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 2avy_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 0.000 176.299 176.300 -0.002 0.000 1.140 8 M CA 0.000 55.309 55.300 0.015 0.000 0.988 8 M CB 0.000 32.607 32.600 0.012 0.000 1.302 9 L N -0.182 121.030 121.223 -0.019 0.000 2.569 9 L HA 0.577 4.917 4.340 -0.000 0.000 0.247 9 L C 1.101 177.943 176.870 -0.048 0.000 1.135 9 L CA -0.079 54.733 54.840 -0.046 0.000 0.812 9 L CB -0.516 41.493 42.059 -0.084 0.000 1.431 9 L HN 0.171 nan 8.230 nan 0.000 0.499 10 K N 0.359 120.720 120.400 -0.065 0.000 2.293 10 K HA -0.079 4.241 4.320 -0.000 0.000 0.204 10 K C 1.527 178.111 176.600 -0.028 0.000 1.045 10 K CA 1.606 57.865 56.287 -0.046 0.000 0.933 10 K CB -0.442 32.022 32.500 -0.060 0.000 0.736 10 K HN 0.761 nan 8.250 nan 0.000 0.463 11 A N 1.441 124.222 122.820 -0.065 0.000 2.215 11 A HA 0.029 4.349 4.320 -0.000 0.000 0.208 11 A C 1.208 178.725 177.584 -0.112 0.000 1.296 11 A CA 0.712 52.754 52.037 0.007 0.000 0.918 11 A CB -0.520 18.453 19.000 -0.045 0.000 0.806 11 A HN 0.319 nan 8.150 nan 0.000 0.490 12 G N -1.244 107.521 108.800 -0.058 0.000 4.420 12 G HA2 0.431 4.391 3.960 -0.000 0.000 0.299 12 G HA3 0.431 4.391 3.960 -0.000 0.000 0.299 12 G C 0.209 175.102 174.900 -0.011 0.000 1.343 12 G CA 0.285 45.378 45.100 -0.012 0.000 1.272 12 G HN 0.275 nan 8.290 nan 0.000 0.610 13 V N -0.500 119.299 119.914 -0.192 0.000 3.309 13 V HA 0.097 4.217 4.120 -0.000 0.000 0.268 13 V C 0.847 176.578 176.094 -0.605 0.000 1.631 13 V CA 0.521 62.657 62.300 -0.274 0.000 1.018 13 V CB -0.242 31.534 31.823 -0.079 0.000 0.841 13 V HN 0.646 nan 8.190 nan 0.000 0.418 14 H N -0.595 118.261 119.070 -0.358 0.000 2.490 14 H HA 0.368 4.924 4.556 -0.000 0.000 0.285 14 H C 1.308 176.515 175.328 -0.202 0.000 1.127 14 H CA -0.831 55.023 56.048 -0.324 0.000 0.993 14 H CB -0.801 28.937 29.762 -0.041 0.000 1.653 14 H HN 0.279 nan 8.280 nan 0.000 0.557 15 F N 0.247 120.198 119.950 0.002 0.000 2.063 15 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 15 F C 1.130 177.029 175.800 0.165 0.000 1.109 15 F CA 0.663 58.698 58.000 0.058 0.000 1.212 15 F CB -0.950 38.056 39.000 0.010 0.000 0.973 15 F HN 0.406 nan 8.300 nan 0.000 0.480 16 G N -2.451 106.699 108.800 0.583 0.000 2.684 16 G HA2 0.553 4.513 3.960 -0.000 0.000 0.290 16 G HA3 0.553 4.513 3.960 -0.000 0.000 0.290 16 G C -2.317 172.842 174.900 0.432 0.000 1.425 16 G CA -0.472 44.903 45.100 0.459 0.000 0.822 16 G HN 0.541 nan 8.290 nan 0.000 0.482 17 H N -1.173 118.039 119.070 0.235 0.000 2.921 17 H HA 0.489 5.045 4.556 -0.000 0.000 0.287 17 H C -0.916 174.519 175.328 0.179 0.000 1.434 17 H CA -0.306 55.846 56.048 0.172 0.000 1.178 17 H CB 1.246 31.083 29.762 0.126 0.000 1.836 17 H HN 0.731 nan 8.280 nan 0.000 0.495 18 Q N 0.652 120.217 119.800 -0.391 0.000 2.588 18 Q HA -0.130 4.210 4.340 -0.000 0.000 0.234 18 Q C -0.063 175.898 176.000 -0.066 0.000 1.382 18 Q CA 1.331 56.999 55.803 -0.225 0.000 0.700 18 Q CB -0.602 28.113 28.738 -0.038 0.000 0.808 18 Q HN 0.844 nan 8.270 nan 0.000 0.310 19 T N 1.207 115.577 114.554 -0.307 0.000 2.905 19 T HA -0.021 4.329 4.350 -0.000 0.000 0.400 19 T C 1.256 175.739 174.700 -0.361 0.000 1.098 19 T CA 0.402 62.244 62.100 -0.431 0.000 1.095 19 T CB 0.395 68.893 68.868 -0.616 0.000 1.281 19 T HN 0.572 nan 8.240 nan 0.000 0.515 20 R N 0.141 120.379 120.500 -0.436 0.000 2.417 20 R HA -0.091 4.249 4.340 -0.000 0.000 0.220 20 R C 1.801 178.168 176.300 0.110 0.000 1.128 20 R CA 0.652 56.615 56.100 -0.227 0.000 1.048 20 R CB -0.955 29.205 30.300 -0.234 0.000 0.835 20 R HN 0.635 nan 8.270 nan 0.000 0.483 21 Y N 0.335 120.743 120.300 0.180 0.000 2.181 21 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 21 Y C 1.659 177.850 175.900 0.485 0.000 1.146 21 Y CA -0.018 58.226 58.100 0.240 0.000 1.164 21 Y CB -1.137 37.406 38.460 0.139 0.000 0.982 21 Y HN 0.245 nan 8.280 nan 0.000 0.515 22 W N 1.856 123.309 121.300 0.255 0.000 2.782 22 W HA -0.367 4.293 4.660 -0.000 0.000 0.240 22 W C -0.462 176.101 176.519 0.073 0.000 0.771 22 W CA 0.345 57.769 57.345 0.132 0.000 1.190 22 W CB -1.213 28.307 29.460 0.100 0.000 1.160 22 W HN 0.388 nan 8.180 nan 0.000 0.495 23 N N 0.761 119.103 118.700 -0.598 0.000 2.752 23 N HA 0.243 4.983 4.740 -0.000 0.000 0.268 23 N C -2.173 172.607 175.510 -1.215 0.000 1.190 23 N CA -0.797 51.793 53.050 -0.768 0.000 0.897 23 N CB 1.327 39.622 38.487 -0.320 0.000 1.515 23 N HN -0.092 nan 8.380 nan 0.000 0.567 24 P HA -0.268 nan 4.420 nan 0.000 0.221 24 P C 0.502 177.418 177.300 -0.641 0.000 1.151 24 P CA 1.496 63.878 63.100 -1.196 0.000 0.843 24 P CB 0.247 31.619 31.700 -0.547 0.000 0.778 25 K N -1.365 118.755 120.400 -0.466 0.000 2.025 25 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 25 K C 1.081 177.534 176.600 -0.244 0.000 1.049 25 K CA 0.858 56.977 56.287 -0.280 0.000 0.933 25 K CB -0.265 32.116 32.500 -0.199 0.000 0.714 25 K HN 0.182 nan 8.250 nan 0.000 0.438 26 M N 2.006 121.464 119.600 -0.236 0.000 3.254 26 M HA 0.051 4.531 4.480 -0.000 0.000 0.257 26 M C 0.853 177.087 176.300 -0.110 0.000 1.490 26 M CA 0.590 55.839 55.300 -0.084 0.000 1.620 26 M CB 0.143 32.734 32.600 -0.015 0.000 1.157 26 M HN 0.135 nan 8.290 nan 0.000 0.541 27 K N 1.823 122.107 120.400 -0.193 0.000 2.410 27 K HA 0.196 4.516 4.320 -0.000 0.000 0.204 27 K C -1.147 175.336 176.600 -0.195 0.000 1.268 27 K CA 0.006 56.237 56.287 -0.094 0.000 0.896 27 K CB 0.120 32.594 32.500 -0.044 0.000 1.401 27 K HN 0.124 nan 8.250 nan 0.000 0.479 28 P HA -0.091 nan 4.420 nan 0.000 0.234 28 P C -0.228 176.779 177.300 -0.488 0.000 1.162 28 P CA 0.960 63.744 63.100 -0.526 0.000 0.759 28 P CB 0.053 31.318 31.700 -0.724 0.000 0.813 29 F N -2.163 117.782 119.950 -0.008 0.000 2.683 29 F HA 0.298 4.825 4.527 0.000 0.000 0.306 29 F C 0.844 176.668 175.800 0.040 0.000 1.102 29 F CA -1.018 56.978 58.000 -0.006 0.000 1.244 29 F CB -0.290 38.696 39.000 -0.024 0.000 1.029 29 F HN -0.194 nan 8.300 nan 0.000 0.545 30 I N 0.416 121.082 120.570 0.159 0.000 2.307 30 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 30 I C 1.192 177.447 176.117 0.229 0.000 1.021 30 I CA -0.459 60.958 61.300 0.194 0.000 1.224 30 I CB 0.955 39.048 38.000 0.155 0.000 1.376 30 I HN 0.120 nan 8.210 nan 0.000 0.470 31 F N 5.198 125.233 119.950 0.142 0.000 2.087 31 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 31 F C 1.291 177.149 175.800 0.097 0.000 1.100 31 F CA 1.330 59.402 58.000 0.121 0.000 1.226 31 F CB 0.326 39.405 39.000 0.132 0.000 0.983 31 F HN 0.551 nan 8.300 nan 0.000 0.479 32 G N -0.556 108.467 108.800 0.371 0.000 1.980 32 G HA2 0.370 4.330 3.960 -0.000 0.000 0.198 32 G HA3 0.370 4.330 3.960 -0.000 0.000 0.198 32 G C -1.179 173.817 174.900 0.160 0.000 1.587 32 G CA -0.724 44.512 45.100 0.226 0.000 0.975 32 G HN 0.452 nan 8.290 nan 0.000 0.682 33 A N 2.645 125.556 122.820 0.152 0.000 2.587 33 A HA 0.611 4.931 4.320 -0.000 0.000 0.235 33 A C 0.853 178.437 177.584 0.000 0.000 1.044 33 A CA 0.962 53.053 52.037 0.089 0.000 0.754 33 A CB 0.384 19.396 19.000 0.020 0.000 0.968 33 A HN 1.608 nan 8.150 nan 0.000 0.509 34 R N 2.296 122.770 120.500 -0.043 0.000 2.633 34 R HA 0.154 4.494 4.340 -0.000 0.000 0.256 34 R C -1.100 175.147 176.300 -0.088 0.000 1.131 34 R CA -0.129 55.931 56.100 -0.067 0.000 0.994 34 R CB 0.205 30.466 30.300 -0.065 0.000 1.261 34 R HN 1.064 nan 8.270 nan 0.000 0.446 35 N N 3.777 122.423 118.700 -0.091 0.000 2.610 35 N HA -0.273 4.467 4.740 -0.000 0.000 0.271 35 N C -0.408 175.038 175.510 -0.107 0.000 1.146 35 N CA 1.087 54.082 53.050 -0.091 0.000 0.711 35 N CB -0.240 38.195 38.487 -0.087 0.000 0.883 35 N HN 0.884 nan 8.380 nan 0.000 0.548 36 K N -2.353 117.969 120.400 -0.130 0.000 11.019 36 K HA -0.240 4.080 4.320 -0.000 0.000 0.526 36 K C 0.434 176.875 176.600 -0.266 0.000 0.390 36 K CA 1.873 58.059 56.287 -0.169 0.000 1.933 36 K CB -1.097 31.324 32.500 -0.132 0.000 0.774 36 K HN 0.321 nan 8.250 nan 0.000 1.230 37 V N 2.287 122.062 119.914 -0.231 0.000 3.170 37 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 37 V C 0.278 176.218 176.094 -0.257 0.000 1.071 37 V CA -0.167 61.940 62.300 -0.320 0.000 1.063 37 V CB 0.958 32.728 31.823 -0.088 0.000 1.123 37 V HN 0.530 nan 8.190 nan 0.000 0.464 38 H N 3.402 122.488 119.070 0.027 0.000 2.645 38 H HA 0.690 5.246 4.556 -0.000 0.000 0.308 38 H C -0.569 174.838 175.328 0.131 0.000 1.495 38 H CA -1.036 55.051 56.048 0.065 0.000 1.518 38 H CB 0.288 30.103 29.762 0.088 0.000 1.752 38 H HN 0.412 nan 8.280 nan 0.000 0.797 39 I N 0.556 121.330 120.570 0.340 0.000 2.785 39 I HA 0.260 4.430 4.170 -0.000 0.000 0.302 39 I C -0.251 176.091 176.117 0.375 0.000 1.069 39 I CA -0.925 60.572 61.300 0.327 0.000 1.045 39 I CB 1.824 39.963 38.000 0.231 0.000 1.236 39 I HN 0.545 nan 8.210 nan 0.000 0.429 40 I N 2.814 123.616 120.570 0.387 0.000 2.287 40 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 40 I C 0.482 176.831 176.117 0.388 0.000 1.069 40 I CA -0.652 60.853 61.300 0.343 0.000 1.237 40 I CB 0.071 38.244 38.000 0.288 0.000 1.418 40 I HN 0.463 nan 8.210 nan 0.000 0.481 41 N N 6.819 125.690 118.700 0.286 0.000 2.355 41 N HA -0.076 4.664 4.740 -0.000 0.000 0.282 41 N C 0.788 176.326 175.510 0.047 0.000 1.374 41 N CA 0.443 53.458 53.050 -0.058 0.000 0.929 41 N CB 0.502 38.851 38.487 -0.230 0.000 1.278 41 N HN 0.632 nan 8.380 nan 0.000 0.491 42 L N 1.476 122.806 121.223 0.178 0.000 2.191 42 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 42 L C 1.910 178.893 176.870 0.190 0.000 1.103 42 L CA 0.825 55.835 54.840 0.284 0.000 0.769 42 L CB -0.358 41.939 42.059 0.397 0.000 0.908 42 L HN 0.473 nan 8.230 nan 0.000 0.438 43 E N 1.000 121.212 120.200 0.020 0.000 2.338 43 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 43 E C 1.766 178.391 176.600 0.041 0.000 1.007 43 E CA 1.054 57.467 56.400 0.021 0.000 0.849 43 E CB 0.106 29.759 29.700 -0.078 0.000 0.774 43 E HN 0.146 nan 8.360 nan 0.000 0.506 44 K N -1.538 118.884 120.400 0.036 0.000 2.358 44 K HA 0.172 4.492 4.320 -0.000 0.000 0.197 44 K C 0.917 177.545 176.600 0.047 0.000 1.025 44 K CA 0.552 56.891 56.287 0.086 0.000 1.104 44 K CB 0.419 33.022 32.500 0.173 0.000 0.855 44 K HN 0.007 nan 8.250 nan 0.000 0.531 45 T N -1.159 113.423 114.554 0.047 0.000 3.000 45 T HA -0.025 4.325 4.350 -0.000 0.000 0.248 45 T C 1.628 176.361 174.700 0.055 0.000 1.034 45 T CA 0.619 62.657 62.100 -0.104 0.000 1.060 45 T CB 0.163 68.942 68.868 -0.149 0.000 0.983 45 T HN 0.071 nan 8.240 nan 0.000 0.482 46 V N 2.974 123.111 119.914 0.371 0.000 2.282 46 V HA -0.091 4.028 4.120 -0.000 0.000 0.249 46 V C -0.947 175.350 176.094 0.338 0.000 1.057 46 V CA 1.764 64.380 62.300 0.527 0.000 1.032 46 V CB -1.291 30.703 31.823 0.285 0.000 0.645 46 V HN 0.271 nan 8.190 nan 0.000 0.447 47 P HA -0.110 nan 4.420 nan 0.000 0.216 47 P C 2.204 179.593 177.300 0.148 0.000 1.153 47 P CA 2.084 65.270 63.100 0.143 0.000 0.848 47 P CB -0.258 31.497 31.700 0.092 0.000 0.787 48 M N -2.979 116.666 119.600 0.075 0.000 2.213 48 M HA -0.083 4.397 4.480 -0.000 0.000 0.263 48 M C 1.805 178.198 176.300 0.155 0.000 1.062 48 M CA 1.667 56.988 55.300 0.035 0.000 1.105 48 M CB -1.874 30.627 32.600 -0.164 0.000 1.385 48 M HN -0.109 nan 8.290 nan 0.000 0.417 49 F N 2.781 122.842 119.950 0.185 0.000 2.192 49 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 49 F C 2.470 178.398 175.800 0.214 0.000 1.079 49 F CA 1.833 59.981 58.000 0.247 0.000 1.303 49 F CB -0.581 38.506 39.000 0.145 0.000 1.024 49 F HN 0.463 nan 8.300 nan 0.000 0.494 50 N N -0.924 117.985 118.700 0.348 0.000 2.557 50 N HA -0.080 4.660 4.740 -0.000 0.000 0.217 50 N C 1.751 177.398 175.510 0.228 0.000 1.062 50 N CA 0.694 53.887 53.050 0.237 0.000 0.863 50 N CB -0.838 37.747 38.487 0.162 0.000 1.390 50 N HN 0.299 nan 8.380 nan 0.000 0.445 51 E N 1.260 121.598 120.200 0.231 0.000 2.136 51 E HA -0.270 4.080 4.350 -0.000 0.000 0.208 51 E C 1.751 178.576 176.600 0.375 0.000 1.035 51 E CA 2.087 58.643 56.400 0.261 0.000 0.838 51 E CB -0.125 29.712 29.700 0.228 0.000 0.748 51 E HN 0.485 nan 8.360 nan 0.000 0.459 52 A N 0.932 124.006 122.820 0.423 0.000 1.841 52 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 52 A C 2.177 179.904 177.584 0.240 0.000 1.195 52 A CA 1.140 53.472 52.037 0.492 0.000 0.611 52 A CB -0.600 18.737 19.000 0.562 0.000 0.835 52 A HN 0.305 nan 8.150 nan 0.000 0.443 53 L N -0.364 120.986 121.223 0.211 0.000 2.081 53 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 53 L C 3.023 179.904 176.870 0.018 0.000 1.080 53 L CA 2.019 56.906 54.840 0.078 0.000 0.754 53 L CB -1.771 40.360 42.059 0.120 0.000 0.893 53 L HN 0.495 nan 8.230 nan 0.000 0.433 54 A N -0.156 122.711 122.820 0.079 0.000 1.883 54 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 54 A C 2.122 179.717 177.584 0.019 0.000 1.186 54 A CA 1.586 53.659 52.037 0.060 0.000 0.624 54 A CB -0.325 18.738 19.000 0.106 0.000 0.822 54 A HN 0.427 nan 8.150 nan 0.000 0.444 55 E N -0.055 120.158 120.200 0.021 0.000 2.110 55 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 55 E C 1.983 178.480 176.600 -0.172 0.000 0.988 55 E CA 0.760 57.140 56.400 -0.033 0.000 0.804 55 E CB -0.535 29.149 29.700 -0.026 0.000 0.745 55 E HN 0.453 nan 8.360 nan 0.000 0.458 56 L N 2.428 123.458 121.223 -0.322 0.000 2.017 56 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 56 L C 2.217 178.973 176.870 -0.190 0.000 1.073 56 L CA 1.577 56.186 54.840 -0.385 0.000 0.745 56 L CB -1.831 39.959 42.059 -0.448 0.000 0.894 56 L HN 0.279 nan 8.230 nan 0.000 0.432 57 N N 0.777 119.405 118.700 -0.119 0.000 2.120 57 N HA -0.264 4.476 4.740 -0.000 0.000 0.188 57 N C 1.883 177.363 175.510 -0.050 0.000 1.024 57 N CA 1.666 54.675 53.050 -0.067 0.000 0.852 57 N CB -0.024 38.441 38.487 -0.037 0.000 1.003 57 N HN 0.434 nan 8.380 nan 0.000 0.424 58 K N 0.731 121.105 120.400 -0.043 0.000 2.025 58 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 58 K C 2.364 178.946 176.600 -0.030 0.000 1.049 58 K CA 1.550 57.824 56.287 -0.021 0.000 0.933 58 K CB -0.224 32.277 32.500 0.001 0.000 0.714 58 K HN 0.325 nan 8.250 nan 0.000 0.438 59 I N -0.720 119.817 120.570 -0.055 0.000 2.394 59 I HA -0.004 4.166 4.170 -0.000 0.000 0.251 59 I C 2.206 178.295 176.117 -0.047 0.000 1.136 59 I CA 1.397 62.666 61.300 -0.051 0.000 1.425 59 I CB -0.693 37.259 38.000 -0.079 0.000 1.079 59 I HN 0.028 nan 8.210 nan 0.000 0.425 60 A N 1.406 124.189 122.820 -0.061 0.000 2.019 60 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 60 A C 2.502 180.073 177.584 -0.021 0.000 1.164 60 A CA 2.076 54.090 52.037 -0.040 0.000 0.644 60 A CB -1.192 17.778 19.000 -0.049 0.000 0.805 60 A HN 0.688 nan 8.150 nan 0.000 0.449 61 S N -0.913 114.774 115.700 -0.021 0.000 2.453 61 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 61 S C 1.617 176.213 174.600 -0.007 0.000 1.005 61 S CA 0.931 59.124 58.200 -0.012 0.000 0.949 61 S CB -0.227 62.966 63.200 -0.011 0.000 0.774 61 S HN 0.413 nan 8.310 nan 0.000 0.510 62 R N 1.415 121.910 120.500 -0.007 0.000 2.319 62 R HA 0.300 4.640 4.340 -0.000 0.000 0.204 62 R C -0.114 176.188 176.300 0.002 0.000 0.954 62 R CA 0.048 56.146 56.100 -0.003 0.000 1.066 62 R CB -0.665 29.633 30.300 -0.004 0.000 0.991 62 R HN 0.489 nan 8.270 nan 0.000 0.486 63 K N -1.124 119.280 120.400 0.006 0.000 3.257 63 K HA -0.206 4.114 4.320 -0.000 0.000 0.270 63 K C 0.586 177.205 176.600 0.031 0.000 0.984 63 K CA 0.467 56.766 56.287 0.019 0.000 0.739 63 K CB -1.784 30.726 32.500 0.017 0.000 1.351 63 K HN 0.453 nan 8.250 nan 0.000 0.463 64 G N 0.567 109.383 108.800 0.028 0.000 2.975 64 G HA2 0.460 4.420 3.960 -0.000 0.000 0.159 64 G HA3 0.460 4.420 3.960 -0.000 0.000 0.159 64 G C -0.447 174.505 174.900 0.087 0.000 1.525 64 G CA -0.464 44.652 45.100 0.027 0.000 1.075 64 G HN 0.139 nan 8.290 nan 0.000 0.574 65 K N -0.853 119.579 120.400 0.053 0.000 2.502 65 K HA 0.555 4.875 4.320 -0.000 0.000 0.257 65 K C -1.698 174.947 176.600 0.075 0.000 0.938 65 K CA -0.696 55.667 56.287 0.128 0.000 0.819 65 K CB 2.702 35.032 32.500 -0.283 0.000 1.333 65 K HN 0.120 nan 8.250 nan 0.000 0.434 66 I N 3.483 124.220 120.570 0.278 0.000 2.548 66 I HA 0.249 4.419 4.170 -0.000 0.000 0.287 66 I C -1.324 174.916 176.117 0.205 0.000 1.103 66 I CA -0.803 60.533 61.300 0.060 0.000 1.049 66 I CB 1.719 39.649 38.000 -0.116 0.000 1.232 66 I HN 0.422 nan 8.210 nan 0.000 0.429 67 L N 5.897 127.159 121.223 0.066 0.000 2.294 67 L HA 0.520 4.860 4.340 -0.000 0.000 0.283 67 L C -0.662 176.321 176.870 0.187 0.000 1.015 67 L CA -0.487 54.524 54.840 0.285 0.000 0.831 67 L CB 0.100 42.331 42.059 0.288 0.000 1.217 67 L HN 0.234 nan 8.230 nan 0.000 0.420 68 F N 2.736 122.926 119.950 0.400 0.000 2.390 68 F HA 0.406 4.933 4.527 -0.000 0.000 0.361 68 F C 0.641 176.657 175.800 0.361 0.000 1.124 68 F CA -0.751 57.487 58.000 0.397 0.000 1.149 68 F CB 1.179 40.402 39.000 0.371 0.000 1.160 68 F HN 0.154 nan 8.300 nan 0.000 0.501 69 V N 2.368 122.501 119.914 0.364 0.000 2.383 69 V HA 0.759 4.879 4.120 -0.000 0.000 0.275 69 V C 0.485 176.704 176.094 0.209 0.000 1.036 69 V CA -0.650 61.802 62.300 0.252 0.000 0.889 69 V CB 1.093 32.918 31.823 0.004 0.000 0.985 69 V HN 0.925 nan 8.190 nan 0.000 0.459 70 G N 1.926 110.866 108.800 0.233 0.000 4.101 70 G HA2 0.215 4.175 3.960 -0.000 0.000 0.262 70 G HA3 0.215 4.175 3.960 -0.000 0.000 0.262 70 G C 0.415 175.419 174.900 0.173 0.000 1.181 70 G CA 0.025 45.241 45.100 0.192 0.000 0.640 70 G HN 0.585 nan 8.290 nan 0.000 0.467 71 T N 0.059 114.741 114.554 0.214 0.000 2.849 71 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 71 T C 1.482 176.251 174.700 0.114 0.000 1.066 71 T CA 0.862 63.076 62.100 0.191 0.000 1.130 71 T CB -0.013 69.020 68.868 0.276 0.000 0.864 71 T HN 0.381 nan 8.240 nan 0.000 0.481 72 K N 1.457 121.903 120.400 0.077 0.000 2.511 72 K HA 0.036 4.356 4.320 -0.000 0.000 0.280 72 K C 1.351 177.917 176.600 -0.058 0.000 1.008 72 K CA -0.158 56.061 56.287 -0.114 0.000 1.050 72 K CB 0.508 32.917 32.500 -0.151 0.000 0.889 72 K HN -0.100 nan 8.250 nan 0.000 0.484 73 R N 4.161 124.617 120.500 -0.073 0.000 2.112 73 R HA -0.188 4.151 4.340 -0.000 0.000 0.242 73 R C 1.264 177.554 176.300 -0.016 0.000 1.137 73 R CA 2.406 58.479 56.100 -0.046 0.000 0.944 73 R CB -0.909 29.371 30.300 -0.033 0.000 0.857 73 R HN 0.729 nan 8.270 nan 0.000 0.435 74 A N -1.304 121.509 122.820 -0.012 0.000 2.263 74 A HA 0.265 4.585 4.320 -0.000 0.000 0.205 74 A C 1.480 179.078 177.584 0.023 0.000 1.226 74 A CA 1.289 53.330 52.037 0.006 0.000 0.810 74 A CB -0.584 18.418 19.000 0.004 0.000 0.784 74 A HN 0.543 nan 8.150 nan 0.000 0.486 75 A N -2.447 120.392 122.820 0.030 0.000 2.480 75 A HA 0.366 4.686 4.320 -0.000 0.000 0.191 75 A C 1.795 179.433 177.584 0.090 0.000 1.503 75 A CA 0.974 53.050 52.037 0.065 0.000 1.110 75 A CB -0.543 18.504 19.000 0.078 0.000 1.401 75 A HN 0.352 nan 8.150 nan 0.000 0.533 76 S N 0.652 116.388 115.700 0.060 0.000 2.406 76 S HA -0.214 4.256 4.470 -0.000 0.000 0.211 76 S C 1.960 176.639 174.600 0.131 0.000 1.045 76 S CA 2.067 60.311 58.200 0.075 0.000 1.058 76 S CB -0.341 62.833 63.200 -0.044 0.000 1.044 76 S HN 0.583 nan 8.310 nan 0.000 0.413 77 E N 1.247 121.507 120.200 0.101 0.000 2.169 77 E HA -0.126 4.223 4.350 -0.000 0.000 0.202 77 E C 0.774 177.431 176.600 0.095 0.000 1.016 77 E CA 1.534 57.999 56.400 0.108 0.000 0.817 77 E CB -0.434 29.311 29.700 0.075 0.000 0.736 77 E HN 0.448 nan 8.360 nan 0.000 0.462 78 A N -0.032 122.835 122.820 0.078 0.000 3.260 78 A HA 0.459 4.779 4.320 -0.000 0.000 0.268 78 A C 0.636 178.257 177.584 0.062 0.000 1.491 78 A CA 0.102 52.172 52.037 0.054 0.000 1.181 78 A CB 0.416 19.440 19.000 0.041 0.000 1.137 78 A HN 0.208 nan 8.150 nan 0.000 0.642 79 V N 0.099 120.061 119.914 0.079 0.000 3.119 79 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 79 V C 1.935 177.973 176.094 -0.094 0.000 1.598 79 V CA 1.272 63.613 62.300 0.068 0.000 1.116 79 V CB -0.067 31.900 31.823 0.240 0.000 0.981 79 V HN 0.748 nan 8.190 nan 0.000 0.430 80 K N -0.008 120.362 120.400 -0.049 0.000 2.032 80 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 80 K C 1.511 177.862 176.600 -0.416 0.000 1.048 80 K CA 2.336 58.366 56.287 -0.429 0.000 0.927 80 K CB -0.614 31.860 32.500 -0.044 0.000 0.712 80 K HN 0.400 nan 8.250 nan 0.000 0.441 81 D N 0.830 121.100 120.400 -0.217 0.000 2.271 81 D HA -0.132 4.508 4.640 -0.000 0.000 0.207 81 D C 1.649 177.797 176.300 -0.253 0.000 0.983 81 D CA 1.420 55.305 54.000 -0.191 0.000 0.878 81 D CB 0.033 40.766 40.800 -0.111 0.000 0.920 81 D HN 0.470 nan 8.370 nan 0.000 0.479 82 A N -0.892 121.727 122.820 -0.334 0.000 2.115 82 A HA 0.531 4.851 4.320 -0.000 0.000 0.211 82 A C 1.818 178.992 177.584 -0.683 0.000 1.169 82 A CA 0.938 52.722 52.037 -0.422 0.000 0.787 82 A CB 0.261 19.030 19.000 -0.385 0.000 0.858 82 A HN 0.220 nan 8.150 nan 0.000 0.474 83 A N -0.571 121.777 122.820 -0.786 0.000 2.042 83 A HA 0.386 4.706 4.320 -0.000 0.000 0.207 83 A C 1.901 179.097 177.584 -0.647 0.000 1.598 83 A CA 0.673 52.206 52.037 -0.840 0.000 0.818 83 A CB -0.783 17.696 19.000 -0.869 0.000 1.169 83 A HN 0.499 nan 8.150 nan 0.000 0.548 84 L N 0.049 120.726 121.223 -0.911 0.000 1.989 84 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 84 L C 2.438 179.109 176.870 -0.332 0.000 1.071 84 L CA 2.422 56.903 54.840 -0.597 0.000 0.749 84 L CB -0.297 41.424 42.059 -0.564 0.000 0.890 84 L HN 0.332 nan 8.230 nan 0.000 0.431 85 S N -0.998 114.521 115.700 -0.301 0.000 2.359 85 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 85 S C 1.902 176.390 174.600 -0.186 0.000 1.035 85 S CA 1.494 59.575 58.200 -0.198 0.000 1.018 85 S CB -0.780 62.316 63.200 -0.172 0.000 0.876 85 S HN 0.751 nan 8.310 nan 0.000 0.448 86 C N 1.987 121.151 119.300 -0.226 0.000 2.511 86 C HA 0.103 4.563 4.460 -0.000 0.000 0.277 86 C C 0.429 175.321 174.990 -0.163 0.000 1.451 86 C CA 0.046 58.955 59.018 -0.181 0.000 1.735 86 C CB -2.218 25.402 27.740 -0.201 0.000 1.704 86 C HN 0.708 nan 8.230 nan 0.000 0.571 87 D N 0.517 120.799 120.400 -0.198 0.000 3.763 87 D HA -0.146 4.494 4.640 -0.000 0.000 0.232 87 D C -0.118 176.042 176.300 -0.232 0.000 1.108 87 D CA 1.224 55.104 54.000 -0.199 0.000 1.117 87 D CB -0.614 40.100 40.800 -0.143 0.000 0.846 87 D HN 0.812 nan 8.370 nan 0.000 0.405 88 Q N 0.235 119.845 119.800 -0.316 0.000 2.433 88 Q HA 0.685 5.025 4.340 -0.000 0.000 0.428 88 Q C -0.896 174.699 176.000 -0.675 0.000 0.530 88 Q CA -0.660 54.911 55.803 -0.388 0.000 0.985 88 Q CB 0.828 29.628 28.738 0.103 0.000 1.040 88 Q HN 0.240 nan 8.270 nan 0.000 0.346 89 F N 0.943 121.091 119.950 0.330 0.000 2.578 89 F HA 0.708 5.235 4.527 -0.000 0.000 0.311 89 F C -0.883 175.329 175.800 0.687 0.000 1.094 89 F CA -0.838 57.422 58.000 0.434 0.000 0.923 89 F CB 1.740 40.916 39.000 0.293 0.000 1.230 89 F HN 0.448 nan 8.300 nan 0.000 0.450 90 F N -0.645 119.574 119.950 0.450 0.000 2.719 90 F HA 0.847 5.374 4.527 -0.000 0.000 0.309 90 F C -2.167 173.838 175.800 0.341 0.000 1.138 90 F CA -1.394 56.860 58.000 0.424 0.000 0.943 90 F CB 1.828 41.026 39.000 0.331 0.000 1.304 90 F HN 0.157 nan 8.300 nan 0.000 0.445 91 V N 2.744 122.788 119.914 0.218 0.000 2.443 91 V HA 0.158 4.278 4.120 -0.000 0.000 0.272 91 V C -0.560 175.636 176.094 0.170 0.000 1.002 91 V CA -0.788 61.570 62.300 0.096 0.000 0.840 91 V CB 1.063 33.091 31.823 0.340 0.000 1.042 91 V HN 0.798 nan 8.190 nan 0.000 0.446 92 N N 1.633 120.363 118.700 0.048 0.000 2.362 92 N HA 0.133 4.873 4.740 -0.000 0.000 0.204 92 N C 0.086 175.639 175.510 0.071 0.000 1.166 92 N CA 0.134 53.266 53.050 0.137 0.000 0.831 92 N CB 0.025 38.607 38.487 0.159 0.000 1.008 92 N HN 0.715 nan 8.380 nan 0.000 0.472 93 H N -0.684 118.433 119.070 0.080 0.000 3.048 93 H HA 0.454 5.010 4.556 -0.000 0.000 0.296 93 H C -0.297 175.108 175.328 0.129 0.000 1.508 93 H CA -1.033 55.068 56.048 0.087 0.000 1.250 93 H CB 0.807 30.585 29.762 0.027 0.000 1.896 93 H HN -0.113 nan 8.280 nan 0.000 0.604 94 R N 1.044 121.694 120.500 0.249 0.000 2.770 94 R HA -0.125 4.215 4.340 -0.000 0.000 0.361 94 R C -0.747 175.664 176.300 0.184 0.000 0.860 94 R CA 0.093 56.298 56.100 0.175 0.000 1.071 94 R CB -1.202 29.174 30.300 0.125 0.000 0.907 94 R HN 0.453 nan 8.270 nan 0.000 0.403 95 W N 5.044 126.351 121.300 0.010 0.000 2.692 95 W HA -0.019 4.641 4.660 0.000 0.000 0.339 95 W C 0.310 176.823 176.519 -0.011 0.000 1.415 95 W CA 0.042 57.389 57.345 0.003 0.000 1.389 95 W CB 0.282 29.733 29.460 -0.014 0.000 1.492 95 W HN 0.409 nan 8.180 nan 0.000 0.545 96 L N 4.163 125.291 121.223 -0.158 0.000 2.489 96 L HA 0.026 4.366 4.340 -0.000 0.000 0.285 96 L C 1.280 178.095 176.870 -0.092 0.000 1.259 96 L CA 0.693 55.448 54.840 -0.142 0.000 0.828 96 L CB -0.650 41.273 42.059 -0.227 0.000 1.094 96 L HN 0.599 nan 8.230 nan 0.000 0.524 97 G N -0.103 108.670 108.800 -0.046 0.000 2.807 97 G HA2 0.460 4.420 3.960 -0.000 0.000 0.316 97 G HA3 0.460 4.420 3.960 -0.000 0.000 0.316 97 G C 0.636 175.519 174.900 -0.029 0.000 0.900 97 G CA 0.384 45.487 45.100 0.004 0.000 1.499 97 G HN 1.106 nan 8.290 nan 0.000 0.484 98 G N 2.542 111.324 108.800 -0.029 0.000 2.198 98 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.156 98 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.156 98 G C 1.028 175.883 174.900 -0.075 0.000 1.012 98 G CA 0.091 45.178 45.100 -0.021 0.000 0.692 98 G HN 1.101 nan 8.290 nan 0.000 0.492 99 M N -0.689 118.746 119.600 -0.276 0.000 2.766 99 M HA 0.718 5.198 4.480 -0.000 0.000 0.208 99 M C 1.191 177.451 176.300 -0.067 0.000 1.152 99 M CA 0.941 56.065 55.300 -0.294 0.000 1.013 99 M CB 0.054 32.261 32.600 -0.656 0.000 1.813 99 M HN 0.142 nan 8.290 nan 0.000 0.478 100 L N -2.001 119.277 121.223 0.091 0.000 3.712 100 L HA 0.188 4.528 4.340 -0.000 0.000 0.357 100 L C 1.607 178.571 176.870 0.158 0.000 1.071 100 L CA 0.653 55.610 54.840 0.196 0.000 1.346 100 L CB 0.739 43.039 42.059 0.401 0.000 1.923 100 L HN 0.462 nan 8.230 nan 0.000 0.621 101 T N -2.031 112.610 114.554 0.144 0.000 3.138 101 T HA 0.092 4.442 4.350 -0.000 0.000 0.245 101 T C 1.036 175.803 174.700 0.111 0.000 0.982 101 T CA 0.544 62.709 62.100 0.108 0.000 1.134 101 T CB -0.014 68.905 68.868 0.086 0.000 1.032 101 T HN 0.046 nan 8.240 nan 0.000 0.442 102 N N 0.323 119.076 118.700 0.087 0.000 2.346 102 N HA 0.092 4.832 4.740 -0.000 0.000 0.225 102 N C 0.806 176.358 175.510 0.070 0.000 1.144 102 N CA -0.269 52.816 53.050 0.060 0.000 0.837 102 N CB -0.665 37.828 38.487 0.010 0.000 1.069 102 N HN 0.584 nan 8.380 nan 0.000 0.487 103 W N 1.721 122.989 121.300 -0.053 0.000 2.290 103 W HA -0.315 4.345 4.660 -0.000 0.000 0.311 103 W C 1.664 178.154 176.519 -0.049 0.000 1.238 103 W CA 2.022 59.328 57.345 -0.065 0.000 1.255 103 W CB 0.137 29.563 29.460 -0.058 0.000 1.145 103 W HN 0.119 nan 8.180 nan 0.000 0.506 104 K N -1.505 119.039 120.400 0.240 0.000 2.049 104 K HA -0.317 4.003 4.320 -0.000 0.000 0.219 104 K C 2.087 178.631 176.600 -0.094 0.000 1.056 104 K CA 2.424 58.787 56.287 0.127 0.000 0.946 104 K CB -1.324 31.240 32.500 0.107 0.000 0.723 104 K HN 0.145 nan 8.250 nan 0.000 0.453 105 T N 0.219 114.710 114.554 -0.105 0.000 3.014 105 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 105 T C 1.791 176.350 174.700 -0.235 0.000 1.078 105 T CA 0.472 62.488 62.100 -0.140 0.000 1.135 105 T CB -0.004 68.812 68.868 -0.087 0.000 0.895 105 T HN 0.035 nan 8.240 nan 0.000 0.480 106 V N 3.106 122.827 119.914 -0.322 0.000 2.307 106 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 106 V C 2.658 178.420 176.094 -0.555 0.000 1.045 106 V CA 2.192 64.250 62.300 -0.404 0.000 1.024 106 V CB -0.862 30.700 31.823 -0.435 0.000 0.651 106 V HN 0.596 nan 8.190 nan 0.000 0.449 107 R N 0.754 120.685 120.500 -0.948 0.000 2.154 107 R HA -0.268 4.072 4.340 -0.000 0.000 0.248 107 R C 2.053 178.079 176.300 -0.456 0.000 1.155 107 R CA 1.900 57.417 56.100 -0.971 0.000 0.979 107 R CB -0.656 28.756 30.300 -1.480 0.000 0.869 107 R HN 0.422 nan 8.270 nan 0.000 0.452 108 Q N 0.992 120.584 119.800 -0.346 0.000 2.152 108 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 108 Q C 2.239 178.139 176.000 -0.167 0.000 0.985 108 Q CA 2.071 57.753 55.803 -0.201 0.000 0.863 108 Q CB -0.360 28.284 28.738 -0.156 0.000 0.904 108 Q HN 0.461 nan 8.270 nan 0.000 0.422 109 S N 0.707 116.292 115.700 -0.192 0.000 2.383 109 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 109 S C 2.055 176.576 174.600 -0.131 0.000 1.026 109 S CA 0.707 58.818 58.200 -0.148 0.000 0.981 109 S CB -0.210 62.895 63.200 -0.158 0.000 0.818 109 S HN 0.349 nan 8.310 nan 0.000 0.472 110 I N 1.584 122.057 120.570 -0.162 0.000 2.264 110 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 110 I C 2.518 178.593 176.117 -0.070 0.000 1.111 110 I CA 1.174 62.409 61.300 -0.110 0.000 1.382 110 I CB -0.398 37.535 38.000 -0.112 0.000 1.060 110 I HN 0.246 nan 8.210 nan 0.000 0.418 111 K N 1.687 122.040 120.400 -0.079 0.000 1.991 111 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 111 K C 2.374 178.952 176.600 -0.038 0.000 1.049 111 K CA 1.687 57.945 56.287 -0.047 0.000 0.932 111 K CB -0.193 32.277 32.500 -0.049 0.000 0.717 111 K HN 0.117 nan 8.250 nan 0.000 0.441 112 R N 0.985 121.457 120.500 -0.046 0.000 2.293 112 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 112 R C 2.290 178.572 176.300 -0.031 0.000 1.091 112 R CA 0.659 56.737 56.100 -0.036 0.000 1.004 112 R CB -0.088 30.188 30.300 -0.040 0.000 0.865 112 R HN 0.349 nan 8.270 nan 0.000 0.469 113 L N 0.188 121.388 121.223 -0.037 0.000 2.084 113 L HA -0.085 4.255 4.340 -0.000 0.000 0.202 113 L C 1.843 178.702 176.870 -0.018 0.000 1.074 113 L CA 1.237 56.058 54.840 -0.031 0.000 0.757 113 L CB -0.190 41.844 42.059 -0.041 0.000 0.918 113 L HN 0.092 nan 8.230 nan 0.000 0.444 114 K N 0.490 120.882 120.400 -0.013 0.000 1.991 114 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 114 K C 1.625 178.224 176.600 -0.003 0.000 1.049 114 K CA 2.118 58.403 56.287 -0.003 0.000 0.932 114 K CB -0.597 31.906 32.500 0.004 0.000 0.717 114 K HN 0.589 nan 8.250 nan 0.000 0.441 115 D N 0.940 121.338 120.400 -0.005 0.000 2.263 115 D HA -0.177 4.463 4.640 -0.000 0.000 0.208 115 D C 1.877 178.178 176.300 0.001 0.000 0.971 115 D CA 0.696 54.695 54.000 -0.001 0.000 0.867 115 D CB -0.349 40.449 40.800 -0.003 0.000 0.929 115 D HN 0.131 nan 8.370 nan 0.000 0.492 116 L N -0.071 121.151 121.223 -0.002 0.000 2.109 116 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 116 L C 2.202 179.076 176.870 0.007 0.000 1.086 116 L CA 1.222 56.064 54.840 0.002 0.000 0.760 116 L CB -0.135 41.920 42.059 -0.005 0.000 0.910 116 L HN 0.022 nan 8.230 nan 0.000 0.437 117 E N -0.483 119.717 120.200 0.000 0.000 2.038 117 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 117 E C 1.905 178.501 176.600 -0.007 0.000 1.000 117 E CA 2.026 58.424 56.400 -0.003 0.000 0.803 117 E CB -0.354 29.343 29.700 -0.005 0.000 0.750 117 E HN 0.591 nan 8.360 nan 0.000 0.448 118 T N -0.052 114.498 114.554 -0.005 0.000 2.869 118 T HA -0.229 4.121 4.350 -0.000 0.000 0.270 118 T C 1.789 176.488 174.700 -0.001 0.000 1.082 118 T CA 0.988 63.083 62.100 -0.009 0.000 1.123 118 T CB -0.161 68.706 68.868 -0.002 0.000 0.856 118 T HN 0.055 nan 8.240 nan 0.000 0.499 119 Q N 1.640 121.453 119.800 0.021 0.000 2.030 119 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 119 Q C 2.947 178.996 176.000 0.082 0.000 0.986 119 Q CA 2.215 58.056 55.803 0.063 0.000 0.843 119 Q CB -0.659 28.123 28.738 0.073 0.000 0.904 119 Q HN 0.853 nan 8.270 nan 0.000 0.420 120 S N 0.590 116.309 115.700 0.032 0.000 2.428 120 S HA -0.173 4.297 4.470 -0.000 0.000 0.230 120 S C 1.929 176.354 174.600 -0.291 0.000 1.014 120 S CA 0.965 59.113 58.200 -0.087 0.000 0.957 120 S CB -0.243 62.936 63.200 -0.035 0.000 0.784 120 S HN 0.321 nan 8.310 nan 0.000 0.499 121 Q N 1.844 121.553 119.800 -0.152 0.000 2.012 121 Q HA -0.233 4.107 4.340 -0.000 0.000 0.211 121 Q C 0.177 176.053 176.000 -0.207 0.000 1.009 121 Q CA 2.285 57.999 55.803 -0.147 0.000 0.866 121 Q CB -0.459 28.235 28.738 -0.074 0.000 0.945 121 Q HN 0.589 nan 8.270 nan 0.000 0.414 122 D N -2.724 117.583 120.400 -0.154 0.000 2.589 122 D HA 0.341 4.981 4.640 -0.000 0.000 0.268 122 D C 0.726 176.967 176.300 -0.099 0.000 1.182 122 D CA 0.343 54.270 54.000 -0.123 0.000 1.087 122 D CB 0.580 41.361 40.800 -0.030 0.000 1.186 122 D HN 0.266 nan 8.370 nan 0.000 0.620 123 G N -1.189 107.660 108.800 0.082 0.000 2.708 123 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.210 123 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.210 123 G C 1.195 176.346 174.900 0.418 0.000 1.141 123 G CA 1.036 46.351 45.100 0.359 0.000 0.788 123 G HN 0.427 nan 8.290 nan 0.000 0.531 124 T N 0.382 115.087 114.554 0.252 0.000 3.155 124 T HA -0.001 4.349 4.350 -0.000 0.000 0.264 124 T C 1.718 176.569 174.700 0.250 0.000 1.160 124 T CA 0.881 63.091 62.100 0.182 0.000 1.075 124 T CB -0.578 68.348 68.868 0.097 0.000 0.921 124 T HN 0.546 nan 8.240 nan 0.000 0.533 125 F N -0.809 119.139 119.950 -0.003 0.000 2.619 125 F HA 0.407 4.934 4.527 -0.000 0.000 0.293 125 F C 1.334 177.132 175.800 -0.003 0.000 1.119 125 F CA -0.438 57.560 58.000 -0.003 0.000 1.445 125 F CB -0.157 38.841 39.000 -0.003 0.000 1.119 125 F HN 0.064 nan 8.300 nan 0.000 0.573 126 D N 2.413 122.506 120.400 -0.511 0.000 2.519 126 D HA 0.048 4.688 4.640 -0.000 0.000 0.238 126 D C -0.063 176.109 176.300 -0.212 0.000 1.192 126 D CA -0.138 53.517 54.000 -0.575 0.000 0.835 126 D CB -0.207 40.237 40.800 -0.594 0.000 0.975 126 D HN 0.506 nan 8.370 nan 0.000 0.490 127 K N -0.009 120.325 120.400 -0.110 0.000 2.098 127 K HA 0.428 4.748 4.320 -0.000 0.000 0.258 127 K C -0.140 176.427 176.600 -0.055 0.000 0.973 127 K CA -0.932 55.324 56.287 -0.052 0.000 0.898 127 K CB 1.562 34.058 32.500 -0.007 0.000 1.057 127 K HN -0.147 nan 8.250 nan 0.000 0.447 128 L N 0.753 121.951 121.223 -0.042 0.000 0.588 128 L HA -0.187 4.153 4.340 -0.000 0.000 0.356 128 L C 0.215 177.056 176.870 -0.048 0.000 0.994 128 L CA 1.533 56.351 54.840 -0.036 0.000 1.223 128 L CB -1.534 40.509 42.059 -0.026 0.000 0.021 128 L HN 1.256 nan 8.230 nan 0.000 0.092 129 T N 0.757 115.288 114.554 -0.038 0.000 2.906 129 T HA 0.009 4.359 4.350 -0.000 0.000 0.329 129 T C 1.412 176.083 174.700 -0.048 0.000 1.091 129 T CA 0.468 62.544 62.100 -0.040 0.000 1.127 129 T CB 0.521 69.372 68.868 -0.028 0.000 1.035 129 T HN 0.555 nan 8.240 nan 0.000 0.547 130 K N 1.544 121.913 120.400 -0.052 0.000 2.211 130 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 130 K C 2.116 178.693 176.600 -0.038 0.000 1.047 130 K CA 1.356 57.609 56.287 -0.056 0.000 0.935 130 K CB -0.384 32.085 32.500 -0.051 0.000 0.728 130 K HN 0.760 nan 8.250 nan 0.000 0.452 131 K N 1.438 121.821 120.400 -0.029 0.000 2.057 131 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 131 K C 1.968 178.557 176.600 -0.017 0.000 1.050 131 K CA 1.462 57.737 56.287 -0.019 0.000 0.935 131 K CB 0.043 32.533 32.500 -0.016 0.000 0.715 131 K HN -0.030 nan 8.250 nan 0.000 0.439 132 E N 1.015 121.203 120.200 -0.020 0.000 2.049 132 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 132 E C 1.703 178.295 176.600 -0.013 0.000 1.007 132 E CA 2.048 58.438 56.400 -0.016 0.000 0.809 132 E CB -0.484 29.205 29.700 -0.019 0.000 0.749 132 E HN 0.357 nan 8.360 nan 0.000 0.450 133 A N 0.429 123.238 122.820 -0.019 0.000 1.927 133 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 133 A C 2.391 179.977 177.584 0.003 0.000 1.185 133 A CA 1.951 53.983 52.037 -0.007 0.000 0.639 133 A CB -0.958 18.027 19.000 -0.024 0.000 0.820 133 A HN 0.372 nan 8.150 nan 0.000 0.451 134 L N -1.285 119.936 121.223 -0.003 0.000 2.017 134 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 134 L C 2.884 179.755 176.870 0.001 0.000 1.073 134 L CA 1.708 56.548 54.840 0.001 0.000 0.745 134 L CB -0.526 41.532 42.059 -0.002 0.000 0.894 134 L HN 0.401 nan 8.230 nan 0.000 0.432 135 M N -0.782 118.816 119.600 -0.003 0.000 2.279 135 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 135 M C 2.317 178.615 176.300 -0.003 0.000 1.062 135 M CA 1.607 56.905 55.300 -0.004 0.000 1.099 135 M CB -0.422 32.174 32.600 -0.006 0.000 1.394 135 M HN 0.224 nan 8.290 nan 0.000 0.426 136 R N -0.244 120.256 120.500 -0.000 0.000 2.140 136 R HA -0.002 4.338 4.340 -0.000 0.000 0.213 136 R C 2.294 178.597 176.300 0.005 0.000 1.059 136 R CA 1.683 57.784 56.100 0.002 0.000 1.000 136 R CB -0.638 29.666 30.300 0.006 0.000 0.910 136 R HN 0.441 nan 8.270 nan 0.000 0.455 137 T N -0.386 114.175 114.554 0.011 0.000 2.915 137 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 137 T C 1.887 176.589 174.700 0.004 0.000 1.071 137 T CA 0.700 62.808 62.100 0.014 0.000 1.132 137 T CB -0.136 68.746 68.868 0.023 0.000 0.878 137 T HN 0.161 nan 8.240 nan 0.000 0.479 138 R N 0.917 121.417 120.500 -0.000 0.000 2.096 138 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 138 R C 2.655 178.947 176.300 -0.014 0.000 1.127 138 R CA 1.502 57.599 56.100 -0.005 0.000 0.968 138 R CB -0.277 30.020 30.300 -0.005 0.000 0.861 138 R HN 0.582 nan 8.270 nan 0.000 0.440 139 E N 0.720 120.911 120.200 -0.014 0.000 2.118 139 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 139 E C 1.934 178.517 176.600 -0.029 0.000 0.992 139 E CA 0.923 57.309 56.400 -0.023 0.000 0.804 139 E CB 0.025 29.712 29.700 -0.021 0.000 0.741 139 E HN 0.305 nan 8.360 nan 0.000 0.458 140 L N 0.441 121.652 121.223 -0.021 0.000 2.017 140 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 140 L C 2.362 179.210 176.870 -0.036 0.000 1.073 140 L CA 1.489 56.314 54.840 -0.024 0.000 0.745 140 L CB -0.462 41.591 42.059 -0.010 0.000 0.894 140 L HN 0.164 nan 8.230 nan 0.000 0.432 141 E N 0.310 120.491 120.200 -0.031 0.000 2.065 141 E HA -0.288 4.062 4.350 -0.000 0.000 0.201 141 E C 2.161 178.718 176.600 -0.072 0.000 1.016 141 E CA 1.866 58.242 56.400 -0.041 0.000 0.818 141 E CB -0.072 29.614 29.700 -0.024 0.000 0.749 141 E HN 0.471 nan 8.360 nan 0.000 0.453 142 K N 0.455 120.817 120.400 -0.063 0.000 1.991 142 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 142 K C 2.359 178.900 176.600 -0.099 0.000 1.045 142 K CA 0.957 57.196 56.287 -0.080 0.000 0.937 142 K CB -0.281 32.187 32.500 -0.054 0.000 0.720 142 K HN 0.055 nan 8.250 nan 0.000 0.438 143 L N 1.682 122.859 121.223 -0.077 0.000 1.943 143 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 143 L C 2.310 179.128 176.870 -0.087 0.000 1.074 143 L CA 1.529 56.322 54.840 -0.079 0.000 0.759 143 L CB -0.599 41.424 42.059 -0.060 0.000 0.888 143 L HN 0.263 nan 8.230 nan 0.000 0.433 144 E N -0.330 119.827 120.200 -0.071 0.000 2.393 144 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 144 E C 1.584 178.122 176.600 -0.104 0.000 1.025 144 E CA 0.894 57.257 56.400 -0.063 0.000 0.856 144 E CB -0.258 29.419 29.700 -0.039 0.000 0.771 144 E HN 0.553 nan 8.360 nan 0.000 0.526 145 N N -0.086 118.515 118.700 -0.164 0.000 2.414 145 N HA -0.078 4.662 4.740 -0.000 0.000 0.189 145 N C 1.810 177.138 175.510 -0.303 0.000 1.039 145 N CA 0.772 53.642 53.050 -0.301 0.000 0.889 145 N CB 0.292 38.517 38.487 -0.436 0.000 1.085 145 N HN 0.020 nan 8.380 nan 0.000 0.442 146 S N 0.043 115.607 115.700 -0.227 0.000 2.515 146 S HA 0.052 4.522 4.470 -0.000 0.000 0.231 146 S C 1.440 175.957 174.600 -0.139 0.000 0.987 146 S CA 0.683 58.795 58.200 -0.148 0.000 0.936 146 S CB 0.029 63.163 63.200 -0.110 0.000 0.766 146 S HN 0.299 nan 8.310 nan 0.000 0.528 147 L N -0.714 120.431 121.223 -0.130 0.000 3.316 147 L HA 0.380 4.720 4.340 -0.000 0.000 0.300 147 L C 2.354 179.190 176.870 -0.058 0.000 1.128 147 L CA 0.284 55.066 54.840 -0.097 0.000 1.111 147 L CB -0.641 41.360 42.059 -0.096 0.000 1.687 147 L HN 0.338 nan 8.230 nan 0.000 0.594 148 G N 0.681 109.440 108.800 -0.069 0.000 2.581 148 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.223 148 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.223 148 G C 1.187 176.104 174.900 0.029 0.000 1.094 148 G CA 1.038 46.125 45.100 -0.022 0.000 0.736 148 G HN 0.454 nan 8.290 nan 0.000 0.588 149 G N -0.772 108.001 108.800 -0.044 0.000 3.707 149 G HA2 0.468 4.428 3.960 -0.000 0.000 0.286 149 G HA3 0.468 4.428 3.960 -0.000 0.000 0.286 149 G C 0.532 175.547 174.900 0.191 0.000 1.112 149 G CA -0.010 45.128 45.100 0.063 0.000 0.861 149 G HN 0.432 nan 8.290 nan 0.000 0.534 150 I N -1.831 118.849 120.570 0.184 0.000 4.967 150 I HA 0.196 4.366 4.170 -0.000 0.000 0.361 150 I C 1.786 178.080 176.117 0.295 0.000 1.230 150 I CA -0.028 61.454 61.300 0.304 0.000 1.420 150 I CB 0.337 38.448 38.000 0.185 0.000 1.716 150 I HN -0.008 nan 8.210 nan 0.000 0.578 151 K N 1.406 121.917 120.400 0.185 0.000 2.127 151 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 151 K C 1.060 177.791 176.600 0.218 0.000 1.047 151 K CA 2.003 58.383 56.287 0.156 0.000 0.927 151 K CB -0.414 32.140 32.500 0.090 0.000 0.716 151 K HN 0.540 nan 8.250 nan 0.000 0.450 152 D N 0.399 120.943 120.400 0.239 0.000 2.358 152 D HA -0.124 4.516 4.640 -0.000 0.000 0.241 152 D C 0.363 176.956 176.300 0.489 0.000 1.094 152 D CA 0.392 54.540 54.000 0.247 0.000 0.907 152 D CB -0.088 40.762 40.800 0.083 0.000 0.893 152 D HN 0.189 nan 8.370 nan 0.000 0.528 153 M N 1.264 121.181 119.600 0.528 0.000 2.289 153 M HA 0.326 4.806 4.480 -0.000 0.000 0.354 153 M C 0.671 177.110 176.300 0.231 0.000 1.210 153 M CA -0.384 55.145 55.300 0.381 0.000 1.174 153 M CB 1.145 33.838 32.600 0.155 0.000 1.297 153 M HN -0.040 nan 8.290 nan 0.000 0.423 154 G N 2.488 111.371 108.800 0.138 0.000 3.332 154 G HA2 0.455 4.415 3.960 -0.000 0.000 0.242 154 G HA3 0.455 4.415 3.960 -0.000 0.000 0.242 154 G C 0.285 175.053 174.900 -0.221 0.000 1.276 154 G CA 0.229 45.378 45.100 0.081 0.000 0.988 154 G HN 0.843 nan 8.290 nan 0.000 0.517 155 G N -0.619 107.868 108.800 -0.523 0.000 2.376 155 G HA2 0.349 4.309 3.960 -0.000 0.000 0.302 155 G HA3 0.349 4.309 3.960 -0.000 0.000 0.302 155 G C -0.777 173.704 174.900 -0.700 0.000 1.586 155 G CA -1.188 43.453 45.100 -0.765 0.000 0.907 155 G HN 0.219 nan 8.290 nan 0.000 0.655 156 L N 2.526 123.328 121.223 -0.702 0.000 2.573 156 L HA 0.183 4.523 4.340 -0.000 0.000 0.290 156 L C -0.655 176.011 176.870 -0.341 0.000 1.247 156 L CA -0.012 54.552 54.840 -0.460 0.000 0.876 156 L CB -0.258 41.622 42.059 -0.298 0.000 1.123 156 L HN 0.492 nan 8.230 nan 0.000 0.505 157 P HA 0.065 nan 4.420 nan 0.000 0.306 157 P C -0.654 176.555 177.300 -0.152 0.000 1.301 157 P CA -0.016 62.920 63.100 -0.273 0.000 0.744 157 P CB 0.565 32.117 31.700 -0.248 0.000 1.400 158 D N -2.596 117.743 120.400 -0.101 0.000 2.510 158 D HA 0.470 5.110 4.640 -0.000 0.000 0.234 158 D C -0.190 176.108 176.300 -0.003 0.000 1.178 158 D CA -0.092 53.880 54.000 -0.048 0.000 0.816 158 D CB 0.553 41.329 40.800 -0.041 0.000 1.143 158 D HN 0.496 nan 8.370 nan 0.000 0.526 159 A N 0.788 123.605 122.820 -0.005 0.000 2.565 159 A HA 0.584 4.904 4.320 -0.000 0.000 0.298 159 A C -2.124 175.482 177.584 0.037 0.000 1.062 159 A CA -0.645 51.432 52.037 0.067 0.000 0.723 159 A CB 0.895 19.916 19.000 0.036 0.000 1.282 159 A HN 0.124 nan 8.150 nan 0.000 0.400 160 L N 2.291 123.584 121.223 0.116 0.000 2.349 160 L HA 0.790 5.130 4.340 -0.000 0.000 0.278 160 L C -1.537 175.411 176.870 0.130 0.000 0.996 160 L CA -0.757 54.127 54.840 0.073 0.000 0.825 160 L CB 1.194 43.284 42.059 0.053 0.000 1.243 160 L HN 0.763 nan 8.230 nan 0.000 0.412 161 F N 6.691 126.546 119.950 -0.158 0.000 2.308 161 F HA 0.502 5.029 4.527 -0.000 0.000 0.370 161 F C -0.822 174.929 175.800 -0.082 0.000 1.100 161 F CA -0.556 57.359 58.000 -0.141 0.000 1.108 161 F CB 1.357 40.125 39.000 -0.387 0.000 1.293 161 F HN 0.207 nan 8.300 nan 0.000 0.478 162 V N 8.242 127.933 119.914 -0.372 0.000 2.532 162 V HA 0.383 4.503 4.120 -0.000 0.000 0.295 162 V C 0.531 176.387 176.094 -0.397 0.000 1.041 162 V CA -0.467 61.681 62.300 -0.253 0.000 0.926 162 V CB 1.391 33.090 31.823 -0.207 0.000 0.992 162 V HN 0.906 nan 8.190 nan 0.000 0.457 163 I N 3.839 124.324 120.570 -0.142 0.000 2.473 163 I HA 0.056 4.226 4.170 -0.000 0.000 0.167 163 I C 1.079 177.117 176.117 -0.132 0.000 1.039 163 I CA 1.044 62.282 61.300 -0.102 0.000 1.354 163 I CB -0.185 37.851 38.000 0.059 0.000 1.170 163 I HN 0.895 nan 8.210 nan 0.000 0.421 164 D N 0.050 120.425 120.400 -0.042 0.000 2.425 164 D HA 0.131 4.771 4.640 -0.000 0.000 0.247 164 D C 0.518 176.789 176.300 -0.048 0.000 1.147 164 D CA 0.692 54.676 54.000 -0.027 0.000 0.879 164 D CB 1.480 42.302 40.800 0.036 0.000 1.179 164 D HN 0.515 nan 8.370 nan 0.000 0.456 165 A N 4.057 126.837 122.820 -0.068 0.000 2.169 165 A HA -0.063 4.257 4.320 -0.000 0.000 0.212 165 A C 1.469 179.032 177.584 -0.034 0.000 1.153 165 A CA 0.600 52.590 52.037 -0.077 0.000 0.756 165 A CB 0.169 19.111 19.000 -0.096 0.000 0.813 165 A HN 0.538 nan 8.150 nan 0.000 0.471 166 D N -1.184 119.217 120.400 0.001 0.000 2.232 166 D HA -0.045 4.595 4.640 -0.000 0.000 0.220 166 D C 1.712 178.057 176.300 0.075 0.000 0.982 166 D CA 1.350 55.362 54.000 0.019 0.000 0.892 166 D CB -0.577 40.242 40.800 0.031 0.000 1.040 166 D HN 0.515 nan 8.370 nan 0.000 0.463 167 H N 1.601 120.670 119.070 -0.001 0.000 2.265 167 H HA -0.088 4.468 4.556 -0.000 0.000 0.295 167 H C 0.551 175.884 175.328 0.008 0.000 1.084 167 H CA 1.499 57.556 56.048 0.014 0.000 1.261 167 H CB 0.024 29.794 29.762 0.014 0.000 1.360 167 H HN -0.073 nan 8.280 nan 0.000 0.487 168 E N 0.468 120.656 120.200 -0.020 0.000 2.651 168 E HA -0.058 4.292 4.350 -0.000 0.000 0.236 168 E C 1.127 177.615 176.600 -0.188 0.000 1.422 168 E CA 0.184 56.476 56.400 -0.179 0.000 1.534 168 E CB -0.782 28.799 29.700 -0.198 0.000 1.381 168 E HN 0.634 nan 8.360 nan 0.000 0.435 169 H N 2.092 121.044 119.070 -0.196 0.000 2.254 169 H HA -0.154 4.402 4.556 -0.000 0.000 0.294 169 H C 1.676 176.890 175.328 -0.189 0.000 1.071 169 H CA 1.724 57.675 56.048 -0.161 0.000 1.228 169 H CB -0.025 29.673 29.762 -0.108 0.000 1.358 169 H HN 0.111 nan 8.280 nan 0.000 0.495 170 I N 1.248 121.467 120.570 -0.585 0.000 2.185 170 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 170 I C 2.824 178.673 176.117 -0.448 0.000 1.088 170 I CA 1.461 62.446 61.300 -0.525 0.000 1.347 170 I CB -2.029 35.851 38.000 -0.200 0.000 1.041 170 I HN 0.491 nan 8.210 nan 0.000 0.415 171 A N 1.496 123.882 122.820 -0.722 0.000 1.869 171 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 171 A C 2.389 179.467 177.584 -0.844 0.000 1.203 171 A CA 2.188 53.264 52.037 -1.602 0.000 0.638 171 A CB -1.004 16.898 19.000 -1.829 0.000 0.831 171 A HN 0.436 nan 8.150 nan 0.000 0.450 172 I N -0.821 119.450 120.570 -0.498 0.000 2.226 172 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 172 I C 2.563 178.571 176.117 -0.182 0.000 1.100 172 I CA 1.528 62.666 61.300 -0.270 0.000 1.374 172 I CB -0.409 37.487 38.000 -0.172 0.000 1.057 172 I HN 0.299 nan 8.210 nan 0.000 0.413 173 K N 1.724 122.005 120.400 -0.199 0.000 1.980 173 K HA -0.263 4.057 4.320 -0.000 0.000 0.223 173 K C 1.895 178.455 176.600 -0.065 0.000 1.052 173 K CA 2.157 58.368 56.287 -0.127 0.000 0.974 173 K CB -0.481 31.896 32.500 -0.205 0.000 0.734 173 K HN 0.359 nan 8.250 nan 0.000 0.447 174 E N 0.083 120.264 120.200 -0.032 0.000 2.136 174 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 174 E C 1.955 178.586 176.600 0.051 0.000 1.019 174 E CA 1.509 57.946 56.400 0.061 0.000 0.819 174 E CB -0.229 29.598 29.700 0.213 0.000 0.739 174 E HN 0.479 nan 8.360 nan 0.000 0.458 175 A N 2.417 125.247 122.820 0.018 0.000 1.842 175 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 175 A C 1.816 179.401 177.584 0.002 0.000 1.206 175 A CA 2.237 54.283 52.037 0.015 0.000 0.630 175 A CB -1.155 17.829 19.000 -0.026 0.000 0.839 175 A HN 0.465 nan 8.150 nan 0.000 0.447 176 N N -0.096 118.593 118.700 -0.018 0.000 2.651 176 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 176 N C 0.926 176.432 175.510 -0.008 0.000 1.149 176 N CA 1.198 54.238 53.050 -0.017 0.000 0.933 176 N CB -0.396 38.074 38.487 -0.028 0.000 0.974 176 N HN 0.590 nan 8.380 nan 0.000 0.448 177 N N -0.229 118.472 118.700 0.002 0.000 2.250 177 N HA 0.084 4.824 4.740 -0.000 0.000 0.190 177 N C 0.488 176.005 175.510 0.012 0.000 1.116 177 N CA 0.101 53.156 53.050 0.008 0.000 0.881 177 N CB 0.322 38.817 38.487 0.014 0.000 1.006 177 N HN 0.176 nan 8.380 nan 0.000 0.491 178 L N -0.399 120.832 121.223 0.014 0.000 2.609 178 L HA 0.321 4.661 4.340 -0.000 0.000 0.230 178 L C 1.049 177.919 176.870 0.001 0.000 1.087 178 L CA 0.970 55.816 54.840 0.010 0.000 0.874 178 L CB -0.327 41.742 42.059 0.017 0.000 1.114 178 L HN 0.296 nan 8.230 nan 0.000 0.488 179 G N 0.944 109.745 108.800 0.002 0.000 2.130 179 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 179 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 179 G C 0.182 175.085 174.900 0.005 0.000 0.999 179 G CA -0.374 44.727 45.100 0.001 0.000 0.686 179 G HN 0.112 nan 8.290 nan 0.000 0.515 180 I N 1.499 122.074 120.570 0.008 0.000 2.291 180 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 180 I C -1.726 174.411 176.117 0.034 0.000 1.064 180 I CA -2.838 58.472 61.300 0.017 0.000 1.269 180 I CB 0.322 38.331 38.000 0.015 0.000 1.418 180 I HN -0.129 nan 8.210 nan 0.000 0.485 181 P HA -0.002 nan 4.420 nan 0.000 0.266 181 P C -0.565 176.789 177.300 0.089 0.000 1.186 181 P CA 0.213 63.354 63.100 0.067 0.000 0.767 181 P CB 0.629 32.411 31.700 0.138 0.000 0.820 182 V N 3.692 123.594 119.914 -0.020 0.000 2.531 182 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 182 V C -0.636 175.396 176.094 -0.103 0.000 1.034 182 V CA -0.287 62.019 62.300 0.010 0.000 0.865 182 V CB 1.231 33.022 31.823 -0.053 0.000 0.995 182 V HN 0.288 nan 8.190 nan 0.000 0.424 183 F N 3.514 123.426 119.950 -0.064 0.000 2.311 183 F HA 0.776 5.303 4.527 0.000 0.000 0.371 183 F C 0.560 176.094 175.800 -0.444 0.000 1.083 183 F CA -0.538 57.420 58.000 -0.070 0.000 1.113 183 F CB 1.390 40.468 39.000 0.130 0.000 1.349 183 F HN 0.547 nan 8.300 nan 0.000 0.470 184 A N 3.047 125.706 122.820 -0.269 0.000 2.337 184 A HA 0.805 5.125 4.320 -0.000 0.000 0.329 184 A C -0.259 177.090 177.584 -0.391 0.000 1.146 184 A CA -0.749 51.029 52.037 -0.432 0.000 0.800 184 A CB 0.634 19.468 19.000 -0.278 0.000 1.220 184 A HN 0.720 nan 8.150 nan 0.000 0.472 185 I N 1.854 122.156 120.570 -0.446 0.000 2.243 185 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 185 I C 0.600 176.579 176.117 -0.230 0.000 1.140 185 I CA -0.716 60.372 61.300 -0.353 0.000 1.289 185 I CB -0.517 37.261 38.000 -0.371 0.000 1.498 185 I HN 0.464 nan 8.210 nan 0.000 0.561 186 V N 1.756 121.549 119.914 -0.200 0.000 4.057 186 V HA 0.266 4.386 4.120 -0.000 0.000 0.274 186 V C 0.299 176.347 176.094 -0.076 0.000 0.953 186 V CA 0.400 62.625 62.300 -0.126 0.000 0.963 186 V CB 0.227 31.981 31.823 -0.115 0.000 1.208 186 V HN 0.944 nan 8.190 nan 0.000 0.436 187 D N -3.681 116.702 120.400 -0.029 0.000 2.755 187 D HA 0.113 4.753 4.640 -0.000 0.000 0.277 187 D C 0.741 177.067 176.300 0.044 0.000 1.261 187 D CA 0.216 54.233 54.000 0.029 0.000 0.759 187 D CB 1.356 42.197 40.800 0.068 0.000 1.279 187 D HN 0.728 nan 8.370 nan 0.000 0.420 188 T N 0.100 114.703 114.554 0.081 0.000 2.649 188 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 188 T C 1.351 176.091 174.700 0.066 0.000 1.036 188 T CA 1.998 64.139 62.100 0.069 0.000 1.157 188 T CB -0.579 68.355 68.868 0.109 0.000 0.861 188 T HN 0.546 nan 8.240 nan 0.000 0.445 189 N N 1.618 120.373 118.700 0.092 0.000 2.314 189 N HA 0.063 4.803 4.740 -0.000 0.000 0.200 189 N C -0.298 175.221 175.510 0.014 0.000 1.135 189 N CA -0.184 52.916 53.050 0.083 0.000 0.835 189 N CB -0.046 38.528 38.487 0.146 0.000 0.989 189 N HN 0.310 nan 8.380 nan 0.000 0.478 190 S N 0.562 116.259 115.700 -0.005 0.000 2.652 190 S HA 0.130 4.600 4.470 -0.000 0.000 0.270 190 S C -0.431 174.130 174.600 -0.065 0.000 1.243 190 S CA -0.591 57.589 58.200 -0.033 0.000 0.999 190 S CB 1.347 64.528 63.200 -0.032 0.000 0.973 190 S HN 0.320 nan 8.310 nan 0.000 0.544 191 D N 1.345 121.699 120.400 -0.077 0.000 2.485 191 D HA 0.306 4.946 4.640 -0.000 0.000 0.256 191 D C -1.458 174.796 176.300 -0.077 0.000 1.141 191 D CA -2.188 51.759 54.000 -0.089 0.000 0.942 191 D CB 0.727 41.465 40.800 -0.104 0.000 1.003 191 D HN 0.116 nan 8.370 nan 0.000 0.507 192 P HA -0.060 nan 4.420 nan 0.000 0.236 192 P C 0.489 177.750 177.300 -0.066 0.000 1.172 192 P CA 0.281 63.342 63.100 -0.064 0.000 0.759 192 P CB 0.529 32.212 31.700 -0.028 0.000 0.843 193 D N 0.301 120.662 120.400 -0.065 0.000 2.350 193 D HA -0.043 4.597 4.640 -0.000 0.000 0.216 193 D C 2.012 178.274 176.300 -0.064 0.000 0.968 193 D CA 1.041 55.003 54.000 -0.064 0.000 0.894 193 D CB -0.465 40.297 40.800 -0.064 0.000 0.909 193 D HN 0.260 nan 8.370 nan 0.000 0.520 194 G N -0.517 108.244 108.800 -0.065 0.000 2.986 194 G HA2 0.131 4.091 3.960 -0.000 0.000 0.213 194 G HA3 0.131 4.091 3.960 -0.000 0.000 0.213 194 G C 0.458 175.309 174.900 -0.080 0.000 1.156 194 G CA -0.096 44.968 45.100 -0.061 0.000 0.763 194 G HN 0.076 nan 8.290 nan 0.000 0.547 195 V N 1.918 121.773 119.914 -0.098 0.000 2.370 195 V HA 0.208 4.328 4.120 -0.000 0.000 0.279 195 V C 0.357 176.365 176.094 -0.143 0.000 1.029 195 V CA -0.482 61.745 62.300 -0.121 0.000 0.870 195 V CB 1.486 33.227 31.823 -0.137 0.000 0.984 195 V HN 0.438 nan 8.190 nan 0.000 0.451 196 D N 2.192 122.502 120.400 -0.150 0.000 2.355 196 D HA 0.038 4.678 4.640 -0.000 0.000 0.218 196 D C -0.061 175.994 176.300 -0.409 0.000 1.004 196 D CA 0.556 54.428 54.000 -0.213 0.000 0.880 196 D CB 0.012 40.738 40.800 -0.123 0.000 0.911 196 D HN 0.410 nan 8.370 nan 0.000 0.528 197 F N 0.862 120.583 119.950 -0.382 0.000 2.971 197 F HA 0.206 4.733 4.527 0.000 0.000 0.373 197 F C -0.337 175.305 175.800 -0.264 0.000 1.288 197 F CA -1.167 56.607 58.000 -0.376 0.000 1.204 197 F CB 1.544 40.105 39.000 -0.731 0.000 1.852 197 F HN -0.188 nan 8.300 nan 0.000 0.624 198 V N 4.439 124.247 119.914 -0.177 0.000 2.715 198 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 198 V C 0.084 176.017 176.094 -0.269 0.000 1.054 198 V CA 0.299 62.458 62.300 -0.235 0.000 1.077 198 V CB 0.978 32.617 31.823 -0.308 0.000 0.972 198 V HN 0.490 nan 8.190 nan 0.000 0.484 199 I N 8.186 128.573 120.570 -0.304 0.000 2.782 199 I HA 0.309 4.479 4.170 -0.000 0.000 0.279 199 I C -2.281 173.602 176.117 -0.390 0.000 1.247 199 I CA -1.496 59.588 61.300 -0.359 0.000 1.062 199 I CB 1.650 39.421 38.000 -0.381 0.000 1.421 199 I HN 0.505 nan 8.210 nan 0.000 0.558 200 P HA 0.022 nan 4.420 nan 0.000 0.250 200 P C 0.130 177.303 177.300 -0.213 0.000 1.198 200 P CA 0.748 63.673 63.100 -0.291 0.000 1.118 200 P CB 0.281 31.775 31.700 -0.342 0.000 1.208 201 G N 2.488 111.171 108.800 -0.194 0.000 2.694 201 G HA2 0.236 4.196 3.960 -0.000 0.000 0.290 201 G HA3 0.236 4.196 3.960 -0.000 0.000 0.290 201 G C -1.031 173.846 174.900 -0.038 0.000 1.386 201 G CA -1.045 43.940 45.100 -0.190 0.000 0.872 201 G HN 0.360 nan 8.290 nan 0.000 0.475 202 N N 0.707 119.431 118.700 0.041 0.000 2.411 202 N HA 0.001 4.741 4.740 -0.000 0.000 0.282 202 N C 1.561 177.093 175.510 0.036 0.000 1.322 202 N CA 0.236 53.331 53.050 0.076 0.000 0.943 202 N CB 0.540 39.027 38.487 -0.000 0.000 1.266 202 N HN 0.554 nan 8.380 nan 0.000 0.486 203 D N 1.549 122.007 120.400 0.097 0.000 2.311 203 D HA -0.205 4.435 4.640 -0.000 0.000 0.212 203 D C 0.248 176.587 176.300 0.063 0.000 0.972 203 D CA 1.097 55.137 54.000 0.067 0.000 0.887 203 D CB 0.199 41.054 40.800 0.092 0.000 0.915 203 D HN 0.606 nan 8.370 nan 0.000 0.497 204 D N -0.421 120.004 120.400 0.041 0.000 2.568 204 D HA 0.487 5.127 4.640 -0.000 0.000 0.219 204 D C -0.932 175.296 176.300 -0.120 0.000 1.239 204 D CA 0.996 54.971 54.000 -0.043 0.000 1.096 204 D CB 0.698 41.468 40.800 -0.050 0.000 1.198 204 D HN 0.160 nan 8.370 nan 0.000 0.620 205 A N 0.197 122.910 122.820 -0.179 0.000 1.677 205 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 205 A C 1.306 178.860 177.584 -0.051 0.000 1.295 205 A CA 0.583 52.537 52.037 -0.138 0.000 0.647 205 A CB -1.735 17.158 19.000 -0.179 0.000 1.201 205 A HN 0.645 nan 8.150 nan 0.000 0.214 206 I N 2.279 122.832 120.570 -0.028 0.000 2.290 206 I HA -0.305 3.865 4.170 -0.000 0.000 0.253 206 I C 2.174 178.298 176.117 0.012 0.000 1.112 206 I CA 2.664 63.964 61.300 -0.000 0.000 1.377 206 I CB -0.401 37.602 38.000 0.004 0.000 1.060 206 I HN 0.855 nan 8.210 nan 0.000 0.428 207 R N 0.347 120.849 120.500 0.004 0.000 2.075 207 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 207 R C 2.362 178.692 176.300 0.050 0.000 1.114 207 R CA 1.200 57.312 56.100 0.020 0.000 0.972 207 R CB -0.424 29.881 30.300 0.008 0.000 0.869 207 R HN 0.446 nan 8.270 nan 0.000 0.437 208 A N 1.615 124.462 122.820 0.045 0.000 1.873 208 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 208 A C 2.439 180.102 177.584 0.131 0.000 1.193 208 A CA 2.273 54.373 52.037 0.106 0.000 0.629 208 A CB -0.975 18.064 19.000 0.066 0.000 0.826 208 A HN 0.195 nan 8.150 nan 0.000 0.447 209 V N -0.691 119.277 119.914 0.090 0.000 2.231 209 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 209 V C 2.694 178.869 176.094 0.135 0.000 1.054 209 V CA 2.918 65.286 62.300 0.113 0.000 1.015 209 V CB -2.521 29.350 31.823 0.080 0.000 0.638 209 V HN 0.744 nan 8.190 nan 0.000 0.444 210 T N -0.025 114.583 114.554 0.090 0.000 2.580 210 T HA -0.276 4.074 4.350 -0.000 0.000 0.265 210 T C 1.943 176.692 174.700 0.082 0.000 1.063 210 T CA 2.340 64.481 62.100 0.069 0.000 1.170 210 T CB -0.993 67.898 68.868 0.039 0.000 0.863 210 T HN 0.405 nan 8.240 nan 0.000 0.418 211 L N -0.483 120.791 121.223 0.084 0.000 1.965 211 L HA -0.193 4.147 4.340 -0.000 0.000 0.226 211 L C 2.729 179.658 176.870 0.099 0.000 1.083 211 L CA 2.568 57.450 54.840 0.070 0.000 0.790 211 L CB -0.873 41.233 42.059 0.077 0.000 0.898 211 L HN 0.281 nan 8.230 nan 0.000 0.439 212 Y N -0.058 120.301 120.300 0.099 0.000 2.145 212 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 212 Y C 2.609 178.568 175.900 0.097 0.000 1.145 212 Y CA 1.209 59.386 58.100 0.129 0.000 1.148 212 Y CB -0.005 38.565 38.460 0.183 0.000 0.981 212 Y HN 0.064 nan 8.280 nan 0.000 0.507 213 L N -0.910 120.515 121.223 0.336 0.000 1.990 213 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 213 L C 2.654 179.552 176.870 0.046 0.000 1.072 213 L CA 1.646 56.613 54.840 0.211 0.000 0.755 213 L CB -1.202 40.953 42.059 0.161 0.000 0.889 213 L HN 0.395 nan 8.230 nan 0.000 0.432 214 G N -1.100 107.710 108.800 0.016 0.000 2.422 214 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 214 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 214 G C 1.703 176.574 174.900 -0.048 0.000 1.146 214 G CA 0.723 45.793 45.100 -0.050 0.000 0.769 214 G HN 0.505 nan 8.290 nan 0.000 0.547 215 A N 0.139 122.947 122.820 -0.021 0.000 2.019 215 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 215 A C 2.569 180.127 177.584 -0.044 0.000 1.164 215 A CA 1.737 53.736 52.037 -0.063 0.000 0.644 215 A CB -0.423 18.481 19.000 -0.159 0.000 0.805 215 A HN 0.254 nan 8.150 nan 0.000 0.449 216 V N -0.122 119.789 119.914 -0.005 0.000 2.223 216 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 216 V C 3.041 179.098 176.094 -0.061 0.000 1.045 216 V CA 1.960 64.217 62.300 -0.072 0.000 1.000 216 V CB -1.473 30.217 31.823 -0.222 0.000 0.635 216 V HN 0.584 nan 8.190 nan 0.000 0.445 217 A N 0.015 122.799 122.820 -0.061 0.000 2.032 217 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 217 A C 2.384 179.927 177.584 -0.068 0.000 1.165 217 A CA 2.322 54.316 52.037 -0.072 0.000 0.645 217 A CB -0.841 18.054 19.000 -0.174 0.000 0.807 217 A HN 0.650 nan 8.150 nan 0.000 0.453 218 A N -0.191 122.587 122.820 -0.070 0.000 1.849 218 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 218 A C 2.555 180.106 177.584 -0.054 0.000 1.202 218 A CA 3.074 55.073 52.037 -0.063 0.000 0.629 218 A CB -1.619 17.342 19.000 -0.064 0.000 0.834 218 A HN 0.946 nan 8.150 nan 0.000 0.447 219 T N -2.147 112.375 114.554 -0.054 0.000 2.788 219 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 219 T C 1.685 176.353 174.700 -0.052 0.000 1.044 219 T CA 1.868 63.938 62.100 -0.050 0.000 1.139 219 T CB -0.889 67.949 68.868 -0.050 0.000 0.867 219 T HN 0.130 nan 8.240 nan 0.000 0.454 220 V N 1.508 121.388 119.914 -0.056 0.000 2.343 220 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 220 V C 3.023 179.096 176.094 -0.035 0.000 1.051 220 V CA 1.865 64.138 62.300 -0.045 0.000 1.036 220 V CB -0.861 30.953 31.823 -0.014 0.000 0.654 220 V HN 0.431 nan 8.190 nan 0.000 0.451 221 R N 0.128 120.604 120.500 -0.041 0.000 2.122 221 R HA -0.237 4.103 4.340 -0.000 0.000 0.236 221 R C 2.088 178.367 176.300 -0.036 0.000 1.129 221 R CA 2.161 58.235 56.100 -0.044 0.000 0.925 221 R CB -0.244 30.024 30.300 -0.053 0.000 0.850 221 R HN 0.388 nan 8.270 nan 0.000 0.431 222 E N -0.732 119.447 120.200 -0.035 0.000 2.444 222 E HA 0.087 4.437 4.350 -0.000 0.000 0.191 222 E C 1.248 177.832 176.600 -0.026 0.000 1.041 222 E CA 0.118 56.500 56.400 -0.029 0.000 0.883 222 E CB 0.510 30.194 29.700 -0.028 0.000 1.024 222 E HN 0.448 nan 8.360 nan 0.000 0.470 223 G N 1.442 110.224 108.800 -0.030 0.000 2.469 223 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 223 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 223 G C 1.096 175.983 174.900 -0.022 0.000 1.150 223 G CA 0.551 45.633 45.100 -0.030 0.000 0.763 223 G HN 0.313 nan 8.290 nan 0.000 0.561 224 R N 0.501 120.989 120.500 -0.019 0.000 3.192 224 R HA 0.466 4.806 4.340 -0.000 0.000 0.264 224 R C 0.262 176.554 176.300 -0.013 0.000 1.464 224 R CA 0.309 56.401 56.100 -0.013 0.000 1.309 224 R CB -0.464 29.831 30.300 -0.009 0.000 1.283 224 R HN 0.102 nan 8.270 nan 0.000 0.584 225 S N 0.000 115.692 115.700 -0.014 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 225 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517