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 2wnk_1_A DATA FIRST_RESID 4 DATA SEQUENCE TScETEGSSI SFTVEKAGHV VRFNcPSTLE EIKPAYEAGD STKVcTTADc DATA SEQUENCE SNEAALKDVL KSASLAQAEG XXXSGGNDFT LTVDALPEAE TSVFFLcQRT DATA SEQUENCE GAXXXXXXXX XAVPSDKcGV HILVKAAPQA PVcSAQDHTL ELQITAANSD DATA SEQUENCE TSFVcGGTFN VIKPANAAKV LQGDScETEV DLVSLVPHAS RSALEQSGLI DATA SEQUENCE KLSVTDLPQQ QQKLcYRcED SSQKAcKVLV TVSAS 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.894 174.700 0.323 0.000 1.109 4 T CA 0.000 62.294 62.100 0.324 0.000 1.349 4 T CB 0.000 69.028 68.868 0.266 0.000 0.612 5 S N 0.789 116.610 115.700 0.201 0.000 2.489 5 S HA 0.521 4.991 4.470 0.001 0.000 0.291 5 S C 0.151 174.849 174.600 0.164 0.000 1.151 5 S CA -0.389 57.923 58.200 0.187 0.000 1.082 5 S CB 0.825 64.097 63.200 0.120 0.000 1.019 5 S HN 0.484 nan 8.310 nan 0.000 0.492 6 c N 5.478 124.191 118.600 0.188 0.000 2.305 6 c HA 0.328 4.898 4.570 0.001 0.000 0.378 6 c C 1.329 175.481 174.090 0.103 0.000 1.047 6 c CA -0.310 56.104 56.329 0.141 0.000 1.385 6 c CB -2.118 40.489 42.510 0.161 0.000 1.825 6 c HN 0.974 nan 8.230 nan 0.000 0.508 7 E N 0.931 121.177 120.200 0.076 0.000 2.472 7 E HA 0.038 4.388 4.350 0.001 0.000 0.196 7 E C 0.204 176.831 176.600 0.044 0.000 1.033 7 E CA 0.344 56.779 56.400 0.058 0.000 0.886 7 E CB 0.451 30.180 29.700 0.048 0.000 0.944 7 E HN 0.568 nan 8.360 nan 0.000 0.492 8 T N 1.629 116.207 114.554 0.041 0.000 2.809 8 T HA 0.197 4.548 4.350 0.001 0.000 0.296 8 T C -0.388 174.330 174.700 0.030 0.000 1.015 8 T CA -0.519 61.598 62.100 0.030 0.000 0.954 8 T CB 1.448 70.328 68.868 0.021 0.000 0.950 8 T HN -0.013 nan 8.240 nan 0.000 0.450 9 E N 1.337 121.554 120.200 0.028 0.000 2.414 9 E HA 0.343 4.693 4.350 0.001 0.000 0.263 9 E C 1.270 177.881 176.600 0.018 0.000 1.000 9 E CA 0.703 57.119 56.400 0.026 0.000 0.914 9 E CB 0.368 30.082 29.700 0.023 0.000 0.948 9 E HN 0.973 nan 8.360 nan 0.000 0.444 10 G N 2.191 111.001 108.800 0.016 0.000 2.184 10 G HA2 -0.284 3.677 3.960 0.001 0.000 0.264 10 G HA3 -0.284 3.677 3.960 0.001 0.000 0.264 10 G C 0.307 175.210 174.900 0.006 0.000 0.975 10 G CA 0.454 45.558 45.100 0.007 0.000 0.642 10 G HN 0.467 nan 8.290 nan 0.000 0.536 11 S N -1.687 114.021 115.700 0.014 0.000 2.851 11 S HA 0.895 5.365 4.470 0.001 0.000 0.317 11 S C -0.254 174.360 174.600 0.023 0.000 1.144 11 S CA 0.238 58.445 58.200 0.013 0.000 0.862 11 S CB 2.145 65.351 63.200 0.009 0.000 1.259 11 S HN 1.043 nan 8.310 nan 0.000 0.564 12 S N 0.186 115.899 115.700 0.022 0.000 2.588 12 S HA 0.768 5.238 4.470 0.001 0.000 0.275 12 S C -1.589 173.015 174.600 0.006 0.000 1.130 12 S CA -0.843 57.379 58.200 0.036 0.000 0.855 12 S CB 0.689 63.925 63.200 0.060 0.000 1.116 12 S HN 0.662 nan 8.310 nan 0.000 0.472 13 I N 0.981 121.547 120.570 -0.005 0.000 2.646 13 I HA 0.878 5.048 4.170 0.001 0.000 0.299 13 I C -0.589 175.422 176.117 -0.177 0.000 1.036 13 I CA -0.689 60.539 61.300 -0.119 0.000 1.074 13 I CB 2.290 40.218 38.000 -0.121 0.000 1.258 13 I HN 0.603 nan 8.210 nan 0.000 0.430 14 S N 3.649 119.127 115.700 -0.370 0.000 2.542 14 S HA 0.810 5.281 4.470 0.001 0.000 0.293 14 S C -1.068 173.158 174.600 -0.624 0.000 1.089 14 S CA -0.597 57.422 58.200 -0.302 0.000 0.961 14 S CB 1.493 64.647 63.200 -0.077 0.000 1.062 14 S HN 0.587 nan 8.310 nan 0.000 0.483 15 F N -0.070 119.804 119.950 -0.127 0.000 2.620 15 F HA 0.718 5.246 4.527 0.001 0.000 0.320 15 F C 0.202 175.918 175.800 -0.141 0.000 1.069 15 F CA -0.696 57.251 58.000 -0.089 0.000 0.953 15 F CB 2.596 41.571 39.000 -0.042 0.000 1.322 15 F HN 0.558 nan 8.300 nan 0.000 0.479 16 T N 1.402 116.034 114.554 0.131 0.000 2.881 16 T HA 0.541 4.891 4.350 0.001 0.000 0.290 16 T C -1.138 173.608 174.700 0.078 0.000 1.000 16 T CA -0.624 61.499 62.100 0.038 0.000 0.978 16 T CB 1.857 70.733 68.868 0.014 0.000 0.997 16 T HN 0.289 nan 8.240 nan 0.000 0.443 17 V N 3.732 123.673 119.914 0.044 0.000 2.350 17 V HA 0.291 4.411 4.120 0.001 0.000 0.276 17 V C 0.846 176.961 176.094 0.035 0.000 1.028 17 V CA -0.317 62.023 62.300 0.068 0.000 0.860 17 V CB 1.262 33.114 31.823 0.049 0.000 0.990 17 V HN 0.915 nan 8.190 nan 0.000 0.453 18 E N 3.090 123.318 120.200 0.046 0.000 2.413 18 E HA 0.224 4.575 4.350 0.001 0.000 0.203 18 E C 0.181 176.704 176.600 -0.129 0.000 0.957 18 E CA 0.161 56.549 56.400 -0.020 0.000 0.950 18 E CB 1.094 30.808 29.700 0.023 0.000 0.957 18 E HN 0.504 nan 8.360 nan 0.000 0.497 19 K N 0.598 120.833 120.400 -0.275 0.000 2.464 19 K HA 0.523 4.843 4.320 0.001 0.000 0.253 19 K C -1.077 175.357 176.600 -0.277 0.000 0.933 19 K CA -0.569 55.469 56.287 -0.415 0.000 0.801 19 K CB 2.773 34.695 32.500 -0.962 0.000 1.271 19 K HN -0.056 nan 8.250 nan 0.000 0.430 20 A N 0.653 123.383 122.820 -0.150 0.000 2.520 20 A HA 0.413 4.734 4.320 0.001 0.000 0.245 20 A C 1.088 178.655 177.584 -0.027 0.000 1.072 20 A CA 1.351 53.353 52.037 -0.059 0.000 0.761 20 A CB -0.603 18.379 19.000 -0.030 0.000 1.004 20 A HN 0.988 nan 8.150 nan 0.000 0.499 21 G N 1.404 110.225 108.800 0.035 0.000 2.176 21 G HA2 -0.211 3.750 3.960 0.001 0.000 0.253 21 G HA3 -0.211 3.750 3.960 0.001 0.000 0.253 21 G C 0.189 175.201 174.900 0.187 0.000 0.979 21 G CA 0.541 45.696 45.100 0.090 0.000 0.641 21 G HN 1.067 nan 8.290 nan 0.000 0.530 22 H N -0.548 118.532 119.070 0.016 0.000 2.547 22 H HA 0.525 5.081 4.556 0.001 0.000 0.362 22 H C 0.281 175.612 175.328 0.005 0.000 1.181 22 H CA -0.042 56.013 56.048 0.012 0.000 1.376 22 H CB 2.037 31.808 29.762 0.015 0.000 1.488 22 H HN 0.569 nan 8.280 nan 0.000 0.583 23 V N 0.909 120.856 119.914 0.056 0.000 2.680 23 V HA 0.505 4.626 4.120 0.001 0.000 0.309 23 V C -0.817 175.257 176.094 -0.034 0.000 1.052 23 V CA -0.691 61.612 62.300 0.005 0.000 0.908 23 V CB 1.742 33.549 31.823 -0.026 0.000 1.001 23 V HN 0.393 nan 8.190 nan 0.000 0.431 24 V N 5.709 125.589 119.914 -0.057 0.000 2.417 24 V HA 0.632 4.753 4.120 0.001 0.000 0.291 24 V C 0.143 176.127 176.094 -0.183 0.000 1.024 24 V CA -0.577 61.624 62.300 -0.166 0.000 0.861 24 V CB 1.539 33.235 31.823 -0.212 0.000 0.985 24 V HN 0.991 nan 8.190 nan 0.000 0.436 25 R N 4.591 124.952 120.500 -0.232 0.000 2.437 25 R HA 0.745 5.086 4.340 0.001 0.000 0.310 25 R C -1.098 175.120 176.300 -0.136 0.000 0.955 25 R CA -0.346 55.640 56.100 -0.190 0.000 0.851 25 R CB 1.890 32.116 30.300 -0.123 0.000 1.161 25 R HN 0.735 nan 8.270 nan 0.000 0.446 26 F N -0.405 119.441 119.950 -0.173 0.000 2.664 26 F HA 0.535 5.063 4.527 0.001 0.000 0.317 26 F C -1.213 174.645 175.800 0.097 0.000 1.108 26 F CA -1.182 56.809 58.000 -0.015 0.000 0.957 26 F CB 1.760 40.753 39.000 -0.013 0.000 1.365 26 F HN 0.266 nan 8.300 nan 0.000 0.475 27 N N 0.853 119.768 118.700 0.357 0.000 2.258 27 N HA 0.381 5.121 4.740 0.001 0.000 0.299 27 N C -1.967 173.750 175.510 0.345 0.000 1.047 27 N CA -0.380 52.803 53.050 0.220 0.000 0.814 27 N CB 2.189 40.741 38.487 0.107 0.000 1.413 27 N HN 0.856 nan 8.380 nan 0.000 0.478 28 c N 4.780 123.581 118.600 0.335 0.000 2.246 28 c HA 0.470 5.040 4.570 0.001 0.000 0.329 28 c C -1.791 172.395 174.090 0.159 0.000 1.221 28 c CA -1.028 55.467 56.329 0.276 0.000 1.697 28 c CB 0.480 43.193 42.510 0.339 0.000 2.312 28 c HN 0.572 nan 8.230 nan 0.000 0.509 29 P HA 0.085 nan 4.420 nan 0.000 0.275 29 P C 0.851 178.189 177.300 0.065 0.000 1.266 29 P CA 0.197 63.344 63.100 0.079 0.000 0.793 29 P CB 0.624 32.368 31.700 0.073 0.000 1.074 30 S N -0.165 115.561 115.700 0.043 0.000 2.372 30 S HA -0.214 4.257 4.470 0.001 0.000 0.227 30 S C 2.006 176.630 174.600 0.040 0.000 1.044 30 S CA 2.608 60.828 58.200 0.034 0.000 1.050 30 S CB -1.235 61.978 63.200 0.022 0.000 0.901 30 S HN 0.751 nan 8.310 nan 0.000 0.447 31 T N 0.147 114.726 114.554 0.041 0.000 2.904 31 T HA 0.115 4.465 4.350 0.001 0.000 0.267 31 T C 0.883 175.613 174.700 0.050 0.000 1.059 31 T CA 0.774 62.898 62.100 0.040 0.000 1.137 31 T CB -0.215 68.675 68.868 0.035 0.000 0.879 31 T HN 0.402 nan 8.240 nan 0.000 0.467 32 L N 2.032 123.293 121.223 0.063 0.000 3.047 32 L HA 0.388 4.728 4.340 0.001 0.000 0.242 32 L C 1.657 178.587 176.870 0.099 0.000 1.315 32 L CA -0.249 54.637 54.840 0.077 0.000 1.042 32 L CB 0.245 42.353 42.059 0.083 0.000 1.420 32 L HN 0.366 nan 8.230 nan 0.000 0.517 33 E N 2.144 122.396 120.200 0.087 0.000 2.108 33 E HA -0.265 4.086 4.350 0.001 0.000 0.203 33 E C 0.597 177.285 176.600 0.148 0.000 1.022 33 E CA 1.541 57.999 56.400 0.095 0.000 0.823 33 E CB 0.330 30.070 29.700 0.068 0.000 0.744 33 E HN 0.614 nan 8.360 nan 0.000 0.456 34 E N 0.507 120.791 120.200 0.141 0.000 2.191 34 E HA 0.299 4.649 4.350 0.001 0.000 0.263 34 E C -0.910 175.778 176.600 0.146 0.000 0.881 34 E CA -0.506 55.980 56.400 0.143 0.000 0.757 34 E CB 1.124 30.887 29.700 0.105 0.000 1.147 34 E HN 0.253 nan 8.360 nan 0.000 0.414 35 I N 3.878 124.544 120.570 0.160 0.000 2.581 35 I HA 0.251 4.421 4.170 0.001 0.000 0.288 35 I C -0.582 175.595 176.117 0.099 0.000 1.047 35 I CA -0.227 61.094 61.300 0.035 0.000 1.374 35 I CB 0.633 38.423 38.000 -0.350 0.000 1.423 35 I HN 0.522 nan 8.210 nan 0.000 0.549 36 K N 7.818 128.293 120.400 0.125 0.000 2.397 36 K HA 0.572 4.892 4.320 0.001 0.000 0.253 36 K C -2.646 174.094 176.600 0.233 0.000 0.932 36 K CA -1.849 54.526 56.287 0.148 0.000 0.795 36 K CB 1.873 34.438 32.500 0.108 0.000 1.159 36 K HN 0.193 nan 8.250 nan 0.000 0.424 37 P HA 0.003 nan 4.420 nan 0.000 0.269 37 P C -1.088 176.305 177.300 0.155 0.000 1.215 37 P CA -0.281 62.907 63.100 0.147 0.000 0.780 37 P CB 0.700 32.478 31.700 0.129 0.000 0.898 38 A N 2.826 125.714 122.820 0.114 0.000 2.580 38 A HA -0.085 4.235 4.320 0.001 0.000 0.244 38 A C -0.219 177.443 177.584 0.130 0.000 1.045 38 A CA 0.252 52.361 52.037 0.119 0.000 0.761 38 A CB -1.152 17.895 19.000 0.078 0.000 0.962 38 A HN 0.588 nan 8.150 nan 0.000 0.512 39 Y N 2.761 123.118 120.300 0.095 0.000 2.569 39 Y HA 0.238 4.788 4.550 0.001 0.000 0.332 39 Y C 0.320 176.272 175.900 0.086 0.000 1.120 39 Y CA 0.608 58.774 58.100 0.109 0.000 1.416 39 Y CB 0.376 38.942 38.460 0.175 0.000 1.210 39 Y HN 0.687 nan 8.280 nan 0.000 0.528 40 E N 4.772 124.443 120.200 -0.882 0.000 2.288 40 E HA 0.586 4.936 4.350 0.001 0.000 0.268 40 E C -1.010 175.009 176.600 -0.969 0.000 0.885 40 E CA -1.054 54.892 56.400 -0.757 0.000 0.767 40 E CB 1.947 31.469 29.700 -0.296 0.000 1.220 40 E HN 0.722 nan 8.360 nan 0.000 0.427 41 A N 1.063 123.579 122.820 -0.507 0.000 2.286 41 A HA 0.702 5.023 4.320 0.001 0.000 0.286 41 A C 0.910 178.453 177.584 -0.068 0.000 1.097 41 A CA 0.521 52.459 52.037 -0.165 0.000 0.821 41 A CB 0.318 19.349 19.000 0.052 0.000 1.076 41 A HN 0.745 nan 8.150 nan 0.000 0.490 42 G N 0.681 109.491 108.800 0.015 0.000 2.622 42 G HA2 -0.380 3.580 3.960 0.001 0.000 0.307 42 G HA3 -0.380 3.580 3.960 0.001 0.000 0.307 42 G C 0.817 175.721 174.900 0.007 0.000 1.226 42 G CA 1.076 46.188 45.100 0.019 0.000 0.997 42 G HN 0.869 nan 8.290 nan 0.000 0.551 43 D N 0.361 120.762 120.400 0.002 0.000 2.221 43 D HA 0.016 4.657 4.640 0.001 0.000 0.204 43 D C 2.631 178.927 176.300 -0.006 0.000 0.982 43 D CA 1.662 55.663 54.000 0.002 0.000 0.857 43 D CB -0.303 40.498 40.800 0.001 0.000 0.934 43 D HN 0.267 nan 8.370 nan 0.000 0.475 44 S N -1.022 114.662 115.700 -0.027 0.000 2.548 44 S HA 0.046 4.516 4.470 0.001 0.000 0.215 44 S C 0.624 175.195 174.600 -0.049 0.000 0.976 44 S CA -0.086 58.091 58.200 -0.039 0.000 0.908 44 S CB 0.400 63.565 63.200 -0.059 0.000 0.781 44 S HN 0.176 nan 8.310 nan 0.000 0.519 45 T N 3.714 118.240 114.554 -0.047 0.000 2.934 45 T HA 0.116 4.466 4.350 0.001 0.000 0.306 45 T C 0.158 174.881 174.700 0.039 0.000 1.042 45 T CA 0.613 62.696 62.100 -0.028 0.000 1.145 45 T CB 0.368 69.264 68.868 0.048 0.000 0.982 45 T HN 0.217 nan 8.240 nan 0.000 0.544 46 K N 1.403 121.846 120.400 0.072 0.000 2.281 46 K HA 0.752 5.073 4.320 0.001 0.000 0.242 46 K C -0.512 176.184 176.600 0.161 0.000 0.971 46 K CA -0.992 55.348 56.287 0.088 0.000 0.834 46 K CB 2.038 34.573 32.500 0.058 0.000 1.181 46 K HN 0.469 nan 8.250 nan 0.000 0.435 47 V N -2.399 117.555 119.914 0.066 0.000 3.040 47 V HA 0.527 4.647 4.120 0.001 0.000 0.312 47 V C -0.342 175.690 176.094 -0.103 0.000 1.115 47 V CA -1.042 61.207 62.300 -0.084 0.000 0.998 47 V CB 1.498 33.203 31.823 -0.197 0.000 1.042 47 V HN 0.868 nan 8.190 nan 0.000 0.433 48 c N 2.191 120.676 118.600 -0.191 0.000 2.459 48 c HA 0.641 5.212 4.570 0.001 0.000 0.374 48 c C 1.781 175.901 174.090 0.050 0.000 1.241 48 c CA 0.509 56.806 56.329 -0.054 0.000 2.352 48 c CB 0.873 43.361 42.510 -0.037 0.000 2.490 48 c HN 1.130 nan 8.230 nan 0.000 0.583 49 T N -2.497 112.092 114.554 0.058 0.000 3.040 49 T HA 0.216 4.566 4.350 0.001 0.000 0.266 49 T C 0.226 174.945 174.700 0.032 0.000 1.005 49 T CA 0.047 62.236 62.100 0.148 0.000 0.906 49 T CB -0.215 68.689 68.868 0.060 0.000 1.082 49 T HN 0.827 nan 8.240 nan 0.000 0.531 50 T N -1.935 112.464 114.554 -0.258 0.000 2.906 50 T HA 0.777 5.128 4.350 0.001 0.000 0.295 50 T C 1.277 175.367 174.700 -1.018 0.000 1.075 50 T CA -0.322 61.376 62.100 -0.671 0.000 1.005 50 T CB 1.604 70.260 68.868 -0.352 0.000 1.136 50 T HN -0.011 nan 8.240 nan 0.000 0.498 51 A N 0.878 122.952 122.820 -1.243 0.000 2.067 51 A HA 0.026 4.346 4.320 0.001 0.000 0.219 51 A C 1.577 178.968 177.584 -0.321 0.000 1.158 51 A CA 1.524 53.063 52.037 -0.831 0.000 0.661 51 A CB -0.752 17.916 19.000 -0.552 0.000 0.801 51 A HN 0.930 nan 8.150 nan 0.000 0.452 52 D N -2.840 117.396 120.400 -0.272 0.000 2.368 52 D HA 0.122 4.763 4.640 0.001 0.000 0.218 52 D C 0.426 176.663 176.300 -0.104 0.000 1.112 52 D CA 0.173 54.090 54.000 -0.139 0.000 0.834 52 D CB -1.324 39.407 40.800 -0.114 0.000 0.953 52 D HN 0.224 nan 8.370 nan 0.000 0.505 53 c N 0.895 119.419 118.600 -0.127 0.000 4.297 53 c HA -0.218 4.352 4.570 0.001 0.000 0.290 53 c C 2.365 176.417 174.090 -0.063 0.000 1.444 53 c CA 0.875 57.160 56.329 -0.072 0.000 1.982 53 c CB -3.135 39.363 42.510 -0.019 0.000 1.276 53 c HN 0.636 nan 8.230 nan 0.000 0.797 54 S N -0.331 115.317 115.700 -0.087 0.000 2.399 54 S HA -0.108 4.362 4.470 0.001 0.000 0.231 54 S C 0.282 174.851 174.600 -0.052 0.000 1.022 54 S CA 1.745 59.905 58.200 -0.066 0.000 0.983 54 S CB -0.004 63.150 63.200 -0.078 0.000 0.803 54 S HN 0.810 nan 8.310 nan 0.000 0.480 55 N N 0.714 119.378 118.700 -0.060 0.000 2.238 55 N HA 0.604 5.345 4.740 0.001 0.000 0.302 55 N C -1.338 174.155 175.510 -0.028 0.000 1.072 55 N CA -0.660 52.367 53.050 -0.039 0.000 0.792 55 N CB 2.050 40.513 38.487 -0.040 0.000 1.425 55 N HN 0.353 nan 8.380 nan 0.000 0.478 56 E N 0.364 120.556 120.200 -0.013 0.000 2.393 56 E HA 0.870 5.221 4.350 0.001 0.000 0.273 56 E C -1.244 175.357 176.600 0.002 0.000 0.918 56 E CA -1.254 55.144 56.400 -0.004 0.000 0.773 56 E CB 2.324 32.028 29.700 0.006 0.000 1.275 56 E HN 0.526 nan 8.360 nan 0.000 0.451 57 A N 0.650 123.473 122.820 0.005 0.000 2.594 57 A HA 0.778 5.098 4.320 0.001 0.000 0.291 57 A C -1.177 176.417 177.584 0.016 0.000 1.105 57 A CA -0.497 51.546 52.037 0.009 0.000 0.694 57 A CB 1.398 20.403 19.000 0.008 0.000 1.291 57 A HN 0.624 nan 8.150 nan 0.000 0.410 58 A N 0.345 123.175 122.820 0.017 0.000 2.477 58 A HA 0.419 4.740 4.320 0.001 0.000 0.246 58 A C 1.130 178.732 177.584 0.030 0.000 1.078 58 A CA 0.195 52.246 52.037 0.023 0.000 0.770 58 A CB -0.156 18.854 19.000 0.016 0.000 1.011 58 A HN 1.942 nan 8.150 nan 0.000 0.494 59 L N 2.593 123.845 121.223 0.048 0.000 2.043 59 L HA -0.201 4.140 4.340 0.001 0.000 0.212 59 L C 2.443 179.339 176.870 0.043 0.000 1.075 59 L CA 2.618 57.494 54.840 0.060 0.000 0.752 59 L CB -0.426 41.692 42.059 0.098 0.000 0.891 59 L HN 0.802 nan 8.230 nan 0.000 0.432 60 K N -1.530 118.891 120.400 0.035 0.000 2.362 60 K HA -0.088 4.232 4.320 0.001 0.000 0.200 60 K C 1.004 177.616 176.600 0.021 0.000 1.046 60 K CA 1.163 57.467 56.287 0.028 0.000 0.952 60 K CB -0.564 31.950 32.500 0.023 0.000 0.753 60 K HN 0.381 nan 8.250 nan 0.000 0.466 61 D N 0.793 121.204 120.400 0.019 0.000 2.349 61 D HA 0.023 4.664 4.640 0.001 0.000 0.215 61 D C 1.593 177.902 176.300 0.014 0.000 1.016 61 D CA 0.303 54.311 54.000 0.014 0.000 0.870 61 D CB 0.559 41.366 40.800 0.012 0.000 0.917 61 D HN 0.022 nan 8.370 nan 0.000 0.524 62 V N -0.269 119.654 119.914 0.016 0.000 3.013 62 V HA 0.181 4.301 4.120 0.001 0.000 0.238 62 V C 0.703 176.804 176.094 0.013 0.000 1.161 62 V CA 0.364 62.671 62.300 0.013 0.000 1.170 62 V CB 1.009 32.837 31.823 0.008 0.000 0.917 62 V HN 0.001 nan 8.190 nan 0.000 0.478 63 L N 1.149 122.384 121.223 0.020 0.000 2.377 63 L HA 0.450 4.791 4.340 0.001 0.000 0.270 63 L C 0.884 177.770 176.870 0.026 0.000 0.991 63 L CA -0.479 54.374 54.840 0.023 0.000 0.851 63 L CB 1.877 43.955 42.059 0.030 0.000 1.218 63 L HN -0.008 nan 8.230 nan 0.000 0.420 64 K N 0.673 121.085 120.400 0.020 0.000 2.211 64 K HA -0.004 4.316 4.320 0.001 0.000 0.203 64 K C 0.666 177.279 176.600 0.022 0.000 1.050 64 K CA 0.615 56.914 56.287 0.019 0.000 0.945 64 K CB 0.061 32.569 32.500 0.014 0.000 0.732 64 K HN 0.597 nan 8.250 nan 0.000 0.451 65 S N -0.141 115.574 115.700 0.024 0.000 2.158 65 S HA 0.696 5.167 4.470 0.001 0.000 0.160 65 S C -0.440 174.181 174.600 0.034 0.000 1.693 65 S CA -0.858 57.358 58.200 0.026 0.000 1.251 65 S CB 1.210 64.422 63.200 0.020 0.000 1.153 65 S HN 0.217 nan 8.310 nan 0.000 0.439 66 A N 1.583 124.429 122.820 0.043 0.000 2.594 66 A HA 0.989 5.309 4.320 0.001 0.000 0.291 66 A C -0.472 177.152 177.584 0.067 0.000 1.105 66 A CA -0.762 51.309 52.037 0.057 0.000 0.694 66 A CB 1.528 20.567 19.000 0.065 0.000 1.291 66 A HN 1.434 nan 8.150 nan 0.000 0.410 67 S N -0.433 115.315 115.700 0.079 0.000 2.556 67 S HA 0.726 5.196 4.470 0.001 0.000 0.271 67 S C -1.563 173.106 174.600 0.115 0.000 1.135 67 S CA -0.585 57.670 58.200 0.092 0.000 0.858 67 S CB 1.390 64.632 63.200 0.071 0.000 1.114 67 S HN 1.649 nan 8.310 nan 0.000 0.468 68 L N 2.026 123.347 121.223 0.162 0.000 2.333 68 L HA 0.902 5.243 4.340 0.001 0.000 0.280 68 L C -0.180 176.816 176.870 0.209 0.000 1.004 68 L CA -0.327 54.622 54.840 0.181 0.000 0.820 68 L CB 1.316 43.536 42.059 0.269 0.000 1.247 68 L HN 1.161 nan 8.230 nan 0.000 0.416 69 A N 4.551 127.400 122.820 0.049 0.000 2.337 69 A HA 0.778 5.098 4.320 0.001 0.000 0.331 69 A C -1.053 176.340 177.584 -0.319 0.000 1.137 69 A CA -0.523 51.481 52.037 -0.055 0.000 0.807 69 A CB 1.336 20.290 19.000 -0.076 0.000 1.250 69 A HN 0.712 nan 8.150 nan 0.000 0.468 70 Q N 0.127 119.608 119.800 -0.532 0.000 2.375 70 Q HA 0.687 5.028 4.340 0.001 0.000 0.271 70 Q C -1.167 174.493 176.000 -0.566 0.000 1.074 70 Q CA -0.676 54.626 55.803 -0.836 0.000 0.808 70 Q CB 2.089 30.133 28.738 -1.157 0.000 1.327 70 Q HN 1.241 nan 8.270 nan 0.000 0.441 71 A N 2.947 125.400 122.820 -0.610 0.000 2.587 71 A HA 0.464 4.784 4.320 0.001 0.000 0.293 71 A C -1.304 176.055 177.584 -0.374 0.000 1.087 71 A CA -0.788 51.017 52.037 -0.387 0.000 0.692 71 A CB 1.435 20.260 19.000 -0.291 0.000 1.291 71 A HN 0.825 nan 8.150 nan 0.000 0.407 72 E N 0.657 120.711 120.200 -0.243 0.000 2.442 72 E HA 0.321 4.672 4.350 0.001 0.000 0.262 72 E C 0.877 177.365 176.600 -0.186 0.000 1.004 72 E CA 0.470 56.755 56.400 -0.192 0.000 0.928 72 E CB 0.616 30.242 29.700 -0.123 0.000 0.937 72 E HN 0.775 nan 8.360 nan 0.000 0.446 78 G N 2.243 111.039 108.800 -0.007 0.000 2.752 78 G HA2 0.392 4.352 3.960 0.001 0.000 0.234 78 G HA3 0.392 4.352 3.960 0.001 0.000 0.234 78 G C 1.012 175.903 174.900 -0.016 0.000 1.367 78 G CA 0.916 46.008 45.100 -0.012 0.000 0.879 78 G HN 2.897 nan 8.290 nan 0.000 0.563 79 G N -0.658 108.131 108.800 -0.018 0.000 2.496 79 G HA2 0.037 3.997 3.960 0.001 0.000 0.243 79 G HA3 0.037 3.997 3.960 0.001 0.000 0.243 79 G C -0.187 174.672 174.900 -0.068 0.000 1.176 79 G CA 0.715 45.808 45.100 -0.011 0.000 0.940 79 G HN 1.885 nan 8.290 nan 0.000 0.573 80 N N 1.560 120.211 118.700 -0.081 0.000 2.249 80 N HA 0.523 5.264 4.740 0.001 0.000 0.296 80 N C -1.890 173.326 175.510 -0.490 0.000 1.051 80 N CA -0.582 52.284 53.050 -0.307 0.000 0.815 80 N CB 1.942 40.235 38.487 -0.322 0.000 1.487 80 N HN 0.482 nan 8.380 nan 0.000 0.475 81 D N 1.283 121.272 120.400 -0.685 0.000 2.193 81 D HA 0.433 5.073 4.640 0.001 0.000 0.244 81 D C -0.600 175.053 176.300 -1.078 0.000 1.064 81 D CA 0.106 53.719 54.000 -0.646 0.000 0.845 81 D CB 1.055 41.621 40.800 -0.391 0.000 1.148 81 D HN 0.256 nan 8.370 nan 0.000 0.464 82 F N 0.207 119.733 119.950 -0.706 0.000 2.522 82 F HA 0.444 4.971 4.527 0.001 0.000 0.324 82 F C 0.630 175.993 175.800 -0.728 0.000 1.077 82 F CA -0.606 56.867 58.000 -0.878 0.000 0.944 82 F CB 2.154 40.251 39.000 -1.505 0.000 1.175 82 F HN -0.076 nan 8.300 nan 0.000 0.468 83 T N 3.703 118.074 114.554 -0.305 0.000 2.890 83 T HA 0.439 4.790 4.350 0.001 0.000 0.295 83 T C -1.367 173.287 174.700 -0.077 0.000 0.993 83 T CA -0.392 61.595 62.100 -0.188 0.000 0.979 83 T CB 1.166 69.943 68.868 -0.152 0.000 0.967 83 T HN 0.404 nan 8.240 nan 0.000 0.441 84 L N 3.890 125.101 121.223 -0.020 0.000 2.280 84 L HA 0.629 4.969 4.340 0.001 0.000 0.287 84 L C -0.274 176.622 176.870 0.044 0.000 1.023 84 L CA 0.178 55.056 54.840 0.063 0.000 0.819 84 L CB 1.173 43.324 42.059 0.152 0.000 1.212 84 L HN 0.541 nan 8.230 nan 0.000 0.420 85 T N 4.588 119.172 114.554 0.050 0.000 2.771 85 T HA 0.519 4.869 4.350 0.001 0.000 0.281 85 T C -0.568 174.167 174.700 0.058 0.000 0.982 85 T CA -0.355 61.774 62.100 0.047 0.000 0.978 85 T CB 1.368 70.258 68.868 0.036 0.000 0.930 85 T HN 0.320 nan 8.240 nan 0.000 0.447 86 V N 4.296 124.246 119.914 0.060 0.000 2.275 86 V HA 0.205 4.326 4.120 0.001 0.000 0.272 86 V C 0.584 176.704 176.094 0.042 0.000 1.028 86 V CA -0.570 61.761 62.300 0.051 0.000 0.810 86 V CB 1.139 32.990 31.823 0.046 0.000 1.043 86 V HN 0.870 nan 8.190 nan 0.000 0.453 87 D N 3.346 123.767 120.400 0.036 0.000 2.149 87 D HA 0.070 4.710 4.640 0.001 0.000 0.201 87 D C 0.882 177.194 176.300 0.020 0.000 0.972 87 D CA 1.306 55.324 54.000 0.031 0.000 0.835 87 D CB 0.615 41.432 40.800 0.029 0.000 0.966 87 D HN 0.634 nan 8.370 nan 0.000 0.476 88 A N 0.355 123.185 122.820 0.016 0.000 2.422 88 A HA 0.561 4.882 4.320 0.001 0.000 0.302 88 A C -0.558 177.028 177.584 0.004 0.000 1.041 88 A CA -0.612 51.429 52.037 0.007 0.000 0.708 88 A CB 1.246 20.251 19.000 0.007 0.000 1.257 88 A HN 0.034 nan 8.150 nan 0.000 0.414 89 L N 3.365 124.584 121.223 -0.006 0.000 2.417 89 L HA 0.346 4.687 4.340 0.001 0.000 0.268 89 L C -1.617 175.250 176.870 -0.005 0.000 1.158 89 L CA -1.560 53.275 54.840 -0.009 0.000 0.819 89 L CB 0.638 42.685 42.059 -0.021 0.000 1.112 89 L HN 0.549 nan 8.230 nan 0.000 0.458 90 P HA 0.049 nan 4.420 nan 0.000 0.274 90 P C -0.028 177.271 177.300 -0.003 0.000 1.246 90 P CA -0.329 62.771 63.100 -0.001 0.000 0.795 90 P CB 1.042 32.742 31.700 -0.000 0.000 1.006 91 E N 0.225 120.425 120.200 -0.001 0.000 2.208 91 E HA 0.066 4.416 4.350 0.001 0.000 0.193 91 E C 0.392 176.990 176.600 -0.002 0.000 0.988 91 E CA 0.636 57.035 56.400 -0.002 0.000 0.828 91 E CB -0.329 29.371 29.700 0.000 0.000 0.763 91 E HN 0.569 nan 8.360 nan 0.000 0.478 92 A N 0.353 123.173 122.820 -0.001 0.000 2.365 92 A HA 0.421 4.741 4.320 0.001 0.000 0.318 92 A C -0.636 176.948 177.584 -0.001 0.000 1.091 92 A CA -0.617 51.420 52.037 0.000 0.000 0.763 92 A CB 0.819 19.821 19.000 0.003 0.000 1.248 92 A HN 0.151 nan 8.150 nan 0.000 0.442 93 E N 1.047 121.247 120.200 -0.001 0.000 2.452 93 E HA 0.299 4.649 4.350 0.001 0.000 0.261 93 E C 0.002 176.604 176.600 0.003 0.000 0.987 93 E CA 0.698 57.097 56.400 -0.002 0.000 0.926 93 E CB 0.417 30.117 29.700 0.001 0.000 0.934 93 E HN 0.635 nan 8.360 nan 0.000 0.452 94 T N 2.170 116.722 114.554 -0.004 0.000 2.731 94 T HA 0.450 4.801 4.350 0.001 0.000 0.300 94 T C -1.428 173.258 174.700 -0.024 0.000 1.283 94 T CA -0.612 61.489 62.100 0.001 0.000 1.005 94 T CB 1.652 70.521 68.868 0.002 0.000 1.420 94 T HN 0.340 nan 8.240 nan 0.000 0.503 95 S N 0.726 116.412 115.700 -0.023 0.000 2.521 95 S HA 0.739 5.209 4.470 0.001 0.000 0.295 95 S C -0.567 173.895 174.600 -0.229 0.000 1.098 95 S CA -0.634 57.491 58.200 -0.125 0.000 0.999 95 S CB 1.399 64.595 63.200 -0.008 0.000 1.034 95 S HN 0.858 nan 8.310 nan 0.000 0.483 96 V N 0.583 120.266 119.914 -0.386 0.000 2.919 96 V HA 0.876 4.996 4.120 0.001 0.000 0.316 96 V C -1.358 174.298 176.094 -0.730 0.000 1.077 96 V CA -0.794 61.262 62.300 -0.407 0.000 0.977 96 V CB 1.251 32.901 31.823 -0.287 0.000 1.039 96 V HN 0.712 nan 8.190 nan 0.000 0.441 97 F N 1.298 120.992 119.950 -0.427 0.000 2.599 97 F HA 0.877 5.404 4.527 0.001 0.000 0.311 97 F C -0.633 174.684 175.800 -0.805 0.000 1.076 97 F CA -0.575 57.189 58.000 -0.393 0.000 0.937 97 F CB 2.228 41.117 39.000 -0.185 0.000 1.282 97 F HN 0.488 nan 8.300 nan 0.000 0.460 98 F N 1.177 121.194 119.950 0.111 0.000 2.620 98 F HA 0.749 5.276 4.527 0.001 0.000 0.320 98 F C -0.865 174.951 175.800 0.026 0.000 1.069 98 F CA -1.021 56.996 58.000 0.029 0.000 0.953 98 F CB 1.670 40.621 39.000 -0.081 0.000 1.322 98 F HN 0.096 nan 8.300 nan 0.000 0.479 99 L N 1.036 122.393 121.223 0.223 0.000 2.342 99 L HA 0.601 4.942 4.340 0.001 0.000 0.271 99 L C -1.288 175.659 176.870 0.129 0.000 1.008 99 L CA -0.687 54.237 54.840 0.139 0.000 0.818 99 L CB 2.071 44.185 42.059 0.091 0.000 1.296 99 L HN 0.590 nan 8.230 nan 0.000 0.427 100 c N 2.062 120.732 118.600 0.116 0.000 2.281 100 c HA 0.568 5.139 4.570 0.001 0.000 0.325 100 c C -0.030 174.118 174.090 0.096 0.000 1.282 100 c CA -0.566 55.836 56.329 0.121 0.000 1.640 100 c CB 0.572 43.170 42.510 0.148 0.000 2.288 100 c HN 0.797 nan 8.230 nan 0.000 0.507 101 Q N 2.355 122.210 119.800 0.092 0.000 2.495 101 Q HA 0.625 4.966 4.340 0.001 0.000 0.287 101 Q C -0.911 175.131 176.000 0.070 0.000 1.078 101 Q CA -0.943 54.903 55.803 0.072 0.000 0.793 101 Q CB 1.347 30.123 28.738 0.064 0.000 1.459 101 Q HN 0.607 nan 8.270 nan 0.000 0.422 102 R N 0.535 121.068 120.500 0.055 0.000 2.698 102 R HA 0.119 4.460 4.340 0.001 0.000 0.266 102 R C -0.343 175.988 176.300 0.052 0.000 1.026 102 R CA 0.683 56.813 56.100 0.050 0.000 1.102 102 R CB 0.331 30.654 30.300 0.039 0.000 0.978 102 R HN 0.560 nan 8.270 nan 0.000 0.436 103 T N 1.707 116.290 114.554 0.050 0.000 2.905 103 T HA 0.205 4.556 4.350 0.001 0.000 0.299 103 T C 1.261 175.986 174.700 0.042 0.000 1.024 103 T CA 1.056 63.185 62.100 0.049 0.000 1.151 103 T CB 0.760 69.652 68.868 0.041 0.000 0.987 103 T HN 0.857 nan 8.240 nan 0.000 0.535 104 G N 1.555 110.381 108.800 0.043 0.000 2.541 104 G HA2 0.027 3.987 3.960 0.001 0.000 0.201 104 G HA3 0.027 3.987 3.960 0.001 0.000 0.201 104 G C 0.269 175.190 174.900 0.035 0.000 1.026 104 G CA 0.005 45.126 45.100 0.036 0.000 0.687 104 G HN 1.076 nan 8.290 nan 0.000 0.492 116 V N 3.203 123.086 119.914 -0.052 0.000 2.843 116 V HA 0.206 4.327 4.120 0.001 0.000 0.305 116 V C -1.658 174.420 176.094 -0.026 0.000 1.065 116 V CA -0.564 61.713 62.300 -0.037 0.000 1.116 116 V CB 0.617 32.434 31.823 -0.011 0.000 0.968 116 V HN 0.781 nan 8.190 nan 0.000 0.487 117 P HA 0.036 nan 4.420 nan 0.000 0.266 117 P C 0.741 178.040 177.300 -0.002 0.000 1.193 117 P CA 0.173 63.266 63.100 -0.012 0.000 0.770 117 P CB 0.417 32.114 31.700 -0.005 0.000 0.836 118 S N 0.421 116.119 115.700 -0.002 0.000 2.474 118 S HA -0.133 4.338 4.470 0.001 0.000 0.235 118 S C 0.922 175.527 174.600 0.009 0.000 0.997 118 S CA 1.070 59.271 58.200 0.002 0.000 0.949 118 S CB -0.622 62.578 63.200 -0.000 0.000 0.766 118 S HN 0.578 nan 8.310 nan 0.000 0.517 119 D N 0.190 120.597 120.400 0.012 0.000 2.424 119 D HA 0.302 4.943 4.640 0.001 0.000 0.220 119 D C 0.092 176.407 176.300 0.026 0.000 1.150 119 D CA -0.245 53.766 54.000 0.018 0.000 0.831 119 D CB 0.061 40.871 40.800 0.017 0.000 0.981 119 D HN 0.346 nan 8.370 nan 0.000 0.500 120 K N -0.763 119.654 120.400 0.027 0.000 2.466 120 K HA 0.574 4.894 4.320 0.001 0.000 0.260 120 K C -1.496 175.129 176.600 0.042 0.000 1.011 120 K CA -0.852 55.458 56.287 0.039 0.000 0.871 120 K CB 2.727 35.250 32.500 0.038 0.000 1.404 120 K HN 0.028 nan 8.250 nan 0.000 0.450 121 c N 0.712 119.347 118.600 0.058 0.000 2.455 121 c HA 0.793 5.363 4.570 0.001 0.000 0.320 121 c C 0.122 174.256 174.090 0.073 0.000 1.226 121 c CA -0.162 56.204 56.329 0.062 0.000 1.569 121 c CB 0.351 42.904 42.510 0.073 0.000 2.200 121 c HN 0.876 nan 8.230 nan 0.000 0.491 122 G N 3.541 112.383 108.800 0.069 0.000 2.389 122 G HA2 0.628 4.588 3.960 0.001 0.000 0.328 122 G HA3 0.628 4.588 3.960 0.001 0.000 0.328 122 G C -1.341 173.620 174.900 0.102 0.000 1.133 122 G CA -0.253 44.903 45.100 0.093 0.000 0.891 122 G HN 0.846 nan 8.290 nan 0.000 0.485 123 V N 2.585 122.570 119.914 0.118 0.000 2.407 123 V HA 0.338 4.458 4.120 0.001 0.000 0.291 123 V C -0.481 175.701 176.094 0.146 0.000 1.018 123 V CA -0.781 61.552 62.300 0.055 0.000 0.842 123 V CB 1.279 32.961 31.823 -0.235 0.000 0.996 123 V HN 0.877 nan 8.190 nan 0.000 0.426 124 H N 6.038 125.113 119.070 0.009 0.000 2.511 124 H HA 0.611 5.168 4.556 0.001 0.000 0.328 124 H C -1.307 173.948 175.328 -0.122 0.000 1.044 124 H CA -0.842 55.108 56.048 -0.163 0.000 1.212 124 H CB 1.429 31.155 29.762 -0.059 0.000 1.428 124 H HN 0.564 nan 8.280 nan 0.000 0.483 125 I N 6.660 126.952 120.570 -0.463 0.000 2.355 125 I HA 0.074 4.245 4.170 0.001 0.000 0.288 125 I C -0.669 175.132 176.117 -0.527 0.000 0.999 125 I CA -0.839 60.256 61.300 -0.342 0.000 1.163 125 I CB 1.662 39.614 38.000 -0.082 0.000 1.316 125 I HN 0.377 nan 8.210 nan 0.000 0.454 126 L N 8.831 129.744 121.223 -0.517 0.000 2.265 126 L HA 0.449 4.790 4.340 0.001 0.000 0.288 126 L C -0.522 176.267 176.870 -0.134 0.000 1.058 126 L CA -0.079 54.570 54.840 -0.318 0.000 0.809 126 L CB 1.199 43.109 42.059 -0.249 0.000 1.179 126 L HN 0.300 nan 8.230 nan 0.000 0.429 127 V N 5.937 125.797 119.914 -0.089 0.000 2.370 127 V HA 0.438 4.559 4.120 0.001 0.000 0.283 127 V C 0.277 176.354 176.094 -0.029 0.000 1.023 127 V CA -0.991 61.283 62.300 -0.043 0.000 0.857 127 V CB 1.172 32.976 31.823 -0.031 0.000 0.985 127 V HN 0.634 nan 8.190 nan 0.000 0.443 128 K N 2.740 123.126 120.400 -0.022 0.000 2.168 128 K HA 0.607 4.927 4.320 0.001 0.000 0.258 128 K C 0.353 176.942 176.600 -0.019 0.000 1.010 128 K CA -0.151 56.125 56.287 -0.019 0.000 0.929 128 K CB 1.374 33.861 32.500 -0.020 0.000 0.998 128 K HN 0.766 nan 8.250 nan 0.000 0.479 129 A N 0.991 123.802 122.820 -0.016 0.000 2.386 129 A HA 0.420 4.740 4.320 0.001 0.000 0.248 129 A C 0.026 177.598 177.584 -0.020 0.000 1.082 129 A CA -0.187 51.842 52.037 -0.014 0.000 0.789 129 A CB 0.178 19.171 19.000 -0.011 0.000 1.025 129 A HN 0.728 nan 8.150 nan 0.000 0.490 130 A N 3.137 125.946 122.820 -0.017 0.000 2.520 130 A HA 0.498 4.818 4.320 0.001 0.000 0.245 130 A C -2.121 175.451 177.584 -0.021 0.000 1.072 130 A CA -0.821 51.204 52.037 -0.020 0.000 0.761 130 A CB -0.788 18.204 19.000 -0.013 0.000 1.004 130 A HN 0.631 nan 8.150 nan 0.000 0.499 131 P HA 0.116 nan 4.420 nan 0.000 0.269 131 P C -0.535 176.755 177.300 -0.017 0.000 1.209 131 P CA -0.050 63.033 63.100 -0.028 0.000 0.776 131 P CB 0.449 32.124 31.700 -0.041 0.000 0.876 132 Q N 1.078 120.869 119.800 -0.015 0.000 3.006 132 Q HA 0.557 4.897 4.340 0.001 0.000 0.260 132 Q C -0.439 175.562 176.000 0.000 0.000 1.356 132 Q CA -0.028 55.772 55.803 -0.005 0.000 1.070 132 Q CB 0.231 28.966 28.738 -0.004 0.000 1.507 132 Q HN 0.490 nan 8.270 nan 0.000 0.568 133 A N 2.376 125.200 122.820 0.007 0.000 2.604 133 A HA 0.730 5.050 4.320 0.001 0.000 0.295 133 A C -2.670 174.942 177.584 0.046 0.000 1.067 133 A CA -1.212 50.841 52.037 0.026 0.000 0.683 133 A CB 1.305 20.311 19.000 0.011 0.000 1.281 133 A HN 0.191 nan 8.150 nan 0.000 0.407 134 P HA 0.424 nan 4.420 nan 0.000 0.272 134 P C -0.589 176.774 177.300 0.105 0.000 1.223 134 P CA -0.047 63.099 63.100 0.077 0.000 0.784 134 P CB 0.894 32.644 31.700 0.082 0.000 0.923 135 V N 1.979 121.939 119.914 0.076 0.000 2.547 135 V HA 0.219 4.339 4.120 0.001 0.000 0.299 135 V C 0.278 176.415 176.094 0.073 0.000 1.040 135 V CA -0.431 61.918 62.300 0.081 0.000 0.913 135 V CB 1.854 33.701 31.823 0.040 0.000 0.992 135 V HN 0.725 nan 8.190 nan 0.000 0.449 136 c N 4.225 122.881 118.600 0.093 0.000 2.258 136 c HA 0.570 5.140 4.570 0.001 0.000 0.321 136 c C 1.104 175.177 174.090 -0.029 0.000 1.168 136 c CA 0.129 56.479 56.329 0.036 0.000 1.531 136 c CB -0.247 42.282 42.510 0.032 0.000 2.095 136 c HN 1.039 nan 8.230 nan 0.000 0.449 137 S N 2.722 118.343 115.700 -0.131 0.000 2.900 137 S HA 0.516 4.987 4.470 0.001 0.000 0.253 137 S C -0.129 174.206 174.600 -0.442 0.000 1.029 137 S CA 0.051 58.150 58.200 -0.168 0.000 1.096 137 S CB 0.246 63.449 63.200 0.006 0.000 1.067 137 S HN 0.999 nan 8.310 nan 0.000 0.610 138 A N 1.568 124.042 122.820 -0.576 0.000 2.371 138 A HA 0.705 5.026 4.320 0.001 0.000 0.311 138 A C -0.336 176.915 177.584 -0.556 0.000 1.068 138 A CA -0.674 51.087 52.037 -0.461 0.000 0.744 138 A CB 1.279 20.094 19.000 -0.308 0.000 1.239 138 A HN 0.469 nan 8.150 nan 0.000 0.435 139 Q N 1.681 121.284 119.800 -0.328 0.000 2.330 139 Q HA 0.106 4.446 4.340 0.001 0.000 0.279 139 Q C -0.572 175.428 176.000 -0.001 0.000 1.024 139 Q CA 0.557 56.334 55.803 -0.043 0.000 0.900 139 Q CB 0.197 29.083 28.738 0.247 0.000 1.221 139 Q HN 0.734 nan 8.270 nan 0.000 0.396 140 D N 1.465 121.878 120.400 0.022 0.000 2.860 140 D HA -0.248 4.393 4.640 0.001 0.000 0.229 140 D C -0.558 175.754 176.300 0.020 0.000 1.169 140 D CA 1.254 55.267 54.000 0.022 0.000 0.737 140 D CB -1.111 39.709 40.800 0.035 0.000 1.080 140 D HN 0.635 nan 8.370 nan 0.000 0.424 141 H N -0.012 118.998 119.070 -0.100 0.000 2.483 141 H HA 0.415 4.971 4.556 0.000 0.000 0.338 141 H C -0.514 174.756 175.328 -0.096 0.000 1.152 141 H CA 0.208 56.198 56.048 -0.097 0.000 1.264 141 H CB 1.248 30.934 29.762 -0.127 0.000 1.510 141 H HN -0.160 nan 8.280 nan 0.000 0.530 142 T N 5.647 119.727 114.554 -0.790 0.000 2.815 142 T HA 0.159 4.510 4.350 0.001 0.000 0.289 142 T C -0.377 173.952 174.700 -0.619 0.000 1.000 142 T CA -0.702 61.082 62.100 -0.527 0.000 0.958 142 T CB 0.937 69.622 68.868 -0.305 0.000 0.944 142 T HN 0.362 nan 8.240 nan 0.000 0.442 143 L N 4.239 125.259 121.223 -0.338 0.000 2.278 143 L HA 0.415 4.755 4.340 0.001 0.000 0.287 143 L C -0.059 176.727 176.870 -0.140 0.000 1.072 143 L CA -0.012 54.735 54.840 -0.154 0.000 0.819 143 L CB 0.073 42.094 42.059 -0.064 0.000 1.176 143 L HN 0.561 nan 8.230 nan 0.000 0.435 144 E N 6.273 126.415 120.200 -0.098 0.000 2.174 144 E HA 0.518 4.869 4.350 0.001 0.000 0.282 144 E C -0.995 175.583 176.600 -0.035 0.000 0.992 144 E CA -0.482 55.874 56.400 -0.072 0.000 0.803 144 E CB 1.640 31.302 29.700 -0.063 0.000 1.090 144 E HN 0.579 nan 8.360 nan 0.000 0.396 145 L N 2.009 123.217 121.223 -0.026 0.000 2.301 145 L HA 0.487 4.827 4.340 0.001 0.000 0.264 145 L C -0.572 176.307 176.870 0.015 0.000 1.016 145 L CA -1.160 53.685 54.840 0.009 0.000 0.821 145 L CB 1.797 43.878 42.059 0.037 0.000 1.346 145 L HN 0.409 nan 8.230 nan 0.000 0.429 146 Q N 1.244 121.060 119.800 0.027 0.000 2.397 146 Q HA 0.601 4.941 4.340 0.001 0.000 0.275 146 Q C -1.341 174.680 176.000 0.035 0.000 1.090 146 Q CA -0.384 55.434 55.803 0.025 0.000 0.809 146 Q CB 3.139 31.887 28.738 0.016 0.000 1.362 146 Q HN 0.282 nan 8.270 nan 0.000 0.431 147 I N 2.067 122.658 120.570 0.035 0.000 2.362 147 I HA 0.303 4.474 4.170 0.001 0.000 0.289 147 I C 0.522 176.655 176.117 0.027 0.000 0.994 147 I CA -0.189 61.133 61.300 0.037 0.000 1.158 147 I CB 1.520 39.547 38.000 0.045 0.000 1.315 147 I HN 0.930 nan 8.210 nan 0.000 0.451 148 T N 1.551 116.119 114.554 0.024 0.000 3.004 148 T HA 0.508 4.859 4.350 0.001 0.000 0.266 148 T C 0.417 175.128 174.700 0.018 0.000 0.986 148 T CA -0.198 61.913 62.100 0.018 0.000 0.902 148 T CB 0.665 69.542 68.868 0.015 0.000 1.118 148 T HN 0.537 nan 8.240 nan 0.000 0.522 149 A N 1.001 123.833 122.820 0.021 0.000 2.401 149 A HA 0.931 5.251 4.320 0.001 0.000 0.310 149 A C 0.215 177.813 177.584 0.023 0.000 1.075 149 A CA -0.662 51.387 52.037 0.019 0.000 0.746 149 A CB 1.152 20.162 19.000 0.017 0.000 1.277 149 A HN 0.674 nan 8.150 nan 0.000 0.425 150 A N 1.465 124.298 122.820 0.022 0.000 2.448 150 A HA 0.437 4.758 4.320 0.001 0.000 0.239 150 A C 0.589 178.187 177.584 0.022 0.000 1.080 150 A CA 0.246 52.298 52.037 0.025 0.000 0.779 150 A CB -0.357 18.656 19.000 0.022 0.000 1.026 150 A HN 1.430 nan 8.150 nan 0.000 0.499 151 N N -0.725 117.989 118.700 0.025 0.000 2.714 151 N HA -0.169 4.572 4.740 0.001 0.000 0.253 151 N C -0.115 175.407 175.510 0.019 0.000 1.024 151 N CA 1.321 54.383 53.050 0.019 0.000 0.726 151 N CB -1.639 36.854 38.487 0.011 0.000 0.908 151 N HN 1.283 nan 8.380 nan 0.000 0.542 152 S N -1.075 114.639 115.700 0.025 0.000 2.671 152 S HA 0.772 5.242 4.470 0.001 0.000 0.277 152 S C -1.155 173.462 174.600 0.029 0.000 1.165 152 S CA -0.705 57.509 58.200 0.024 0.000 0.822 152 S CB 3.093 66.307 63.200 0.023 0.000 1.150 152 S HN 0.245 nan 8.310 nan 0.000 0.479 153 D N -0.998 119.418 120.400 0.027 0.000 2.581 153 D HA 0.707 5.348 4.640 0.001 0.000 0.232 153 D C -1.018 175.304 176.300 0.037 0.000 1.143 153 D CA -0.477 53.541 54.000 0.030 0.000 0.881 153 D CB 1.809 42.618 40.800 0.015 0.000 1.500 153 D HN 0.605 nan 8.370 nan 0.000 0.458 154 T N -0.298 114.287 114.554 0.052 0.000 2.900 154 T HA 0.682 5.032 4.350 0.001 0.000 0.303 154 T C -1.340 173.409 174.700 0.082 0.000 1.142 154 T CA -0.452 61.690 62.100 0.071 0.000 1.007 154 T CB 1.280 70.204 68.868 0.092 0.000 1.156 154 T HN 0.402 nan 8.240 nan 0.000 0.490 155 S N 1.980 117.732 115.700 0.086 0.000 2.599 155 S HA 0.961 5.431 4.470 0.001 0.000 0.294 155 S C -1.374 173.332 174.600 0.177 0.000 1.094 155 S CA -0.672 57.540 58.200 0.021 0.000 0.931 155 S CB 1.078 64.248 63.200 -0.049 0.000 1.093 155 S HN 0.705 nan 8.310 nan 0.000 0.488 156 F N -1.400 118.527 119.950 -0.038 0.000 2.745 156 F HA 0.857 5.385 4.527 0.001 0.000 0.316 156 F C -1.697 174.085 175.800 -0.031 0.000 1.155 156 F CA -1.241 56.744 58.000 -0.025 0.000 0.937 156 F CB 0.723 39.713 39.000 -0.016 0.000 1.361 156 F HN 0.276 nan 8.300 nan 0.000 0.472 157 V N 0.929 120.947 119.914 0.173 0.000 2.448 157 V HA 0.310 4.431 4.120 0.001 0.000 0.295 157 V C -0.662 175.553 176.094 0.202 0.000 1.025 157 V CA -0.857 61.482 62.300 0.065 0.000 0.859 157 V CB 1.439 33.279 31.823 0.027 0.000 0.988 157 V HN 1.018 nan 8.190 nan 0.000 0.431 158 c N 5.159 123.859 118.600 0.166 0.000 2.416 158 c HA 0.636 5.207 4.570 0.001 0.000 0.355 158 c C 1.169 175.344 174.090 0.142 0.000 1.211 158 c CA -0.247 56.203 56.329 0.201 0.000 1.699 158 c CB -1.226 41.406 42.510 0.203 0.000 2.310 158 c HN 1.057 nan 8.230 nan 0.000 0.539 159 G N 1.927 110.814 108.800 0.145 0.000 2.597 159 G HA2 0.687 4.647 3.960 0.001 0.000 0.317 159 G HA3 0.687 4.647 3.960 0.001 0.000 0.317 159 G C 0.388 175.392 174.900 0.173 0.000 1.230 159 G CA 0.349 45.515 45.100 0.111 0.000 0.996 159 G HN 1.293 nan 8.290 nan 0.000 0.490 160 G N -0.397 108.483 108.800 0.132 0.000 2.583 160 G HA2 -0.203 3.757 3.960 0.001 0.000 0.292 160 G HA3 -0.203 3.757 3.960 0.001 0.000 0.292 160 G C 1.483 176.492 174.900 0.182 0.000 1.203 160 G CA 1.765 46.962 45.100 0.163 0.000 0.987 160 G HN 1.960 nan 8.290 nan 0.000 0.554 161 T N -1.930 112.740 114.554 0.194 0.000 3.148 161 T HA 0.386 4.736 4.350 0.001 0.000 0.253 161 T C 1.011 175.663 174.700 -0.079 0.000 1.134 161 T CA 1.207 63.324 62.100 0.027 0.000 1.051 161 T CB -0.152 68.656 68.868 -0.100 0.000 0.959 161 T HN 0.476 nan 8.240 nan 0.000 0.525 162 F N 3.362 123.347 119.950 0.058 0.000 2.508 162 F HA 0.361 4.889 4.527 0.002 0.000 0.329 162 F C 0.834 176.678 175.800 0.074 0.000 1.198 162 F CA -1.340 56.698 58.000 0.063 0.000 1.268 162 F CB -0.049 38.990 39.000 0.065 0.000 1.584 162 F HN 0.209 nan 8.300 nan 0.000 0.570 163 N N -1.036 117.751 118.700 0.145 0.000 2.280 163 N HA 0.068 4.809 4.740 0.001 0.000 0.192 163 N C -0.310 175.265 175.510 0.109 0.000 1.109 163 N CA 0.170 53.298 53.050 0.131 0.000 0.855 163 N CB 0.155 38.714 38.487 0.120 0.000 0.974 163 N HN 0.111 nan 8.380 nan 0.000 0.482 164 V N 1.590 121.568 119.914 0.107 0.000 2.394 164 V HA 0.316 4.436 4.120 0.001 0.000 0.282 164 V C 0.110 176.282 176.094 0.130 0.000 1.031 164 V CA -1.050 61.307 62.300 0.094 0.000 0.881 164 V CB 1.619 33.483 31.823 0.068 0.000 0.982 164 V HN 0.235 nan 8.190 nan 0.000 0.451 165 I N 5.851 126.495 120.570 0.124 0.000 2.395 165 I HA 0.406 4.577 4.170 0.001 0.000 0.289 165 I C -0.228 175.980 176.117 0.152 0.000 1.023 165 I CA -0.223 61.175 61.300 0.163 0.000 1.350 165 I CB 0.523 38.617 38.000 0.157 0.000 1.409 165 I HN 0.484 nan 8.210 nan 0.000 0.507 166 K N 7.800 128.305 120.400 0.175 0.000 2.259 166 K HA 0.536 4.857 4.320 0.001 0.000 0.252 166 K C -2.554 174.167 176.600 0.201 0.000 0.936 166 K CA -2.266 54.114 56.287 0.155 0.000 0.810 166 K CB 1.353 33.918 32.500 0.108 0.000 1.143 166 K HN 0.250 nan 8.250 nan 0.000 0.427 167 P HA 0.030 nan 4.420 nan 0.000 0.269 167 P C 0.164 177.547 177.300 0.139 0.000 1.209 167 P CA 0.126 63.300 63.100 0.124 0.000 0.776 167 P CB 0.664 32.422 31.700 0.096 0.000 0.876 168 A N 2.682 125.559 122.820 0.095 0.000 1.968 168 A HA -0.093 4.228 4.320 0.001 0.000 0.217 168 A C 1.191 178.820 177.584 0.074 0.000 1.169 168 A CA 1.004 53.089 52.037 0.081 0.000 0.638 168 A CB -0.773 18.262 19.000 0.058 0.000 0.812 168 A HN 0.569 nan 8.150 nan 0.000 0.446 169 N N 0.466 119.209 118.700 0.072 0.000 2.470 169 N HA 0.327 5.067 4.740 0.001 0.000 0.268 169 N C 0.882 176.445 175.510 0.087 0.000 1.136 169 N CA 0.606 53.694 53.050 0.063 0.000 0.961 169 N CB 1.326 39.844 38.487 0.052 0.000 1.067 169 N HN 0.162 nan 8.380 nan 0.000 0.468 170 A N 3.659 126.524 122.820 0.074 0.000 2.121 170 A HA -0.017 4.304 4.320 0.001 0.000 0.218 170 A C 1.849 179.492 177.584 0.100 0.000 1.154 170 A CA 1.495 53.584 52.037 0.088 0.000 0.679 170 A CB -0.368 18.660 19.000 0.046 0.000 0.795 170 A HN 0.744 nan 8.150 nan 0.000 0.458 171 A N -1.093 121.772 122.820 0.075 0.000 2.167 171 A HA 0.118 4.439 4.320 0.001 0.000 0.214 171 A C 0.992 178.615 177.584 0.065 0.000 1.151 171 A CA 0.571 52.646 52.037 0.063 0.000 0.735 171 A CB 0.033 19.058 19.000 0.042 0.000 0.802 171 A HN 0.259 nan 8.150 nan 0.000 0.467 172 K N -0.750 119.698 120.400 0.080 0.000 2.208 172 K HA 0.684 5.004 4.320 0.001 0.000 0.247 172 K C -1.117 175.520 176.600 0.061 0.000 0.953 172 K CA -0.448 55.872 56.287 0.055 0.000 0.837 172 K CB 1.941 34.468 32.500 0.044 0.000 1.131 172 K HN 0.007 nan 8.250 nan 0.000 0.431 173 V N 2.091 121.986 119.914 -0.032 0.000 3.188 173 V HA 0.511 4.631 4.120 0.001 0.000 0.305 173 V C -1.443 174.540 176.094 -0.185 0.000 1.232 173 V CA -1.001 61.184 62.300 -0.192 0.000 1.043 173 V CB 2.477 34.159 31.823 -0.236 0.000 1.068 173 V HN 0.604 nan 8.190 nan 0.000 0.439 174 L N 2.670 123.735 121.223 -0.263 0.000 2.334 174 L HA 0.581 4.922 4.340 0.001 0.000 0.272 174 L C -0.104 176.670 176.870 -0.160 0.000 1.020 174 L CA -0.537 54.206 54.840 -0.162 0.000 0.812 174 L CB 1.755 43.732 42.059 -0.137 0.000 1.264 174 L HN 0.626 nan 8.230 nan 0.000 0.439 175 Q N 0.645 120.383 119.800 -0.103 0.000 2.314 175 Q HA 0.282 4.622 4.340 0.001 0.000 0.258 175 Q C 0.282 176.230 176.000 -0.085 0.000 0.954 175 Q CA -0.340 55.411 55.803 -0.086 0.000 0.890 175 Q CB 1.287 29.988 28.738 -0.060 0.000 1.210 175 Q HN 0.797 nan 8.270 nan 0.000 0.410 176 G N 1.420 110.170 108.800 -0.083 0.000 2.636 176 G HA2 -0.048 3.912 3.960 0.001 0.000 0.246 176 G HA3 -0.048 3.912 3.960 0.001 0.000 0.246 176 G C -0.185 174.683 174.900 -0.052 0.000 1.216 176 G CA -0.416 44.643 45.100 -0.068 0.000 0.854 176 G HN 0.643 nan 8.290 nan 0.000 0.572 177 D N -0.460 119.912 120.400 -0.047 0.000 2.354 177 D HA -0.034 4.607 4.640 0.001 0.000 0.209 177 D C 2.661 178.931 176.300 -0.051 0.000 1.015 177 D CA 0.961 54.929 54.000 -0.053 0.000 0.867 177 D CB 0.330 41.102 40.800 -0.047 0.000 0.933 177 D HN 0.402 nan 8.370 nan 0.000 0.520 178 S N -0.305 115.369 115.700 -0.043 0.000 2.453 178 S HA -0.121 4.350 4.470 0.001 0.000 0.231 178 S C 1.340 175.916 174.600 -0.039 0.000 1.005 178 S CA 0.204 58.382 58.200 -0.036 0.000 0.949 178 S CB -0.700 62.483 63.200 -0.028 0.000 0.774 178 S HN 0.276 nan 8.310 nan 0.000 0.510 179 c N 1.531 120.100 118.600 -0.051 0.000 4.167 179 c HA -0.140 4.431 4.570 0.001 0.000 0.302 179 c C 1.170 175.236 174.090 -0.040 0.000 1.384 179 c CA 0.856 57.150 56.329 -0.059 0.000 2.041 179 c CB -2.932 39.542 42.510 -0.061 0.000 1.303 179 c HN 0.750 nan 8.230 nan 0.000 0.718 180 E N -1.315 118.864 120.200 -0.035 0.000 2.367 180 E HA 0.018 4.369 4.350 0.001 0.000 0.204 180 E C 0.691 177.276 176.600 -0.024 0.000 0.840 180 E CA 0.248 56.635 56.400 -0.023 0.000 1.051 180 E CB 0.261 29.950 29.700 -0.017 0.000 1.051 180 E HN 0.576 nan 8.360 nan 0.000 0.509 181 T N 1.994 116.529 114.554 -0.031 0.000 2.729 181 T HA 0.130 4.480 4.350 0.001 0.000 0.296 181 T C -0.389 174.288 174.700 -0.037 0.000 0.928 181 T CA -0.023 62.059 62.100 -0.029 0.000 1.045 181 T CB 1.003 69.853 68.868 -0.029 0.000 0.902 181 T HN 0.042 nan 8.240 nan 0.000 0.500 182 E N 3.222 123.406 120.200 -0.027 0.000 2.229 182 E HA 0.466 4.817 4.350 0.001 0.000 0.283 182 E C -0.366 176.219 176.600 -0.025 0.000 1.030 182 E CA -0.682 55.701 56.400 -0.028 0.000 0.836 182 E CB 0.612 30.305 29.700 -0.011 0.000 1.068 182 E HN 0.511 nan 8.360 nan 0.000 0.401 183 V N 0.908 120.803 119.914 -0.032 0.000 3.159 183 V HA 0.426 4.546 4.120 0.001 0.000 0.308 183 V C -0.676 175.407 176.094 -0.019 0.000 1.190 183 V CA -1.204 61.081 62.300 -0.025 0.000 1.037 183 V CB 1.930 33.735 31.823 -0.031 0.000 1.060 183 V HN 0.584 nan 8.190 nan 0.000 0.437 184 D N 1.784 122.177 120.400 -0.011 0.000 2.417 184 D HA 0.129 4.770 4.640 0.001 0.000 0.250 184 D C 1.031 177.327 176.300 -0.006 0.000 1.166 184 D CA 0.123 54.121 54.000 -0.002 0.000 0.881 184 D CB 1.916 42.714 40.800 -0.003 0.000 1.164 184 D HN 0.688 nan 8.370 nan 0.000 0.467 185 L N 5.241 126.471 121.223 0.012 0.000 2.010 185 L HA -0.275 4.065 4.340 0.001 0.000 0.219 185 L C 2.161 179.032 176.870 0.002 0.000 1.077 185 L CA 1.965 56.817 54.840 0.020 0.000 0.773 185 L CB -0.693 41.408 42.059 0.070 0.000 0.892 185 L HN 0.474 nan 8.230 nan 0.000 0.436 186 V N -2.709 117.201 119.914 -0.006 0.000 3.217 186 V HA -0.042 4.079 4.120 0.001 0.000 0.264 186 V C 2.417 178.477 176.094 -0.057 0.000 1.135 186 V CA 1.177 63.454 62.300 -0.038 0.000 1.142 186 V CB -1.402 30.392 31.823 -0.047 0.000 0.754 186 V HN 0.674 nan 8.190 nan 0.000 0.484 187 S N 0.853 116.531 115.700 -0.037 0.000 2.423 187 S HA -0.022 4.449 4.470 0.001 0.000 0.231 187 S C 1.790 176.367 174.600 -0.039 0.000 1.014 187 S CA 1.688 59.864 58.200 -0.039 0.000 0.965 187 S CB -0.568 62.616 63.200 -0.028 0.000 0.785 187 S HN 0.636 nan 8.310 nan 0.000 0.495 188 L N 0.446 121.648 121.223 -0.034 0.000 2.253 188 L HA 0.332 4.672 4.340 0.001 0.000 0.205 188 L C -0.109 176.743 176.870 -0.029 0.000 1.078 188 L CA 0.172 54.993 54.840 -0.031 0.000 0.805 188 L CB 0.195 42.236 42.059 -0.030 0.000 0.963 188 L HN 0.178 nan 8.230 nan 0.000 0.459 189 V N 0.565 120.461 119.914 -0.029 0.000 2.443 189 V HA 0.292 4.412 4.120 0.001 0.000 0.272 189 V C -2.468 173.590 176.094 -0.061 0.000 1.002 189 V CA -1.383 60.902 62.300 -0.025 0.000 0.840 189 V CB 1.061 32.890 31.823 0.011 0.000 1.042 189 V HN -0.063 nan 8.190 nan 0.000 0.446 190 P HA 0.071 nan 4.420 nan 0.000 0.261 190 P C 0.451 177.536 177.300 -0.358 0.000 1.173 190 P CA 0.972 63.840 63.100 -0.385 0.000 0.760 190 P CB 0.068 31.457 31.700 -0.519 0.000 0.783 191 H N -1.208 117.874 119.070 0.020 0.000 3.636 191 H HA -0.177 4.379 4.556 0.001 0.000 0.179 191 H C 0.550 175.893 175.328 0.025 0.000 0.968 191 H CA 0.839 56.899 56.048 0.020 0.000 1.220 191 H CB -2.104 27.668 29.762 0.016 0.000 1.023 191 H HN 0.568 nan 8.280 nan 0.000 0.366 192 A N 1.582 124.458 122.820 0.094 0.000 2.366 192 A HA 0.584 4.904 4.320 0.001 0.000 0.249 192 A C 0.873 178.503 177.584 0.076 0.000 1.084 192 A CA 0.582 52.668 52.037 0.082 0.000 0.794 192 A CB 0.639 19.681 19.000 0.071 0.000 1.034 192 A HN 0.760 nan 8.150 nan 0.000 0.491 193 S N 0.619 116.363 115.700 0.073 0.000 2.556 193 S HA 0.726 5.196 4.470 0.001 0.000 0.271 193 S C -0.875 173.760 174.600 0.058 0.000 1.135 193 S CA -0.964 57.275 58.200 0.064 0.000 0.858 193 S CB 1.629 64.857 63.200 0.046 0.000 1.114 193 S HN 0.873 nan 8.310 nan 0.000 0.468 194 R N 1.500 122.031 120.500 0.052 0.000 2.562 194 R HA 0.558 4.899 4.340 0.001 0.000 0.298 194 R C 0.036 176.318 176.300 -0.030 0.000 0.961 194 R CA -0.265 55.838 56.100 0.006 0.000 0.881 194 R CB 1.916 32.234 30.300 0.031 0.000 1.159 194 R HN 1.026 nan 8.270 nan 0.000 0.450 195 S N 2.353 118.006 115.700 -0.078 0.000 2.600 195 S HA 0.425 4.896 4.470 0.001 0.000 0.265 195 S C 0.305 174.858 174.600 -0.079 0.000 1.325 195 S CA -0.556 57.600 58.200 -0.074 0.000 1.002 195 S CB 1.086 64.227 63.200 -0.097 0.000 0.921 195 S HN 0.694 nan 8.310 nan 0.000 0.554 196 A N 1.216 124.003 122.820 -0.055 0.000 2.462 196 A HA 0.396 4.716 4.320 0.001 0.000 0.243 196 A C 0.171 177.715 177.584 -0.067 0.000 1.076 196 A CA -0.591 51.419 52.037 -0.045 0.000 0.773 196 A CB -0.338 18.647 19.000 -0.025 0.000 1.010 196 A HN 1.028 nan 8.150 nan 0.000 0.493 197 L N 2.793 123.983 121.223 -0.055 0.000 2.654 197 L HA 0.049 4.390 4.340 0.001 0.000 0.271 197 L C 0.664 177.503 176.870 -0.051 0.000 1.169 197 L CA 0.522 55.323 54.840 -0.065 0.000 0.947 197 L CB -0.512 41.531 42.059 -0.026 0.000 1.232 197 L HN 0.720 nan 8.230 nan 0.000 0.486 198 E N 3.939 124.096 120.200 -0.073 0.000 2.422 198 E HA -0.093 4.257 4.350 0.001 0.000 0.260 198 E C 0.681 177.267 176.600 -0.023 0.000 1.108 198 E CA -0.054 56.316 56.400 -0.050 0.000 0.943 198 E CB 0.321 29.981 29.700 -0.066 0.000 0.961 198 E HN 0.644 nan 8.360 nan 0.000 0.443 199 Q N 0.466 120.263 119.800 -0.006 0.000 2.226 199 Q HA -0.144 4.196 4.340 0.001 0.000 0.204 199 Q C 1.957 177.957 176.000 -0.001 0.000 0.975 199 Q CA 1.727 57.544 55.803 0.024 0.000 0.866 199 Q CB -0.107 28.652 28.738 0.035 0.000 0.915 199 Q HN 0.568 nan 8.270 nan 0.000 0.440 200 S N -1.063 114.614 115.700 -0.037 0.000 2.515 200 S HA 0.115 4.585 4.470 0.001 0.000 0.231 200 S C 1.633 176.186 174.600 -0.078 0.000 0.987 200 S CA 0.377 58.533 58.200 -0.073 0.000 0.936 200 S CB 0.048 63.208 63.200 -0.067 0.000 0.766 200 S HN 0.553 nan 8.310 nan 0.000 0.528 201 G N 0.394 109.159 108.800 -0.058 0.000 2.176 201 G HA2 -0.246 3.715 3.960 0.001 0.000 0.253 201 G HA3 -0.246 3.715 3.960 0.001 0.000 0.253 201 G C -0.115 174.717 174.900 -0.113 0.000 0.979 201 G CA 0.138 45.208 45.100 -0.051 0.000 0.641 201 G HN 0.667 nan 8.290 nan 0.000 0.530 202 L N 1.795 122.936 121.223 -0.137 0.000 2.410 202 L HA 0.616 4.957 4.340 0.001 0.000 0.273 202 L C 0.144 176.819 176.870 -0.325 0.000 1.152 202 L CA -0.219 54.492 54.840 -0.215 0.000 0.855 202 L CB 0.331 42.300 42.059 -0.149 0.000 1.129 202 L HN 0.140 nan 8.230 nan 0.000 0.463 203 I N 5.319 125.537 120.570 -0.586 0.000 2.465 203 I HA 0.382 4.552 4.170 0.001 0.000 0.291 203 I C -0.336 175.434 176.117 -0.578 0.000 1.014 203 I CA -0.640 60.241 61.300 -0.697 0.000 1.093 203 I CB 1.668 38.914 38.000 -1.257 0.000 1.267 203 I HN 0.647 nan 8.210 nan 0.000 0.431 204 K N 5.935 126.138 120.400 -0.329 0.000 2.323 204 K HA 0.556 4.876 4.320 0.001 0.000 0.259 204 K C -1.609 174.922 176.600 -0.116 0.000 0.947 204 K CA -0.649 55.531 56.287 -0.179 0.000 0.819 204 K CB 2.017 34.453 32.500 -0.107 0.000 1.109 204 K HN 0.427 nan 8.250 nan 0.000 0.429 205 L N 2.953 124.157 121.223 -0.032 0.000 2.296 205 L HA 0.447 4.787 4.340 0.001 0.000 0.286 205 L C -1.261 175.637 176.870 0.047 0.000 1.023 205 L CA 0.246 55.109 54.840 0.039 0.000 0.812 205 L CB 1.740 43.881 42.059 0.136 0.000 1.223 205 L HN 0.552 nan 8.230 nan 0.000 0.421 206 S N 3.958 119.685 115.700 0.046 0.000 2.482 206 S HA 0.812 5.282 4.470 0.001 0.000 0.303 206 S C -0.819 173.815 174.600 0.058 0.000 1.091 206 S CA -0.549 57.677 58.200 0.042 0.000 1.057 206 S CB 1.833 65.050 63.200 0.028 0.000 1.031 206 S HN 0.702 nan 8.310 nan 0.000 0.485 207 V N 0.776 120.722 119.914 0.055 0.000 2.769 207 V HA 0.798 4.919 4.120 0.001 0.000 0.312 207 V C 0.618 176.746 176.094 0.057 0.000 1.061 207 V CA -0.306 62.032 62.300 0.063 0.000 0.931 207 V CB 1.263 33.123 31.823 0.060 0.000 1.010 207 V HN 0.941 nan 8.190 nan 0.000 0.433 208 T N 0.367 114.966 114.554 0.075 0.000 3.246 208 T HA 0.219 4.570 4.350 0.001 0.000 0.231 208 T C 0.356 175.091 174.700 0.058 0.000 0.986 208 T CA 0.549 62.682 62.100 0.055 0.000 1.340 208 T CB -0.233 68.656 68.868 0.036 0.000 1.063 208 T HN 0.696 nan 8.240 nan 0.000 0.427 209 D N 1.530 121.986 120.400 0.093 0.000 2.264 209 D HA 0.462 5.103 4.640 0.001 0.000 0.249 209 D C -0.061 176.285 176.300 0.077 0.000 1.070 209 D CA -0.378 53.672 54.000 0.083 0.000 0.912 209 D CB 1.268 42.139 40.800 0.119 0.000 1.193 209 D HN 0.346 nan 8.370 nan 0.000 0.427 210 L N 2.950 124.205 121.223 0.052 0.000 2.452 210 L HA 0.212 4.552 4.340 0.001 0.000 0.267 210 L C -1.689 175.204 176.870 0.038 0.000 1.188 210 L CA -1.332 53.532 54.840 0.041 0.000 0.821 210 L CB 0.163 42.240 42.059 0.030 0.000 1.102 210 L HN 0.181 nan 8.230 nan 0.000 0.470 211 P HA 0.077 nan 4.420 nan 0.000 0.274 211 P C -0.338 176.969 177.300 0.012 0.000 1.237 211 P CA -0.464 62.645 63.100 0.015 0.000 0.793 211 P CB 0.836 32.539 31.700 0.005 0.000 0.977 212 Q N 0.030 119.835 119.800 0.008 0.000 2.096 212 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 212 Q C 0.608 176.610 176.000 0.004 0.000 0.982 212 Q CA 1.539 57.346 55.803 0.007 0.000 0.850 212 Q CB 0.040 28.780 28.738 0.004 0.000 0.901 212 Q HN 0.595 nan 8.270 nan 0.000 0.422 213 Q N 0.107 119.907 119.800 0.000 0.000 2.348 213 Q HA 0.276 4.617 4.340 0.001 0.000 0.271 213 Q C -0.862 175.137 176.000 -0.002 0.000 1.067 213 Q CA -0.481 55.321 55.803 -0.002 0.000 0.839 213 Q CB 1.731 30.466 28.738 -0.005 0.000 1.354 213 Q HN 0.096 nan 8.270 nan 0.000 0.447 214 Q N 1.549 121.348 119.800 -0.003 0.000 2.349 214 Q HA -0.066 4.275 4.340 0.001 0.000 0.287 214 Q C -0.880 175.116 176.000 -0.007 0.000 1.044 214 Q CA 0.603 56.404 55.803 -0.003 0.000 0.918 214 Q CB 0.591 29.327 28.738 -0.004 0.000 1.242 214 Q HN 0.375 nan 8.270 nan 0.000 0.405 215 Q N 2.548 122.343 119.800 -0.007 0.000 2.433 215 Q HA 0.511 4.852 4.340 0.001 0.000 0.279 215 Q C -1.272 174.718 176.000 -0.017 0.000 1.105 215 Q CA -0.684 55.111 55.803 -0.013 0.000 0.815 215 Q CB 2.201 30.933 28.738 -0.011 0.000 1.403 215 Q HN 0.545 nan 8.270 nan 0.000 0.435 216 K N 1.166 121.548 120.400 -0.029 0.000 2.378 216 K HA 0.579 4.900 4.320 0.001 0.000 0.252 216 K C -1.145 175.418 176.600 -0.062 0.000 0.931 216 K CA -0.890 55.374 56.287 -0.039 0.000 0.794 216 K CB 1.531 34.004 32.500 -0.046 0.000 1.181 216 K HN 0.187 nan 8.250 nan 0.000 0.425 217 L N 2.451 123.633 121.223 -0.067 0.000 2.349 217 L HA 0.398 4.739 4.340 0.001 0.000 0.278 217 L C -0.613 176.133 176.870 -0.207 0.000 0.996 217 L CA -0.844 53.914 54.840 -0.136 0.000 0.825 217 L CB 1.177 43.211 42.059 -0.040 0.000 1.243 217 L HN 0.736 nan 8.230 nan 0.000 0.412 218 c N 4.281 122.676 118.600 -0.341 0.000 2.417 218 c HA 0.781 5.351 4.570 0.001 0.000 0.324 218 c C -0.749 173.028 174.090 -0.521 0.000 1.240 218 c CA -0.459 55.689 56.329 -0.301 0.000 1.632 218 c CB 0.599 42.998 42.510 -0.184 0.000 2.241 218 c HN 0.662 nan 8.230 nan 0.000 0.499 219 Y N 2.923 123.172 120.300 -0.086 0.000 2.499 219 Y HA 0.660 5.211 4.550 0.000 0.000 0.347 219 Y C 0.302 176.168 175.900 -0.056 0.000 0.987 219 Y CA -0.753 57.328 58.100 -0.032 0.000 1.044 219 Y CB 1.269 39.747 38.460 0.030 0.000 1.245 219 Y HN 0.510 nan 8.280 nan 0.000 0.461 220 R N 1.119 121.717 120.500 0.164 0.000 2.445 220 R HA 0.620 4.961 4.340 0.001 0.000 0.308 220 R C -1.546 174.863 176.300 0.181 0.000 0.961 220 R CA -0.523 55.649 56.100 0.120 0.000 0.862 220 R CB 1.155 31.513 30.300 0.096 0.000 1.144 220 R HN 0.610 nan 8.270 nan 0.000 0.447 221 c N 2.615 121.323 118.600 0.180 0.000 2.285 221 c HA 0.329 4.899 4.570 0.001 0.000 0.335 221 c C 0.191 174.490 174.090 0.348 0.000 1.267 221 c CA -0.528 55.951 56.329 0.250 0.000 1.762 221 c CB -0.184 42.473 42.510 0.244 0.000 2.365 221 c HN 0.715 nan 8.230 nan 0.000 0.527 222 E N 1.908 122.280 120.200 0.287 0.000 2.256 222 E HA 0.369 4.719 4.350 0.001 0.000 0.267 222 E C -0.849 175.774 176.600 0.039 0.000 0.892 222 E CA -0.487 56.051 56.400 0.230 0.000 0.775 222 E CB 1.890 31.667 29.700 0.128 0.000 1.207 222 E HN 0.784 nan 8.360 nan 0.000 0.420 223 D N -0.183 120.079 120.400 -0.230 0.000 2.539 223 D HA 0.018 4.658 4.640 0.001 0.000 0.276 223 D C 0.838 177.046 176.300 -0.154 0.000 1.206 223 D CA -0.417 53.382 54.000 -0.335 0.000 1.081 223 D CB 0.557 40.954 40.800 -0.671 0.000 1.142 223 D HN 0.335 nan 8.370 nan 0.000 0.595 224 S N -1.415 114.203 115.700 -0.136 0.000 2.562 224 S HA -0.020 4.451 4.470 0.001 0.000 0.221 224 S C 1.261 175.825 174.600 -0.060 0.000 0.975 224 S CA 0.181 58.338 58.200 -0.072 0.000 0.918 224 S CB -0.409 62.755 63.200 -0.060 0.000 0.772 224 S HN 0.347 nan 8.310 nan 0.000 0.531 225 S N 1.518 117.169 115.700 -0.082 0.000 2.548 225 S HA 0.125 4.595 4.470 0.001 0.000 0.215 225 S C 0.215 174.801 174.600 -0.024 0.000 0.976 225 S CA 0.045 58.215 58.200 -0.050 0.000 0.908 225 S CB -0.065 63.102 63.200 -0.056 0.000 0.781 225 S HN 0.585 nan 8.310 nan 0.000 0.519 226 Q N -0.091 119.695 119.800 -0.024 0.000 2.493 226 Q HA -0.176 4.165 4.340 0.001 0.000 0.260 226 Q C -0.724 175.310 176.000 0.056 0.000 0.905 226 Q CA 0.829 56.643 55.803 0.019 0.000 1.140 226 Q CB -2.327 26.424 28.738 0.023 0.000 1.435 226 Q HN 0.563 nan 8.270 nan 0.000 0.581 227 K N 0.878 121.308 120.400 0.050 0.000 2.436 227 K HA 0.503 4.824 4.320 0.001 0.000 0.275 227 K C 0.264 177.075 176.600 0.352 0.000 0.999 227 K CA 0.779 57.173 56.287 0.178 0.000 0.980 227 K CB 0.710 33.326 32.500 0.192 0.000 0.919 227 K HN 0.328 nan 8.250 nan 0.000 0.484 228 A N 1.995 125.019 122.820 0.341 0.000 2.386 228 A HA 0.360 4.681 4.320 0.001 0.000 0.311 228 A C -1.113 176.536 177.584 0.110 0.000 1.068 228 A CA -0.770 51.444 52.037 0.296 0.000 0.743 228 A CB 1.439 20.529 19.000 0.150 0.000 1.258 228 A HN 0.843 nan 8.150 nan 0.000 0.429 229 c N 2.344 120.926 118.600 -0.029 0.000 2.307 229 c HA 0.609 5.179 4.570 0.001 0.000 0.340 229 c C 0.128 174.184 174.090 -0.057 0.000 1.275 229 c CA -0.526 55.710 56.329 -0.156 0.000 1.811 229 c CB -0.490 41.834 42.510 -0.309 0.000 2.372 229 c HN 0.788 nan 8.230 nan 0.000 0.531 230 K N 4.136 124.484 120.400 -0.087 0.000 2.159 230 K HA 0.652 4.972 4.320 0.001 0.000 0.266 230 K C -1.096 175.404 176.600 -0.166 0.000 0.975 230 K CA -0.470 55.758 56.287 -0.100 0.000 0.865 230 K CB 1.740 34.179 32.500 -0.101 0.000 1.087 230 K HN 0.513 nan 8.250 nan 0.000 0.446 231 V N 4.354 124.144 119.914 -0.206 0.000 2.407 231 V HA 0.276 4.397 4.120 0.001 0.000 0.291 231 V C -1.054 174.918 176.094 -0.203 0.000 1.018 231 V CA -0.907 61.201 62.300 -0.319 0.000 0.842 231 V CB 1.268 32.616 31.823 -0.793 0.000 0.996 231 V HN 0.508 nan 8.190 nan 0.000 0.426 232 L N 7.014 128.142 121.223 -0.159 0.000 2.319 232 L HA 0.678 5.019 4.340 0.001 0.000 0.281 232 L C -0.460 176.370 176.870 -0.067 0.000 1.005 232 L CA -0.077 54.700 54.840 -0.106 0.000 0.828 232 L CB 1.784 43.781 42.059 -0.104 0.000 1.227 232 L HN 0.453 nan 8.230 nan 0.000 0.415 233 V N 3.737 123.634 119.914 -0.028 0.000 2.370 233 V HA 0.468 4.589 4.120 0.001 0.000 0.283 233 V C 0.282 176.378 176.094 0.003 0.000 1.023 233 V CA -0.553 61.755 62.300 0.013 0.000 0.857 233 V CB 1.390 33.262 31.823 0.081 0.000 0.985 233 V HN 0.782 nan 8.190 nan 0.000 0.443 234 T N 4.828 119.382 114.554 0.001 0.000 2.771 234 T HA 0.465 4.815 4.350 0.001 0.000 0.291 234 T C -0.110 174.598 174.700 0.012 0.000 0.954 234 T CA -0.209 61.891 62.100 -0.001 0.000 1.045 234 T CB 1.241 70.105 68.868 -0.008 0.000 0.917 234 T HN 0.387 nan 8.240 nan 0.000 0.484 235 V N 3.156 123.077 119.914 0.012 0.000 2.357 235 V HA 0.607 4.728 4.120 0.001 0.000 0.284 235 V C 0.872 176.974 176.094 0.013 0.000 1.018 235 V CA -0.998 61.314 62.300 0.019 0.000 0.841 235 V CB 0.901 32.739 31.823 0.025 0.000 0.991 235 V HN 1.153 nan 8.190 nan 0.000 0.437 236 S N 3.513 119.222 115.700 0.015 0.000 2.572 236 S HA 0.647 5.118 4.470 0.001 0.000 0.279 236 S C 0.634 175.241 174.600 0.012 0.000 1.341 236 S CA 0.227 58.433 58.200 0.011 0.000 1.043 236 S CB 0.410 63.617 63.200 0.012 0.000 0.887 236 S HN 1.333 nan 8.310 nan 0.000 0.516 237 A N 1.771 124.596 122.820 0.008 0.000 2.407 237 A HA 0.654 4.974 4.320 0.001 0.000 0.248 237 A C 1.086 178.677 177.584 0.012 0.000 1.082 237 A CA 0.312 52.355 52.037 0.009 0.000 0.785 237 A CB -0.724 18.279 19.000 0.005 0.000 1.020 237 A HN 1.687 nan 8.150 nan 0.000 0.489 238 S N 0.000 115.708 115.700 0.014 0.000 2.498 238 S HA 0.000 4.470 4.470 0.001 0.000 0.327 238 S CA 0.000 58.209 58.200 0.015 0.000 1.107 238 S CB 0.000 63.212 63.200 0.020 0.000 0.593 238 S HN 0.000 nan 8.310 nan 0.000 0.517