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 1iwn_1_A DATA FIRST_RESID 10 DATA SEQUENCE GKSPDSPQWR QHQQDVRNLN QYQTRGAFAY ISDQQKVYAR FFWQQTGQDR DATA SEQUENCE YRLLLTNPLG STELELNAQP GNVQLVDNKG QRYTADDAEE MIGKLTGMPI DATA SEQUENCE PLNSLRQWIL GLPGDATDYK LDDQYRLSEI TYSQNGKNWK VVYGGYDTKT DATA SEQUENCE QPAMPANMEL TDGGQRIKLK MDNWIVK 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.800 174.900 -0.166 0.000 0.946 10 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 11 K N 0.854 121.103 120.400 -0.251 0.000 2.319 11 K HA 0.421 4.741 4.320 -0.000 0.000 0.265 11 K C 0.416 176.924 176.600 -0.154 0.000 1.000 11 K CA -0.047 56.075 56.287 -0.275 0.000 0.943 11 K CB 1.321 33.458 32.500 -0.605 0.000 0.950 11 K HN 0.440 nan 8.250 nan 0.000 0.485 12 S N 1.747 117.420 115.700 -0.046 0.000 2.565 12 S HA 0.196 4.666 4.470 -0.000 0.000 0.274 12 S C -1.700 172.934 174.600 0.057 0.000 1.309 12 S CA -1.391 56.808 58.200 -0.002 0.000 1.043 12 S CB 0.697 63.919 63.200 0.037 0.000 0.939 12 S HN 0.222 nan 8.310 nan 0.000 0.504 13 P HA 0.006 nan 4.420 nan 0.000 0.223 13 P C -0.049 177.456 177.300 0.342 0.000 1.151 13 P CA 0.661 63.874 63.100 0.188 0.000 0.787 13 P CB 0.060 31.840 31.700 0.133 0.000 0.788 14 D N 0.460 120.976 120.400 0.193 0.000 2.713 14 D HA 0.103 4.742 4.640 -0.000 0.000 0.229 14 D C -0.511 175.889 176.300 0.166 0.000 1.136 14 D CA 0.047 54.145 54.000 0.163 0.000 1.010 14 D CB -0.689 40.169 40.800 0.098 0.000 1.084 14 D HN 0.062 nan 8.370 nan 0.000 0.495 15 S N 0.732 116.566 115.700 0.224 0.000 2.548 15 S HA 0.487 4.956 4.470 -0.000 0.000 0.276 15 S C -2.074 172.586 174.600 0.100 0.000 1.129 15 S CA -1.053 57.248 58.200 0.168 0.000 0.931 15 S CB 2.638 66.007 63.200 0.281 0.000 1.068 15 S HN -0.072 nan 8.310 nan 0.000 0.480 16 P HA -0.188 nan 4.420 nan 0.000 0.218 16 P C 1.264 178.516 177.300 -0.079 0.000 1.149 16 P CA 1.280 64.357 63.100 -0.038 0.000 0.817 16 P CB 0.044 31.711 31.700 -0.054 0.000 0.785 17 Q N -0.801 118.876 119.800 -0.205 0.000 2.119 17 Q HA -0.176 4.164 4.340 -0.000 0.000 0.201 17 Q C 2.362 178.378 176.000 0.026 0.000 0.972 17 Q CA 1.288 56.947 55.803 -0.241 0.000 0.847 17 Q CB -1.687 26.633 28.738 -0.696 0.000 0.903 17 Q HN 0.510 nan 8.270 nan 0.000 0.433 18 W N 2.422 123.681 121.300 -0.067 0.000 2.381 18 W HA -0.107 4.552 4.660 -0.000 0.000 0.301 18 W C 1.774 178.331 176.519 0.064 0.000 1.205 18 W CA 0.927 58.319 57.345 0.078 0.000 1.285 18 W CB 0.091 29.642 29.460 0.152 0.000 1.133 18 W HN 0.114 nan 8.180 nan 0.000 0.521 19 R N 0.067 120.490 120.500 -0.128 0.000 2.075 19 R HA -0.220 4.120 4.340 -0.000 0.000 0.232 19 R C 2.244 178.412 176.300 -0.221 0.000 1.126 19 R CA 1.833 57.764 56.100 -0.281 0.000 0.963 19 R CB -0.708 29.514 30.300 -0.130 0.000 0.858 19 R HN 0.132 nan 8.270 nan 0.000 0.435 20 Q N 0.143 119.875 119.800 -0.113 0.000 2.084 20 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 20 Q C 1.840 177.790 176.000 -0.084 0.000 0.978 20 Q CA 1.867 57.619 55.803 -0.086 0.000 0.844 20 Q CB -0.290 28.415 28.738 -0.054 0.000 0.898 20 Q HN 0.423 nan 8.270 nan 0.000 0.426 21 H N -0.308 118.683 119.070 -0.133 0.000 2.321 21 H HA -0.064 4.491 4.556 -0.000 0.000 0.300 21 H C 1.853 177.059 175.328 -0.203 0.000 1.087 21 H CA 2.257 58.238 56.048 -0.112 0.000 1.319 21 H CB 0.090 29.857 29.762 0.009 0.000 1.379 21 H HN 0.367 nan 8.280 nan 0.000 0.501 22 Q N -0.517 119.005 119.800 -0.463 0.000 2.050 22 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 22 Q C 2.423 178.221 176.000 -0.336 0.000 0.980 22 Q CA 1.669 57.157 55.803 -0.525 0.000 0.840 22 Q CB -0.096 28.231 28.738 -0.685 0.000 0.898 22 Q HN 0.430 nan 8.270 nan 0.000 0.424 23 Q N 1.205 120.846 119.800 -0.265 0.000 2.030 23 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 23 Q C 1.345 177.256 176.000 -0.148 0.000 0.986 23 Q CA 2.029 57.729 55.803 -0.172 0.000 0.843 23 Q CB -0.226 28.431 28.738 -0.135 0.000 0.904 23 Q HN 0.316 nan 8.270 nan 0.000 0.420 24 D N -0.928 119.373 120.400 -0.165 0.000 2.123 24 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 24 D C 1.916 178.136 176.300 -0.133 0.000 0.992 24 D CA 1.449 55.368 54.000 -0.135 0.000 0.833 24 D CB -0.276 40.448 40.800 -0.127 0.000 0.954 24 D HN 0.182 nan 8.370 nan 0.000 0.455 25 V N 0.982 120.766 119.914 -0.217 0.000 2.307 25 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 25 V C 2.409 178.525 176.094 0.037 0.000 1.045 25 V CA 1.520 63.752 62.300 -0.113 0.000 1.024 25 V CB -0.330 31.342 31.823 -0.252 0.000 0.651 25 V HN 0.155 nan 8.190 nan 0.000 0.449 26 R N 0.122 120.598 120.500 -0.040 0.000 2.189 26 R HA -0.080 4.260 4.340 -0.000 0.000 0.223 26 R C 1.910 178.222 176.300 0.021 0.000 1.092 26 R CA 1.338 57.447 56.100 0.015 0.000 0.989 26 R CB -0.450 29.822 30.300 -0.046 0.000 0.876 26 R HN 0.644 nan 8.270 nan 0.000 0.457 27 N N 0.392 119.077 118.700 -0.025 0.000 2.459 27 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 27 N C 0.059 175.532 175.510 -0.061 0.000 1.046 27 N CA -0.070 52.956 53.050 -0.040 0.000 0.904 27 N CB 0.130 38.584 38.487 -0.053 0.000 0.964 27 N HN 0.051 nan 8.380 nan 0.000 0.444 28 L N 0.766 121.943 121.223 -0.076 0.000 2.439 28 L HA 0.045 4.385 4.340 -0.000 0.000 0.269 28 L C 0.884 177.569 176.870 -0.307 0.000 1.179 28 L CA 0.274 54.977 54.840 -0.228 0.000 0.828 28 L CB 0.595 42.437 42.059 -0.361 0.000 1.106 28 L HN 0.136 nan 8.230 nan 0.000 0.467 29 N N -0.117 118.392 118.700 -0.319 0.000 2.294 29 N HA 0.089 4.828 4.740 -0.000 0.000 0.186 29 N C -0.556 174.772 175.510 -0.303 0.000 1.107 29 N CA -0.050 52.861 53.050 -0.232 0.000 0.884 29 N CB 0.641 39.052 38.487 -0.127 0.000 1.030 29 N HN 0.571 nan 8.380 nan 0.000 0.482 30 Q N 0.347 119.874 119.800 -0.455 0.000 2.315 30 Q HA 0.328 4.668 4.340 -0.000 0.000 0.273 30 Q C -1.742 173.995 176.000 -0.439 0.000 1.053 30 Q CA -0.491 55.111 55.803 -0.334 0.000 0.817 30 Q CB 2.254 30.904 28.738 -0.146 0.000 1.326 30 Q HN 0.136 nan 8.270 nan 0.000 0.423 31 Y N 0.278 120.610 120.300 0.053 0.000 2.499 31 Y HA 0.544 5.093 4.550 -0.000 0.000 0.347 31 Y C -0.255 175.685 175.900 0.066 0.000 0.987 31 Y CA -0.765 57.439 58.100 0.173 0.000 1.044 31 Y CB 2.419 41.064 38.460 0.308 0.000 1.245 31 Y HN 0.487 nan 8.280 nan 0.000 0.461 32 Q N 1.497 121.472 119.800 0.293 0.000 2.313 32 Q HA 0.573 4.913 4.340 -0.000 0.000 0.260 32 Q C -1.673 174.260 176.000 -0.112 0.000 0.972 32 Q CA -0.392 55.400 55.803 -0.019 0.000 0.886 32 Q CB 2.600 31.329 28.738 -0.015 0.000 1.373 32 Q HN 0.861 nan 8.270 nan 0.000 0.416 33 T N 1.893 116.215 114.554 -0.388 0.000 2.792 33 T HA 0.813 5.163 4.350 -0.000 0.000 0.303 33 T C -1.976 172.479 174.700 -0.407 0.000 1.310 33 T CA -0.564 61.166 62.100 -0.615 0.000 1.007 33 T CB 1.387 69.329 68.868 -1.543 0.000 1.335 33 T HN 0.758 nan 8.240 nan 0.000 0.504 34 R N 0.575 120.813 120.500 -0.437 0.000 2.710 34 R HA 0.849 5.189 4.340 -0.000 0.000 0.270 34 R C -0.305 175.582 176.300 -0.688 0.000 1.021 34 R CA -0.803 54.990 56.100 -0.511 0.000 0.889 34 R CB 1.332 31.570 30.300 -0.103 0.000 1.243 34 R HN 1.053 nan 8.270 nan 0.000 0.464 35 G N 0.034 108.244 108.800 -0.983 0.000 2.392 35 G HA2 0.497 4.457 3.960 -0.000 0.000 0.260 35 G HA3 0.497 4.457 3.960 -0.000 0.000 0.260 35 G C -1.816 172.950 174.900 -0.224 0.000 1.226 35 G CA -0.385 44.415 45.100 -0.500 0.000 0.913 35 G HN 0.780 nan 8.290 nan 0.000 0.483 36 A N -0.724 122.204 122.820 0.181 0.000 2.325 36 A HA 0.850 5.170 4.320 -0.000 0.000 0.333 36 A C -1.262 176.664 177.584 0.571 0.000 1.155 36 A CA -0.485 51.762 52.037 0.350 0.000 0.814 36 A CB 1.255 20.383 19.000 0.214 0.000 1.206 36 A HN 1.837 nan 8.150 nan 0.000 0.482 37 F N 1.564 121.723 119.950 0.348 0.000 2.551 37 F HA 0.745 5.272 4.527 -0.000 0.000 0.316 37 F C -0.240 175.620 175.800 0.101 0.000 1.089 37 F CA -0.544 57.551 58.000 0.158 0.000 0.915 37 F CB 1.876 40.916 39.000 0.067 0.000 1.186 37 F HN 0.812 nan 8.300 nan 0.000 0.456 38 A N 5.109 127.234 122.820 -1.158 0.000 2.408 38 A HA 0.563 4.883 4.320 -0.000 0.000 0.295 38 A C -2.539 174.384 177.584 -1.102 0.000 1.040 38 A CA -0.474 50.908 52.037 -1.092 0.000 0.707 38 A CB 0.575 19.217 19.000 -0.596 0.000 1.235 38 A HN 0.857 nan 8.150 nan 0.000 0.418 39 Y N 2.950 122.653 120.300 -0.995 0.000 2.328 39 Y HA 0.694 5.244 4.550 -0.000 0.000 0.333 39 Y C -1.187 174.527 175.900 -0.310 0.000 0.958 39 Y CA -0.942 56.889 58.100 -0.447 0.000 1.167 39 Y CB 1.056 39.464 38.460 -0.087 0.000 1.151 39 Y HN 0.516 nan 8.280 nan 0.000 0.470 40 I N 6.349 126.491 120.570 -0.713 0.000 2.411 40 I HA 0.435 4.605 4.170 -0.000 0.000 0.284 40 I C -0.238 175.556 176.117 -0.538 0.000 1.012 40 I CA -0.118 60.880 61.300 -0.504 0.000 1.119 40 I CB 1.437 39.235 38.000 -0.338 0.000 1.261 40 I HN 0.627 nan 8.210 nan 0.000 0.448 41 S N 2.153 117.624 115.700 -0.381 0.000 2.837 41 S HA 0.524 4.994 4.470 -0.000 0.000 0.314 41 S C 0.204 174.743 174.600 -0.102 0.000 1.098 41 S CA -0.634 57.428 58.200 -0.230 0.000 0.903 41 S CB 1.484 64.633 63.200 -0.084 0.000 1.310 41 S HN 0.444 nan 8.310 nan 0.000 0.581 42 D N 0.551 120.919 120.400 -0.052 0.000 2.271 42 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 42 D C 1.975 178.273 176.300 -0.004 0.000 0.967 42 D CA 1.173 55.154 54.000 -0.030 0.000 0.867 42 D CB -0.208 40.576 40.800 -0.026 0.000 0.960 42 D HN 0.766 nan 8.370 nan 0.000 0.509 43 Q N 0.306 120.118 119.800 0.020 0.000 2.302 43 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 43 Q C 0.274 176.304 176.000 0.050 0.000 0.936 43 Q CA 0.402 56.227 55.803 0.038 0.000 0.886 43 Q CB 0.045 28.814 28.738 0.053 0.000 0.986 43 Q HN 0.258 nan 8.270 nan 0.000 0.487 44 Q N -0.609 119.229 119.800 0.064 0.000 2.527 44 Q HA 0.447 4.787 4.340 -0.000 0.000 0.280 44 Q C -1.849 174.180 176.000 0.049 0.000 0.977 44 Q CA -1.088 54.760 55.803 0.074 0.000 0.837 44 Q CB 1.457 30.263 28.738 0.113 0.000 1.454 44 Q HN 0.010 nan 8.270 nan 0.000 0.387 45 K N 1.763 122.180 120.400 0.027 0.000 2.559 45 K HA 0.522 4.842 4.320 -0.000 0.000 0.249 45 K C -1.677 174.896 176.600 -0.045 0.000 0.958 45 K CA -0.481 55.770 56.287 -0.059 0.000 0.901 45 K CB 1.775 34.249 32.500 -0.044 0.000 1.124 45 K HN 0.525 nan 8.250 nan 0.000 0.437 46 V N 4.922 124.781 119.914 -0.093 0.000 2.513 46 V HA 0.462 4.582 4.120 -0.000 0.000 0.299 46 V C -0.957 175.003 176.094 -0.224 0.000 1.035 46 V CA -0.687 61.607 62.300 -0.010 0.000 0.889 46 V CB 1.090 33.016 31.823 0.172 0.000 0.988 46 V HN 0.614 nan 8.190 nan 0.000 0.440 47 Y N 1.887 122.239 120.300 0.086 0.000 2.499 47 Y HA 0.860 5.410 4.550 -0.000 0.000 0.347 47 Y C 0.246 176.269 175.900 0.205 0.000 0.987 47 Y CA -0.451 57.695 58.100 0.077 0.000 1.044 47 Y CB 2.409 40.896 38.460 0.045 0.000 1.245 47 Y HN 0.847 nan 8.280 nan 0.000 0.461 48 A N 2.205 125.300 122.820 0.457 0.000 2.567 48 A HA 0.709 5.029 4.320 -0.000 0.000 0.291 48 A C -1.640 176.183 177.584 0.398 0.000 1.048 48 A CA -1.113 51.163 52.037 0.398 0.000 0.661 48 A CB 1.520 20.766 19.000 0.411 0.000 1.288 48 A HN 0.697 nan 8.150 nan 0.000 0.424 49 R N -0.094 120.576 120.500 0.283 0.000 2.540 49 R HA 0.723 5.063 4.340 -0.000 0.000 0.287 49 R C -1.183 175.288 176.300 0.285 0.000 0.980 49 R CA -0.257 55.983 56.100 0.233 0.000 0.966 49 R CB 1.316 31.679 30.300 0.105 0.000 1.106 49 R HN 0.765 nan 8.270 nan 0.000 0.480 50 F N -0.062 119.968 119.950 0.134 0.000 2.588 50 F HA 0.638 5.165 4.527 -0.000 0.000 0.314 50 F C -1.511 174.409 175.800 0.200 0.000 1.069 50 F CA -1.489 56.588 58.000 0.127 0.000 0.931 50 F CB 1.314 40.345 39.000 0.052 0.000 1.260 50 F HN 0.318 nan 8.300 nan 0.000 0.465 51 F N 4.859 124.885 119.950 0.127 0.000 2.477 51 F HA 0.456 4.983 4.527 -0.000 0.000 0.335 51 F C -1.771 174.216 175.800 0.313 0.000 1.130 51 F CA -1.562 56.473 58.000 0.058 0.000 0.948 51 F CB 1.409 40.422 39.000 0.021 0.000 1.154 51 F HN 0.808 nan 8.300 nan 0.000 0.439 52 W N 8.943 129.950 121.300 -0.489 0.000 2.600 52 W HA 0.476 5.136 4.660 -0.000 0.000 0.325 52 W C -1.875 174.309 176.519 -0.559 0.000 1.034 52 W CA -0.621 56.522 57.345 -0.338 0.000 1.226 52 W CB 1.890 31.312 29.460 -0.064 0.000 1.379 52 W HN 0.452 nan 8.180 nan 0.000 0.466 53 Q N 4.944 124.120 119.800 -1.041 0.000 2.285 53 Q HA 0.217 4.557 4.340 -0.000 0.000 0.269 53 Q C -1.652 173.843 176.000 -0.841 0.000 1.030 53 Q CA -0.313 55.009 55.803 -0.802 0.000 0.788 53 Q CB 2.833 31.269 28.738 -0.503 0.000 1.266 53 Q HN 0.738 nan 8.270 nan 0.000 0.438 54 Q N 1.810 121.313 119.800 -0.495 0.000 2.323 54 Q HA 0.534 4.874 4.340 -0.000 0.000 0.271 54 Q C -1.460 174.560 176.000 0.034 0.000 1.048 54 Q CA -0.349 55.327 55.803 -0.212 0.000 0.792 54 Q CB 2.018 30.721 28.738 -0.057 0.000 1.280 54 Q HN 0.507 nan 8.270 nan 0.000 0.441 55 T N 2.646 117.209 114.554 0.016 0.000 2.791 55 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 55 T C 0.101 174.835 174.700 0.056 0.000 0.999 55 T CA 0.403 62.507 62.100 0.008 0.000 0.952 55 T CB 1.191 70.040 68.868 -0.033 0.000 0.938 55 T HN 0.999 nan 8.240 nan 0.000 0.444 56 G N 3.447 112.290 108.800 0.072 0.000 2.512 56 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 56 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 56 G C 0.265 175.273 174.900 0.181 0.000 1.199 56 G CA 0.252 45.408 45.100 0.094 0.000 0.941 56 G HN 0.648 nan 8.290 nan 0.000 0.569 57 Q N -0.132 119.748 119.800 0.132 0.000 2.214 57 Q HA 0.245 4.585 4.340 -0.000 0.000 0.229 57 Q C 0.616 176.707 176.000 0.152 0.000 0.835 57 Q CA 0.559 56.443 55.803 0.136 0.000 0.953 57 Q CB 0.889 29.680 28.738 0.088 0.000 1.131 57 Q HN 0.589 nan 8.270 nan 0.000 0.501 58 D N 0.150 120.634 120.400 0.141 0.000 2.502 58 D HA 0.116 4.756 4.640 -0.000 0.000 0.232 58 D C 0.036 176.382 176.300 0.077 0.000 1.137 58 D CA 0.101 54.188 54.000 0.145 0.000 0.827 58 D CB 0.956 41.796 40.800 0.066 0.000 1.141 58 D HN 0.025 nan 8.370 nan 0.000 0.517 59 R N 0.985 121.515 120.500 0.050 0.000 2.338 59 R HA 0.488 4.828 4.340 -0.000 0.000 0.317 59 R C -0.989 175.282 176.300 -0.048 0.000 0.968 59 R CA -0.594 55.448 56.100 -0.096 0.000 0.849 59 R CB 1.164 31.419 30.300 -0.074 0.000 1.128 59 R HN 0.000 nan 8.270 nan 0.000 0.448 60 Y N -1.110 119.093 120.300 -0.161 0.000 2.656 60 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 60 Y C -1.251 174.468 175.900 -0.302 0.000 1.179 60 Y CA -1.471 56.406 58.100 -0.373 0.000 1.050 60 Y CB 1.584 39.709 38.460 -0.558 0.000 1.308 60 Y HN 0.414 nan 8.280 nan 0.000 0.456 61 R N 2.273 122.636 120.500 -0.227 0.000 2.574 61 R HA 0.718 5.057 4.340 -0.000 0.000 0.288 61 R C -2.502 173.822 176.300 0.040 0.000 1.004 61 R CA -0.911 55.154 56.100 -0.059 0.000 0.895 61 R CB 2.038 32.306 30.300 -0.054 0.000 1.191 61 R HN 0.892 nan 8.270 nan 0.000 0.444 62 L N 5.495 126.869 121.223 0.251 0.000 2.349 62 L HA 0.538 4.877 4.340 -0.000 0.000 0.278 62 L C -1.798 175.225 176.870 0.255 0.000 0.996 62 L CA -0.525 54.532 54.840 0.362 0.000 0.825 62 L CB 1.729 44.032 42.059 0.408 0.000 1.243 62 L HN 0.678 nan 8.230 nan 0.000 0.412 63 L N 6.082 127.485 121.223 0.300 0.000 2.356 63 L HA 0.609 4.949 4.340 -0.000 0.000 0.277 63 L C -1.495 175.512 176.870 0.229 0.000 0.996 63 L CA -0.558 54.430 54.840 0.246 0.000 0.822 63 L CB 1.601 43.831 42.059 0.286 0.000 1.256 63 L HN 0.646 nan 8.230 nan 0.000 0.413 64 L N 3.812 125.124 121.223 0.149 0.000 2.346 64 L HA 0.657 4.997 4.340 -0.000 0.000 0.276 64 L C -0.184 176.753 176.870 0.112 0.000 1.006 64 L CA -0.496 54.425 54.840 0.136 0.000 0.817 64 L CB 2.256 44.354 42.059 0.065 0.000 1.272 64 L HN 0.575 nan 8.230 nan 0.000 0.421 65 T N -1.642 112.987 114.554 0.124 0.000 2.893 65 T HA 0.460 4.809 4.350 -0.000 0.000 0.293 65 T C -0.487 174.283 174.700 0.116 0.000 1.027 65 T CA -1.081 61.077 62.100 0.096 0.000 0.988 65 T CB 1.622 70.532 68.868 0.070 0.000 1.043 65 T HN 0.589 nan 8.240 nan 0.000 0.461 66 N N 1.825 120.585 118.700 0.100 0.000 2.399 66 N HA 0.321 5.060 4.740 -0.000 0.000 0.250 66 N C -2.098 173.470 175.510 0.097 0.000 1.272 66 N CA -1.925 51.193 53.050 0.114 0.000 0.928 66 N CB -0.314 38.231 38.487 0.095 0.000 1.158 66 N HN 0.235 nan 8.380 nan 0.000 0.463 67 P HA -0.114 nan 4.420 nan 0.000 0.222 67 P C 0.734 178.056 177.300 0.036 0.000 1.142 67 P CA 0.841 63.977 63.100 0.061 0.000 0.788 67 P CB 0.176 31.899 31.700 0.039 0.000 0.767 68 L N -2.774 118.473 121.223 0.040 0.000 2.558 68 L HA 0.197 4.537 4.340 -0.000 0.000 0.225 68 L C 1.751 178.636 176.870 0.024 0.000 1.128 68 L CA 1.636 56.492 54.840 0.027 0.000 0.868 68 L CB -1.323 40.753 42.059 0.028 0.000 1.006 68 L HN 0.194 nan 8.230 nan 0.000 0.454 69 G N -0.872 107.947 108.800 0.032 0.000 2.195 69 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.224 69 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.224 69 G C 0.471 175.386 174.900 0.026 0.000 0.990 69 G CA 0.273 45.388 45.100 0.024 0.000 0.639 69 G HN 0.337 nan 8.290 nan 0.000 0.514 70 S N 1.927 117.647 115.700 0.033 0.000 2.523 70 S HA 0.546 5.016 4.470 -0.000 0.000 0.275 70 S C 0.747 175.372 174.600 0.042 0.000 1.281 70 S CA 0.332 58.552 58.200 0.032 0.000 1.050 70 S CB 1.242 64.461 63.200 0.032 0.000 0.937 70 S HN 1.045 nan 8.310 nan 0.000 0.492 71 T N 1.287 115.864 114.554 0.037 0.000 2.916 71 T HA 0.195 4.545 4.350 -0.000 0.000 0.303 71 T C 0.670 175.400 174.700 0.051 0.000 1.025 71 T CA -0.343 61.785 62.100 0.047 0.000 1.142 71 T CB 0.647 69.538 68.868 0.039 0.000 0.947 71 T HN 0.674 nan 8.240 nan 0.000 0.544 72 E N 1.217 121.452 120.200 0.058 0.000 2.244 72 E HA 0.299 4.649 4.350 -0.000 0.000 0.196 72 E C 0.247 176.875 176.600 0.047 0.000 0.939 72 E CA 0.067 56.499 56.400 0.053 0.000 0.884 72 E CB 0.216 29.951 29.700 0.059 0.000 0.850 72 E HN 0.697 nan 8.360 nan 0.000 0.481 73 L N -2.118 119.135 121.223 0.050 0.000 2.869 73 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 73 L C -1.658 175.250 176.870 0.063 0.000 1.011 73 L CA -0.896 53.973 54.840 0.049 0.000 0.913 73 L CB 1.816 43.891 42.059 0.026 0.000 1.490 73 L HN -0.159 nan 8.230 nan 0.000 0.410 74 E N 0.966 121.207 120.200 0.069 0.000 2.278 74 E HA 0.643 4.993 4.350 -0.000 0.000 0.272 74 E C -2.138 174.511 176.600 0.083 0.000 0.890 74 E CA -0.769 55.683 56.400 0.087 0.000 0.770 74 E CB 2.342 32.092 29.700 0.083 0.000 1.212 74 E HN 0.826 nan 8.360 nan 0.000 0.415 75 L N 4.132 125.418 121.223 0.105 0.000 2.313 75 L HA 0.565 4.904 4.340 -0.000 0.000 0.283 75 L C -1.444 175.485 176.870 0.097 0.000 1.013 75 L CA -0.193 54.711 54.840 0.106 0.000 0.816 75 L CB 1.444 43.590 42.059 0.145 0.000 1.236 75 L HN 0.543 nan 8.230 nan 0.000 0.419 76 N N 3.270 121.985 118.700 0.025 0.000 2.284 76 N HA 0.880 5.620 4.740 -0.000 0.000 0.300 76 N C -1.560 173.853 175.510 -0.161 0.000 1.047 76 N CA -0.327 52.689 53.050 -0.057 0.000 0.821 76 N CB 2.040 40.502 38.487 -0.040 0.000 1.337 76 N HN 0.785 nan 8.380 nan 0.000 0.482 77 A N 1.823 124.417 122.820 -0.376 0.000 2.455 77 A HA 0.747 5.067 4.320 -0.000 0.000 0.300 77 A C -1.357 175.948 177.584 -0.464 0.000 1.040 77 A CA -0.511 51.226 52.037 -0.501 0.000 0.697 77 A CB 1.549 20.021 19.000 -0.880 0.000 1.265 77 A HN 0.559 nan 8.150 nan 0.000 0.407 78 Q N 1.283 120.922 119.800 -0.267 0.000 2.416 78 Q HA 0.571 4.911 4.340 -0.000 0.000 0.281 78 Q C -2.821 173.112 176.000 -0.111 0.000 1.067 78 Q CA -1.683 54.017 55.803 -0.171 0.000 0.809 78 Q CB 2.566 31.236 28.738 -0.113 0.000 1.418 78 Q HN 0.572 nan 8.270 nan 0.000 0.411 79 P HA -0.003 nan 4.420 nan 0.000 0.261 79 P C 0.393 177.675 177.300 -0.031 0.000 1.183 79 P CA 1.522 64.601 63.100 -0.034 0.000 0.761 79 P CB 0.698 32.388 31.700 -0.016 0.000 0.785 80 G N 3.512 112.299 108.800 -0.022 0.000 3.079 80 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.214 80 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.214 80 G C 0.279 175.166 174.900 -0.022 0.000 1.335 80 G CA 0.235 45.325 45.100 -0.017 0.000 0.822 80 G HN 0.740 nan 8.290 nan 0.000 0.545 81 N N 0.450 119.128 118.700 -0.035 0.000 2.419 81 N HA 0.530 5.269 4.740 -0.000 0.000 0.264 81 N C -0.711 174.767 175.510 -0.054 0.000 1.031 81 N CA -0.012 53.016 53.050 -0.037 0.000 0.951 81 N CB 1.558 40.023 38.487 -0.038 0.000 1.101 81 N HN 0.477 nan 8.380 nan 0.000 0.488 82 V N 3.714 123.609 119.914 -0.032 0.000 2.482 82 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 82 V C -0.543 175.550 176.094 -0.002 0.000 1.026 82 V CA -0.705 61.575 62.300 -0.032 0.000 0.856 82 V CB 1.291 33.109 31.823 -0.008 0.000 1.001 82 V HN 0.668 nan 8.190 nan 0.000 0.424 83 Q N 4.114 123.911 119.800 -0.005 0.000 2.348 83 Q HA 0.814 5.154 4.340 -0.000 0.000 0.271 83 Q C -1.191 174.838 176.000 0.048 0.000 1.067 83 Q CA -0.746 55.072 55.803 0.025 0.000 0.839 83 Q CB 3.414 32.158 28.738 0.010 0.000 1.354 83 Q HN 0.649 nan 8.270 nan 0.000 0.447 84 L N 1.187 122.460 121.223 0.084 0.000 2.464 84 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 84 L C -1.749 175.204 176.870 0.139 0.000 0.965 84 L CA -0.920 53.977 54.840 0.095 0.000 0.833 84 L CB 2.075 44.180 42.059 0.077 0.000 1.296 84 L HN 0.446 nan 8.230 nan 0.000 0.405 85 V N 3.179 123.158 119.914 0.109 0.000 2.448 85 V HA 0.376 4.495 4.120 -0.000 0.000 0.295 85 V C -0.486 175.673 176.094 0.108 0.000 1.025 85 V CA -0.650 61.721 62.300 0.118 0.000 0.859 85 V CB 1.662 33.529 31.823 0.073 0.000 0.988 85 V HN 0.885 nan 8.190 nan 0.000 0.431 86 D N 3.079 123.562 120.400 0.139 0.000 2.507 86 D HA 0.184 4.823 4.640 -0.000 0.000 0.280 86 D C 0.834 177.178 176.300 0.075 0.000 1.219 86 D CA -0.552 53.503 54.000 0.092 0.000 1.085 86 D CB 0.376 41.232 40.800 0.093 0.000 1.134 86 D HN 0.239 nan 8.370 nan 0.000 0.583 87 N N -0.892 117.843 118.700 0.059 0.000 2.104 87 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 87 N C 0.943 176.485 175.510 0.052 0.000 1.024 87 N CA 1.240 54.321 53.050 0.050 0.000 0.853 87 N CB -0.203 38.310 38.487 0.043 0.000 1.008 87 N HN 0.293 nan 8.380 nan 0.000 0.424 88 K N -0.363 120.075 120.400 0.063 0.000 2.525 88 K HA 0.213 4.533 4.320 -0.000 0.000 0.192 88 K C 0.944 177.575 176.600 0.051 0.000 1.029 88 K CA 0.459 56.781 56.287 0.057 0.000 1.029 88 K CB -0.281 32.259 32.500 0.067 0.000 0.814 88 K HN 0.264 nan 8.250 nan 0.000 0.503 89 G N 0.349 109.184 108.800 0.057 0.000 2.155 89 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.257 89 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.257 89 G C -0.116 174.806 174.900 0.036 0.000 0.983 89 G CA 0.006 45.132 45.100 0.043 0.000 0.676 89 G HN 0.356 nan 8.290 nan 0.000 0.528 90 Q N -0.040 119.796 119.800 0.060 0.000 2.286 90 Q HA 0.357 4.697 4.340 -0.000 0.000 0.257 90 Q C 0.573 176.569 176.000 -0.008 0.000 0.941 90 Q CA -0.474 55.324 55.803 -0.009 0.000 0.912 90 Q CB 0.658 29.392 28.738 -0.007 0.000 1.192 90 Q HN 0.511 nan 8.270 nan 0.000 0.410 91 R N 3.270 123.697 120.500 -0.122 0.000 2.254 91 R HA 0.265 4.605 4.340 -0.000 0.000 0.318 91 R C -1.459 174.714 176.300 -0.211 0.000 1.031 91 R CA -0.140 55.920 56.100 -0.067 0.000 0.905 91 R CB 0.478 30.751 30.300 -0.045 0.000 1.050 91 R HN 0.446 nan 8.270 nan 0.000 0.456 92 Y N 1.590 121.890 120.300 0.001 0.000 2.429 92 Y HA 0.373 4.923 4.550 -0.000 0.000 0.342 92 Y C 0.221 176.120 175.900 -0.002 0.000 1.004 92 Y CA -0.553 57.547 58.100 0.000 0.000 1.075 92 Y CB 2.646 41.106 38.460 0.002 0.000 1.214 92 Y HN 0.500 nan 8.280 nan 0.000 0.455 93 T N 2.102 116.733 114.554 0.128 0.000 2.885 93 T HA 0.909 5.259 4.350 -0.000 0.000 0.285 93 T C -0.788 173.954 174.700 0.070 0.000 1.019 93 T CA -0.536 61.606 62.100 0.071 0.000 1.010 93 T CB 1.527 70.412 68.868 0.027 0.000 1.022 93 T HN 0.813 nan 8.240 nan 0.000 0.466 94 A N 1.255 124.102 122.820 0.045 0.000 2.557 94 A HA 0.665 4.985 4.320 -0.000 0.000 0.292 94 A C -0.608 176.989 177.584 0.021 0.000 1.139 94 A CA -0.681 51.377 52.037 0.036 0.000 0.665 94 A CB 0.758 19.782 19.000 0.039 0.000 1.285 94 A HN 0.800 nan 8.150 nan 0.000 0.433 95 D N -1.009 119.402 120.400 0.019 0.000 2.407 95 D HA 0.299 4.939 4.640 -0.000 0.000 0.208 95 D C -0.181 176.130 176.300 0.019 0.000 1.083 95 D CA 0.566 54.574 54.000 0.014 0.000 0.844 95 D CB 0.505 41.312 40.800 0.013 0.000 0.967 95 D HN 0.378 nan 8.370 nan 0.000 0.506 96 D N -0.585 119.830 120.400 0.025 0.000 2.620 96 D HA 0.552 5.192 4.640 -0.000 0.000 0.252 96 D C 0.790 177.115 176.300 0.042 0.000 1.207 96 D CA -0.591 53.429 54.000 0.033 0.000 0.884 96 D CB 1.712 42.529 40.800 0.028 0.000 1.262 96 D HN -0.024 nan 8.370 nan 0.000 0.552 97 A N 3.550 126.413 122.820 0.071 0.000 1.877 97 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 97 A C 1.853 179.471 177.584 0.057 0.000 1.186 97 A CA 1.553 53.649 52.037 0.098 0.000 0.620 97 A CB -0.491 18.648 19.000 0.232 0.000 0.822 97 A HN 0.735 nan 8.150 nan 0.000 0.443 98 E N -0.186 120.037 120.200 0.038 0.000 2.017 98 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 98 E C 1.979 178.577 176.600 -0.002 0.000 0.997 98 E CA 1.471 57.870 56.400 -0.002 0.000 0.804 98 E CB -0.184 29.509 29.700 -0.011 0.000 0.757 98 E HN 0.715 nan 8.360 nan 0.000 0.448 99 E N 0.271 120.476 120.200 0.008 0.000 2.070 99 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 99 E C 2.144 178.739 176.600 -0.007 0.000 1.004 99 E CA 1.637 58.039 56.400 0.004 0.000 0.805 99 E CB -0.241 29.466 29.700 0.011 0.000 0.744 99 E HN 0.372 nan 8.360 nan 0.000 0.451 100 M N 0.708 120.306 119.600 -0.002 0.000 2.080 100 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 100 M C 2.051 178.328 176.300 -0.037 0.000 1.068 100 M CA 1.505 56.797 55.300 -0.015 0.000 1.109 100 M CB 0.008 32.611 32.600 0.006 0.000 1.342 100 M HN 0.071 nan 8.290 nan 0.000 0.405 101 I N 0.491 121.042 120.570 -0.033 0.000 2.163 101 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 101 I C 2.633 178.704 176.117 -0.077 0.000 1.085 101 I CA 1.860 63.123 61.300 -0.061 0.000 1.347 101 I CB -2.155 35.802 38.000 -0.072 0.000 1.044 101 I HN 0.469 nan 8.210 nan 0.000 0.408 102 G N 0.473 109.238 108.800 -0.059 0.000 2.446 102 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 102 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 102 G C 1.860 176.726 174.900 -0.057 0.000 1.168 102 G CA 0.932 45.999 45.100 -0.055 0.000 0.771 102 G HN 0.343 nan 8.290 nan 0.000 0.551 103 K N -0.485 119.885 120.400 -0.051 0.000 2.062 103 K HA 0.109 4.429 4.320 -0.000 0.000 0.205 103 K C 2.174 178.722 176.600 -0.086 0.000 1.051 103 K CA 0.513 56.766 56.287 -0.057 0.000 0.941 103 K CB -0.126 32.346 32.500 -0.047 0.000 0.719 103 K HN 0.163 nan 8.250 nan 0.000 0.440 104 L N 0.784 121.941 121.223 -0.110 0.000 2.492 104 L HA -0.010 4.330 4.340 -0.000 0.000 0.223 104 L C 2.008 178.804 176.870 -0.123 0.000 1.132 104 L CA 1.553 56.300 54.840 -0.155 0.000 0.850 104 L CB -0.413 41.524 42.059 -0.204 0.000 0.966 104 L HN 0.449 nan 8.230 nan 0.000 0.454 105 T N -5.779 108.714 114.554 -0.102 0.000 2.959 105 T HA 0.252 4.602 4.350 -0.000 0.000 0.254 105 T C 1.364 176.009 174.700 -0.091 0.000 1.003 105 T CA 0.628 62.672 62.100 -0.094 0.000 0.950 105 T CB 0.837 69.638 68.868 -0.111 0.000 1.090 105 T HN 0.269 nan 8.240 nan 0.000 0.503 106 G N 1.626 110.374 108.800 -0.087 0.000 2.143 106 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 106 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 106 G C -0.152 174.681 174.900 -0.111 0.000 0.991 106 G CA 0.415 45.471 45.100 -0.072 0.000 0.689 106 G HN 0.608 nan 8.290 nan 0.000 0.522 107 M N 1.040 120.531 119.600 -0.180 0.000 2.253 107 M HA 0.382 4.862 4.480 -0.000 0.000 0.314 107 M C -2.258 173.938 176.300 -0.173 0.000 1.019 107 M CA -2.055 53.048 55.300 -0.328 0.000 0.932 107 M CB 2.886 35.094 32.600 -0.653 0.000 1.606 107 M HN -0.072 nan 8.290 nan 0.000 0.430 108 P HA 0.137 nan 4.420 nan 0.000 0.225 108 P C -0.801 176.597 177.300 0.162 0.000 1.813 108 P CA -0.099 63.053 63.100 0.086 0.000 1.013 108 P CB -0.615 31.182 31.700 0.163 0.000 1.961 109 I N 4.439 125.016 120.570 0.012 0.000 2.452 109 I HA 0.083 4.253 4.170 -0.000 0.000 0.287 109 I C -1.467 174.595 176.117 -0.092 0.000 1.079 109 I CA -2.667 58.608 61.300 -0.042 0.000 1.387 109 I CB 0.476 38.387 38.000 -0.149 0.000 1.404 109 I HN 0.089 nan 8.210 nan 0.000 0.522 110 P HA 0.041 nan 4.420 nan 0.000 0.230 110 P C 0.957 178.036 177.300 -0.369 0.000 1.791 110 P CA -0.279 62.659 63.100 -0.269 0.000 1.020 110 P CB 0.578 31.949 31.700 -0.548 0.000 1.977 111 L N 2.836 123.891 121.223 -0.279 0.000 2.012 111 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 111 L C 1.929 178.576 176.870 -0.372 0.000 1.073 111 L CA 2.055 56.697 54.840 -0.329 0.000 0.748 111 L CB -0.928 41.002 42.059 -0.216 0.000 0.891 111 L HN 0.077 nan 8.230 nan 0.000 0.431 112 N N -0.748 117.781 118.700 -0.284 0.000 2.043 112 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 112 N C 1.903 177.135 175.510 -0.464 0.000 1.037 112 N CA 1.779 54.661 53.050 -0.280 0.000 0.851 112 N CB -0.729 37.657 38.487 -0.168 0.000 1.027 112 N HN 0.329 nan 8.380 nan 0.000 0.422 113 S N 0.995 116.305 115.700 -0.650 0.000 2.368 113 S HA -0.052 4.418 4.470 -0.000 0.000 0.225 113 S C 1.883 175.641 174.600 -1.404 0.000 1.030 113 S CA 0.478 57.924 58.200 -1.257 0.000 0.999 113 S CB -0.275 61.877 63.200 -1.746 0.000 0.844 113 S HN 0.129 nan 8.310 nan 0.000 0.459 114 L N 2.082 122.769 121.223 -0.892 0.000 2.131 114 L HA 0.023 4.363 4.340 -0.000 0.000 0.210 114 L C 2.232 178.824 176.870 -0.464 0.000 1.092 114 L CA 1.514 56.035 54.840 -0.533 0.000 0.759 114 L CB -0.765 41.001 42.059 -0.489 0.000 0.903 114 L HN 0.212 nan 8.230 nan 0.000 0.435 115 R N -1.378 118.826 120.500 -0.494 0.000 2.193 115 R HA -0.145 4.195 4.340 -0.000 0.000 0.229 115 R C 1.933 178.101 176.300 -0.220 0.000 1.110 115 R CA 0.818 56.715 56.100 -0.339 0.000 0.988 115 R CB -0.027 30.107 30.300 -0.277 0.000 0.871 115 R HN 0.517 nan 8.270 nan 0.000 0.458 116 Q N -1.025 118.601 119.800 -0.291 0.000 2.287 116 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 116 Q C 1.960 177.984 176.000 0.040 0.000 0.946 116 Q CA 0.736 56.440 55.803 -0.165 0.000 0.868 116 Q CB -0.006 28.595 28.738 -0.228 0.000 0.967 116 Q HN 0.354 nan 8.270 nan 0.000 0.516 117 W N 1.204 122.461 121.300 -0.073 0.000 2.363 117 W HA -0.062 4.598 4.660 -0.000 0.000 0.296 117 W C 2.063 178.637 176.519 0.092 0.000 1.212 117 W CA 0.084 57.449 57.345 0.033 0.000 1.260 117 W CB -1.098 28.340 29.460 -0.037 0.000 1.131 117 W HN 0.133 nan 8.180 nan 0.000 0.530 118 I N 0.296 120.983 120.570 0.194 0.000 2.567 118 I HA -0.236 3.934 4.170 -0.000 0.000 0.257 118 I C 1.685 177.964 176.117 0.270 0.000 1.184 118 I CA 1.120 62.534 61.300 0.189 0.000 1.451 118 I CB -0.041 37.952 38.000 -0.013 0.000 1.089 118 I HN -0.170 nan 8.210 nan 0.000 0.441 119 L N 0.244 121.543 121.223 0.127 0.000 2.592 119 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 119 L C 1.441 178.318 176.870 0.012 0.000 1.127 119 L CA 0.632 55.448 54.840 -0.039 0.000 0.884 119 L CB -0.360 41.580 42.059 -0.198 0.000 1.065 119 L HN 0.452 nan 8.230 nan 0.000 0.457 120 G N 0.838 109.726 108.800 0.147 0.000 2.137 120 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 120 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 120 G C -0.054 174.950 174.900 0.173 0.000 1.002 120 G CA -0.171 45.019 45.100 0.150 0.000 0.702 120 G HN 0.224 nan 8.290 nan 0.000 0.515 121 L N 0.103 121.423 121.223 0.162 0.000 2.334 121 L HA 0.503 4.843 4.340 -0.000 0.000 0.273 121 L C -0.952 176.061 176.870 0.239 0.000 1.013 121 L CA -2.380 52.539 54.840 0.132 0.000 0.816 121 L CB 2.122 44.193 42.059 0.021 0.000 1.278 121 L HN -0.109 nan 8.230 nan 0.000 0.431 122 P HA 0.028 nan 4.420 nan 0.000 0.245 122 P C 0.853 178.323 177.300 0.285 0.000 1.206 122 P CA 0.902 64.099 63.100 0.162 0.000 0.781 122 P CB 0.716 32.297 31.700 -0.199 0.000 0.994 123 G N 2.158 111.029 108.800 0.118 0.000 2.583 123 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.292 123 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.292 123 G C 0.348 175.229 174.900 -0.032 0.000 1.203 123 G CA 0.619 45.691 45.100 -0.047 0.000 0.987 123 G HN 0.254 nan 8.290 nan 0.000 0.554 124 D N 2.055 122.370 120.400 -0.143 0.000 2.339 124 D HA 0.420 5.060 4.640 -0.000 0.000 0.217 124 D C 1.312 177.613 176.300 0.001 0.000 1.050 124 D CA 0.831 54.799 54.000 -0.053 0.000 0.856 124 D CB 0.028 40.817 40.800 -0.018 0.000 0.922 124 D HN 0.805 nan 8.370 nan 0.000 0.518 125 A N 0.925 123.719 122.820 -0.043 0.000 2.440 125 A HA 0.319 4.639 4.320 -0.000 0.000 0.251 125 A C 1.480 179.289 177.584 0.375 0.000 1.089 125 A CA -0.082 52.073 52.037 0.196 0.000 0.779 125 A CB 0.507 19.652 19.000 0.242 0.000 1.022 125 A HN 0.161 nan 8.150 nan 0.000 0.492 126 T N -0.886 113.877 114.554 0.348 0.000 3.046 126 T HA 0.071 4.421 4.350 -0.000 0.000 0.242 126 T C 0.461 175.212 174.700 0.085 0.000 1.018 126 T CA 0.735 62.978 62.100 0.239 0.000 1.131 126 T CB -0.283 68.677 68.868 0.153 0.000 0.904 126 T HN 0.538 nan 8.240 nan 0.000 0.459 127 D N 2.131 122.616 120.400 0.142 0.000 2.383 127 D HA 0.313 4.953 4.640 -0.000 0.000 0.245 127 D C -0.876 175.498 176.300 0.124 0.000 1.263 127 D CA -0.415 53.614 54.000 0.049 0.000 0.936 127 D CB -0.426 40.424 40.800 0.084 0.000 1.053 127 D HN 0.620 nan 8.370 nan 0.000 0.507 128 Y N 0.209 120.522 120.300 0.021 0.000 2.689 128 Y HA 0.563 5.113 4.550 -0.000 0.000 0.333 128 Y C -1.232 174.620 175.900 -0.079 0.000 1.208 128 Y CA -1.266 56.820 58.100 -0.023 0.000 1.055 128 Y CB 0.982 39.436 38.460 -0.010 0.000 1.304 128 Y HN -0.059 nan 8.280 nan 0.000 0.455 129 K N 1.739 122.242 120.400 0.172 0.000 2.444 129 K HA 0.767 5.086 4.320 -0.000 0.000 0.252 129 K C -1.626 174.927 176.600 -0.079 0.000 0.993 129 K CA -0.973 55.315 56.287 0.003 0.000 0.847 129 K CB 3.095 35.569 32.500 -0.042 0.000 1.340 129 K HN 0.692 nan 8.250 nan 0.000 0.446 130 L N 0.960 122.061 121.223 -0.203 0.000 2.341 130 L HA 0.373 4.713 4.340 -0.000 0.000 0.267 130 L C -0.174 176.539 176.870 -0.262 0.000 1.009 130 L CA -0.963 53.678 54.840 -0.331 0.000 0.819 130 L CB 1.741 43.511 42.059 -0.482 0.000 1.323 130 L HN 0.767 nan 8.230 nan 0.000 0.425 131 D N -1.544 118.695 120.400 -0.267 0.000 2.511 131 D HA 0.085 4.724 4.640 -0.000 0.000 0.276 131 D C 0.211 176.321 176.300 -0.317 0.000 1.220 131 D CA -0.475 53.391 54.000 -0.223 0.000 1.077 131 D CB 0.547 41.253 40.800 -0.156 0.000 1.126 131 D HN 0.362 nan 8.370 nan 0.000 0.583 132 D N -1.388 118.854 120.400 -0.263 0.000 2.348 132 D HA -0.071 4.569 4.640 -0.000 0.000 0.216 132 D C 1.012 177.129 176.300 -0.305 0.000 0.970 132 D CA 0.735 54.544 54.000 -0.317 0.000 0.889 132 D CB 0.070 40.761 40.800 -0.181 0.000 0.912 132 D HN 0.278 nan 8.370 nan 0.000 0.524 133 Q N -0.893 118.774 119.800 -0.222 0.000 2.319 133 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 133 Q C -0.432 175.579 176.000 0.019 0.000 0.896 133 Q CA -0.273 55.476 55.803 -0.090 0.000 0.942 133 Q CB -0.240 28.399 28.738 -0.164 0.000 1.083 133 Q HN 0.237 nan 8.270 nan 0.000 0.510 134 Y N -0.675 119.515 120.300 -0.183 0.000 3.477 134 Y HA -0.330 4.220 4.550 -0.000 0.000 0.216 134 Y C -0.240 175.519 175.900 -0.234 0.000 1.296 134 Y CA 0.316 58.324 58.100 -0.155 0.000 1.535 134 Y CB -1.664 36.794 38.460 -0.003 0.000 1.482 134 Y HN 0.057 nan 8.280 nan 0.000 0.597 135 R N -0.147 120.150 120.500 -0.338 0.000 2.807 135 R HA 0.608 4.947 4.340 -0.000 0.000 0.276 135 R C -0.271 175.724 176.300 -0.508 0.000 0.979 135 R CA -1.405 54.392 56.100 -0.505 0.000 0.928 135 R CB 1.731 31.441 30.300 -0.982 0.000 1.191 135 R HN 0.088 nan 8.270 nan 0.000 0.471 136 L N 1.920 122.852 121.223 -0.486 0.000 2.578 136 L HA -0.121 4.218 4.340 -0.000 0.000 0.279 136 L C 1.242 177.931 176.870 -0.302 0.000 1.227 136 L CA 0.767 55.321 54.840 -0.477 0.000 0.900 136 L CB 0.709 42.452 42.059 -0.528 0.000 1.144 136 L HN 0.907 nan 8.230 nan 0.000 0.496 137 S N 1.361 117.013 115.700 -0.080 0.000 2.619 137 S HA 0.178 4.648 4.470 -0.000 0.000 0.238 137 S C 0.196 174.935 174.600 0.232 0.000 1.068 137 S CA -0.449 57.823 58.200 0.120 0.000 0.926 137 S CB 0.743 63.950 63.200 0.013 0.000 0.864 137 S HN 0.710 nan 8.310 nan 0.000 0.493 138 E N -0.128 120.162 120.200 0.150 0.000 2.363 138 E HA 0.627 4.977 4.350 -0.000 0.000 0.281 138 E C -1.985 174.663 176.600 0.080 0.000 0.953 138 E CA -0.750 55.708 56.400 0.096 0.000 0.778 138 E CB 1.794 31.518 29.700 0.039 0.000 1.220 138 E HN 0.404 nan 8.360 nan 0.000 0.431 139 I N 1.706 122.270 120.570 -0.010 0.000 2.769 139 I HA 0.410 4.580 4.170 -0.000 0.000 0.298 139 I C -0.821 175.281 176.117 -0.026 0.000 1.128 139 I CA -0.821 60.463 61.300 -0.028 0.000 1.031 139 I CB 2.691 40.516 38.000 -0.292 0.000 1.235 139 I HN 0.392 nan 8.210 nan 0.000 0.423 140 T N 3.742 118.347 114.554 0.085 0.000 2.906 140 T HA 0.421 4.771 4.350 -0.000 0.000 0.302 140 T C -1.537 173.327 174.700 0.273 0.000 1.002 140 T CA -0.465 61.709 62.100 0.125 0.000 0.988 140 T CB 0.549 69.470 68.868 0.088 0.000 0.972 140 T HN 0.371 nan 8.240 nan 0.000 0.447 141 Y N 2.010 122.408 120.300 0.163 0.000 2.421 141 Y HA 0.588 5.138 4.550 -0.000 0.000 0.339 141 Y C -0.756 175.309 175.900 0.276 0.000 0.996 141 Y CA -0.926 57.334 58.100 0.268 0.000 1.046 141 Y CB 1.756 40.492 38.460 0.460 0.000 1.226 141 Y HN 0.524 nan 8.280 nan 0.000 0.445 142 S N 4.903 120.400 115.700 -0.339 0.000 2.454 142 S HA 0.606 5.076 4.470 -0.000 0.000 0.306 142 S C -1.352 172.942 174.600 -0.510 0.000 1.100 142 S CA -0.667 57.362 58.200 -0.285 0.000 1.087 142 S CB 1.590 64.698 63.200 -0.153 0.000 1.019 142 S HN 0.537 nan 8.310 nan 0.000 0.480 143 Q N 2.047 121.700 119.800 -0.245 0.000 2.331 143 Q HA 0.368 4.708 4.340 -0.000 0.000 0.249 143 Q C -1.193 174.799 176.000 -0.014 0.000 0.913 143 Q CA -0.099 55.615 55.803 -0.148 0.000 0.874 143 Q CB 0.387 29.079 28.738 -0.077 0.000 1.384 143 Q HN 0.629 nan 8.270 nan 0.000 0.427 144 N N 3.014 121.703 118.700 -0.018 0.000 2.756 144 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 144 N C 0.344 175.846 175.510 -0.015 0.000 1.062 144 N CA 1.723 54.774 53.050 0.001 0.000 0.696 144 N CB -1.093 37.413 38.487 0.033 0.000 0.946 144 N HN 1.161 nan 8.380 nan 0.000 0.548 145 G N -1.098 107.677 108.800 -0.042 0.000 2.160 145 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.251 145 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.251 145 G C -0.134 174.706 174.900 -0.099 0.000 1.008 145 G CA 0.687 45.750 45.100 -0.060 0.000 0.724 145 G HN 0.496 nan 8.290 nan 0.000 0.514 146 K N 0.101 120.434 120.400 -0.112 0.000 2.535 146 K HA 0.329 4.649 4.320 -0.000 0.000 0.253 146 K C -0.866 175.591 176.600 -0.237 0.000 0.953 146 K CA -0.754 55.389 56.287 -0.240 0.000 0.863 146 K CB 0.791 33.172 32.500 -0.198 0.000 1.111 146 K HN 0.118 nan 8.250 nan 0.000 0.431 147 N N 2.672 121.206 118.700 -0.277 0.000 2.949 147 N HA 0.151 4.891 4.740 -0.000 0.000 0.243 147 N C -1.255 174.182 175.510 -0.122 0.000 1.113 147 N CA -0.422 52.545 53.050 -0.138 0.000 0.980 147 N CB 0.225 38.649 38.487 -0.104 0.000 1.256 147 N HN 0.296 nan 8.380 nan 0.000 0.508 148 W N 1.214 122.569 121.300 0.091 0.000 2.216 148 W HA 0.236 4.896 4.660 -0.000 0.000 0.326 148 W C 0.849 177.368 176.519 -0.000 0.000 1.319 148 W CA -0.574 56.824 57.345 0.087 0.000 1.213 148 W CB 0.631 30.228 29.460 0.229 0.000 1.171 148 W HN 0.071 nan 8.180 nan 0.000 0.557 149 K N 2.924 123.452 120.400 0.214 0.000 2.449 149 K HA 0.467 4.787 4.320 -0.000 0.000 0.257 149 K C -1.467 175.114 176.600 -0.031 0.000 0.989 149 K CA -0.483 55.835 56.287 0.052 0.000 0.916 149 K CB 0.717 33.229 32.500 0.021 0.000 1.136 149 K HN 0.276 nan 8.250 nan 0.000 0.439 150 V N 4.666 124.468 119.914 -0.185 0.000 2.427 150 V HA 0.523 4.642 4.120 -0.000 0.000 0.286 150 V C -0.508 175.427 176.094 -0.265 0.000 1.034 150 V CA -0.895 61.201 62.300 -0.341 0.000 0.893 150 V CB 1.585 32.991 31.823 -0.695 0.000 0.982 150 V HN 0.469 nan 8.190 nan 0.000 0.452 151 V N 5.032 124.770 119.914 -0.293 0.000 2.577 151 V HA 0.446 4.566 4.120 -0.000 0.000 0.303 151 V C -1.103 174.823 176.094 -0.279 0.000 1.042 151 V CA -0.826 61.368 62.300 -0.177 0.000 0.872 151 V CB 1.709 33.477 31.823 -0.091 0.000 0.998 151 V HN 0.724 nan 8.190 nan 0.000 0.423 152 Y N 1.808 122.079 120.300 -0.049 0.000 2.308 152 Y HA 0.610 5.160 4.550 -0.000 0.000 0.329 152 Y C 1.107 177.001 175.900 -0.011 0.000 1.111 152 Y CA -0.275 57.798 58.100 -0.045 0.000 1.179 152 Y CB 1.794 40.253 38.460 -0.003 0.000 1.201 152 Y HN 0.699 nan 8.280 nan 0.000 0.483 153 G N 1.300 110.153 108.800 0.088 0.000 4.828 153 G HA2 0.500 4.460 3.960 -0.000 0.000 0.294 153 G HA3 0.500 4.460 3.960 -0.000 0.000 0.294 153 G C -0.134 174.821 174.900 0.092 0.000 1.288 153 G CA -0.030 45.115 45.100 0.075 0.000 0.987 153 G HN 1.043 nan 8.290 nan 0.000 0.587 154 G N -0.486 108.401 108.800 0.146 0.000 2.627 154 G HA2 0.152 4.112 3.960 -0.000 0.000 0.680 154 G HA3 0.152 4.112 3.960 -0.000 0.000 0.680 154 G C -1.487 173.495 174.900 0.137 0.000 1.341 154 G CA -1.081 44.120 45.100 0.169 0.000 0.835 154 G HN 0.243 nan 8.290 nan 0.000 0.643 155 Y N 0.400 120.749 120.300 0.082 0.000 2.562 155 Y HA 0.629 5.179 4.550 -0.000 0.000 0.343 155 Y C -0.006 175.946 175.900 0.087 0.000 1.025 155 Y CA -0.819 57.328 58.100 0.078 0.000 1.082 155 Y CB 2.301 40.768 38.460 0.011 0.000 1.264 155 Y HN 0.531 nan 8.280 nan 0.000 0.478 156 D N 0.776 121.321 120.400 0.243 0.000 2.443 156 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 156 D C 0.568 176.969 176.300 0.168 0.000 1.097 156 D CA -0.117 54.007 54.000 0.206 0.000 0.865 156 D CB 0.850 41.814 40.800 0.274 0.000 1.034 156 D HN 0.700 nan 8.370 nan 0.000 0.511 157 T N 0.550 115.187 114.554 0.139 0.000 3.194 157 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 157 T C 1.319 176.074 174.700 0.091 0.000 1.132 157 T CA 0.133 62.294 62.100 0.101 0.000 1.028 157 T CB -0.025 68.888 68.868 0.075 0.000 0.976 157 T HN 0.258 nan 8.240 nan 0.000 0.535 158 K N 1.682 122.147 120.400 0.108 0.000 2.442 158 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 158 K C 1.017 177.674 176.600 0.094 0.000 1.042 158 K CA 0.864 57.210 56.287 0.099 0.000 0.958 158 K CB -0.053 32.515 32.500 0.113 0.000 0.766 158 K HN 0.657 nan 8.250 nan 0.000 0.474 159 T N -1.562 113.051 114.554 0.097 0.000 2.932 159 T HA 0.359 4.708 4.350 -0.000 0.000 0.289 159 T C -0.869 173.868 174.700 0.061 0.000 1.039 159 T CA -1.089 61.060 62.100 0.083 0.000 1.024 159 T CB 2.055 70.984 68.868 0.102 0.000 1.090 159 T HN -0.120 nan 8.240 nan 0.000 0.496 160 Q N 2.153 121.982 119.800 0.047 0.000 2.309 160 Q HA 0.544 4.884 4.340 -0.000 0.000 0.270 160 Q C -2.770 173.242 176.000 0.020 0.000 1.023 160 Q CA -1.708 54.118 55.803 0.039 0.000 0.758 160 Q CB 1.474 30.231 28.738 0.032 0.000 1.247 160 Q HN 0.619 nan 8.270 nan 0.000 0.455 161 P HA 0.323 nan 4.420 nan 0.000 0.272 161 P C -0.731 176.612 177.300 0.073 0.000 1.230 161 P CA -0.399 62.732 63.100 0.051 0.000 0.788 161 P CB 0.841 32.514 31.700 -0.046 0.000 0.949 162 A N 2.873 125.778 122.820 0.141 0.000 2.425 162 A HA 0.520 4.840 4.320 -0.000 0.000 0.242 162 A C 0.338 178.006 177.584 0.139 0.000 1.077 162 A CA -0.052 52.058 52.037 0.121 0.000 0.781 162 A CB -0.171 18.892 19.000 0.107 0.000 1.020 162 A HN 0.504 nan 8.150 nan 0.000 0.494 163 M N 0.952 120.534 119.600 -0.030 0.000 2.530 163 M HA 0.383 4.863 4.480 -0.000 0.000 0.307 163 M C -2.724 173.443 176.300 -0.221 0.000 1.161 163 M CA -2.743 52.331 55.300 -0.376 0.000 0.903 163 M CB 1.030 32.685 32.600 -1.576 0.000 1.711 163 M HN 0.227 nan 8.290 nan 0.000 0.451 164 P HA 0.024 nan 4.420 nan 0.000 0.261 164 P C -0.218 177.156 177.300 0.123 0.000 1.173 164 P CA 0.444 63.301 63.100 -0.405 0.000 0.760 164 P CB 0.515 32.176 31.700 -0.064 0.000 0.783 165 A N 3.868 126.709 122.820 0.034 0.000 1.993 165 A HA 0.163 4.482 4.320 -0.000 0.000 0.207 165 A C 0.264 177.928 177.584 0.133 0.000 1.224 165 A CA 0.891 53.037 52.037 0.181 0.000 0.749 165 A CB -0.192 18.899 19.000 0.152 0.000 0.884 165 A HN 0.587 nan 8.150 nan 0.000 0.467 166 N N -0.861 117.875 118.700 0.060 0.000 2.371 166 N HA 0.659 5.399 4.740 -0.000 0.000 0.291 166 N C -1.220 174.269 175.510 -0.035 0.000 1.053 166 N CA 0.003 53.075 53.050 0.037 0.000 0.870 166 N CB 1.861 40.370 38.487 0.038 0.000 1.503 166 N HN 0.202 nan 8.380 nan 0.000 0.485 167 M N 0.858 120.411 119.600 -0.078 0.000 2.518 167 M HA 0.450 4.930 4.480 -0.000 0.000 0.300 167 M C -1.079 175.115 176.300 -0.177 0.000 1.175 167 M CA -0.700 54.463 55.300 -0.228 0.000 0.890 167 M CB 2.518 34.941 32.600 -0.296 0.000 1.710 167 M HN 0.232 nan 8.290 nan 0.000 0.453 168 E N 2.531 122.599 120.200 -0.220 0.000 2.224 168 E HA 0.553 4.903 4.350 -0.000 0.000 0.265 168 E C -1.790 174.724 176.600 -0.143 0.000 0.878 168 E CA -0.651 55.663 56.400 -0.143 0.000 0.759 168 E CB 2.761 32.398 29.700 -0.105 0.000 1.164 168 E HN 0.404 nan 8.360 nan 0.000 0.414 169 L N 2.068 123.253 121.223 -0.063 0.000 2.356 169 L HA 0.420 4.760 4.340 -0.000 0.000 0.277 169 L C -0.280 176.719 176.870 0.214 0.000 0.996 169 L CA -0.203 54.668 54.840 0.052 0.000 0.822 169 L CB 2.090 44.145 42.059 -0.006 0.000 1.256 169 L HN 0.330 nan 8.230 nan 0.000 0.413 170 T N 1.195 115.910 114.554 0.268 0.000 2.879 170 T HA 0.302 4.651 4.350 -0.000 0.000 0.290 170 T C -0.957 173.786 174.700 0.072 0.000 0.993 170 T CA -0.406 61.789 62.100 0.157 0.000 0.975 170 T CB 1.436 70.318 68.868 0.024 0.000 0.981 170 T HN 0.392 nan 8.240 nan 0.000 0.439 171 D N 2.193 122.471 120.400 -0.204 0.000 2.634 171 D HA 0.457 5.097 4.640 -0.000 0.000 0.318 171 D C 1.312 177.394 176.300 -0.363 0.000 1.226 171 D CA 0.579 54.203 54.000 -0.626 0.000 0.899 171 D CB -0.354 39.486 40.800 -1.599 0.000 1.025 171 D HN 0.790 nan 8.370 nan 0.000 0.501 172 G N 1.733 110.403 108.800 -0.216 0.000 4.610 172 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.323 172 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.323 172 G C 1.192 176.015 174.900 -0.128 0.000 1.377 172 G CA 0.408 45.414 45.100 -0.155 0.000 1.023 172 G HN 0.690 nan 8.290 nan 0.000 0.755 173 G N 1.011 109.731 108.800 -0.133 0.000 2.595 173 G HA2 0.432 4.391 3.960 -0.000 0.000 0.213 173 G HA3 0.432 4.391 3.960 -0.000 0.000 0.213 173 G C 0.848 175.667 174.900 -0.134 0.000 1.141 173 G CA 1.267 46.301 45.100 -0.111 0.000 0.806 173 G HN 1.073 nan 8.290 nan 0.000 0.530 174 Q N -0.313 119.394 119.800 -0.156 0.000 2.235 174 Q HA 0.674 5.013 4.340 -0.000 0.000 0.256 174 Q C -0.800 175.114 176.000 -0.144 0.000 0.951 174 Q CA -0.960 54.718 55.803 -0.208 0.000 0.890 174 Q CB 1.990 30.645 28.738 -0.138 0.000 1.279 174 Q HN 0.136 nan 8.270 nan 0.000 0.444 175 R N 2.781 123.145 120.500 -0.226 0.000 2.538 175 R HA 0.512 4.852 4.340 -0.000 0.000 0.292 175 R C -1.570 174.638 176.300 -0.153 0.000 1.008 175 R CA -0.523 55.514 56.100 -0.105 0.000 0.896 175 R CB 1.411 31.635 30.300 -0.126 0.000 1.187 175 R HN 0.830 nan 8.270 nan 0.000 0.440 176 I N 4.132 124.698 120.570 -0.007 0.000 2.412 176 I HA 0.371 4.541 4.170 -0.000 0.000 0.296 176 I C -0.240 175.813 176.117 -0.107 0.000 0.987 176 I CA -0.816 60.455 61.300 -0.050 0.000 1.180 176 I CB 1.919 39.957 38.000 0.064 0.000 1.340 176 I HN 0.433 nan 8.210 nan 0.000 0.455 177 K N 7.427 127.718 120.400 -0.181 0.000 2.376 177 K HA 0.665 4.985 4.320 -0.000 0.000 0.257 177 K C -1.330 175.226 176.600 -0.074 0.000 0.939 177 K CA -0.679 55.533 56.287 -0.125 0.000 0.809 177 K CB 2.625 35.053 32.500 -0.121 0.000 1.121 177 K HN 0.463 nan 8.250 nan 0.000 0.425 178 L N 2.502 123.713 121.223 -0.020 0.000 2.365 178 L HA 0.495 4.835 4.340 -0.000 0.000 0.273 178 L C -0.524 176.422 176.870 0.127 0.000 1.000 178 L CA -0.783 54.097 54.840 0.067 0.000 0.819 178 L CB 1.967 44.022 42.059 -0.007 0.000 1.284 178 L HN 0.483 nan 8.230 nan 0.000 0.418 179 K N 3.717 124.258 120.400 0.235 0.000 2.604 179 K HA 0.496 4.816 4.320 -0.000 0.000 0.247 179 K C -1.372 175.341 176.600 0.190 0.000 0.956 179 K CA -0.707 55.687 56.287 0.178 0.000 0.896 179 K CB 1.269 33.850 32.500 0.134 0.000 1.131 179 K HN 0.431 nan 8.250 nan 0.000 0.440 180 M N 3.675 123.378 119.600 0.171 0.000 2.108 180 M HA 0.152 4.632 4.480 -0.000 0.000 0.354 180 M C 0.459 176.786 176.300 0.044 0.000 1.229 180 M CA -0.196 55.148 55.300 0.073 0.000 1.081 180 M CB 1.211 33.904 32.600 0.155 0.000 1.606 180 M HN 0.532 nan 8.290 nan 0.000 0.467 181 D N 1.844 122.215 120.400 -0.048 0.000 2.084 181 D HA -0.057 4.583 4.640 -0.000 0.000 0.196 181 D C -0.016 176.313 176.300 0.050 0.000 0.985 181 D CA 1.520 55.518 54.000 -0.004 0.000 0.826 181 D CB 0.064 40.838 40.800 -0.043 0.000 0.978 181 D HN 0.792 nan 8.370 nan 0.000 0.456 182 N N -2.690 116.015 118.700 0.008 0.000 3.227 182 N HA 0.347 5.087 4.740 -0.000 0.000 0.241 182 N C -1.943 173.601 175.510 0.056 0.000 1.480 182 N CA -0.899 52.231 53.050 0.133 0.000 0.886 182 N CB 0.460 39.019 38.487 0.121 0.000 1.406 182 N HN -0.043 nan 8.380 nan 0.000 0.514 183 W N -0.397 120.965 121.300 0.104 0.000 2.882 183 W HA 0.784 5.444 4.660 -0.000 0.000 0.345 183 W C -0.804 175.777 176.519 0.103 0.000 1.125 183 W CA -0.569 56.848 57.345 0.120 0.000 1.167 183 W CB 1.512 31.060 29.460 0.147 0.000 1.431 183 W HN 0.397 nan 8.180 nan 0.000 0.543 184 I N 3.351 124.144 120.570 0.372 0.000 2.500 184 I HA 0.435 4.604 4.170 -0.000 0.000 0.286 184 I C -0.618 175.642 176.117 0.238 0.000 1.063 184 I CA -1.081 60.358 61.300 0.232 0.000 1.062 184 I CB 1.134 39.227 38.000 0.155 0.000 1.223 184 I HN 0.223 nan 8.210 nan 0.000 0.435 185 V N 3.661 123.677 119.914 0.171 0.000 3.102 185 V HA 0.859 4.979 4.120 -0.000 0.000 0.312 185 V C -0.804 175.289 176.094 -0.002 0.000 1.135 185 V CA -0.584 61.769 62.300 0.088 0.000 1.022 185 V CB 2.217 34.105 31.823 0.108 0.000 1.056 185 V HN 0.902 nan 8.190 nan 0.000 0.436 186 K N 0.000 120.343 120.400 -0.094 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 186 K CA 0.000 56.234 56.287 -0.089 0.000 0.838 186 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543