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 1c1k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKLRMPAGG ERYIDGKSVY KLYLMIKQHM NGKYDVIKYN WCMRVSDAAY DATA SEQUENCE QKRRDKYFFQ KLSEKYKLKE LALIFISNLV ANQDAWIGDI SDADALVFYR DATA SEQUENCE EYIGRLKQIK FKFEEDIRNI YYFSKKVEVS AFKEIFEYNP KVQSSYIFKL DATA SEQUENCE LQSNIISFET FILLDSFLNI IDKHDEQTDN LVWNNYSIKL KAYRKILNID DATA SEQUENCE SQKAKNVFIE TVKSCKY 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 I N 1.833 122.386 120.570 -0.029 0.000 2.644 2 I HA 0.496 4.672 4.170 0.010 0.000 0.291 2 I C -1.896 174.212 176.117 -0.015 0.000 1.180 2 I CA -0.469 60.810 61.300 -0.036 0.000 1.040 2 I CB 1.763 39.721 38.000 -0.070 0.000 1.255 2 I HN 0.027 nan 8.210 nan 0.000 0.422 3 K N 7.210 127.608 120.400 -0.004 0.000 2.498 3 K HA 0.452 4.778 4.320 0.010 0.000 0.254 3 K C -1.543 175.079 176.600 0.036 0.000 0.933 3 K CA -0.761 55.536 56.287 0.017 0.000 0.806 3 K CB 2.575 35.084 32.500 0.014 0.000 1.301 3 K HN 0.475 nan 8.250 nan 0.000 0.432 4 L N 3.422 124.685 121.223 0.066 0.000 2.331 4 L HA 0.329 4.676 4.340 0.010 0.000 0.278 4 L C 0.781 177.713 176.870 0.105 0.000 1.106 4 L CA 0.015 54.923 54.840 0.112 0.000 0.824 4 L CB 0.542 42.699 42.059 0.164 0.000 1.142 4 L HN 0.424 nan 8.230 nan 0.000 0.443 5 R N 3.982 124.575 120.500 0.157 0.000 2.543 5 R HA 0.452 4.798 4.340 0.010 0.000 0.277 5 R C -0.315 176.081 176.300 0.160 0.000 1.074 5 R CA -0.212 55.996 56.100 0.180 0.000 1.076 5 R CB 0.912 31.371 30.300 0.265 0.000 0.993 5 R HN 0.481 nan 8.270 nan 0.000 0.459 6 M N 2.657 122.221 119.600 -0.060 0.000 2.619 6 M HA 0.412 4.898 4.480 0.010 0.000 0.297 6 M C -2.379 173.394 176.300 -0.879 0.000 1.229 6 M CA -2.603 52.399 55.300 -0.497 0.000 0.860 6 M CB 1.840 34.254 32.600 -0.310 0.000 1.741 6 M HN 0.360 nan 8.290 nan 0.000 0.462 7 P HA 0.225 nan 4.420 nan 0.000 0.269 7 P C -0.741 176.298 177.300 -0.435 0.000 1.215 7 P CA -0.208 62.228 63.100 -1.107 0.000 0.780 7 P CB 0.248 31.469 31.700 -0.797 0.000 0.898 8 A N 1.703 124.398 122.820 -0.208 0.000 2.425 8 A HA 0.475 4.801 4.320 0.010 0.000 0.242 8 A C 1.258 178.782 177.584 -0.101 0.000 1.077 8 A CA 0.341 52.314 52.037 -0.107 0.000 0.781 8 A CB -1.112 17.871 19.000 -0.029 0.000 1.020 8 A HN 0.911 nan 8.150 nan 0.000 0.494 9 G N 0.505 109.256 108.800 -0.081 0.000 2.298 9 G HA2 -0.011 3.955 3.960 0.010 0.000 0.287 9 G HA3 -0.011 3.955 3.960 0.010 0.000 0.287 9 G C 1.000 175.836 174.900 -0.107 0.000 1.075 9 G CA 0.707 45.763 45.100 -0.074 0.000 0.960 9 G HN 1.918 nan 8.290 nan 0.000 0.502 10 G N -0.503 108.220 108.800 -0.128 0.000 2.498 10 G HA2 0.005 3.971 3.960 0.010 0.000 0.219 10 G HA3 0.005 3.971 3.960 0.010 0.000 0.219 10 G C 1.259 176.062 174.900 -0.162 0.000 1.119 10 G CA 1.203 46.211 45.100 -0.153 0.000 0.766 10 G HN 0.543 nan 8.290 nan 0.000 0.552 11 E N 0.310 120.423 120.200 -0.145 0.000 2.481 11 E HA 0.052 4.409 4.350 0.010 0.000 0.195 11 E C 1.165 177.596 176.600 -0.283 0.000 1.047 11 E CA -0.059 56.232 56.400 -0.181 0.000 0.867 11 E CB 0.150 29.789 29.700 -0.101 0.000 0.858 11 E HN 0.430 nan 8.360 nan 0.000 0.513 12 R N 0.171 120.540 120.500 -0.219 0.000 2.694 12 R HA 0.169 4.515 4.340 0.010 0.000 0.268 12 R C -0.338 175.767 176.300 -0.325 0.000 1.061 12 R CA 0.096 56.084 56.100 -0.187 0.000 1.133 12 R CB 0.371 30.625 30.300 -0.077 0.000 1.020 12 R HN -0.014 nan 8.270 nan 0.000 0.475 13 Y N 2.270 122.571 120.300 0.003 0.000 2.361 13 Y HA 0.422 4.979 4.550 0.011 0.000 0.332 13 Y C 0.705 176.614 175.900 0.014 0.000 1.101 13 Y CA -0.732 57.372 58.100 0.007 0.000 1.137 13 Y CB 1.225 39.684 38.460 -0.000 0.000 1.207 13 Y HN 0.432 nan 8.280 nan 0.000 0.463 14 I N -1.136 119.531 120.570 0.163 0.000 3.239 14 I HA 0.655 4.832 4.170 0.010 0.000 0.314 14 I C -1.059 175.126 176.117 0.114 0.000 1.126 14 I CA -1.352 60.013 61.300 0.109 0.000 0.973 14 I CB 2.117 40.162 38.000 0.075 0.000 1.252 14 I HN 0.470 nan 8.210 nan 0.000 0.463 15 D N 1.512 121.963 120.400 0.085 0.000 2.423 15 D HA 0.295 4.941 4.640 0.010 0.000 0.255 15 D C 1.216 177.578 176.300 0.103 0.000 1.174 15 D CA -0.151 53.900 54.000 0.083 0.000 1.008 15 D CB 0.839 41.674 40.800 0.058 0.000 1.101 15 D HN 0.762 nan 8.370 nan 0.000 0.516 16 G N -0.436 108.435 108.800 0.119 0.000 2.446 16 G HA2 -0.366 3.600 3.960 0.010 0.000 0.217 16 G HA3 -0.366 3.600 3.960 0.010 0.000 0.217 16 G C 1.334 176.319 174.900 0.143 0.000 1.168 16 G CA 1.199 46.406 45.100 0.179 0.000 0.771 16 G HN 0.616 nan 8.290 nan 0.000 0.551 17 K N 0.292 120.690 120.400 -0.004 0.000 2.097 17 K HA -0.034 4.293 4.320 0.010 0.000 0.206 17 K C 2.656 179.176 176.600 -0.134 0.000 1.049 17 K CA 1.431 57.542 56.287 -0.294 0.000 0.933 17 K CB -0.165 32.082 32.500 -0.422 0.000 0.717 17 K HN 0.268 nan 8.250 nan 0.000 0.442 18 S N 0.172 115.856 115.700 -0.027 0.000 2.383 18 S HA -0.092 4.384 4.470 0.010 0.000 0.227 18 S C 1.836 176.479 174.600 0.072 0.000 1.026 18 S CA 1.146 59.352 58.200 0.010 0.000 0.981 18 S CB -0.047 63.173 63.200 0.034 0.000 0.818 18 S HN 0.124 nan 8.310 nan 0.000 0.472 19 V N 0.774 120.781 119.914 0.155 0.000 2.358 19 V HA -0.179 3.948 4.120 0.010 0.000 0.246 19 V C 1.958 178.218 176.094 0.277 0.000 1.047 19 V CA 1.785 64.267 62.300 0.303 0.000 1.035 19 V CB -0.751 31.306 31.823 0.389 0.000 0.658 19 V HN 0.608 nan 8.190 nan 0.000 0.452 20 Y N 1.363 121.622 120.300 -0.070 0.000 2.181 20 Y HA -0.228 4.329 4.550 0.011 0.000 0.288 20 Y C 2.458 178.182 175.900 -0.293 0.000 1.146 20 Y CA 1.809 59.601 58.100 -0.513 0.000 1.164 20 Y CB -0.242 37.769 38.460 -0.749 0.000 0.982 20 Y HN 0.146 nan 8.280 nan 0.000 0.515 21 K N -0.211 120.013 120.400 -0.292 0.000 2.057 21 K HA -0.186 4.140 4.320 0.010 0.000 0.207 21 K C 1.993 178.424 176.600 -0.282 0.000 1.049 21 K CA 1.565 57.647 56.287 -0.343 0.000 0.931 21 K CB -0.482 31.924 32.500 -0.157 0.000 0.714 21 K HN 0.333 nan 8.250 nan 0.000 0.440 22 L N 0.573 121.740 121.223 -0.095 0.000 2.017 22 L HA -0.216 4.130 4.340 0.010 0.000 0.208 22 L C 2.333 179.140 176.870 -0.106 0.000 1.073 22 L CA 1.601 56.462 54.840 0.035 0.000 0.745 22 L CB -0.657 41.546 42.059 0.240 0.000 0.894 22 L HN 0.180 nan 8.230 nan 0.000 0.432 23 Y N -0.557 119.435 120.300 -0.512 0.000 2.128 23 Y HA -0.269 4.287 4.550 0.010 0.000 0.284 23 Y C 2.282 177.835 175.900 -0.579 0.000 1.154 23 Y CA 2.071 59.586 58.100 -0.976 0.000 1.149 23 Y CB -0.650 37.097 38.460 -1.188 0.000 0.976 23 Y HN 0.239 nan 8.280 nan 0.000 0.505 24 L N 0.937 121.600 121.223 -0.933 0.000 2.046 24 L HA -0.237 4.109 4.340 0.010 0.000 0.208 24 L C 2.644 179.129 176.870 -0.641 0.000 1.077 24 L CA 2.440 56.723 54.840 -0.928 0.000 0.747 24 L CB -0.867 40.659 42.059 -0.887 0.000 0.896 24 L HN 0.591 nan 8.230 nan 0.000 0.432 25 M N -2.346 116.959 119.600 -0.493 0.000 2.175 25 M HA -0.166 4.320 4.480 0.010 0.000 0.264 25 M C 2.147 178.315 176.300 -0.219 0.000 1.063 25 M CA 2.076 57.143 55.300 -0.387 0.000 1.119 25 M CB -0.766 31.675 32.600 -0.264 0.000 1.377 25 M HN 0.147 nan 8.290 nan 0.000 0.415 26 I N 0.643 121.098 120.570 -0.191 0.000 2.353 26 I HA -0.178 3.998 4.170 0.010 0.000 0.248 26 I C 2.777 178.808 176.117 -0.145 0.000 1.119 26 I CA 1.209 62.456 61.300 -0.088 0.000 1.417 26 I CB -0.503 37.532 38.000 0.058 0.000 1.078 26 I HN 0.428 nan 8.210 nan 0.000 0.421 27 K N 1.069 121.249 120.400 -0.367 0.000 2.026 27 K HA -0.232 4.095 4.320 0.010 0.000 0.208 27 K C 2.111 178.559 176.600 -0.253 0.000 1.048 27 K CA 1.623 57.680 56.287 -0.382 0.000 0.929 27 K CB -0.024 32.047 32.500 -0.717 0.000 0.713 27 K HN 0.350 nan 8.250 nan 0.000 0.439 28 Q N -1.026 118.618 119.800 -0.259 0.000 2.119 28 Q HA -0.204 4.143 4.340 0.010 0.000 0.201 28 Q C 2.027 177.987 176.000 -0.066 0.000 0.972 28 Q CA 1.716 57.416 55.803 -0.172 0.000 0.847 28 Q CB -0.181 28.428 28.738 -0.215 0.000 0.903 28 Q HN 0.523 nan 8.270 nan 0.000 0.433 29 H N 0.054 119.063 119.070 -0.102 0.000 2.321 29 H HA -0.071 4.491 4.556 0.010 0.000 0.300 29 H C 1.680 176.942 175.328 -0.109 0.000 1.087 29 H CA 1.470 57.478 56.048 -0.067 0.000 1.319 29 H CB 0.209 29.917 29.762 -0.090 0.000 1.379 29 H HN 0.083 nan 8.280 nan 0.000 0.501 30 M N 0.273 119.877 119.600 0.007 0.000 2.549 30 M HA -0.072 4.414 4.480 0.010 0.000 0.260 30 M C 0.887 177.060 176.300 -0.212 0.000 1.076 30 M CA 1.140 56.384 55.300 -0.094 0.000 1.090 30 M CB -0.744 31.791 32.600 -0.109 0.000 1.418 30 M HN 0.455 nan 8.290 nan 0.000 0.486 31 N N -0.534 118.048 118.700 -0.197 0.000 2.236 31 N HA 0.197 4.943 4.740 0.010 0.000 0.196 31 N C 0.809 176.204 175.510 -0.193 0.000 1.114 31 N CA 0.267 53.193 53.050 -0.206 0.000 0.859 31 N CB 0.515 38.898 38.487 -0.174 0.000 0.982 31 N HN 0.471 nan 8.380 nan 0.000 0.493 32 G N 1.589 110.259 108.800 -0.216 0.000 2.160 32 G HA2 -0.309 3.657 3.960 0.010 0.000 0.251 32 G HA3 -0.309 3.657 3.960 0.010 0.000 0.251 32 G C 0.690 175.503 174.900 -0.145 0.000 1.008 32 G CA 0.334 45.308 45.100 -0.210 0.000 0.724 32 G HN 0.342 nan 8.290 nan 0.000 0.514 33 K N -1.823 118.512 120.400 -0.109 0.000 2.355 33 K HA 0.353 4.680 4.320 0.010 0.000 0.198 33 K C 0.227 176.865 176.600 0.062 0.000 1.039 33 K CA 0.095 56.355 56.287 -0.046 0.000 1.075 33 K CB 0.753 33.214 32.500 -0.065 0.000 0.870 33 K HN 0.413 nan 8.250 nan 0.000 0.540 34 Y N -0.333 119.884 120.300 -0.139 0.000 2.655 34 Y HA 0.283 4.840 4.550 0.011 0.000 0.336 34 Y C -1.846 174.024 175.900 -0.051 0.000 1.154 34 Y CA -1.820 56.234 58.100 -0.076 0.000 1.055 34 Y CB 2.074 40.472 38.460 -0.103 0.000 1.295 34 Y HN -0.216 nan 8.280 nan 0.000 0.465 35 D N 1.824 122.051 120.400 -0.288 0.000 2.358 35 D HA 0.227 4.873 4.640 0.010 0.000 0.253 35 D C 0.639 176.851 176.300 -0.147 0.000 1.288 35 D CA -0.103 53.843 54.000 -0.090 0.000 0.950 35 D CB 1.357 42.041 40.800 -0.193 0.000 1.197 35 D HN 0.474 nan 8.370 nan 0.000 0.550 36 V N 1.906 121.787 119.914 -0.056 0.000 2.688 36 V HA -0.156 3.970 4.120 0.010 0.000 0.256 36 V C 1.832 177.530 176.094 -0.660 0.000 1.084 36 V CA 0.830 62.804 62.300 -0.543 0.000 1.103 36 V CB -0.621 30.380 31.823 -1.371 0.000 0.688 36 V HN 0.482 nan 8.190 nan 0.000 0.480 37 I N 0.788 121.106 120.570 -0.420 0.000 2.333 37 I HA -0.071 4.106 4.170 0.010 0.000 0.246 37 I C 2.538 178.541 176.117 -0.191 0.000 1.106 37 I CA 1.902 63.059 61.300 -0.238 0.000 1.411 37 I CB -1.228 36.711 38.000 -0.101 0.000 1.082 37 I HN 0.432 nan 8.210 nan 0.000 0.420 38 K N 0.807 121.051 120.400 -0.259 0.000 2.103 38 K HA -0.200 4.127 4.320 0.010 0.000 0.207 38 K C 1.468 177.761 176.600 -0.512 0.000 1.048 38 K CA 1.751 57.794 56.287 -0.406 0.000 0.930 38 K CB -0.172 31.992 32.500 -0.560 0.000 0.716 38 K HN 0.274 nan 8.250 nan 0.000 0.444 39 Y N 0.651 120.808 120.300 -0.238 0.000 2.524 39 Y HA 0.182 4.739 4.550 0.011 0.000 0.266 39 Y C -0.042 175.838 175.900 -0.033 0.000 1.180 39 Y CA -0.228 57.787 58.100 -0.143 0.000 1.244 39 Y CB -0.058 38.288 38.460 -0.189 0.000 1.125 39 Y HN 0.201 nan 8.280 nan 0.000 0.524 40 N N 0.367 119.099 118.700 0.054 0.000 2.714 40 N HA -0.273 4.473 4.740 0.010 0.000 0.252 40 N C -1.082 174.634 175.510 0.344 0.000 1.014 40 N CA 0.501 53.660 53.050 0.183 0.000 0.735 40 N CB -0.890 37.693 38.487 0.160 0.000 0.924 40 N HN 0.658 nan 8.380 nan 0.000 0.540 41 W N -2.776 118.592 121.300 0.113 0.000 5.538 41 W HA -0.284 4.382 4.660 0.010 0.000 0.377 41 W C -0.183 176.396 176.519 0.101 0.000 1.406 41 W CA -0.091 57.316 57.345 0.104 0.000 0.940 41 W CB -2.287 27.204 29.460 0.052 0.000 2.536 41 W HN 0.269 nan 8.180 nan 0.000 1.504 42 C N 0.986 120.453 119.300 0.279 0.000 2.563 42 C HA 0.911 5.377 4.460 0.010 0.000 0.314 42 C C 0.318 175.400 174.990 0.153 0.000 1.199 42 C CA -0.933 58.196 59.018 0.185 0.000 1.564 42 C CB 1.660 29.498 27.740 0.165 0.000 2.173 42 C HN 0.297 nan 8.230 nan 0.000 0.485 43 M N 2.262 121.864 119.600 0.004 0.000 2.426 43 M HA 0.425 4.911 4.480 0.010 0.000 0.289 43 M C -1.303 174.897 176.300 -0.167 0.000 1.168 43 M CA -0.355 54.850 55.300 -0.159 0.000 0.933 43 M CB 1.599 33.891 32.600 -0.513 0.000 1.750 43 M HN 0.787 nan 8.290 nan 0.000 0.494 44 R N 1.684 122.082 120.500 -0.169 0.000 2.457 44 R HA 0.781 5.127 4.340 0.010 0.000 0.284 44 R C -0.877 175.325 176.300 -0.163 0.000 1.024 44 R CA -0.393 55.632 56.100 -0.126 0.000 1.025 44 R CB 1.609 31.858 30.300 -0.086 0.000 1.063 44 R HN 0.523 nan 8.270 nan 0.000 0.493 45 V N -0.945 118.900 119.914 -0.115 0.000 3.102 45 V HA 0.562 4.688 4.120 0.010 0.000 0.312 45 V C -0.507 175.569 176.094 -0.030 0.000 1.135 45 V CA -0.948 61.297 62.300 -0.093 0.000 1.022 45 V CB 2.020 33.802 31.823 -0.069 0.000 1.056 45 V HN 0.721 nan 8.190 nan 0.000 0.436 46 S N 0.508 116.209 115.700 0.001 0.000 2.448 46 S HA 0.185 4.662 4.470 0.010 0.000 0.279 46 S C 0.702 175.338 174.600 0.059 0.000 1.195 46 S CA 0.413 58.624 58.200 0.018 0.000 1.051 46 S CB 0.336 63.542 63.200 0.011 0.000 0.948 46 S HN 1.046 nan 8.310 nan 0.000 0.493 47 D N 5.084 125.511 120.400 0.045 0.000 2.144 47 D HA -0.052 4.594 4.640 0.010 0.000 0.199 47 D C 1.985 178.329 176.300 0.074 0.000 0.984 47 D CA 1.607 55.654 54.000 0.078 0.000 0.834 47 D CB -0.141 40.691 40.800 0.053 0.000 0.955 47 D HN 0.686 nan 8.370 nan 0.000 0.465 48 A N 0.460 123.300 122.820 0.033 0.000 1.908 48 A HA -0.026 4.300 4.320 0.010 0.000 0.218 48 A C 2.367 179.949 177.584 -0.003 0.000 1.181 48 A CA 2.201 54.243 52.037 0.008 0.000 0.627 48 A CB -1.065 17.936 19.000 0.001 0.000 0.818 48 A HN 0.325 nan 8.150 nan 0.000 0.445 49 A N -1.479 121.354 122.820 0.023 0.000 1.898 49 A HA -0.079 4.247 4.320 0.010 0.000 0.216 49 A C 2.153 179.729 177.584 -0.014 0.000 1.181 49 A CA 1.668 53.720 52.037 0.026 0.000 0.620 49 A CB -0.812 18.230 19.000 0.070 0.000 0.819 49 A HN 0.781 nan 8.150 nan 0.000 0.442 50 Y N 0.377 120.567 120.300 -0.183 0.000 2.145 50 Y HA -0.205 4.351 4.550 0.010 0.000 0.286 50 Y C 2.413 178.119 175.900 -0.323 0.000 1.145 50 Y CA 2.170 59.968 58.100 -0.504 0.000 1.148 50 Y CB -0.283 37.828 38.460 -0.583 0.000 0.981 50 Y HN 0.295 nan 8.280 nan 0.000 0.507 51 Q N 0.628 120.233 119.800 -0.324 0.000 2.226 51 Q HA -0.176 4.170 4.340 0.010 0.000 0.204 51 Q C 2.080 177.923 176.000 -0.262 0.000 0.975 51 Q CA 1.483 57.078 55.803 -0.347 0.000 0.866 51 Q CB -0.237 28.420 28.738 -0.135 0.000 0.915 51 Q HN 0.533 nan 8.270 nan 0.000 0.440 52 K N 0.063 120.356 120.400 -0.179 0.000 2.365 52 K HA -0.015 4.311 4.320 0.010 0.000 0.199 52 K C 0.331 176.858 176.600 -0.122 0.000 1.045 52 K CA 0.054 56.272 56.287 -0.115 0.000 0.962 52 K CB 0.296 32.758 32.500 -0.063 0.000 0.759 52 K HN -0.010 nan 8.250 nan 0.000 0.469 53 R N 1.029 121.414 120.500 -0.192 0.000 2.585 53 R HA -0.018 4.328 4.340 0.010 0.000 0.275 53 R C 0.686 176.928 176.300 -0.097 0.000 1.018 53 R CA 0.563 56.583 56.100 -0.134 0.000 1.072 53 R CB 0.235 30.414 30.300 -0.202 0.000 0.953 53 R HN 0.210 nan 8.270 nan 0.000 0.419 54 R N 1.141 121.629 120.500 -0.019 0.000 2.334 54 R HA -0.004 4.342 4.340 0.010 0.000 0.216 54 R C -0.013 176.341 176.300 0.089 0.000 0.905 54 R CA 0.443 56.556 56.100 0.021 0.000 1.064 54 R CB 0.284 30.601 30.300 0.029 0.000 1.046 54 R HN 0.561 nan 8.270 nan 0.000 0.508 55 D N -0.315 120.116 120.400 0.052 0.000 2.696 55 D HA 0.056 4.703 4.640 0.010 0.000 0.269 55 D C 0.552 176.795 176.300 -0.095 0.000 1.319 55 D CA -0.378 53.591 54.000 -0.051 0.000 0.826 55 D CB 0.197 40.895 40.800 -0.169 0.000 1.086 55 D HN -0.110 nan 8.370 nan 0.000 0.481 56 K N -0.027 120.406 120.400 0.054 0.000 2.211 56 K HA -0.181 4.145 4.320 0.010 0.000 0.204 56 K C 1.564 178.267 176.600 0.172 0.000 1.047 56 K CA 1.390 57.771 56.287 0.157 0.000 0.935 56 K CB -0.431 32.034 32.500 -0.058 0.000 0.728 56 K HN 0.414 nan 8.250 nan 0.000 0.452 57 Y N -0.907 119.491 120.300 0.163 0.000 2.274 57 Y HA -0.200 4.356 4.550 0.010 0.000 0.290 57 Y C 1.969 177.939 175.900 0.117 0.000 1.145 57 Y CA 0.625 58.799 58.100 0.123 0.000 1.203 57 Y CB -0.886 37.621 38.460 0.077 0.000 0.984 57 Y HN -0.032 nan 8.280 nan 0.000 0.533 58 F N 0.862 120.170 119.950 -1.070 0.000 2.102 58 F HA -0.148 4.385 4.527 0.010 0.000 0.298 58 F C 1.641 177.158 175.800 -0.471 0.000 1.105 58 F CA 1.474 58.976 58.000 -0.830 0.000 1.239 58 F CB -0.761 37.545 39.000 -1.158 0.000 0.991 58 F HN 0.057 nan 8.300 nan 0.000 0.474 59 F N 0.170 120.108 119.950 -0.020 0.000 2.234 59 F HA -0.136 4.397 4.527 0.010 0.000 0.299 59 F C 2.544 178.355 175.800 0.019 0.000 1.087 59 F CA 1.135 59.150 58.000 0.026 0.000 1.340 59 F CB -1.017 38.122 39.000 0.231 0.000 1.031 59 F HN 0.074 nan 8.300 nan 0.000 0.500 60 Q N 1.212 121.125 119.800 0.189 0.000 2.050 60 Q HA -0.167 4.179 4.340 0.010 0.000 0.202 60 Q C 2.053 178.096 176.000 0.071 0.000 0.980 60 Q CA 1.683 57.575 55.803 0.148 0.000 0.840 60 Q CB -0.200 28.636 28.738 0.163 0.000 0.898 60 Q HN -0.003 nan 8.270 nan 0.000 0.424 61 K N -0.045 120.370 120.400 0.026 0.000 2.063 61 K HA -0.113 4.213 4.320 0.010 0.000 0.208 61 K C 2.042 178.625 176.600 -0.028 0.000 1.048 61 K CA 0.982 57.270 56.287 0.001 0.000 0.928 61 K CB -0.581 31.928 32.500 0.016 0.000 0.713 61 K HN 0.226 nan 8.250 nan 0.000 0.442 62 L N 1.504 122.658 121.223 -0.116 0.000 2.046 62 L HA -0.163 4.183 4.340 0.010 0.000 0.208 62 L C 2.523 179.465 176.870 0.120 0.000 1.077 62 L CA 1.862 56.699 54.840 -0.006 0.000 0.747 62 L CB -1.122 40.796 42.059 -0.234 0.000 0.896 62 L HN 0.248 nan 8.230 nan 0.000 0.432 63 S N -1.099 114.659 115.700 0.097 0.000 2.399 63 S HA -0.207 4.269 4.470 0.010 0.000 0.231 63 S C 1.781 176.447 174.600 0.110 0.000 1.022 63 S CA 1.276 59.555 58.200 0.132 0.000 0.983 63 S CB -0.451 62.830 63.200 0.134 0.000 0.803 63 S HN 0.571 nan 8.310 nan 0.000 0.480 64 E N 1.046 121.273 120.200 0.046 0.000 2.107 64 E HA -0.050 4.306 4.350 0.010 0.000 0.191 64 E C 2.129 178.681 176.600 -0.079 0.000 0.982 64 E CA 1.104 57.493 56.400 -0.019 0.000 0.809 64 E CB -0.064 29.616 29.700 -0.033 0.000 0.756 64 E HN 0.688 nan 8.360 nan 0.000 0.459 65 K N -0.264 120.072 120.400 -0.107 0.000 2.287 65 K HA 0.047 4.373 4.320 0.010 0.000 0.199 65 K C -0.245 176.196 176.600 -0.265 0.000 1.061 65 K CA 0.137 56.248 56.287 -0.293 0.000 0.976 65 K CB 0.450 32.605 32.500 -0.575 0.000 0.898 65 K HN -0.048 nan 8.250 nan 0.000 0.492 66 Y N 2.129 122.494 120.300 0.109 0.000 2.361 66 Y HA 0.280 4.837 4.550 0.010 0.000 0.332 66 Y C -0.081 175.819 175.900 -0.001 0.000 1.101 66 Y CA -0.951 57.181 58.100 0.053 0.000 1.137 66 Y CB 1.324 39.717 38.460 -0.112 0.000 1.207 66 Y HN -0.211 nan 8.280 nan 0.000 0.463 67 K N 1.817 122.192 120.400 -0.042 0.000 2.180 67 K HA 0.078 4.404 4.320 0.010 0.000 0.251 67 K C 0.802 177.287 176.600 -0.192 0.000 1.014 67 K CA -0.559 55.479 56.287 -0.415 0.000 0.913 67 K CB 0.677 32.902 32.500 -0.458 0.000 1.008 67 K HN 0.554 nan 8.250 nan 0.000 0.490 68 L N 2.924 124.020 121.223 -0.212 0.000 2.013 68 L HA -0.274 4.072 4.340 0.010 0.000 0.212 68 L C 2.180 178.959 176.870 -0.151 0.000 1.073 68 L CA 1.933 56.690 54.840 -0.138 0.000 0.753 68 L CB -0.603 41.375 42.059 -0.134 0.000 0.890 68 L HN 0.723 nan 8.230 nan 0.000 0.432 69 K N -0.989 119.315 120.400 -0.159 0.000 2.057 69 K HA -0.208 4.118 4.320 0.010 0.000 0.207 69 K C 1.789 178.324 176.600 -0.109 0.000 1.049 69 K CA 1.913 58.115 56.287 -0.141 0.000 0.931 69 K CB -0.671 31.763 32.500 -0.109 0.000 0.714 69 K HN 0.496 nan 8.250 nan 0.000 0.440 70 E N 1.184 121.328 120.200 -0.093 0.000 2.072 70 E HA -0.097 4.260 4.350 0.010 0.000 0.191 70 E C 2.190 178.569 176.600 -0.369 0.000 0.985 70 E CA 1.073 57.407 56.400 -0.111 0.000 0.801 70 E CB -0.186 29.537 29.700 0.039 0.000 0.750 70 E HN 0.259 nan 8.360 nan 0.000 0.452 71 L N 0.799 121.829 121.223 -0.322 0.000 2.046 71 L HA -0.202 4.144 4.340 0.010 0.000 0.208 71 L C 2.627 179.221 176.870 -0.460 0.000 1.077 71 L CA 1.106 55.650 54.840 -0.493 0.000 0.747 71 L CB -0.518 41.413 42.059 -0.213 0.000 0.896 71 L HN 0.147 nan 8.230 nan 0.000 0.432 72 A N 0.122 122.834 122.820 -0.181 0.000 1.883 72 A HA -0.189 4.137 4.320 0.010 0.000 0.217 72 A C 2.265 179.834 177.584 -0.025 0.000 1.186 72 A CA 1.582 53.600 52.037 -0.031 0.000 0.624 72 A CB -0.774 18.142 19.000 -0.139 0.000 0.822 72 A HN 0.365 nan 8.150 nan 0.000 0.444 73 L N -0.804 120.374 121.223 -0.076 0.000 2.083 73 L HA -0.176 4.170 4.340 0.010 0.000 0.209 73 L C 2.514 179.380 176.870 -0.008 0.000 1.083 73 L CA 1.181 56.054 54.840 0.055 0.000 0.752 73 L CB -0.528 41.654 42.059 0.205 0.000 0.899 73 L HN 0.389 nan 8.230 nan 0.000 0.433 74 I N -0.715 119.579 120.570 -0.460 0.000 2.163 74 I HA -0.340 3.836 4.170 0.010 0.000 0.243 74 I C 2.346 178.335 176.117 -0.214 0.000 1.085 74 I CA 1.794 62.717 61.300 -0.628 0.000 1.347 74 I CB -0.286 37.015 38.000 -1.166 0.000 1.044 74 I HN 0.096 nan 8.210 nan 0.000 0.408 75 F N 0.335 120.270 119.950 -0.026 0.000 2.163 75 F HA -0.160 4.373 4.527 0.010 0.000 0.297 75 F C 2.403 178.228 175.800 0.042 0.000 1.094 75 F CA 0.786 58.830 58.000 0.074 0.000 1.290 75 F CB -0.292 38.805 39.000 0.162 0.000 1.017 75 F HN -0.047 nan 8.300 nan 0.000 0.483 76 I N 0.164 120.858 120.570 0.207 0.000 2.142 76 I HA -0.325 3.851 4.170 0.010 0.000 0.240 76 I C 2.718 178.799 176.117 -0.060 0.000 1.078 76 I CA 1.639 62.991 61.300 0.087 0.000 1.343 76 I CB -0.677 37.407 38.000 0.140 0.000 1.046 76 I HN 0.164 nan 8.210 nan 0.000 0.405 77 S N 0.991 116.683 115.700 -0.013 0.000 2.365 77 S HA -0.246 4.231 4.470 0.010 0.000 0.225 77 S C 1.853 176.329 174.600 -0.206 0.000 1.039 77 S CA 1.643 59.724 58.200 -0.198 0.000 1.033 77 S CB -0.782 62.450 63.200 0.053 0.000 0.887 77 S HN 0.436 nan 8.310 nan 0.000 0.447 78 N N 1.653 120.313 118.700 -0.068 0.000 2.106 78 N HA 0.070 4.817 4.740 0.010 0.000 0.188 78 N C 1.832 177.195 175.510 -0.245 0.000 1.029 78 N CA 1.518 54.400 53.050 -0.279 0.000 0.848 78 N CB -0.412 38.017 38.487 -0.096 0.000 1.007 78 N HN 0.411 nan 8.380 nan 0.000 0.423 79 L N 0.727 121.909 121.223 -0.069 0.000 2.362 79 L HA -0.066 4.281 4.340 0.010 0.000 0.219 79 L C 2.099 178.933 176.870 -0.059 0.000 1.134 79 L CA 0.321 55.153 54.840 -0.013 0.000 0.807 79 L CB 0.009 42.072 42.059 0.005 0.000 0.927 79 L HN -0.024 nan 8.230 nan 0.000 0.447 80 V N -0.742 119.031 119.914 -0.235 0.000 2.403 80 V HA 0.012 4.138 4.120 0.010 0.000 0.239 80 V C 2.249 178.156 176.094 -0.313 0.000 1.041 80 V CA 1.599 63.640 62.300 -0.432 0.000 1.051 80 V CB -0.075 31.251 31.823 -0.828 0.000 0.704 80 V HN 0.380 nan 8.190 nan 0.000 0.472 81 A N -0.501 122.130 122.820 -0.316 0.000 2.220 81 A HA 0.167 4.493 4.320 0.010 0.000 0.211 81 A C 1.102 178.563 177.584 -0.205 0.000 1.176 81 A CA 0.160 52.138 52.037 -0.099 0.000 0.834 81 A CB -0.229 18.850 19.000 0.133 0.000 0.868 81 A HN 0.458 nan 8.150 nan 0.000 0.488 82 N N 0.968 119.251 118.700 -0.695 0.000 2.521 82 N HA 0.174 4.920 4.740 0.010 0.000 0.236 82 N C 0.576 175.561 175.510 -0.875 0.000 1.067 82 N CA -0.047 52.356 53.050 -1.079 0.000 0.939 82 N CB 0.656 38.132 38.487 -1.684 0.000 1.201 82 N HN 0.398 nan 8.380 nan 0.000 0.511 83 Q N 1.126 120.324 119.800 -1.004 0.000 2.297 83 Q HA -0.133 4.214 4.340 0.010 0.000 0.208 83 Q C 0.200 175.849 176.000 -0.585 0.000 0.981 83 Q CA 1.134 56.156 55.803 -1.302 0.000 0.876 83 Q CB 0.238 28.340 28.738 -1.060 0.000 0.921 83 Q HN 0.561 nan 8.270 nan 0.000 0.446 84 D N -0.253 119.899 120.400 -0.414 0.000 2.310 84 D HA -0.056 4.590 4.640 0.010 0.000 0.212 84 D C 1.075 177.272 176.300 -0.172 0.000 0.965 84 D CA 0.844 54.705 54.000 -0.232 0.000 0.879 84 D CB 0.163 40.848 40.800 -0.192 0.000 0.921 84 D HN 0.283 nan 8.370 nan 0.000 0.510 85 A N -0.930 121.769 122.820 -0.202 0.000 2.343 85 A HA 0.062 4.388 4.320 0.010 0.000 0.223 85 A C 1.398 179.041 177.584 0.099 0.000 1.214 85 A CA -0.354 51.644 52.037 -0.065 0.000 0.900 85 A CB -0.404 18.534 19.000 -0.103 0.000 0.942 85 A HN 0.108 nan 8.150 nan 0.000 0.507 86 W N 0.100 121.308 121.300 -0.154 0.000 2.342 86 W HA -0.047 4.619 4.660 0.010 0.000 0.297 86 W C 1.535 177.989 176.519 -0.109 0.000 1.213 86 W CA 1.324 58.579 57.345 -0.149 0.000 1.251 86 W CB -0.340 29.022 29.460 -0.163 0.000 1.136 86 W HN 0.332 nan 8.180 nan 0.000 0.526 87 I N -2.729 117.928 120.570 0.145 0.000 4.398 87 I HA 0.224 4.400 4.170 0.010 0.000 0.310 87 I C 1.603 177.742 176.117 0.036 0.000 1.232 87 I CA 0.288 61.627 61.300 0.065 0.000 1.312 87 I CB -0.609 37.425 38.000 0.058 0.000 1.347 87 I HN -0.268 nan 8.210 nan 0.000 0.454 88 G N 0.818 109.629 108.800 0.019 0.000 2.569 88 G HA2 0.144 4.111 3.960 0.010 0.000 0.249 88 G HA3 0.144 4.111 3.960 0.010 0.000 0.249 88 G C -0.712 174.184 174.900 -0.006 0.000 1.216 88 G CA -0.251 44.844 45.100 -0.008 0.000 0.845 88 G HN -0.021 nan 8.290 nan 0.000 0.568 89 D N -0.217 120.166 120.400 -0.029 0.000 2.414 89 D HA -0.021 4.625 4.640 0.010 0.000 0.242 89 D C 1.459 177.657 176.300 -0.169 0.000 1.129 89 D CA -0.387 53.583 54.000 -0.050 0.000 0.885 89 D CB 1.651 42.406 40.800 -0.076 0.000 1.198 89 D HN 0.124 nan 8.370 nan 0.000 0.437 90 I N 2.114 122.536 120.570 -0.246 0.000 2.454 90 I HA -0.256 3.920 4.170 0.010 0.000 0.254 90 I C 1.942 177.608 176.117 -0.752 0.000 1.156 90 I CA 1.371 62.436 61.300 -0.392 0.000 1.433 90 I CB -0.172 37.493 38.000 -0.559 0.000 1.082 90 I HN 0.361 nan 8.210 nan 0.000 0.432 91 S N -1.191 113.878 115.700 -1.051 0.000 2.561 91 S HA -0.005 4.471 4.470 0.010 0.000 0.225 91 S C 1.212 175.435 174.600 -0.629 0.000 0.977 91 S CA 0.721 58.039 58.200 -1.470 0.000 0.926 91 S CB -0.325 62.139 63.200 -1.226 0.000 0.769 91 S HN 0.468 nan 8.310 nan 0.000 0.533 92 D N 0.863 121.033 120.400 -0.384 0.000 2.433 92 D HA 0.372 5.018 4.640 0.010 0.000 0.211 92 D C 1.218 177.430 176.300 -0.146 0.000 1.114 92 D CA 0.404 54.288 54.000 -0.194 0.000 0.837 92 D CB 0.566 41.287 40.800 -0.132 0.000 0.984 92 D HN 0.516 nan 8.370 nan 0.000 0.505 93 A N 0.730 123.444 122.820 -0.176 0.000 2.307 93 A HA 0.055 4.381 4.320 0.010 0.000 0.218 93 A C 0.516 178.063 177.584 -0.061 0.000 1.228 93 A CA 0.049 52.011 52.037 -0.126 0.000 0.857 93 A CB 0.040 18.944 19.000 -0.158 0.000 0.897 93 A HN -0.040 nan 8.150 nan 0.000 0.495 94 D N -2.020 118.367 120.400 -0.022 0.000 2.723 94 D HA -0.231 4.415 4.640 0.010 0.000 0.236 94 D C 1.107 177.478 176.300 0.118 0.000 1.138 94 D CA 0.918 54.953 54.000 0.060 0.000 0.676 94 D CB -1.359 39.482 40.800 0.069 0.000 1.069 94 D HN 0.545 nan 8.370 nan 0.000 0.430 95 A N -0.456 122.425 122.820 0.103 0.000 1.917 95 A HA -0.207 4.119 4.320 0.010 0.000 0.219 95 A C 2.149 179.858 177.584 0.208 0.000 1.182 95 A CA 1.442 53.570 52.037 0.151 0.000 0.633 95 A CB -0.254 18.848 19.000 0.169 0.000 0.819 95 A HN 0.373 nan 8.150 nan 0.000 0.448 96 L N -0.629 120.699 121.223 0.175 0.000 2.056 96 L HA -0.092 4.255 4.340 0.010 0.000 0.207 96 L C 2.642 179.657 176.870 0.241 0.000 1.078 96 L CA 1.279 56.222 54.840 0.172 0.000 0.749 96 L CB -1.086 41.054 42.059 0.134 0.000 0.901 96 L HN 0.216 nan 8.230 nan 0.000 0.433 97 V N -0.960 119.073 119.914 0.199 0.000 2.295 97 V HA -0.325 3.801 4.120 0.010 0.000 0.246 97 V C 2.334 178.532 176.094 0.173 0.000 1.049 97 V CA 1.794 64.190 62.300 0.160 0.000 1.024 97 V CB -0.635 31.269 31.823 0.134 0.000 0.648 97 V HN 0.348 nan 8.190 nan 0.000 0.447 98 F N -0.027 119.980 119.950 0.095 0.000 2.126 98 F HA -0.269 4.264 4.527 0.010 0.000 0.299 98 F C 2.342 178.228 175.800 0.144 0.000 1.096 98 F CA 2.185 60.242 58.000 0.095 0.000 1.255 98 F CB -0.418 38.614 39.000 0.054 0.000 0.997 98 F HN 0.315 nan 8.300 nan 0.000 0.479 99 Y N 1.062 121.494 120.300 0.219 0.000 2.181 99 Y HA -0.165 4.391 4.550 0.010 0.000 0.288 99 Y C 2.490 178.425 175.900 0.058 0.000 1.146 99 Y CA 1.754 59.931 58.100 0.129 0.000 1.164 99 Y CB -0.696 37.781 38.460 0.028 0.000 0.982 99 Y HN -0.074 nan 8.280 nan 0.000 0.515 100 R N 0.168 120.557 120.500 -0.186 0.000 2.091 100 R HA -0.171 4.175 4.340 0.010 0.000 0.238 100 R C 2.291 178.453 176.300 -0.231 0.000 1.136 100 R CA 1.528 57.443 56.100 -0.309 0.000 0.959 100 R CB -0.324 29.938 30.300 -0.064 0.000 0.856 100 R HN 0.420 nan 8.270 nan 0.000 0.437 101 E N -0.204 119.900 120.200 -0.161 0.000 2.106 101 E HA -0.179 4.177 4.350 0.010 0.000 0.192 101 E C 1.601 178.090 176.600 -0.185 0.000 0.984 101 E CA 1.062 57.361 56.400 -0.170 0.000 0.806 101 E CB -0.022 29.559 29.700 -0.198 0.000 0.750 101 E HN 0.334 nan 8.360 nan 0.000 0.458 102 Y N 1.286 121.386 120.300 -0.333 0.000 2.314 102 Y HA -0.099 4.457 4.550 0.010 0.000 0.293 102 Y C 2.250 178.064 175.900 -0.142 0.000 1.129 102 Y CA 1.198 59.161 58.100 -0.228 0.000 1.201 102 Y CB -0.074 38.291 38.460 -0.159 0.000 0.999 102 Y HN 0.058 nan 8.280 nan 0.000 0.541 103 I N -2.710 117.783 120.570 -0.127 0.000 2.286 103 I HA -0.128 4.049 4.170 0.010 0.000 0.248 103 I C 2.490 178.532 176.117 -0.125 0.000 1.115 103 I CA 1.626 62.841 61.300 -0.142 0.000 1.392 103 I CB -1.294 36.520 38.000 -0.309 0.000 1.065 103 I HN 0.118 nan 8.210 nan 0.000 0.418 104 G N 1.464 110.176 108.800 -0.146 0.000 2.432 104 G HA2 -0.190 3.776 3.960 0.010 0.000 0.219 104 G HA3 -0.190 3.776 3.960 0.010 0.000 0.219 104 G C 1.850 176.684 174.900 -0.110 0.000 1.135 104 G CA 0.619 45.656 45.100 -0.106 0.000 0.767 104 G HN 0.421 nan 8.290 nan 0.000 0.550 105 R N -0.270 120.116 120.500 -0.190 0.000 2.075 105 R HA 0.169 4.515 4.340 0.010 0.000 0.232 105 R C 2.527 178.729 176.300 -0.163 0.000 1.126 105 R CA 0.607 56.573 56.100 -0.223 0.000 0.963 105 R CB -0.480 29.538 30.300 -0.471 0.000 0.858 105 R HN 0.294 nan 8.270 nan 0.000 0.435 106 L N 0.750 121.882 121.223 -0.151 0.000 2.131 106 L HA -0.147 4.199 4.340 0.010 0.000 0.210 106 L C 2.209 179.066 176.870 -0.021 0.000 1.092 106 L CA 1.156 55.977 54.840 -0.032 0.000 0.759 106 L CB -0.169 41.925 42.059 0.059 0.000 0.903 106 L HN 0.054 nan 8.230 nan 0.000 0.435 107 K N 0.313 120.690 120.400 -0.038 0.000 2.283 107 K HA -0.136 4.190 4.320 0.010 0.000 0.202 107 K C 1.210 177.777 176.600 -0.056 0.000 1.048 107 K CA 0.785 57.050 56.287 -0.038 0.000 0.948 107 K CB 0.178 32.658 32.500 -0.034 0.000 0.742 107 K HN 0.439 nan 8.250 nan 0.000 0.458 108 Q N -0.460 119.316 119.800 -0.039 0.000 2.211 108 Q HA 0.177 4.523 4.340 0.010 0.000 0.301 108 Q C 1.015 177.019 176.000 0.007 0.000 0.884 108 Q CA -0.120 55.663 55.803 -0.033 0.000 1.115 108 Q CB 0.008 28.794 28.738 0.080 0.000 1.217 108 Q HN 0.187 nan 8.270 nan 0.000 0.451 109 I N 1.070 121.635 120.570 -0.008 0.000 2.208 109 I HA -0.326 3.850 4.170 0.010 0.000 0.245 109 I C 2.333 178.518 176.117 0.114 0.000 1.097 109 I CA 1.569 62.899 61.300 0.049 0.000 1.363 109 I CB 0.171 38.185 38.000 0.024 0.000 1.051 109 I HN 0.271 nan 8.210 nan 0.000 0.413 110 K N 0.388 120.811 120.400 0.038 0.000 2.057 110 K HA -0.187 4.139 4.320 0.010 0.000 0.206 110 K C 2.173 178.951 176.600 0.296 0.000 1.050 110 K CA 1.767 58.137 56.287 0.138 0.000 0.935 110 K CB -0.330 32.159 32.500 -0.019 0.000 0.715 110 K HN 0.369 nan 8.250 nan 0.000 0.439 111 F N 0.857 120.885 119.950 0.131 0.000 2.186 111 F HA -0.200 4.333 4.527 0.010 0.000 0.299 111 F C 2.449 178.324 175.800 0.124 0.000 1.090 111 F CA 0.635 58.697 58.000 0.104 0.000 1.307 111 F CB -0.029 39.012 39.000 0.067 0.000 1.019 111 F HN 0.076 nan 8.300 nan 0.000 0.489 112 K N 0.785 121.385 120.400 0.334 0.000 2.097 112 K HA -0.214 4.112 4.320 0.010 0.000 0.205 112 K C 1.806 178.601 176.600 0.325 0.000 1.050 112 K CA 1.303 57.748 56.287 0.262 0.000 0.938 112 K CB -0.871 31.748 32.500 0.199 0.000 0.718 112 K HN 0.133 nan 8.250 nan 0.000 0.442 113 F N 2.002 122.059 119.950 0.179 0.000 2.102 113 F HA -0.075 4.457 4.527 0.008 0.000 0.298 113 F C 1.658 177.579 175.800 0.202 0.000 1.105 113 F CA 1.813 59.928 58.000 0.193 0.000 1.239 113 F CB -0.521 38.588 39.000 0.182 0.000 0.991 113 F HN 0.191 nan 8.300 nan 0.000 0.474 114 E N -0.122 120.168 120.200 0.149 0.000 2.077 114 E HA -0.268 4.088 4.350 0.010 0.000 0.193 114 E C 2.227 178.845 176.600 0.030 0.000 0.989 114 E CA 1.457 57.859 56.400 0.003 0.000 0.800 114 E CB -0.349 29.411 29.700 0.101 0.000 0.746 114 E HN 0.571 nan 8.360 nan 0.000 0.452 115 E N 0.756 121.021 120.200 0.108 0.000 2.058 115 E HA -0.254 4.102 4.350 0.010 0.000 0.194 115 E C 1.431 178.103 176.600 0.120 0.000 0.997 115 E CA 1.577 58.040 56.400 0.105 0.000 0.801 115 E CB 0.069 29.842 29.700 0.122 0.000 0.746 115 E HN 0.147 nan 8.360 nan 0.000 0.450 116 D N 0.401 120.893 120.400 0.154 0.000 2.117 116 D HA -0.153 4.493 4.640 0.010 0.000 0.197 116 D C 2.046 178.443 176.300 0.161 0.000 0.987 116 D CA 0.974 55.083 54.000 0.181 0.000 0.829 116 D CB -0.233 40.725 40.800 0.263 0.000 0.961 116 D HN 0.309 nan 8.370 nan 0.000 0.460 117 I N 0.635 121.253 120.570 0.080 0.000 2.179 117 I HA -0.265 3.911 4.170 0.010 0.000 0.242 117 I C 2.509 178.664 176.117 0.065 0.000 1.088 117 I CA 1.116 62.462 61.300 0.076 0.000 1.357 117 I CB -0.108 37.809 38.000 -0.139 0.000 1.051 117 I HN -0.079 nan 8.210 nan 0.000 0.409 118 R N 0.642 121.141 120.500 -0.001 0.000 2.083 118 R HA -0.177 4.169 4.340 0.010 0.000 0.237 118 R C 2.046 178.404 176.300 0.096 0.000 1.137 118 R CA 2.020 58.096 56.100 -0.039 0.000 0.951 118 R CB -0.619 29.724 30.300 0.071 0.000 0.851 118 R HN 0.516 nan 8.270 nan 0.000 0.434 119 N N 0.286 119.103 118.700 0.196 0.000 2.166 119 N HA -0.113 4.633 4.740 0.010 0.000 0.186 119 N C 1.798 177.455 175.510 0.245 0.000 1.019 119 N CA 0.857 54.058 53.050 0.252 0.000 0.856 119 N CB -0.067 38.532 38.487 0.186 0.000 0.993 119 N HN 0.168 nan 8.380 nan 0.000 0.426 120 I N -0.063 120.647 120.570 0.233 0.000 2.252 120 I HA -0.280 3.896 4.170 0.010 0.000 0.245 120 I C 2.156 178.496 176.117 0.372 0.000 1.102 120 I CA 0.985 62.457 61.300 0.288 0.000 1.385 120 I CB -0.273 37.934 38.000 0.345 0.000 1.064 120 I HN 0.199 nan 8.210 nan 0.000 0.414 121 Y N 0.962 121.324 120.300 0.104 0.000 2.114 121 Y HA -0.327 4.229 4.550 0.009 0.000 0.284 121 Y C 2.393 178.146 175.900 -0.245 0.000 1.143 121 Y CA 1.714 59.663 58.100 -0.251 0.000 1.135 121 Y CB -0.615 37.459 38.460 -0.643 0.000 0.980 121 Y HN 0.074 nan 8.280 nan 0.000 0.499 122 Y N -1.620 118.746 120.300 0.111 0.000 2.274 122 Y HA -0.252 4.305 4.550 0.012 0.000 0.290 122 Y C 2.280 178.154 175.900 -0.044 0.000 1.145 122 Y CA 1.115 59.212 58.100 -0.006 0.000 1.203 122 Y CB -0.539 37.976 38.460 0.091 0.000 0.984 122 Y HN 0.287 nan 8.280 nan 0.000 0.533 123 F N 0.866 120.837 119.950 0.035 0.000 2.186 123 F HA -0.220 4.312 4.527 0.009 0.000 0.299 123 F C 2.612 178.318 175.800 -0.156 0.000 1.090 123 F CA 1.249 59.224 58.000 -0.042 0.000 1.307 123 F CB -0.561 38.422 39.000 -0.028 0.000 1.019 123 F HN 0.020 nan 8.300 nan 0.000 0.489 124 S N -0.009 115.617 115.700 -0.122 0.000 2.399 124 S HA -0.179 4.297 4.470 0.010 0.000 0.231 124 S C 1.997 176.370 174.600 -0.379 0.000 1.022 124 S CA 0.926 58.973 58.200 -0.255 0.000 0.983 124 S CB -0.464 62.745 63.200 0.016 0.000 0.803 124 S HN 0.315 nan 8.310 nan 0.000 0.480 125 K N 1.579 121.751 120.400 -0.380 0.000 2.116 125 K HA 0.134 4.461 4.320 0.010 0.000 0.203 125 K C 2.141 178.579 176.600 -0.269 0.000 1.052 125 K CA 1.125 57.226 56.287 -0.310 0.000 0.952 125 K CB -0.501 31.843 32.500 -0.260 0.000 0.729 125 K HN 0.564 nan 8.250 nan 0.000 0.446 126 K N 1.409 121.625 120.400 -0.307 0.000 2.097 126 K HA -0.095 4.232 4.320 0.010 0.000 0.206 126 K C 1.612 177.987 176.600 -0.374 0.000 1.049 126 K CA 1.286 57.394 56.287 -0.298 0.000 0.933 126 K CB 0.176 32.504 32.500 -0.288 0.000 0.717 126 K HN 0.046 nan 8.250 nan 0.000 0.442 127 V N -1.237 118.325 119.914 -0.586 0.000 3.646 127 V HA 0.112 4.238 4.120 0.010 0.000 0.277 127 V C -0.404 175.504 176.094 -0.309 0.000 1.274 127 V CA 0.082 62.071 62.300 -0.517 0.000 1.164 127 V CB -0.767 30.519 31.823 -0.895 0.000 0.926 127 V HN 0.333 nan 8.190 nan 0.000 0.442 128 E N 0.488 120.529 120.200 -0.264 0.000 2.228 128 E HA -0.191 4.166 4.350 0.010 0.000 0.213 128 E C 0.344 176.873 176.600 -0.118 0.000 1.282 128 E CA 0.583 56.884 56.400 -0.165 0.000 0.707 128 E CB -1.642 27.992 29.700 -0.111 0.000 1.150 128 E HN 0.994 nan 8.360 nan 0.000 0.362 129 V N -1.151 118.683 119.914 -0.134 0.000 3.096 129 V HA 0.170 4.297 4.120 0.010 0.000 0.306 129 V C 1.594 177.679 176.094 -0.015 0.000 1.088 129 V CA 0.612 62.886 62.300 -0.042 0.000 1.129 129 V CB 1.904 33.725 31.823 -0.004 0.000 1.014 129 V HN 0.385 nan 8.190 nan 0.000 0.486 130 S N 1.520 117.235 115.700 0.023 0.000 2.503 130 S HA 0.567 5.043 4.470 0.010 0.000 0.217 130 S C 0.627 175.258 174.600 0.051 0.000 0.999 130 S CA 0.279 58.495 58.200 0.025 0.000 0.914 130 S CB -0.105 63.113 63.200 0.029 0.000 0.782 130 S HN 2.128 nan 8.310 nan 0.000 0.520 131 A N 0.171 123.044 122.820 0.088 0.000 2.566 131 A HA 0.663 4.989 4.320 0.010 0.000 0.297 131 A C -0.110 177.621 177.584 0.245 0.000 1.059 131 A CA -0.646 51.478 52.037 0.145 0.000 0.691 131 A CB -0.030 19.050 19.000 0.134 0.000 1.282 131 A HN 0.092 nan 8.150 nan 0.000 0.401 132 F N 2.085 122.098 119.950 0.106 0.000 2.161 132 F HA -0.172 4.360 4.527 0.009 0.000 0.300 132 F C 2.423 178.407 175.800 0.306 0.000 1.089 132 F CA 2.357 60.465 58.000 0.180 0.000 1.282 132 F CB -0.058 39.097 39.000 0.258 0.000 1.010 132 F HN 0.808 nan 8.300 nan 0.000 0.485 133 K N 0.303 120.898 120.400 0.325 0.000 2.218 133 K HA -0.229 4.097 4.320 0.010 0.000 0.205 133 K C 1.590 178.321 176.600 0.218 0.000 1.046 133 K CA 2.012 58.460 56.287 0.269 0.000 0.933 133 K CB -0.707 31.904 32.500 0.185 0.000 0.728 133 K HN 0.331 nan 8.250 nan 0.000 0.454 134 E N 0.551 120.850 120.200 0.165 0.000 2.265 134 E HA -0.118 4.238 4.350 0.010 0.000 0.196 134 E C 1.808 178.491 176.600 0.138 0.000 0.996 134 E CA 0.641 57.124 56.400 0.139 0.000 0.832 134 E CB 0.003 29.790 29.700 0.145 0.000 0.756 134 E HN 0.356 nan 8.360 nan 0.000 0.491 135 I N -0.096 120.468 120.570 -0.010 0.000 2.315 135 I HA -0.188 3.988 4.170 0.010 0.000 0.248 135 I C 1.565 177.452 176.117 -0.383 0.000 1.117 135 I CA 1.437 62.602 61.300 -0.225 0.000 1.404 135 I CB -0.585 36.955 38.000 -0.766 0.000 1.071 135 I HN 0.120 nan 8.210 nan 0.000 0.419 136 F N 0.465 120.410 119.950 -0.009 0.000 2.754 136 F HA 0.138 4.672 4.527 0.012 0.000 0.297 136 F C 1.200 177.035 175.800 0.059 0.000 1.122 136 F CA -0.101 57.880 58.000 -0.032 0.000 1.400 136 F CB -0.169 38.731 39.000 -0.166 0.000 1.117 136 F HN -0.105 nan 8.300 nan 0.000 0.587 137 E N 0.703 121.011 120.200 0.179 0.000 2.313 137 E HA -0.002 4.354 4.350 0.010 0.000 0.276 137 E C -0.899 175.707 176.600 0.011 0.000 1.031 137 E CA -0.611 55.855 56.400 0.111 0.000 0.857 137 E CB 0.839 30.580 29.700 0.068 0.000 1.040 137 E HN 0.214 nan 8.360 nan 0.000 0.408 138 Y N 2.772 122.907 120.300 -0.275 0.000 2.610 138 Y HA -0.060 4.496 4.550 0.009 0.000 0.332 138 Y C 0.138 175.869 175.900 -0.282 0.000 1.201 138 Y CA 0.522 58.303 58.100 -0.531 0.000 1.465 138 Y CB 0.402 38.384 38.460 -0.796 0.000 1.283 138 Y HN 0.448 nan 8.280 nan 0.000 0.563 139 N N 7.594 125.741 118.700 -0.922 0.000 2.558 139 N HA 0.283 5.029 4.740 0.010 0.000 0.242 139 N C -2.210 172.750 175.510 -0.917 0.000 0.979 139 N CA -2.106 50.534 53.050 -0.683 0.000 0.931 139 N CB 1.303 39.518 38.487 -0.453 0.000 1.122 139 N HN 0.411 nan 8.380 nan 0.000 0.508 140 P HA -0.199 nan 4.420 nan 0.000 0.217 140 P C 0.881 178.039 177.300 -0.236 0.000 1.148 140 P CA 1.216 64.104 63.100 -0.353 0.000 0.828 140 P CB 0.315 31.970 31.700 -0.074 0.000 0.783 141 K N -0.331 119.939 120.400 -0.216 0.000 2.009 141 K HA -0.115 4.211 4.320 0.010 0.000 0.210 141 K C 1.562 178.080 176.600 -0.137 0.000 1.049 141 K CA 2.035 58.237 56.287 -0.141 0.000 0.929 141 K CB -0.457 31.967 32.500 -0.127 0.000 0.714 141 K HN 0.109 nan 8.250 nan 0.000 0.440 142 V N -2.029 117.767 119.914 -0.197 0.000 3.542 142 V HA 0.120 4.247 4.120 0.010 0.000 0.296 142 V C -0.047 175.966 176.094 -0.135 0.000 1.364 142 V CA -0.235 61.977 62.300 -0.146 0.000 1.118 142 V CB -0.088 31.643 31.823 -0.153 0.000 0.972 142 V HN 0.330 nan 8.190 nan 0.000 0.430 143 Q N 0.288 119.955 119.800 -0.222 0.000 2.457 143 Q HA -0.219 4.127 4.340 0.010 0.000 0.283 143 Q C 0.366 176.347 176.000 -0.032 0.000 1.234 143 Q CA 1.083 56.821 55.803 -0.109 0.000 0.877 143 Q CB -1.666 27.122 28.738 0.084 0.000 1.250 143 Q HN 0.869 nan 8.270 nan 0.000 0.481 144 S N -1.527 114.016 115.700 -0.261 0.000 2.873 144 S HA 0.771 5.247 4.470 0.010 0.000 0.303 144 S C -1.542 172.961 174.600 -0.162 0.000 1.222 144 S CA 0.125 58.321 58.200 -0.007 0.000 0.923 144 S CB 2.090 65.375 63.200 0.140 0.000 1.286 144 S HN 0.559 nan 8.310 nan 0.000 0.571 145 S N -0.573 115.162 115.700 0.058 0.000 2.588 145 S HA 0.525 5.002 4.470 0.010 0.000 0.269 145 S C -0.264 174.369 174.600 0.054 0.000 1.157 145 S CA -0.629 57.576 58.200 0.009 0.000 0.824 145 S CB 0.351 63.701 63.200 0.249 0.000 1.126 145 S HN 0.709 nan 8.310 nan 0.000 0.464 146 Y N 0.326 120.660 120.300 0.057 0.000 2.181 146 Y HA -0.057 4.498 4.550 0.009 0.000 0.288 146 Y C 2.337 178.225 175.900 -0.020 0.000 1.146 146 Y CA 1.416 59.545 58.100 0.048 0.000 1.164 146 Y CB -0.169 38.358 38.460 0.111 0.000 0.982 146 Y HN 0.695 nan 8.280 nan 0.000 0.515 147 I N -0.612 120.034 120.570 0.128 0.000 2.286 147 I HA -0.318 3.858 4.170 0.010 0.000 0.248 147 I C 2.130 178.472 176.117 0.376 0.000 1.115 147 I CA 1.249 62.605 61.300 0.095 0.000 1.392 147 I CB -0.609 37.356 38.000 -0.058 0.000 1.065 147 I HN 0.186 nan 8.210 nan 0.000 0.418 148 F N 1.404 121.520 119.950 0.276 0.000 2.146 148 F HA -0.145 4.388 4.527 0.010 0.000 0.298 148 F C 2.312 178.143 175.800 0.053 0.000 1.096 148 F CA 1.652 59.804 58.000 0.255 0.000 1.275 148 F CB -0.626 38.522 39.000 0.247 0.000 1.008 148 F HN -0.016 nan 8.300 nan 0.000 0.480 149 K N 0.175 120.518 120.400 -0.094 0.000 2.097 149 K HA -0.144 4.182 4.320 0.010 0.000 0.206 149 K C 2.158 178.629 176.600 -0.216 0.000 1.049 149 K CA 1.633 57.776 56.287 -0.240 0.000 0.933 149 K CB -0.355 32.112 32.500 -0.054 0.000 0.717 149 K HN 0.337 nan 8.250 nan 0.000 0.442 150 L N 0.519 121.655 121.223 -0.146 0.000 2.093 150 L HA -0.175 4.171 4.340 0.010 0.000 0.208 150 L C 2.344 179.164 176.870 -0.083 0.000 1.085 150 L CA 0.430 55.169 54.840 -0.169 0.000 0.755 150 L CB -0.327 41.621 42.059 -0.186 0.000 0.904 150 L HN 0.186 nan 8.230 nan 0.000 0.435 151 L N -0.355 120.837 121.223 -0.051 0.000 2.056 151 L HA -0.206 4.140 4.340 0.010 0.000 0.207 151 L C 2.521 179.275 176.870 -0.193 0.000 1.078 151 L CA 1.696 56.486 54.840 -0.084 0.000 0.749 151 L CB -0.518 41.439 42.059 -0.171 0.000 0.901 151 L HN 0.212 nan 8.230 nan 0.000 0.433 152 Q N -0.746 118.803 119.800 -0.418 0.000 2.096 152 Q HA -0.170 4.176 4.340 0.010 0.000 0.204 152 Q C 1.900 177.834 176.000 -0.110 0.000 0.982 152 Q CA 1.946 57.521 55.803 -0.379 0.000 0.850 152 Q CB -0.166 28.227 28.738 -0.575 0.000 0.901 152 Q HN 0.557 nan 8.270 nan 0.000 0.422 153 S N 0.946 116.581 115.700 -0.108 0.000 2.607 153 S HA -0.031 4.445 4.470 0.010 0.000 0.224 153 S C 0.475 175.083 174.600 0.014 0.000 0.969 153 S CA 0.418 58.595 58.200 -0.038 0.000 0.927 153 S CB -0.091 63.075 63.200 -0.057 0.000 0.772 153 S HN 0.472 nan 8.310 nan 0.000 0.533 154 N N 0.029 118.753 118.700 0.041 0.000 2.741 154 N HA -0.188 4.558 4.740 0.010 0.000 0.250 154 N C 0.272 175.835 175.510 0.088 0.000 1.115 154 N CA 0.517 53.629 53.050 0.103 0.000 0.724 154 N CB -1.992 36.569 38.487 0.123 0.000 1.090 154 N HN 0.464 nan 8.380 nan 0.000 0.558 155 I N -0.191 120.408 120.570 0.048 0.000 2.716 155 I HA 0.060 4.236 4.170 0.010 0.000 0.259 155 I C 1.345 177.518 176.117 0.093 0.000 1.172 155 I CA 0.853 62.180 61.300 0.045 0.000 1.478 155 I CB -0.045 37.939 38.000 -0.026 0.000 1.104 155 I HN 0.396 nan 8.210 nan 0.000 0.439 156 I N -3.080 117.562 120.570 0.120 0.000 2.892 156 I HA 0.554 4.730 4.170 0.010 0.000 0.306 156 I C 0.069 176.327 176.117 0.234 0.000 1.078 156 I CA -0.780 60.633 61.300 0.189 0.000 1.032 156 I CB 2.025 40.154 38.000 0.216 0.000 1.229 156 I HN -0.134 nan 8.210 nan 0.000 0.435 157 S N 2.376 118.252 115.700 0.293 0.000 2.693 157 S HA 0.450 4.926 4.470 0.010 0.000 0.276 157 S C 0.513 175.373 174.600 0.434 0.000 1.192 157 S CA -0.436 57.992 58.200 0.379 0.000 0.994 157 S CB 1.055 64.472 63.200 0.363 0.000 1.012 157 S HN 0.632 nan 8.310 nan 0.000 0.550 158 F N 1.017 121.217 119.950 0.417 0.000 2.186 158 F HA 0.045 4.578 4.527 0.011 0.000 0.299 158 F C 2.420 178.472 175.800 0.419 0.000 1.090 158 F CA 1.584 59.855 58.000 0.452 0.000 1.307 158 F CB -0.569 38.749 39.000 0.530 0.000 1.019 158 F HN 0.611 nan 8.300 nan 0.000 0.489 159 E N -0.691 119.845 120.200 0.561 0.000 2.110 159 E HA -0.152 4.204 4.350 0.010 0.000 0.193 159 E C 2.228 178.934 176.600 0.177 0.000 0.988 159 E CA 1.809 58.382 56.400 0.287 0.000 0.804 159 E CB -0.714 29.128 29.700 0.237 0.000 0.745 159 E HN 0.187 nan 8.360 nan 0.000 0.458 160 T N 0.251 114.972 114.554 0.278 0.000 2.737 160 T HA -0.123 4.233 4.350 0.010 0.000 0.265 160 T C 1.460 176.337 174.700 0.295 0.000 1.038 160 T CA 0.963 63.257 62.100 0.324 0.000 1.144 160 T CB -0.420 68.729 68.868 0.468 0.000 0.866 160 T HN 0.126 nan 8.240 nan 0.000 0.434 161 F N 1.337 121.391 119.950 0.173 0.000 2.095 161 F HA -0.049 4.485 4.527 0.012 0.000 0.298 161 F C 1.958 177.789 175.800 0.053 0.000 1.104 161 F CA 1.175 59.244 58.000 0.115 0.000 1.232 161 F CB -0.289 38.751 39.000 0.066 0.000 0.987 161 F HN 0.108 nan 8.300 nan 0.000 0.475 162 I N -0.624 120.126 120.570 0.300 0.000 2.439 162 I HA -0.275 3.901 4.170 0.010 0.000 0.251 162 I C 2.229 178.323 176.117 -0.039 0.000 1.139 162 I CA 0.783 62.165 61.300 0.136 0.000 1.438 162 I CB -0.393 37.668 38.000 0.100 0.000 1.085 162 I HN 0.160 nan 8.210 nan 0.000 0.427 163 L N 0.072 121.233 121.223 -0.103 0.000 2.056 163 L HA -0.201 4.145 4.340 0.010 0.000 0.207 163 L C 2.486 179.263 176.870 -0.154 0.000 1.078 163 L CA 1.343 56.043 54.840 -0.233 0.000 0.749 163 L CB -0.357 41.249 42.059 -0.754 0.000 0.901 163 L HN 0.231 nan 8.230 nan 0.000 0.433 164 L N -0.434 120.690 121.223 -0.166 0.000 2.046 164 L HA -0.268 4.079 4.340 0.010 0.000 0.208 164 L C 2.193 178.535 176.870 -0.879 0.000 1.077 164 L CA 1.633 56.127 54.840 -0.577 0.000 0.747 164 L CB -0.583 41.246 42.059 -0.383 0.000 0.896 164 L HN 0.317 nan 8.230 nan 0.000 0.432 165 D N -0.270 119.837 120.400 -0.488 0.000 2.182 165 D HA -0.219 4.427 4.640 0.010 0.000 0.201 165 D C 2.253 178.372 176.300 -0.303 0.000 0.986 165 D CA 1.309 55.093 54.000 -0.360 0.000 0.847 165 D CB 0.113 40.837 40.800 -0.126 0.000 0.942 165 D HN 0.316 nan 8.370 nan 0.000 0.467 166 S N -0.635 114.927 115.700 -0.230 0.000 2.402 166 S HA -0.205 4.271 4.470 0.010 0.000 0.233 166 S C 1.656 176.250 174.600 -0.010 0.000 1.030 166 S CA 1.323 59.482 58.200 -0.069 0.000 1.003 166 S CB -0.878 62.341 63.200 0.032 0.000 0.813 166 S HN 0.583 nan 8.310 nan 0.000 0.477 167 F N -1.257 118.615 119.950 -0.130 0.000 2.767 167 F HA 0.565 5.096 4.527 0.006 0.000 0.323 167 F C 1.203 176.892 175.800 -0.185 0.000 1.091 167 F CA -0.730 57.188 58.000 -0.136 0.000 1.192 167 F CB 0.163 39.085 39.000 -0.129 0.000 1.056 167 F HN 0.054 nan 8.300 nan 0.000 0.571 168 L N 0.576 121.409 121.223 -0.649 0.000 2.664 168 L HA 0.222 4.569 4.340 0.010 0.000 0.233 168 L C 0.772 177.469 176.870 -0.289 0.000 1.113 168 L CA 0.116 54.649 54.840 -0.512 0.000 0.896 168 L CB -0.264 41.297 42.059 -0.831 0.000 1.163 168 L HN 0.416 nan 8.230 nan 0.000 0.497 169 N N 0.941 119.502 118.700 -0.232 0.000 2.727 169 N HA -0.231 4.515 4.740 0.010 0.000 0.249 169 N C 0.867 176.326 175.510 -0.084 0.000 1.048 169 N CA -0.033 52.947 53.050 -0.117 0.000 0.714 169 N CB -0.495 37.952 38.487 -0.067 0.000 0.959 169 N HN 0.362 nan 8.380 nan 0.000 0.544 170 I N 0.284 120.771 120.570 -0.138 0.000 2.202 170 I HA -0.253 3.923 4.170 0.010 0.000 0.242 170 I C 2.341 178.450 176.117 -0.013 0.000 1.091 170 I CA 1.164 62.401 61.300 -0.106 0.000 1.368 170 I CB -0.169 37.648 38.000 -0.305 0.000 1.058 170 I HN 0.287 nan 8.210 nan 0.000 0.410 171 I N 0.795 121.428 120.570 0.105 0.000 2.099 171 I HA -0.322 3.855 4.170 0.010 0.000 0.239 171 I C 2.130 178.393 176.117 0.245 0.000 1.066 171 I CA 1.565 63.046 61.300 0.302 0.000 1.324 171 I CB -0.561 37.610 38.000 0.284 0.000 1.037 171 I HN 0.222 nan 8.210 nan 0.000 0.401 172 D N 0.973 121.448 120.400 0.125 0.000 2.117 172 D HA -0.159 4.487 4.640 0.010 0.000 0.197 172 D C 2.180 178.511 176.300 0.052 0.000 0.987 172 D CA 1.170 55.219 54.000 0.081 0.000 0.829 172 D CB -0.237 40.584 40.800 0.035 0.000 0.961 172 D HN 0.311 nan 8.370 nan 0.000 0.460 173 K N -0.261 120.165 120.400 0.044 0.000 2.097 173 K HA -0.129 4.197 4.320 0.010 0.000 0.205 173 K C 2.038 178.584 176.600 -0.090 0.000 1.050 173 K CA 0.871 57.156 56.287 -0.003 0.000 0.938 173 K CB -0.203 32.314 32.500 0.027 0.000 0.718 173 K HN 0.271 nan 8.250 nan 0.000 0.442 174 H N 1.103 120.016 119.070 -0.263 0.000 2.326 174 H HA -0.081 4.481 4.556 0.009 0.000 0.301 174 H C 1.693 176.747 175.328 -0.457 0.000 1.081 174 H CA 1.419 57.105 56.048 -0.603 0.000 1.334 174 H CB -0.224 28.902 29.762 -1.061 0.000 1.385 174 H HN 0.155 nan 8.280 nan 0.000 0.504 175 D N 0.290 120.747 120.400 0.096 0.000 2.149 175 D HA -0.142 4.504 4.640 0.010 0.000 0.198 175 D C 1.946 178.234 176.300 -0.021 0.000 0.990 175 D CA 1.403 55.502 54.000 0.165 0.000 0.839 175 D CB -0.161 40.750 40.800 0.185 0.000 0.948 175 D HN 0.715 nan 8.370 nan 0.000 0.460 176 E N 0.137 120.288 120.200 -0.082 0.000 2.358 176 E HA -0.105 4.252 4.350 0.010 0.000 0.195 176 E C 1.301 177.794 176.600 -0.179 0.000 1.010 176 E CA 0.502 56.841 56.400 -0.101 0.000 0.856 176 E CB -0.261 29.394 29.700 -0.074 0.000 0.795 176 E HN 0.358 nan 8.360 nan 0.000 0.504 177 Q N 0.428 120.014 119.800 -0.356 0.000 2.282 177 Q HA 0.150 4.496 4.340 0.010 0.000 0.206 177 Q C 0.188 175.866 176.000 -0.537 0.000 0.878 177 Q CA 0.308 55.819 55.803 -0.488 0.000 0.944 177 Q CB 1.232 29.516 28.738 -0.757 0.000 1.100 177 Q HN 0.048 nan 8.270 nan 0.000 0.509 178 T N -0.980 113.326 114.554 -0.412 0.000 2.769 178 T HA 0.173 4.529 4.350 0.010 0.000 0.306 178 T C -1.367 173.319 174.700 -0.024 0.000 1.400 178 T CA -0.651 61.333 62.100 -0.194 0.000 1.007 178 T CB 1.485 70.228 68.868 -0.209 0.000 1.392 178 T HN -0.046 nan 8.240 nan 0.000 0.500 179 D N 1.240 121.669 120.400 0.049 0.000 2.527 179 D HA 0.117 4.763 4.640 0.010 0.000 0.224 179 D C 0.199 176.569 176.300 0.117 0.000 1.217 179 D CA -0.295 53.750 54.000 0.075 0.000 0.819 179 D CB 0.221 41.048 40.800 0.044 0.000 1.061 179 D HN 0.499 nan 8.370 nan 0.000 0.515 180 N N 1.971 120.767 118.700 0.160 0.000 2.217 180 N HA -0.125 4.621 4.740 0.010 0.000 0.268 180 N C 1.175 176.806 175.510 0.201 0.000 1.290 180 N CA 0.049 53.216 53.050 0.195 0.000 0.831 180 N CB 0.739 39.384 38.487 0.262 0.000 1.057 180 N HN 0.098 nan 8.380 nan 0.000 0.481 181 L N 4.399 125.714 121.223 0.152 0.000 2.046 181 L HA -0.147 4.200 4.340 0.010 0.000 0.208 181 L C 1.639 178.604 176.870 0.158 0.000 1.077 181 L CA 1.202 56.114 54.840 0.119 0.000 0.747 181 L CB -0.103 42.012 42.059 0.092 0.000 0.896 181 L HN 0.575 nan 8.230 nan 0.000 0.432 182 V N -0.471 119.587 119.914 0.239 0.000 2.343 182 V HA -0.323 3.803 4.120 0.010 0.000 0.247 182 V C 2.090 178.457 176.094 0.455 0.000 1.051 182 V CA 2.317 64.825 62.300 0.347 0.000 1.036 182 V CB -0.894 31.158 31.823 0.383 0.000 0.654 182 V HN 0.759 nan 8.190 nan 0.000 0.451 183 W N 1.549 122.971 121.300 0.205 0.000 2.379 183 W HA -0.238 4.429 4.660 0.011 0.000 0.307 183 W C 2.331 178.820 176.519 -0.049 0.000 1.200 183 W CA 1.875 59.161 57.345 -0.098 0.000 1.297 183 W CB -0.432 28.894 29.460 -0.223 0.000 1.140 183 W HN 0.453 nan 8.180 nan 0.000 0.507 184 N N 1.020 119.609 118.700 -0.185 0.000 2.061 184 N HA -0.283 4.463 4.740 0.010 0.000 0.193 184 N C 1.339 176.656 175.510 -0.322 0.000 1.030 184 N CA 2.845 55.717 53.050 -0.296 0.000 0.856 184 N CB -1.013 37.432 38.487 -0.070 0.000 1.023 184 N HN 0.334 nan 8.380 nan 0.000 0.424 185 N N -1.696 116.900 118.700 -0.172 0.000 2.094 185 N HA -0.202 4.544 4.740 0.010 0.000 0.191 185 N C 1.309 176.599 175.510 -0.366 0.000 1.023 185 N CA 1.382 54.299 53.050 -0.222 0.000 0.857 185 N CB -0.286 38.135 38.487 -0.109 0.000 1.013 185 N HN 0.320 nan 8.380 nan 0.000 0.426 186 Y N 0.753 120.836 120.300 -0.361 0.000 2.220 186 Y HA -0.081 4.475 4.550 0.010 0.000 0.291 186 Y C 2.895 178.433 175.900 -0.603 0.000 1.129 186 Y CA 0.907 58.783 58.100 -0.372 0.000 1.161 186 Y CB -0.298 38.057 38.460 -0.175 0.000 0.997 186 Y HN -0.003 nan 8.280 nan 0.000 0.522 187 S N 0.047 115.225 115.700 -0.870 0.000 2.383 187 S HA -0.194 4.282 4.470 0.010 0.000 0.229 187 S C 1.995 176.347 174.600 -0.413 0.000 1.030 187 S CA 1.416 59.088 58.200 -0.880 0.000 1.002 187 S CB -0.563 61.948 63.200 -1.148 0.000 0.829 187 S HN 0.411 nan 8.310 nan 0.000 0.467 188 I N 1.202 121.549 120.570 -0.371 0.000 2.179 188 I HA -0.198 3.979 4.170 0.010 0.000 0.242 188 I C 2.449 178.420 176.117 -0.244 0.000 1.088 188 I CA 1.168 62.301 61.300 -0.277 0.000 1.357 188 I CB -0.246 37.584 38.000 -0.284 0.000 1.051 188 I HN 0.219 nan 8.210 nan 0.000 0.409 189 K N 0.677 120.907 120.400 -0.283 0.000 2.057 189 K HA -0.080 4.246 4.320 0.010 0.000 0.206 189 K C 2.131 178.751 176.600 0.034 0.000 1.050 189 K CA 1.231 57.390 56.287 -0.212 0.000 0.935 189 K CB -0.554 31.721 32.500 -0.375 0.000 0.715 189 K HN 0.336 nan 8.250 nan 0.000 0.439 190 L N 1.332 122.609 121.223 0.090 0.000 2.017 190 L HA -0.195 4.151 4.340 0.010 0.000 0.208 190 L C 2.516 179.470 176.870 0.141 0.000 1.073 190 L CA 1.505 56.465 54.840 0.199 0.000 0.745 190 L CB -0.344 41.727 42.059 0.020 0.000 0.894 190 L HN 0.169 nan 8.230 nan 0.000 0.432 191 K N -0.263 120.149 120.400 0.020 0.000 2.097 191 K HA -0.109 4.217 4.320 0.010 0.000 0.205 191 K C 2.219 178.831 176.600 0.020 0.000 1.050 191 K CA 1.227 57.521 56.287 0.011 0.000 0.938 191 K CB -0.218 32.253 32.500 -0.048 0.000 0.718 191 K HN 0.286 nan 8.250 nan 0.000 0.442 192 A N 1.002 123.813 122.820 -0.015 0.000 1.877 192 A HA -0.205 4.121 4.320 0.010 0.000 0.216 192 A C 2.063 179.822 177.584 0.292 0.000 1.186 192 A CA 1.271 53.293 52.037 -0.025 0.000 0.620 192 A CB -0.746 18.173 19.000 -0.135 0.000 0.822 192 A HN 0.327 nan 8.150 nan 0.000 0.443 193 Y N 0.548 120.914 120.300 0.110 0.000 2.242 193 Y HA -0.133 4.423 4.550 0.011 0.000 0.291 193 Y C 2.431 178.421 175.900 0.150 0.000 1.137 193 Y CA 1.493 59.680 58.100 0.146 0.000 1.181 193 Y CB -0.616 37.930 38.460 0.143 0.000 0.989 193 Y HN 0.401 nan 8.280 nan 0.000 0.527 194 R N 0.555 121.156 120.500 0.168 0.000 2.120 194 R HA -0.161 4.186 4.340 0.010 0.000 0.234 194 R C 2.150 178.485 176.300 0.059 0.000 1.123 194 R CA 1.613 57.743 56.100 0.050 0.000 0.975 194 R CB -0.071 30.267 30.300 0.064 0.000 0.866 194 R HN 0.254 nan 8.270 nan 0.000 0.446 195 K N 0.385 120.856 120.400 0.118 0.000 2.148 195 K HA -0.105 4.221 4.320 0.010 0.000 0.204 195 K C 1.923 178.591 176.600 0.114 0.000 1.050 195 K CA 1.676 58.030 56.287 0.113 0.000 0.942 195 K CB -0.070 32.526 32.500 0.159 0.000 0.724 195 K HN 0.438 nan 8.250 nan 0.000 0.446 196 I N -1.623 119.041 120.570 0.157 0.000 3.728 196 I HA 0.107 4.283 4.170 0.010 0.000 0.307 196 I C 0.159 176.353 176.117 0.128 0.000 1.276 196 I CA -0.100 61.298 61.300 0.163 0.000 1.285 196 I CB 0.075 38.209 38.000 0.224 0.000 1.038 196 I HN -0.125 nan 8.210 nan 0.000 0.445 197 L N 2.428 123.668 121.223 0.027 0.000 2.276 197 L HA 0.310 4.656 4.340 0.010 0.000 0.286 197 L C -0.112 176.750 176.870 -0.013 0.000 1.061 197 L CA -0.071 54.741 54.840 -0.048 0.000 0.807 197 L CB 1.110 43.041 42.059 -0.213 0.000 1.177 197 L HN 0.234 nan 8.230 nan 0.000 0.429 198 N N 4.593 123.294 118.700 0.002 0.000 2.500 198 N HA 0.445 5.191 4.740 0.010 0.000 0.236 198 N C -1.041 174.462 175.510 -0.011 0.000 1.022 198 N CA -0.440 52.614 53.050 0.007 0.000 0.935 198 N CB 0.600 39.099 38.487 0.021 0.000 1.147 198 N HN 0.460 nan 8.380 nan 0.000 0.512 199 I N 1.597 122.157 120.570 -0.016 0.000 2.433 199 I HA 0.151 4.327 4.170 0.010 0.000 0.292 199 I C -0.413 175.703 176.117 -0.002 0.000 1.001 199 I CA -0.859 60.428 61.300 -0.022 0.000 1.119 199 I CB 1.771 39.748 38.000 -0.039 0.000 1.289 199 I HN 0.418 nan 8.210 nan 0.000 0.438 200 D N 4.341 124.742 120.400 0.002 0.000 2.441 200 D HA 0.151 4.797 4.640 0.010 0.000 0.221 200 D C 0.919 177.236 176.300 0.028 0.000 1.156 200 D CA 0.259 54.266 54.000 0.012 0.000 0.896 200 D CB 1.284 42.090 40.800 0.009 0.000 1.028 200 D HN 0.428 nan 8.370 nan 0.000 0.509 201 S N 2.873 118.600 115.700 0.044 0.000 2.365 201 S HA -0.261 4.216 4.470 0.010 0.000 0.225 201 S C 1.571 176.198 174.600 0.045 0.000 1.039 201 S CA 1.446 59.702 58.200 0.092 0.000 1.033 201 S CB 0.026 63.283 63.200 0.094 0.000 0.887 201 S HN 0.549 nan 8.310 nan 0.000 0.447 202 Q N 1.248 121.053 119.800 0.008 0.000 2.084 202 Q HA -0.056 4.290 4.340 0.010 0.000 0.202 202 Q C 1.901 177.874 176.000 -0.044 0.000 0.978 202 Q CA 1.750 57.534 55.803 -0.032 0.000 0.844 202 Q CB -0.219 28.510 28.738 -0.014 0.000 0.898 202 Q HN 0.454 nan 8.270 nan 0.000 0.426 203 K N -0.634 119.763 120.400 -0.006 0.000 2.057 203 K HA -0.056 4.270 4.320 0.010 0.000 0.207 203 K C 2.035 178.663 176.600 0.047 0.000 1.049 203 K CA 1.068 57.364 56.287 0.016 0.000 0.931 203 K CB -0.249 32.267 32.500 0.027 0.000 0.714 203 K HN 0.267 nan 8.250 nan 0.000 0.440 204 A N 1.876 124.735 122.820 0.065 0.000 1.902 204 A HA -0.210 4.116 4.320 0.010 0.000 0.217 204 A C 2.063 179.664 177.584 0.029 0.000 1.181 204 A CA 1.609 53.768 52.037 0.203 0.000 0.623 204 A CB -0.354 18.783 19.000 0.227 0.000 0.818 204 A HN 0.216 nan 8.150 nan 0.000 0.443 205 K N -0.380 119.746 120.400 -0.457 0.000 2.026 205 K HA -0.202 4.124 4.320 0.010 0.000 0.208 205 K C 1.758 178.167 176.600 -0.319 0.000 1.048 205 K CA 1.624 57.319 56.287 -0.987 0.000 0.929 205 K CB -0.213 31.814 32.500 -0.787 0.000 0.713 205 K HN 0.421 nan 8.250 nan 0.000 0.439 206 N N 0.543 119.160 118.700 -0.138 0.000 2.069 206 N HA -0.158 4.588 4.740 0.010 0.000 0.191 206 N C 1.813 177.329 175.510 0.009 0.000 1.031 206 N CA 1.354 54.378 53.050 -0.042 0.000 0.852 206 N CB -0.517 37.961 38.487 -0.015 0.000 1.018 206 N HN 0.011 nan 8.380 nan 0.000 0.423 207 V N 0.985 120.943 119.914 0.073 0.000 2.343 207 V HA -0.212 3.914 4.120 0.010 0.000 0.247 207 V C 2.007 178.126 176.094 0.042 0.000 1.051 207 V CA 1.344 63.706 62.300 0.103 0.000 1.036 207 V CB -0.695 31.282 31.823 0.256 0.000 0.654 207 V HN 0.168 nan 8.190 nan 0.000 0.451 208 F N 0.581 120.480 119.950 -0.085 0.000 2.069 208 F HA -0.206 4.326 4.527 0.009 0.000 0.298 208 F C 2.159 177.920 175.800 -0.064 0.000 1.113 208 F CA 1.844 59.787 58.000 -0.095 0.000 1.214 208 F CB -0.252 38.758 39.000 0.016 0.000 0.978 208 F HN 0.040 nan 8.300 nan 0.000 0.474 209 I N -0.053 120.532 120.570 0.024 0.000 2.179 209 I HA -0.269 3.907 4.170 0.010 0.000 0.242 209 I C 2.337 178.382 176.117 -0.120 0.000 1.088 209 I CA 1.693 62.963 61.300 -0.050 0.000 1.357 209 I CB -0.524 37.487 38.000 0.017 0.000 1.051 209 I HN 0.152 nan 8.210 nan 0.000 0.409 210 E N 0.669 120.818 120.200 -0.085 0.000 2.110 210 E HA -0.161 4.195 4.350 0.010 0.000 0.193 210 E C 2.110 178.627 176.600 -0.139 0.000 0.988 210 E CA 1.662 58.013 56.400 -0.082 0.000 0.804 210 E CB -0.147 29.530 29.700 -0.039 0.000 0.745 210 E HN 0.334 nan 8.360 nan 0.000 0.458 211 T N -0.477 113.964 114.554 -0.187 0.000 2.777 211 T HA -0.088 4.268 4.350 0.010 0.000 0.266 211 T C 1.897 176.376 174.700 -0.369 0.000 1.040 211 T CA 1.210 63.166 62.100 -0.240 0.000 1.141 211 T CB -0.260 68.460 68.868 -0.247 0.000 0.868 211 T HN -0.011 nan 8.240 nan 0.000 0.444 212 V N 1.648 121.278 119.914 -0.473 0.000 2.358 212 V HA -0.149 3.977 4.120 0.010 0.000 0.246 212 V C 2.512 178.285 176.094 -0.535 0.000 1.047 212 V CA 1.565 63.497 62.300 -0.615 0.000 1.035 212 V CB -0.517 30.961 31.823 -0.574 0.000 0.658 212 V HN 0.444 nan 8.190 nan 0.000 0.452 213 K N 0.852 121.067 120.400 -0.309 0.000 2.063 213 K HA -0.208 4.118 4.320 0.010 0.000 0.208 213 K C 2.307 178.805 176.600 -0.170 0.000 1.048 213 K CA 1.892 58.079 56.287 -0.166 0.000 0.928 213 K CB -0.239 32.234 32.500 -0.045 0.000 0.713 213 K HN 0.616 nan 8.250 nan 0.000 0.442 214 S N -0.528 115.055 115.700 -0.195 0.000 2.481 214 S HA -0.102 4.374 4.470 0.010 0.000 0.231 214 S C 2.044 176.510 174.600 -0.224 0.000 0.996 214 S CA 0.927 59.038 58.200 -0.149 0.000 0.942 214 S CB -0.462 62.668 63.200 -0.116 0.000 0.768 214 S HN 0.423 nan 8.310 nan 0.000 0.520 215 C N 1.177 120.207 119.300 -0.449 0.000 2.504 215 C HA 0.302 4.769 4.460 0.010 0.000 0.279 215 C C 2.687 177.314 174.990 -0.606 0.000 1.358 215 C CA 0.206 58.853 59.018 -0.619 0.000 1.747 215 C CB -0.713 26.219 27.740 -1.346 0.000 2.037 215 C HN 0.631 nan 8.230 nan 0.000 0.503 216 K N -0.919 119.068 120.400 -0.688 0.000 2.076 216 K HA 0.055 4.382 4.320 0.010 0.000 0.204 216 K C 0.041 176.219 176.600 -0.703 0.000 1.051 216 K CA 1.070 56.935 56.287 -0.704 0.000 0.949 216 K CB 0.039 31.983 32.500 -0.927 0.000 0.726 216 K HN 0.536 nan 8.250 nan 0.000 0.443 217 Y N 0.000 120.234 120.300 -0.109 0.000 2.660 217 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 217 Y CA 0.000 58.062 58.100 -0.063 0.000 1.940 217 Y CB 0.000 38.425 38.460 -0.058 0.000 1.050 217 Y HN 0.000 nan 8.280 nan 0.000 0.758