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 3aad_1_D DATA FIRST_RESID 1 DATA SEQUENCE MAKVQVNNVV VLDNPSPFYN PFQFEITFEC IEDLSEDLEW KIIYVGSAES DATA SEQUENCE EEYDQVLDSV LVGPVPAGRH MFVFQADAPN PGLIPDADAV GVTVVLITCT DATA SEQUENCE YRGQEFIRVG YYVNNEYTET ELRENPPVKP DFSKLQRNIL ASNPRVTRFH DATA SEQUENCE IN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 A N 2.189 124.999 122.820 -0.017 0.000 2.452 2 A HA 0.942 5.262 4.320 0.000 0.000 0.285 2 A C 0.256 177.769 177.584 -0.117 0.000 1.209 2 A CA -0.364 51.631 52.037 -0.068 0.000 0.940 2 A CB 1.055 20.033 19.000 -0.037 0.000 1.440 2 A HN 0.834 nan 8.150 nan 0.000 0.480 3 K N -1.212 119.059 120.400 -0.215 0.000 2.544 3 K HA 0.272 4.593 4.320 0.000 0.000 0.213 3 K C -0.826 175.647 176.600 -0.211 0.000 1.392 3 K CA 0.527 56.684 56.287 -0.216 0.000 0.980 3 K CB 0.924 33.247 32.500 -0.296 0.000 1.177 3 K HN 0.309 nan 8.250 nan 0.000 0.570 4 V N 3.799 123.554 119.914 -0.265 0.000 2.419 4 V HA 0.256 4.376 4.120 0.000 0.000 0.287 4 V C -0.560 175.552 176.094 0.030 0.000 1.017 4 V CA -0.829 61.385 62.300 -0.145 0.000 0.844 4 V CB 1.891 33.523 31.823 -0.319 0.000 1.011 4 V HN 0.074 nan 8.190 nan 0.000 0.429 5 Q N 2.512 122.380 119.800 0.113 0.000 2.259 5 Q HA 0.537 4.877 4.340 0.000 0.000 0.249 5 Q C -0.572 175.586 176.000 0.263 0.000 0.914 5 Q CA -0.376 55.524 55.803 0.162 0.000 0.904 5 Q CB 2.753 31.567 28.738 0.126 0.000 1.213 5 Q HN 0.529 nan 8.270 nan 0.000 0.428 6 V N 3.397 123.469 119.914 0.264 0.000 2.370 6 V HA 0.153 4.274 4.120 0.000 0.000 0.279 6 V C 0.804 177.044 176.094 0.244 0.000 1.029 6 V CA -0.173 62.330 62.300 0.339 0.000 0.870 6 V CB 1.070 33.091 31.823 0.331 0.000 0.984 6 V HN 0.795 nan 8.190 nan 0.000 0.451 7 N N 3.623 122.469 118.700 0.243 0.000 2.356 7 N HA 0.128 4.868 4.740 0.000 0.000 0.178 7 N C 0.149 175.736 175.510 0.129 0.000 1.075 7 N CA 0.091 53.238 53.050 0.161 0.000 0.889 7 N CB 0.319 38.889 38.487 0.139 0.000 0.999 7 N HN 0.711 nan 8.380 nan 0.000 0.464 8 N N -0.513 118.270 118.700 0.139 0.000 2.928 8 N HA 0.200 4.940 4.740 0.000 0.000 0.247 8 N C -2.191 173.390 175.510 0.119 0.000 1.141 8 N CA -0.396 52.722 53.050 0.113 0.000 0.977 8 N CB 1.582 40.116 38.487 0.079 0.000 1.663 8 N HN -0.304 nan 8.380 nan 0.000 0.509 9 V N 1.967 121.968 119.914 0.146 0.000 2.604 9 V HA 0.696 4.817 4.120 0.000 0.000 0.305 9 V C -0.624 175.568 176.094 0.164 0.000 1.043 9 V CA -0.696 61.711 62.300 0.178 0.000 0.888 9 V CB 1.716 33.716 31.823 0.296 0.000 0.995 9 V HN 0.466 nan 8.190 nan 0.000 0.429 10 V N 4.458 124.450 119.914 0.131 0.000 2.656 10 V HA 0.467 4.587 4.120 0.000 0.000 0.307 10 V C -0.352 175.765 176.094 0.038 0.000 1.051 10 V CA -0.655 61.685 62.300 0.067 0.000 0.893 10 V CB 2.455 34.292 31.823 0.023 0.000 0.999 10 V HN 0.649 nan 8.190 nan 0.000 0.426 11 V N 6.416 126.302 119.914 -0.047 0.000 2.461 11 V HA 0.303 4.424 4.120 0.000 0.000 0.275 11 V C 0.457 176.459 176.094 -0.153 0.000 1.047 11 V CA -0.194 61.993 62.300 -0.188 0.000 0.955 11 V CB 1.132 32.834 31.823 -0.203 0.000 0.988 11 V HN 0.807 nan 8.190 nan 0.000 0.471 12 L N 1.179 122.287 121.223 -0.191 0.000 3.218 12 L HA 0.588 4.928 4.340 0.000 0.000 0.279 12 L C 0.488 177.279 176.870 -0.133 0.000 1.287 12 L CA -0.021 54.743 54.840 -0.126 0.000 1.024 12 L CB 0.101 42.106 42.059 -0.090 0.000 1.409 12 L HN 0.710 nan 8.230 nan 0.000 0.580 13 D N -1.055 119.248 120.400 -0.162 0.000 2.204 13 D HA -0.007 4.633 4.640 0.000 0.000 0.337 13 D C 0.074 176.285 176.300 -0.148 0.000 1.054 13 D CA -0.084 53.817 54.000 -0.166 0.000 0.869 13 D CB 0.254 40.916 40.800 -0.230 0.000 1.548 13 D HN 0.571 nan 8.370 nan 0.000 0.530 14 N N 1.472 120.091 118.700 -0.136 0.000 2.404 14 N HA 0.463 5.204 4.740 0.000 0.000 0.297 14 N C -2.441 173.030 175.510 -0.066 0.000 1.163 14 N CA -1.123 51.863 53.050 -0.105 0.000 0.864 14 N CB 2.174 40.597 38.487 -0.106 0.000 1.247 14 N HN -0.280 nan 8.380 nan 0.000 0.510 15 P HA 0.133 nan 4.420 nan 0.000 0.269 15 P C -1.146 176.125 177.300 -0.048 0.000 1.209 15 P CA -0.210 62.867 63.100 -0.037 0.000 0.776 15 P CB 0.905 32.596 31.700 -0.015 0.000 0.876 16 S N 1.007 116.675 115.700 -0.053 0.000 2.588 16 S HA 0.661 5.131 4.470 0.000 0.000 0.275 16 S C -3.124 171.464 174.600 -0.021 0.000 1.130 16 S CA -1.876 56.284 58.200 -0.067 0.000 0.855 16 S CB 1.375 64.486 63.200 -0.150 0.000 1.116 16 S HN 0.159 nan 8.310 nan 0.000 0.472 17 P HA 0.158 nan 4.420 nan 0.000 0.269 17 P C 0.396 177.747 177.300 0.084 0.000 1.217 17 P CA -0.425 62.727 63.100 0.086 0.000 0.783 17 P CB 0.171 31.931 31.700 0.101 0.000 0.898 18 F N 1.475 121.438 119.950 0.022 0.000 2.293 18 F HA -0.158 4.369 4.527 0.000 0.000 0.300 18 F C 1.449 177.132 175.800 -0.195 0.000 1.086 18 F CA 1.499 59.442 58.000 -0.095 0.000 1.375 18 F CB -0.589 38.370 39.000 -0.069 0.000 1.045 18 F HN 0.263 nan 8.300 nan 0.000 0.516 19 Y N 0.228 120.375 120.300 -0.255 0.000 2.519 19 Y HA 0.055 4.605 4.550 0.000 0.000 0.287 19 Y C 1.028 176.745 175.900 -0.306 0.000 1.128 19 Y CA 0.308 58.198 58.100 -0.350 0.000 1.282 19 Y CB -0.877 37.499 38.460 -0.141 0.000 1.027 19 Y HN -0.061 nan 8.280 nan 0.000 0.551 20 N N 2.120 120.740 118.700 -0.133 0.000 2.492 20 N HA 0.047 4.788 4.740 0.000 0.000 0.260 20 N C -2.581 172.750 175.510 -0.299 0.000 1.215 20 N CA -1.326 51.621 53.050 -0.171 0.000 0.923 20 N CB 0.491 38.883 38.487 -0.158 0.000 1.092 20 N HN -0.080 nan 8.380 nan 0.000 0.448 21 P HA 0.034 nan 4.420 nan 0.000 0.271 21 P C -0.579 176.555 177.300 -0.276 0.000 1.233 21 P CA 0.211 63.214 63.100 -0.163 0.000 0.789 21 P CB 0.486 32.165 31.700 -0.035 0.000 0.951 22 F N 0.130 120.002 119.950 -0.129 0.000 2.378 22 F HA 0.344 4.871 4.527 0.000 0.000 0.319 22 F C 1.117 176.758 175.800 -0.265 0.000 1.155 22 F CA 0.367 58.224 58.000 -0.240 0.000 1.157 22 F CB 0.600 39.514 39.000 -0.143 0.000 1.252 22 F HN 0.126 nan 8.300 nan 0.000 0.550 23 Q N 1.784 121.391 119.800 -0.321 0.000 2.280 23 Q HA 0.378 4.718 4.340 0.000 0.000 0.259 23 Q C -1.870 173.848 176.000 -0.471 0.000 0.964 23 Q CA -0.537 55.132 55.803 -0.224 0.000 0.844 23 Q CB 2.565 31.214 28.738 -0.148 0.000 1.334 23 Q HN 0.477 nan 8.270 nan 0.000 0.423 24 F N 0.796 120.752 119.950 0.010 0.000 2.540 24 F HA 0.282 4.809 4.527 0.000 0.000 0.317 24 F C 0.425 176.142 175.800 -0.138 0.000 1.104 24 F CA -0.705 57.267 58.000 -0.048 0.000 0.913 24 F CB 2.051 41.028 39.000 -0.039 0.000 1.170 24 F HN 0.421 nan 8.300 nan 0.000 0.450 25 E N 4.172 124.389 120.200 0.027 0.000 2.136 25 E HA 0.321 4.671 4.350 0.000 0.000 0.246 25 E C -0.648 175.865 176.600 -0.145 0.000 1.017 25 E CA -0.526 55.809 56.400 -0.108 0.000 0.883 25 E CB 0.353 30.016 29.700 -0.062 0.000 1.199 25 E HN 0.495 nan 8.360 nan 0.000 0.447 26 I N 2.122 122.472 120.570 -0.368 0.000 2.754 26 I HA -0.025 4.145 4.170 0.000 0.000 0.285 26 I C 0.479 176.486 176.117 -0.183 0.000 1.166 26 I CA 0.857 61.981 61.300 -0.293 0.000 1.417 26 I CB 1.162 38.836 38.000 -0.543 0.000 1.382 26 I HN 0.258 nan 8.210 nan 0.000 0.588 27 T N 6.436 120.994 114.554 0.006 0.000 3.198 27 T HA 0.363 4.714 4.350 0.000 0.000 0.352 27 T C -0.516 174.263 174.700 0.133 0.000 1.197 27 T CA -0.466 61.640 62.100 0.009 0.000 1.427 27 T CB -0.321 68.556 68.868 0.015 0.000 0.983 27 T HN 0.312 nan 8.240 nan 0.000 0.560 28 F N 0.074 120.137 119.950 0.188 0.000 2.408 28 F HA 0.875 5.402 4.527 0.000 0.000 0.325 28 F C 0.106 176.045 175.800 0.231 0.000 1.082 28 F CA -1.370 56.772 58.000 0.236 0.000 1.032 28 F CB 0.992 40.205 39.000 0.355 0.000 1.259 28 F HN 0.225 nan 8.300 nan 0.000 0.503 29 E N 0.732 121.234 120.200 0.503 0.000 2.256 29 E HA 0.534 4.885 4.350 0.000 0.000 0.267 29 E C -1.913 174.920 176.600 0.388 0.000 0.892 29 E CA -1.029 55.596 56.400 0.375 0.000 0.775 29 E CB 2.116 31.943 29.700 0.212 0.000 1.207 29 E HN 0.998 nan 8.360 nan 0.000 0.420 30 C N 5.335 124.816 119.300 0.301 0.000 2.397 30 C HA 0.492 4.952 4.460 0.000 0.000 0.325 30 C C 0.256 175.304 174.990 0.097 0.000 1.201 30 C CA -0.504 58.610 59.018 0.161 0.000 1.377 30 C CB -0.689 27.127 27.740 0.127 0.000 2.038 30 C HN 0.827 nan 8.230 nan 0.000 0.457 31 I N 3.699 124.294 120.570 0.041 0.000 3.749 31 I HA 0.367 4.537 4.170 0.000 0.000 0.314 31 I C 0.634 176.757 176.117 0.011 0.000 1.267 31 I CA 0.897 62.216 61.300 0.032 0.000 1.169 31 I CB -0.693 37.319 38.000 0.021 0.000 1.009 31 I HN 0.764 nan 8.210 nan 0.000 0.444 32 E N 0.241 120.440 120.200 -0.003 0.000 2.381 32 E HA 0.195 4.545 4.350 0.000 0.000 0.286 32 E C -1.392 175.193 176.600 -0.025 0.000 0.960 32 E CA -0.681 55.710 56.400 -0.016 0.000 0.793 32 E CB 1.204 30.881 29.700 -0.038 0.000 1.225 32 E HN -0.044 nan 8.360 nan 0.000 0.420 33 D N 2.175 122.571 120.400 -0.006 0.000 2.472 33 D HA 0.191 4.831 4.640 0.000 0.000 0.237 33 D C -0.629 175.651 176.300 -0.032 0.000 1.141 33 D CA 0.669 54.667 54.000 -0.003 0.000 0.875 33 D CB 0.534 41.343 40.800 0.014 0.000 1.192 33 D HN 0.235 nan 8.370 nan 0.000 0.450 34 L N 1.867 123.063 121.223 -0.044 0.000 2.325 34 L HA 0.205 4.545 4.340 0.000 0.000 0.281 34 L C 1.461 178.347 176.870 0.026 0.000 1.004 34 L CA -0.478 54.325 54.840 -0.061 0.000 0.823 34 L CB 1.749 43.674 42.059 -0.224 0.000 1.236 34 L HN 0.381 nan 8.230 nan 0.000 0.415 35 S N 0.697 116.440 115.700 0.071 0.000 2.368 35 S HA -0.085 4.385 4.470 0.000 0.000 0.225 35 S C 0.802 175.465 174.600 0.106 0.000 1.030 35 S CA 0.715 58.962 58.200 0.078 0.000 0.999 35 S CB -0.035 63.204 63.200 0.064 0.000 0.844 35 S HN 0.623 nan 8.310 nan 0.000 0.459 36 E N 1.715 122.041 120.200 0.209 0.000 3.262 36 E HA 0.484 4.834 4.350 0.000 0.000 0.257 36 E C -0.657 176.117 176.600 0.291 0.000 1.195 36 E CA -0.573 55.951 56.400 0.206 0.000 1.160 36 E CB 0.369 30.120 29.700 0.086 0.000 1.416 36 E HN 0.497 nan 8.360 nan 0.000 0.630 37 D N -0.577 119.997 120.400 0.291 0.000 2.645 37 D HA 0.314 4.954 4.640 0.000 0.000 0.228 37 D C -0.745 175.721 176.300 0.277 0.000 1.148 37 D CA -0.612 53.524 54.000 0.227 0.000 0.860 37 D CB 0.577 41.437 40.800 0.101 0.000 1.548 37 D HN 0.171 nan 8.370 nan 0.000 0.460 38 L N 0.244 121.568 121.223 0.168 0.000 2.380 38 L HA 0.267 4.607 4.340 0.000 0.000 0.273 38 L C 0.794 177.676 176.870 0.019 0.000 1.138 38 L CA -0.099 54.795 54.840 0.091 0.000 0.832 38 L CB 0.453 42.478 42.059 -0.058 0.000 1.124 38 L HN 0.412 nan 8.230 nan 0.000 0.454 39 E N 2.675 122.838 120.200 -0.062 0.000 2.113 39 E HA 0.227 4.577 4.350 0.000 0.000 0.273 39 E C -1.583 174.934 176.600 -0.137 0.000 0.924 39 E CA -0.702 55.672 56.400 -0.043 0.000 0.764 39 E CB 0.758 30.446 29.700 -0.021 0.000 1.104 39 E HN 0.377 nan 8.360 nan 0.000 0.406 40 W N 3.775 125.049 121.300 -0.044 0.000 2.376 40 W HA 0.393 5.053 4.660 0.000 0.000 0.322 40 W C 0.011 176.666 176.519 0.227 0.000 1.160 40 W CA -0.466 56.916 57.345 0.062 0.000 1.218 40 W CB 1.146 30.646 29.460 0.067 0.000 1.205 40 W HN 0.293 nan 8.180 nan 0.000 0.559 41 K N 2.752 123.450 120.400 0.496 0.000 2.469 41 K HA 0.623 4.943 4.320 0.000 0.000 0.254 41 K C -1.227 175.488 176.600 0.192 0.000 0.939 41 K CA -0.900 55.592 56.287 0.341 0.000 0.812 41 K CB 2.416 34.986 32.500 0.116 0.000 1.301 41 K HN 0.317 nan 8.250 nan 0.000 0.433 42 I N 3.783 124.358 120.570 0.007 0.000 2.390 42 I HA 0.339 4.510 4.170 0.000 0.000 0.283 42 I C -0.801 175.241 176.117 -0.125 0.000 1.016 42 I CA -0.522 60.651 61.300 -0.211 0.000 1.151 42 I CB 0.927 38.636 38.000 -0.485 0.000 1.293 42 I HN 0.375 nan 8.210 nan 0.000 0.458 43 I N 6.651 127.156 120.570 -0.109 0.000 2.330 43 I HA 0.229 4.399 4.170 0.000 0.000 0.289 43 I C -0.733 175.367 176.117 -0.028 0.000 1.001 43 I CA -0.798 60.475 61.300 -0.045 0.000 1.193 43 I CB 1.140 39.116 38.000 -0.040 0.000 1.345 43 I HN 0.455 nan 8.210 nan 0.000 0.461 44 Y N 6.751 127.005 120.300 -0.077 0.000 2.313 44 Y HA 0.360 4.910 4.550 0.000 0.000 0.332 44 Y C -0.114 175.801 175.900 0.025 0.000 1.071 44 Y CA -0.431 57.653 58.100 -0.026 0.000 1.169 44 Y CB 1.258 39.737 38.460 0.032 0.000 1.192 44 Y HN 0.270 nan 8.280 nan 0.000 0.487 45 V N 8.472 128.147 119.914 -0.399 0.000 2.299 45 V HA 0.168 4.289 4.120 0.000 0.000 0.255 45 V C 1.136 177.148 176.094 -0.137 0.000 1.100 45 V CA 0.411 62.598 62.300 -0.188 0.000 0.938 45 V CB 0.021 31.741 31.823 -0.171 0.000 1.139 45 V HN 1.171 nan 8.190 nan 0.000 0.490 46 G N 3.606 112.504 108.800 0.164 0.000 2.739 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 46 G C 0.805 175.785 174.900 0.132 0.000 1.298 46 G CA 0.999 46.262 45.100 0.272 0.000 0.804 46 G HN 0.635 nan 8.290 nan 0.000 0.623 47 S N -0.116 115.650 115.700 0.109 0.000 2.437 47 S HA 0.562 5.032 4.470 0.000 0.000 0.305 47 S C 0.908 175.547 174.600 0.065 0.000 1.109 47 S CA 0.130 58.356 58.200 0.043 0.000 1.099 47 S CB 1.465 64.642 63.200 -0.038 0.000 1.004 47 S HN 0.722 nan 8.310 nan 0.000 0.475 48 A N 3.603 126.443 122.820 0.033 0.000 2.264 48 A HA 0.062 4.382 4.320 0.000 0.000 0.207 48 A C 1.606 179.219 177.584 0.049 0.000 1.196 48 A CA 1.050 53.108 52.037 0.035 0.000 0.778 48 A CB -0.493 18.524 19.000 0.028 0.000 0.779 48 A HN 0.897 nan 8.150 nan 0.000 0.483 49 E N -0.110 120.129 120.200 0.065 0.000 2.076 49 E HA 0.013 4.363 4.350 0.000 0.000 0.190 49 E C 0.705 177.362 176.600 0.095 0.000 0.979 49 E CA 1.177 57.623 56.400 0.076 0.000 0.807 49 E CB 0.055 29.805 29.700 0.083 0.000 0.761 49 E HN 0.449 nan 8.360 nan 0.000 0.454 50 S N -1.249 114.530 115.700 0.132 0.000 2.552 50 S HA 0.102 4.572 4.470 0.000 0.000 0.272 50 S C -1.054 173.605 174.600 0.099 0.000 1.150 50 S CA -0.514 57.749 58.200 0.106 0.000 0.849 50 S CB 0.984 64.249 63.200 0.108 0.000 1.113 50 S HN 0.261 nan 8.310 nan 0.000 0.458 51 E N 1.254 121.480 120.200 0.043 0.000 2.296 51 E HA 0.201 4.551 4.350 0.000 0.000 0.196 51 E C 0.358 176.950 176.600 -0.013 0.000 1.143 51 E CA -0.046 56.369 56.400 0.025 0.000 1.145 51 E CB 0.001 29.706 29.700 0.008 0.000 1.215 51 E HN 0.676 nan 8.360 nan 0.000 0.447 52 E N -0.239 119.926 120.200 -0.059 0.000 2.538 52 E HA 0.091 4.441 4.350 0.000 0.000 0.207 52 E C 0.024 176.428 176.600 -0.328 0.000 1.002 52 E CA -0.042 56.237 56.400 -0.203 0.000 0.952 52 E CB 0.390 29.915 29.700 -0.291 0.000 1.031 52 E HN 0.398 nan 8.360 nan 0.000 0.476 53 Y N -0.078 120.243 120.300 0.035 0.000 2.432 53 Y HA 0.091 4.641 4.550 0.000 0.000 0.252 53 Y C 0.073 176.017 175.900 0.074 0.000 1.097 53 Y CA -0.837 57.294 58.100 0.052 0.000 1.250 53 Y CB 0.676 39.169 38.460 0.055 0.000 1.245 53 Y HN 0.075 nan 8.280 nan 0.000 0.522 54 D N 1.333 121.847 120.400 0.189 0.000 2.344 54 D HA 0.160 4.800 4.640 0.000 0.000 0.244 54 D C -0.273 176.105 176.300 0.130 0.000 1.134 54 D CA -0.383 53.711 54.000 0.157 0.000 0.930 54 D CB 0.685 41.536 40.800 0.085 0.000 1.175 54 D HN 0.308 nan 8.370 nan 0.000 0.437 55 Q N -0.663 119.229 119.800 0.154 0.000 2.331 55 Q HA 0.499 4.839 4.340 0.000 0.000 0.272 55 Q C -0.690 175.364 176.000 0.090 0.000 1.062 55 Q CA -1.212 54.657 55.803 0.110 0.000 0.806 55 Q CB 1.625 30.428 28.738 0.108 0.000 1.312 55 Q HN 0.415 nan 8.270 nan 0.000 0.431 56 V N 1.207 121.152 119.914 0.052 0.000 2.843 56 V HA 0.159 4.279 4.120 0.000 0.000 0.305 56 V C 0.676 176.794 176.094 0.040 0.000 1.065 56 V CA -0.130 62.193 62.300 0.038 0.000 1.116 56 V CB 0.085 31.928 31.823 0.034 0.000 0.968 56 V HN 0.935 nan 8.190 nan 0.000 0.487 57 L N 0.713 121.954 121.223 0.030 0.000 2.730 57 L HA 0.576 4.916 4.340 0.000 0.000 0.236 57 L C 0.476 177.384 176.870 0.062 0.000 1.061 57 L CA 0.328 55.186 54.840 0.031 0.000 0.898 57 L CB 0.407 42.471 42.059 0.007 0.000 1.270 57 L HN 0.805 nan 8.230 nan 0.000 0.500 58 D N -1.473 118.981 120.400 0.090 0.000 2.677 58 D HA 0.495 5.135 4.640 0.000 0.000 0.298 58 D C -1.358 175.132 176.300 0.316 0.000 1.250 58 D CA -0.200 53.924 54.000 0.206 0.000 0.888 58 D CB 2.269 43.250 40.800 0.302 0.000 1.397 58 D HN -0.156 nan 8.370 nan 0.000 0.461 59 S N 0.596 116.514 115.700 0.363 0.000 2.626 59 S HA 0.571 5.042 4.470 0.000 0.000 0.275 59 S C -2.115 172.591 174.600 0.177 0.000 1.175 59 S CA -0.585 57.796 58.200 0.302 0.000 0.982 59 S CB 0.820 64.116 63.200 0.160 0.000 1.093 59 S HN 0.268 nan 8.310 nan 0.000 0.472 60 V N 5.404 125.344 119.914 0.044 0.000 2.656 60 V HA 0.543 4.663 4.120 0.000 0.000 0.307 60 V C -0.705 175.357 176.094 -0.054 0.000 1.051 60 V CA -0.695 61.534 62.300 -0.119 0.000 0.893 60 V CB 1.795 33.357 31.823 -0.434 0.000 0.999 60 V HN 0.840 nan 8.190 nan 0.000 0.426 61 L N 5.363 126.565 121.223 -0.035 0.000 3.048 61 L HA 0.326 4.666 4.340 0.000 0.000 0.234 61 L C 0.154 177.021 176.870 -0.006 0.000 1.318 61 L CA -0.039 54.803 54.840 0.005 0.000 1.109 61 L CB 0.513 42.578 42.059 0.011 0.000 1.480 61 L HN 0.441 nan 8.230 nan 0.000 0.495 62 V N 1.380 121.270 119.914 -0.040 0.000 2.613 62 V HA 0.303 4.423 4.120 0.000 0.000 0.289 62 V C 1.170 177.281 176.094 0.027 0.000 0.985 62 V CA 0.829 63.087 62.300 -0.069 0.000 1.181 62 V CB -1.330 30.397 31.823 -0.160 0.000 0.883 62 V HN 0.715 nan 8.190 nan 0.000 0.465 63 G N 5.535 114.347 108.800 0.020 0.000 2.321 63 G HA2 0.519 4.479 3.960 0.000 0.000 0.296 63 G HA3 0.519 4.479 3.960 0.000 0.000 0.296 63 G C -3.332 171.589 174.900 0.036 0.000 1.287 63 G CA -0.935 44.190 45.100 0.042 0.000 0.846 63 G HN 0.524 nan 8.290 nan 0.000 0.508 64 P HA 0.411 nan 4.420 nan 0.000 0.271 64 P C -0.487 176.845 177.300 0.055 0.000 1.220 64 P CA -0.325 62.804 63.100 0.048 0.000 0.768 64 P CB 1.560 33.287 31.700 0.044 0.000 0.848 65 V N 5.850 125.786 119.914 0.037 0.000 2.328 65 V HA 0.393 4.513 4.120 0.000 0.000 0.278 65 V C -2.118 173.989 176.094 0.023 0.000 1.021 65 V CA -2.462 59.857 62.300 0.031 0.000 0.838 65 V CB 1.112 32.911 31.823 -0.040 0.000 0.999 65 V HN 0.502 nan 8.190 nan 0.000 0.447 66 P HA 0.354 nan 4.420 nan 0.000 0.312 66 P C -0.248 177.157 177.300 0.175 0.000 1.307 66 P CA -0.222 62.954 63.100 0.125 0.000 0.738 66 P CB 0.864 32.648 31.700 0.140 0.000 1.422 67 A N -1.809 121.106 122.820 0.159 0.000 2.246 67 A HA 0.689 5.009 4.320 0.000 0.000 0.291 67 A C 0.524 178.253 177.584 0.241 0.000 1.103 67 A CA 0.213 52.358 52.037 0.180 0.000 0.844 67 A CB -0.509 18.544 19.000 0.089 0.000 1.136 67 A HN 0.917 nan 8.150 nan 0.000 0.500 68 G N -0.757 108.158 108.800 0.192 0.000 2.525 68 G HA2 0.044 4.005 3.960 0.000 0.000 0.685 68 G HA3 0.044 4.005 3.960 0.000 0.000 0.685 68 G C -0.330 174.667 174.900 0.162 0.000 1.290 68 G CA -0.268 44.893 45.100 0.101 0.000 0.915 68 G HN 0.865 nan 8.290 nan 0.000 0.548 69 R N -0.127 120.381 120.500 0.013 0.000 2.594 69 R HA 0.495 4.835 4.340 0.000 0.000 0.272 69 R C -0.714 175.462 176.300 -0.207 0.000 1.074 69 R CA -0.071 56.028 56.100 -0.003 0.000 1.105 69 R CB 0.171 30.451 30.300 -0.035 0.000 1.008 69 R HN 0.646 nan 8.270 nan 0.000 0.472 70 H N 2.168 121.066 119.070 -0.286 0.000 3.108 70 H HA 0.165 4.721 4.556 0.000 0.000 0.301 70 H C -0.635 174.406 175.328 -0.479 0.000 1.139 70 H CA -0.386 55.375 56.048 -0.479 0.000 1.552 70 H CB 1.147 30.343 29.762 -0.943 0.000 1.663 70 H HN 0.204 nan 8.280 nan 0.000 0.517 71 M N 5.342 124.851 119.600 -0.151 0.000 2.157 71 M HA 0.320 4.800 4.480 0.000 0.000 0.354 71 M C -1.370 174.950 176.300 0.034 0.000 1.170 71 M CA -0.618 54.632 55.300 -0.084 0.000 1.060 71 M CB -0.418 32.142 32.600 -0.067 0.000 1.615 71 M HN 0.607 nan 8.290 nan 0.000 0.460 72 F N 4.096 123.959 119.950 -0.147 0.000 2.814 72 F HA 0.890 5.417 4.527 0.000 0.000 0.353 72 F C -1.672 174.098 175.800 -0.049 0.000 1.177 72 F CA -1.103 56.836 58.000 -0.102 0.000 1.036 72 F CB 0.934 39.857 39.000 -0.129 0.000 1.455 72 F HN 0.152 nan 8.300 nan 0.000 0.520 73 V N 1.928 121.856 119.914 0.025 0.000 2.482 73 V HA 0.317 4.437 4.120 0.000 0.000 0.295 73 V C -1.337 174.872 176.094 0.192 0.000 1.026 73 V CA -0.632 61.650 62.300 -0.030 0.000 0.856 73 V CB 1.533 33.383 31.823 0.045 0.000 1.001 73 V HN 0.782 nan 8.190 nan 0.000 0.424 74 F N 4.379 124.317 119.950 -0.020 0.000 2.411 74 F HA 0.527 5.055 4.527 0.000 0.000 0.352 74 F C 0.375 176.297 175.800 0.204 0.000 1.123 74 F CA -0.469 57.643 58.000 0.186 0.000 1.044 74 F CB 1.094 40.204 39.000 0.184 0.000 1.135 74 F HN 0.469 nan 8.300 nan 0.000 0.461 75 Q N 4.154 124.350 119.800 0.660 0.000 2.257 75 Q HA 0.755 5.095 4.340 0.000 0.000 0.262 75 Q C -1.288 174.884 176.000 0.286 0.000 0.997 75 Q CA -1.105 54.902 55.803 0.341 0.000 0.873 75 Q CB 2.337 31.208 28.738 0.222 0.000 1.312 75 Q HN 0.729 nan 8.270 nan 0.000 0.450 76 A N 2.194 125.115 122.820 0.169 0.000 2.465 76 A HA 0.379 4.699 4.320 0.000 0.000 0.292 76 A C -1.470 176.216 177.584 0.169 0.000 1.041 76 A CA -0.867 51.251 52.037 0.135 0.000 0.718 76 A CB 1.094 20.087 19.000 -0.011 0.000 1.266 76 A HN 0.651 nan 8.150 nan 0.000 0.403 77 D N 2.069 122.531 120.400 0.103 0.000 2.443 77 D HA 0.425 5.065 4.640 0.000 0.000 0.239 77 D C 1.011 177.329 176.300 0.030 0.000 1.136 77 D CA 1.148 55.174 54.000 0.043 0.000 0.879 77 D CB 1.064 41.876 40.800 0.021 0.000 1.195 77 D HN 0.831 nan 8.370 nan 0.000 0.443 78 A N 3.615 126.382 122.820 -0.090 0.000 2.448 78 A HA 0.330 4.650 4.320 0.000 0.000 0.239 78 A C -1.958 175.457 177.584 -0.280 0.000 1.080 78 A CA -0.858 51.038 52.037 -0.235 0.000 0.779 78 A CB -0.388 18.253 19.000 -0.598 0.000 1.026 78 A HN 0.447 nan 8.150 nan 0.000 0.499 79 P HA 0.081 nan 4.420 nan 0.000 0.272 79 P C -0.772 176.352 177.300 -0.294 0.000 1.223 79 P CA -0.345 62.574 63.100 -0.302 0.000 0.784 79 P CB 0.262 31.677 31.700 -0.474 0.000 0.923 80 N N 3.191 121.800 118.700 -0.152 0.000 2.416 80 N HA 0.054 4.794 4.740 0.000 0.000 0.265 80 N C -1.185 174.238 175.510 -0.145 0.000 1.195 80 N CA -1.253 51.719 53.050 -0.129 0.000 0.943 80 N CB 0.125 38.577 38.487 -0.057 0.000 1.115 80 N HN 0.320 nan 8.380 nan 0.000 0.481 81 P HA -0.096 nan 4.420 nan 0.000 0.225 81 P C 1.147 178.228 177.300 -0.366 0.000 1.148 81 P CA 0.758 63.510 63.100 -0.581 0.000 0.779 81 P CB 0.217 31.225 31.700 -1.154 0.000 0.780 82 G N 0.910 109.612 108.800 -0.164 0.000 2.432 82 G HA2 -0.142 3.819 3.960 0.000 0.000 0.219 82 G HA3 -0.142 3.819 3.960 0.000 0.000 0.219 82 G C 1.013 175.917 174.900 0.006 0.000 1.135 82 G CA 0.403 45.475 45.100 -0.047 0.000 0.767 82 G HN 0.408 nan 8.290 nan 0.000 0.550 83 L N -1.218 120.015 121.223 0.017 0.000 2.843 83 L HA 0.705 5.045 4.340 0.000 0.000 0.234 83 L C -0.899 176.041 176.870 0.117 0.000 1.264 83 L CA -0.491 54.405 54.840 0.093 0.000 1.052 83 L CB 0.312 42.439 42.059 0.113 0.000 1.372 83 L HN -0.149 nan 8.230 nan 0.000 0.466 84 I N 0.938 121.548 120.570 0.067 0.000 2.497 84 I HA 0.414 4.584 4.170 0.000 0.000 0.284 84 I C -2.278 173.831 176.117 -0.012 0.000 1.060 84 I CA -1.743 59.596 61.300 0.065 0.000 1.071 84 I CB 2.195 40.261 38.000 0.110 0.000 1.216 84 I HN 0.135 nan 8.210 nan 0.000 0.442 85 P HA -0.020 nan 4.420 nan 0.000 0.261 85 P C 0.028 177.274 177.300 -0.090 0.000 1.165 85 P CA 0.270 63.216 63.100 -0.257 0.000 0.759 85 P CB 0.513 31.920 31.700 -0.488 0.000 0.772 86 D N 2.312 122.684 120.400 -0.047 0.000 2.191 86 D HA -0.263 4.377 4.640 0.000 0.000 0.195 86 D C 1.761 178.045 176.300 -0.027 0.000 1.003 86 D CA 2.178 56.174 54.000 -0.006 0.000 0.867 86 D CB -0.350 40.450 40.800 -0.000 0.000 0.926 86 D HN 0.425 nan 8.370 nan 0.000 0.450 87 A N 0.560 123.351 122.820 -0.047 0.000 1.831 87 A HA -0.128 4.193 4.320 0.000 0.000 0.213 87 A C 1.760 179.318 177.584 -0.044 0.000 1.223 87 A CA 1.053 53.064 52.037 -0.043 0.000 0.604 87 A CB -0.542 18.433 19.000 -0.043 0.000 0.878 87 A HN 0.048 nan 8.150 nan 0.000 0.450 88 D N 0.220 120.590 120.400 -0.050 0.000 2.413 88 D HA 0.211 4.851 4.640 0.000 0.000 0.262 88 D C 1.324 177.621 176.300 -0.006 0.000 1.254 88 D CA 0.644 54.627 54.000 -0.030 0.000 0.942 88 D CB 0.053 40.832 40.800 -0.035 0.000 0.937 88 D HN 0.387 nan 8.370 nan 0.000 0.508 89 A N -0.336 122.469 122.820 -0.026 0.000 1.922 89 A HA 0.056 4.376 4.320 0.000 0.000 0.216 89 A C 1.069 178.578 177.584 -0.126 0.000 1.370 89 A CA 0.210 52.229 52.037 -0.031 0.000 0.627 89 A CB -0.622 18.357 19.000 -0.036 0.000 1.060 89 A HN 0.119 nan 8.150 nan 0.000 0.487 90 V N -1.588 118.205 119.914 -0.200 0.000 2.763 90 V HA 0.539 4.659 4.120 0.000 0.000 0.306 90 V C 0.941 176.954 176.094 -0.135 0.000 1.059 90 V CA -0.177 61.972 62.300 -0.250 0.000 1.138 90 V CB -0.352 31.323 31.823 -0.246 0.000 0.940 90 V HN 2.003 nan 8.190 nan 0.000 0.489 91 G N 2.231 110.956 108.800 -0.126 0.000 2.545 91 G HA2 0.076 4.036 3.960 0.000 0.000 0.211 91 G HA3 0.076 4.036 3.960 0.000 0.000 0.211 91 G C -0.336 174.553 174.900 -0.019 0.000 1.167 91 G CA 0.221 45.285 45.100 -0.060 0.000 1.151 91 G HN 2.176 nan 8.290 nan 0.000 0.581 92 V N 1.363 121.279 119.914 0.005 0.000 2.638 92 V HA 0.923 5.043 4.120 0.000 0.000 0.306 92 V C 0.174 176.298 176.094 0.050 0.000 1.052 92 V CA 1.487 63.811 62.300 0.040 0.000 0.885 92 V CB 1.474 33.321 31.823 0.039 0.000 0.999 92 V HN 2.225 nan 8.190 nan 0.000 0.424 93 T N 3.120 117.711 114.554 0.061 0.000 2.572 93 T HA 0.756 5.106 4.350 0.000 0.000 0.274 93 T C -0.610 174.093 174.700 0.006 0.000 0.949 93 T CA -0.571 61.535 62.100 0.011 0.000 1.126 93 T CB 1.383 70.185 68.868 -0.109 0.000 1.478 93 T HN 0.822 nan 8.240 nan 0.000 0.492 94 V N 0.289 120.120 119.914 -0.139 0.000 2.815 94 V HA 0.780 4.900 4.120 0.000 0.000 0.314 94 V C -0.832 175.120 176.094 -0.236 0.000 1.064 94 V CA -0.770 61.436 62.300 -0.157 0.000 0.952 94 V CB 1.936 33.663 31.823 -0.161 0.000 1.020 94 V HN 0.774 nan 8.190 nan 0.000 0.439 95 V N 4.470 124.308 119.914 -0.127 0.000 2.531 95 V HA 0.509 4.629 4.120 0.000 0.000 0.301 95 V C -0.645 175.369 176.094 -0.134 0.000 1.034 95 V CA -0.407 61.822 62.300 -0.118 0.000 0.865 95 V CB 1.822 33.639 31.823 -0.011 0.000 0.995 95 V HN 0.646 nan 8.190 nan 0.000 0.424 96 L N 6.132 127.253 121.223 -0.170 0.000 2.307 96 L HA 0.613 4.953 4.340 0.000 0.000 0.284 96 L C -0.459 176.289 176.870 -0.204 0.000 1.023 96 L CA -0.259 54.475 54.840 -0.177 0.000 0.810 96 L CB 1.661 43.640 42.059 -0.134 0.000 1.231 96 L HN 0.450 nan 8.230 nan 0.000 0.423 97 I N 2.174 122.616 120.570 -0.213 0.000 2.412 97 I HA 0.476 4.646 4.170 0.000 0.000 0.296 97 I C -0.478 175.604 176.117 -0.059 0.000 0.987 97 I CA -0.253 60.963 61.300 -0.141 0.000 1.180 97 I CB 1.859 39.750 38.000 -0.181 0.000 1.340 97 I HN 0.543 nan 8.210 nan 0.000 0.455 98 T N 3.828 118.385 114.554 0.004 0.000 3.031 98 T HA 0.189 4.539 4.350 0.000 0.000 0.305 98 T C -0.943 173.565 174.700 -0.318 0.000 0.985 98 T CA -0.362 61.642 62.100 -0.159 0.000 1.008 98 T CB 1.168 69.951 68.868 -0.141 0.000 1.005 98 T HN 0.566 nan 8.240 nan 0.000 0.444 99 C N 4.007 122.833 119.300 -0.791 0.000 2.285 99 C HA 0.698 5.159 4.460 0.000 0.000 0.335 99 C C 0.468 174.824 174.990 -1.057 0.000 1.267 99 C CA 0.034 58.265 59.018 -1.312 0.000 1.762 99 C CB -0.773 25.634 27.740 -2.222 0.000 2.365 99 C HN 0.961 nan 8.230 nan 0.000 0.527 100 T N 5.620 119.861 114.554 -0.522 0.000 2.779 100 T HA 0.442 4.792 4.350 0.000 0.000 0.280 100 T C -1.149 173.607 174.700 0.094 0.000 0.987 100 T CA -0.123 61.872 62.100 -0.175 0.000 0.966 100 T CB 1.024 69.802 68.868 -0.149 0.000 0.933 100 T HN 0.626 nan 8.240 nan 0.000 0.442 101 Y N 2.098 122.478 120.300 0.132 0.000 2.462 101 Y HA 0.455 5.005 4.550 0.000 0.000 0.346 101 Y C 0.824 176.706 175.900 -0.031 0.000 0.976 101 Y CA -1.477 56.637 58.100 0.023 0.000 1.044 101 Y CB 1.178 39.603 38.460 -0.057 0.000 1.230 101 Y HN 0.691 nan 8.280 nan 0.000 0.455 102 R N 3.551 123.424 120.500 -1.045 0.000 3.610 102 R HA -0.238 4.102 4.340 0.000 0.000 0.274 102 R C 0.906 177.009 176.300 -0.329 0.000 1.123 102 R CA 1.193 56.847 56.100 -0.745 0.000 0.747 102 R CB -1.762 28.118 30.300 -0.702 0.000 1.149 102 R HN 1.439 nan 8.270 nan 0.000 0.471 103 G N -0.422 108.241 108.800 -0.229 0.000 2.168 103 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 103 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 103 G C -0.031 174.800 174.900 -0.115 0.000 0.977 103 G CA 0.783 45.798 45.100 -0.143 0.000 0.659 103 G HN 0.508 nan 8.290 nan 0.000 0.533 104 Q N 0.182 119.929 119.800 -0.089 0.000 2.325 104 Q HA 0.422 4.762 4.340 0.000 0.000 0.262 104 Q C 0.036 176.037 176.000 0.003 0.000 0.968 104 Q CA -0.499 55.272 55.803 -0.052 0.000 0.877 104 Q CB 1.512 30.236 28.738 -0.024 0.000 1.253 104 Q HN 0.527 nan 8.270 nan 0.000 0.448 105 E N 3.182 123.317 120.200 -0.108 0.000 2.328 105 E HA -0.011 4.340 4.350 0.000 0.000 0.265 105 E C -0.445 176.108 176.600 -0.079 0.000 1.057 105 E CA -0.043 56.249 56.400 -0.180 0.000 0.916 105 E CB 0.320 29.836 29.700 -0.307 0.000 0.993 105 E HN 0.651 nan 8.360 nan 0.000 0.446 106 F N 4.493 124.380 119.950 -0.106 0.000 2.682 106 F HA 0.450 4.977 4.527 0.000 0.000 0.308 106 F C -0.287 175.529 175.800 0.027 0.000 1.093 106 F CA -0.700 57.289 58.000 -0.019 0.000 1.244 106 F CB 0.502 39.470 39.000 -0.053 0.000 1.052 106 F HN 0.273 nan 8.300 nan 0.000 0.573 107 I N 0.947 121.322 120.570 -0.325 0.000 2.715 107 I HA 0.355 4.525 4.170 0.000 0.000 0.288 107 I C -1.404 174.608 176.117 -0.175 0.000 1.371 107 I CA -0.656 60.519 61.300 -0.208 0.000 1.056 107 I CB 1.578 39.384 38.000 -0.323 0.000 1.339 107 I HN 0.026 nan 8.210 nan 0.000 0.425 108 R N 6.383 126.861 120.500 -0.036 0.000 2.312 108 R HA 0.519 4.860 4.340 0.000 0.000 0.310 108 R C -1.377 174.852 176.300 -0.117 0.000 1.064 108 R CA -0.598 55.468 56.100 -0.057 0.000 0.983 108 R CB 1.706 32.036 30.300 0.050 0.000 1.139 108 R HN 0.360 nan 8.270 nan 0.000 0.536 109 V N 2.681 122.498 119.914 -0.162 0.000 2.389 109 V HA 0.372 4.492 4.120 0.000 0.000 0.264 109 V C 0.593 176.467 176.094 -0.367 0.000 1.049 109 V CA -0.280 61.859 62.300 -0.268 0.000 0.932 109 V CB 1.394 33.066 31.823 -0.252 0.000 1.011 109 V HN 0.817 nan 8.190 nan 0.000 0.475 110 G N 4.523 113.067 108.800 -0.427 0.000 2.605 110 G HA2 0.569 4.529 3.960 0.000 0.000 0.304 110 G HA3 0.569 4.529 3.960 0.000 0.000 0.304 110 G C -1.190 173.375 174.900 -0.558 0.000 1.333 110 G CA -0.334 44.522 45.100 -0.408 0.000 0.973 110 G HN 0.523 nan 8.290 nan 0.000 0.507 111 Y N 0.844 120.958 120.300 -0.309 0.000 2.376 111 Y HA 0.431 4.982 4.550 0.000 0.000 0.325 111 Y C 0.042 175.718 175.900 -0.374 0.000 1.199 111 Y CA -0.663 57.272 58.100 -0.276 0.000 1.206 111 Y CB 1.627 40.068 38.460 -0.032 0.000 1.229 111 Y HN 0.499 nan 8.280 nan 0.000 0.480 112 Y N 1.652 122.097 120.300 0.241 0.000 2.304 112 Y HA 0.438 4.988 4.550 0.000 0.000 0.328 112 Y C 0.025 176.010 175.900 0.141 0.000 1.123 112 Y CA -0.848 57.332 58.100 0.133 0.000 1.218 112 Y CB 0.974 39.488 38.460 0.090 0.000 1.207 112 Y HN 0.286 nan 8.280 nan 0.000 0.495 113 V N 0.567 120.626 119.914 0.242 0.000 2.656 113 V HA 0.615 4.735 4.120 0.000 0.000 0.307 113 V C -1.203 174.986 176.094 0.157 0.000 1.051 113 V CA -0.845 61.578 62.300 0.204 0.000 0.893 113 V CB 1.980 33.955 31.823 0.255 0.000 0.999 113 V HN 0.774 nan 8.190 nan 0.000 0.426 114 N N 3.848 122.623 118.700 0.125 0.000 2.518 114 N HA 0.415 5.155 4.740 0.000 0.000 0.254 114 N C -1.061 174.478 175.510 0.047 0.000 0.979 114 N CA -0.345 52.748 53.050 0.072 0.000 0.930 114 N CB 0.888 39.405 38.487 0.050 0.000 1.152 114 N HN 0.834 nan 8.380 nan 0.000 0.505 115 N N 2.656 121.368 118.700 0.021 0.000 2.414 115 N HA 0.217 4.957 4.740 0.000 0.000 0.256 115 N C -0.801 174.613 175.510 -0.159 0.000 1.029 115 N CA -0.055 52.963 53.050 -0.053 0.000 0.948 115 N CB 1.057 39.500 38.487 -0.073 0.000 1.102 115 N HN 0.660 nan 8.380 nan 0.000 0.496 116 E N 1.084 121.176 120.200 -0.181 0.000 2.366 116 E HA 0.290 4.640 4.350 0.000 0.000 0.278 116 E C -1.187 175.289 176.600 -0.207 0.000 0.923 116 E CA -0.799 55.473 56.400 -0.213 0.000 0.761 116 E CB 0.912 30.566 29.700 -0.075 0.000 1.231 116 E HN 0.300 nan 8.360 nan 0.000 0.443 117 Y N 0.825 121.101 120.300 -0.040 0.000 2.357 117 Y HA 0.126 4.677 4.550 0.000 0.000 0.340 117 Y C 1.855 177.746 175.900 -0.015 0.000 1.260 117 Y CA 0.582 58.663 58.100 -0.031 0.000 1.425 117 Y CB 1.147 39.580 38.460 -0.045 0.000 1.326 117 Y HN 0.750 nan 8.280 nan 0.000 0.580 118 T N -2.964 111.691 114.554 0.169 0.000 3.111 118 T HA 0.038 4.388 4.350 0.000 0.000 0.236 118 T C 0.444 175.181 174.700 0.062 0.000 0.984 118 T CA -0.185 61.968 62.100 0.087 0.000 1.195 118 T CB -0.052 68.856 68.868 0.066 0.000 0.929 118 T HN 0.365 nan 8.240 nan 0.000 0.431 119 E N 3.968 124.199 120.200 0.051 0.000 2.265 119 E HA 0.101 4.451 4.350 0.000 0.000 0.272 119 E C 0.039 176.647 176.600 0.013 0.000 1.067 119 E CA -0.002 56.411 56.400 0.022 0.000 0.900 119 E CB 0.881 30.584 29.700 0.006 0.000 1.017 119 E HN 0.546 nan 8.360 nan 0.000 0.431 120 T N 2.527 117.088 114.554 0.011 0.000 4.657 120 T HA 0.020 4.370 4.350 0.000 0.000 0.215 120 T C 0.525 175.216 174.700 -0.014 0.000 0.756 120 T CA 0.103 62.208 62.100 0.007 0.000 1.395 120 T CB 0.118 68.990 68.868 0.007 0.000 1.396 120 T HN 0.322 nan 8.240 nan 0.000 0.898 121 E N 0.532 120.711 120.200 -0.035 0.000 3.208 121 E HA 0.269 4.619 4.350 0.000 0.000 0.217 121 E C 2.016 178.539 176.600 -0.129 0.000 1.211 121 E CA -0.312 56.045 56.400 -0.072 0.000 1.104 121 E CB -0.355 29.297 29.700 -0.079 0.000 2.792 121 E HN 0.396 nan 8.360 nan 0.000 0.552 122 L N 2.018 123.093 121.223 -0.247 0.000 2.263 122 L HA -0.123 4.218 4.340 0.000 0.000 0.216 122 L C 2.715 179.374 176.870 -0.351 0.000 1.111 122 L CA 0.951 55.512 54.840 -0.466 0.000 0.773 122 L CB -0.398 41.100 42.059 -0.935 0.000 0.906 122 L HN 0.165 nan 8.230 nan 0.000 0.439 123 R N 0.430 120.872 120.500 -0.096 0.000 2.088 123 R HA -0.179 4.161 4.340 0.000 0.000 0.232 123 R C 2.137 178.459 176.300 0.037 0.000 1.136 123 R CA 1.689 57.853 56.100 0.108 0.000 0.926 123 R CB -0.084 30.275 30.300 0.097 0.000 0.837 123 R HN 0.305 nan 8.270 nan 0.000 0.429 124 E N 0.540 120.736 120.200 -0.007 0.000 2.077 124 E HA -0.112 4.238 4.350 0.000 0.000 0.193 124 E C 0.131 176.721 176.600 -0.017 0.000 0.989 124 E CA 1.001 57.396 56.400 -0.009 0.000 0.800 124 E CB -0.196 29.495 29.700 -0.016 0.000 0.746 124 E HN 0.317 nan 8.360 nan 0.000 0.452 125 N N 1.275 119.951 118.700 -0.041 0.000 2.976 125 N HA 0.208 4.948 4.740 0.000 0.000 0.255 125 N C -2.716 172.759 175.510 -0.059 0.000 1.312 125 N CA -1.506 51.519 53.050 -0.042 0.000 0.897 125 N CB 1.196 39.656 38.487 -0.045 0.000 1.184 125 N HN -0.122 nan 8.380 nan 0.000 0.497 126 P HA 0.075 nan 4.420 nan 0.000 0.261 126 P C -2.185 175.095 177.300 -0.033 0.000 1.203 126 P CA -0.619 62.477 63.100 -0.006 0.000 0.767 126 P CB -0.116 31.623 31.700 0.065 0.000 0.785 127 P HA -0.047 nan 4.420 nan 0.000 0.267 127 P C 1.050 178.333 177.300 -0.029 0.000 1.200 127 P CA -0.082 62.976 63.100 -0.069 0.000 0.772 127 P CB 0.746 32.380 31.700 -0.111 0.000 0.855 128 V N 1.300 121.201 119.914 -0.022 0.000 2.220 128 V HA -0.217 3.903 4.120 0.000 0.000 0.250 128 V C 1.424 177.517 176.094 -0.002 0.000 1.056 128 V CA 1.737 64.032 62.300 -0.008 0.000 1.016 128 V CB -0.942 30.878 31.823 -0.004 0.000 0.639 128 V HN 0.578 nan 8.190 nan 0.000 0.446 129 K N 1.037 121.439 120.400 0.004 0.000 2.276 129 K HA 0.296 4.616 4.320 0.000 0.000 0.283 129 K C -2.478 174.115 176.600 -0.013 0.000 1.044 129 K CA -1.957 54.341 56.287 0.018 0.000 0.944 129 K CB 1.100 33.628 32.500 0.047 0.000 1.012 129 K HN 0.232 nan 8.250 nan 0.000 0.472 130 P HA 0.012 nan 4.420 nan 0.000 0.267 130 P C -0.702 176.391 177.300 -0.345 0.000 1.205 130 P CA -0.025 62.929 63.100 -0.243 0.000 0.765 130 P CB 0.493 31.898 31.700 -0.492 0.000 0.828 131 D N 2.516 122.811 120.400 -0.175 0.000 2.349 131 D HA 0.185 4.825 4.640 0.000 0.000 0.232 131 D C 0.004 176.305 176.300 0.001 0.000 1.071 131 D CA -0.479 53.512 54.000 -0.015 0.000 0.832 131 D CB 0.435 41.270 40.800 0.060 0.000 1.086 131 D HN 0.148 nan 8.370 nan 0.000 0.504 132 F N 1.432 121.506 119.950 0.208 0.000 2.473 132 F HA -0.052 4.475 4.527 0.000 0.000 0.294 132 F C 2.682 178.754 175.800 0.454 0.000 1.103 132 F CA 0.366 58.484 58.000 0.196 0.000 1.442 132 F CB -0.094 38.974 39.000 0.112 0.000 1.097 132 F HN 0.398 nan 8.300 nan 0.000 0.547 133 S N 0.655 116.740 115.700 0.641 0.000 2.400 133 S HA -0.185 4.285 4.470 0.000 0.000 0.232 133 S C 1.328 176.098 174.600 0.284 0.000 1.025 133 S CA 1.081 59.531 58.200 0.418 0.000 0.993 133 S CB -0.458 62.839 63.200 0.163 0.000 0.808 133 S HN 0.396 nan 8.310 nan 0.000 0.478 134 K N 0.536 121.091 120.400 0.259 0.000 2.814 134 K HA 0.418 4.738 4.320 0.000 0.000 0.213 134 K C -1.121 175.640 176.600 0.269 0.000 1.113 134 K CA -0.263 56.154 56.287 0.215 0.000 1.145 134 K CB 0.523 33.118 32.500 0.158 0.000 0.948 134 K HN 0.272 nan 8.250 nan 0.000 0.464 135 L N 0.999 122.346 121.223 0.206 0.000 2.381 135 L HA 0.280 4.620 4.340 0.000 0.000 0.274 135 L C -1.117 175.794 176.870 0.069 0.000 0.988 135 L CA -0.354 54.504 54.840 0.030 0.000 0.824 135 L CB 1.837 43.786 42.059 -0.182 0.000 1.263 135 L HN 0.064 nan 8.230 nan 0.000 0.410 136 Q N 4.575 124.380 119.800 0.009 0.000 2.290 136 Q HA 0.391 4.731 4.340 0.000 0.000 0.259 136 Q C -0.674 175.346 176.000 0.032 0.000 0.941 136 Q CA -0.821 55.006 55.803 0.040 0.000 0.912 136 Q CB 1.157 29.913 28.738 0.030 0.000 1.244 136 Q HN 0.704 nan 8.270 nan 0.000 0.441 137 R N 3.098 123.638 120.500 0.067 0.000 2.234 137 R HA 0.244 4.585 4.340 0.000 0.000 0.324 137 R C -1.155 175.168 176.300 0.039 0.000 1.054 137 R CA -0.326 55.823 56.100 0.081 0.000 0.912 137 R CB 0.574 30.936 30.300 0.103 0.000 1.030 137 R HN 0.413 nan 8.270 nan 0.000 0.455 138 N N 4.861 123.592 118.700 0.052 0.000 2.483 138 N HA 0.250 4.990 4.740 0.000 0.000 0.267 138 N C -1.068 174.482 175.510 0.067 0.000 0.998 138 N CA -0.666 52.406 53.050 0.038 0.000 0.918 138 N CB 1.027 39.530 38.487 0.028 0.000 1.215 138 N HN 0.652 nan 8.380 nan 0.000 0.500 139 I N 3.235 123.836 120.570 0.052 0.000 2.588 139 I HA 0.090 4.260 4.170 0.000 0.000 0.283 139 I C 0.504 176.653 176.117 0.054 0.000 1.119 139 I CA -0.274 61.063 61.300 0.062 0.000 1.419 139 I CB 0.585 38.581 38.000 -0.007 0.000 1.394 139 I HN 0.337 nan 8.210 nan 0.000 0.562 140 L N 6.005 127.297 121.223 0.114 0.000 2.417 140 L HA 0.270 4.610 4.340 0.000 0.000 0.268 140 L C 0.806 177.745 176.870 0.115 0.000 1.158 140 L CA -0.388 54.529 54.840 0.128 0.000 0.819 140 L CB 1.098 43.275 42.059 0.196 0.000 1.112 140 L HN 0.676 nan 8.230 nan 0.000 0.458 141 A N 2.503 125.376 122.820 0.087 0.000 3.135 141 A HA 0.388 4.708 4.320 0.000 0.000 0.253 141 A C 0.496 178.138 177.584 0.097 0.000 1.638 141 A CA -0.123 51.959 52.037 0.076 0.000 1.295 141 A CB -0.542 18.487 19.000 0.048 0.000 1.106 141 A HN 0.806 nan 8.150 nan 0.000 0.648 142 S N -0.477 115.312 115.700 0.147 0.000 3.848 142 S HA 0.556 5.027 4.470 0.000 0.000 0.266 142 S C -0.271 174.443 174.600 0.190 0.000 1.050 142 S CA -0.766 57.525 58.200 0.151 0.000 1.322 142 S CB 0.338 63.627 63.200 0.147 0.000 1.264 142 S HN 0.334 nan 8.310 nan 0.000 0.751 143 N N 2.038 120.855 118.700 0.195 0.000 2.477 143 N HA 0.770 5.510 4.740 0.000 0.000 0.284 143 N C -2.995 172.627 175.510 0.187 0.000 1.182 143 N CA -1.509 51.642 53.050 0.169 0.000 0.949 143 N CB 0.972 39.528 38.487 0.115 0.000 1.204 143 N HN 0.411 nan 8.380 nan 0.000 0.526 144 P HA 0.353 nan 4.420 nan 0.000 0.296 144 P C -1.125 176.078 177.300 -0.161 0.000 1.310 144 P CA -0.613 62.355 63.100 -0.219 0.000 0.900 144 P CB 1.021 32.300 31.700 -0.701 0.000 1.111 145 R N 2.044 122.424 120.500 -0.200 0.000 2.387 145 R HA 0.221 4.561 4.340 0.000 0.000 0.321 145 R C -0.688 175.520 176.300 -0.154 0.000 1.174 145 R CA -0.179 55.850 56.100 -0.119 0.000 1.002 145 R CB -0.511 29.737 30.300 -0.087 0.000 1.028 145 R HN 0.280 nan 8.270 nan 0.000 0.482 146 V N 4.267 124.112 119.914 -0.115 0.000 2.488 146 V HA 0.145 4.265 4.120 0.000 0.000 0.277 146 V C 0.350 176.389 176.094 -0.093 0.000 1.046 146 V CA -0.256 61.983 62.300 -0.102 0.000 0.986 146 V CB 1.390 33.174 31.823 -0.065 0.000 0.989 146 V HN 0.735 nan 8.190 nan 0.000 0.475 147 T N 3.399 117.893 114.554 -0.101 0.000 3.060 147 T HA 0.379 4.729 4.350 0.000 0.000 0.367 147 T C 0.004 174.615 174.700 -0.147 0.000 1.229 147 T CA -0.718 61.280 62.100 -0.170 0.000 1.104 147 T CB 0.156 68.875 68.868 -0.248 0.000 1.083 147 T HN 0.512 nan 8.240 nan 0.000 0.524 148 R N 2.286 122.736 120.500 -0.083 0.000 2.459 148 R HA 0.166 4.506 4.340 0.000 0.000 0.301 148 R C -0.572 175.762 176.300 0.057 0.000 1.286 148 R CA -0.314 55.806 56.100 0.032 0.000 1.046 148 R CB -0.313 30.021 30.300 0.057 0.000 1.071 148 R HN 0.533 nan 8.270 nan 0.000 0.512 149 F N 3.945 123.940 119.950 0.074 0.000 2.571 149 F HA -0.082 4.445 4.527 0.000 0.000 0.390 149 F C 1.924 177.751 175.800 0.045 0.000 1.043 149 F CA 0.341 58.361 58.000 0.033 0.000 1.164 149 F CB 0.388 39.359 39.000 -0.048 0.000 1.049 149 F HN 0.457 nan 8.300 nan 0.000 0.552 150 H N 4.010 123.160 119.070 0.132 0.000 2.749 150 H HA 0.305 4.861 4.556 0.000 0.000 0.306 150 H C -0.148 175.227 175.328 0.078 0.000 1.091 150 H CA -0.018 56.075 56.048 0.075 0.000 1.180 150 H CB -0.456 29.318 29.762 0.021 0.000 1.349 150 H HN 0.524 nan 8.280 nan 0.000 0.570 151 I N 0.738 121.338 120.570 0.051 0.000 2.534 151 I HA 0.298 4.468 4.170 0.000 0.000 0.288 151 I C -1.252 174.884 176.117 0.033 0.000 1.077 151 I CA -0.469 60.845 61.300 0.023 0.000 1.051 151 I CB 1.887 39.871 38.000 -0.027 0.000 1.234 151 I HN 0.249 nan 8.210 nan 0.000 0.425 152 N N 0.000 118.707 118.700 0.011 0.000 1.763 152 N HA 0.000 4.740 4.740 0.000 0.000 0.220 152 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 152 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667