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 3i1m_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.340 176.300 0.066 0.000 1.140 8 M CA 0.000 55.323 55.300 0.039 0.000 0.988 8 M CB 0.000 32.614 32.600 0.023 0.000 1.302 9 L N 4.797 126.056 121.223 0.060 0.000 2.433 9 L HA 0.124 4.464 4.340 -0.000 0.000 0.275 9 L C 0.861 177.775 176.870 0.073 0.000 1.128 9 L CA 0.477 55.366 54.840 0.083 0.000 0.875 9 L CB 0.521 42.622 42.059 0.070 0.000 1.171 9 L HN 0.356 nan 8.230 nan 0.000 0.463 10 K N 3.678 124.128 120.400 0.084 0.000 2.355 10 K HA 0.351 4.671 4.320 -0.000 0.000 0.198 10 K C 0.459 177.090 176.600 0.051 0.000 1.039 10 K CA -0.070 56.246 56.287 0.047 0.000 1.075 10 K CB 0.405 32.914 32.500 0.015 0.000 0.870 10 K HN 0.527 nan 8.250 nan 0.000 0.540 11 A N 1.615 124.494 122.820 0.097 0.000 2.492 11 A HA 0.408 4.728 4.320 -0.000 0.000 0.254 11 A C 1.183 178.830 177.584 0.105 0.000 1.091 11 A CA 0.152 52.265 52.037 0.127 0.000 0.768 11 A CB 0.320 19.482 19.000 0.270 0.000 1.028 11 A HN 0.377 nan 8.150 nan 0.000 0.498 12 G N 1.107 109.953 108.800 0.077 0.000 2.551 12 G HA2 0.326 4.286 3.960 -0.000 0.000 0.214 12 G HA3 0.326 4.286 3.960 -0.000 0.000 0.214 12 G C 0.341 175.278 174.900 0.061 0.000 1.250 12 G CA 1.241 46.374 45.100 0.054 0.000 0.825 12 G HN 1.754 nan 8.290 nan 0.000 0.549 13 V N -2.008 117.934 119.914 0.047 0.000 2.624 13 V HA 0.601 4.721 4.120 -0.000 0.000 0.294 13 V C -0.718 175.335 176.094 -0.069 0.000 1.077 13 V CA -0.556 61.727 62.300 -0.027 0.000 0.905 13 V CB 1.197 32.971 31.823 -0.082 0.000 1.025 13 V HN 0.810 nan 8.190 nan 0.000 0.440 14 H N 4.943 123.863 119.070 -0.251 0.000 3.407 14 H HA 0.122 4.678 4.556 -0.000 0.000 0.222 14 H C 0.432 175.638 175.328 -0.202 0.000 1.357 14 H CA -0.058 55.803 56.048 -0.312 0.000 1.145 14 H CB -0.528 29.155 29.762 -0.133 0.000 2.622 14 H HN 0.657 nan 8.280 nan 0.000 0.556 15 F N 1.631 121.437 119.950 -0.241 0.000 2.257 15 F HA 0.153 4.680 4.527 -0.000 0.000 0.302 15 F C 1.127 176.822 175.800 -0.176 0.000 1.056 15 F CA 1.056 58.931 58.000 -0.208 0.000 1.353 15 F CB -1.110 37.854 39.000 -0.060 0.000 1.064 15 F HN 0.552 nan 8.300 nan 0.000 0.520 16 G N 0.971 109.929 108.800 0.263 0.000 3.383 16 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.685 16 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.685 16 G C -0.221 174.849 174.900 0.283 0.000 1.104 16 G CA -0.442 44.750 45.100 0.152 0.000 0.957 16 G HN 0.660 nan 8.290 nan 0.000 0.461 17 H N 1.162 120.420 119.070 0.314 0.000 1.870 17 H HA 0.377 4.933 4.556 -0.000 0.000 0.330 17 H C 1.309 176.753 175.328 0.195 0.000 2.045 17 H CA 1.044 57.247 56.048 0.259 0.000 1.345 17 H CB -0.075 29.793 29.762 0.178 0.000 1.645 17 H HN 0.909 nan 8.280 nan 0.000 0.487 18 Q N -1.417 118.573 119.800 0.316 0.000 3.220 18 Q HA -0.187 4.153 4.340 -0.000 0.000 0.026 18 Q C 0.554 176.717 176.000 0.273 0.000 1.702 18 Q CA 1.097 57.048 55.803 0.248 0.000 0.246 18 Q CB -0.432 28.429 28.738 0.205 0.000 0.584 18 Q HN 0.830 nan 8.270 nan 0.000 0.322 19 T N 0.834 115.559 114.554 0.285 0.000 3.587 19 T HA 0.216 4.566 4.350 -0.000 0.000 0.221 19 T C 1.042 175.765 174.700 0.039 0.000 0.921 19 T CA 0.564 62.701 62.100 0.062 0.000 1.426 19 T CB 0.327 69.187 68.868 -0.013 0.000 1.340 19 T HN 0.370 nan 8.240 nan 0.000 0.423 20 R N 0.045 120.558 120.500 0.021 0.000 0.587 20 R HA 0.202 4.541 4.340 -0.000 0.000 0.048 20 R C 1.588 178.061 176.300 0.288 0.000 0.448 20 R CA 1.249 57.298 56.100 -0.084 0.000 2.164 20 R CB -1.515 28.525 30.300 -0.433 0.000 0.482 20 R HN 0.718 nan 8.270 nan 0.000 0.806 21 Y N -0.532 119.955 120.300 0.313 0.000 2.707 21 Y HA -0.426 4.124 4.550 -0.000 0.000 0.479 21 Y C 0.716 176.827 175.900 0.352 0.000 1.053 21 Y CA 2.028 60.286 58.100 0.264 0.000 3.013 21 Y CB -1.753 36.821 38.460 0.190 0.000 1.058 21 Y HN 0.779 nan 8.280 nan 0.000 0.599 22 W N 2.900 124.398 121.300 0.330 0.000 4.569 22 W HA -0.261 4.399 4.660 -0.000 0.000 0.435 22 W C -0.331 176.255 176.519 0.112 0.000 1.802 22 W CA 0.418 57.884 57.345 0.202 0.000 0.727 22 W CB -1.393 28.217 29.460 0.250 0.000 2.888 22 W HN 0.692 nan 8.180 nan 0.000 0.877 23 N N 5.155 123.746 118.700 -0.183 0.000 2.394 23 N HA -0.019 4.721 4.740 -0.000 0.000 0.277 23 N C -1.080 174.050 175.510 -0.634 0.000 1.346 23 N CA 0.051 52.885 53.050 -0.360 0.000 0.910 23 N CB 0.631 39.014 38.487 -0.174 0.000 1.201 23 N HN 0.198 nan 8.380 nan 0.000 0.488 24 P HA -0.123 nan 4.420 nan 0.000 0.224 24 P C 0.515 177.510 177.300 -0.509 0.000 1.142 24 P CA 1.236 63.449 63.100 -1.479 0.000 0.778 24 P CB 0.194 31.287 31.700 -1.011 0.000 0.764 25 K N -1.574 118.644 120.400 -0.303 0.000 2.515 25 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 25 K C 1.353 177.959 176.600 0.010 0.000 1.038 25 K CA 0.651 56.875 56.287 -0.105 0.000 0.967 25 K CB -0.324 32.117 32.500 -0.098 0.000 0.780 25 K HN 0.152 nan 8.250 nan 0.000 0.483 26 M N 0.597 120.202 119.600 0.008 0.000 2.637 26 M HA 0.063 4.543 4.480 -0.000 0.000 0.286 26 M C 1.214 177.715 176.300 0.335 0.000 1.246 26 M CA 0.250 55.641 55.300 0.152 0.000 0.978 26 M CB 0.246 32.889 32.600 0.071 0.000 1.417 26 M HN -0.140 nan 8.290 nan 0.000 0.487 27 K N 0.776 121.376 120.400 0.332 0.000 2.007 27 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 27 K C -1.203 175.527 176.600 0.217 0.000 1.047 27 K CA 1.042 57.531 56.287 0.337 0.000 0.937 27 K CB -0.836 31.861 32.500 0.330 0.000 0.718 27 K HN 0.180 nan 8.250 nan 0.000 0.438 28 P HA -0.086 nan 4.420 nan 0.000 0.242 28 P C -0.278 176.750 177.300 -0.452 0.000 1.198 28 P CA 1.003 63.999 63.100 -0.174 0.000 0.756 28 P CB -0.210 31.304 31.700 -0.310 0.000 0.911 29 F N -2.654 117.339 119.950 0.072 0.000 2.772 29 F HA 0.342 4.869 4.527 -0.000 0.000 0.316 29 F C 0.881 176.736 175.800 0.091 0.000 1.114 29 F CA -0.395 57.649 58.000 0.074 0.000 1.191 29 F CB 0.502 39.541 39.000 0.065 0.000 1.065 29 F HN -0.175 nan 8.300 nan 0.000 0.534 30 I N -0.793 119.908 120.570 0.219 0.000 2.982 30 I HA 0.352 4.522 4.170 -0.000 0.000 0.312 30 I C 0.018 176.265 176.117 0.217 0.000 1.041 30 I CA -0.608 60.793 61.300 0.169 0.000 1.053 30 I CB 2.276 40.303 38.000 0.046 0.000 1.248 30 I HN 0.140 nan 8.210 nan 0.000 0.471 31 F N 1.840 121.801 119.950 0.018 0.000 2.596 31 F HA 0.401 4.928 4.527 -0.000 0.000 0.397 31 F C 0.372 176.176 175.800 0.007 0.000 0.823 31 F CA 0.182 58.187 58.000 0.009 0.000 0.955 31 F CB -0.141 38.869 39.000 0.016 0.000 1.061 31 F HN 0.348 nan 8.300 nan 0.000 0.604 32 G N 1.063 109.728 108.800 -0.226 0.000 2.528 32 G HA2 0.543 4.503 3.960 -0.000 0.000 0.289 32 G HA3 0.543 4.503 3.960 -0.000 0.000 0.289 32 G C -0.360 174.435 174.900 -0.175 0.000 1.192 32 G CA -0.214 44.685 45.100 -0.334 0.000 0.921 32 G HN 1.098 nan 8.290 nan 0.000 0.512 33 A N 0.365 123.070 122.820 -0.192 0.000 2.948 33 A HA 0.476 4.796 4.320 -0.000 0.000 0.220 33 A C -0.056 177.421 177.584 -0.178 0.000 1.392 33 A CA -0.427 51.513 52.037 -0.160 0.000 1.430 33 A CB -0.204 18.697 19.000 -0.165 0.000 1.161 33 A HN 0.620 nan 8.150 nan 0.000 0.840 34 R N 0.434 120.829 120.500 -0.176 0.000 2.750 34 R HA 0.561 4.901 4.340 -0.000 0.000 0.281 34 R C 0.135 176.337 176.300 -0.164 0.000 0.972 34 R CA -0.345 55.659 56.100 -0.159 0.000 0.912 34 R CB 0.837 31.049 30.300 -0.146 0.000 1.187 34 R HN 0.336 nan 8.270 nan 0.000 0.464 35 N N 2.153 120.772 118.700 -0.136 0.000 2.818 35 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 35 N C -1.303 174.129 175.510 -0.130 0.000 1.108 35 N CA 1.164 54.139 53.050 -0.125 0.000 0.745 35 N CB -0.421 37.980 38.487 -0.143 0.000 1.104 35 N HN 0.740 nan 8.380 nan 0.000 0.557 36 K N -2.258 118.055 120.400 -0.144 0.000 3.244 36 K HA -0.155 4.165 4.320 -0.000 0.000 0.270 36 K C -0.595 175.890 176.600 -0.193 0.000 1.016 36 K CA 1.136 57.327 56.287 -0.159 0.000 0.754 36 K CB -1.988 30.445 32.500 -0.112 0.000 1.326 36 K HN 0.784 nan 8.250 nan 0.000 0.465 37 V N 0.702 120.459 119.914 -0.261 0.000 2.848 37 V HA 0.199 4.319 4.120 -0.000 0.000 0.252 37 V C -0.702 175.229 176.094 -0.271 0.000 1.760 37 V CA -0.868 61.251 62.300 -0.301 0.000 0.901 37 V CB 1.392 33.129 31.823 -0.145 0.000 1.324 37 V HN 0.526 nan 8.190 nan 0.000 0.464 38 H N 6.082 125.094 119.070 -0.095 0.000 2.495 38 H HA 0.704 5.260 4.556 -0.000 0.000 0.350 38 H C -0.741 174.561 175.328 -0.044 0.000 1.202 38 H CA -0.988 54.996 56.048 -0.107 0.000 1.322 38 H CB 1.636 31.317 29.762 -0.135 0.000 1.544 38 H HN 0.519 nan 8.280 nan 0.000 0.565 39 I N 2.530 123.174 120.570 0.123 0.000 2.412 39 I HA 0.061 4.231 4.170 -0.000 0.000 0.296 39 I C 1.727 177.960 176.117 0.194 0.000 0.987 39 I CA -0.877 60.507 61.300 0.140 0.000 1.180 39 I CB 1.017 39.103 38.000 0.143 0.000 1.340 39 I HN 0.741 nan 8.210 nan 0.000 0.455 40 I N 2.981 123.657 120.570 0.178 0.000 2.222 40 I HA -0.074 4.096 4.170 -0.000 0.000 0.178 40 I C 0.566 176.817 176.117 0.223 0.000 1.004 40 I CA 0.818 62.225 61.300 0.179 0.000 1.334 40 I CB -0.238 37.839 38.000 0.128 0.000 1.097 40 I HN 0.807 nan 8.210 nan 0.000 0.406 41 N N -1.021 117.777 118.700 0.162 0.000 5.837 41 N HA 0.051 4.791 4.740 -0.000 0.000 0.135 41 N C -0.029 175.503 175.510 0.037 0.000 0.998 41 N CA -0.132 52.968 53.050 0.084 0.000 1.161 41 N CB 0.647 39.189 38.487 0.091 0.000 1.475 41 N HN 0.556 nan 8.380 nan 0.000 1.103 42 L N 3.849 125.051 121.223 -0.035 0.000 1.957 42 L HA -0.097 4.243 4.340 -0.000 0.000 0.228 42 L C 0.965 177.843 176.870 0.013 0.000 1.086 42 L CA 2.053 56.895 54.840 0.004 0.000 0.796 42 L CB -0.491 41.538 42.059 -0.050 0.000 0.900 42 L HN 0.679 nan 8.230 nan 0.000 0.439 43 E N -0.930 119.234 120.200 -0.060 0.000 2.330 43 E HA -0.034 4.316 4.350 -0.000 0.000 0.210 43 E C 0.593 177.172 176.600 -0.035 0.000 1.256 43 E CA 0.005 56.376 56.400 -0.048 0.000 1.346 43 E CB 0.069 29.720 29.700 -0.082 0.000 1.308 43 E HN 0.303 nan 8.360 nan 0.000 0.441 44 K N -1.529 118.880 120.400 0.014 0.000 2.608 44 K HA 0.110 4.430 4.320 -0.000 0.000 0.214 44 K C 1.137 177.824 176.600 0.145 0.000 1.469 44 K CA 0.420 56.729 56.287 0.037 0.000 1.012 44 K CB 0.444 32.944 32.500 0.001 0.000 1.211 44 K HN -0.038 nan 8.250 nan 0.000 0.627 45 T N -0.437 114.218 114.554 0.169 0.000 2.983 45 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 45 T C 1.574 176.433 174.700 0.265 0.000 1.037 45 T CA 1.027 63.277 62.100 0.251 0.000 1.142 45 T CB 0.072 69.122 68.868 0.303 0.000 0.876 45 T HN -0.131 nan 8.240 nan 0.000 0.455 46 V N 2.597 122.622 119.914 0.186 0.000 2.216 46 V HA -0.083 4.037 4.120 -0.000 0.000 0.242 46 V C -0.709 175.105 176.094 -0.467 0.000 1.042 46 V CA 1.693 64.045 62.300 0.087 0.000 0.991 46 V CB -1.536 30.344 31.823 0.095 0.000 0.633 46 V HN 0.293 nan 8.190 nan 0.000 0.449 47 P HA -0.194 nan 4.420 nan 0.000 0.218 47 P C 1.746 178.858 177.300 -0.312 0.000 1.146 47 P CA 1.415 64.302 63.100 -0.354 0.000 0.813 47 P CB -0.161 31.444 31.700 -0.159 0.000 0.778 48 M N -0.238 119.278 119.600 -0.140 0.000 2.106 48 M HA -0.181 4.299 4.480 -0.000 0.000 0.259 48 M C 1.447 177.789 176.300 0.070 0.000 1.068 48 M CA 1.918 57.239 55.300 0.036 0.000 1.100 48 M CB -1.160 31.547 32.600 0.179 0.000 1.351 48 M HN 0.000 nan 8.290 nan 0.000 0.404 49 F N -1.113 118.933 119.950 0.161 0.000 2.804 49 F HA 0.206 4.733 4.527 -0.000 0.000 0.303 49 F C 1.547 177.413 175.800 0.110 0.000 1.154 49 F CA 0.038 58.140 58.000 0.170 0.000 1.401 49 F CB -1.875 37.310 39.000 0.309 0.000 1.106 49 F HN 0.222 nan 8.300 nan 0.000 0.568 50 N N 2.298 120.925 118.700 -0.122 0.000 1.997 50 N HA -0.305 4.435 4.740 -0.000 0.000 0.198 50 N C 1.947 177.486 175.510 0.048 0.000 1.063 50 N CA 2.182 55.212 53.050 -0.034 0.000 0.860 50 N CB -0.635 37.787 38.487 -0.108 0.000 1.063 50 N HN 0.636 nan 8.380 nan 0.000 0.424 51 E N 0.087 120.303 120.200 0.028 0.000 2.233 51 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 51 E C 1.584 178.055 176.600 -0.214 0.000 1.004 51 E CA 1.202 57.607 56.400 0.009 0.000 0.819 51 E CB -0.103 29.679 29.700 0.136 0.000 0.738 51 E HN 0.475 nan 8.360 nan 0.000 0.478 52 A N 1.046 123.785 122.820 -0.134 0.000 1.833 52 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 52 A C 1.956 179.544 177.584 0.006 0.000 1.275 52 A CA 0.868 52.764 52.037 -0.236 0.000 0.602 52 A CB -0.808 18.305 19.000 0.189 0.000 0.929 52 A HN 0.293 nan 8.150 nan 0.000 0.462 53 L N -0.240 121.094 121.223 0.185 0.000 2.357 53 L HA -0.234 4.106 4.340 -0.000 0.000 0.220 53 L C 2.721 179.612 176.870 0.034 0.000 1.123 53 L CA 1.778 56.681 54.840 0.105 0.000 0.782 53 L CB -1.998 40.129 42.059 0.112 0.000 0.910 53 L HN 0.566 nan 8.230 nan 0.000 0.442 54 A N -0.220 122.617 122.820 0.028 0.000 1.831 54 A HA -0.099 4.221 4.320 -0.000 0.000 0.213 54 A C 2.068 179.650 177.584 -0.004 0.000 1.223 54 A CA 0.704 52.747 52.037 0.009 0.000 0.604 54 A CB -0.335 18.674 19.000 0.015 0.000 0.878 54 A HN 0.290 nan 8.150 nan 0.000 0.450 55 E N 0.347 120.535 120.200 -0.020 0.000 2.333 55 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 55 E C 1.848 178.492 176.600 0.074 0.000 1.007 55 E CA 0.442 56.864 56.400 0.036 0.000 0.845 55 E CB -0.333 29.408 29.700 0.067 0.000 0.766 55 E HN 0.542 nan 8.360 nan 0.000 0.507 56 L N 0.865 122.105 121.223 0.030 0.000 2.027 56 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 56 L C 0.618 177.403 176.870 -0.141 0.000 1.074 56 L CA 1.478 56.234 54.840 -0.141 0.000 0.745 56 L CB -0.562 41.392 42.059 -0.175 0.000 0.898 56 L HN -0.030 nan 8.230 nan 0.000 0.433 57 N N 0.432 119.088 118.700 -0.074 0.000 2.918 57 N HA 0.025 4.765 4.740 -0.000 0.000 0.247 57 N C 0.723 176.215 175.510 -0.029 0.000 1.117 57 N CA -0.061 52.953 53.050 -0.061 0.000 1.005 57 N CB 0.133 38.589 38.487 -0.051 0.000 1.297 57 N HN 0.196 nan 8.380 nan 0.000 0.513 58 K N 2.636 123.021 120.400 -0.025 0.000 1.992 58 K HA -0.047 4.273 4.320 -0.000 0.000 0.130 58 K C 1.052 177.652 176.600 0.001 0.000 2.094 58 K CA 0.312 56.598 56.287 -0.002 0.000 1.087 58 K CB -0.401 32.110 32.500 0.018 0.000 2.189 58 K HN 0.391 nan 8.250 nan 0.000 0.437 59 I N 0.056 120.620 120.570 -0.011 0.000 2.315 59 I HA 0.127 4.297 4.170 -0.000 0.000 0.248 59 I C 2.009 178.114 176.117 -0.021 0.000 1.117 59 I CA 1.858 63.152 61.300 -0.010 0.000 1.404 59 I CB -0.593 37.387 38.000 -0.033 0.000 1.071 59 I HN 0.064 nan 8.210 nan 0.000 0.419 60 A N 0.349 123.147 122.820 -0.037 0.000 2.014 60 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 60 A C 2.325 179.899 177.584 -0.017 0.000 1.163 60 A CA 1.492 53.511 52.037 -0.030 0.000 0.652 60 A CB -0.900 18.074 19.000 -0.044 0.000 0.808 60 A HN 0.509 nan 8.150 nan 0.000 0.449 61 S N 0.114 115.806 115.700 -0.014 0.000 2.344 61 S HA -0.132 4.338 4.470 -0.000 0.000 0.217 61 S C 1.611 176.210 174.600 -0.002 0.000 1.033 61 S CA 1.148 59.343 58.200 -0.007 0.000 1.017 61 S CB -0.322 62.876 63.200 -0.004 0.000 0.941 61 S HN 0.599 nan 8.310 nan 0.000 0.430 62 R N 1.705 122.206 120.500 0.003 0.000 2.858 62 R HA 0.097 4.437 4.340 -0.000 0.000 0.228 62 R C -0.304 175.999 176.300 0.004 0.000 1.471 62 R CA 0.004 56.107 56.100 0.005 0.000 1.342 62 R CB -0.285 30.020 30.300 0.010 0.000 1.152 62 R HN 0.122 nan 8.270 nan 0.000 0.521 63 K N 0.768 121.169 120.400 0.002 0.000 5.778 63 K HA -0.168 4.152 4.320 -0.000 0.000 0.585 63 K C -1.141 175.465 176.600 0.009 0.000 1.547 63 K CA 1.161 57.451 56.287 0.006 0.000 1.421 63 K CB -0.991 31.515 32.500 0.009 0.000 1.834 63 K HN 0.564 nan 8.250 nan 0.000 0.313 64 G N 3.231 112.037 108.800 0.010 0.000 2.746 64 G HA2 0.518 4.478 3.960 -0.000 0.000 0.297 64 G HA3 0.518 4.478 3.960 -0.000 0.000 0.297 64 G C -1.111 173.807 174.900 0.030 0.000 1.426 64 G CA -0.933 44.175 45.100 0.014 0.000 0.989 64 G HN 0.319 nan 8.290 nan 0.000 0.520 65 K N 0.548 120.984 120.400 0.060 0.000 2.120 65 K HA 0.517 4.836 4.320 -0.000 0.000 0.245 65 K C 0.738 177.375 176.600 0.062 0.000 1.024 65 K CA -0.595 55.774 56.287 0.136 0.000 0.906 65 K CB 1.176 33.808 32.500 0.220 0.000 1.051 65 K HN 0.245 nan 8.250 nan 0.000 0.491 66 I N -0.028 120.587 120.570 0.075 0.000 3.393 66 I HA 0.185 4.355 4.170 -0.000 0.000 0.250 66 I C 0.281 176.366 176.117 -0.053 0.000 1.122 66 I CA 0.131 61.370 61.300 -0.101 0.000 1.484 66 I CB -0.238 37.562 38.000 -0.334 0.000 1.468 66 I HN 0.548 nan 8.210 nan 0.000 0.461 67 L N 2.206 123.473 121.223 0.075 0.000 2.648 67 L HA -0.235 4.105 4.340 -0.000 0.000 0.643 67 L C -1.591 175.355 176.870 0.127 0.000 1.007 67 L CA -0.167 54.809 54.840 0.226 0.000 1.346 67 L CB -0.720 41.472 42.059 0.222 0.000 1.929 67 L HN 0.059 nan 8.230 nan 0.000 0.915 68 F N 4.793 124.946 119.950 0.338 0.000 2.405 68 F HA 0.376 4.903 4.527 -0.000 0.000 0.358 68 F C 0.760 176.749 175.800 0.316 0.000 1.151 68 F CA -0.551 57.678 58.000 0.381 0.000 1.161 68 F CB 0.951 40.163 39.000 0.353 0.000 1.245 68 F HN 0.045 nan 8.300 nan 0.000 0.545 69 V N 2.879 123.018 119.914 0.375 0.000 2.498 69 V HA 0.676 4.796 4.120 -0.000 0.000 0.279 69 V C 0.508 176.743 176.094 0.236 0.000 1.048 69 V CA -0.456 62.028 62.300 0.306 0.000 0.967 69 V CB 1.053 33.046 31.823 0.283 0.000 0.988 69 V HN 0.881 nan 8.190 nan 0.000 0.473 70 G N 2.937 111.865 108.800 0.214 0.000 2.182 70 G HA2 0.454 4.414 3.960 -0.000 0.000 0.293 70 G HA3 0.454 4.414 3.960 -0.000 0.000 0.293 70 G C -0.395 174.575 174.900 0.116 0.000 1.409 70 G CA -0.302 44.891 45.100 0.155 0.000 1.153 70 G HN 0.618 nan 8.290 nan 0.000 0.586 71 T N 1.125 115.774 114.554 0.158 0.000 3.367 71 T HA 0.499 4.849 4.350 -0.000 0.000 0.330 71 T C 0.373 175.118 174.700 0.076 0.000 1.269 71 T CA 0.068 62.263 62.100 0.157 0.000 0.912 71 T CB 0.069 69.128 68.868 0.318 0.000 2.087 71 T HN 1.308 nan 8.240 nan 0.000 0.562 72 K N 0.425 120.902 120.400 0.127 0.000 6.478 72 K HA -0.218 4.102 4.320 -0.000 0.000 0.706 72 K C -0.558 176.033 176.600 -0.014 0.000 2.136 72 K CA 0.260 56.557 56.287 0.017 0.000 1.616 72 K CB -0.625 31.782 32.500 -0.156 0.000 1.834 72 K HN 0.507 nan 8.250 nan 0.000 0.304 73 R N 3.140 123.652 120.500 0.020 0.000 4.828 73 R HA 0.096 4.436 4.340 -0.000 0.000 0.167 73 R C 0.582 176.885 176.300 0.005 0.000 2.071 73 R CA 1.039 57.146 56.100 0.011 0.000 1.630 73 R CB -0.503 29.856 30.300 0.098 0.000 1.359 73 R HN 0.657 nan 8.270 nan 0.000 0.834 74 A N -0.117 122.693 122.820 -0.017 0.000 2.504 74 A HA 0.561 4.881 4.320 -0.000 0.000 0.263 74 A C 0.447 178.024 177.584 -0.011 0.000 0.885 74 A CA 0.103 52.134 52.037 -0.011 0.000 1.086 74 A CB 0.510 19.499 19.000 -0.019 0.000 1.203 74 A HN 0.443 nan 8.150 nan 0.000 0.496 75 A N -0.639 122.172 122.820 -0.015 0.000 2.389 75 A HA 0.287 4.607 4.320 -0.000 0.000 0.220 75 A C 1.545 179.126 177.584 -0.006 0.000 2.863 75 A CA 1.083 53.118 52.037 -0.003 0.000 1.586 75 A CB -1.338 17.666 19.000 0.005 0.000 0.250 75 A HN 1.266 nan 8.150 nan 0.000 0.567 76 S N 1.642 117.318 115.700 -0.040 0.000 2.344 76 S HA -0.262 4.208 4.470 -0.000 0.000 0.217 76 S C 1.664 176.263 174.600 -0.002 0.000 1.033 76 S CA 1.623 59.779 58.200 -0.073 0.000 1.017 76 S CB -0.804 62.245 63.200 -0.251 0.000 0.941 76 S HN 0.883 nan 8.310 nan 0.000 0.430 77 E N 1.796 122.002 120.200 0.011 0.000 2.478 77 E HA 0.187 4.537 4.350 -0.000 0.000 0.198 77 E C 1.556 178.178 176.600 0.035 0.000 1.046 77 E CA 0.585 57.019 56.400 0.057 0.000 0.870 77 E CB -0.358 29.378 29.700 0.059 0.000 0.818 77 E HN 0.664 nan 8.360 nan 0.000 0.527 78 A N 0.757 123.589 122.820 0.019 0.000 2.259 78 A HA 0.160 4.480 4.320 -0.000 0.000 0.208 78 A C 1.680 179.265 177.584 0.002 0.000 1.201 78 A CA 0.274 52.313 52.037 0.004 0.000 0.824 78 A CB 0.158 19.160 19.000 0.005 0.000 0.838 78 A HN 0.222 nan 8.150 nan 0.000 0.485 79 V N -1.108 118.826 119.914 0.034 0.000 3.484 79 V HA 0.117 4.236 4.120 -0.000 0.000 0.252 79 V C 1.130 177.267 176.094 0.073 0.000 1.282 79 V CA 0.391 62.718 62.300 0.045 0.000 1.104 79 V CB -0.110 31.792 31.823 0.131 0.000 0.868 79 V HN 0.483 nan 8.190 nan 0.000 0.457 80 K N 2.266 122.767 120.400 0.169 0.000 2.083 80 K HA 0.079 4.399 4.320 -0.000 0.000 0.246 80 K C -0.238 176.325 176.600 -0.061 0.000 1.160 80 K CA 0.444 56.812 56.287 0.135 0.000 1.060 80 K CB -0.235 32.463 32.500 0.330 0.000 1.417 80 K HN 0.692 nan 8.250 nan 0.000 0.329 81 D N 1.644 121.943 120.400 -0.169 0.000 3.208 81 D HA 0.062 4.702 4.640 -0.000 0.000 0.138 81 D C 0.622 176.791 176.300 -0.218 0.000 1.289 81 D CA -0.249 53.650 54.000 -0.168 0.000 1.530 81 D CB -0.308 40.401 40.800 -0.151 0.000 1.601 81 D HN 0.077 nan 8.370 nan 0.000 0.238 82 A N -0.215 122.461 122.820 -0.241 0.000 2.275 82 A HA 0.633 4.953 4.320 -0.000 0.000 0.212 82 A C 1.693 179.072 177.584 -0.342 0.000 1.201 82 A CA 0.914 52.805 52.037 -0.243 0.000 0.843 82 A CB -0.691 18.192 19.000 -0.195 0.000 0.873 82 A HN 0.466 nan 8.150 nan 0.000 0.492 83 A N -0.733 121.784 122.820 -0.505 0.000 2.072 83 A HA 0.262 4.582 4.320 -0.000 0.000 0.216 83 A C 1.083 178.443 177.584 -0.372 0.000 1.156 83 A CA 0.545 52.151 52.037 -0.719 0.000 0.701 83 A CB -0.257 18.076 19.000 -1.110 0.000 0.816 83 A HN 0.684 nan 8.150 nan 0.000 0.458 84 L N 1.208 122.176 121.223 -0.425 0.000 2.466 84 L HA 0.366 4.706 4.340 -0.000 0.000 0.248 84 L C 0.743 177.421 176.870 -0.321 0.000 1.240 84 L CA 0.839 55.385 54.840 -0.490 0.000 1.180 84 L CB -0.027 41.692 42.059 -0.565 0.000 1.413 84 L HN 0.302 nan 8.230 nan 0.000 0.406 85 S N -0.435 115.102 115.700 -0.272 0.000 3.770 85 S HA 0.217 4.687 4.470 -0.000 0.000 0.238 85 S C 0.793 175.282 174.600 -0.185 0.000 1.143 85 S CA 0.306 58.385 58.200 -0.200 0.000 0.869 85 S CB -0.254 62.848 63.200 -0.163 0.000 1.057 85 S HN 0.493 nan 8.310 nan 0.000 0.507 86 C N 3.300 122.498 119.300 -0.170 0.000 2.446 86 C HA 0.610 5.070 4.460 -0.000 0.000 0.386 86 C C 1.668 176.532 174.990 -0.211 0.000 2.622 86 C CA 0.247 59.181 59.018 -0.141 0.000 1.823 86 C CB 0.199 27.893 27.740 -0.077 0.000 2.233 86 C HN 0.718 nan 8.230 nan 0.000 0.404 87 D N 0.479 120.804 120.400 -0.126 0.000 2.392 87 D HA -0.070 4.570 4.640 -0.000 0.000 0.228 87 D C 0.233 176.486 176.300 -0.079 0.000 1.003 87 D CA 0.548 54.495 54.000 -0.088 0.000 0.917 87 D CB -0.483 40.338 40.800 0.035 0.000 0.890 87 D HN 0.752 nan 8.370 nan 0.000 0.532 88 Q N -0.352 119.381 119.800 -0.112 0.000 2.259 88 Q HA 0.529 4.869 4.340 -0.000 0.000 0.246 88 Q C -0.816 175.128 176.000 -0.093 0.000 0.920 88 Q CA -0.387 55.442 55.803 0.044 0.000 0.895 88 Q CB 0.595 29.437 28.738 0.173 0.000 1.220 88 Q HN 0.033 nan 8.270 nan 0.000 0.439 89 F N 0.775 120.864 119.950 0.230 0.000 2.697 89 F HA 0.753 5.280 4.527 -0.000 0.000 0.386 89 F C -0.385 175.749 175.800 0.557 0.000 1.154 89 F CA -1.065 57.129 58.000 0.322 0.000 1.108 89 F CB 1.315 40.471 39.000 0.260 0.000 1.429 89 F HN 0.653 nan 8.300 nan 0.000 0.509 90 F N -1.586 118.625 119.950 0.435 0.000 2.678 90 F HA 0.762 5.289 4.527 -0.000 0.000 0.308 90 F C -2.224 173.728 175.800 0.253 0.000 1.118 90 F CA -1.244 56.962 58.000 0.342 0.000 0.959 90 F CB 1.599 40.747 39.000 0.246 0.000 1.305 90 F HN 0.122 nan 8.300 nan 0.000 0.443 91 V N 3.260 123.188 119.914 0.024 0.000 2.439 91 V HA 0.179 4.299 4.120 -0.000 0.000 0.277 91 V C -0.345 175.699 176.094 -0.085 0.000 1.008 91 V CA -0.731 61.477 62.300 -0.154 0.000 0.846 91 V CB 1.177 33.005 31.823 0.008 0.000 1.031 91 V HN 0.848 nan 8.190 nan 0.000 0.441 92 N N 2.362 120.918 118.700 -0.240 0.000 2.314 92 N HA 0.103 4.843 4.740 -0.000 0.000 0.200 92 N C 0.095 175.405 175.510 -0.334 0.000 1.135 92 N CA 0.135 53.072 53.050 -0.188 0.000 0.835 92 N CB 0.176 38.554 38.487 -0.182 0.000 0.989 92 N HN 0.751 nan 8.380 nan 0.000 0.478 93 H N -1.044 118.013 119.070 -0.021 0.000 2.943 93 H HA 0.477 5.033 4.556 -0.000 0.000 0.323 93 H C -0.594 174.764 175.328 0.050 0.000 1.296 93 H CA -1.072 54.986 56.048 0.017 0.000 1.155 93 H CB 0.864 30.616 29.762 -0.018 0.000 1.882 93 H HN -0.224 nan 8.280 nan 0.000 0.553 94 R N 0.534 121.174 120.500 0.234 0.000 2.474 94 R HA -0.135 4.205 4.340 -0.000 0.000 0.290 94 R C -0.971 175.423 176.300 0.156 0.000 0.918 94 R CA 0.133 56.338 56.100 0.174 0.000 1.130 94 R CB -0.312 30.062 30.300 0.123 0.000 0.881 94 R HN 0.513 nan 8.270 nan 0.000 0.416 95 W N 6.841 128.159 121.300 0.030 0.000 2.351 95 W HA 0.163 4.823 4.660 -0.000 0.000 0.421 95 W C -0.166 176.362 176.519 0.015 0.000 1.000 95 W CA -0.533 56.826 57.345 0.023 0.000 1.610 95 W CB 0.044 29.513 29.460 0.015 0.000 1.700 95 W HN 0.462 nan 8.180 nan 0.000 0.351 96 L N 6.159 127.320 121.223 -0.104 0.000 2.825 96 L HA -0.037 4.303 4.340 -0.000 0.000 0.278 96 L C 1.497 178.355 176.870 -0.020 0.000 1.125 96 L CA 0.142 54.933 54.840 -0.083 0.000 1.023 96 L CB -0.878 41.071 42.059 -0.183 0.000 1.377 96 L HN 0.470 nan 8.230 nan 0.000 0.471 97 G N 2.341 111.293 108.800 0.253 0.000 2.254 97 G HA2 0.336 4.296 3.960 -0.000 0.000 0.253 97 G HA3 0.336 4.296 3.960 -0.000 0.000 0.253 97 G C 1.022 176.096 174.900 0.289 0.000 1.246 97 G CA 0.322 45.682 45.100 0.434 0.000 0.946 97 G HN 1.098 nan 8.290 nan 0.000 0.474 98 G N 2.263 111.342 108.800 0.466 0.000 2.184 98 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.206 98 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.206 98 G C 1.167 176.163 174.900 0.159 0.000 0.995 98 G CA 0.707 45.962 45.100 0.257 0.000 0.651 98 G HN 1.476 nan 8.290 nan 0.000 0.511 99 M N -0.653 118.916 119.600 -0.051 0.000 2.722 99 M HA 0.519 4.999 4.480 -0.000 0.000 0.238 99 M C 1.374 177.739 176.300 0.109 0.000 1.098 99 M CA 0.994 56.199 55.300 -0.159 0.000 1.062 99 M CB -0.046 32.230 32.600 -0.539 0.000 1.573 99 M HN 0.171 nan 8.290 nan 0.000 0.531 100 L N -0.483 120.940 121.223 0.333 0.000 2.675 100 L HA 0.186 4.526 4.340 -0.000 0.000 0.178 100 L C 2.218 179.248 176.870 0.267 0.000 1.135 100 L CA 1.525 56.570 54.840 0.342 0.000 0.855 100 L CB -0.509 41.817 42.059 0.445 0.000 1.235 100 L HN 0.345 nan 8.230 nan 0.000 0.499 101 T N -0.377 114.327 114.554 0.250 0.000 3.007 101 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 101 T C 1.078 175.871 174.700 0.156 0.000 1.107 101 T CA 1.116 63.316 62.100 0.167 0.000 1.118 101 T CB -0.370 68.577 68.868 0.131 0.000 0.889 101 T HN 0.322 nan 8.240 nan 0.000 0.506 102 N N -0.667 118.136 118.700 0.172 0.000 2.480 102 N HA 0.118 4.858 4.740 -0.000 0.000 0.281 102 N C 0.503 176.093 175.510 0.133 0.000 1.381 102 N CA -0.422 52.702 53.050 0.123 0.000 0.903 102 N CB 0.031 38.564 38.487 0.077 0.000 1.274 102 N HN 0.391 nan 8.380 nan 0.000 0.505 103 W N 1.463 122.768 121.300 0.008 0.000 2.325 103 W HA -0.148 4.512 4.660 -0.000 0.000 0.299 103 W C 2.020 178.528 176.519 -0.019 0.000 1.215 103 W CA 1.380 58.716 57.345 -0.015 0.000 1.244 103 W CB 0.134 29.588 29.460 -0.011 0.000 1.140 103 W HN 0.089 nan 8.180 nan 0.000 0.523 104 K N -0.961 119.498 120.400 0.098 0.000 2.442 104 K HA -0.115 4.205 4.320 -0.000 0.000 0.199 104 K C 0.826 177.338 176.600 -0.146 0.000 1.044 104 K CA 1.636 57.895 56.287 -0.047 0.000 0.941 104 K CB -0.137 32.395 32.500 0.053 0.000 0.759 104 K HN 0.030 nan 8.250 nan 0.000 0.472 105 T N -0.699 113.780 114.554 -0.124 0.000 3.182 105 T HA 0.147 4.497 4.350 -0.000 0.000 0.277 105 T C 0.561 175.161 174.700 -0.166 0.000 1.013 105 T CA -0.278 61.748 62.100 -0.124 0.000 0.900 105 T CB 0.945 69.777 68.868 -0.060 0.000 1.098 105 T HN -0.066 nan 8.240 nan 0.000 0.543 106 V N 0.220 119.970 119.914 -0.273 0.000 3.431 106 V HA 0.212 4.332 4.120 -0.000 0.000 0.255 106 V C 2.302 178.123 176.094 -0.454 0.000 1.403 106 V CA -0.039 62.087 62.300 -0.292 0.000 1.101 106 V CB 0.147 31.836 31.823 -0.223 0.000 0.891 106 V HN 0.254 nan 8.190 nan 0.000 0.446 107 R N 1.866 121.889 120.500 -0.796 0.000 2.096 107 R HA -0.245 4.095 4.340 -0.000 0.000 0.240 107 R C 2.126 178.144 176.300 -0.470 0.000 1.139 107 R CA 2.372 57.891 56.100 -0.970 0.000 0.952 107 R CB -0.140 29.317 30.300 -1.404 0.000 0.854 107 R HN 0.642 nan 8.270 nan 0.000 0.436 108 Q N -0.051 119.541 119.800 -0.346 0.000 2.403 108 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 108 Q C 0.956 176.860 176.000 -0.160 0.000 0.932 108 Q CA 0.868 56.546 55.803 -0.208 0.000 0.945 108 Q CB 0.595 29.236 28.738 -0.162 0.000 1.045 108 Q HN 0.263 nan 8.270 nan 0.000 0.511 109 S N 0.536 116.128 115.700 -0.181 0.000 2.436 109 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 109 S C 1.677 176.210 174.600 -0.111 0.000 1.014 109 S CA 0.518 58.639 58.200 -0.132 0.000 0.950 109 S CB 0.002 63.119 63.200 -0.139 0.000 0.784 109 S HN 0.231 nan 8.310 nan 0.000 0.504 110 I N 1.846 122.337 120.570 -0.133 0.000 2.333 110 I HA 0.014 4.184 4.170 -0.000 0.000 0.246 110 I C 2.176 178.254 176.117 -0.066 0.000 1.106 110 I CA 1.009 62.257 61.300 -0.086 0.000 1.411 110 I CB -0.345 37.604 38.000 -0.085 0.000 1.082 110 I HN 0.109 nan 8.210 nan 0.000 0.420 111 K N 0.552 120.899 120.400 -0.088 0.000 2.444 111 K HA -0.246 4.074 4.320 -0.000 0.000 0.200 111 K C 2.218 178.789 176.600 -0.048 0.000 1.045 111 K CA 1.293 57.542 56.287 -0.064 0.000 0.934 111 K CB 0.046 32.498 32.500 -0.079 0.000 0.756 111 K HN 0.174 nan 8.250 nan 0.000 0.477 112 R N -0.092 120.378 120.500 -0.050 0.000 2.128 112 R HA -0.009 4.331 4.340 -0.000 0.000 0.211 112 R C 2.143 178.428 176.300 -0.024 0.000 1.067 112 R CA 0.333 56.411 56.100 -0.036 0.000 1.010 112 R CB -0.156 30.120 30.300 -0.040 0.000 0.922 112 R HN 0.118 nan 8.270 nan 0.000 0.457 113 L N 1.383 122.591 121.223 -0.024 0.000 2.191 113 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 113 L C 1.418 178.287 176.870 -0.001 0.000 1.103 113 L CA 1.801 56.636 54.840 -0.008 0.000 0.769 113 L CB -0.174 41.885 42.059 0.000 0.000 0.908 113 L HN 0.098 nan 8.230 nan 0.000 0.438 114 K N -0.756 119.640 120.400 -0.007 0.000 2.044 114 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 114 K C 1.607 178.200 176.600 -0.012 0.000 1.049 114 K CA 1.522 57.807 56.287 -0.004 0.000 0.945 114 K CB -0.122 32.375 32.500 -0.005 0.000 0.724 114 K HN 0.269 nan 8.250 nan 0.000 0.440 115 D N 0.387 120.777 120.400 -0.016 0.000 2.310 115 D HA -0.083 4.557 4.640 -0.000 0.000 0.212 115 D C 1.334 177.624 176.300 -0.018 0.000 0.965 115 D CA 0.517 54.506 54.000 -0.019 0.000 0.879 115 D CB 0.260 41.050 40.800 -0.017 0.000 0.921 115 D HN -0.028 nan 8.370 nan 0.000 0.510 116 L N 0.252 121.468 121.223 -0.012 0.000 2.307 116 L HA 0.053 4.392 4.340 -0.000 0.000 0.211 116 L C 1.894 178.758 176.870 -0.011 0.000 1.099 116 L CA 1.275 56.112 54.840 -0.005 0.000 0.816 116 L CB -0.556 41.504 42.059 0.002 0.000 0.952 116 L HN 0.134 nan 8.230 nan 0.000 0.455 117 E N -1.813 118.380 120.200 -0.012 0.000 2.251 117 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 117 E C 0.747 177.325 176.600 -0.037 0.000 0.964 117 E CA 0.377 56.768 56.400 -0.016 0.000 0.868 117 E CB -0.636 29.067 29.700 0.004 0.000 0.828 117 E HN 0.072 nan 8.360 nan 0.000 0.481 118 T N 1.869 116.403 114.554 -0.034 0.000 4.313 118 T HA 0.129 4.479 4.350 -0.000 0.000 0.272 118 T C 0.292 174.949 174.700 -0.072 0.000 1.298 118 T CA 0.305 62.377 62.100 -0.047 0.000 1.124 118 T CB -0.211 68.639 68.868 -0.029 0.000 1.352 118 T HN 0.290 nan 8.240 nan 0.000 1.013 119 Q N -0.069 119.661 119.800 -0.116 0.000 5.799 119 Q HA -0.130 4.210 4.340 -0.000 0.000 0.279 119 Q C 1.334 177.191 176.000 -0.239 0.000 0.917 119 Q CA 0.756 56.454 55.803 -0.175 0.000 0.622 119 Q CB -1.171 27.511 28.738 -0.094 0.000 0.671 119 Q HN 0.433 nan 8.270 nan 0.000 0.746 120 S N 1.216 116.826 115.700 -0.150 0.000 2.414 120 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 120 S C 1.327 175.824 174.600 -0.172 0.000 1.055 120 S CA 2.526 60.667 58.200 -0.097 0.000 1.174 120 S CB -0.018 63.151 63.200 -0.052 0.000 1.087 120 S HN 0.651 nan 8.310 nan 0.000 0.428 121 Q N 0.450 120.082 119.800 -0.280 0.000 2.175 121 Q HA 0.364 4.704 4.340 -0.000 0.000 0.225 121 Q C -1.141 174.317 176.000 -0.904 0.000 0.837 121 Q CA -0.173 55.385 55.803 -0.407 0.000 1.032 121 Q CB -0.250 28.458 28.738 -0.050 0.000 1.137 121 Q HN 0.394 nan 8.270 nan 0.000 0.483 122 D N 0.211 120.040 120.400 -0.951 0.000 2.299 122 D HA 0.581 5.221 4.640 -0.000 0.000 0.243 122 D C 0.808 176.705 176.300 -0.671 0.000 0.982 122 D CA 0.643 54.253 54.000 -0.650 0.000 0.924 122 D CB 1.317 41.935 40.800 -0.303 0.000 1.238 122 D HN 0.163 nan 8.370 nan 0.000 0.484 123 G N 0.819 109.459 108.800 -0.266 0.000 2.684 123 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.332 123 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.332 123 G C 0.159 175.156 174.900 0.160 0.000 1.306 123 G CA 0.882 45.956 45.100 -0.044 0.000 1.002 123 G HN 0.873 nan 8.290 nan 0.000 0.545 124 T N -1.087 113.556 114.554 0.148 0.000 2.779 124 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 124 T C 0.469 175.412 174.700 0.404 0.000 0.938 124 T CA 0.853 63.100 62.100 0.244 0.000 1.119 124 T CB 0.365 69.302 68.868 0.115 0.000 0.891 124 T HN 1.837 nan 8.240 nan 0.000 0.526 125 F N -0.749 119.200 119.950 -0.001 0.000 3.267 125 F HA 0.286 4.813 4.527 -0.000 0.000 0.401 125 F C 0.074 175.873 175.800 -0.001 0.000 1.112 125 F CA -0.701 57.298 58.000 -0.001 0.000 0.798 125 F CB 0.174 39.174 39.000 -0.000 0.000 1.721 125 F HN 0.470 nan 8.300 nan 0.000 0.489 126 D N 1.014 121.167 120.400 -0.411 0.000 2.500 126 D HA 0.177 4.817 4.640 -0.000 0.000 0.217 126 D C 0.738 176.921 176.300 -0.196 0.000 1.159 126 D CA 0.287 54.012 54.000 -0.458 0.000 0.828 126 D CB 1.062 41.438 40.800 -0.706 0.000 1.039 126 D HN 0.148 nan 8.370 nan 0.000 0.512 127 K N 0.300 120.642 120.400 -0.097 0.000 2.443 127 K HA 0.280 4.600 4.320 -0.000 0.000 0.284 127 K C 1.151 177.732 176.600 -0.031 0.000 0.992 127 K CA -0.574 55.684 56.287 -0.049 0.000 1.292 127 K CB 0.385 32.875 32.500 -0.017 0.000 1.705 127 K HN -0.190 nan 8.250 nan 0.000 0.778 128 L N -0.853 120.362 121.223 -0.014 0.000 4.244 128 L HA -0.341 3.999 4.340 -0.000 0.000 0.053 128 L C 0.106 176.967 176.870 -0.016 0.000 3.875 128 L CA 2.881 57.716 54.840 -0.009 0.000 1.095 128 L CB -2.458 39.601 42.059 -0.001 0.000 3.276 128 L HN 1.003 nan 8.230 nan 0.000 0.889 129 T N -3.010 111.533 114.554 -0.018 0.000 2.838 129 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 129 T C 0.435 175.118 174.700 -0.029 0.000 1.113 129 T CA -0.573 61.514 62.100 -0.022 0.000 1.008 129 T CB 2.210 71.069 68.868 -0.015 0.000 1.259 129 T HN 0.356 nan 8.240 nan 0.000 0.520 130 K N 0.030 120.412 120.400 -0.030 0.000 2.374 130 K HA 0.187 4.507 4.320 -0.000 0.000 0.196 130 K C 1.531 178.117 176.600 -0.023 0.000 1.023 130 K CA 0.006 56.273 56.287 -0.034 0.000 1.103 130 K CB 0.263 32.742 32.500 -0.036 0.000 0.848 130 K HN 0.612 nan 8.250 nan 0.000 0.528 131 K N 1.662 122.052 120.400 -0.018 0.000 2.099 131 K HA -0.106 4.213 4.320 -0.000 0.000 0.203 131 K C 1.721 178.315 176.600 -0.009 0.000 1.047 131 K CA 0.905 57.185 56.287 -0.012 0.000 0.963 131 K CB 0.219 32.713 32.500 -0.010 0.000 0.759 131 K HN -0.066 nan 8.250 nan 0.000 0.451 132 E N 1.056 121.251 120.200 -0.009 0.000 2.393 132 E HA -0.181 4.169 4.350 -0.000 0.000 0.201 132 E C 0.993 177.592 176.600 -0.002 0.000 1.025 132 E CA 1.040 57.438 56.400 -0.004 0.000 0.856 132 E CB -0.066 29.633 29.700 -0.003 0.000 0.771 132 E HN 0.411 nan 8.360 nan 0.000 0.526 133 A N 0.705 123.519 122.820 -0.010 0.000 2.243 133 A HA -0.075 4.245 4.320 -0.000 0.000 0.195 133 A C 1.945 179.531 177.584 0.003 0.000 1.405 133 A CA 1.006 53.037 52.037 -0.009 0.000 0.651 133 A CB -1.283 17.701 19.000 -0.026 0.000 1.010 133 A HN 0.389 nan 8.150 nan 0.000 0.506 134 L N -1.392 119.831 121.223 -0.000 0.000 2.129 134 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 134 L C 1.579 178.451 176.870 0.003 0.000 1.087 134 L CA 1.905 56.747 54.840 0.004 0.000 0.757 134 L CB -0.663 41.397 42.059 0.001 0.000 0.896 134 L HN 0.417 nan 8.230 nan 0.000 0.434 135 M N -0.445 119.155 119.600 -0.000 0.000 2.888 135 M HA 0.159 4.639 4.480 -0.000 0.000 0.216 135 M C 1.114 177.415 176.300 0.001 0.000 1.291 135 M CA 0.494 55.794 55.300 -0.001 0.000 1.105 135 M CB -0.548 32.050 32.600 -0.004 0.000 1.581 135 M HN 0.187 nan 8.290 nan 0.000 0.439 136 R N -1.933 118.570 120.500 0.006 0.000 2.243 136 R HA 0.022 4.362 4.340 -0.000 0.000 0.168 136 R C 1.329 177.638 176.300 0.016 0.000 0.848 136 R CA 1.262 57.368 56.100 0.009 0.000 1.662 136 R CB -0.112 30.196 30.300 0.013 0.000 1.566 136 R HN 0.407 nan 8.270 nan 0.000 0.460 137 T N -1.007 113.559 114.554 0.019 0.000 3.055 137 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 137 T C 1.765 176.473 174.700 0.013 0.000 1.111 137 T CA 0.964 63.079 62.100 0.025 0.000 1.118 137 T CB -0.161 68.726 68.868 0.031 0.000 0.909 137 T HN 0.397 nan 8.240 nan 0.000 0.501 138 R N 1.310 121.814 120.500 0.006 0.000 2.092 138 R HA 0.097 4.437 4.340 -0.000 0.000 0.231 138 R C 2.393 178.688 176.300 -0.007 0.000 1.119 138 R CA 1.330 57.429 56.100 -0.002 0.000 0.970 138 R CB -0.594 29.704 30.300 -0.005 0.000 0.864 138 R HN 0.471 nan 8.270 nan 0.000 0.440 139 E N 0.804 121.001 120.200 -0.005 0.000 2.097 139 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 139 E C 1.515 178.109 176.600 -0.011 0.000 1.000 139 E CA 1.469 57.863 56.400 -0.010 0.000 0.804 139 E CB 0.005 29.700 29.700 -0.008 0.000 0.740 139 E HN 0.298 nan 8.360 nan 0.000 0.454 140 L N 1.591 122.813 121.223 -0.002 0.000 1.910 140 L HA -0.279 4.061 4.340 -0.000 0.000 0.221 140 L C 2.514 179.382 176.870 -0.004 0.000 1.084 140 L CA 2.365 57.206 54.840 0.001 0.000 0.779 140 L CB -1.172 40.895 42.059 0.013 0.000 0.888 140 L HN 0.241 nan 8.230 nan 0.000 0.432 141 E N -0.262 119.938 120.200 0.000 0.000 2.200 141 E HA -0.368 3.982 4.350 -0.000 0.000 0.211 141 E C 2.055 178.639 176.600 -0.026 0.000 1.048 141 E CA 1.629 58.027 56.400 -0.004 0.000 0.851 141 E CB -0.606 29.093 29.700 -0.002 0.000 0.747 141 E HN 0.354 nan 8.360 nan 0.000 0.462 142 K N 1.326 121.705 120.400 -0.035 0.000 1.980 142 K HA -0.177 4.143 4.320 -0.000 0.000 0.223 142 K C 2.481 179.046 176.600 -0.058 0.000 1.052 142 K CA 2.118 58.373 56.287 -0.055 0.000 0.974 142 K CB -0.684 31.789 32.500 -0.045 0.000 0.734 142 K HN 0.463 nan 8.250 nan 0.000 0.447 143 L N -0.467 120.730 121.223 -0.043 0.000 2.622 143 L HA 0.084 4.424 4.340 -0.000 0.000 0.233 143 L C 1.736 178.594 176.870 -0.021 0.000 1.156 143 L CA 0.633 55.447 54.840 -0.043 0.000 0.866 143 L CB -0.146 41.888 42.059 -0.042 0.000 0.980 143 L HN -0.009 nan 8.230 nan 0.000 0.448 144 E N 2.226 122.421 120.200 -0.009 0.000 2.076 144 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 144 E C 1.266 177.885 176.600 0.031 0.000 0.979 144 E CA 1.146 57.560 56.400 0.023 0.000 0.807 144 E CB -0.088 29.630 29.700 0.030 0.000 0.761 144 E HN 0.766 nan 8.360 nan 0.000 0.454 145 N N -0.123 118.574 118.700 -0.003 0.000 2.276 145 N HA -0.026 4.714 4.740 -0.000 0.000 0.212 145 N C 0.773 176.280 175.510 -0.005 0.000 1.127 145 N CA 0.449 53.510 53.050 0.018 0.000 0.834 145 N CB 0.341 38.820 38.487 -0.013 0.000 1.014 145 N HN -0.045 nan 8.380 nan 0.000 0.491 146 S N -1.103 114.565 115.700 -0.054 0.000 2.687 146 S HA 0.360 4.830 4.470 -0.000 0.000 0.247 146 S C 0.037 174.573 174.600 -0.107 0.000 1.050 146 S CA -0.561 57.592 58.200 -0.078 0.000 1.063 146 S CB 0.254 63.400 63.200 -0.091 0.000 1.039 146 S HN 0.111 nan 8.310 nan 0.000 0.580 147 L N 0.860 122.041 121.223 -0.069 0.000 2.410 147 L HA 0.781 5.121 4.340 -0.000 0.000 0.270 147 L C 0.658 177.559 176.870 0.051 0.000 0.983 147 L CA -0.280 54.539 54.840 -0.035 0.000 0.822 147 L CB 2.019 44.063 42.059 -0.024 0.000 1.285 147 L HN 0.340 nan 8.230 nan 0.000 0.409 148 G N 1.129 110.013 108.800 0.139 0.000 4.142 148 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.200 148 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.200 148 G C 0.704 176.049 174.900 0.742 0.000 0.811 148 G CA 0.244 45.619 45.100 0.459 0.000 0.855 148 G HN 0.749 nan 8.290 nan 0.000 0.455 149 G N 0.377 109.452 108.800 0.458 0.000 3.371 149 G HA2 0.475 4.435 3.960 -0.000 0.000 0.248 149 G HA3 0.475 4.435 3.960 -0.000 0.000 0.248 149 G C 0.731 175.699 174.900 0.113 0.000 1.161 149 G CA 0.834 46.279 45.100 0.575 0.000 0.796 149 G HN 0.747 nan 8.290 nan 0.000 0.539 150 I N -1.304 119.326 120.570 0.099 0.000 5.001 150 I HA 0.091 4.261 4.170 -0.000 0.000 0.386 150 I C 2.140 178.302 176.117 0.074 0.000 1.130 150 I CA 0.199 61.479 61.300 -0.033 0.000 1.476 150 I CB 0.045 38.083 38.000 0.063 0.000 2.107 150 I HN 0.135 nan 8.210 nan 0.000 0.683 151 K N 0.164 120.685 120.400 0.201 0.000 2.144 151 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 151 K C 0.094 176.805 176.600 0.185 0.000 1.047 151 K CA 2.259 58.667 56.287 0.202 0.000 0.927 151 K CB -0.151 32.514 32.500 0.276 0.000 0.716 151 K HN 0.270 nan 8.250 nan 0.000 0.454 152 D N -0.691 119.859 120.400 0.250 0.000 2.783 152 D HA 0.082 4.721 4.640 -0.000 0.000 0.306 152 D C -0.851 175.547 176.300 0.163 0.000 1.633 152 D CA -0.063 54.068 54.000 0.219 0.000 0.796 152 D CB 0.540 41.492 40.800 0.252 0.000 1.230 152 D HN 0.167 nan 8.370 nan 0.000 0.441 153 M N 1.425 120.945 119.600 -0.133 0.000 2.901 153 M HA 0.336 4.816 4.480 -0.000 0.000 0.294 153 M C 0.431 176.673 176.300 -0.096 0.000 1.255 153 M CA -0.257 54.809 55.300 -0.389 0.000 1.274 153 M CB 0.229 31.988 32.600 -1.402 0.000 1.173 153 M HN 0.007 nan 8.290 nan 0.000 0.525 154 G N 2.062 110.908 108.800 0.076 0.000 3.324 154 G HA2 0.357 4.317 3.960 -0.000 0.000 0.232 154 G HA3 0.357 4.317 3.960 -0.000 0.000 0.232 154 G C 0.349 175.177 174.900 -0.120 0.000 1.213 154 G CA 0.146 45.402 45.100 0.260 0.000 1.637 154 G HN 0.765 nan 8.290 nan 0.000 0.572 155 G N -0.629 107.905 108.800 -0.442 0.000 2.827 155 G HA2 0.584 4.544 3.960 -0.000 0.000 0.296 155 G HA3 0.584 4.544 3.960 -0.000 0.000 0.296 155 G C -0.939 173.497 174.900 -0.774 0.000 1.362 155 G CA -1.094 43.654 45.100 -0.586 0.000 0.809 155 G HN 0.698 nan 8.290 nan 0.000 0.522 156 L N -1.081 119.838 121.223 -0.506 0.000 2.262 156 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 156 L C -2.573 174.176 176.870 -0.202 0.000 1.035 156 L CA -1.896 52.720 54.840 -0.374 0.000 0.820 156 L CB 1.091 42.991 42.059 -0.266 0.000 1.204 156 L HN 0.056 nan 8.230 nan 0.000 0.424 157 P HA -0.041 nan 4.420 nan 0.000 0.264 157 P C -0.282 177.003 177.300 -0.025 0.000 1.179 157 P CA 0.226 63.294 63.100 -0.054 0.000 0.763 157 P CB 0.496 32.197 31.700 0.002 0.000 0.806 158 D N 0.789 121.188 120.400 -0.002 0.000 2.433 158 D HA 0.286 4.926 4.640 -0.000 0.000 0.211 158 D C -0.131 176.206 176.300 0.062 0.000 1.114 158 D CA -0.084 53.928 54.000 0.019 0.000 0.837 158 D CB 0.496 41.302 40.800 0.010 0.000 0.984 158 D HN 0.318 nan 8.370 nan 0.000 0.505 159 A N 0.686 123.541 122.820 0.057 0.000 2.500 159 A HA 0.466 4.786 4.320 -0.000 0.000 0.288 159 A C -1.899 175.722 177.584 0.060 0.000 1.045 159 A CA -0.774 51.330 52.037 0.111 0.000 0.830 159 A CB 0.995 20.011 19.000 0.028 0.000 1.337 159 A HN 0.123 nan 8.150 nan 0.000 0.400 160 L N 2.439 123.767 121.223 0.175 0.000 2.325 160 L HA 0.915 5.255 4.340 -0.000 0.000 0.278 160 L C -1.105 175.909 176.870 0.240 0.000 1.023 160 L CA -0.629 54.297 54.840 0.144 0.000 0.811 160 L CB 1.274 43.410 42.059 0.128 0.000 1.249 160 L HN 0.683 nan 8.230 nan 0.000 0.431 161 F N 6.386 126.315 119.950 -0.035 0.000 2.507 161 F HA 0.673 5.200 4.527 -0.000 0.000 0.328 161 F C -0.991 174.853 175.800 0.072 0.000 1.136 161 F CA -0.647 57.361 58.000 0.012 0.000 0.930 161 F CB 1.507 40.402 39.000 -0.175 0.000 1.166 161 F HN 0.429 nan 8.300 nan 0.000 0.436 162 V N 5.858 125.420 119.914 -0.586 0.000 2.960 162 V HA 0.533 4.653 4.120 -0.000 0.000 0.315 162 V C 0.321 176.073 176.094 -0.569 0.000 1.087 162 V CA -0.622 61.441 62.300 -0.395 0.000 0.982 162 V CB 1.627 33.348 31.823 -0.169 0.000 1.039 162 V HN 1.063 nan 8.190 nan 0.000 0.437 163 I N 0.357 120.783 120.570 -0.240 0.000 2.330 163 I HA 0.129 4.299 4.170 -0.000 0.000 0.229 163 I C 0.777 176.820 176.117 -0.123 0.000 1.063 163 I CA 1.306 62.517 61.300 -0.149 0.000 1.367 163 I CB 0.307 38.305 38.000 -0.003 0.000 1.158 163 I HN 0.993 nan 8.210 nan 0.000 0.411 164 D N 0.269 120.637 120.400 -0.053 0.000 2.317 164 D HA 0.355 4.995 4.640 -0.000 0.000 0.234 164 D C 0.644 176.915 176.300 -0.048 0.000 1.112 164 D CA 0.304 54.281 54.000 -0.037 0.000 0.840 164 D CB 1.846 42.642 40.800 -0.007 0.000 1.078 164 D HN 0.401 nan 8.370 nan 0.000 0.486 165 A N 4.035 126.798 122.820 -0.095 0.000 1.835 165 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 165 A C 1.668 179.144 177.584 -0.180 0.000 1.199 165 A CA 2.071 54.024 52.037 -0.140 0.000 0.615 165 A CB -0.729 18.181 19.000 -0.150 0.000 0.838 165 A HN 0.746 nan 8.150 nan 0.000 0.444 166 D N -1.915 118.377 120.400 -0.181 0.000 2.219 166 D HA -0.189 4.451 4.640 -0.000 0.000 0.205 166 D C 1.539 177.631 176.300 -0.347 0.000 0.970 166 D CA 1.588 55.393 54.000 -0.324 0.000 0.851 166 D CB -0.653 40.019 40.800 -0.214 0.000 0.943 166 D HN 0.662 nan 8.370 nan 0.000 0.488 167 H N 0.240 119.196 119.070 -0.191 0.000 2.457 167 H HA 0.037 4.593 4.556 -0.000 0.000 0.294 167 H C 0.480 175.775 175.328 -0.056 0.000 1.064 167 H CA 1.175 57.177 56.048 -0.076 0.000 1.330 167 H CB 0.175 29.918 29.762 -0.032 0.000 1.395 167 H HN -0.019 nan 8.280 nan 0.000 0.541 168 E N 0.508 120.622 120.200 -0.142 0.000 2.338 168 E HA 0.021 4.370 4.350 -0.000 0.000 0.231 168 E C 0.840 177.302 176.600 -0.230 0.000 1.231 168 E CA -0.202 56.085 56.400 -0.189 0.000 1.490 168 E CB -0.409 29.197 29.700 -0.156 0.000 1.360 168 E HN 0.612 nan 8.360 nan 0.000 0.435 169 H N 1.734 120.687 119.070 -0.195 0.000 2.522 169 H HA -0.252 4.304 4.556 -0.000 0.000 0.289 169 H C 2.110 177.296 175.328 -0.236 0.000 1.070 169 H CA 2.377 58.320 56.048 -0.175 0.000 1.128 169 H CB -0.321 29.359 29.762 -0.137 0.000 1.440 169 H HN 0.291 nan 8.280 nan 0.000 0.651 170 I N 0.203 120.730 120.570 -0.072 0.000 2.091 170 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 170 I C 2.906 178.681 176.117 -0.571 0.000 1.046 170 I CA 1.650 62.816 61.300 -0.222 0.000 1.306 170 I CB -1.315 36.623 38.000 -0.103 0.000 1.018 170 I HN 0.221 nan 8.210 nan 0.000 0.404 171 A N 2.408 124.673 122.820 -0.926 0.000 1.852 171 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 171 A C 2.372 179.551 177.584 -0.676 0.000 1.215 171 A CA 2.616 53.804 52.037 -1.414 0.000 0.641 171 A CB -1.182 17.078 19.000 -1.233 0.000 0.838 171 A HN 0.528 nan 8.150 nan 0.000 0.450 172 I N -0.396 119.926 120.570 -0.413 0.000 2.091 172 I HA -0.335 3.835 4.170 -0.000 0.000 0.239 172 I C 2.569 178.559 176.117 -0.212 0.000 1.061 172 I CA 2.161 63.310 61.300 -0.251 0.000 1.317 172 I CB -0.547 37.331 38.000 -0.203 0.000 1.031 172 I HN 0.454 nan 8.210 nan 0.000 0.401 173 K N 1.072 121.350 120.400 -0.203 0.000 2.173 173 K HA -0.287 4.033 4.320 -0.000 0.000 0.207 173 K C 1.997 178.519 176.600 -0.130 0.000 1.046 173 K CA 2.015 58.219 56.287 -0.140 0.000 0.929 173 K CB -0.057 32.380 32.500 -0.106 0.000 0.720 173 K HN 0.370 nan 8.250 nan 0.000 0.453 174 E N -0.402 119.683 120.200 -0.192 0.000 2.046 174 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 174 E C 1.834 178.394 176.600 -0.066 0.000 0.982 174 E CA 0.928 57.256 56.400 -0.119 0.000 0.800 174 E CB -0.114 29.481 29.700 -0.174 0.000 0.756 174 E HN 0.418 nan 8.360 nan 0.000 0.449 175 A N 1.288 124.052 122.820 -0.093 0.000 1.849 175 A HA -0.337 3.983 4.320 -0.000 0.000 0.217 175 A C 1.842 179.402 177.584 -0.040 0.000 1.202 175 A CA 2.293 54.306 52.037 -0.040 0.000 0.629 175 A CB -1.247 17.728 19.000 -0.042 0.000 0.834 175 A HN 0.316 nan 8.150 nan 0.000 0.447 176 N N 0.471 119.131 118.700 -0.067 0.000 2.020 176 N HA -0.256 4.484 4.740 -0.000 0.000 0.200 176 N C 1.689 177.173 175.510 -0.044 0.000 1.054 176 N CA 1.853 54.864 53.050 -0.063 0.000 0.874 176 N CB -0.534 37.907 38.487 -0.078 0.000 1.075 176 N HN 0.654 nan 8.380 nan 0.000 0.446 177 N N 0.275 118.951 118.700 -0.040 0.000 2.334 177 N HA -0.155 4.585 4.740 -0.000 0.000 0.187 177 N C 1.007 176.511 175.510 -0.010 0.000 1.016 177 N CA 0.763 53.799 53.050 -0.024 0.000 0.879 177 N CB -0.101 38.374 38.487 -0.019 0.000 0.965 177 N HN 0.160 nan 8.380 nan 0.000 0.438 178 L N 0.231 121.450 121.223 -0.006 0.000 2.585 178 L HA 0.291 4.631 4.340 -0.000 0.000 0.226 178 L C 0.767 177.637 176.870 0.001 0.000 1.113 178 L CA 0.792 55.636 54.840 0.007 0.000 0.876 178 L CB -0.550 41.523 42.059 0.023 0.000 1.072 178 L HN 0.276 nan 8.230 nan 0.000 0.468 179 G N 1.160 109.956 108.800 -0.007 0.000 2.401 179 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.283 179 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.283 179 G C -0.243 174.661 174.900 0.005 0.000 1.117 179 G CA 0.188 45.284 45.100 -0.006 0.000 1.051 179 G HN 0.098 nan 8.290 nan 0.000 0.510 180 I N 0.442 121.018 120.570 0.010 0.000 2.517 180 I HA 0.264 4.434 4.170 -0.000 0.000 0.280 180 I C -2.193 173.960 176.117 0.060 0.000 1.061 180 I CA -2.762 58.562 61.300 0.039 0.000 1.091 180 I CB 1.493 39.517 38.000 0.040 0.000 1.205 180 I HN -0.106 nan 8.210 nan 0.000 0.459 181 P HA -0.027 nan 4.420 nan 0.000 0.261 181 P C -0.427 177.008 177.300 0.225 0.000 1.165 181 P CA 0.363 63.538 63.100 0.125 0.000 0.759 181 P CB 0.527 32.403 31.700 0.293 0.000 0.772 182 V N 5.164 125.109 119.914 0.051 0.000 2.409 182 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 182 V C -0.208 175.932 176.094 0.077 0.000 1.020 182 V CA -0.323 62.047 62.300 0.118 0.000 0.848 182 V CB 0.853 32.658 31.823 -0.030 0.000 0.990 182 V HN 0.334 nan 8.190 nan 0.000 0.430 183 F N 3.530 123.561 119.950 0.135 0.000 2.347 183 F HA 0.795 5.322 4.527 -0.000 0.000 0.366 183 F C 0.498 176.256 175.800 -0.069 0.000 1.107 183 F CA -0.459 57.660 58.000 0.198 0.000 1.058 183 F CB 1.572 40.811 39.000 0.399 0.000 1.236 183 F HN 0.596 nan 8.300 nan 0.000 0.456 184 A N 4.209 127.019 122.820 -0.017 0.000 2.454 184 A HA 0.818 5.138 4.320 -0.000 0.000 0.302 184 A C -0.903 176.572 177.584 -0.182 0.000 1.079 184 A CA -0.818 51.084 52.037 -0.225 0.000 0.731 184 A CB 1.507 20.396 19.000 -0.185 0.000 1.299 184 A HN 0.819 nan 8.150 nan 0.000 0.413 185 I N 0.758 121.189 120.570 -0.231 0.000 2.321 185 I HA 0.688 4.858 4.170 -0.000 0.000 0.291 185 I C -0.668 175.377 176.117 -0.119 0.000 0.998 185 I CA -0.785 60.427 61.300 -0.147 0.000 1.227 185 I CB 1.255 39.178 38.000 -0.128 0.000 1.368 185 I HN 0.466 nan 8.210 nan 0.000 0.466 186 V N 3.813 123.659 119.914 -0.113 0.000 2.370 186 V HA 0.486 4.606 4.120 -0.000 0.000 0.283 186 V C -0.087 175.972 176.094 -0.057 0.000 1.023 186 V CA -0.501 61.733 62.300 -0.110 0.000 0.857 186 V CB 1.316 33.035 31.823 -0.173 0.000 0.985 186 V HN 0.849 nan 8.190 nan 0.000 0.443 187 D N 3.328 123.719 120.400 -0.016 0.000 2.411 187 D HA 0.142 4.781 4.640 -0.000 0.000 0.251 187 D C 0.981 177.320 176.300 0.065 0.000 1.201 187 D CA 0.387 54.414 54.000 0.045 0.000 0.996 187 D CB 1.995 42.836 40.800 0.068 0.000 1.101 187 D HN 0.888 nan 8.370 nan 0.000 0.504 188 T N -0.671 113.962 114.554 0.133 0.000 3.802 188 T HA 0.032 4.382 4.350 -0.000 0.000 0.243 188 T C 0.529 175.374 174.700 0.242 0.000 0.934 188 T CA 0.048 62.256 62.100 0.180 0.000 0.931 188 T CB -0.938 68.068 68.868 0.230 0.000 1.167 188 T HN 0.543 nan 8.240 nan 0.000 0.655 189 N N -2.360 116.428 118.700 0.146 0.000 1.839 189 N HA 0.043 4.783 4.740 -0.000 0.000 0.232 189 N C -0.280 175.250 175.510 0.034 0.000 1.425 189 N CA -0.491 52.645 53.050 0.144 0.000 0.743 189 N CB 0.347 38.934 38.487 0.166 0.000 1.044 189 N HN 0.177 nan 8.380 nan 0.000 0.519 190 S N 0.112 115.807 115.700 -0.010 0.000 2.645 190 S HA 0.223 4.693 4.470 -0.000 0.000 0.266 190 S C -0.799 173.744 174.600 -0.096 0.000 1.258 190 S CA -0.446 57.713 58.200 -0.068 0.000 0.990 190 S CB 0.924 64.072 63.200 -0.086 0.000 0.967 190 S HN 0.244 nan 8.310 nan 0.000 0.556 191 D N 1.544 121.871 120.400 -0.123 0.000 2.412 191 D HA 0.283 4.923 4.640 -0.000 0.000 0.224 191 D C -1.450 174.764 176.300 -0.143 0.000 1.093 191 D CA -2.181 51.743 54.000 -0.125 0.000 0.850 191 D CB 1.156 41.889 40.800 -0.113 0.000 1.046 191 D HN 0.121 nan 8.370 nan 0.000 0.507 192 P HA -0.117 nan 4.420 nan 0.000 0.225 192 P C 0.948 178.158 177.300 -0.150 0.000 1.148 192 P CA 0.430 63.419 63.100 -0.185 0.000 0.779 192 P CB 0.471 32.027 31.700 -0.240 0.000 0.780 193 D N 1.586 121.914 120.400 -0.121 0.000 2.191 193 D HA -0.196 4.444 4.640 -0.000 0.000 0.190 193 D C 1.865 178.096 176.300 -0.115 0.000 1.007 193 D CA 2.270 56.209 54.000 -0.103 0.000 0.865 193 D CB -1.096 39.651 40.800 -0.087 0.000 0.929 193 D HN 0.196 nan 8.370 nan 0.000 0.447 194 G N -1.050 107.674 108.800 -0.127 0.000 3.233 194 G HA2 0.297 4.257 3.960 -0.000 0.000 0.234 194 G HA3 0.297 4.257 3.960 -0.000 0.000 0.234 194 G C -0.183 174.625 174.900 -0.153 0.000 1.137 194 G CA -0.124 44.897 45.100 -0.131 0.000 0.763 194 G HN 0.223 nan 8.290 nan 0.000 0.549 195 V N 1.520 121.332 119.914 -0.169 0.000 2.348 195 V HA 0.159 4.278 4.120 -0.000 0.000 0.270 195 V C 0.626 176.566 176.094 -0.257 0.000 1.037 195 V CA -0.609 61.577 62.300 -0.190 0.000 0.872 195 V CB 1.412 33.131 31.823 -0.174 0.000 1.002 195 V HN 0.123 nan 8.190 nan 0.000 0.464 196 D N 3.526 123.709 120.400 -0.362 0.000 2.097 196 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 196 D C 0.388 176.193 176.300 -0.825 0.000 0.989 196 D CA 1.965 55.584 54.000 -0.636 0.000 0.827 196 D CB 0.074 40.376 40.800 -0.830 0.000 0.966 196 D HN 0.494 nan 8.370 nan 0.000 0.456 197 F N 0.578 120.318 119.950 -0.350 0.000 2.307 197 F HA 0.275 4.802 4.527 -0.000 0.000 0.369 197 F C 0.315 176.019 175.800 -0.160 0.000 1.076 197 F CA -0.868 56.963 58.000 -0.281 0.000 1.149 197 F CB 0.995 39.706 39.000 -0.481 0.000 1.410 197 F HN -0.359 nan 8.300 nan 0.000 0.481 198 V N 5.172 125.085 119.914 -0.002 0.000 2.872 198 V HA 0.279 4.399 4.120 -0.000 0.000 0.307 198 V C 0.022 176.112 176.094 -0.007 0.000 1.072 198 V CA 0.061 62.314 62.300 -0.079 0.000 1.148 198 V CB 0.796 32.493 31.823 -0.211 0.000 0.954 198 V HN 0.534 nan 8.190 nan 0.000 0.490 199 I N 8.067 128.598 120.570 -0.065 0.000 2.531 199 I HA 0.362 4.532 4.170 -0.000 0.000 0.283 199 I C -2.120 173.968 176.117 -0.047 0.000 1.083 199 I CA -1.633 59.653 61.300 -0.022 0.000 1.071 199 I CB 1.868 39.825 38.000 -0.073 0.000 1.210 199 I HN 0.515 nan 8.210 nan 0.000 0.450 200 P HA 0.068 nan 4.420 nan 0.000 0.323 200 P C 0.435 177.809 177.300 0.124 0.000 1.374 200 P CA 0.541 63.678 63.100 0.060 0.000 0.798 200 P CB 0.204 32.021 31.700 0.195 0.000 1.763 201 G N -1.038 107.885 108.800 0.206 0.000 2.785 201 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.685 201 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.685 201 G C -0.147 174.896 174.900 0.238 0.000 1.480 201 G CA -0.306 44.995 45.100 0.335 0.000 0.915 201 G HN 0.833 nan 8.290 nan 0.000 0.576 202 N N 0.849 119.724 118.700 0.292 0.000 2.293 202 N HA 0.025 4.765 4.740 -0.000 0.000 0.253 202 N C 1.382 176.937 175.510 0.075 0.000 1.248 202 N CA 0.739 53.844 53.050 0.091 0.000 0.845 202 N CB 0.590 39.034 38.487 -0.071 0.000 1.073 202 N HN 0.708 nan 8.380 nan 0.000 0.464 203 D N 0.794 121.233 120.400 0.064 0.000 2.389 203 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 203 D C -0.147 176.178 176.300 0.042 0.000 1.055 203 D CA 0.242 54.266 54.000 0.040 0.000 0.856 203 D CB 0.027 40.840 40.800 0.023 0.000 0.957 203 D HN 0.705 nan 8.370 nan 0.000 0.509 204 D N -0.636 119.821 120.400 0.095 0.000 2.567 204 D HA 0.311 4.951 4.640 -0.000 0.000 0.268 204 D C 0.364 176.746 176.300 0.136 0.000 1.448 204 D CA -0.446 53.605 54.000 0.086 0.000 0.811 204 D CB 0.029 40.855 40.800 0.042 0.000 1.192 204 D HN 0.226 nan 8.370 nan 0.000 0.488 205 A N 1.180 124.099 122.820 0.166 0.000 2.296 205 A HA 0.485 4.805 4.320 -0.000 0.000 0.264 205 A C 1.491 179.121 177.584 0.076 0.000 1.097 205 A CA -0.403 51.737 52.037 0.172 0.000 0.811 205 A CB 0.171 19.234 19.000 0.106 0.000 1.072 205 A HN 0.330 nan 8.150 nan 0.000 0.495 206 I N -2.304 118.301 120.570 0.059 0.000 2.761 206 I HA 0.029 4.199 4.170 -0.000 0.000 0.261 206 I C 1.441 177.568 176.117 0.018 0.000 1.198 206 I CA 1.426 62.746 61.300 0.032 0.000 1.482 206 I CB -0.902 37.114 38.000 0.026 0.000 1.100 206 I HN 0.696 nan 8.210 nan 0.000 0.445 207 R N 0.792 121.298 120.500 0.010 0.000 2.221 207 R HA 0.355 4.695 4.340 -0.000 0.000 0.195 207 R C 2.198 178.489 176.300 -0.014 0.000 0.956 207 R CA 0.836 56.934 56.100 -0.004 0.000 1.064 207 R CB 0.111 30.405 30.300 -0.010 0.000 1.049 207 R HN 0.399 nan 8.270 nan 0.000 0.534 208 A N 1.283 124.092 122.820 -0.017 0.000 2.194 208 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 208 A C 1.878 179.450 177.584 -0.021 0.000 1.162 208 A CA 1.672 53.673 52.037 -0.060 0.000 0.674 208 A CB -0.405 18.595 19.000 0.000 0.000 0.789 208 A HN 0.171 nan 8.150 nan 0.000 0.470 209 V N -3.056 116.873 119.914 0.025 0.000 3.263 209 V HA -0.013 4.107 4.120 -0.000 0.000 0.208 209 V C 2.349 178.485 176.094 0.070 0.000 1.184 209 V CA 1.282 63.627 62.300 0.075 0.000 1.341 209 V CB -1.753 30.112 31.823 0.070 0.000 1.238 209 V HN 0.545 nan 8.190 nan 0.000 0.504 210 T N 0.283 114.858 114.554 0.035 0.000 2.780 210 T HA -0.403 3.947 4.350 -0.000 0.000 0.255 210 T C 1.735 176.428 174.700 -0.012 0.000 1.065 210 T CA 2.765 64.866 62.100 0.002 0.000 1.155 210 T CB -1.144 67.717 68.868 -0.011 0.000 0.837 210 T HN 0.300 nan 8.240 nan 0.000 0.479 211 L N -0.076 121.141 121.223 -0.009 0.000 1.933 211 L HA 0.023 4.363 4.340 -0.000 0.000 0.220 211 L C 2.575 179.423 176.870 -0.036 0.000 1.078 211 L CA 2.233 57.052 54.840 -0.035 0.000 0.773 211 L CB -1.009 41.027 42.059 -0.040 0.000 0.890 211 L HN 0.342 nan 8.230 nan 0.000 0.434 212 Y N -1.534 118.712 120.300 -0.090 0.000 2.293 212 Y HA -0.242 4.308 4.550 -0.000 0.000 0.291 212 Y C 2.239 178.102 175.900 -0.062 0.000 1.137 212 Y CA 0.800 58.844 58.100 -0.093 0.000 1.202 212 Y CB 0.152 38.575 38.460 -0.061 0.000 0.990 212 Y HN 0.224 nan 8.280 nan 0.000 0.537 213 L N -0.007 121.330 121.223 0.191 0.000 1.932 213 L HA -0.116 4.223 4.340 -0.000 0.000 0.217 213 L C 2.532 179.369 176.870 -0.056 0.000 1.077 213 L CA 2.507 57.416 54.840 0.115 0.000 0.765 213 L CB -1.384 40.739 42.059 0.106 0.000 0.888 213 L HN 0.198 nan 8.230 nan 0.000 0.433 214 G N -1.211 107.538 108.800 -0.084 0.000 2.475 214 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 214 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 214 G C 1.532 176.347 174.900 -0.141 0.000 1.125 214 G CA 1.008 46.029 45.100 -0.133 0.000 0.755 214 G HN 0.750 nan 8.290 nan 0.000 0.565 215 A N -0.177 122.555 122.820 -0.146 0.000 2.015 215 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 215 A C 2.457 179.906 177.584 -0.224 0.000 1.163 215 A CA 1.564 53.468 52.037 -0.223 0.000 0.646 215 A CB -0.217 18.568 19.000 -0.359 0.000 0.806 215 A HN 0.276 nan 8.150 nan 0.000 0.448 216 V N -0.670 119.146 119.914 -0.162 0.000 2.951 216 V HA -0.073 4.047 4.120 -0.000 0.000 0.255 216 V C 2.852 178.896 176.094 -0.084 0.000 1.088 216 V CA 1.289 63.492 62.300 -0.162 0.000 1.109 216 V CB -0.647 30.991 31.823 -0.308 0.000 0.724 216 V HN 0.576 nan 8.190 nan 0.000 0.471 217 A N 0.418 123.180 122.820 -0.096 0.000 1.930 217 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 217 A C 1.814 179.343 177.584 -0.092 0.000 1.175 217 A CA 1.285 53.268 52.037 -0.090 0.000 0.627 217 A CB -0.388 18.495 19.000 -0.196 0.000 0.815 217 A HN 0.571 nan 8.150 nan 0.000 0.443 218 A N -0.515 122.235 122.820 -0.117 0.000 3.091 218 A HA 0.503 4.822 4.320 -0.000 0.000 0.264 218 A C 0.672 178.187 177.584 -0.116 0.000 1.673 218 A CA 0.885 52.855 52.037 -0.113 0.000 1.362 218 A CB -0.787 18.140 19.000 -0.123 0.000 1.137 218 A HN 0.715 nan 8.150 nan 0.000 0.617 219 T N -2.090 112.406 114.554 -0.098 0.000 3.750 219 T HA -0.126 4.224 4.350 -0.000 0.000 0.210 219 T C 1.367 176.018 174.700 -0.082 0.000 0.699 219 T CA 1.104 63.147 62.100 -0.095 0.000 1.027 219 T CB -0.913 67.884 68.868 -0.117 0.000 0.856 219 T HN 0.245 nan 8.240 nan 0.000 0.334 220 V N 3.858 123.716 119.914 -0.093 0.000 2.453 220 V HA -0.106 4.013 4.120 -0.000 0.000 0.252 220 V C 2.807 178.864 176.094 -0.062 0.000 1.068 220 V CA 2.721 64.966 62.300 -0.092 0.000 1.070 220 V CB -1.091 30.659 31.823 -0.123 0.000 0.664 220 V HN 0.621 nan 8.190 nan 0.000 0.461 221 R N 0.785 121.255 120.500 -0.051 0.000 2.139 221 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 221 R C 0.667 176.941 176.300 -0.045 0.000 1.145 221 R CA 1.480 57.552 56.100 -0.046 0.000 0.976 221 R CB -0.004 30.265 30.300 -0.053 0.000 0.866 221 R HN 0.414 nan 8.270 nan 0.000 0.449 222 E N -0.093 120.079 120.200 -0.046 0.000 2.267 222 E HA 0.157 4.507 4.350 -0.000 0.000 0.241 222 E C -0.210 176.369 176.600 -0.035 0.000 0.950 222 E CA -0.102 56.275 56.400 -0.039 0.000 0.776 222 E CB 1.470 31.147 29.700 -0.038 0.000 1.207 222 E HN 0.495 nan 8.360 nan 0.000 0.436 223 G N 2.323 111.105 108.800 -0.031 0.000 2.853 223 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.202 223 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.202 223 G C 1.161 176.050 174.900 -0.018 0.000 1.118 223 G CA -0.191 44.893 45.100 -0.026 0.000 0.831 223 G HN 0.341 nan 8.290 nan 0.000 0.613 224 R N 0.599 121.090 120.500 -0.015 0.000 2.359 224 R HA 0.426 4.765 4.340 -0.000 0.000 0.231 224 R C 0.421 176.713 176.300 -0.012 0.000 0.913 224 R CA 0.570 56.663 56.100 -0.010 0.000 1.075 224 R CB -0.216 30.080 30.300 -0.007 0.000 1.087 224 R HN 0.107 nan 8.270 nan 0.000 0.515 225 S N 0.000 115.690 115.700 -0.016 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 225 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517