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 2wwl_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 0.000 176.417 176.300 0.194 0.000 1.140 8 M CA 0.000 55.483 55.300 0.306 0.000 0.988 8 M CB 0.000 32.833 32.600 0.389 0.000 1.302 9 L N 1.720 123.025 121.223 0.136 0.000 2.093 9 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 9 L C 2.157 179.076 176.870 0.081 0.000 1.085 9 L CA 1.141 56.037 54.840 0.093 0.000 0.755 9 L CB -0.595 41.506 42.059 0.070 0.000 0.904 9 L HN 0.233 nan 8.230 nan 0.000 0.435 10 K N 0.464 120.914 120.400 0.083 0.000 2.097 10 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 10 K C 1.769 178.420 176.600 0.086 0.000 1.050 10 K CA 1.289 57.618 56.287 0.070 0.000 0.938 10 K CB -0.552 31.984 32.500 0.059 0.000 0.718 10 K HN 0.221 nan 8.250 nan 0.000 0.442 11 A N 1.212 124.108 122.820 0.126 0.000 2.236 11 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 11 A C 1.735 179.465 177.584 0.243 0.000 1.287 11 A CA 0.846 52.984 52.037 0.169 0.000 0.909 11 A CB -0.907 18.197 19.000 0.174 0.000 0.839 11 A HN 0.337 nan 8.150 nan 0.000 0.486 12 G N -1.474 107.401 108.800 0.125 0.000 2.838 12 G HA2 0.349 4.309 3.960 -0.000 0.000 0.210 12 G HA3 0.349 4.309 3.960 -0.000 0.000 0.210 12 G C 0.212 175.026 174.900 -0.143 0.000 1.153 12 G CA 0.318 45.433 45.100 0.024 0.000 0.778 12 G HN 0.271 nan 8.290 nan 0.000 0.539 13 V N 0.428 120.288 119.914 -0.090 0.000 2.448 13 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 13 V C 0.044 176.075 176.094 -0.106 0.000 1.025 13 V CA -0.614 61.531 62.300 -0.258 0.000 0.859 13 V CB 1.389 33.072 31.823 -0.232 0.000 0.988 13 V HN 0.434 nan 8.190 nan 0.000 0.431 14 H N 3.491 122.315 119.070 -0.409 0.000 2.302 14 H HA 0.332 4.887 4.556 -0.000 0.000 0.252 14 H C -0.284 174.909 175.328 -0.225 0.000 1.017 14 H CA -0.241 55.684 56.048 -0.205 0.000 1.404 14 H CB 0.421 30.137 29.762 -0.076 0.000 1.394 14 H HN 0.482 nan 8.280 nan 0.000 0.560 15 F N 1.296 121.360 119.950 0.190 0.000 2.905 15 F HA -0.204 4.323 4.527 -0.000 0.000 0.291 15 F C 1.124 176.997 175.800 0.123 0.000 1.002 15 F CA 0.328 58.397 58.000 0.116 0.000 0.978 15 F CB -1.758 37.284 39.000 0.071 0.000 1.036 15 F HN 0.451 nan 8.300 nan 0.000 0.820 16 G N 0.019 108.986 108.800 0.279 0.000 2.832 16 G HA2 0.425 4.385 3.960 -0.000 0.000 0.187 16 G HA3 0.425 4.385 3.960 -0.000 0.000 0.187 16 G C 0.027 175.084 174.900 0.262 0.000 1.817 16 G CA 0.527 45.760 45.100 0.221 0.000 0.896 16 G HN 0.806 nan 8.290 nan 0.000 0.453 17 H N -2.953 116.180 119.070 0.105 0.000 3.046 17 H HA 0.550 5.106 4.556 -0.000 0.000 0.363 17 H C -0.906 174.445 175.328 0.037 0.000 1.203 17 H CA -1.203 54.873 56.048 0.046 0.000 1.169 17 H CB 1.249 31.027 29.762 0.026 0.000 1.851 17 H HN 0.401 nan 8.280 nan 0.000 0.546 18 Q N 0.125 119.841 119.800 -0.140 0.000 1.770 18 Q HA -0.219 4.121 4.340 -0.000 0.000 0.062 18 Q C -0.205 175.551 176.000 -0.407 0.000 1.307 18 Q CA 1.163 56.760 55.803 -0.343 0.000 0.199 18 Q CB -1.328 27.088 28.738 -0.536 0.000 4.790 18 Q HN 1.068 nan 8.270 nan 0.000 0.301 19 T N -1.714 112.409 114.554 -0.718 0.000 3.416 19 T HA 0.238 4.588 4.350 -0.000 0.000 0.298 19 T C 0.635 174.899 174.700 -0.726 0.000 0.874 19 T CA 0.745 62.247 62.100 -0.997 0.000 0.901 19 T CB 0.301 68.950 68.868 -0.365 0.000 1.215 19 T HN 0.592 nan 8.240 nan 0.000 0.677 20 R N -1.138 119.172 120.500 -0.318 0.000 2.551 20 R HA 0.351 4.691 4.340 -0.000 0.000 0.316 20 R C 1.015 177.422 176.300 0.178 0.000 0.934 20 R CA -0.326 55.824 56.100 0.083 0.000 1.117 20 R CB -0.231 30.077 30.300 0.013 0.000 1.626 20 R HN 0.333 nan 8.270 nan 0.000 0.513 21 Y N 2.169 122.473 120.300 0.006 0.000 2.177 21 Y HA -0.031 4.519 4.550 -0.000 0.000 0.291 21 Y C 0.582 176.294 175.900 -0.314 0.000 1.117 21 Y CA 0.435 58.436 58.100 -0.166 0.000 1.114 21 Y CB -0.029 38.357 38.460 -0.124 0.000 1.017 21 Y HN 0.062 nan 8.280 nan 0.000 0.505 22 W N 0.498 122.018 121.300 0.366 0.000 3.076 22 W HA -0.287 4.373 4.660 -0.000 0.000 0.180 22 W C -1.324 175.172 176.519 -0.038 0.000 0.636 22 W CA -0.223 57.144 57.345 0.037 0.000 0.459 22 W CB -1.005 28.428 29.460 -0.045 0.000 2.854 22 W HN 0.218 nan 8.180 nan 0.000 0.416 23 N N 2.843 121.720 118.700 0.296 0.000 2.408 23 N HA 0.333 5.072 4.740 -0.000 0.000 0.280 23 N C -1.366 174.240 175.510 0.160 0.000 1.002 23 N CA -1.523 51.589 53.050 0.103 0.000 0.907 23 N CB 2.077 40.537 38.487 -0.045 0.000 1.161 23 N HN 0.089 nan 8.380 nan 0.000 0.488 24 P HA 0.124 nan 4.420 nan 0.000 0.245 24 P C 0.027 177.343 177.300 0.028 0.000 1.203 24 P CA 0.681 63.851 63.100 0.117 0.000 0.792 24 P CB 0.489 32.222 31.700 0.055 0.000 0.997 25 K N -0.589 119.794 120.400 -0.028 0.000 2.440 25 K HA 0.368 4.687 4.320 -0.000 0.000 0.206 25 K C 0.844 177.361 176.600 -0.138 0.000 1.025 25 K CA 0.096 56.353 56.287 -0.050 0.000 1.135 25 K CB 0.220 32.704 32.500 -0.026 0.000 0.856 25 K HN 0.091 nan 8.250 nan 0.000 0.502 26 M N -0.423 118.987 119.600 -0.317 0.000 2.621 26 M HA 0.123 4.603 4.480 -0.000 0.000 0.421 26 M C 1.104 176.916 176.300 -0.813 0.000 1.180 26 M CA -0.058 54.692 55.300 -0.917 0.000 0.875 26 M CB 0.778 32.742 32.600 -1.060 0.000 1.572 26 M HN -0.086 nan 8.290 nan 0.000 0.541 27 K N 2.436 122.643 120.400 -0.323 0.000 2.052 27 K HA -0.146 4.174 4.320 -0.000 0.000 0.215 27 K C -0.930 175.514 176.600 -0.261 0.000 1.053 27 K CA 1.926 58.077 56.287 -0.228 0.000 0.934 27 K CB -0.440 32.014 32.500 -0.078 0.000 0.717 27 K HN 0.209 nan 8.250 nan 0.000 0.450 28 P HA -0.013 nan 4.420 nan 0.000 0.249 28 P C 0.078 177.472 177.300 0.157 0.000 1.229 28 P CA 0.425 63.528 63.100 0.004 0.000 0.788 28 P CB -0.089 31.657 31.700 0.077 0.000 1.072 29 F N -1.507 118.442 119.950 -0.001 0.000 2.814 29 F HA 0.570 5.096 4.527 -0.000 0.000 0.326 29 F C -0.292 175.428 175.800 -0.133 0.000 1.159 29 F CA -1.171 56.847 58.000 0.030 0.000 1.234 29 F CB 0.081 39.076 39.000 -0.008 0.000 1.016 29 F HN -0.288 nan 8.300 nan 0.000 0.510 30 I N 2.313 122.754 120.570 -0.214 0.000 2.619 30 I HA 0.679 4.849 4.170 -0.000 0.000 0.292 30 I C -1.563 174.370 176.117 -0.305 0.000 1.100 30 I CA -0.956 60.058 61.300 -0.476 0.000 1.043 30 I CB 1.897 39.629 38.000 -0.448 0.000 1.239 30 I HN 0.198 nan 8.210 nan 0.000 0.420 31 F N 4.188 124.048 119.950 -0.149 0.000 3.016 31 F HA 0.967 5.494 4.527 -0.000 0.000 0.324 31 F C -0.065 175.778 175.800 0.072 0.000 1.196 31 F CA -0.924 57.017 58.000 -0.098 0.000 0.929 31 F CB 0.673 39.614 39.000 -0.098 0.000 1.440 31 F HN 0.718 nan 8.300 nan 0.000 0.505 32 G N -0.356 108.676 108.800 0.385 0.000 3.224 32 G HA2 0.528 4.488 3.960 -0.000 0.000 0.684 32 G HA3 0.528 4.488 3.960 -0.000 0.000 0.684 32 G C -0.526 174.502 174.900 0.214 0.000 1.180 32 G CA -0.264 45.010 45.100 0.289 0.000 1.099 32 G HN 2.103 nan 8.290 nan 0.000 0.476 33 A N 2.195 125.094 122.820 0.131 0.000 2.654 33 A HA 0.400 4.720 4.320 -0.000 0.000 0.203 33 A C 1.399 179.018 177.584 0.058 0.000 1.306 33 A CA 1.059 53.140 52.037 0.074 0.000 1.041 33 A CB 0.174 19.239 19.000 0.108 0.000 1.217 33 A HN 0.794 nan 8.150 nan 0.000 0.510 34 R N -0.087 120.450 120.500 0.062 0.000 2.290 34 R HA 0.138 4.478 4.340 -0.000 0.000 0.197 34 R C 0.632 176.955 176.300 0.039 0.000 0.913 34 R CA 0.927 57.052 56.100 0.043 0.000 1.040 34 R CB 0.082 30.401 30.300 0.032 0.000 0.992 34 R HN 0.418 nan 8.270 nan 0.000 0.500 35 N N 0.002 118.730 118.700 0.047 0.000 2.282 35 N HA 0.035 4.775 4.740 -0.000 0.000 0.185 35 N C -0.394 175.144 175.510 0.047 0.000 1.099 35 N CA 0.155 53.232 53.050 0.046 0.000 0.878 35 N CB 0.686 39.202 38.487 0.047 0.000 0.993 35 N HN -0.105 nan 8.380 nan 0.000 0.481 36 K N -0.782 119.639 120.400 0.035 0.000 3.399 36 K HA -0.084 4.236 4.320 -0.000 0.000 0.298 36 K C -1.273 175.334 176.600 0.013 0.000 1.326 36 K CA 0.211 56.507 56.287 0.015 0.000 0.874 36 K CB -2.076 30.433 32.500 0.016 0.000 1.403 36 K HN 0.041 nan 8.250 nan 0.000 0.492 37 V N 1.546 121.473 119.914 0.023 0.000 2.668 37 V HA 0.248 4.368 4.120 -0.000 0.000 0.304 37 V C 0.109 176.222 176.094 0.031 0.000 1.071 37 V CA -0.939 61.377 62.300 0.026 0.000 0.894 37 V CB 1.922 33.761 31.823 0.027 0.000 1.008 37 V HN 0.194 nan 8.190 nan 0.000 0.425 38 H N 4.749 123.821 119.070 0.004 0.000 3.034 38 H HA 0.393 4.949 4.556 -0.000 0.000 0.324 38 H C -0.290 174.955 175.328 -0.138 0.000 1.015 38 H CA 0.587 56.625 56.048 -0.017 0.000 1.429 38 H CB 0.487 30.274 29.762 0.041 0.000 1.429 38 H HN 0.455 nan 8.280 nan 0.000 0.585 39 I N 5.624 126.146 120.570 -0.080 0.000 2.533 39 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 39 I C 0.552 176.214 176.117 -0.759 0.000 1.056 39 I CA -0.821 60.321 61.300 -0.264 0.000 1.057 39 I CB 1.879 39.883 38.000 0.008 0.000 1.240 39 I HN 0.403 nan 8.210 nan 0.000 0.423 40 I N 1.289 121.551 120.570 -0.514 0.000 2.918 40 I HA 0.537 4.707 4.170 -0.000 0.000 0.316 40 I C -0.085 175.790 176.117 -0.402 0.000 1.001 40 I CA -0.605 60.361 61.300 -0.558 0.000 1.142 40 I CB 1.093 39.005 38.000 -0.146 0.000 1.356 40 I HN 0.478 nan 8.210 nan 0.000 0.524 41 N N 1.983 120.604 118.700 -0.132 0.000 2.525 41 N HA 0.301 5.041 4.740 -0.000 0.000 0.271 41 N C 0.098 175.624 175.510 0.027 0.000 1.194 41 N CA -0.240 52.922 53.050 0.186 0.000 0.964 41 N CB 0.989 39.602 38.487 0.210 0.000 1.126 41 N HN 0.697 nan 8.380 nan 0.000 0.452 42 L N 1.341 122.597 121.223 0.056 0.000 2.693 42 L HA 0.296 4.636 4.340 -0.000 0.000 0.235 42 L C 0.371 177.217 176.870 -0.040 0.000 1.127 42 L CA 0.288 55.130 54.840 0.003 0.000 0.914 42 L CB 0.154 42.245 42.059 0.053 0.000 1.193 42 L HN 0.514 nan 8.230 nan 0.000 0.502 43 E N -0.216 119.954 120.200 -0.050 0.000 2.603 43 E HA 0.100 4.450 4.350 -0.000 0.000 0.211 43 E C 0.571 177.091 176.600 -0.134 0.000 0.995 43 E CA 0.133 56.492 56.400 -0.069 0.000 0.990 43 E CB 0.591 30.269 29.700 -0.037 0.000 1.036 43 E HN 0.103 nan 8.360 nan 0.000 0.475 44 K N -1.025 119.246 120.400 -0.216 0.000 2.553 44 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 44 K C 0.959 177.298 176.600 -0.435 0.000 1.168 44 K CA 0.486 56.566 56.287 -0.345 0.000 1.043 44 K CB 1.044 33.213 32.500 -0.551 0.000 0.967 44 K HN 0.096 nan 8.250 nan 0.000 0.585 45 T N -2.334 111.962 114.554 -0.430 0.000 2.939 45 T HA -0.013 4.337 4.350 -0.000 0.000 0.254 45 T C 1.854 176.078 174.700 -0.793 0.000 1.041 45 T CA 0.557 62.173 62.100 -0.805 0.000 1.142 45 T CB -0.141 68.249 68.868 -0.798 0.000 0.874 45 T HN -0.118 nan 8.240 nan 0.000 0.452 46 V N 2.162 121.899 119.914 -0.295 0.000 2.649 46 V HA 0.075 4.195 4.120 -0.000 0.000 0.248 46 V C -0.492 175.597 176.094 -0.008 0.000 1.054 46 V CA 0.485 62.764 62.300 -0.035 0.000 1.073 46 V CB -1.537 30.306 31.823 0.033 0.000 0.699 46 V HN 0.320 nan 8.190 nan 0.000 0.463 47 P HA -0.154 nan 4.420 nan 0.000 0.208 47 P C 2.089 179.382 177.300 -0.011 0.000 1.189 47 P CA 1.508 64.584 63.100 -0.041 0.000 0.931 47 P CB -0.176 31.474 31.700 -0.084 0.000 0.783 48 M N -2.221 117.328 119.600 -0.085 0.000 2.195 48 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 48 M C 2.232 178.621 176.300 0.148 0.000 1.066 48 M CA 1.810 57.096 55.300 -0.023 0.000 1.089 48 M CB -1.721 30.800 32.600 -0.131 0.000 1.377 48 M HN 0.028 nan 8.290 nan 0.000 0.411 49 F N 0.796 120.759 119.950 0.021 0.000 2.039 49 F HA -0.254 4.273 4.527 -0.000 0.000 0.294 49 F C 2.208 178.064 175.800 0.093 0.000 1.130 49 F CA 0.618 58.671 58.000 0.087 0.000 1.189 49 F CB -0.619 38.467 39.000 0.143 0.000 0.983 49 F HN 0.216 nan 8.300 nan 0.000 0.471 50 N N 0.533 119.397 118.700 0.274 0.000 2.247 50 N HA -0.193 4.547 4.740 -0.000 0.000 0.189 50 N C 1.355 176.916 175.510 0.085 0.000 1.009 50 N CA 1.331 54.465 53.050 0.140 0.000 0.872 50 N CB -0.494 38.045 38.487 0.087 0.000 0.980 50 N HN 0.456 nan 8.380 nan 0.000 0.436 51 E N 0.055 120.310 120.200 0.092 0.000 2.112 51 E HA 0.079 4.429 4.350 -0.000 0.000 0.190 51 E C 1.689 178.322 176.600 0.055 0.000 0.979 51 E CA 0.763 57.197 56.400 0.056 0.000 0.814 51 E CB -0.052 29.684 29.700 0.061 0.000 0.762 51 E HN 0.346 nan 8.360 nan 0.000 0.460 52 A N 0.524 123.417 122.820 0.122 0.000 2.216 52 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 52 A C 1.800 179.386 177.584 0.004 0.000 1.160 52 A CA 0.875 52.989 52.037 0.128 0.000 0.725 52 A CB -0.189 18.955 19.000 0.241 0.000 0.784 52 A HN 0.152 nan 8.150 nan 0.000 0.472 53 L N -2.789 118.422 121.223 -0.021 0.000 2.749 53 L HA 0.238 4.578 4.340 -0.000 0.000 0.242 53 L C 2.215 179.022 176.870 -0.105 0.000 1.103 53 L CA 0.657 55.448 54.840 -0.082 0.000 0.906 53 L CB 0.120 42.152 42.059 -0.046 0.000 1.228 53 L HN 0.242 nan 8.230 nan 0.000 0.517 54 A N -0.341 122.434 122.820 -0.075 0.000 2.251 54 A HA 0.056 4.376 4.320 -0.000 0.000 0.209 54 A C 1.765 179.286 177.584 -0.106 0.000 1.187 54 A CA 0.519 52.512 52.037 -0.073 0.000 0.823 54 A CB -0.092 18.884 19.000 -0.040 0.000 0.846 54 A HN 0.346 nan 8.150 nan 0.000 0.486 55 E N -0.878 119.219 120.200 -0.171 0.000 2.413 55 E HA 0.182 4.532 4.350 -0.000 0.000 0.203 55 E C 1.331 177.721 176.600 -0.349 0.000 0.957 55 E CA -0.036 56.228 56.400 -0.226 0.000 0.950 55 E CB 0.160 29.712 29.700 -0.246 0.000 0.957 55 E HN 0.561 nan 8.360 nan 0.000 0.497 56 L N 1.116 122.092 121.223 -0.412 0.000 2.240 56 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 56 L C 1.302 178.044 176.870 -0.214 0.000 1.106 56 L CA 0.638 55.228 54.840 -0.417 0.000 0.793 56 L CB 0.083 41.913 42.059 -0.381 0.000 0.927 56 L HN 0.048 nan 8.230 nan 0.000 0.446 57 N N 0.121 118.729 118.700 -0.154 0.000 2.230 57 N HA -0.002 4.738 4.740 -0.000 0.000 0.202 57 N C 0.977 176.446 175.510 -0.069 0.000 1.119 57 N CA 0.290 53.281 53.050 -0.098 0.000 0.851 57 N CB 0.341 38.777 38.487 -0.084 0.000 0.990 57 N HN 0.472 nan 8.380 nan 0.000 0.497 58 K N 0.358 120.717 120.400 -0.069 0.000 2.358 58 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 58 K C 1.193 177.782 176.600 -0.018 0.000 1.030 58 K CA 0.155 56.419 56.287 -0.037 0.000 1.097 58 K CB 0.043 32.523 32.500 -0.034 0.000 0.862 58 K HN 0.140 nan 8.250 nan 0.000 0.534 59 I N -3.446 117.113 120.570 -0.019 0.000 3.941 59 I HA 0.440 4.610 4.170 -0.000 0.000 0.335 59 I C 0.884 177.008 176.117 0.012 0.000 1.402 59 I CA -0.390 60.919 61.300 0.015 0.000 1.112 59 I CB 1.044 39.082 38.000 0.063 0.000 1.043 59 I HN 0.045 nan 8.210 nan 0.000 0.395 60 A N 0.322 123.136 122.820 -0.010 0.000 2.603 60 A HA 0.396 4.716 4.320 -0.000 0.000 0.277 60 A C 1.340 178.917 177.584 -0.012 0.000 1.158 60 A CA -0.083 51.948 52.037 -0.010 0.000 0.962 60 A CB 0.009 18.990 19.000 -0.033 0.000 1.189 60 A HN 0.277 nan 8.150 nan 0.000 0.552 61 S N 0.421 116.116 115.700 -0.008 0.000 2.634 61 S HA 0.093 4.563 4.470 -0.000 0.000 0.221 61 S C 1.169 175.770 174.600 0.002 0.000 0.952 61 S CA 0.453 58.650 58.200 -0.006 0.000 0.930 61 S CB -0.208 62.987 63.200 -0.008 0.000 0.780 61 S HN 0.810 nan 8.310 nan 0.000 0.498 62 R N -0.004 120.501 120.500 0.008 0.000 2.424 62 R HA 0.182 4.522 4.340 -0.000 0.000 0.300 62 R C -1.021 175.290 176.300 0.019 0.000 0.730 62 R CA -0.634 55.474 56.100 0.013 0.000 0.969 62 R CB -0.288 30.022 30.300 0.016 0.000 1.669 62 R HN -0.112 nan 8.270 nan 0.000 0.500 63 K N 0.766 121.179 120.400 0.022 0.000 6.236 63 K HA -0.130 4.190 4.320 -0.000 0.000 0.607 63 K C 0.665 177.290 176.600 0.042 0.000 1.570 63 K CA 0.880 57.188 56.287 0.034 0.000 1.551 63 K CB -1.208 31.315 32.500 0.038 0.000 1.812 63 K HN 0.577 nan 8.250 nan 0.000 0.338 64 G N 2.130 110.961 108.800 0.051 0.000 2.421 64 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 64 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 64 G C 0.232 175.181 174.900 0.082 0.000 1.143 64 G CA 0.369 45.510 45.100 0.068 0.000 0.784 64 G HN 0.547 nan 8.290 nan 0.000 0.541 65 K N -0.189 120.274 120.400 0.105 0.000 3.162 65 K HA -0.150 4.170 4.320 -0.000 0.000 0.268 65 K C 0.092 176.794 176.600 0.169 0.000 1.062 65 K CA 0.400 56.771 56.287 0.141 0.000 0.769 65 K CB -2.246 30.293 32.500 0.065 0.000 1.274 65 K HN 0.501 nan 8.250 nan 0.000 0.478 66 I N 1.098 121.776 120.570 0.180 0.000 2.587 66 I HA -0.023 4.146 4.170 -0.000 0.000 0.284 66 I C 0.720 176.999 176.117 0.269 0.000 1.134 66 I CA -0.151 61.290 61.300 0.235 0.000 1.410 66 I CB 0.111 38.254 38.000 0.238 0.000 1.392 66 I HN 0.084 nan 8.210 nan 0.000 0.545 67 L N 8.224 129.648 121.223 0.336 0.000 2.362 67 L HA 0.603 4.942 4.340 -0.000 0.000 0.275 67 L C -1.003 176.157 176.870 0.484 0.000 0.998 67 L CA -0.122 54.910 54.840 0.321 0.000 0.820 67 L CB 1.309 43.495 42.059 0.211 0.000 1.270 67 L HN 0.186 nan 8.230 nan 0.000 0.415 68 F N 4.170 124.266 119.950 0.244 0.000 2.440 68 F HA 0.812 5.339 4.527 -0.000 0.000 0.328 68 F C 0.086 176.011 175.800 0.209 0.000 1.070 68 F CA -1.078 57.135 58.000 0.355 0.000 1.011 68 F CB 1.982 41.193 39.000 0.351 0.000 1.226 68 F HN 0.289 nan 8.300 nan 0.000 0.491 69 V N 0.001 120.073 119.914 0.263 0.000 3.098 69 V HA 0.780 4.900 4.120 -0.000 0.000 0.294 69 V C -0.997 175.084 176.094 -0.022 0.000 1.351 69 V CA -0.273 62.052 62.300 0.042 0.000 0.999 69 V CB 2.176 33.882 31.823 -0.195 0.000 1.104 69 V HN 0.944 nan 8.190 nan 0.000 0.438 70 G N 3.067 111.867 108.800 -0.001 0.000 3.391 70 G HA2 0.385 4.344 3.960 -0.000 0.000 0.257 70 G HA3 0.385 4.344 3.960 -0.000 0.000 0.257 70 G C -0.688 174.235 174.900 0.038 0.000 3.853 70 G CA 0.007 45.108 45.100 0.002 0.000 0.453 70 G HN 0.786 nan 8.290 nan 0.000 0.287 71 T N 2.376 116.956 114.554 0.043 0.000 2.824 71 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 71 T C 0.728 175.410 174.700 -0.030 0.000 0.995 71 T CA -0.581 61.532 62.100 0.021 0.000 1.009 71 T CB 1.925 70.827 68.868 0.057 0.000 0.955 71 T HN 0.666 nan 8.240 nan 0.000 0.452 72 K N 1.399 121.743 120.400 -0.095 0.000 2.548 72 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 72 K C 0.068 176.604 176.600 -0.106 0.000 1.714 72 K CA -0.358 55.843 56.287 -0.143 0.000 1.024 72 K CB 0.338 32.910 32.500 0.120 0.000 1.484 72 K HN 0.425 nan 8.250 nan 0.000 0.602 73 R N 0.416 120.864 120.500 -0.087 0.000 3.332 73 R HA -0.178 4.162 4.340 -0.000 0.000 0.263 73 R C 0.472 176.746 176.300 -0.043 0.000 1.053 73 R CA 1.015 57.070 56.100 -0.074 0.000 0.705 73 R CB -2.824 27.436 30.300 -0.067 0.000 1.166 73 R HN 0.658 nan 8.270 nan 0.000 0.427 74 A N -2.291 120.509 122.820 -0.034 0.000 2.692 74 A HA 0.623 4.943 4.320 -0.000 0.000 0.175 74 A C 0.879 178.453 177.584 -0.017 0.000 1.537 74 A CA 0.680 52.707 52.037 -0.016 0.000 1.134 74 A CB 0.577 19.581 19.000 0.006 0.000 1.419 74 A HN 0.674 nan 8.150 nan 0.000 0.514 75 A N -1.167 121.639 122.820 -0.024 0.000 2.736 75 A HA 0.465 4.785 4.320 -0.000 0.000 0.222 75 A C 1.380 178.944 177.584 -0.033 0.000 1.267 75 A CA 1.159 53.184 52.037 -0.019 0.000 1.026 75 A CB -0.611 18.390 19.000 0.001 0.000 1.281 75 A HN 0.404 nan 8.150 nan 0.000 0.577 76 S N 0.446 116.113 115.700 -0.055 0.000 2.419 76 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 76 S C 1.308 175.839 174.600 -0.115 0.000 1.016 76 S CA 1.622 59.781 58.200 -0.068 0.000 0.974 76 S CB -0.203 62.936 63.200 -0.101 0.000 0.786 76 S HN 0.652 nan 8.310 nan 0.000 0.492 77 E N 0.134 120.247 120.200 -0.145 0.000 2.445 77 E HA 0.203 4.553 4.350 -0.000 0.000 0.189 77 E C 1.459 177.988 176.600 -0.119 0.000 1.069 77 E CA 0.295 56.596 56.400 -0.165 0.000 0.871 77 E CB 0.185 29.784 29.700 -0.168 0.000 0.991 77 E HN 0.526 nan 8.360 nan 0.000 0.481 78 A N 0.544 123.312 122.820 -0.087 0.000 1.909 78 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 78 A C 2.301 179.840 177.584 -0.074 0.000 1.247 78 A CA 0.075 52.072 52.037 -0.066 0.000 0.660 78 A CB -0.404 18.576 19.000 -0.035 0.000 0.910 78 A HN 0.105 nan 8.150 nan 0.000 0.465 79 V N 1.838 121.726 119.914 -0.043 0.000 2.353 79 V HA -0.454 3.666 4.120 -0.000 0.000 0.260 79 V C 2.381 178.423 176.094 -0.087 0.000 1.091 79 V CA 2.664 64.972 62.300 0.013 0.000 1.088 79 V CB -1.208 30.658 31.823 0.072 0.000 0.672 79 V HN 0.656 nan 8.190 nan 0.000 0.455 80 K N 1.382 121.597 120.400 -0.308 0.000 2.034 80 K HA -0.284 4.036 4.320 -0.000 0.000 0.214 80 K C 1.694 177.991 176.600 -0.506 0.000 1.051 80 K CA 2.213 58.026 56.287 -0.790 0.000 0.931 80 K CB -0.701 31.325 32.500 -0.791 0.000 0.715 80 K HN 0.786 nan 8.250 nan 0.000 0.446 81 D N 1.004 121.267 120.400 -0.229 0.000 2.269 81 D HA -0.040 4.600 4.640 -0.000 0.000 0.208 81 D C 1.792 178.048 176.300 -0.074 0.000 0.963 81 D CA 0.824 54.754 54.000 -0.116 0.000 0.864 81 D CB -0.084 40.669 40.800 -0.079 0.000 0.936 81 D HN 0.243 nan 8.370 nan 0.000 0.505 82 A N 0.783 123.581 122.820 -0.037 0.000 1.972 82 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 82 A C 2.224 179.790 177.584 -0.030 0.000 1.169 82 A CA 1.713 53.768 52.037 0.030 0.000 0.635 82 A CB -0.776 18.315 19.000 0.151 0.000 0.810 82 A HN 0.350 nan 8.150 nan 0.000 0.446 83 A N -0.442 122.269 122.820 -0.181 0.000 1.909 83 A HA 0.375 4.695 4.320 -0.000 0.000 0.215 83 A C 1.027 178.398 177.584 -0.355 0.000 1.392 83 A CA 0.573 52.278 52.037 -0.555 0.000 0.599 83 A CB -0.952 17.837 19.000 -0.352 0.000 1.029 83 A HN 0.748 nan 8.150 nan 0.000 0.480 84 L N 0.283 121.404 121.223 -0.169 0.000 3.875 84 L HA -0.207 4.133 4.340 -0.000 0.000 0.525 84 L C 0.204 176.946 176.870 -0.214 0.000 1.053 84 L CA 0.487 55.249 54.840 -0.130 0.000 0.776 84 L CB -1.787 40.249 42.059 -0.039 0.000 1.082 84 L HN 0.533 nan 8.230 nan 0.000 0.732 85 S N -0.229 115.248 115.700 -0.372 0.000 2.703 85 S HA 0.449 4.919 4.470 -0.000 0.000 0.273 85 S C 0.407 174.782 174.600 -0.375 0.000 1.178 85 S CA -0.222 57.791 58.200 -0.312 0.000 0.838 85 S CB 1.158 64.178 63.200 -0.298 0.000 1.178 85 S HN 0.459 nan 8.310 nan 0.000 0.494 86 C N 0.712 119.908 119.300 -0.173 0.000 2.480 86 C HA 0.663 5.123 4.460 -0.000 0.000 0.317 86 C C 0.723 175.725 174.990 0.020 0.000 1.300 86 C CA 0.362 59.387 59.018 0.012 0.000 1.706 86 C CB -1.986 25.775 27.740 0.035 0.000 1.840 86 C HN 0.829 nan 8.230 nan 0.000 0.596 87 D N -1.437 118.826 120.400 -0.229 0.000 2.520 87 D HA 0.097 4.737 4.640 -0.000 0.000 0.386 87 D C -0.198 175.916 176.300 -0.310 0.000 1.267 87 D CA 0.240 54.205 54.000 -0.060 0.000 0.958 87 D CB 0.117 40.909 40.800 -0.013 0.000 1.462 87 D HN 0.410 nan 8.370 nan 0.000 0.438 88 Q N 0.087 119.412 119.800 -0.791 0.000 2.337 88 Q HA 0.715 5.055 4.340 -0.000 0.000 0.266 88 Q C -1.199 173.893 176.000 -1.512 0.000 1.023 88 Q CA -0.219 55.045 55.803 -0.898 0.000 0.829 88 Q CB 1.855 30.112 28.738 -0.801 0.000 1.306 88 Q HN 0.040 nan 8.270 nan 0.000 0.449 89 F N 0.884 120.614 119.950 -0.366 0.000 2.789 89 F HA 0.709 5.236 4.527 -0.000 0.000 0.319 89 F C -1.034 174.675 175.800 -0.153 0.000 1.168 89 F CA -1.152 56.688 58.000 -0.267 0.000 0.934 89 F CB 1.211 40.079 39.000 -0.219 0.000 1.375 89 F HN 0.474 nan 8.300 nan 0.000 0.480 90 F N -1.296 118.735 119.950 0.134 0.000 2.645 90 F HA 0.900 5.426 4.527 -0.000 0.000 0.310 90 F C -1.848 174.056 175.800 0.174 0.000 1.102 90 F CA -1.499 56.590 58.000 0.148 0.000 0.952 90 F CB 1.384 40.454 39.000 0.116 0.000 1.326 90 F HN 0.212 nan 8.300 nan 0.000 0.456 91 V N 2.769 122.964 119.914 0.470 0.000 2.567 91 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 91 V C -1.182 175.122 176.094 0.351 0.000 1.047 91 V CA -0.470 62.039 62.300 0.348 0.000 0.880 91 V CB 1.529 33.440 31.823 0.148 0.000 1.009 91 V HN 0.885 nan 8.190 nan 0.000 0.429 92 N N 2.119 121.063 118.700 0.406 0.000 2.823 92 N HA 0.626 5.366 4.740 -0.000 0.000 0.251 92 N C -0.867 174.892 175.510 0.414 0.000 1.392 92 N CA -0.633 52.591 53.050 0.289 0.000 0.864 92 N CB 1.949 40.536 38.487 0.167 0.000 1.481 92 N HN 0.897 nan 8.380 nan 0.000 0.508 93 H N -0.934 118.212 119.070 0.127 0.000 2.522 93 H HA -0.131 4.424 4.556 -0.000 0.000 0.117 93 H C -0.112 175.303 175.328 0.146 0.000 0.995 93 H CA 0.236 56.351 56.048 0.112 0.000 1.550 93 H CB -0.291 29.532 29.762 0.101 0.000 2.120 93 H HN 0.375 nan 8.280 nan 0.000 0.728 94 R N 0.630 121.297 120.500 0.279 0.000 2.638 94 R HA 0.034 4.374 4.340 -0.000 0.000 0.268 94 R C -0.052 176.428 176.300 0.301 0.000 1.006 94 R CA 0.542 56.771 56.100 0.215 0.000 1.088 94 R CB -0.119 30.262 30.300 0.135 0.000 0.950 94 R HN 0.627 nan 8.270 nan 0.000 0.419 95 W N 4.757 126.097 121.300 0.066 0.000 3.259 95 W HA 0.270 4.930 4.660 -0.000 0.000 0.331 95 W C -1.259 175.293 176.519 0.055 0.000 1.144 95 W CA -0.561 56.824 57.345 0.066 0.000 1.227 95 W CB 0.948 30.454 29.460 0.076 0.000 1.371 95 W HN 0.502 nan 8.180 nan 0.000 0.491 96 L N 3.791 124.715 121.223 -0.497 0.000 3.569 96 L HA 0.539 4.879 4.340 -0.000 0.000 0.178 96 L C 1.478 178.025 176.870 -0.538 0.000 1.286 96 L CA 0.074 54.723 54.840 -0.319 0.000 0.952 96 L CB -0.616 41.331 42.059 -0.187 0.000 1.540 96 L HN 0.434 nan 8.230 nan 0.000 0.661 97 G N -0.552 107.916 108.800 -0.552 0.000 2.621 97 G HA2 0.408 4.368 3.960 -0.000 0.000 0.271 97 G HA3 0.408 4.368 3.960 -0.000 0.000 0.271 97 G C -0.192 174.333 174.900 -0.624 0.000 1.236 97 G CA 0.036 44.887 45.100 -0.414 0.000 0.958 97 G HN 0.309 nan 8.290 nan 0.000 0.512 98 G N -0.833 107.832 108.800 -0.225 0.000 2.372 98 G HA2 0.414 4.374 3.960 -0.000 0.000 0.286 98 G HA3 0.414 4.374 3.960 -0.000 0.000 0.286 98 G C 0.275 175.166 174.900 -0.014 0.000 1.153 98 G CA -0.455 44.646 45.100 0.000 0.000 0.985 98 G HN 0.400 nan 8.290 nan 0.000 0.429 99 M N 2.881 122.521 119.600 0.067 0.000 2.496 99 M HA 0.316 4.796 4.480 -0.000 0.000 0.330 99 M C 1.020 177.561 176.300 0.401 0.000 1.133 99 M CA 0.220 55.574 55.300 0.089 0.000 0.964 99 M CB 0.649 33.182 32.600 -0.111 0.000 1.401 99 M HN 0.398 nan 8.290 nan 0.000 0.520 100 L N -0.966 120.520 121.223 0.439 0.000 2.858 100 L HA 0.204 4.544 4.340 -0.000 0.000 0.251 100 L C 1.744 178.754 176.870 0.232 0.000 1.149 100 L CA 0.206 55.266 54.840 0.366 0.000 0.955 100 L CB -0.004 42.193 42.059 0.230 0.000 1.289 100 L HN 0.328 nan 8.230 nan 0.000 0.542 101 T N -3.796 110.884 114.554 0.209 0.000 2.904 101 T HA -0.039 4.311 4.350 -0.000 0.000 0.243 101 T C 1.615 176.409 174.700 0.158 0.000 1.024 101 T CA 0.380 62.567 62.100 0.144 0.000 1.158 101 T CB -0.294 68.632 68.868 0.096 0.000 0.867 101 T HN -0.015 nan 8.240 nan 0.000 0.429 102 N N 0.281 119.060 118.700 0.132 0.000 2.651 102 N HA -0.074 4.666 4.740 -0.000 0.000 0.193 102 N C 0.966 176.561 175.510 0.141 0.000 1.149 102 N CA 0.127 53.235 53.050 0.098 0.000 0.933 102 N CB -0.869 37.638 38.487 0.033 0.000 0.974 102 N HN 0.543 nan 8.380 nan 0.000 0.448 103 W N 1.645 122.962 121.300 0.028 0.000 2.285 103 W HA -0.269 4.391 4.660 -0.000 0.000 0.290 103 W C 2.220 178.748 176.519 0.015 0.000 1.217 103 W CA 1.423 58.786 57.345 0.030 0.000 1.207 103 W CB -0.058 29.428 29.460 0.044 0.000 1.136 103 W HN 0.020 nan 8.180 nan 0.000 0.546 104 K N -0.711 119.789 120.400 0.167 0.000 2.113 104 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 104 K C 1.360 177.934 176.600 -0.042 0.000 1.047 104 K CA 2.293 58.624 56.287 0.073 0.000 0.928 104 K CB -0.365 32.174 32.500 0.066 0.000 0.716 104 K HN 0.251 nan 8.250 nan 0.000 0.446 105 T N -0.904 113.608 114.554 -0.070 0.000 3.125 105 T HA 0.053 4.403 4.350 -0.000 0.000 0.252 105 T C 1.806 176.422 174.700 -0.140 0.000 0.981 105 T CA 0.294 62.343 62.100 -0.085 0.000 1.069 105 T CB -0.104 68.735 68.868 -0.048 0.000 1.091 105 T HN -0.112 nan 8.240 nan 0.000 0.460 106 V N 2.695 122.524 119.914 -0.142 0.000 2.363 106 V HA -0.271 3.849 4.120 -0.000 0.000 0.254 106 V C 2.709 178.591 176.094 -0.354 0.000 1.074 106 V CA 2.103 64.285 62.300 -0.195 0.000 1.069 106 V CB -0.671 31.081 31.823 -0.119 0.000 0.659 106 V HN 0.283 nan 8.190 nan 0.000 0.455 107 R N 0.514 120.675 120.500 -0.565 0.000 2.080 107 R HA -0.199 4.140 4.340 -0.000 0.000 0.236 107 R C 2.226 178.286 176.300 -0.400 0.000 1.137 107 R CA 1.880 57.538 56.100 -0.737 0.000 0.943 107 R CB -0.684 29.081 30.300 -0.892 0.000 0.846 107 R HN 0.467 nan 8.270 nan 0.000 0.431 108 Q N -0.208 119.434 119.800 -0.265 0.000 2.181 108 Q HA -0.036 4.304 4.340 -0.000 0.000 0.205 108 Q C 2.054 177.968 176.000 -0.144 0.000 0.980 108 Q CA 2.092 57.793 55.803 -0.169 0.000 0.862 108 Q CB -0.115 28.553 28.738 -0.118 0.000 0.905 108 Q HN 0.300 nan 8.270 nan 0.000 0.429 109 S N -0.595 115.015 115.700 -0.150 0.000 2.515 109 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 109 S C 1.455 175.987 174.600 -0.114 0.000 0.987 109 S CA 0.731 58.861 58.200 -0.117 0.000 0.936 109 S CB 0.040 63.179 63.200 -0.102 0.000 0.766 109 S HN 0.332 nan 8.310 nan 0.000 0.528 110 I N -0.287 120.196 120.570 -0.146 0.000 4.032 110 I HA 0.144 4.314 4.170 -0.000 0.000 0.313 110 I C 1.825 177.873 176.117 -0.115 0.000 1.272 110 I CA 0.273 61.499 61.300 -0.123 0.000 1.307 110 I CB 0.150 38.065 38.000 -0.141 0.000 1.155 110 I HN -0.080 nan 8.210 nan 0.000 0.431 111 K N 1.189 121.509 120.400 -0.133 0.000 2.418 111 K HA 0.037 4.357 4.320 -0.000 0.000 0.195 111 K C 1.961 178.509 176.600 -0.087 0.000 1.035 111 K CA 0.420 56.641 56.287 -0.109 0.000 1.003 111 K CB -0.027 32.402 32.500 -0.118 0.000 0.793 111 K HN 0.234 nan 8.250 nan 0.000 0.494 112 R N 1.078 121.527 120.500 -0.086 0.000 2.070 112 R HA -0.130 4.209 4.340 -0.000 0.000 0.233 112 R C 2.203 178.465 176.300 -0.063 0.000 1.137 112 R CA 1.237 57.295 56.100 -0.070 0.000 0.945 112 R CB -0.387 29.872 30.300 -0.068 0.000 0.845 112 R HN 0.066 nan 8.270 nan 0.000 0.430 113 L N 1.117 122.301 121.223 -0.065 0.000 2.083 113 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 113 L C 2.004 178.839 176.870 -0.059 0.000 1.083 113 L CA 1.901 56.706 54.840 -0.058 0.000 0.752 113 L CB -0.330 41.695 42.059 -0.056 0.000 0.899 113 L HN 0.158 nan 8.230 nan 0.000 0.433 114 K N -1.149 119.212 120.400 -0.064 0.000 2.305 114 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 114 K C 1.417 177.982 176.600 -0.058 0.000 1.047 114 K CA 0.798 57.048 56.287 -0.061 0.000 0.976 114 K CB 0.123 32.584 32.500 -0.065 0.000 0.765 114 K HN 0.393 nan 8.250 nan 0.000 0.474 115 D N 0.720 121.086 120.400 -0.057 0.000 2.162 115 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 115 D C 1.662 177.926 176.300 -0.060 0.000 0.967 115 D CA 0.830 54.797 54.000 -0.054 0.000 0.840 115 D CB 0.160 40.930 40.800 -0.050 0.000 0.972 115 D HN 0.185 nan 8.370 nan 0.000 0.482 116 L N 1.114 122.300 121.223 -0.061 0.000 2.478 116 L HA -0.039 4.300 4.340 -0.000 0.000 0.223 116 L C 2.259 179.081 176.870 -0.079 0.000 1.140 116 L CA 0.349 55.149 54.840 -0.067 0.000 0.842 116 L CB -0.020 42.004 42.059 -0.059 0.000 0.953 116 L HN -0.108 nan 8.230 nan 0.000 0.452 117 E N 0.104 120.260 120.200 -0.073 0.000 2.187 117 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 117 E C 1.888 178.427 176.600 -0.101 0.000 1.004 117 E CA 2.016 58.370 56.400 -0.077 0.000 0.813 117 E CB 0.158 29.822 29.700 -0.060 0.000 0.736 117 E HN 0.596 nan 8.360 nan 0.000 0.468 118 T N -3.075 111.420 114.554 -0.098 0.000 2.990 118 T HA 0.078 4.428 4.350 -0.000 0.000 0.249 118 T C 1.590 176.212 174.700 -0.129 0.000 1.039 118 T CA -0.320 61.716 62.100 -0.106 0.000 1.036 118 T CB 0.208 69.033 68.868 -0.072 0.000 0.994 118 T HN -0.086 nan 8.240 nan 0.000 0.489 119 Q N 1.647 121.377 119.800 -0.118 0.000 2.170 119 Q HA -0.039 4.301 4.340 -0.000 0.000 0.203 119 Q C 2.464 178.346 176.000 -0.197 0.000 0.976 119 Q CA 1.390 57.120 55.803 -0.122 0.000 0.858 119 Q CB -0.754 27.935 28.738 -0.082 0.000 0.907 119 Q HN 0.585 nan 8.270 nan 0.000 0.433 120 S N 0.997 116.552 115.700 -0.241 0.000 2.383 120 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 120 S C 1.595 175.709 174.600 -0.809 0.000 1.030 120 S CA 1.806 59.782 58.200 -0.372 0.000 1.002 120 S CB 0.095 63.141 63.200 -0.255 0.000 0.829 120 S HN 0.615 nan 8.310 nan 0.000 0.467 121 Q N -0.833 118.564 119.800 -0.672 0.000 2.127 121 Q HA 0.378 4.718 4.340 -0.000 0.000 0.222 121 Q C -0.729 175.066 176.000 -0.341 0.000 0.794 121 Q CA -0.075 55.211 55.803 -0.862 0.000 1.010 121 Q CB 0.295 28.816 28.738 -0.361 0.000 1.170 121 Q HN 0.396 nan 8.270 nan 0.000 0.479 122 D N -1.134 119.125 120.400 -0.236 0.000 2.634 122 D HA 0.358 4.998 4.640 -0.000 0.000 0.236 122 D C 0.107 176.368 176.300 -0.065 0.000 1.323 122 D CA 0.439 54.405 54.000 -0.058 0.000 0.884 122 D CB 0.512 41.301 40.800 -0.019 0.000 1.496 122 D HN 0.175 nan 8.370 nan 0.000 0.525 123 G N 0.745 109.520 108.800 -0.041 0.000 3.953 123 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.175 123 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.175 123 G C 0.974 175.880 174.900 0.009 0.000 0.875 123 G CA 0.263 45.349 45.100 -0.024 0.000 0.908 123 G HN 0.318 nan 8.290 nan 0.000 0.367 124 T N 1.039 115.597 114.554 0.007 0.000 3.001 124 T HA 0.293 4.643 4.350 -0.000 0.000 0.251 124 T C 0.930 175.831 174.700 0.334 0.000 1.040 124 T CA 0.160 62.320 62.100 0.100 0.000 0.985 124 T CB 0.084 68.985 68.868 0.054 0.000 1.011 124 T HN 0.110 nan 8.240 nan 0.000 0.509 125 F N 1.740 121.688 119.950 -0.003 0.000 2.692 125 F HA 0.357 4.884 4.527 -0.000 0.000 0.303 125 F C 1.180 176.978 175.800 -0.002 0.000 1.114 125 F CA -0.890 57.109 58.000 -0.002 0.000 1.361 125 F CB 0.041 39.040 39.000 -0.002 0.000 1.063 125 F HN 0.131 nan 8.300 nan 0.000 0.550 126 D N -0.607 119.903 120.400 0.184 0.000 2.489 126 D HA 0.081 4.721 4.640 -0.000 0.000 0.231 126 D C 0.378 176.720 176.300 0.071 0.000 1.114 126 D CA 0.348 54.405 54.000 0.096 0.000 0.842 126 D CB 0.860 41.698 40.800 0.062 0.000 1.133 126 D HN 0.170 nan 8.370 nan 0.000 0.506 127 K N 1.297 121.748 120.400 0.085 0.000 2.621 127 K HA 0.393 4.713 4.320 -0.000 0.000 0.233 127 K C 0.292 176.934 176.600 0.070 0.000 0.972 127 K CA -0.125 56.197 56.287 0.059 0.000 0.988 127 K CB 1.953 34.479 32.500 0.044 0.000 1.187 127 K HN -0.146 nan 8.250 nan 0.000 0.471 128 L N 1.474 122.725 121.223 0.047 0.000 2.700 128 L HA 0.058 4.398 4.340 -0.000 0.000 0.234 128 L C 0.737 177.621 176.870 0.023 0.000 1.156 128 L CA -0.151 54.709 54.840 0.034 0.000 0.946 128 L CB -0.106 41.954 42.059 0.002 0.000 1.216 128 L HN 0.523 nan 8.230 nan 0.000 0.493 129 T N -3.049 111.520 114.554 0.025 0.000 2.867 129 T HA 0.053 4.403 4.350 -0.000 0.000 0.297 129 T C 1.018 175.731 174.700 0.022 0.000 0.989 129 T CA -0.326 61.785 62.100 0.018 0.000 1.159 129 T CB 1.146 70.024 68.868 0.016 0.000 0.928 129 T HN 0.180 nan 8.240 nan 0.000 0.538 130 K N 1.839 122.249 120.400 0.016 0.000 2.209 130 K HA -0.069 4.250 4.320 -0.000 0.000 0.204 130 K C 1.636 178.246 176.600 0.016 0.000 1.048 130 K CA 1.089 57.386 56.287 0.017 0.000 0.940 130 K CB -0.041 32.465 32.500 0.011 0.000 0.729 130 K HN 0.627 nan 8.250 nan 0.000 0.451 131 K N 0.610 121.018 120.400 0.013 0.000 2.630 131 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 131 K C 0.935 177.542 176.600 0.012 0.000 1.024 131 K CA 0.385 56.678 56.287 0.011 0.000 1.157 131 K CB 0.255 32.760 32.500 0.008 0.000 0.899 131 K HN 0.150 nan 8.250 nan 0.000 0.501 132 E N -0.974 119.236 120.200 0.017 0.000 2.768 132 E HA 0.070 4.420 4.350 -0.000 0.000 0.267 132 E C 1.193 177.809 176.600 0.026 0.000 1.138 132 E CA 0.587 56.997 56.400 0.018 0.000 1.914 132 E CB -0.521 29.191 29.700 0.021 0.000 2.770 132 E HN 0.076 nan 8.360 nan 0.000 1.037 133 A N 1.719 124.563 122.820 0.039 0.000 1.930 133 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 133 A C 2.123 179.738 177.584 0.052 0.000 1.175 133 A CA 1.137 53.211 52.037 0.062 0.000 0.627 133 A CB -0.401 18.645 19.000 0.076 0.000 0.815 133 A HN 0.236 nan 8.150 nan 0.000 0.443 134 L N -1.129 120.115 121.223 0.036 0.000 2.554 134 L HA 0.112 4.452 4.340 -0.000 0.000 0.225 134 L C 2.304 179.187 176.870 0.021 0.000 1.104 134 L CA 0.061 54.919 54.840 0.030 0.000 0.866 134 L CB -0.245 41.827 42.059 0.022 0.000 1.047 134 L HN 0.384 nan 8.230 nan 0.000 0.468 135 M N -0.689 118.921 119.600 0.018 0.000 2.254 135 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 135 M C 2.332 178.637 176.300 0.009 0.000 1.066 135 M CA 1.245 56.551 55.300 0.011 0.000 1.123 135 M CB -0.336 32.269 32.600 0.007 0.000 1.388 135 M HN 0.166 nan 8.290 nan 0.000 0.425 136 R N 0.487 120.994 120.500 0.012 0.000 2.093 136 R HA -0.037 4.303 4.340 -0.000 0.000 0.224 136 R C 1.803 178.107 176.300 0.007 0.000 1.101 136 R CA 1.510 57.613 56.100 0.006 0.000 0.979 136 R CB -0.619 29.685 30.300 0.006 0.000 0.877 136 R HN 0.239 nan 8.270 nan 0.000 0.441 137 T N 1.338 115.907 114.554 0.024 0.000 2.665 137 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 137 T C 1.842 176.552 174.700 0.016 0.000 1.035 137 T CA 1.763 63.880 62.100 0.027 0.000 1.151 137 T CB -0.220 68.673 68.868 0.041 0.000 0.862 137 T HN 0.338 nan 8.240 nan 0.000 0.438 138 R N 1.109 121.616 120.500 0.012 0.000 2.088 138 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 138 R C 2.508 178.809 176.300 0.000 0.000 1.136 138 R CA 2.257 58.362 56.100 0.007 0.000 0.926 138 R CB -0.273 30.031 30.300 0.007 0.000 0.837 138 R HN 0.519 nan 8.270 nan 0.000 0.429 139 E N 0.332 120.530 120.200 -0.003 0.000 2.331 139 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 139 E C 1.648 178.240 176.600 -0.015 0.000 1.008 139 E CA 1.304 57.698 56.400 -0.010 0.000 0.843 139 E CB -0.306 29.386 29.700 -0.013 0.000 0.761 139 E HN 0.411 nan 8.360 nan 0.000 0.507 140 L N 0.223 121.438 121.223 -0.013 0.000 2.347 140 L HA 0.137 4.477 4.340 -0.000 0.000 0.196 140 L C 1.806 178.664 176.870 -0.020 0.000 1.072 140 L CA 1.180 56.008 54.840 -0.020 0.000 0.817 140 L CB -0.298 41.748 42.059 -0.023 0.000 1.029 140 L HN -0.105 nan 8.230 nan 0.000 0.478 141 E N 0.595 120.788 120.200 -0.013 0.000 2.284 141 E HA -0.182 4.167 4.350 -0.000 0.000 0.200 141 E C 0.431 177.013 176.600 -0.030 0.000 1.008 141 E CA 0.845 57.234 56.400 -0.018 0.000 0.829 141 E CB -0.220 29.477 29.700 -0.007 0.000 0.744 141 E HN 0.365 nan 8.360 nan 0.000 0.491 142 K N 0.124 120.510 120.400 -0.023 0.000 3.109 142 K HA 0.315 4.635 4.320 -0.000 0.000 0.214 142 K C 0.942 177.528 176.600 -0.023 0.000 1.196 142 K CA -0.100 56.174 56.287 -0.023 0.000 1.115 142 K CB 0.642 33.135 32.500 -0.011 0.000 1.103 142 K HN 0.096 nan 8.250 nan 0.000 0.467 143 L N -0.738 120.468 121.223 -0.028 0.000 2.603 143 L HA 0.009 4.349 4.340 -0.000 0.000 0.189 143 L C 1.948 178.804 176.870 -0.023 0.000 1.082 143 L CA 0.142 54.968 54.840 -0.024 0.000 0.921 143 L CB 0.228 42.271 42.059 -0.026 0.000 1.694 143 L HN 0.230 nan 8.230 nan 0.000 0.491 144 E N 1.357 121.540 120.200 -0.029 0.000 2.267 144 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 144 E C 1.265 177.839 176.600 -0.044 0.000 0.998 144 E CA 1.521 57.907 56.400 -0.023 0.000 0.830 144 E CB -0.533 29.155 29.700 -0.021 0.000 0.751 144 E HN 0.591 nan 8.360 nan 0.000 0.491 145 N N 1.492 120.125 118.700 -0.112 0.000 2.069 145 N HA -0.226 4.514 4.740 -0.000 0.000 0.196 145 N C 1.374 176.798 175.510 -0.143 0.000 1.024 145 N CA 2.321 55.200 53.050 -0.285 0.000 0.869 145 N CB -0.502 37.838 38.487 -0.245 0.000 1.035 145 N HN 0.209 nan 8.380 nan 0.000 0.434 146 S N -0.554 115.158 115.700 0.020 0.000 2.593 146 S HA 0.360 4.830 4.470 -0.000 0.000 0.235 146 S C 1.800 176.491 174.600 0.151 0.000 1.059 146 S CA -0.522 57.765 58.200 0.145 0.000 0.953 146 S CB 0.501 63.812 63.200 0.185 0.000 0.897 146 S HN 0.124 nan 8.310 nan 0.000 0.507 147 L N 1.842 123.113 121.223 0.081 0.000 2.465 147 L HA 0.071 4.411 4.340 -0.000 0.000 0.224 147 L C 2.559 179.446 176.870 0.029 0.000 1.145 147 L CA 0.770 55.642 54.840 0.053 0.000 0.834 147 L CB -1.030 41.035 42.059 0.010 0.000 0.944 147 L HN 0.425 nan 8.230 nan 0.000 0.451 148 G N 0.683 109.509 108.800 0.043 0.000 2.547 148 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.221 148 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.221 148 G C 1.487 176.353 174.900 -0.056 0.000 1.140 148 G CA 1.060 46.181 45.100 0.035 0.000 0.760 148 G HN 0.511 nan 8.290 nan 0.000 0.583 149 G N -0.348 108.395 108.800 -0.094 0.000 2.719 149 G HA2 0.192 4.152 3.960 -0.000 0.000 0.211 149 G HA3 0.192 4.152 3.960 -0.000 0.000 0.211 149 G C 1.452 176.205 174.900 -0.245 0.000 1.140 149 G CA 0.406 45.241 45.100 -0.443 0.000 0.790 149 G HN 0.467 nan 8.290 nan 0.000 0.529 150 I N -0.695 119.829 120.570 -0.077 0.000 3.883 150 I HA 0.347 4.517 4.170 -0.000 0.000 0.326 150 I C 2.113 178.200 176.117 -0.051 0.000 1.283 150 I CA 0.145 61.441 61.300 -0.007 0.000 1.161 150 I CB 0.168 38.245 38.000 0.128 0.000 1.012 150 I HN 0.031 nan 8.210 nan 0.000 0.421 151 K N 0.685 121.030 120.400 -0.092 0.000 2.103 151 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 151 K C 0.715 177.221 176.600 -0.157 0.000 1.052 151 K CA 1.471 57.695 56.287 -0.105 0.000 0.945 151 K CB 0.206 32.655 32.500 -0.086 0.000 0.722 151 K HN 0.391 nan 8.250 nan 0.000 0.443 152 D N -0.026 120.233 120.400 -0.235 0.000 2.440 152 D HA -0.007 4.633 4.640 -0.000 0.000 0.216 152 D C 1.212 177.086 176.300 -0.709 0.000 1.150 152 D CA -0.025 53.794 54.000 -0.302 0.000 0.832 152 D CB 0.463 41.156 40.800 -0.179 0.000 0.992 152 D HN 0.251 nan 8.370 nan 0.000 0.502 153 M N 0.421 119.596 119.600 -0.707 0.000 2.080 153 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 153 M C 1.307 177.177 176.300 -0.717 0.000 1.068 153 M CA 2.504 57.216 55.300 -0.980 0.000 1.109 153 M CB 0.083 32.494 32.600 -0.314 0.000 1.342 153 M HN 0.204 nan 8.290 nan 0.000 0.405 154 G N -0.083 108.527 108.800 -0.316 0.000 2.148 154 G HA2 0.020 3.980 3.960 -0.000 0.000 0.203 154 G HA3 0.020 3.980 3.960 -0.000 0.000 0.203 154 G C 0.596 175.468 174.900 -0.047 0.000 0.993 154 G CA -0.001 44.998 45.100 -0.168 0.000 0.661 154 G HN 1.402 nan 8.290 nan 0.000 0.518 155 G N -0.699 108.122 108.800 0.036 0.000 2.722 155 G HA2 0.303 4.263 3.960 -0.000 0.000 0.686 155 G HA3 0.303 4.263 3.960 -0.000 0.000 0.686 155 G C 0.130 175.086 174.900 0.092 0.000 1.282 155 G CA -0.254 44.992 45.100 0.243 0.000 0.817 155 G HN 1.923 nan 8.290 nan 0.000 0.605 156 L N 0.326 121.492 121.223 -0.095 0.000 2.456 156 L HA -0.101 4.239 4.340 -0.000 0.000 0.574 156 L C -2.119 174.493 176.870 -0.429 0.000 1.000 156 L CA -0.146 54.384 54.840 -0.516 0.000 1.269 156 L CB -0.844 41.080 42.059 -0.226 0.000 1.865 156 L HN 0.729 nan 8.230 nan 0.000 0.941 157 P HA 0.274 nan 4.420 nan 0.000 0.279 157 P C -0.526 176.655 177.300 -0.198 0.000 1.239 157 P CA 0.003 62.922 63.100 -0.302 0.000 0.789 157 P CB 1.482 32.988 31.700 -0.324 0.000 0.933 158 D N -0.032 120.328 120.400 -0.068 0.000 2.411 158 D HA 0.257 4.897 4.640 -0.000 0.000 0.374 158 D C 0.032 176.358 176.300 0.044 0.000 1.187 158 D CA 0.232 54.217 54.000 -0.024 0.000 0.928 158 D CB 1.017 41.806 40.800 -0.020 0.000 1.402 158 D HN 0.459 nan 8.370 nan 0.000 0.478 159 A N 0.705 123.574 122.820 0.082 0.000 2.606 159 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 159 A C -2.080 175.615 177.584 0.185 0.000 1.082 159 A CA -0.615 51.518 52.037 0.160 0.000 0.685 159 A CB 1.984 21.091 19.000 0.179 0.000 1.284 159 A HN 0.043 nan 8.150 nan 0.000 0.408 160 L N 1.392 122.766 121.223 0.251 0.000 2.628 160 L HA 0.532 4.872 4.340 -0.000 0.000 0.258 160 L C -1.309 175.740 176.870 0.298 0.000 1.027 160 L CA -0.228 54.745 54.840 0.221 0.000 0.910 160 L CB 0.709 42.829 42.059 0.101 0.000 1.157 160 L HN 0.789 nan 8.230 nan 0.000 0.452 161 F N 5.301 125.380 119.950 0.216 0.000 2.506 161 F HA 0.668 5.195 4.527 -0.000 0.000 0.351 161 F C -0.350 175.471 175.800 0.034 0.000 1.136 161 F CA 0.442 58.507 58.000 0.108 0.000 1.298 161 F CB 0.761 39.687 39.000 -0.123 0.000 1.145 161 F HN 0.264 nan 8.300 nan 0.000 0.593 162 V N 6.865 125.979 119.914 -1.332 0.000 3.178 162 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 162 V C -0.306 175.027 176.094 -1.269 0.000 1.262 162 V CA -0.754 60.936 62.300 -1.016 0.000 1.030 162 V CB 1.593 33.172 31.823 -0.407 0.000 1.074 162 V HN 0.876 nan 8.190 nan 0.000 0.438 163 I N 0.371 120.561 120.570 -0.633 0.000 4.481 163 I HA 0.424 4.594 4.170 -0.000 0.000 0.353 163 I C -0.567 175.473 176.117 -0.128 0.000 1.296 163 I CA 0.539 61.663 61.300 -0.293 0.000 1.228 163 I CB 0.669 38.646 38.000 -0.039 0.000 1.725 163 I HN 0.863 nan 8.210 nan 0.000 0.608 164 D N -0.253 120.064 120.400 -0.138 0.000 2.579 164 D HA 0.786 5.426 4.640 -0.000 0.000 0.257 164 D C -0.118 176.149 176.300 -0.054 0.000 1.176 164 D CA 0.094 54.060 54.000 -0.056 0.000 0.914 164 D CB 2.344 43.147 40.800 0.004 0.000 1.431 164 D HN 0.001 nan 8.370 nan 0.000 0.454 165 A N 0.943 123.753 122.820 -0.018 0.000 2.584 165 A HA 0.196 4.516 4.320 -0.000 0.000 0.220 165 A C 0.124 177.725 177.584 0.028 0.000 1.182 165 A CA -0.128 51.917 52.037 0.013 0.000 1.043 165 A CB -0.066 18.933 19.000 -0.000 0.000 1.164 165 A HN 0.453 nan 8.150 nan 0.000 0.506 166 D N -0.967 119.387 120.400 -0.076 0.000 2.389 166 D HA 0.180 4.820 4.640 -0.000 0.000 0.206 166 D C 1.169 177.147 176.300 -0.536 0.000 1.055 166 D CA 0.582 54.412 54.000 -0.285 0.000 0.856 166 D CB 0.279 40.822 40.800 -0.428 0.000 0.957 166 D HN 0.558 nan 8.370 nan 0.000 0.509 167 H N -1.149 118.056 119.070 0.226 0.000 3.710 167 H HA 0.170 4.726 4.556 -0.000 0.000 0.245 167 H C 0.236 175.701 175.328 0.228 0.000 1.011 167 H CA 0.107 56.321 56.048 0.277 0.000 1.098 167 H CB 0.850 30.719 29.762 0.179 0.000 1.406 167 H HN -0.025 nan 8.280 nan 0.000 0.657 168 E N 2.269 122.583 120.200 0.190 0.000 2.598 168 E HA 0.059 4.409 4.350 -0.000 0.000 0.233 168 E C 1.162 177.763 176.600 0.001 0.000 1.173 168 E CA -0.096 56.317 56.400 0.021 0.000 1.473 168 E CB -0.122 29.532 29.700 -0.076 0.000 1.398 168 E HN 0.651 nan 8.360 nan 0.000 0.431 169 H N -0.629 118.471 119.070 0.049 0.000 2.512 169 H HA 0.107 4.662 4.556 -0.000 0.000 0.279 169 H C 1.529 176.897 175.328 0.068 0.000 0.999 169 H CA 0.116 56.183 56.048 0.031 0.000 1.283 169 H CB 0.306 30.079 29.762 0.018 0.000 1.421 169 H HN 0.078 nan 8.280 nan 0.000 0.554 170 I N 1.871 122.084 120.570 -0.596 0.000 2.226 170 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 170 I C 2.894 179.021 176.117 0.016 0.000 1.100 170 I CA 1.115 62.291 61.300 -0.207 0.000 1.374 170 I CB -1.176 36.824 38.000 -0.001 0.000 1.057 170 I HN 0.298 nan 8.210 nan 0.000 0.413 171 A N 1.892 124.724 122.820 0.020 0.000 1.883 171 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 171 A C 2.204 179.774 177.584 -0.023 0.000 1.186 171 A CA 1.684 53.720 52.037 -0.002 0.000 0.624 171 A CB -0.958 17.984 19.000 -0.097 0.000 0.822 171 A HN 0.477 nan 8.150 nan 0.000 0.444 172 I N -1.211 119.336 120.570 -0.037 0.000 3.083 172 I HA -0.142 4.028 4.170 -0.000 0.000 0.273 172 I C 2.145 178.245 176.117 -0.028 0.000 1.297 172 I CA 1.459 62.730 61.300 -0.047 0.000 1.452 172 I CB -0.298 37.677 38.000 -0.041 0.000 1.078 172 I HN 0.405 nan 8.210 nan 0.000 0.484 173 K N 1.798 122.197 120.400 -0.001 0.000 2.323 173 K HA -0.056 4.264 4.320 -0.000 0.000 0.232 173 K C 2.022 178.629 176.600 0.012 0.000 1.068 173 K CA 0.742 57.036 56.287 0.012 0.000 0.892 173 K CB -0.016 32.506 32.500 0.037 0.000 1.207 173 K HN 0.174 nan 8.250 nan 0.000 0.456 174 E N 0.616 120.836 120.200 0.033 0.000 2.171 174 E HA -0.179 4.171 4.350 -0.000 0.000 0.197 174 E C 0.769 177.391 176.600 0.036 0.000 0.997 174 E CA 1.751 58.178 56.400 0.046 0.000 0.810 174 E CB -0.271 29.479 29.700 0.083 0.000 0.738 174 E HN 0.299 nan 8.360 nan 0.000 0.467 175 A N -0.122 122.712 122.820 0.024 0.000 2.833 175 A HA 0.308 4.628 4.320 -0.000 0.000 0.293 175 A C 0.499 178.070 177.584 -0.021 0.000 1.338 175 A CA -0.353 51.689 52.037 0.009 0.000 0.959 175 A CB -0.192 18.811 19.000 0.006 0.000 1.094 175 A HN 0.177 nan 8.150 nan 0.000 0.569 176 N N -0.555 118.131 118.700 -0.024 0.000 2.297 176 N HA 0.039 4.779 4.740 -0.000 0.000 0.208 176 N C 0.672 176.170 175.510 -0.021 0.000 1.176 176 N CA 0.347 53.373 53.050 -0.039 0.000 0.882 176 N CB 0.105 38.557 38.487 -0.059 0.000 1.134 176 N HN 0.479 nan 8.380 nan 0.000 0.489 177 N N -0.203 118.493 118.700 -0.007 0.000 2.336 177 N HA 0.150 4.890 4.740 -0.000 0.000 0.189 177 N C 0.543 176.056 175.510 0.006 0.000 1.113 177 N CA 0.277 53.328 53.050 0.001 0.000 0.858 177 N CB 0.623 39.116 38.487 0.009 0.000 0.970 177 N HN 0.026 nan 8.380 nan 0.000 0.471 178 L N -1.286 119.939 121.223 0.003 0.000 2.878 178 L HA 0.423 4.763 4.340 -0.000 0.000 0.253 178 L C 0.991 177.858 176.870 -0.006 0.000 1.135 178 L CA 0.323 55.163 54.840 0.001 0.000 0.943 178 L CB 0.256 42.317 42.059 0.005 0.000 1.307 178 L HN 0.129 nan 8.230 nan 0.000 0.545 179 G N 0.687 109.483 108.800 -0.007 0.000 2.147 179 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 179 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 179 G C 0.169 175.071 174.900 0.004 0.000 1.005 179 G CA 0.277 45.375 45.100 -0.004 0.000 0.713 179 G HN 0.136 nan 8.290 nan 0.000 0.515 180 I N 1.867 122.438 120.570 0.001 0.000 2.441 180 I HA 0.295 4.465 4.170 -0.000 0.000 0.287 180 I C -1.524 174.605 176.117 0.019 0.000 1.049 180 I CA -3.276 58.036 61.300 0.019 0.000 1.381 180 I CB 0.455 38.460 38.000 0.009 0.000 1.409 180 I HN -0.037 nan 8.210 nan 0.000 0.523 181 P HA 0.162 nan 4.420 nan 0.000 0.276 181 P C -0.556 176.625 177.300 -0.199 0.000 1.243 181 P CA -0.128 62.959 63.100 -0.022 0.000 0.768 181 P CB 0.905 32.675 31.700 0.117 0.000 0.856 182 V N 5.148 124.867 119.914 -0.324 0.000 2.427 182 V HA 0.324 4.444 4.120 -0.000 0.000 0.286 182 V C -0.043 175.749 176.094 -0.504 0.000 1.034 182 V CA -0.274 61.854 62.300 -0.287 0.000 0.893 182 V CB 0.368 32.068 31.823 -0.204 0.000 0.982 182 V HN 0.323 nan 8.190 nan 0.000 0.452 183 F N 3.591 123.599 119.950 0.097 0.000 2.375 183 F HA 0.793 5.320 4.527 -0.000 0.000 0.361 183 F C 0.433 176.191 175.800 -0.070 0.000 1.117 183 F CA -0.300 57.765 58.000 0.108 0.000 1.037 183 F CB 1.595 40.662 39.000 0.112 0.000 1.192 183 F HN 0.589 nan 8.300 nan 0.000 0.452 184 A N 3.751 126.598 122.820 0.046 0.000 2.556 184 A HA 0.831 5.151 4.320 -0.000 0.000 0.294 184 A C -0.443 177.144 177.584 0.005 0.000 1.091 184 A CA -0.891 51.117 52.037 -0.049 0.000 0.704 184 A CB 1.240 20.196 19.000 -0.072 0.000 1.300 184 A HN 0.792 nan 8.150 nan 0.000 0.406 185 I N -0.539 120.012 120.570 -0.031 0.000 3.138 185 I HA 0.699 4.869 4.170 -0.000 0.000 0.288 185 I C -0.365 175.755 176.117 0.005 0.000 1.148 185 I CA -0.662 60.636 61.300 -0.004 0.000 1.315 185 I CB 1.042 39.024 38.000 -0.030 0.000 1.426 185 I HN 0.642 nan 8.210 nan 0.000 0.615 186 V N 1.144 121.069 119.914 0.018 0.000 2.891 186 V HA 0.699 4.819 4.120 -0.000 0.000 0.304 186 V C -1.329 174.775 176.094 0.017 0.000 1.171 186 V CA -0.574 61.738 62.300 0.020 0.000 0.943 186 V CB 1.129 32.972 31.823 0.033 0.000 1.037 186 V HN 1.118 nan 8.190 nan 0.000 0.427 187 D N 1.255 121.668 120.400 0.022 0.000 3.225 187 D HA 0.425 5.065 4.640 -0.000 0.000 0.294 187 D C 0.976 177.300 176.300 0.040 0.000 1.306 187 D CA 0.387 54.414 54.000 0.044 0.000 1.019 187 D CB 0.469 41.334 40.800 0.108 0.000 1.344 187 D HN 0.323 nan 8.370 nan 0.000 0.615 188 T N -0.767 113.842 114.554 0.092 0.000 2.720 188 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 188 T C 0.654 175.377 174.700 0.038 0.000 1.037 188 T CA 1.373 63.488 62.100 0.024 0.000 1.144 188 T CB -0.402 68.456 68.868 -0.017 0.000 0.864 188 T HN 0.396 nan 8.240 nan 0.000 0.444 189 N N 0.539 119.285 118.700 0.078 0.000 2.305 189 N HA 0.232 4.972 4.740 -0.000 0.000 0.248 189 N C -0.961 174.571 175.510 0.036 0.000 1.290 189 N CA -0.010 53.069 53.050 0.048 0.000 0.873 189 N CB 1.244 39.773 38.487 0.069 0.000 1.261 189 N HN 0.120 nan 8.380 nan 0.000 0.504 190 S N 0.616 116.339 115.700 0.038 0.000 2.500 190 S HA 0.499 4.969 4.470 -0.000 0.000 0.301 190 S C -0.863 173.736 174.600 -0.000 0.000 1.092 190 S CA -0.587 57.620 58.200 0.011 0.000 1.030 190 S CB 2.133 65.343 63.200 0.016 0.000 1.031 190 S HN 0.095 nan 8.310 nan 0.000 0.483 191 D N 2.180 122.575 120.400 -0.009 0.000 2.547 191 D HA 0.537 5.177 4.640 -0.000 0.000 0.231 191 D C -2.620 173.671 176.300 -0.015 0.000 1.099 191 D CA -1.253 52.737 54.000 -0.016 0.000 0.901 191 D CB 1.274 42.059 40.800 -0.024 0.000 1.478 191 D HN 0.206 nan 8.370 nan 0.000 0.471 192 P HA 0.273 nan 4.420 nan 0.000 0.285 192 P C -1.161 176.113 177.300 -0.044 0.000 1.259 192 P CA -0.353 62.725 63.100 -0.037 0.000 0.794 192 P CB 1.118 32.796 31.700 -0.037 0.000 0.940 193 D N 1.476 121.842 120.400 -0.057 0.000 2.362 193 D HA 0.415 5.055 4.640 -0.000 0.000 0.247 193 D C 1.019 177.265 176.300 -0.090 0.000 1.050 193 D CA 0.194 54.164 54.000 -0.051 0.000 0.839 193 D CB 2.211 42.999 40.800 -0.020 0.000 1.283 193 D HN 0.620 nan 8.370 nan 0.000 0.477 194 G N 0.976 109.730 108.800 -0.077 0.000 2.582 194 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.288 194 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.288 194 G C 0.034 174.854 174.900 -0.133 0.000 1.247 194 G CA -0.136 44.908 45.100 -0.094 0.000 0.972 194 G HN 0.504 nan 8.290 nan 0.000 0.557 195 V N 1.646 121.454 119.914 -0.177 0.000 2.673 195 V HA 0.465 4.585 4.120 -0.000 0.000 0.303 195 V C 0.468 176.296 176.094 -0.443 0.000 1.046 195 V CA 1.350 63.484 62.300 -0.277 0.000 1.126 195 V CB 1.267 32.934 31.823 -0.261 0.000 0.934 195 V HN 0.948 nan 8.190 nan 0.000 0.487 196 D N 2.356 122.427 120.400 -0.548 0.000 2.602 196 D HA 0.568 5.208 4.640 -0.000 0.000 0.236 196 D C -1.369 174.517 176.300 -0.691 0.000 1.209 196 D CA -0.456 53.197 54.000 -0.579 0.000 0.831 196 D CB 1.656 42.313 40.800 -0.237 0.000 1.478 196 D HN 0.267 nan 8.370 nan 0.000 0.438 197 F N 1.110 121.009 119.950 -0.085 0.000 2.507 197 F HA 0.503 5.030 4.527 -0.000 0.000 0.325 197 F C 0.075 175.906 175.800 0.053 0.000 1.116 197 F CA -1.156 56.850 58.000 0.010 0.000 0.930 197 F CB 1.909 40.943 39.000 0.057 0.000 1.146 197 F HN 0.092 nan 8.300 nan 0.000 0.447 198 V N 1.391 121.458 119.914 0.255 0.000 2.667 198 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 198 V C -0.526 175.685 176.094 0.195 0.000 1.048 198 V CA -0.845 61.558 62.300 0.171 0.000 0.928 198 V CB 2.133 34.038 31.823 0.136 0.000 1.004 198 V HN 0.733 nan 8.190 nan 0.000 0.444 199 I N 4.318 124.991 120.570 0.172 0.000 2.719 199 I HA 0.367 4.537 4.170 -0.000 0.000 0.275 199 I C -2.686 173.539 176.117 0.180 0.000 1.228 199 I CA -1.374 60.062 61.300 0.225 0.000 1.035 199 I CB 2.107 40.211 38.000 0.173 0.000 1.286 199 I HN 0.492 nan 8.210 nan 0.000 0.531 200 P HA 0.446 nan 4.420 nan 0.000 0.284 200 P C -0.007 177.324 177.300 0.051 0.000 1.253 200 P CA 0.226 63.361 63.100 0.059 0.000 0.800 200 P CB 2.546 34.285 31.700 0.066 0.000 0.961 201 G N 2.274 111.083 108.800 0.015 0.000 2.795 201 G HA2 0.271 4.230 3.960 -0.000 0.000 0.127 201 G HA3 0.271 4.230 3.960 -0.000 0.000 0.127 201 G C -1.263 173.570 174.900 -0.111 0.000 1.203 201 G CA -0.439 44.630 45.100 -0.050 0.000 1.145 201 G HN 0.696 nan 8.290 nan 0.000 0.580 202 N N 0.211 118.793 118.700 -0.198 0.000 2.629 202 N HA 0.238 4.978 4.740 -0.000 0.000 0.279 202 N C 0.015 175.441 175.510 -0.139 0.000 1.344 202 N CA 0.149 53.097 53.050 -0.171 0.000 0.789 202 N CB 2.141 40.434 38.487 -0.323 0.000 1.508 202 N HN 0.545 nan 8.380 nan 0.000 0.516 203 D N -0.856 119.435 120.400 -0.180 0.000 2.117 203 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 203 D C -0.554 175.651 176.300 -0.158 0.000 0.982 203 D CA 1.270 55.119 54.000 -0.252 0.000 0.828 203 D CB 0.067 40.476 40.800 -0.652 0.000 0.967 203 D HN 0.683 nan 8.370 nan 0.000 0.464 204 D N -1.282 119.041 120.400 -0.128 0.000 2.706 204 D HA 0.518 5.158 4.640 -0.000 0.000 0.229 204 D C -1.670 174.614 176.300 -0.026 0.000 1.145 204 D CA -0.211 53.756 54.000 -0.055 0.000 0.746 204 D CB 1.331 42.115 40.800 -0.026 0.000 2.093 204 D HN 0.266 nan 8.370 nan 0.000 0.473 205 A N 1.853 124.674 122.820 0.002 0.000 2.583 205 A HA 0.706 5.025 4.320 -0.000 0.000 0.299 205 A C 0.177 177.786 177.584 0.042 0.000 1.258 205 A CA -0.480 51.582 52.037 0.042 0.000 0.682 205 A CB 0.398 19.429 19.000 0.051 0.000 1.332 205 A HN 0.737 nan 8.150 nan 0.000 0.485 206 I N -2.707 117.899 120.570 0.060 0.000 3.976 206 I HA 0.377 4.547 4.170 -0.000 0.000 0.337 206 I C 0.955 177.101 176.117 0.049 0.000 1.359 206 I CA 0.419 61.748 61.300 0.049 0.000 1.098 206 I CB 0.082 38.114 38.000 0.053 0.000 1.027 206 I HN 0.653 nan 8.210 nan 0.000 0.394 207 R N -0.121 120.413 120.500 0.057 0.000 2.471 207 R HA 0.592 4.931 4.340 -0.000 0.000 0.326 207 R C 0.623 176.959 176.300 0.060 0.000 0.875 207 R CA 0.468 56.603 56.100 0.058 0.000 1.102 207 R CB -0.076 30.266 30.300 0.069 0.000 1.749 207 R HN 0.146 nan 8.270 nan 0.000 0.487 208 A N 0.903 123.750 122.820 0.046 0.000 2.084 208 A HA 0.367 4.687 4.320 -0.000 0.000 0.211 208 A C 1.617 179.223 177.584 0.037 0.000 2.280 208 A CA 0.484 52.536 52.037 0.026 0.000 1.128 208 A CB -0.340 18.612 19.000 -0.079 0.000 1.248 208 A HN -0.029 nan 8.150 nan 0.000 0.624 209 V N 1.007 120.921 119.914 0.001 0.000 2.237 209 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 209 V C 2.652 178.785 176.094 0.066 0.000 1.046 209 V CA 2.674 64.991 62.300 0.029 0.000 1.007 209 V CB -1.535 30.279 31.823 -0.014 0.000 0.638 209 V HN 0.632 nan 8.190 nan 0.000 0.445 210 T N 0.632 115.209 114.554 0.039 0.000 2.897 210 T HA -0.187 4.163 4.350 -0.000 0.000 0.271 210 T C 1.777 176.490 174.700 0.020 0.000 1.084 210 T CA 1.525 63.643 62.100 0.030 0.000 1.123 210 T CB -0.322 68.557 68.868 0.019 0.000 0.865 210 T HN 0.259 nan 8.240 nan 0.000 0.496 211 L N -0.332 120.912 121.223 0.035 0.000 2.179 211 L HA 0.185 4.525 4.340 -0.000 0.000 0.208 211 L C 1.994 178.847 176.870 -0.029 0.000 1.096 211 L CA 1.322 56.168 54.840 0.011 0.000 0.779 211 L CB -0.589 41.492 42.059 0.036 0.000 0.922 211 L HN 0.191 nan 8.230 nan 0.000 0.443 212 Y N -1.169 119.076 120.300 -0.092 0.000 2.373 212 Y HA -0.139 4.411 4.550 -0.000 0.000 0.293 212 Y C 2.225 178.044 175.900 -0.135 0.000 1.129 212 Y CA 0.933 58.941 58.100 -0.153 0.000 1.226 212 Y CB -0.039 38.298 38.460 -0.205 0.000 1.000 212 Y HN 0.192 nan 8.280 nan 0.000 0.549 213 L N 0.319 121.513 121.223 -0.048 0.000 2.151 213 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 213 L C 2.406 179.173 176.870 -0.172 0.000 1.084 213 L CA 2.146 56.938 54.840 -0.080 0.000 0.764 213 L CB -1.288 40.762 42.059 -0.016 0.000 0.891 213 L HN 0.332 nan 8.230 nan 0.000 0.435 214 G N -1.055 107.624 108.800 -0.202 0.000 2.476 214 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 214 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 214 G C 1.243 175.977 174.900 -0.276 0.000 1.164 214 G CA 0.638 45.611 45.100 -0.212 0.000 0.768 214 G HN 0.658 nan 8.290 nan 0.000 0.560 215 A N -0.484 122.067 122.820 -0.449 0.000 2.305 215 A HA 0.520 4.840 4.320 -0.000 0.000 0.236 215 A C 1.153 178.485 177.584 -0.421 0.000 1.392 215 A CA 0.904 52.627 52.037 -0.522 0.000 1.205 215 A CB -0.153 18.296 19.000 -0.920 0.000 0.881 215 A HN 0.440 nan 8.150 nan 0.000 0.558 216 V N -2.888 116.827 119.914 -0.332 0.000 3.062 216 V HA 0.069 4.189 4.120 -0.000 0.000 0.230 216 V C 1.846 177.795 176.094 -0.241 0.000 1.664 216 V CA 0.475 62.546 62.300 -0.381 0.000 1.076 216 V CB -0.701 30.760 31.823 -0.602 0.000 1.030 216 V HN 0.429 nan 8.190 nan 0.000 0.437 217 A N 0.073 122.795 122.820 -0.163 0.000 2.261 217 A HA 0.673 4.993 4.320 -0.000 0.000 0.208 217 A C 1.244 178.773 177.584 -0.093 0.000 1.223 217 A CA 1.493 53.480 52.037 -0.082 0.000 0.833 217 A CB -0.359 18.595 19.000 -0.077 0.000 0.830 217 A HN 1.235 nan 8.150 nan 0.000 0.483 218 A N -3.356 119.393 122.820 -0.118 0.000 2.367 218 A HA 0.267 4.587 4.320 -0.000 0.000 0.205 218 A C 1.004 178.516 177.584 -0.120 0.000 2.285 218 A CA 0.827 52.797 52.037 -0.112 0.000 1.302 218 A CB -0.385 18.548 19.000 -0.111 0.000 0.846 218 A HN 0.193 nan 8.150 nan 0.000 0.470 219 T N -1.355 113.114 114.554 -0.142 0.000 3.057 219 T HA 0.147 4.497 4.350 -0.000 0.000 0.254 219 T C 1.288 175.913 174.700 -0.126 0.000 0.965 219 T CA 1.332 63.350 62.100 -0.137 0.000 0.978 219 T CB 0.399 69.165 68.868 -0.171 0.000 1.169 219 T HN 0.166 nan 8.240 nan 0.000 0.489 220 V N 1.289 121.120 119.914 -0.139 0.000 3.565 220 V HA 0.276 4.396 4.120 -0.000 0.000 0.260 220 V C 2.288 178.343 176.094 -0.065 0.000 1.231 220 V CA 0.448 62.679 62.300 -0.114 0.000 1.100 220 V CB -0.118 31.611 31.823 -0.157 0.000 0.807 220 V HN 0.224 nan 8.190 nan 0.000 0.454 221 R N 0.993 121.451 120.500 -0.070 0.000 2.062 221 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 221 R C 1.858 178.107 176.300 -0.085 0.000 1.128 221 R CA 1.244 57.295 56.100 -0.082 0.000 0.960 221 R CB 0.033 30.283 30.300 -0.085 0.000 0.855 221 R HN 0.398 nan 8.270 nan 0.000 0.432 222 E N 0.103 120.255 120.200 -0.080 0.000 2.515 222 E HA -0.050 4.300 4.350 -0.000 0.000 0.201 222 E C 0.698 177.258 176.600 -0.067 0.000 1.071 222 E CA 0.603 56.961 56.400 -0.070 0.000 0.880 222 E CB -0.019 29.641 29.700 -0.067 0.000 0.828 222 E HN 0.431 nan 8.360 nan 0.000 0.540 223 G N 1.504 110.260 108.800 -0.073 0.000 3.392 223 G HA2 0.058 4.018 3.960 -0.000 0.000 0.247 223 G HA3 0.058 4.018 3.960 -0.000 0.000 0.247 223 G C 0.982 175.847 174.900 -0.057 0.000 1.161 223 G CA -0.080 44.980 45.100 -0.067 0.000 1.739 223 G HN 0.095 nan 8.290 nan 0.000 0.619 224 R N -1.415 119.053 120.500 -0.053 0.000 1.775 224 R HA -0.035 4.305 4.340 -0.000 0.000 0.034 224 R C 1.092 177.366 176.300 -0.043 0.000 0.819 224 R CA 0.578 56.650 56.100 -0.047 0.000 3.377 224 R CB -0.614 29.647 30.300 -0.064 0.000 0.892 224 R HN 0.205 nan 8.270 nan 0.000 0.564 225 S N 0.000 115.671 115.700 -0.049 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 225 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517