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 3oip_1_A DATA FIRST_RESID 11 DATA SEQUENCE SHKNRIFVSS SKDFEGYPSK AIVPVQFVAL LTSIHLTETK CLLGFSNFER DATA SEQUENCE XXXXSQEDQY LIKLKFKDRG SERLARITIS LLCQYFDIEL PDLDSXXXXX DATA SEQUENCE XTVILRDIHL ERLCFSSCKA LYVSKHGNYT LFLEDIKPLD LVSVISTIST DATA SEQUENCE KXXXXXXXXS SELISECDLN NSLVDIFNNL IEMNRDEKNR FKFVKLIHYD DATA SEQUENCE IELKKFVQDQ QKVLS 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.289 174.600 -0.519 0.000 1.055 11 S CA 0.000 58.030 58.200 -0.284 0.000 1.107 11 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 12 H N 0.282 119.359 119.070 0.011 0.000 3.742 12 H HA 0.532 5.088 4.556 -0.001 0.000 0.342 12 H C 0.287 175.626 175.328 0.018 0.000 1.682 12 H CA -0.620 55.436 56.048 0.014 0.000 1.177 12 H CB 0.222 29.993 29.762 0.015 0.000 1.602 12 H HN 0.535 nan 8.280 nan 0.000 0.699 13 K N 0.673 121.189 120.400 0.194 0.000 2.288 13 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 13 K C -0.276 176.381 176.600 0.095 0.000 1.048 13 K CA 0.487 56.840 56.287 0.109 0.000 0.956 13 K CB -0.161 32.391 32.500 0.085 0.000 0.746 13 K HN 0.515 nan 8.250 nan 0.000 0.461 14 N N 1.482 120.249 118.700 0.112 0.000 2.727 14 N HA -0.192 4.547 4.740 -0.000 0.000 0.251 14 N C -0.462 175.096 175.510 0.079 0.000 1.040 14 N CA 0.020 53.122 53.050 0.086 0.000 0.712 14 N CB -0.884 37.641 38.487 0.063 0.000 0.912 14 N HN 0.243 nan 8.380 nan 0.000 0.545 15 R N 1.354 121.902 120.500 0.079 0.000 2.502 15 R HA 0.105 4.445 4.340 -0.000 0.000 0.292 15 R C -0.046 176.321 176.300 0.111 0.000 0.998 15 R CA 0.271 56.424 56.100 0.088 0.000 1.056 15 R CB 0.344 30.685 30.300 0.069 0.000 0.939 15 R HN 0.247 nan 8.270 nan 0.000 0.411 16 I N 5.572 126.220 120.570 0.130 0.000 2.395 16 I HA 0.073 4.243 4.170 -0.000 0.000 0.289 16 I C 0.116 176.344 176.117 0.186 0.000 1.023 16 I CA -0.433 60.959 61.300 0.153 0.000 1.350 16 I CB 0.656 38.744 38.000 0.147 0.000 1.409 16 I HN 0.526 nan 8.210 nan 0.000 0.507 17 F N 8.012 128.003 119.950 0.070 0.000 2.445 17 F HA 0.342 4.869 4.527 -0.000 0.000 0.359 17 F C 0.139 175.984 175.800 0.074 0.000 1.101 17 F CA -0.383 57.657 58.000 0.066 0.000 1.177 17 F CB 0.856 39.878 39.000 0.038 0.000 1.110 17 F HN 0.189 nan 8.300 nan 0.000 0.522 18 V N 3.940 123.636 119.914 -0.363 0.000 2.398 18 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 18 V C 0.156 176.072 176.094 -0.297 0.000 1.026 18 V CA -0.182 61.972 62.300 -0.244 0.000 0.868 18 V CB 1.491 33.114 31.823 -0.334 0.000 0.982 18 V HN 0.811 nan 8.190 nan 0.000 0.443 19 S N 3.587 119.270 115.700 -0.029 0.000 2.575 19 S HA 0.288 4.757 4.470 -0.000 0.000 0.215 19 S C 0.581 175.201 174.600 0.033 0.000 0.966 19 S CA 0.717 58.979 58.200 0.104 0.000 0.911 19 S CB -0.173 63.142 63.200 0.191 0.000 0.780 19 S HN 1.217 nan 8.310 nan 0.000 0.514 20 S N -0.193 115.451 115.700 -0.093 0.000 2.578 20 S HA 0.215 4.685 4.470 -0.000 0.000 0.285 20 S C 0.750 175.076 174.600 -0.458 0.000 1.126 20 S CA -0.193 57.899 58.200 -0.180 0.000 0.878 20 S CB 0.723 63.834 63.200 -0.148 0.000 1.091 20 S HN 0.134 nan 8.310 nan 0.000 0.450 21 S N 3.718 119.046 115.700 -0.620 0.000 2.419 21 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 21 S C 1.605 175.974 174.600 -0.384 0.000 1.016 21 S CA 0.552 58.395 58.200 -0.594 0.000 0.974 21 S CB -0.370 62.459 63.200 -0.619 0.000 0.786 21 S HN 0.698 nan 8.310 nan 0.000 0.492 22 K N 1.631 121.847 120.400 -0.306 0.000 2.218 22 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 22 K C 1.253 177.717 176.600 -0.228 0.000 1.046 22 K CA 1.366 57.538 56.287 -0.192 0.000 0.933 22 K CB -0.665 31.754 32.500 -0.135 0.000 0.728 22 K HN 0.453 nan 8.250 nan 0.000 0.454 23 D N 0.279 120.444 120.400 -0.393 0.000 2.218 23 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 23 D C 1.687 177.756 176.300 -0.385 0.000 0.976 23 D CA 0.762 54.553 54.000 -0.348 0.000 0.853 23 D CB -0.408 40.163 40.800 -0.381 0.000 0.939 23 D HN 0.263 nan 8.370 nan 0.000 0.481 24 F N 1.248 120.953 119.950 -0.408 0.000 2.451 24 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 24 F C 2.149 177.811 175.800 -0.231 0.000 1.101 24 F CA 0.466 58.073 58.000 -0.656 0.000 1.436 24 F CB -0.196 38.275 39.000 -0.882 0.000 1.074 24 F HN -0.038 nan 8.300 nan 0.000 0.553 25 E N -0.072 120.164 120.200 0.060 0.000 2.338 25 E HA -0.103 4.246 4.350 -0.000 0.000 0.197 25 E C 2.163 178.833 176.600 0.118 0.000 1.007 25 E CA 0.817 57.283 56.400 0.110 0.000 0.849 25 E CB -0.230 29.510 29.700 0.066 0.000 0.774 25 E HN 0.434 nan 8.360 nan 0.000 0.506 26 G N -0.545 108.334 108.800 0.131 0.000 3.324 26 G HA2 0.082 4.042 3.960 -0.000 0.000 0.251 26 G HA3 0.082 4.042 3.960 -0.000 0.000 0.251 26 G C -0.125 174.859 174.900 0.140 0.000 1.072 26 G CA -0.415 44.754 45.100 0.115 0.000 0.787 26 G HN 0.068 nan 8.290 nan 0.000 0.537 27 Y N 0.922 121.176 120.300 -0.077 0.000 2.281 27 Y HA 0.307 4.856 4.550 -0.000 0.000 0.337 27 Y C -1.383 174.508 175.900 -0.015 0.000 1.304 27 Y CA -2.023 55.982 58.100 -0.158 0.000 1.465 27 Y CB 0.635 38.776 38.460 -0.531 0.000 1.350 27 Y HN 0.009 nan 8.280 nan 0.000 0.575 28 P HA -0.016 nan 4.420 nan 0.000 0.267 28 P C -0.287 177.166 177.300 0.255 0.000 1.201 28 P CA 0.441 63.624 63.100 0.140 0.000 0.775 28 P CB 0.676 32.445 31.700 0.115 0.000 0.854 29 S N 0.255 116.058 115.700 0.173 0.000 2.503 29 S HA 0.027 4.497 4.470 -0.000 0.000 0.217 29 S C 0.654 175.317 174.600 0.106 0.000 0.999 29 S CA 0.541 58.837 58.200 0.160 0.000 0.914 29 S CB -0.060 63.212 63.200 0.120 0.000 0.782 29 S HN 0.443 nan 8.310 nan 0.000 0.520 30 K N 1.075 121.529 120.400 0.091 0.000 2.705 30 K HA 0.611 4.930 4.320 -0.000 0.000 0.238 30 K C -1.504 175.139 176.600 0.072 0.000 0.996 30 K CA -0.210 56.100 56.287 0.039 0.000 1.007 30 K CB 0.939 33.433 32.500 -0.011 0.000 1.206 30 K HN 0.170 nan 8.250 nan 0.000 0.488 31 A N 3.683 126.567 122.820 0.108 0.000 2.586 31 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 31 A C -1.729 175.953 177.584 0.164 0.000 1.062 31 A CA -0.767 51.354 52.037 0.140 0.000 0.666 31 A CB 0.982 20.093 19.000 0.184 0.000 1.281 31 A HN 0.550 nan 8.150 nan 0.000 0.421 32 I N 1.371 122.032 120.570 0.152 0.000 2.382 32 I HA 0.480 4.650 4.170 -0.000 0.000 0.286 32 I C -1.021 175.220 176.117 0.207 0.000 1.002 32 I CA -0.769 60.635 61.300 0.172 0.000 1.135 32 I CB 1.765 39.833 38.000 0.112 0.000 1.288 32 I HN 0.318 nan 8.210 nan 0.000 0.448 33 V N 8.628 128.730 119.914 0.313 0.000 2.409 33 V HA 0.364 4.483 4.120 -0.000 0.000 0.290 33 V C -2.246 174.008 176.094 0.266 0.000 1.017 33 V CA -1.721 60.744 62.300 0.276 0.000 0.841 33 V CB 1.796 33.807 31.823 0.315 0.000 1.003 33 V HN 0.526 nan 8.190 nan 0.000 0.426 34 P HA 0.328 nan 4.420 nan 0.000 0.276 34 P C -0.615 176.789 177.300 0.174 0.000 1.235 34 P CA 0.120 63.316 63.100 0.159 0.000 0.772 34 P CB 1.678 33.445 31.700 0.111 0.000 0.871 35 V N 0.571 120.589 119.914 0.172 0.000 3.141 35 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 35 V C -0.903 175.233 176.094 0.069 0.000 1.157 35 V CA -0.994 61.412 62.300 0.176 0.000 1.041 35 V CB 1.972 33.972 31.823 0.296 0.000 1.071 35 V HN 0.599 nan 8.190 nan 0.000 0.441 36 Q N 0.987 120.782 119.800 -0.008 0.000 2.340 36 Q HA 0.732 5.071 4.340 -0.000 0.000 0.276 36 Q C -2.021 173.728 176.000 -0.418 0.000 1.048 36 Q CA -0.685 54.995 55.803 -0.205 0.000 0.832 36 Q CB 2.693 31.383 28.738 -0.080 0.000 1.373 36 Q HN 1.019 nan 8.270 nan 0.000 0.409 37 F N -0.271 119.360 119.950 -0.531 0.000 2.668 37 F HA 0.788 5.315 4.527 -0.000 0.000 0.309 37 F C -1.881 173.635 175.800 -0.474 0.000 1.117 37 F CA -1.055 56.515 58.000 -0.717 0.000 0.951 37 F CB 1.051 39.609 39.000 -0.737 0.000 1.323 37 F HN 0.181 nan 8.300 nan 0.000 0.451 38 V N 1.942 121.808 119.914 -0.081 0.000 2.555 38 V HA 0.975 5.094 4.120 -0.000 0.000 0.302 38 V C -0.237 175.949 176.094 0.154 0.000 1.038 38 V CA -0.136 62.191 62.300 0.045 0.000 0.887 38 V CB 0.960 32.910 31.823 0.212 0.000 0.991 38 V HN 1.362 nan 8.190 nan 0.000 0.434 39 A N 4.046 126.959 122.820 0.155 0.000 2.567 39 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 39 A C -1.524 176.171 177.584 0.184 0.000 1.048 39 A CA -0.658 51.497 52.037 0.197 0.000 0.661 39 A CB 0.949 20.082 19.000 0.222 0.000 1.288 39 A HN 0.685 nan 8.150 nan 0.000 0.424 40 L N 1.126 122.381 121.223 0.053 0.000 2.371 40 L HA 0.348 4.687 4.340 -0.000 0.000 0.272 40 L C 0.050 176.944 176.870 0.040 0.000 1.124 40 L CA -0.706 54.068 54.840 -0.110 0.000 0.816 40 L CB 1.063 42.974 42.059 -0.246 0.000 1.129 40 L HN 0.730 nan 8.230 nan 0.000 0.448 41 L N 2.870 124.048 121.223 -0.075 0.000 2.418 41 L HA 0.097 4.436 4.340 -0.000 0.000 0.274 41 L C 1.044 177.764 176.870 -0.250 0.000 1.135 41 L CA 0.792 55.462 54.840 -0.284 0.000 0.870 41 L CB 0.937 42.804 42.059 -0.319 0.000 1.154 41 L HN 0.811 nan 8.230 nan 0.000 0.462 42 T N -0.691 113.695 114.554 -0.280 0.000 2.978 42 T HA 0.307 4.656 4.350 -0.000 0.000 0.248 42 T C 0.482 175.128 174.700 -0.090 0.000 1.018 42 T CA 0.402 62.427 62.100 -0.124 0.000 1.026 42 T CB -0.106 68.666 68.868 -0.161 0.000 1.032 42 T HN 0.689 nan 8.240 nan 0.000 0.485 43 S N 0.142 115.740 115.700 -0.171 0.000 2.570 43 S HA 0.760 5.230 4.470 -0.000 0.000 0.270 43 S C -1.517 172.988 174.600 -0.158 0.000 1.149 43 S CA -1.087 57.039 58.200 -0.123 0.000 0.837 43 S CB 1.561 64.759 63.200 -0.004 0.000 1.124 43 S HN 0.324 nan 8.310 nan 0.000 0.465 44 I N 1.611 122.060 120.570 -0.202 0.000 2.533 44 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 44 I C -1.419 174.508 176.117 -0.315 0.000 1.056 44 I CA -0.591 60.620 61.300 -0.149 0.000 1.057 44 I CB 2.176 40.120 38.000 -0.094 0.000 1.240 44 I HN 0.753 nan 8.210 nan 0.000 0.423 45 H N 5.538 124.612 119.070 0.007 0.000 2.823 45 H HA 0.514 5.070 4.556 -0.000 0.000 0.332 45 H C -1.282 174.078 175.328 0.054 0.000 0.980 45 H CA -0.509 55.553 56.048 0.023 0.000 1.286 45 H CB 2.011 31.780 29.762 0.012 0.000 1.541 45 H HN 0.298 nan 8.280 nan 0.000 0.521 46 L N 3.894 125.201 121.223 0.141 0.000 2.342 46 L HA 0.486 4.826 4.340 -0.000 0.000 0.276 46 L C 0.255 177.212 176.870 0.145 0.000 0.997 46 L CA -0.163 54.766 54.840 0.149 0.000 0.838 46 L CB 0.718 42.837 42.059 0.099 0.000 1.224 46 L HN 0.875 nan 8.230 nan 0.000 0.416 47 T N 0.663 115.324 114.554 0.178 0.000 2.766 47 T HA 0.433 4.783 4.350 -0.000 0.000 0.245 47 T C 0.708 175.537 174.700 0.216 0.000 1.045 47 T CA 0.347 62.537 62.100 0.149 0.000 1.038 47 T CB 0.369 69.299 68.868 0.103 0.000 2.089 47 T HN 0.601 nan 8.240 nan 0.000 0.546 48 E N -0.133 120.180 120.200 0.188 0.000 2.413 48 E HA 0.122 4.471 4.350 -0.000 0.000 0.203 48 E C 1.722 178.487 176.600 0.275 0.000 0.957 48 E CA 0.566 57.120 56.400 0.256 0.000 0.950 48 E CB -0.061 29.726 29.700 0.145 0.000 0.957 48 E HN 0.698 nan 8.360 nan 0.000 0.497 49 T N -1.331 113.245 114.554 0.038 0.000 3.015 49 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 49 T C 0.711 175.096 174.700 -0.525 0.000 1.057 49 T CA -0.205 61.762 62.100 -0.221 0.000 1.066 49 T CB 0.195 68.988 68.868 -0.124 0.000 0.959 49 T HN -0.151 nan 8.240 nan 0.000 0.488 50 K N 0.237 120.490 120.400 -0.244 0.000 2.435 50 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 50 K C -1.687 174.974 176.600 0.102 0.000 0.954 50 K CA -0.685 55.497 56.287 -0.175 0.000 0.820 50 K CB 2.411 34.864 32.500 -0.078 0.000 1.292 50 K HN 0.142 nan 8.250 nan 0.000 0.436 51 C N 3.775 123.166 119.300 0.152 0.000 2.432 51 C HA 0.601 5.061 4.460 -0.000 0.000 0.334 51 C C -1.342 173.747 174.990 0.164 0.000 1.155 51 C CA -0.575 58.590 59.018 0.246 0.000 1.335 51 C CB -0.525 27.450 27.740 0.391 0.000 1.964 51 C HN 0.724 nan 8.230 nan 0.000 0.444 52 L N 5.874 127.187 121.223 0.149 0.000 2.386 52 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 52 L C -1.044 175.896 176.870 0.115 0.000 0.993 52 L CA -0.705 54.206 54.840 0.118 0.000 0.819 52 L CB 1.792 43.899 42.059 0.079 0.000 1.294 52 L HN 0.401 nan 8.230 nan 0.000 0.414 53 L N 2.282 123.561 121.223 0.094 0.000 2.325 53 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 53 L C 0.403 177.215 176.870 -0.097 0.000 1.004 53 L CA -0.016 54.812 54.840 -0.020 0.000 0.823 53 L CB 1.772 43.870 42.059 0.065 0.000 1.236 53 L HN 0.588 nan 8.230 nan 0.000 0.415 54 G N 2.572 111.221 108.800 -0.251 0.000 2.348 54 G HA2 0.629 4.588 3.960 -0.000 0.000 0.312 54 G HA3 0.629 4.588 3.960 -0.000 0.000 0.312 54 G C -1.242 173.376 174.900 -0.470 0.000 1.126 54 G CA -0.124 44.861 45.100 -0.192 0.000 0.865 54 G HN 0.257 nan 8.290 nan 0.000 0.474 55 F N 0.277 120.255 119.950 0.046 0.000 2.565 55 F HA 0.694 5.221 4.527 -0.000 0.000 0.313 55 F C 0.384 176.163 175.800 -0.036 0.000 1.091 55 F CA -0.693 57.333 58.000 0.043 0.000 0.915 55 F CB 2.922 42.027 39.000 0.175 0.000 1.208 55 F HN 0.503 nan 8.300 nan 0.000 0.453 56 S N 0.841 116.519 115.700 -0.037 0.000 2.595 56 S HA 0.334 4.804 4.470 -0.000 0.000 0.281 56 S C -0.039 174.386 174.600 -0.293 0.000 1.117 56 S CA -0.633 57.340 58.200 -0.379 0.000 0.873 56 S CB 1.568 64.076 63.200 -1.152 0.000 1.108 56 S HN 0.842 nan 8.310 nan 0.000 0.477 57 N N 1.485 120.023 118.700 -0.269 0.000 2.460 57 N HA 0.085 4.825 4.740 -0.000 0.000 0.193 57 N C -0.138 175.392 175.510 0.033 0.000 1.080 57 N CA 0.275 53.320 53.050 -0.008 0.000 0.869 57 N CB 0.055 38.607 38.487 0.108 0.000 1.201 57 N HN 0.746 nan 8.380 nan 0.000 0.457 58 F N 1.622 121.533 119.950 -0.065 0.000 2.844 58 F HA -0.205 4.322 4.527 -0.000 0.000 0.288 58 F C -0.144 175.627 175.800 -0.048 0.000 0.732 58 F CA 0.379 58.322 58.000 -0.096 0.000 1.378 58 F CB -1.877 37.027 39.000 -0.160 0.000 1.597 58 F HN 0.221 nan 8.300 nan 0.000 0.376 59 E N 2.059 122.308 120.200 0.082 0.000 2.415 59 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 59 E C 0.578 177.209 176.600 0.051 0.000 1.038 59 E CA -0.574 55.863 56.400 0.061 0.000 0.921 59 E CB 1.166 30.877 29.700 0.018 0.000 0.950 59 E HN 0.455 nan 8.360 nan 0.000 0.438 66 Q N 2.752 122.641 119.800 0.148 0.000 2.307 66 Q HA 0.417 4.757 4.340 -0.000 0.000 0.262 66 Q C -0.570 175.314 176.000 -0.194 0.000 0.961 66 Q CA -0.280 55.536 55.803 0.022 0.000 0.882 66 Q CB 1.506 30.223 28.738 -0.035 0.000 1.264 66 Q HN 0.662 nan 8.270 nan 0.000 0.446 67 E N 1.780 121.892 120.200 -0.148 0.000 2.349 67 E HA 0.089 4.439 4.350 -0.000 0.000 0.262 67 E C -0.673 175.776 176.600 -0.251 0.000 1.088 67 E CA -0.251 55.931 56.400 -0.362 0.000 0.899 67 E CB 0.706 30.335 29.700 -0.118 0.000 1.044 67 E HN 0.489 nan 8.360 nan 0.000 0.420 68 D N 1.499 121.747 120.400 -0.253 0.000 2.800 68 D HA -0.184 4.455 4.640 -0.000 0.000 0.232 68 D C 0.781 176.996 176.300 -0.142 0.000 1.137 68 D CA 1.072 54.993 54.000 -0.131 0.000 0.718 68 D CB -1.296 39.458 40.800 -0.077 0.000 1.084 68 D HN 0.601 nan 8.370 nan 0.000 0.432 69 Q N -1.153 118.510 119.800 -0.228 0.000 2.124 69 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 69 Q C 0.375 176.182 176.000 -0.322 0.000 0.977 69 Q CA 1.143 56.752 55.803 -0.323 0.000 0.850 69 Q CB 0.078 28.515 28.738 -0.501 0.000 0.901 69 Q HN 0.534 nan 8.270 nan 0.000 0.429 70 Y N -0.023 120.217 120.300 -0.099 0.000 2.330 70 Y HA 0.413 4.963 4.550 -0.000 0.000 0.336 70 Y C -0.562 175.357 175.900 0.032 0.000 1.036 70 Y CA -1.092 56.958 58.100 -0.084 0.000 1.125 70 Y CB 1.094 39.392 38.460 -0.269 0.000 1.194 70 Y HN -0.032 nan 8.280 nan 0.000 0.469 71 L N 5.489 126.801 121.223 0.148 0.000 2.316 71 L HA 0.504 4.844 4.340 -0.000 0.000 0.280 71 L C -1.170 175.762 176.870 0.104 0.000 1.006 71 L CA -0.730 54.171 54.840 0.101 0.000 0.836 71 L CB 0.622 42.668 42.059 -0.021 0.000 1.221 71 L HN 0.455 nan 8.230 nan 0.000 0.418 72 I N 3.758 124.454 120.570 0.211 0.000 2.392 72 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 72 I C 0.062 176.249 176.117 0.117 0.000 0.985 72 I CA -0.665 60.743 61.300 0.180 0.000 1.221 72 I CB 1.442 39.648 38.000 0.343 0.000 1.366 72 I HN 0.550 nan 8.210 nan 0.000 0.467 73 K N 6.138 126.564 120.400 0.043 0.000 2.244 73 K HA 0.597 4.917 4.320 -0.000 0.000 0.260 73 K C -1.164 175.581 176.600 0.242 0.000 0.951 73 K CA -0.602 55.740 56.287 0.093 0.000 0.826 73 K CB 1.507 34.000 32.500 -0.012 0.000 1.108 73 K HN 0.531 nan 8.250 nan 0.000 0.433 74 L N 4.531 125.891 121.223 0.228 0.000 2.371 74 L HA 0.319 4.658 4.340 -0.000 0.000 0.262 74 L C -0.220 176.809 176.870 0.264 0.000 1.054 74 L CA -0.889 54.105 54.840 0.256 0.000 0.924 74 L CB 0.780 42.983 42.059 0.239 0.000 1.295 74 L HN 0.437 nan 8.230 nan 0.000 0.441 75 K N 3.456 123.984 120.400 0.214 0.000 2.202 75 K HA 0.559 4.879 4.320 -0.000 0.000 0.264 75 K C -0.783 175.905 176.600 0.147 0.000 1.010 75 K CA 0.114 56.447 56.287 0.077 0.000 0.940 75 K CB 0.634 33.159 32.500 0.041 0.000 0.983 75 K HN 0.302 nan 8.250 nan 0.000 0.475 76 F N 0.823 120.789 119.950 0.027 0.000 2.669 76 F HA 0.442 4.968 4.527 -0.000 0.000 0.315 76 F C -0.309 175.496 175.800 0.009 0.000 1.109 76 F CA -0.826 57.181 58.000 0.013 0.000 1.028 76 F CB 0.982 39.995 39.000 0.021 0.000 1.287 76 F HN 0.336 nan 8.300 nan 0.000 0.452 77 K N 0.772 121.304 120.400 0.220 0.000 2.344 77 K HA 0.187 4.506 4.320 -0.000 0.000 0.200 77 K C -0.184 176.527 176.600 0.185 0.000 1.132 77 K CA 0.432 56.797 56.287 0.129 0.000 0.935 77 K CB -0.003 32.526 32.500 0.049 0.000 1.089 77 K HN 0.730 nan 8.250 nan 0.000 0.496 78 D N 0.920 121.420 120.400 0.167 0.000 2.447 78 D HA 0.128 4.768 4.640 -0.000 0.000 0.265 78 D C 1.214 177.571 176.300 0.095 0.000 1.250 78 D CA -0.298 53.764 54.000 0.104 0.000 1.046 78 D CB 1.000 41.836 40.800 0.060 0.000 1.095 78 D HN -0.165 nan 8.370 nan 0.000 0.555 79 R N -0.163 120.361 120.500 0.040 0.000 2.073 79 R HA -0.025 4.314 4.340 -0.000 0.000 0.229 79 R C 2.178 178.454 176.300 -0.040 0.000 1.120 79 R CA 1.167 57.268 56.100 0.001 0.000 0.967 79 R CB -0.587 29.714 30.300 0.002 0.000 0.862 79 R HN 0.573 nan 8.270 nan 0.000 0.436 80 G N -0.423 108.364 108.800 -0.021 0.000 2.421 80 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 80 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 80 G C 1.462 176.327 174.900 -0.058 0.000 1.171 80 G CA 0.853 45.934 45.100 -0.032 0.000 0.775 80 G HN 0.241 nan 8.290 nan 0.000 0.543 81 S N -0.069 115.612 115.700 -0.032 0.000 2.351 81 S HA -0.146 4.324 4.470 -0.000 0.000 0.220 81 S C 2.176 176.599 174.600 -0.295 0.000 1.035 81 S CA 1.660 59.837 58.200 -0.040 0.000 1.031 81 S CB -0.339 62.944 63.200 0.139 0.000 0.928 81 S HN 0.635 nan 8.310 nan 0.000 0.433 82 E N 0.594 120.512 120.200 -0.470 0.000 2.114 82 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 82 E C 2.304 178.611 176.600 -0.488 0.000 1.008 82 E CA 1.212 57.077 56.400 -0.892 0.000 0.810 82 E CB -0.034 29.396 29.700 -0.451 0.000 0.739 82 E HN 0.351 nan 8.360 nan 0.000 0.456 83 R N -0.071 120.278 120.500 -0.252 0.000 2.073 83 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 83 R C 2.668 178.886 176.300 -0.137 0.000 1.134 83 R CA 1.311 57.318 56.100 -0.154 0.000 0.952 83 R CB -0.349 29.896 30.300 -0.091 0.000 0.850 83 R HN 0.281 nan 8.270 nan 0.000 0.433 84 L N 0.181 121.329 121.223 -0.126 0.000 2.013 84 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 84 L C 2.690 179.512 176.870 -0.081 0.000 1.073 84 L CA 1.482 56.276 54.840 -0.078 0.000 0.753 84 L CB -0.664 41.366 42.059 -0.047 0.000 0.890 84 L HN 0.293 nan 8.230 nan 0.000 0.432 85 A N 0.193 122.923 122.820 -0.151 0.000 1.908 85 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 85 A C 2.342 179.882 177.584 -0.072 0.000 1.181 85 A CA 2.096 54.072 52.037 -0.101 0.000 0.627 85 A CB -0.546 18.327 19.000 -0.212 0.000 0.818 85 A HN 0.396 nan 8.150 nan 0.000 0.445 86 R N -0.140 120.287 120.500 -0.122 0.000 2.066 86 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 86 R C 1.840 178.121 176.300 -0.032 0.000 1.131 86 R CA 1.699 57.758 56.100 -0.068 0.000 0.955 86 R CB -0.573 29.675 30.300 -0.086 0.000 0.851 86 R HN 0.483 nan 8.270 nan 0.000 0.432 87 I N 0.452 121.000 120.570 -0.037 0.000 2.208 87 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 87 I C 2.020 178.138 176.117 0.001 0.000 1.097 87 I CA 1.832 63.122 61.300 -0.016 0.000 1.363 87 I CB -0.460 37.528 38.000 -0.020 0.000 1.051 87 I HN 0.294 nan 8.210 nan 0.000 0.413 88 T N 1.340 115.897 114.554 0.004 0.000 2.635 88 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 88 T C 1.933 176.657 174.700 0.041 0.000 1.040 88 T CA 1.500 63.615 62.100 0.025 0.000 1.156 88 T CB -0.217 68.672 68.868 0.036 0.000 0.863 88 T HN 0.106 nan 8.240 nan 0.000 0.430 89 I N 1.429 122.024 120.570 0.042 0.000 2.194 89 I HA -0.155 4.015 4.170 -0.000 0.000 0.246 89 I C 2.728 178.877 176.117 0.054 0.000 1.093 89 I CA 1.206 62.539 61.300 0.055 0.000 1.355 89 I CB -1.737 36.289 38.000 0.044 0.000 1.046 89 I HN 0.248 nan 8.210 nan 0.000 0.413 90 S N 0.516 116.237 115.700 0.035 0.000 2.370 90 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 90 S C 2.140 176.766 174.600 0.044 0.000 1.033 90 S CA 1.178 59.399 58.200 0.034 0.000 1.011 90 S CB -0.192 63.019 63.200 0.018 0.000 0.852 90 S HN 0.405 nan 8.310 nan 0.000 0.457 91 L N 0.669 121.916 121.223 0.040 0.000 2.109 91 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 91 L C 2.526 179.431 176.870 0.059 0.000 1.086 91 L CA 0.827 55.693 54.840 0.044 0.000 0.760 91 L CB -0.389 41.689 42.059 0.032 0.000 0.910 91 L HN 0.353 nan 8.230 nan 0.000 0.437 92 L N -0.840 120.421 121.223 0.064 0.000 2.017 92 L HA -0.298 4.042 4.340 -0.000 0.000 0.208 92 L C 2.680 179.657 176.870 0.179 0.000 1.073 92 L CA 1.505 56.399 54.840 0.090 0.000 0.745 92 L CB -0.273 41.877 42.059 0.152 0.000 0.894 92 L HN 0.450 nan 8.230 nan 0.000 0.432 93 C N -0.787 118.615 119.300 0.170 0.000 2.425 93 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 93 C C 2.698 177.779 174.990 0.152 0.000 1.280 93 C CA 0.518 59.647 59.018 0.186 0.000 1.744 93 C CB -0.871 26.938 27.740 0.115 0.000 1.989 93 C HN 0.548 nan 8.230 nan 0.000 0.491 94 Q N -1.090 118.766 119.800 0.093 0.000 2.119 94 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 94 Q C 1.974 177.988 176.000 0.025 0.000 0.972 94 Q CA 1.573 57.408 55.803 0.052 0.000 0.847 94 Q CB -0.287 28.467 28.738 0.028 0.000 0.903 94 Q HN 0.839 nan 8.270 nan 0.000 0.433 95 Y N -0.544 119.683 120.300 -0.121 0.000 2.181 95 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 95 Y C 1.110 176.870 175.900 -0.234 0.000 1.146 95 Y CA 1.302 59.247 58.100 -0.259 0.000 1.164 95 Y CB 0.184 38.352 38.460 -0.487 0.000 0.982 95 Y HN 0.041 nan 8.280 nan 0.000 0.515 96 F N 0.304 120.392 119.950 0.229 0.000 2.732 96 F HA 0.119 4.646 4.527 -0.000 0.000 0.303 96 F C 0.797 176.645 175.800 0.080 0.000 1.110 96 F CA -0.042 58.055 58.000 0.161 0.000 1.355 96 F CB -0.356 38.735 39.000 0.152 0.000 1.081 96 F HN -0.006 nan 8.300 nan 0.000 0.565 97 D N 1.159 121.667 120.400 0.181 0.000 2.837 97 D HA -0.225 4.415 4.640 -0.000 0.000 0.230 97 D C -0.008 176.370 176.300 0.130 0.000 1.152 97 D CA 0.537 54.606 54.000 0.115 0.000 0.736 97 D CB -0.906 39.948 40.800 0.089 0.000 1.084 97 D HN 0.225 nan 8.370 nan 0.000 0.429 98 I N 1.522 122.186 120.570 0.157 0.000 2.352 98 I HA 0.083 4.252 4.170 -0.000 0.000 0.290 98 I C 1.056 177.222 176.117 0.082 0.000 1.036 98 I CA -0.279 61.091 61.300 0.118 0.000 1.336 98 I CB 0.924 39.001 38.000 0.129 0.000 1.407 98 I HN 0.006 nan 8.210 nan 0.000 0.497 99 E N 7.868 128.103 120.200 0.058 0.000 2.301 99 E HA 0.602 4.951 4.350 -0.000 0.000 0.275 99 E C -1.377 175.242 176.600 0.032 0.000 1.030 99 E CA -0.644 55.781 56.400 0.042 0.000 0.852 99 E CB 1.545 31.265 29.700 0.034 0.000 1.060 99 E HN 0.514 nan 8.360 nan 0.000 0.401 100 L N 3.039 124.278 121.223 0.027 0.000 2.319 100 L HA 0.524 4.864 4.340 -0.000 0.000 0.267 100 L C -1.842 175.037 176.870 0.014 0.000 1.011 100 L CA -2.470 52.382 54.840 0.020 0.000 0.818 100 L CB 1.653 43.724 42.059 0.021 0.000 1.316 100 L HN 0.697 nan 8.230 nan 0.000 0.432 101 P HA 0.034 nan 4.420 nan 0.000 0.271 101 P C -1.104 176.201 177.300 0.008 0.000 1.233 101 P CA -0.303 62.802 63.100 0.009 0.000 0.789 101 P CB 0.521 32.225 31.700 0.008 0.000 0.951 102 D N -0.218 120.187 120.400 0.007 0.000 2.414 102 D HA -0.026 4.614 4.640 -0.000 0.000 0.242 102 D C 1.263 177.565 176.300 0.004 0.000 1.129 102 D CA -0.336 53.667 54.000 0.005 0.000 0.885 102 D CB 0.492 41.295 40.800 0.005 0.000 1.198 102 D HN 0.162 nan 8.370 nan 0.000 0.437 103 L N 3.085 124.309 121.223 0.002 0.000 2.034 103 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 103 L C 1.161 178.030 176.870 -0.000 0.000 1.077 103 L CA 1.928 56.768 54.840 -0.001 0.000 0.769 103 L CB -0.335 41.722 42.059 -0.003 0.000 0.890 103 L HN 0.547 nan 8.230 nan 0.000 0.435 104 D N -0.776 119.624 120.400 0.001 0.000 2.324 104 D HA 0.063 4.703 4.640 -0.000 0.000 0.235 104 D C 0.635 176.936 176.300 0.003 0.000 1.095 104 D CA 0.226 54.227 54.000 0.001 0.000 0.871 104 D CB 0.122 40.922 40.800 0.001 0.000 0.906 104 D HN 0.302 nan 8.370 nan 0.000 0.522 113 V N 4.016 123.949 119.914 0.033 0.000 2.487 113 V HA 0.655 4.774 4.120 -0.000 0.000 0.298 113 V C -0.722 175.347 176.094 -0.041 0.000 1.028 113 V CA -0.680 61.620 62.300 0.000 0.000 0.860 113 V CB 1.610 33.433 31.823 0.000 0.000 0.991 113 V HN 0.833 nan 8.190 nan 0.000 0.427 114 I N 6.741 127.264 120.570 -0.079 0.000 2.468 114 I HA 0.481 4.651 4.170 -0.000 0.000 0.284 114 I C -1.052 174.948 176.117 -0.196 0.000 1.038 114 I CA -0.217 60.973 61.300 -0.184 0.000 1.083 114 I CB 1.577 39.547 38.000 -0.051 0.000 1.223 114 I HN 0.327 nan 8.210 nan 0.000 0.443 115 L N 6.900 127.936 121.223 -0.313 0.000 2.376 115 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 115 L C -0.386 176.374 176.870 -0.182 0.000 0.987 115 L CA -0.519 54.212 54.840 -0.182 0.000 0.828 115 L CB 1.720 43.703 42.059 -0.127 0.000 1.249 115 L HN 0.512 nan 8.230 nan 0.000 0.409 116 R N 2.011 122.463 120.500 -0.079 0.000 2.807 116 R HA 0.384 4.724 4.340 -0.000 0.000 0.276 116 R C -0.871 175.448 176.300 0.032 0.000 0.979 116 R CA -0.975 55.118 56.100 -0.011 0.000 0.928 116 R CB 1.802 32.119 30.300 0.028 0.000 1.191 116 R HN 0.620 nan 8.270 nan 0.000 0.471 117 D N 1.534 121.998 120.400 0.107 0.000 2.751 117 D HA -0.213 4.426 4.640 -0.000 0.000 0.233 117 D C 0.987 177.359 176.300 0.121 0.000 1.149 117 D CA 0.713 54.828 54.000 0.191 0.000 0.682 117 D CB -1.006 39.834 40.800 0.066 0.000 1.068 117 D HN 0.588 nan 8.370 nan 0.000 0.429 118 I N 0.872 121.518 120.570 0.127 0.000 2.185 118 I HA -0.367 3.803 4.170 -0.000 0.000 0.246 118 I C 2.627 178.793 176.117 0.082 0.000 1.088 118 I CA 1.936 63.271 61.300 0.058 0.000 1.347 118 I CB -0.419 37.576 38.000 -0.009 0.000 1.041 118 I HN 0.381 nan 8.210 nan 0.000 0.415 119 H N 1.061 120.135 119.070 0.006 0.000 2.518 119 H HA -0.109 4.447 4.556 -0.000 0.000 0.289 119 H C 1.973 177.382 175.328 0.135 0.000 1.051 119 H CA 1.152 57.212 56.048 0.020 0.000 1.280 119 H CB -0.908 28.834 29.762 -0.034 0.000 1.380 119 H HN 0.388 nan 8.280 nan 0.000 0.566 120 L N 0.066 121.053 121.223 -0.393 0.000 2.291 120 L HA -0.044 4.295 4.340 -0.000 0.000 0.214 120 L C 2.167 178.964 176.870 -0.122 0.000 1.120 120 L CA 1.209 55.901 54.840 -0.246 0.000 0.799 120 L CB -0.113 41.776 42.059 -0.282 0.000 0.925 120 L HN 0.270 nan 8.230 nan 0.000 0.446 121 E N -0.911 119.256 120.200 -0.055 0.000 2.290 121 E HA 0.053 4.402 4.350 -0.000 0.000 0.199 121 E C 1.978 178.619 176.600 0.068 0.000 0.912 121 E CA 0.156 56.548 56.400 -0.013 0.000 0.924 121 E CB 0.525 30.227 29.700 0.003 0.000 0.901 121 E HN 0.320 nan 8.360 nan 0.000 0.487 122 R N -0.375 120.200 120.500 0.126 0.000 2.197 122 R HA 0.333 4.673 4.340 -0.000 0.000 0.188 122 R C -0.254 176.270 176.300 0.375 0.000 1.015 122 R CA 0.011 56.270 56.100 0.265 0.000 1.132 122 R CB 0.941 31.345 30.300 0.173 0.000 1.134 122 R HN -0.072 nan 8.270 nan 0.000 0.560 123 L N 1.750 123.059 121.223 0.142 0.000 2.586 123 L HA -0.152 4.188 4.340 -0.000 0.000 0.690 123 L C -1.397 175.386 176.870 -0.145 0.000 1.053 123 L CA -0.415 54.432 54.840 0.012 0.000 1.383 123 L CB -1.157 41.057 42.059 0.258 0.000 2.057 123 L HN 0.435 nan 8.230 nan 0.000 0.951 124 C N 3.578 122.621 119.300 -0.429 0.000 2.492 124 C HA 0.462 4.922 4.460 -0.000 0.000 0.284 124 C C 0.507 175.216 174.990 -0.468 0.000 1.082 124 C CA -0.662 57.875 59.018 -0.802 0.000 1.555 124 C CB -0.574 26.264 27.740 -1.504 0.000 1.798 124 C HN 0.384 nan 8.230 nan 0.000 0.413 125 F N 2.087 122.048 119.950 0.019 0.000 2.484 125 F HA 0.372 4.899 4.527 -0.000 0.000 0.360 125 F C 1.063 177.003 175.800 0.233 0.000 1.101 125 F CA 1.101 59.183 58.000 0.138 0.000 1.251 125 F CB 0.791 39.889 39.000 0.164 0.000 1.132 125 F HN 0.430 nan 8.300 nan 0.000 0.570 126 S N 1.347 117.247 115.700 0.334 0.000 2.546 126 S HA 0.337 4.807 4.470 -0.000 0.000 0.272 126 S C -0.940 173.672 174.600 0.021 0.000 1.140 126 S CA -0.902 57.429 58.200 0.219 0.000 0.920 126 S CB 1.839 65.212 63.200 0.289 0.000 1.083 126 S HN 0.515 nan 8.310 nan 0.000 0.476 127 S N 1.710 117.376 115.700 -0.056 0.000 2.438 127 S HA 0.575 5.045 4.470 -0.000 0.000 0.316 127 S C -0.497 173.892 174.600 -0.353 0.000 1.084 127 S CA -0.391 57.700 58.200 -0.182 0.000 1.107 127 S CB -0.360 62.798 63.200 -0.069 0.000 0.981 127 S HN 0.796 nan 8.310 nan 0.000 0.466 128 C N 5.162 124.036 119.300 -0.710 0.000 2.382 128 C HA 0.572 5.032 4.460 -0.000 0.000 0.327 128 C C -0.103 174.471 174.990 -0.693 0.000 1.250 128 C CA -1.014 57.508 59.018 -0.826 0.000 1.707 128 C CB 0.896 27.786 27.740 -1.417 0.000 2.272 128 C HN 0.801 nan 8.230 nan 0.000 0.506 129 K N 2.030 122.204 120.400 -0.376 0.000 2.293 129 K HA 0.707 5.027 4.320 -0.000 0.000 0.267 129 K C -0.337 176.191 176.600 -0.121 0.000 1.010 129 K CA 0.141 56.301 56.287 -0.213 0.000 0.875 129 K CB 1.565 34.001 32.500 -0.107 0.000 1.106 129 K HN 0.833 nan 8.250 nan 0.000 0.450 130 A N 2.723 125.521 122.820 -0.037 0.000 2.435 130 A HA 0.643 4.963 4.320 -0.000 0.000 0.296 130 A C -1.535 176.126 177.584 0.129 0.000 1.147 130 A CA -0.758 51.325 52.037 0.077 0.000 0.775 130 A CB 0.963 20.054 19.000 0.153 0.000 1.340 130 A HN 0.478 nan 8.150 nan 0.000 0.427 131 L N 1.506 122.825 121.223 0.161 0.000 2.264 131 L HA 0.290 4.630 4.340 -0.000 0.000 0.287 131 L C -0.496 176.469 176.870 0.159 0.000 1.039 131 L CA -0.358 54.596 54.840 0.190 0.000 0.829 131 L CB 0.164 42.355 42.059 0.220 0.000 1.211 131 L HN 0.656 nan 8.230 nan 0.000 0.427 132 Y N 4.643 124.950 120.300 0.012 0.000 2.650 132 Y HA 0.367 4.917 4.550 -0.000 0.000 0.331 132 Y C -0.516 175.399 175.900 0.025 0.000 1.165 132 Y CA 0.154 58.191 58.100 -0.105 0.000 1.473 132 Y CB 0.515 38.873 38.460 -0.169 0.000 1.224 132 Y HN 0.299 nan 8.280 nan 0.000 0.533 133 V N 7.053 126.707 119.914 -0.433 0.000 2.482 133 V HA 0.410 4.530 4.120 -0.000 0.000 0.295 133 V C -0.843 175.023 176.094 -0.381 0.000 1.026 133 V CA -0.372 61.799 62.300 -0.215 0.000 0.856 133 V CB 1.531 33.417 31.823 0.104 0.000 1.001 133 V HN 0.862 nan 8.190 nan 0.000 0.424 134 S N 4.093 119.618 115.700 -0.291 0.000 2.570 134 S HA 0.973 5.442 4.470 -0.000 0.000 0.286 134 S C -1.068 173.482 174.600 -0.082 0.000 1.099 134 S CA -0.896 57.184 58.200 -0.199 0.000 0.913 134 S CB 2.726 65.833 63.200 -0.155 0.000 1.085 134 S HN 0.653 nan 8.310 nan 0.000 0.480 135 K N 0.719 121.066 120.400 -0.087 0.000 2.571 135 K HA 0.422 4.742 4.320 -0.000 0.000 0.252 135 K C -1.086 175.433 176.600 -0.135 0.000 0.956 135 K CA -0.283 55.882 56.287 -0.203 0.000 0.822 135 K CB 0.346 32.697 32.500 -0.249 0.000 1.286 135 K HN 0.798 nan 8.250 nan 0.000 0.439 136 H N 2.317 121.405 119.070 0.031 0.000 2.713 136 H HA -0.194 4.362 4.556 -0.000 0.000 0.311 136 H C 0.803 176.151 175.328 0.033 0.000 1.175 136 H CA 1.755 57.819 56.048 0.026 0.000 1.143 136 H CB -1.520 28.249 29.762 0.011 0.000 1.434 136 H HN 1.202 nan 8.280 nan 0.000 0.418 137 G N -0.515 108.368 108.800 0.137 0.000 2.184 137 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 137 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 137 G C 0.099 175.068 174.900 0.115 0.000 0.975 137 G CA 0.469 45.646 45.100 0.129 0.000 0.642 137 G HN 0.661 nan 8.290 nan 0.000 0.536 138 N N -0.399 118.345 118.700 0.072 0.000 2.361 138 N HA 0.708 5.448 4.740 -0.000 0.000 0.302 138 N C -0.607 174.880 175.510 -0.037 0.000 1.074 138 N CA -0.653 52.390 53.050 -0.013 0.000 0.850 138 N CB 1.356 39.817 38.487 -0.043 0.000 1.228 138 N HN 0.530 nan 8.380 nan 0.000 0.491 139 Y N -1.681 118.499 120.300 -0.201 0.000 2.553 139 Y HA 0.777 5.327 4.550 -0.000 0.000 0.347 139 Y C -1.286 174.363 175.900 -0.419 0.000 1.019 139 Y CA -0.888 56.966 58.100 -0.410 0.000 1.032 139 Y CB 1.267 39.368 38.460 -0.598 0.000 1.284 139 Y HN 0.307 nan 8.280 nan 0.000 0.466 140 T N 4.190 118.554 114.554 -0.317 0.000 2.893 140 T HA 0.555 4.904 4.350 -0.000 0.000 0.293 140 T C -0.992 173.385 174.700 -0.538 0.000 1.027 140 T CA -0.730 61.080 62.100 -0.484 0.000 0.988 140 T CB 1.419 69.907 68.868 -0.633 0.000 1.043 140 T HN 0.677 nan 8.240 nan 0.000 0.461 141 L N 3.082 123.996 121.223 -0.515 0.000 2.276 141 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 141 L C -0.956 175.644 176.870 -0.450 0.000 1.024 141 L CA -0.711 53.918 54.840 -0.351 0.000 0.826 141 L CB 0.301 42.290 42.059 -0.116 0.000 1.211 141 L HN 0.568 nan 8.230 nan 0.000 0.422 142 F N 3.116 123.085 119.950 0.032 0.000 2.408 142 F HA 0.332 4.859 4.527 -0.000 0.000 0.344 142 F C 0.298 176.132 175.800 0.056 0.000 1.112 142 F CA -0.876 57.150 58.000 0.043 0.000 1.096 142 F CB 1.425 40.439 39.000 0.022 0.000 1.129 142 F HN 0.259 nan 8.300 nan 0.000 0.486 143 L N 3.142 124.506 121.223 0.235 0.000 2.456 143 L HA 0.135 4.475 4.340 -0.000 0.000 0.272 143 L C 0.557 177.495 176.870 0.113 0.000 1.189 143 L CA 0.706 55.631 54.840 0.141 0.000 0.846 143 L CB 0.549 42.693 42.059 0.141 0.000 1.111 143 L HN 0.753 nan 8.230 nan 0.000 0.475 144 E N 0.970 121.201 120.200 0.053 0.000 2.444 144 E HA 0.185 4.535 4.350 -0.000 0.000 0.209 144 E C -0.681 175.921 176.600 0.004 0.000 0.806 144 E CA 0.007 56.428 56.400 0.035 0.000 1.240 144 E CB 0.959 30.678 29.700 0.032 0.000 1.238 144 E HN 0.684 nan 8.360 nan 0.000 0.591 145 D N -0.287 120.095 120.400 -0.029 0.000 2.623 145 D HA 0.445 5.085 4.640 -0.000 0.000 0.241 145 D C -1.870 174.377 176.300 -0.087 0.000 1.241 145 D CA -0.573 53.398 54.000 -0.048 0.000 0.788 145 D CB 2.217 42.984 40.800 -0.056 0.000 1.413 145 D HN -0.026 nan 8.370 nan 0.000 0.429 146 I N 1.520 122.045 120.570 -0.075 0.000 2.607 146 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 146 I C -1.634 174.423 176.117 -0.101 0.000 1.129 146 I CA -0.749 60.494 61.300 -0.095 0.000 1.042 146 I CB 1.454 39.447 38.000 -0.011 0.000 1.242 146 I HN 0.171 nan 8.210 nan 0.000 0.421 147 K N 8.505 128.836 120.400 -0.114 0.000 2.404 147 K HA 0.521 4.841 4.320 -0.000 0.000 0.257 147 K C -2.619 173.907 176.600 -0.124 0.000 1.026 147 K CA -1.929 54.279 56.287 -0.132 0.000 0.951 147 K CB 1.238 33.681 32.500 -0.094 0.000 1.203 147 K HN 0.200 nan 8.250 nan 0.000 0.446 148 P HA 0.089 nan 4.420 nan 0.000 0.271 148 P C -0.788 176.414 177.300 -0.163 0.000 1.216 148 P CA -0.081 62.852 63.100 -0.279 0.000 0.771 148 P CB 0.606 31.579 31.700 -1.212 0.000 0.864 149 L N 3.063 124.397 121.223 0.185 0.000 2.322 149 L HA 0.407 4.746 4.340 -0.000 0.000 0.279 149 L C 0.520 177.596 176.870 0.343 0.000 1.036 149 L CA -0.781 54.184 54.840 0.210 0.000 0.807 149 L CB 0.966 43.147 42.059 0.203 0.000 1.226 149 L HN 0.221 nan 8.230 nan 0.000 0.433 150 D N 2.025 122.583 120.400 0.263 0.000 2.302 150 D HA 0.055 4.695 4.640 -0.000 0.000 0.248 150 D C 0.870 177.279 176.300 0.181 0.000 1.094 150 D CA -0.480 53.674 54.000 0.257 0.000 0.897 150 D CB 2.564 43.462 40.800 0.164 0.000 1.200 150 D HN 0.329 nan 8.370 nan 0.000 0.429 151 L N 3.464 124.801 121.223 0.191 0.000 2.083 151 L HA -0.203 4.136 4.340 -0.000 0.000 0.209 151 L C 2.112 178.992 176.870 0.016 0.000 1.083 151 L CA 1.482 56.412 54.840 0.149 0.000 0.752 151 L CB -0.376 41.773 42.059 0.149 0.000 0.899 151 L HN 0.342 nan 8.230 nan 0.000 0.433 152 V N -0.968 118.955 119.914 0.014 0.000 2.252 152 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 152 V C 2.499 178.566 176.094 -0.045 0.000 1.056 152 V CA 2.137 64.422 62.300 -0.024 0.000 1.022 152 V CB -1.441 30.380 31.823 -0.004 0.000 0.641 152 V HN 0.527 nan 8.190 nan 0.000 0.445 153 S N 0.193 115.886 115.700 -0.012 0.000 2.348 153 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 153 S C 2.060 176.617 174.600 -0.072 0.000 1.033 153 S CA 1.560 59.747 58.200 -0.022 0.000 1.010 153 S CB -0.510 62.699 63.200 0.015 0.000 0.891 153 S HN 0.384 nan 8.310 nan 0.000 0.442 154 V N 2.269 122.120 119.914 -0.105 0.000 2.380 154 V HA -0.214 3.905 4.120 -0.000 0.000 0.251 154 V C 2.094 178.042 176.094 -0.242 0.000 1.063 154 V CA 1.626 63.799 62.300 -0.211 0.000 1.055 154 V CB -0.799 30.756 31.823 -0.447 0.000 0.657 154 V HN 0.435 nan 8.190 nan 0.000 0.455 155 I N -0.520 119.848 120.570 -0.337 0.000 2.252 155 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 155 I C 2.611 178.618 176.117 -0.184 0.000 1.102 155 I CA 1.365 62.316 61.300 -0.580 0.000 1.385 155 I CB -0.315 37.230 38.000 -0.758 0.000 1.064 155 I HN 0.255 nan 8.210 nan 0.000 0.414 156 S N 0.370 116.006 115.700 -0.107 0.000 2.363 156 S HA -0.219 4.250 4.470 -0.000 0.000 0.218 156 S C 2.030 176.626 174.600 -0.007 0.000 1.035 156 S CA 2.228 60.409 58.200 -0.030 0.000 1.043 156 S CB -0.502 62.682 63.200 -0.027 0.000 0.986 156 S HN 0.444 nan 8.310 nan 0.000 0.423 157 T N 2.349 116.889 114.554 -0.023 0.000 2.718 157 T HA -0.183 4.166 4.350 -0.000 0.000 0.266 157 T C 1.625 176.335 174.700 0.016 0.000 1.033 157 T CA 1.670 63.765 62.100 -0.009 0.000 1.151 157 T CB -0.511 68.344 68.868 -0.022 0.000 0.853 157 T HN 0.336 nan 8.240 nan 0.000 0.466 158 I N -0.149 120.446 120.570 0.042 0.000 2.385 158 I HA -0.040 4.129 4.170 -0.000 0.000 0.244 158 I C 2.742 178.918 176.117 0.098 0.000 1.089 158 I CA 0.602 61.960 61.300 0.098 0.000 1.410 158 I CB -0.300 37.830 38.000 0.217 0.000 1.117 158 I HN 0.127 nan 8.210 nan 0.000 0.429 159 S N 0.143 115.938 115.700 0.157 0.000 2.368 159 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 159 S C 1.820 176.443 174.600 0.038 0.000 1.030 159 S CA 1.881 60.140 58.200 0.099 0.000 0.999 159 S CB -0.128 63.158 63.200 0.143 0.000 0.844 159 S HN 0.426 nan 8.310 nan 0.000 0.459 160 T N 2.616 117.189 114.554 0.032 0.000 3.160 160 T HA 0.091 4.441 4.350 -0.000 0.000 0.210 160 T C 0.728 175.432 174.700 0.007 0.000 0.940 160 T CA 0.305 62.413 62.100 0.013 0.000 1.985 160 T CB -0.162 68.710 68.868 0.007 0.000 1.524 160 T HN 0.409 nan 8.240 nan 0.000 0.428 171 S N 1.998 117.676 115.700 -0.035 0.000 2.627 171 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 171 S C 0.052 174.680 174.600 0.047 0.000 1.127 171 S CA -0.601 57.619 58.200 0.034 0.000 0.863 171 S CB 1.455 64.687 63.200 0.054 0.000 1.121 171 S HN 0.602 nan 8.310 nan 0.000 0.479 172 E N 0.571 120.811 120.200 0.066 0.000 2.472 172 E HA 0.156 4.506 4.350 -0.000 0.000 0.200 172 E C 0.765 177.386 176.600 0.035 0.000 1.046 172 E CA 0.732 57.159 56.400 0.044 0.000 0.871 172 E CB -0.383 29.343 29.700 0.042 0.000 0.806 172 E HN 0.603 nan 8.360 nan 0.000 0.533 173 L N 0.176 121.429 121.223 0.050 0.000 2.700 173 L HA 0.329 4.669 4.340 -0.000 0.000 0.234 173 L C -0.022 176.902 176.870 0.090 0.000 1.156 173 L CA -0.081 54.797 54.840 0.062 0.000 0.946 173 L CB 0.283 42.383 42.059 0.068 0.000 1.216 173 L HN 0.012 nan 8.230 nan 0.000 0.493 174 I N -0.874 119.730 120.570 0.055 0.000 2.468 174 I HA 0.180 4.350 4.170 -0.000 0.000 0.284 174 I C 0.135 176.211 176.117 -0.069 0.000 1.038 174 I CA -0.086 61.225 61.300 0.018 0.000 1.083 174 I CB 2.088 40.136 38.000 0.080 0.000 1.223 174 I HN -0.136 nan 8.210 nan 0.000 0.443 175 S N 3.407 119.019 115.700 -0.146 0.000 2.584 175 S HA 0.186 4.656 4.470 -0.000 0.000 0.273 175 S C 1.006 175.503 174.600 -0.172 0.000 1.311 175 S CA -0.484 57.635 58.200 -0.135 0.000 1.034 175 S CB 0.744 63.867 63.200 -0.127 0.000 0.939 175 S HN 0.493 nan 8.310 nan 0.000 0.513 176 E N 2.237 122.371 120.200 -0.110 0.000 2.485 176 E HA 0.053 4.402 4.350 -0.000 0.000 0.194 176 E C 0.753 177.290 176.600 -0.104 0.000 1.098 176 E CA 0.204 56.546 56.400 -0.097 0.000 0.878 176 E CB -0.517 29.148 29.700 -0.058 0.000 0.939 176 E HN 0.512 nan 8.360 nan 0.000 0.503 177 C N 0.169 119.387 119.300 -0.136 0.000 3.403 177 C HA 0.114 4.574 4.460 -0.000 0.000 0.317 177 C C 1.819 176.700 174.990 -0.181 0.000 1.346 177 C CA -0.522 58.425 59.018 -0.119 0.000 1.743 177 C CB 0.251 27.943 27.740 -0.081 0.000 2.308 177 C HN 0.329 nan 8.230 nan 0.000 0.675 178 D N 1.636 121.825 120.400 -0.353 0.000 2.088 178 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 178 D C 1.988 178.026 176.300 -0.436 0.000 0.992 178 D CA 1.258 54.880 54.000 -0.630 0.000 0.831 178 D CB -0.632 39.275 40.800 -1.487 0.000 0.973 178 D HN 0.389 nan 8.370 nan 0.000 0.447 179 L N 1.347 122.351 121.223 -0.366 0.000 2.010 179 L HA -0.277 4.063 4.340 -0.000 0.000 0.219 179 L C 1.806 178.706 176.870 0.051 0.000 1.077 179 L CA 2.246 57.099 54.840 0.022 0.000 0.773 179 L CB -0.748 41.331 42.059 0.032 0.000 0.892 179 L HN 0.072 nan 8.230 nan 0.000 0.436 180 N N -1.115 117.579 118.700 -0.010 0.000 2.043 180 N HA -0.259 4.481 4.740 -0.000 0.000 0.193 180 N C 1.649 177.187 175.510 0.046 0.000 1.037 180 N CA 1.431 54.490 53.050 0.015 0.000 0.851 180 N CB -0.100 38.381 38.487 -0.010 0.000 1.027 180 N HN 0.478 nan 8.380 nan 0.000 0.422 181 N N 0.550 119.263 118.700 0.022 0.000 2.104 181 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 181 N C 1.811 177.396 175.510 0.125 0.000 1.024 181 N CA 0.980 54.064 53.050 0.057 0.000 0.853 181 N CB -0.663 37.839 38.487 0.025 0.000 1.008 181 N HN 0.185 nan 8.380 nan 0.000 0.424 182 S N 1.180 116.981 115.700 0.168 0.000 2.351 182 S HA -0.037 4.433 4.470 -0.000 0.000 0.220 182 S C 2.136 176.890 174.600 0.256 0.000 1.035 182 S CA 0.802 59.151 58.200 0.249 0.000 1.031 182 S CB -0.398 63.014 63.200 0.354 0.000 0.928 182 S HN 0.250 nan 8.310 nan 0.000 0.433 183 L N 1.077 122.435 121.223 0.225 0.000 2.021 183 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 183 L C 2.356 179.402 176.870 0.292 0.000 1.074 183 L CA 1.093 56.067 54.840 0.223 0.000 0.760 183 L CB -0.908 41.192 42.059 0.070 0.000 0.889 183 L HN 0.211 nan 8.230 nan 0.000 0.433 184 V N -0.268 119.780 119.914 0.224 0.000 2.295 184 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 184 V C 2.191 178.444 176.094 0.265 0.000 1.049 184 V CA 1.984 64.420 62.300 0.228 0.000 1.024 184 V CB -0.541 31.364 31.823 0.135 0.000 0.648 184 V HN 0.463 nan 8.190 nan 0.000 0.447 185 D N 0.005 120.545 120.400 0.232 0.000 2.084 185 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 185 D C 2.144 178.604 176.300 0.267 0.000 0.990 185 D CA 1.429 55.560 54.000 0.219 0.000 0.826 185 D CB -0.221 40.688 40.800 0.181 0.000 0.971 185 D HN 0.382 nan 8.370 nan 0.000 0.453 186 I N 0.489 121.245 120.570 0.311 0.000 2.113 186 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 186 I C 2.353 178.669 176.117 0.332 0.000 1.057 186 I CA 1.191 62.687 61.300 0.327 0.000 1.314 186 I CB -0.285 37.980 38.000 0.443 0.000 1.022 186 I HN -0.098 nan 8.210 nan 0.000 0.408 187 F N 1.407 121.576 119.950 0.365 0.000 2.216 187 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 187 F C 2.331 178.315 175.800 0.307 0.000 1.085 187 F CA 1.377 59.614 58.000 0.395 0.000 1.326 187 F CB -0.482 38.778 39.000 0.433 0.000 1.027 187 F HN 0.129 nan 8.300 nan 0.000 0.497 188 N N 0.338 119.295 118.700 0.429 0.000 2.106 188 N HA -0.150 4.589 4.740 -0.000 0.000 0.188 188 N C 1.444 177.095 175.510 0.236 0.000 1.029 188 N CA 1.337 54.564 53.050 0.296 0.000 0.848 188 N CB -0.761 37.848 38.487 0.202 0.000 1.007 188 N HN 0.222 nan 8.380 nan 0.000 0.423 189 N N 0.854 119.669 118.700 0.192 0.000 2.149 189 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 189 N C 1.551 177.082 175.510 0.035 0.000 1.019 189 N CA 0.413 53.534 53.050 0.119 0.000 0.857 189 N CB -0.453 38.116 38.487 0.136 0.000 0.997 189 N HN 0.101 nan 8.380 nan 0.000 0.426 190 L N 0.782 122.019 121.223 0.022 0.000 2.083 190 L HA 0.016 4.356 4.340 -0.000 0.000 0.209 190 L C 1.837 178.789 176.870 0.138 0.000 1.083 190 L CA 1.168 55.917 54.840 -0.152 0.000 0.752 190 L CB -0.548 41.441 42.059 -0.117 0.000 0.899 190 L HN 0.204 nan 8.230 nan 0.000 0.433 191 I N -0.898 119.906 120.570 0.391 0.000 2.252 191 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 191 I C 2.143 178.419 176.117 0.265 0.000 1.102 191 I CA 0.920 62.507 61.300 0.479 0.000 1.385 191 I CB -0.239 38.012 38.000 0.419 0.000 1.064 191 I HN 0.264 nan 8.210 nan 0.000 0.414 192 E N 0.232 120.534 120.200 0.170 0.000 2.274 192 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 192 E C 2.131 178.776 176.600 0.075 0.000 0.996 192 E CA 1.028 57.494 56.400 0.111 0.000 0.840 192 E CB -0.076 29.678 29.700 0.090 0.000 0.772 192 E HN 0.562 nan 8.360 nan 0.000 0.491 193 M N 0.366 119.995 119.600 0.048 0.000 2.236 193 M HA -0.052 4.427 4.480 -0.000 0.000 0.266 193 M C 2.151 178.503 176.300 0.086 0.000 1.070 193 M CA 0.684 56.004 55.300 0.034 0.000 1.137 193 M CB -0.174 32.379 32.600 -0.078 0.000 1.378 193 M HN 0.047 nan 8.290 nan 0.000 0.426 194 N N 0.683 119.444 118.700 0.102 0.000 2.084 194 N HA -0.169 4.570 4.740 -0.000 0.000 0.190 194 N C 1.763 177.297 175.510 0.041 0.000 1.030 194 N CA 1.288 54.342 53.050 0.006 0.000 0.849 194 N CB 0.124 38.636 38.487 0.041 0.000 1.012 194 N HN 0.339 nan 8.380 nan 0.000 0.423 195 R N 0.541 121.095 120.500 0.090 0.000 2.091 195 R HA -0.074 4.266 4.340 -0.000 0.000 0.238 195 R C 0.519 176.841 176.300 0.038 0.000 1.136 195 R CA 0.649 56.791 56.100 0.070 0.000 0.959 195 R CB -0.443 29.906 30.300 0.081 0.000 0.856 195 R HN 0.279 nan 8.270 nan 0.000 0.437 196 D N 1.028 121.449 120.400 0.036 0.000 2.383 196 D HA -0.059 4.580 4.640 -0.000 0.000 0.252 196 D C 0.678 176.983 176.300 0.008 0.000 1.166 196 D CA 0.281 54.295 54.000 0.024 0.000 0.879 196 D CB 1.144 41.961 40.800 0.028 0.000 1.164 196 D HN 0.025 nan 8.370 nan 0.000 0.462 197 E N 2.967 123.170 120.200 0.004 0.000 2.107 197 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 197 E C 1.027 177.621 176.600 -0.010 0.000 0.982 197 E CA 0.848 57.243 56.400 -0.008 0.000 0.809 197 E CB 0.203 29.900 29.700 -0.005 0.000 0.756 197 E HN 0.385 nan 8.360 nan 0.000 0.459 198 K N 0.804 121.204 120.400 -0.001 0.000 2.611 198 K HA -0.000 4.320 4.320 -0.000 0.000 0.193 198 K C 0.159 176.761 176.600 0.005 0.000 1.026 198 K CA 0.025 56.312 56.287 0.001 0.000 1.063 198 K CB -0.242 32.262 32.500 0.006 0.000 0.839 198 K HN -0.024 nan 8.250 nan 0.000 0.505 199 N N 0.107 118.808 118.700 0.002 0.000 2.392 199 N HA 0.103 4.842 4.740 -0.000 0.000 0.283 199 N C 0.340 175.843 175.510 -0.012 0.000 1.003 199 N CA -0.649 52.408 53.050 0.012 0.000 0.892 199 N CB 0.743 39.246 38.487 0.027 0.000 1.193 199 N HN -0.034 nan 8.380 nan 0.000 0.487 200 R N 2.241 122.736 120.500 -0.009 0.000 2.316 200 R HA 0.005 4.345 4.340 -0.000 0.000 0.202 200 R C 0.054 176.292 176.300 -0.104 0.000 1.029 200 R CA 0.250 56.316 56.100 -0.056 0.000 1.018 200 R CB -0.348 29.923 30.300 -0.048 0.000 0.888 200 R HN 0.401 nan 8.270 nan 0.000 0.471 201 F N 2.835 122.663 119.950 -0.203 0.000 2.438 201 F HA 0.240 4.766 4.527 -0.000 0.000 0.356 201 F C -0.250 175.374 175.800 -0.294 0.000 1.099 201 F CA -0.203 57.622 58.000 -0.291 0.000 1.185 201 F CB 0.625 39.420 39.000 -0.341 0.000 1.115 201 F HN -0.274 nan 8.300 nan 0.000 0.526 202 K N 6.927 126.498 120.400 -1.381 0.000 2.525 202 K HA 0.152 4.472 4.320 -0.000 0.000 0.254 202 K C 0.133 176.062 176.600 -1.118 0.000 0.934 202 K CA -0.515 55.160 56.287 -1.020 0.000 0.802 202 K CB 1.520 33.725 32.500 -0.491 0.000 1.295 202 K HN 0.628 nan 8.250 nan 0.000 0.433 203 F N 0.819 120.387 119.950 -0.637 0.000 2.126 203 F HA -0.277 4.249 4.527 -0.000 0.000 0.299 203 F C 2.297 177.709 175.800 -0.646 0.000 1.096 203 F CA 1.603 59.385 58.000 -0.363 0.000 1.255 203 F CB -0.377 38.683 39.000 0.100 0.000 0.997 203 F HN 0.411 nan 8.300 nan 0.000 0.479 204 V N -1.615 117.903 119.914 -0.660 0.000 2.490 204 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 204 V C 1.849 177.651 176.094 -0.488 0.000 1.061 204 V CA 1.529 63.316 62.300 -0.855 0.000 1.064 204 V CB -0.810 30.701 31.823 -0.520 0.000 0.670 204 V HN 0.267 nan 8.190 nan 0.000 0.461 205 K N 0.844 121.007 120.400 -0.394 0.000 2.504 205 K HA 0.218 4.538 4.320 -0.000 0.000 0.195 205 K C 0.737 177.200 176.600 -0.228 0.000 1.036 205 K CA 0.121 56.240 56.287 -0.280 0.000 0.984 205 K CB -0.386 31.942 32.500 -0.287 0.000 0.788 205 K HN 0.468 nan 8.250 nan 0.000 0.488 206 L N 2.174 123.247 121.223 -0.250 0.000 2.455 206 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 206 L C 1.611 178.388 176.870 -0.155 0.000 1.174 206 L CA -0.414 54.294 54.840 -0.219 0.000 0.869 206 L CB 0.282 42.155 42.059 -0.310 0.000 1.130 206 L HN -0.050 nan 8.230 nan 0.000 0.474 207 I N 2.394 122.918 120.570 -0.076 0.000 2.800 207 I HA -0.227 3.943 4.170 -0.000 0.000 0.266 207 I C 1.559 177.739 176.117 0.106 0.000 1.249 207 I CA 1.426 62.745 61.300 0.032 0.000 1.458 207 I CB -1.390 36.666 38.000 0.095 0.000 1.093 207 I HN 0.774 nan 8.210 nan 0.000 0.466 208 H N -3.780 115.380 119.070 0.150 0.000 2.767 208 H HA 0.181 4.736 4.556 -0.000 0.000 0.260 208 H C 0.428 175.874 175.328 0.197 0.000 1.172 208 H CA -0.857 55.283 56.048 0.154 0.000 1.048 208 H CB -1.292 28.556 29.762 0.143 0.000 1.697 208 H HN 0.123 nan 8.280 nan 0.000 0.606 209 Y N 3.295 123.568 120.300 -0.046 0.000 2.829 209 Y HA -0.091 4.459 4.550 -0.000 0.000 0.383 209 Y C -0.168 175.781 175.900 0.081 0.000 1.382 209 Y CA -0.178 57.938 58.100 0.027 0.000 1.858 209 Y CB -0.245 38.213 38.460 -0.004 0.000 1.331 209 Y HN 0.443 nan 8.280 nan 0.000 0.475 210 D N 3.677 124.054 120.400 -0.037 0.000 2.398 210 D HA -0.022 4.618 4.640 -0.000 0.000 0.264 210 D C 1.428 177.592 176.300 -0.226 0.000 1.263 210 D CA -0.177 53.784 54.000 -0.065 0.000 1.037 210 D CB 0.758 41.552 40.800 -0.010 0.000 1.101 210 D HN 0.590 nan 8.370 nan 0.000 0.551 211 I N -0.192 120.301 120.570 -0.128 0.000 2.852 211 I HA -0.129 4.041 4.170 -0.000 0.000 0.264 211 I C 1.726 177.771 176.117 -0.119 0.000 1.179 211 I CA 0.685 61.905 61.300 -0.133 0.000 1.480 211 I CB 0.178 38.143 38.000 -0.058 0.000 1.111 211 I HN 0.266 nan 8.210 nan 0.000 0.441 212 E N 0.430 120.582 120.200 -0.080 0.000 2.077 212 E HA -0.266 4.083 4.350 -0.000 0.000 0.193 212 E C 2.025 178.601 176.600 -0.040 0.000 0.989 212 E CA 1.266 57.641 56.400 -0.042 0.000 0.800 212 E CB -0.110 29.574 29.700 -0.027 0.000 0.746 212 E HN 0.330 nan 8.360 nan 0.000 0.452 213 L N 1.895 123.063 121.223 -0.092 0.000 2.017 213 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 213 L C 1.784 178.565 176.870 -0.149 0.000 1.073 213 L CA 1.847 56.650 54.840 -0.062 0.000 0.745 213 L CB -0.305 41.733 42.059 -0.035 0.000 0.894 213 L HN -0.069 nan 8.230 nan 0.000 0.432 214 K N -0.288 119.890 120.400 -0.370 0.000 2.015 214 K HA -0.255 4.064 4.320 -0.000 0.000 0.216 214 K C 2.132 178.669 176.600 -0.106 0.000 1.052 214 K CA 2.251 58.376 56.287 -0.271 0.000 0.937 214 K CB -0.367 31.979 32.500 -0.258 0.000 0.719 214 K HN 0.317 nan 8.250 nan 0.000 0.446 215 K N -0.126 120.231 120.400 -0.072 0.000 2.155 215 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 215 K C 2.035 178.612 176.600 -0.039 0.000 1.052 215 K CA 0.895 57.156 56.287 -0.044 0.000 0.948 215 K CB -0.165 32.319 32.500 -0.028 0.000 0.728 215 K HN 0.061 nan 8.250 nan 0.000 0.448 216 F N 1.669 121.525 119.950 -0.157 0.000 2.046 216 F HA -0.279 4.248 4.527 -0.001 0.000 0.297 216 F C 1.999 177.657 175.800 -0.236 0.000 1.123 216 F CA 1.305 59.186 58.000 -0.199 0.000 1.199 216 F CB -0.498 38.365 39.000 -0.228 0.000 0.972 216 F HN -0.294 nan 8.300 nan 0.000 0.474 217 V N 0.776 120.618 119.914 -0.120 0.000 2.250 217 V HA -0.434 3.685 4.120 -0.000 0.000 0.250 217 V C 2.381 178.346 176.094 -0.216 0.000 1.060 217 V CA 2.589 64.739 62.300 -0.251 0.000 1.030 217 V CB -0.994 30.607 31.823 -0.369 0.000 0.643 217 V HN 0.475 nan 8.190 nan 0.000 0.445 218 Q N -0.753 118.960 119.800 -0.146 0.000 2.135 218 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 218 Q C 2.042 177.959 176.000 -0.138 0.000 0.981 218 Q CA 1.826 57.569 55.803 -0.101 0.000 0.856 218 Q CB -0.301 28.400 28.738 -0.061 0.000 0.902 218 Q HN 0.676 nan 8.270 nan 0.000 0.425 219 D N 0.320 120.594 120.400 -0.210 0.000 2.084 219 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 219 D C 2.037 178.179 176.300 -0.264 0.000 0.990 219 D CA 0.983 54.845 54.000 -0.230 0.000 0.826 219 D CB -0.161 40.469 40.800 -0.283 0.000 0.971 219 D HN 0.167 nan 8.370 nan 0.000 0.453 220 Q N 0.371 119.925 119.800 -0.409 0.000 2.224 220 Q HA -0.088 4.251 4.340 -0.000 0.000 0.203 220 Q C 1.960 177.869 176.000 -0.153 0.000 0.970 220 Q CA 0.691 56.290 55.803 -0.340 0.000 0.865 220 Q CB -0.200 28.244 28.738 -0.490 0.000 0.922 220 Q HN 0.494 nan 8.270 nan 0.000 0.445 221 Q N 0.050 119.779 119.800 -0.119 0.000 2.435 221 Q HA -0.035 4.305 4.340 -0.000 0.000 0.207 221 Q C 1.043 177.022 176.000 -0.035 0.000 0.956 221 Q CA 0.550 56.333 55.803 -0.033 0.000 0.917 221 Q CB 0.311 29.047 28.738 -0.004 0.000 0.997 221 Q HN 0.197 nan 8.270 nan 0.000 0.497 222 K N -0.782 119.578 120.400 -0.067 0.000 2.367 222 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 222 K C 0.052 176.622 176.600 -0.049 0.000 1.027 222 K CA -0.021 56.235 56.287 -0.051 0.000 1.075 222 K CB 1.120 33.586 32.500 -0.058 0.000 0.845 222 K HN -0.090 nan 8.250 nan 0.000 0.529 223 V N 3.043 122.920 119.914 -0.062 0.000 2.052 223 V HA 0.087 4.207 4.120 -0.000 0.000 0.281 223 V C 0.620 176.701 176.094 -0.022 0.000 1.668 223 V CA 0.474 62.745 62.300 -0.048 0.000 1.621 223 V CB -0.732 31.051 31.823 -0.067 0.000 1.488 223 V HN 0.245 nan 8.190 nan 0.000 0.513 224 L N -0.104 121.112 121.223 -0.012 0.000 2.758 224 L HA 0.257 4.597 4.340 -0.000 0.000 0.234 224 L C 1.536 178.406 176.870 0.001 0.000 1.049 224 L CA 0.166 55.008 54.840 0.002 0.000 0.908 224 L CB -0.173 41.892 42.059 0.010 0.000 1.362 224 L HN 0.507 nan 8.230 nan 0.000 0.499 225 S N 0.000 115.697 115.700 -0.005 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 225 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517