181 147 D HA 0.564 5.204 4.640 -0.000 0.000 0.248 147 D C -0.540 175.721 176.300 -0.065 0.000 1.020 147 D CA -0.234 53.675 54.000 -0.152 0.000 0.891 147 D CB 2.402 43.155 40.800 -0.080 0.000 1.187 147 D HN 0.656 nan 8.370 nan 0.000 0.443 148 V N -0.728 119.138 119.914 -0.081 0.000 2.715 148 V HA 0.650 4.770 4.120 -0.000 0.000 0.310 148 V C -0.557 175.535 176.094 -0.003 0.000 1.054 148 V CA -0.887 61.408 62.300 -0.008 0.000 0.928 148 V CB 1.796 33.629 31.823 0.017 0.000 1.007 148 V HN 0.227 nan 8.190 nan 0.000 0.437 149 Q N 1.153 120.960 119.800 0.012 0.000 2.257 149 Q HA 0.852 5.192 4.340 -0.000 0.000 0.262 149 Q C -0.238 175.825 176.000 0.104 0.000 0.997 149 Q CA -0.201 55.636 55.803 0.057 0.000 0.873 149 Q CB 1.932 30.677 28.738 0.011 0.000 1.312 149 Q HN 1.113 nan 8.270 nan 0.000 0.450 150 T N 0.315 114.985 114.554 0.193 0.000 2.942 150 T HA 0.430 4.780 4.350 -0.000 0.000 0.327 150 T C -1.111 173.681 174.700 0.152 0.000 1.360 150 T CA -0.714 61.488 62.100 0.171 0.000 1.055 150 T CB 0.522 69.412 68.868 0.037 0.000 1.261 150 T HN 0.720 nan 8.240 nan 0.000 0.485 151 N N 2.324 121.046 118.700 0.038 0.000 2.275 151 N HA 0.212 4.952 4.740 -0.000 0.000 0.236 151 N C -0.495 174.945 175.510 -0.116 0.000 1.154 151 N CA -0.521 52.416 53.050 -0.188 0.000 0.866 151 N CB 0.214 38.384 38.487 -0.528 0.000 1.093 151 N HN 0.508 nan 8.380 nan 0.000 0.515 152 K N 0.597 120.965 120.400 -0.053 0.000 2.206 152 K HA 0.330 4.650 4.320 -0.000 0.000 0.264 152 K C 0.450 177.029 176.600 -0.035 0.000 0.967 152 K CA -0.656 55.599 56.287 -0.054 0.000 0.844 152 K CB 2.357 34.835 32.500 -0.036 0.000 1.099 152 K HN -0.096 nan 8.250 nan 0.000 0.441 153 K N 1.586 121.964 120.400 -0.037 0.000 2.057 153 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 153 K C 0.106 176.705 176.600 -0.002 0.000 1.049 153 K CA 1.309 57.585 56.287 -0.018 0.000 0.931 153 K CB 0.137 32.626 32.500 -0.018 0.000 0.714 153 K HN 0.326 nan 8.250 nan 0.000 0.440 154 K N 1.475 121.875 120.400 -0.000 0.000 2.358 154 K HA 0.254 4.574 4.320 -0.000 0.000 0.260 154 K C -0.994 175.610 176.600 0.005 0.000 0.956 154 K CA -0.494 55.801 56.287 0.013 0.000 0.834 154 K CB 2.173 34.689 32.500 0.026 0.000 1.102 154 K HN -0.131 nan 8.250 nan 0.000 0.431 155 V N -0.735 119.182 119.914 0.004 0.000 2.815 155 V HA 0.494 4.614 4.120 -0.000 0.000 0.314 155 V C 0.341 176.429 176.094 -0.011 0.000 1.064 155 V CA -1.113 61.179 62.300 -0.014 0.000 0.952 155 V CB 1.392 33.198 31.823 -0.029 0.000 1.020 155 V HN 0.845 nan 8.190 nan 0.000 0.439 156 T N 0.314 114.854 114.554 -0.023 0.000 2.918 156 T HA 0.519 4.868 4.350 -0.000 0.000 0.302 156 T C 1.313 175.991 174.700 -0.037 0.000 1.045 156 T CA 0.183 62.274 62.100 -0.016 0.000 1.114 156 T CB 1.411 70.272 68.868 -0.012 0.000 0.965 156 T HN 1.403 nan 8.240 nan 0.000 0.540 157 A N 1.202 123.994 122.820 -0.048 0.000 1.972 157 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 157 A C 2.408 180.005 177.584 0.021 0.000 1.169 157 A CA 1.781 53.696 52.037 -0.204 0.000 0.635 157 A CB -1.054 17.817 19.000 -0.214 0.000 0.810 157 A HN 1.015 nan 8.150 nan 0.000 0.446 158 Q N -0.213 119.574 119.800 -0.022 0.000 2.077 158 Q HA -0.288 4.052 4.340 -0.000 0.000 0.206 158 Q C 2.068 178.045 176.000 -0.038 0.000 0.989 158 Q CA 2.186 57.786 55.803 -0.338 0.000 0.853 158 Q CB -0.228 28.071 28.738 -0.732 0.000 0.907 158 Q HN 0.813 nan 8.270 nan 0.000 0.418 159 E N -0.006 120.181 120.200 -0.022 0.000 2.051 159 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 159 E C 2.129 178.718 176.600 -0.019 0.000 0.991 159 E CA 1.368 57.672 56.400 -0.161 0.000 0.799 159 E CB -0.191 29.193 29.700 -0.527 0.000 0.748 159 E HN 0.474 nan 8.360 nan 0.000 0.449 160 L N 0.816 122.081 121.223 0.069 0.000 2.046 160 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 160 L C 2.527 179.614 176.870 0.362 0.000 1.077 160 L CA 1.376 56.338 54.840 0.205 0.000 0.747 160 L CB -0.583 41.663 42.059 0.312 0.000 0.896 160 L HN 0.272 nan 8.230 nan 0.000 0.432 161 D N -0.333 120.382 120.400 0.524 0.000 2.084 161 D HA -0.280 4.359 4.640 -0.000 0.000 0.194 161 D C 2.075 178.685 176.300 0.517 0.000 0.990 161 D CA 1.427 55.801 54.000 0.623 0.000 0.826 161 D CB -0.163 41.146 40.800 0.848 0.000 0.971 161 D HN 0.312 nan 8.370 nan 0.000 0.453 162 Y N 0.950 121.531 120.300 0.468 0.000 2.097 162 Y HA -0.174 4.375 4.550 -0.000 0.000 0.282 162 Y C 2.201 178.366 175.900 0.442 0.000 1.152 162 Y CA 1.719 60.160 58.100 0.568 0.000 1.136 162 Y CB -0.525 38.211 38.460 0.460 0.000 0.975 162 Y HN 0.016 nan 8.280 nan 0.000 0.498 163 L N -0.781 120.587 121.223 0.241 0.000 2.046 163 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 163 L C 2.360 179.337 176.870 0.178 0.000 1.077 163 L CA 1.842 56.762 54.840 0.134 0.000 0.747 163 L CB -1.000 41.147 42.059 0.146 0.000 0.896 163 L HN 0.246 nan 8.230 nan 0.000 0.432 164 T N -0.684 114.004 114.554 0.224 0.000 2.701 164 T HA -0.147 4.203 4.350 -0.000 0.000 0.263 164 T C 2.040 176.877 174.700 0.228 0.000 1.040 164 T CA 1.160 63.436 62.100 0.292 0.000 1.147 164 T CB -0.155 68.810 68.868 0.163 0.000 0.865 164 T HN 0.279 nan 8.240 nan 0.000 0.426 165 R N 0.098 120.671 120.500 0.121 0.000 2.096 165 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 165 R C 2.465 178.798 176.300 0.055 0.000 1.127 165 R CA 1.104 57.209 56.100 0.007 0.000 0.968 165 R CB -0.487 29.693 30.300 -0.201 0.000 0.861 165 R HN 0.578 nan 8.270 nan 0.000 0.440 166 H N -0.305 118.739 119.070 -0.043 0.000 2.387 166 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 166 H C 1.743 177.057 175.328 -0.023 0.000 1.090 166 H CA 1.620 57.629 56.048 -0.065 0.000 1.332 166 H CB 0.037 29.614 29.762 -0.308 0.000 1.386 166 H HN 0.205 nan 8.280 nan 0.000 0.516 167 Y N 1.223 121.370 120.300 -0.254 0.000 2.242 167 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 167 Y C 2.507 178.160 175.900 -0.411 0.000 1.137 167 Y CA 1.155 59.008 58.100 -0.412 0.000 1.181 167 Y CB -0.353 37.776 38.460 -0.551 0.000 0.989 167 Y HN 0.127 nan 8.280 nan 0.000 0.527 168 L N -1.445 119.659 121.223 -0.198 0.000 2.141 168 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 168 L C 2.244 178.968 176.870 -0.243 0.000 1.094 168 L CA 0.684 55.386 54.840 -0.230 0.000 0.763 168 L CB -0.580 41.390 42.059 -0.149 0.000 0.908 168 L HN 0.107 nan 8.230 nan 0.000 0.437 169 V N 0.086 119.878 119.914 -0.203 0.000 2.307 169 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 169 V C 2.444 178.435 176.094 -0.172 0.000 1.045 169 V CA 1.753 63.981 62.300 -0.120 0.000 1.024 169 V CB -0.412 31.439 31.823 0.047 0.000 0.651 169 V HN 0.422 nan 8.190 nan 0.000 0.449 170 K N 0.206 120.419 120.400 -0.310 0.000 2.025 170 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 170 K C 1.921 178.328 176.600 -0.321 0.000 1.049 170 K CA 1.603 57.702 56.287 -0.313 0.000 0.933 170 K CB -0.231 32.015 32.500 -0.424 0.000 0.714 170 K HN 0.450 nan 8.250 nan 0.000 0.438 171 N N 0.081 118.502 118.700 -0.466 0.000 2.395 171 N HA -0.022 4.718 4.740 -0.000 0.000 0.175 171 N C 0.981 176.340 175.510 -0.252 0.000 1.029 171 N CA 0.737 53.527 53.050 -0.433 0.000 0.897 171 N CB 0.430 38.470 38.487 -0.745 0.000 0.991 171 N HN 0.030 nan 8.380 nan 0.000 0.441 172 K N 0.698 120.983 120.400 -0.192 0.000 2.447 172 K HA 0.150 4.469 4.320 -0.000 0.000 0.205 172 K C -0.141 176.475 176.600 0.027 0.000 1.059 172 K CA -0.147 56.115 56.287 -0.042 0.000 1.065 172 K CB 0.946 33.449 32.500 0.005 0.000 0.885 172 K HN -0.164 nan 8.250 nan 0.000 0.545 173 K N 1.050 121.422 120.400 -0.046 0.000 3.035 173 K HA -0.200 4.120 4.320 -0.000 0.000 0.262 173 K C 1.080 177.691 176.600 0.019 0.000 1.024 173 K CA 0.243 56.520 56.287 -0.016 0.000 0.748 173 K CB -2.064 30.420 32.500 -0.026 0.000 1.247 173 K HN 0.182 nan 8.250 nan 0.000 0.482 174 L N -0.381 120.813 121.223 -0.048 0.000 2.034 174 L HA -0.192 4.147 4.340 -0.000 0.000 0.217 174 L C 0.650 177.331 176.870 -0.315 0.000 1.077 174 L CA 2.005 56.710 54.840 -0.224 0.000 0.769 174 L CB -0.140 41.561 42.059 -0.596 0.000 0.890 174 L HN 0.331 nan 8.230 nan 0.000 0.435 175 Y N -0.797 119.547 120.300 0.073 0.000 2.425 175 Y HA 0.553 5.103 4.550 -0.000 0.000 0.344 175 Y C 0.298 176.239 175.900 0.067 0.000 0.969 175 Y CA -1.133 56.999 58.100 0.054 0.000 1.052 175 Y CB 1.359 39.844 38.460 0.040 0.000 1.215 175 Y HN 0.070 nan 8.280 nan 0.000 0.451 176 E N 1.153 121.489 120.200 0.225 0.000 2.412 176 E HA 0.223 4.573 4.350 -0.000 0.000 0.255 176 E C -0.049 176.673 176.600 0.204 0.000 0.933 176 E CA -0.865 55.647 56.400 0.186 0.000 0.823 176 E CB 1.398 31.179 29.700 0.135 0.000 1.352 176 E HN 0.578 nan 8.360 nan 0.000 0.406 177 F N 1.623 121.621 119.950 0.079 0.000 2.069 177 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 177 F C 1.595 177.441 175.800 0.076 0.000 1.113 177 F CA 1.945 59.988 58.000 0.072 0.000 1.214 177 F CB 0.033 39.063 39.000 0.050 0.000 0.978 177 F HN 0.327 nan 8.300 nan 0.000 0.474 178 N N -0.419 118.312 118.700 0.053 0.000 2.245 178 N HA -0.057 4.682 4.740 -0.000 0.000 0.185 178 N C 0.750 176.265 175.510 0.009 0.000 1.036 178 N CA 0.948 53.967 53.050 -0.051 0.000 0.857 178 N CB -0.352 38.176 38.487 0.068 0.000 1.015 178 N HN 0.329 nan 8.380 nan 0.000 0.436 179 N N -0.691 118.053 118.700 0.074 0.000 3.600 179 N HA 0.131 4.871 4.740 -0.000 0.000 0.348 179 N C -1.521 174.064 175.510 0.124 0.000 1.649 179 N CA -0.248 52.872 53.050 0.117 0.000 0.710 179 N CB 1.448 39.989 38.487 0.090 0.000 2.380 179 N HN 0.043 nan 8.380 nan 0.000 0.631 180 S N -0.146 115.622 115.700 0.114 0.000 2.570 180 S HA 0.558 5.028 4.470 -0.000 0.000 0.286 180 S C -2.259 172.333 174.600 -0.014 0.000 1.099 180 S CA -1.498 56.757 58.200 0.091 0.000 0.913 180 S CB 1.782 65.085 63.200 0.172 0.000 1.085 180 S HN 0.389 nan 8.310 nan 0.000 0.480 181 P HA 0.085 nan 4.420 nan 0.000 0.237 181 P C -0.626 176.382 177.300 -0.487 0.000 1.178 181 P CA 0.510 63.398 63.100 -0.354 0.000 0.766 181 P CB -0.212 31.183 31.700 -0.508 0.000 0.876 182 Y N -0.289 120.007 120.300 -0.006 0.000 2.360 182 Y HA 0.256 4.805 4.550 -0.000 0.000 0.337 182 Y C 1.824 177.743 175.900 0.031 0.000 1.039 182 Y CA -0.745 57.355 58.100 -0.001 0.000 1.109 182 Y CB 1.519 39.960 38.460 -0.032 0.000 1.201 182 Y HN -0.254 nan 8.280 nan 0.000 0.458 183 E N 1.454 121.762 120.200 0.181 0.000 2.033 183 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 183 E C 0.393 177.087 176.600 0.158 0.000 0.979 183 E CA 1.329 57.813 56.400 0.139 0.000 0.802 183 E CB 0.158 29.921 29.700 0.104 0.000 0.763 183 E HN 0.683 nan 8.360 nan 0.000 0.449 184 T N -3.013 111.636 114.554 0.159 0.000 2.916 184 T HA 0.800 5.150 4.350 -0.000 0.000 0.292 184 T C -0.032 174.748 174.700 0.134 0.000 1.064 184 T CA -0.536 61.655 62.100 0.151 0.000 1.011 184 T CB 1.920 70.864 68.868 0.128 0.000 1.152 184 T HN 0.215 nan 8.240 nan 0.000 0.510 185 G N 0.934 109.823 108.800 0.148 0.000 2.717 185 G HA2 0.555 4.515 3.960 -0.000 0.000 0.300 185 G HA3 0.555 4.515 3.960 -0.000 0.000 0.300 185 G C -1.715 173.310 174.900 0.208 0.000 1.424 185 G CA -0.920 44.231 45.100 0.085 0.000 1.033 185 G HN 1.221 nan 8.290 nan 0.000 0.577 186 Y N 0.677 120.998 120.300 0.035 0.000 2.534 186 Y HA 0.813 5.363 4.550 -0.000 0.000 0.345 186 Y C -1.183 174.772 175.900 0.091 0.000 1.031 186 Y CA -1.802 56.358 58.100 0.100 0.000 1.022 186 Y CB 1.882 40.310 38.460 -0.053 0.000 1.292 186 Y HN 0.605 nan 8.280 nan 0.000 0.459 187 I N 4.260 124.976 120.570 0.243 0.000 2.354 187 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 187 I C -1.048 175.037 176.117 -0.053 0.000 0.989 187 I CA -0.811 60.466 61.300 -0.039 0.000 1.188 187 I CB 0.975 38.942 38.000 -0.054 0.000 1.342 187 I HN 0.839 nan 8.210 nan 0.000 0.457 188 K N 7.312 127.590 120.400 -0.204 0.000 2.235 188 K HA 0.442 4.762 4.320 -0.000 0.000 0.266 188 K C -1.757 174.536 176.600 -0.512 0.000 0.980 188 K CA -0.513 55.690 56.287 -0.139 0.000 0.849 188 K CB 0.994 33.575 32.500 0.134 0.000 1.098 188 K HN 0.435 nan 8.250 nan 0.000 0.445 189 F N 5.300 124.973 119.950 -0.463 0.000 2.404 189 F HA 0.434 4.961 4.527 -0.000 0.000 0.354 189 F C 0.103 175.671 175.800 -0.386 0.000 1.122 189 F CA -0.699 56.981 58.000 -0.533 0.000 1.080 189 F CB 1.014 39.429 39.000 -0.976 0.000 1.131 189 F HN 0.221 nan 8.300 nan 0.000 0.471 190 I N 3.039 123.591 120.570 -0.030 0.000 2.406 190 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 190 I C -0.626 175.527 176.117 0.061 0.000 0.999 190 I CA -0.492 60.820 61.300 0.019 0.000 1.124 190 I CB 1.947 39.954 38.000 0.011 0.000 1.289 190 I HN 0.591 nan 8.210 nan 0.000 0.441 191 E N 6.791 127.045 120.200 0.089 0.000 2.317 191 E HA 0.214 4.564 4.350 -0.000 0.000 0.270 191 E C -1.187 175.459 176.600 0.077 0.000 0.899 191 E CA -0.548 55.906 56.400 0.090 0.000 0.814 191 E CB 0.899 30.674 29.700 0.125 0.000 1.296 191 E HN 0.618 nan 8.360 nan 0.000 0.404 192 N N 4.819 123.552 118.700 0.055 0.000 2.641 192 N HA -0.178 4.562 4.740 -0.000 0.000 0.267 192 N C -0.631 174.908 175.510 0.047 0.000 1.087 192 N CA 1.347 54.424 53.050 0.045 0.000 0.731 192 N CB -0.532 37.982 38.487 0.044 0.000 0.886 192 N HN 0.802 nan 8.380 nan 0.000 0.547 193 E N -2.809 117.416 120.200 0.043 0.000 2.971 193 E HA -0.265 4.085 4.350 -0.000 0.000 0.271 193 E C -0.367 176.266 176.600 0.055 0.000 1.053 193 E CA 1.011 57.436 56.400 0.041 0.000 0.817 193 E CB -1.255 28.465 29.700 0.032 0.000 1.410 193 E HN 0.622 nan 8.360 nan 0.000 0.445 194 N N 0.229 118.974 118.700 0.074 0.000 2.258 194 N HA 0.417 5.157 4.740 -0.000 0.000 0.299 194 N C -0.482 175.111 175.510 0.138 0.000 1.047 194 N CA 0.051 53.163 53.050 0.103 0.000 0.814 194 N CB 2.082 40.634 38.487 0.108 0.000 1.413 194 N HN 0.135 nan 8.380 nan 0.000 0.478 195 S N 0.279 116.078 115.700 0.165 0.000 2.638 195 S HA 0.876 5.346 4.470 -0.000 0.000 0.274 195 S C -1.135 173.636 174.600 0.286 0.000 1.157 195 S CA -0.819 57.480 58.200 0.165 0.000 0.826 195 S CB 1.780 65.038 63.200 0.095 0.000 1.139 195 S HN 0.472 nan 8.310 nan 0.000 0.474 196 F N -1.866 118.162 119.950 0.130 0.000 2.703 196 F HA 0.874 5.401 4.527 -0.000 0.000 0.308 196 F C -1.598 174.261 175.800 0.098 0.000 1.126 196 F CA -1.182 56.824 58.000 0.011 0.000 0.959 196 F CB 0.747 39.681 39.000 -0.110 0.000 1.297 196 F HN 0.953 nan 8.300 nan 0.000 0.441 197 W N 0.831 122.145 121.300 0.022 0.000 3.047 197 W HA 0.755 5.415 4.660 -0.000 0.000 0.341 197 W C -2.628 173.895 176.519 0.006 0.000 1.225 197 W CA -1.819 55.499 57.345 -0.045 0.000 1.150 197 W CB 1.039 30.558 29.460 0.098 0.000 1.470 197 W HN 0.769 nan 8.180 nan 0.000 0.578 198 Y N 0.813 121.498 120.300 0.642 0.000 2.462 198 Y HA 0.166 4.716 4.550 -0.000 0.000 0.346 198 Y C 0.125 176.400 175.900 0.625 0.000 0.976 198 Y CA -1.099 57.264 58.100 0.439 0.000 1.044 198 Y CB 2.132 40.828 38.460 0.393 0.000 1.230 198 Y HN 0.236 nan 8.280 nan 0.000 0.455 199 D N 3.074 123.875 120.400 0.669 0.000 2.343 199 D HA 0.133 4.773 4.640 -0.000 0.000 0.255 199 D C 0.310 176.919 176.300 0.516 0.000 1.187 199 D CA 0.185 54.504 54.000 0.531 0.000 0.875 199 D CB 1.188 42.147 40.800 0.266 0.000 1.136 199 D HN 0.622 nan 8.370 nan 0.000 0.469 200 M N 2.474 122.336 119.600 0.436 0.000 2.558 200 M HA 0.043 4.523 4.480 -0.000 0.000 0.255 200 M C 0.399 176.891 176.300 0.321 0.000 1.113 200 M CA 0.491 56.028 55.300 0.396 0.000 1.097 200 M CB 0.182 32.933 32.600 0.251 0.000 1.426 200 M HN 0.217 nan 8.290 nan 0.000 0.488 201 M N 0.401 120.175 119.600 0.291 0.000 2.423 201 M HA 0.429 4.909 4.480 -0.000 0.000 0.335 201 M C -2.365 174.007 176.300 0.121 0.000 1.177 201 M CA -2.786 52.616 55.300 0.170 0.000 1.038 201 M CB 0.290 33.019 32.600 0.215 0.000 1.641 201 M HN -0.322 nan 8.290 nan 0.000 0.455 202 P HA 0.148 nan 4.420 nan 0.000 0.269 202 P C -0.730 176.392 177.300 -0.296 0.000 1.215 202 P CA -0.175 62.626 63.100 -0.500 0.000 0.780 202 P CB 0.387 31.217 31.700 -1.450 0.000 0.898 203 A N 3.987 126.650 122.820 -0.262 0.000 2.406 203 A HA 0.376 4.695 4.320 -0.000 0.000 0.243 203 A C -1.949 175.560 177.584 -0.125 0.000 1.082 203 A CA -1.009 50.711 52.037 -0.529 0.000 0.786 203 A CB -1.248 17.636 19.000 -0.193 0.000 1.029 203 A HN 0.447 nan 8.150 nan 0.000 0.495 204 P HA 0.450 nan 4.420 nan 0.000 0.272 204 P C 0.334 177.718 177.300 0.139 0.000 1.223 204 P CA 1.092 64.243 63.100 0.087 0.000 0.784 204 P CB 0.843 32.576 31.700 0.054 0.000 0.923 205 G N 1.801 110.683 108.800 0.136 0.000 2.343 205 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.465 205 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.465 205 G C -0.097 174.792 174.900 -0.019 0.000 1.282 205 G CA 0.106 45.252 45.100 0.077 0.000 0.996 205 G HN 0.564 nan 8.290 nan 0.000 0.521 206 D N -0.345 120.026 120.400 -0.049 0.000 2.339 206 D HA 0.118 4.758 4.640 -0.000 0.000 0.217 206 D C 0.641 176.900 176.300 -0.068 0.000 1.050 206 D CA 0.544 54.451 54.000 -0.155 0.000 0.856 206 D CB 0.657 41.397 40.800 -0.100 0.000 0.922 206 D HN 0.586 nan 8.370 nan 0.000 0.518 207 K N -0.366 120.106 120.400 0.119 0.000 2.426 207 K HA 0.396 4.715 4.320 -0.000 0.000 0.251 207 K C -1.978 174.892 176.600 0.449 0.000 0.941 207 K CA -0.897 55.525 56.287 0.225 0.000 0.808 207 K CB 1.983 34.559 32.500 0.126 0.000 1.265 207 K HN -0.123 nan 8.250 nan 0.000 0.432 208 F N 3.230 123.327 119.950 0.246 0.000 2.477 208 F HA 0.303 4.830 4.527 -0.000 0.000 0.335 208 F C -0.907 174.931 175.800 0.063 0.000 1.130 208 F CA -1.159 56.905 58.000 0.107 0.000 0.948 208 F CB 1.420 40.400 39.000 -0.033 0.000 1.154 208 F HN 0.466 nan 8.300 nan 0.000 0.439 209 D N 5.778 125.808 120.400 -0.617 0.000 2.441 209 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 209 D C 0.769 176.545 176.300 -0.873 0.000 1.156 209 D CA 0.204 53.901 54.000 -0.505 0.000 0.896 209 D CB 1.108 41.758 40.800 -0.249 0.000 1.028 209 D HN 0.790 nan 8.370 nan 0.000 0.509 210 Q N 1.385 120.749 119.800 -0.727 0.000 2.030 210 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 210 Q C 1.850 177.604 176.000 -0.410 0.000 0.986 210 Q CA 1.473 56.975 55.803 -0.502 0.000 0.843 210 Q CB -0.115 28.561 28.738 -0.103 0.000 0.904 210 Q HN 0.400 nan 8.270 nan 0.000 0.420 211 S N 0.260 115.606 115.700 -0.590 0.000 2.359 211 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 211 S C 1.799 176.196 174.600 -0.337 0.000 1.035 211 S CA 1.203 58.935 58.200 -0.780 0.000 1.018 211 S CB 0.018 62.776 63.200 -0.737 0.000 0.876 211 S HN 0.186 nan 8.310 nan 0.000 0.448 212 K N -0.211 120.015 120.400 -0.290 0.000 2.148 212 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 212 K C 1.888 178.331 176.600 -0.262 0.000 1.050 212 K CA 1.063 57.203 56.287 -0.245 0.000 0.942 212 K CB -0.681 31.718 32.500 -0.169 0.000 0.724 212 K HN 0.630 nan 8.250 nan 0.000 0.446 213 Y N 1.829 121.926 120.300 -0.338 0.000 2.163 213 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 213 Y C 1.966 177.696 175.900 -0.284 0.000 1.136 213 Y CA 1.263 59.237 58.100 -0.209 0.000 1.147 213 Y CB -0.345 38.092 38.460 -0.038 0.000 0.987 213 Y HN -0.121 nan 8.280 nan 0.000 0.509 214 L N 0.124 121.220 121.223 -0.212 0.000 2.353 214 L HA -0.220 4.120 4.340 -0.000 0.000 0.220 214 L C 2.526 178.998 176.870 -0.663 0.000 1.133 214 L CA 1.115 55.821 54.840 -0.225 0.000 0.798 214 L CB -0.480 41.734 42.059 0.258 0.000 0.922 214 L HN 0.401 nan 8.230 nan 0.000 0.445 215 M N 0.385 119.362 119.600 -1.039 0.000 2.358 215 M HA -0.225 4.255 4.480 -0.000 0.000 0.264 215 M C 2.343 178.169 176.300 -0.790 0.000 1.064 215 M CA 1.394 55.833 55.300 -1.436 0.000 1.093 215 M CB -0.023 32.033 32.600 -0.907 0.000 1.401 215 M HN 0.379 nan 8.290 nan 0.000 0.440 216 M N -1.483 117.671 119.600 -0.744 0.000 2.346 216 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 216 M C 0.652 176.638 176.300 -0.524 0.000 1.064 216 M CA 1.732 56.636 55.300 -0.660 0.000 1.083 216 M CB -1.114 30.941 32.600 -0.908 0.000 1.399 216 M HN 0.248 nan 8.290 nan 0.000 0.435 217 Y N 1.845 121.938 120.300 -0.345 0.000 2.490 217 Y HA 0.080 4.630 4.550 -0.000 0.000 0.281 217 Y C 1.929 177.794 175.900 -0.057 0.000 1.174 217 Y CA 0.305 58.304 58.100 -0.168 0.000 1.295 217 Y CB -0.631 37.794 38.460 -0.059 0.000 1.062 217 Y HN 0.589 nan 8.280 nan 0.000 0.522 218 N N 0.217 118.935 118.700 0.029 0.000 2.571 218 N HA -0.156 4.584 4.740 -0.000 0.000 0.189 218 N C 0.785 176.397 175.510 0.170 0.000 1.154 218 N CA 0.865 53.987 53.050 0.121 0.000 0.907 218 N CB -0.209 38.341 38.487 0.105 0.000 0.977 218 N HN 0.319 nan 8.380 nan 0.000 0.449 219 D N 0.057 120.524 120.400 0.112 0.000 2.349 219 D HA -0.117 4.523 4.640 -0.000 0.000 0.224 219 D C 0.195 176.596 176.300 0.168 0.000 1.029 219 D CA -0.125 53.946 54.000 0.118 0.000 0.879 219 D CB -0.626 40.194 40.800 0.033 0.000 0.906 219 D HN 0.179 nan 8.370 nan 0.000 0.528 220 N N 0.330 119.153 118.700 0.206 0.000 2.708 220 N HA -0.243 4.496 4.740 -0.000 0.000 0.249 220 N C -0.606 174.973 175.510 0.117 0.000 1.097 220 N CA 0.654 53.828 53.050 0.207 0.000 0.710 220 N CB -1.293 37.409 38.487 0.359 0.000 1.032 220 N HN 0.438 nan 8.380 nan 0.000 0.551 221 K N 0.231 120.672 120.400 0.068 0.000 2.484 221 K HA 0.099 4.419 4.320 -0.000 0.000 0.280 221 K C 0.182 176.775 176.600 -0.013 0.000 1.013 221 K CA 0.581 56.853 56.287 -0.024 0.000 1.029 221 K CB 0.335 32.756 32.500 -0.132 0.000 0.902 221 K HN 0.253 nan 8.250 nan 0.000 0.481 222 M N 3.308 122.895 119.600 -0.022 0.000 2.716 222 M HA 0.443 4.923 4.480 -0.000 0.000 0.307 222 M C -0.907 175.405 176.300 0.020 0.000 1.223 222 M CA -1.181 54.123 55.300 0.006 0.000 0.871 222 M CB 2.155 34.773 32.600 0.029 0.000 1.739 222 M HN 0.409 nan 8.290 nan 0.000 0.475 223 V N -2.719 117.222 119.914 0.046 0.000 3.078 223 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 223 V C -1.406 174.724 176.094 0.061 0.000 1.138 223 V CA -1.033 61.319 62.300 0.086 0.000 1.007 223 V CB 2.112 34.017 31.823 0.137 0.000 1.045 223 V HN 0.740 nan 8.190 nan 0.000 0.432 224 D N 2.468 122.907 120.400 0.064 0.000 2.325 224 D HA 0.211 4.851 4.640 -0.000 0.000 0.251 224 D C 1.440 177.767 176.300 0.045 0.000 1.196 224 D CA 0.676 54.703 54.000 0.045 0.000 0.866 224 D CB 1.957 42.782 40.800 0.041 0.000 1.101 224 D HN 0.907 nan 8.370 nan 0.000 0.476 225 S N 2.858 118.577 115.700 0.032 0.000 2.419 225 S HA -0.262 4.208 4.470 -0.000 0.000 0.235 225 S C 1.618 176.233 174.600 0.025 0.000 1.019 225 S CA 0.867 59.085 58.200 0.029 0.000 0.982 225 S CB -0.017 63.194 63.200 0.017 0.000 0.789 225 S HN 0.483 nan 8.310 nan 0.000 0.490 226 K N 1.179 121.591 120.400 0.021 0.000 2.148 226 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 226 K C 0.775 177.387 176.600 0.019 0.000 1.050 226 K CA 1.627 57.923 56.287 0.016 0.000 0.942 226 K CB -0.054 32.453 32.500 0.013 0.000 0.724 226 K HN 0.405 nan 8.250 nan 0.000 0.446 227 D N 0.838 121.255 120.400 0.029 0.000 2.441 227 D HA 0.006 4.646 4.640 -0.000 0.000 0.210 227 D C 0.301 176.626 176.300 0.041 0.000 1.102 227 D CA 0.112 54.131 54.000 0.032 0.000 0.840 227 D CB 0.743 41.564 40.800 0.036 0.000 0.990 227 D HN 0.125 nan 8.370 nan 0.000 0.505 228 V N -0.653 119.293 119.914 0.052 0.000 2.775 228 V HA 0.437 4.557 4.120 -0.000 0.000 0.299 228 V C 0.017 176.133 176.094 0.036 0.000 1.062 228 V CA -0.292 62.050 62.300 0.071 0.000 1.063 228 V CB 1.625 33.518 31.823 0.117 0.000 0.994 228 V HN -0.218 nan 8.190 nan 0.000 0.483 229 K N 4.049 124.463 120.400 0.023 0.000 2.426 229 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 229 K C -1.192 175.362 176.600 -0.077 0.000 0.941 229 K CA -0.492 55.775 56.287 -0.033 0.000 0.808 229 K CB 2.613 35.095 32.500 -0.031 0.000 1.265 229 K HN 0.797 nan 8.250 nan 0.000 0.432 230 I N 1.509 121.983 120.570 -0.161 0.000 2.509 230 I HA 0.334 4.504 4.170 -0.000 0.000 0.293 230 I C -0.325 175.622 176.117 -0.283 0.000 1.020 230 I CA -0.627 60.499 61.300 -0.289 0.000 1.088 230 I CB 2.066 39.861 38.000 -0.343 0.000 1.267 230 I HN 0.364 nan 8.210 nan 0.000 0.430 231 E N 4.661 124.687 120.200 -0.289 0.000 2.246 231 E HA 0.512 4.862 4.350 -0.000 0.000 0.266 231 E C -1.499 174.896 176.600 -0.340 0.000 0.880 231 E CA -0.647 55.610 56.400 -0.239 0.000 0.762 231 E CB 3.105 32.766 29.700 -0.064 0.000 1.180 231 E HN 0.217 nan 8.360 nan 0.000 0.416 232 V N 3.779 123.451 119.914 -0.404 0.000 2.384 232 V HA 0.315 4.435 4.120 -0.000 0.000 0.287 232 V C -1.183 174.596 176.094 -0.524 0.000 1.020 232 V CA -0.722 61.338 62.300 -0.399 0.000 0.850 232 V CB 0.521 32.169 31.823 -0.293 0.000 0.987 232 V HN 0.601 nan 8.190 nan 0.000 0.436 233 Y N 5.458 125.427 120.300 -0.550 0.000 2.334 233 Y HA 0.680 5.229 4.550 -0.000 0.000 0.336 233 Y C -0.009 175.668 175.900 -0.370 0.000 0.960 233 Y CA -0.512 57.291 58.100 -0.494 0.000 1.164 233 Y CB 1.414 39.352 38.460 -0.869 0.000 1.155 233 Y HN 0.436 nan 8.280 nan 0.000 0.478 234 L N 3.260 124.404 121.223 -0.132 0.000 2.342 234 L HA 0.732 5.072 4.340 -0.000 0.000 0.271 234 L C -0.260 176.639 176.870 0.048 0.000 1.008 234 L CA -0.997 53.753 54.840 -0.151 0.000 0.818 234 L CB 2.415 44.129 42.059 -0.576 0.000 1.296 234 L HN 0.557 nan 8.230 nan 0.000 0.427 235 T N -2.208 112.431 114.554 0.142 0.000 2.807 235 T HA 0.498 4.848 4.350 -0.000 0.000 0.279 235 T C -0.077 174.769 174.700 0.244 0.000 0.993 235 T CA -0.665 61.535 62.100 0.168 0.000 0.970 235 T CB 1.518 70.458 68.868 0.119 0.000 0.950 235 T HN 0.438 nan 8.240 nan 0.000 0.441 236 T N 3.201 117.867 114.554 0.186 0.000 2.849 236 T HA 0.397 4.747 4.350 -0.000 0.000 0.284 236 T C 0.411 175.134 174.700 0.039 0.000 1.004 236 T CA -0.757 61.397 62.100 0.089 0.000 1.021 236 T CB 0.740 69.626 68.868 0.031 0.000 1.013 236 T HN 0.558 nan 8.240 nan 0.000 0.527 237 K N 0.000 120.390 120.400 -0.016 0.000 2.780 237 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 237 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 237 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543