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 1hu0_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.925 174.900 0.041 0.000 0.946 9 G CA 0.000 45.122 45.100 0.036 0.000 0.502 10 S N 0.935 116.652 115.700 0.029 0.000 2.593 10 S HA 0.349 4.816 4.470 -0.005 0.000 0.217 10 S C 0.330 174.947 174.600 0.028 0.000 0.966 10 S CA 0.134 58.348 58.200 0.024 0.000 0.914 10 S CB 0.248 63.454 63.200 0.010 0.000 0.776 10 S HN 0.403 nan 8.310 nan 0.000 0.523 11 E N 1.083 121.301 120.200 0.030 0.000 2.249 11 E HA 0.629 4.976 4.350 -0.005 0.000 0.263 11 E C 0.670 177.292 176.600 0.037 0.000 0.950 11 E CA -0.303 56.110 56.400 0.021 0.000 0.827 11 E CB 1.172 30.880 29.700 0.014 0.000 1.220 11 E HN 0.339 nan 8.360 nan 0.000 0.411 12 G N 0.873 109.681 108.800 0.013 0.000 2.796 12 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.226 12 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.226 12 G C -0.891 174.028 174.900 0.032 0.000 1.381 12 G CA -0.439 44.685 45.100 0.041 0.000 0.867 12 G HN 0.617 nan 8.290 nan 0.000 0.552 13 H N 0.940 120.048 119.070 0.063 0.000 2.803 13 H HA 0.482 5.035 4.556 -0.005 0.000 0.330 13 H C 1.440 176.886 175.328 0.196 0.000 1.057 13 H CA 0.376 56.500 56.048 0.126 0.000 1.458 13 H CB 0.498 30.332 29.762 0.121 0.000 1.470 13 H HN 0.606 nan 8.280 nan 0.000 0.560 14 R N 1.429 122.178 120.500 0.415 0.000 2.637 14 R HA 0.368 4.705 4.340 -0.005 0.000 0.269 14 R C -0.027 176.568 176.300 0.492 0.000 1.089 14 R CA -0.326 55.994 56.100 0.366 0.000 1.177 14 R CB 0.611 31.044 30.300 0.222 0.000 1.091 14 R HN 0.756 nan 8.270 nan 0.000 0.540 15 T N -1.585 113.236 114.554 0.445 0.000 2.906 15 T HA 0.206 4.553 4.350 -0.005 0.000 0.295 15 T C 0.551 175.412 174.700 0.268 0.000 1.075 15 T CA -0.979 61.223 62.100 0.170 0.000 1.005 15 T CB 1.392 70.109 68.868 -0.252 0.000 1.136 15 T HN 0.374 nan 8.240 nan 0.000 0.498 16 L N 1.698 122.750 121.223 -0.286 0.000 2.042 16 L HA 0.111 4.448 4.340 -0.005 0.000 0.210 16 L C 2.655 179.326 176.870 -0.332 0.000 1.076 16 L CA 2.577 56.825 54.840 -0.986 0.000 0.749 16 L CB -1.279 40.154 42.059 -1.045 0.000 0.893 16 L HN 0.959 nan 8.230 nan 0.000 0.432 17 A N -1.276 121.451 122.820 -0.156 0.000 1.898 17 A HA -0.171 4.145 4.320 -0.005 0.000 0.216 17 A C 2.491 180.074 177.584 -0.003 0.000 1.181 17 A CA 1.810 53.801 52.037 -0.076 0.000 0.620 17 A CB -0.990 17.975 19.000 -0.059 0.000 0.819 17 A HN 0.626 nan 8.150 nan 0.000 0.442 18 S N -0.454 115.271 115.700 0.041 0.000 2.406 18 S HA -0.056 4.411 4.470 -0.005 0.000 0.228 18 S C 1.158 175.826 174.600 0.113 0.000 1.020 18 S CA 1.561 59.804 58.200 0.071 0.000 0.965 18 S CB -0.718 62.526 63.200 0.075 0.000 0.798 18 S HN 0.832 nan 8.310 nan 0.000 0.488 19 T N -1.770 112.909 114.554 0.208 0.000 3.532 19 T HA 0.530 4.877 4.350 -0.005 0.000 0.241 19 T C -2.192 172.687 174.700 0.297 0.000 1.238 19 T CA -1.505 60.724 62.100 0.215 0.000 1.405 19 T CB 0.988 69.973 68.868 0.195 0.000 0.971 19 T HN -0.016 nan 8.240 nan 0.000 0.640 20 P HA -0.246 nan 4.420 nan 0.000 0.218 20 P C 1.811 179.230 177.300 0.200 0.000 1.165 20 P CA 2.102 65.294 63.100 0.154 0.000 0.922 20 P CB -0.146 31.591 31.700 0.062 0.000 0.794 21 A N -1.538 121.358 122.820 0.128 0.000 2.225 21 A HA -0.095 4.222 4.320 -0.005 0.000 0.215 21 A C 1.547 179.182 177.584 0.085 0.000 1.164 21 A CA 1.042 53.133 52.037 0.091 0.000 0.710 21 A CB -1.297 17.732 19.000 0.048 0.000 0.780 21 A HN 0.193 nan 8.150 nan 0.000 0.473 22 L N -1.212 120.083 121.223 0.119 0.000 3.073 22 L HA 0.287 4.624 4.340 -0.005 0.000 0.242 22 L C -1.096 175.662 176.870 -0.187 0.000 1.317 22 L CA -0.399 54.405 54.840 -0.061 0.000 1.081 22 L CB -0.132 41.814 42.059 -0.188 0.000 1.456 22 L HN 0.460 nan 8.230 nan 0.000 0.525 23 W N -0.065 121.244 121.300 0.014 0.000 3.256 23 W HA 0.663 5.319 4.660 -0.006 0.000 0.324 23 W C -0.404 176.178 176.519 0.104 0.000 1.196 23 W CA -0.415 56.973 57.345 0.072 0.000 1.206 23 W CB 1.660 31.176 29.460 0.094 0.000 1.385 23 W HN -0.121 nan 8.180 nan 0.000 0.522 24 A N 1.458 124.493 122.820 0.358 0.000 2.356 24 A HA 0.925 5.241 4.320 -0.005 0.000 0.323 24 A C -0.655 177.098 177.584 0.281 0.000 1.119 24 A CA -0.627 51.565 52.037 0.258 0.000 0.790 24 A CB 1.369 20.480 19.000 0.183 0.000 1.273 24 A HN 0.400 nan 8.150 nan 0.000 0.452 25 S N -0.022 115.782 115.700 0.173 0.000 2.621 25 S HA 0.740 5.207 4.470 -0.005 0.000 0.302 25 S C -0.646 173.955 174.600 0.002 0.000 1.093 25 S CA -0.321 57.905 58.200 0.044 0.000 1.017 25 S CB 1.030 64.218 63.200 -0.020 0.000 1.077 25 S HN 0.520 nan 8.310 nan 0.000 0.517 26 I N 2.508 123.035 120.570 -0.072 0.000 2.478 26 I HA 0.322 4.488 4.170 -0.005 0.000 0.287 26 I C -2.703 173.349 176.117 -0.107 0.000 1.042 26 I CA -2.539 58.724 61.300 -0.063 0.000 1.067 26 I CB 2.354 40.317 38.000 -0.063 0.000 1.233 26 I HN 0.297 nan 8.210 nan 0.000 0.431 27 P HA 0.011 nan 4.420 nan 0.000 0.262 27 P C -0.883 176.354 177.300 -0.105 0.000 1.199 27 P CA 0.059 63.106 63.100 -0.088 0.000 0.763 27 P CB 0.235 31.900 31.700 -0.059 0.000 0.790 28 C N 7.015 126.238 119.300 -0.128 0.000 3.080 28 C HA 0.310 4.767 4.460 -0.005 0.000 0.388 28 C C -2.794 172.112 174.990 -0.140 0.000 1.079 28 C CA -1.780 57.154 59.018 -0.140 0.000 1.289 28 C CB 0.690 28.321 27.740 -0.181 0.000 1.702 28 C HN 0.460 nan 8.230 nan 0.000 0.516 29 P HA 0.202 nan 4.420 nan 0.000 0.271 29 P C 0.476 177.702 177.300 -0.122 0.000 1.218 29 P CA 0.214 63.248 63.100 -0.109 0.000 0.780 29 P CB 0.804 32.447 31.700 -0.095 0.000 0.901 30 R N 1.293 121.726 120.500 -0.112 0.000 2.249 30 R HA -0.096 4.241 4.340 -0.005 0.000 0.230 30 R C 2.172 178.399 176.300 -0.122 0.000 1.121 30 R CA 1.799 57.830 56.100 -0.115 0.000 0.997 30 R CB -0.424 29.820 30.300 -0.092 0.000 0.867 30 R HN 0.619 nan 8.270 nan 0.000 0.465 31 S N 0.210 115.837 115.700 -0.123 0.000 2.447 31 S HA -0.054 4.413 4.470 -0.005 0.000 0.233 31 S C 1.439 175.926 174.600 -0.189 0.000 1.006 31 S CA 0.690 58.801 58.200 -0.148 0.000 0.957 31 S CB 0.152 63.274 63.200 -0.129 0.000 0.773 31 S HN 0.206 nan 8.310 nan 0.000 0.507 32 E N 0.260 120.365 120.200 -0.158 0.000 2.452 32 E HA 0.398 4.745 4.350 -0.005 0.000 0.197 32 E C -0.305 176.218 176.600 -0.129 0.000 1.022 32 E CA 0.081 56.394 56.400 -0.145 0.000 0.890 32 E CB 0.707 30.335 29.700 -0.120 0.000 0.918 32 E HN 0.494 nan 8.360 nan 0.000 0.496 33 L N 0.148 121.282 121.223 -0.149 0.000 2.705 33 L HA 0.306 4.643 4.340 -0.005 0.000 0.260 33 L C -1.822 174.947 176.870 -0.169 0.000 0.921 33 L CA -0.187 54.553 54.840 -0.166 0.000 0.948 33 L CB 1.523 43.426 42.059 -0.260 0.000 1.427 33 L HN -0.319 nan 8.230 nan 0.000 0.432 34 R N 5.802 126.217 120.500 -0.141 0.000 2.363 34 R HA 0.409 4.746 4.340 -0.005 0.000 0.297 34 R C 0.805 176.996 176.300 -0.181 0.000 1.208 34 R CA -0.495 55.529 56.100 -0.126 0.000 1.121 34 R CB 1.067 31.325 30.300 -0.070 0.000 1.124 34 R HN 0.876 nan 8.270 nan 0.000 0.561 35 L N 1.284 122.352 121.223 -0.258 0.000 2.034 35 L HA -0.322 4.015 4.340 -0.005 0.000 0.217 35 L C 2.008 178.506 176.870 -0.619 0.000 1.077 35 L CA 1.991 56.552 54.840 -0.464 0.000 0.769 35 L CB -0.312 41.442 42.059 -0.509 0.000 0.890 35 L HN 0.546 nan 8.230 nan 0.000 0.435 36 D N 0.044 120.267 120.400 -0.295 0.000 2.354 36 D HA -0.199 4.438 4.640 -0.005 0.000 0.216 36 D C 1.836 178.076 176.300 -0.100 0.000 0.970 36 D CA 1.225 55.175 54.000 -0.083 0.000 0.905 36 D CB -0.107 40.824 40.800 0.218 0.000 0.903 36 D HN 0.444 nan 8.370 nan 0.000 0.508 37 L N -0.386 120.760 121.223 -0.129 0.000 2.609 37 L HA 0.105 4.442 4.340 -0.005 0.000 0.230 37 L C 2.224 179.034 176.870 -0.099 0.000 1.087 37 L CA -0.060 54.755 54.840 -0.043 0.000 0.874 37 L CB 0.648 42.733 42.059 0.045 0.000 1.114 37 L HN -0.114 nan 8.230 nan 0.000 0.488 38 V N -0.166 119.629 119.914 -0.198 0.000 2.521 38 V HA -0.063 4.054 4.120 -0.005 0.000 0.239 38 V C 2.177 178.104 176.094 -0.278 0.000 1.053 38 V CA 0.798 62.973 62.300 -0.207 0.000 1.073 38 V CB 0.054 31.769 31.823 -0.180 0.000 0.746 38 V HN 0.241 nan 8.190 nan 0.000 0.476 39 L N 1.144 122.100 121.223 -0.445 0.000 2.191 39 L HA -0.039 4.298 4.340 -0.005 0.000 0.212 39 L C -0.481 176.283 176.870 -0.176 0.000 1.103 39 L CA 1.388 55.970 54.840 -0.430 0.000 0.769 39 L CB -1.287 40.320 42.059 -0.754 0.000 0.908 39 L HN 0.445 nan 8.230 nan 0.000 0.438 40 P HA 0.142 nan 4.420 nan 0.000 0.290 40 P C 0.575 177.885 177.300 0.015 0.000 1.447 40 P CA 0.225 63.357 63.100 0.054 0.000 1.127 40 P CB 0.847 32.678 31.700 0.218 0.000 1.555 41 S N 0.078 115.749 115.700 -0.048 0.000 2.660 41 S HA 0.366 4.832 4.470 -0.005 0.000 0.227 41 S C 1.507 176.126 174.600 0.031 0.000 0.948 41 S CA 0.553 58.760 58.200 0.012 0.000 0.948 41 S CB -0.655 62.556 63.200 0.017 0.000 0.779 41 S HN 0.411 nan 8.310 nan 0.000 0.487 42 G N 1.349 110.039 108.800 -0.183 0.000 2.137 42 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.237 42 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.237 42 G C 0.546 175.251 174.900 -0.326 0.000 1.002 42 G CA 0.378 45.259 45.100 -0.365 0.000 0.702 42 G HN 0.511 nan 8.290 nan 0.000 0.515 43 Q N -0.579 119.049 119.800 -0.287 0.000 2.159 43 Q HA 0.294 4.630 4.340 -0.005 0.000 0.194 43 Q C 1.451 177.388 176.000 -0.106 0.000 0.968 43 Q CA 1.138 56.884 55.803 -0.095 0.000 0.837 43 Q CB 0.313 28.943 28.738 -0.179 0.000 0.920 43 Q HN 0.535 nan 8.270 nan 0.000 0.485 44 S N -0.926 114.650 115.700 -0.207 0.000 2.503 44 S HA 0.390 4.857 4.470 -0.005 0.000 0.301 44 S C -0.617 173.882 174.600 -0.169 0.000 1.087 44 S CA -0.707 57.474 58.200 -0.032 0.000 1.042 44 S CB 0.607 63.977 63.200 0.285 0.000 1.043 44 S HN 0.189 nan 8.310 nan 0.000 0.489 45 F N 2.481 122.499 119.950 0.113 0.000 2.647 45 F HA 0.441 4.965 4.527 -0.005 0.000 0.300 45 F C 1.684 177.577 175.800 0.155 0.000 1.106 45 F CA -0.404 57.670 58.000 0.123 0.000 1.313 45 F CB 0.402 39.424 39.000 0.037 0.000 1.007 45 F HN 0.433 nan 8.300 nan 0.000 0.536 46 R N -0.720 119.945 120.500 0.276 0.000 2.633 46 R HA 0.142 4.479 4.340 -0.005 0.000 0.348 46 R C -1.301 174.930 176.300 -0.114 0.000 1.100 46 R CA -0.063 56.087 56.100 0.083 0.000 1.068 46 R CB -0.013 30.286 30.300 -0.002 0.000 1.351 46 R HN 0.176 nan 8.270 nan 0.000 0.575 47 W N 0.885 122.364 121.300 0.298 0.000 2.702 47 W HA 0.454 5.111 4.660 -0.005 0.000 0.331 47 W C 0.301 177.095 176.519 0.459 0.000 1.049 47 W CA -0.695 56.888 57.345 0.396 0.000 1.230 47 W CB 1.310 31.004 29.460 0.390 0.000 1.408 47 W HN -0.341 nan 8.180 nan 0.000 0.492 48 R N 1.627 122.509 120.500 0.636 0.000 2.628 48 R HA 0.173 4.510 4.340 -0.005 0.000 0.288 48 R C -0.786 175.628 176.300 0.191 0.000 0.980 48 R CA -1.142 55.187 56.100 0.381 0.000 0.891 48 R CB 2.083 32.511 30.300 0.214 0.000 1.188 48 R HN 0.659 nan 8.270 nan 0.000 0.450 49 E N 3.237 123.292 120.200 -0.242 0.000 1.852 49 E HA -0.007 4.340 4.350 -0.005 0.000 0.276 49 E C 0.338 176.765 176.600 -0.289 0.000 1.163 49 E CA -0.120 55.876 56.400 -0.673 0.000 1.117 49 E CB 0.467 29.430 29.700 -1.228 0.000 1.124 49 E HN 0.253 nan 8.360 nan 0.000 0.458 50 Q N 0.400 120.107 119.800 -0.155 0.000 2.234 50 Q HA -0.102 4.235 4.340 -0.005 0.000 0.206 50 Q C 0.610 176.500 176.000 -0.183 0.000 0.980 50 Q CA 1.000 56.670 55.803 -0.222 0.000 0.869 50 Q CB 0.039 28.474 28.738 -0.505 0.000 0.912 50 Q HN 0.457 nan 8.270 nan 0.000 0.436 51 S N -0.610 115.016 115.700 -0.124 0.000 2.546 51 S HA 0.504 4.970 4.470 -0.005 0.000 0.274 51 S C -2.923 171.644 174.600 -0.055 0.000 1.121 51 S CA -1.756 56.387 58.200 -0.094 0.000 0.887 51 S CB 2.758 65.886 63.200 -0.120 0.000 1.094 51 S HN -0.171 nan 8.310 nan 0.000 0.474 52 P HA 0.110 nan 4.420 nan 0.000 0.259 52 P C 0.859 178.236 177.300 0.128 0.000 1.163 52 P CA 1.742 64.841 63.100 -0.001 0.000 0.760 52 P CB 0.149 31.855 31.700 0.011 0.000 0.762 53 A N 2.307 125.134 122.820 0.011 0.000 3.153 53 A HA -0.239 4.078 4.320 -0.005 0.000 0.265 53 A C -0.138 177.426 177.584 -0.034 0.000 1.212 53 A CA 1.239 53.306 52.037 0.050 0.000 1.018 53 A CB -2.954 16.079 19.000 0.054 0.000 1.130 53 A HN 0.762 nan 8.150 nan 0.000 0.873 54 H N -2.106 116.896 119.070 -0.114 0.000 2.505 54 H HA 0.570 5.123 4.556 -0.005 0.000 0.338 54 H C -0.656 174.645 175.328 -0.045 0.000 1.057 54 H CA -0.220 55.882 56.048 0.090 0.000 1.202 54 H CB 0.607 30.475 29.762 0.178 0.000 1.466 54 H HN 0.448 nan 8.280 nan 0.000 0.499 55 W N 2.050 123.595 121.300 0.407 0.000 2.475 55 W HA 0.613 5.270 4.660 -0.005 0.000 0.317 55 W C -0.312 176.613 176.519 0.676 0.000 1.046 55 W CA -0.501 57.129 57.345 0.476 0.000 1.215 55 W CB 1.524 31.210 29.460 0.378 0.000 1.335 55 W HN 0.387 nan 8.180 nan 0.000 0.471 56 S N 1.533 117.714 115.700 0.803 0.000 2.537 56 S HA 0.942 5.408 4.470 -0.005 0.000 0.301 56 S C 0.006 174.860 174.600 0.423 0.000 1.092 56 S CA -0.644 57.953 58.200 0.661 0.000 1.048 56 S CB 1.814 65.343 63.200 0.547 0.000 1.053 56 S HN 0.745 nan 8.310 nan 0.000 0.501 57 G N 0.228 108.975 108.800 -0.089 0.000 2.349 57 G HA2 0.451 4.408 3.960 -0.005 0.000 0.294 57 G HA3 0.451 4.408 3.960 -0.005 0.000 0.294 57 G C -1.938 172.601 174.900 -0.602 0.000 1.380 57 G CA -0.564 44.092 45.100 -0.740 0.000 0.811 57 G HN 0.627 nan 8.290 nan 0.000 0.519 58 V N 0.711 120.333 119.914 -0.487 0.000 2.407 58 V HA 0.666 4.783 4.120 -0.005 0.000 0.278 58 V C -0.017 175.971 176.094 -0.177 0.000 1.037 58 V CA -0.519 61.677 62.300 -0.174 0.000 0.900 58 V CB 1.167 32.971 31.823 -0.032 0.000 0.983 58 V HN 0.679 nan 8.190 nan 0.000 0.459 59 L N 5.000 126.240 121.223 0.029 0.000 2.404 59 L HA 0.720 5.057 4.340 -0.005 0.000 0.272 59 L C 0.483 177.389 176.870 0.061 0.000 0.980 59 L CA -0.370 54.405 54.840 -0.109 0.000 0.836 59 L CB 1.367 43.263 42.059 -0.271 0.000 1.238 59 L HN 0.943 nan 8.230 nan 0.000 0.408 60 A N 3.541 126.359 122.820 -0.003 0.000 2.800 60 A HA -0.189 4.127 4.320 -0.005 0.000 0.292 60 A C 0.617 178.266 177.584 0.109 0.000 1.474 60 A CA 0.944 53.023 52.037 0.071 0.000 0.744 60 A CB -1.843 17.221 19.000 0.107 0.000 1.044 60 A HN 1.038 nan 8.150 nan 0.000 0.489 61 D N -2.043 118.409 120.400 0.087 0.000 3.012 61 D HA -0.194 4.443 4.640 -0.005 0.000 0.222 61 D C 0.207 176.548 176.300 0.069 0.000 1.167 61 D CA 2.064 56.110 54.000 0.077 0.000 0.854 61 D CB -0.991 39.850 40.800 0.069 0.000 1.107 61 D HN 0.998 nan 8.370 nan 0.000 0.421 62 Q N -0.670 119.197 119.800 0.111 0.000 2.423 62 Q HA 0.574 4.911 4.340 -0.005 0.000 0.278 62 Q C -0.464 175.579 176.000 0.072 0.000 1.097 62 Q CA -0.883 54.951 55.803 0.050 0.000 0.809 62 Q CB 2.977 31.731 28.738 0.027 0.000 1.391 62 Q HN -0.075 nan 8.270 nan 0.000 0.428 63 V N 1.292 121.150 119.914 -0.093 0.000 2.509 63 V HA 0.389 4.505 4.120 -0.005 0.000 0.284 63 V C -0.948 175.147 176.094 0.001 0.000 1.047 63 V CA -0.170 62.048 62.300 -0.136 0.000 0.952 63 V CB 0.348 31.882 31.823 -0.481 0.000 0.988 63 V HN 0.628 nan 8.190 nan 0.000 0.469 64 W N 1.370 122.718 121.300 0.081 0.000 3.029 64 W HA 0.698 5.355 4.660 -0.006 0.000 0.339 64 W C -0.304 176.461 176.519 0.410 0.000 1.198 64 W CA -0.522 56.976 57.345 0.254 0.000 1.148 64 W CB 1.978 31.624 29.460 0.309 0.000 1.451 64 W HN 0.355 nan 8.180 nan 0.000 0.564 65 T N 2.717 117.677 114.554 0.676 0.000 2.881 65 T HA 0.756 5.103 4.350 -0.005 0.000 0.290 65 T C -0.999 174.145 174.700 0.740 0.000 1.000 65 T CA -0.666 61.854 62.100 0.700 0.000 0.978 65 T CB 0.815 70.067 68.868 0.641 0.000 0.997 65 T HN 0.178 nan 8.240 nan 0.000 0.443 66 L N 1.836 123.514 121.223 0.759 0.000 2.401 66 L HA 0.886 5.223 4.340 -0.005 0.000 0.266 66 L C -0.054 177.094 176.870 0.463 0.000 0.991 66 L CA -0.778 54.430 54.840 0.613 0.000 0.818 66 L CB 2.490 44.768 42.059 0.365 0.000 1.321 66 L HN 0.601 nan 8.230 nan 0.000 0.413 67 T N 1.036 115.751 114.554 0.269 0.000 2.853 67 T HA 0.544 4.891 4.350 -0.005 0.000 0.311 67 T C -1.991 172.720 174.700 0.017 0.000 1.307 67 T CA -0.535 61.550 62.100 -0.025 0.000 1.019 67 T CB 1.980 70.474 68.868 -0.623 0.000 1.264 67 T HN 0.744 nan 8.240 nan 0.000 0.497 68 Q N 0.954 120.745 119.800 -0.014 0.000 2.389 68 Q HA 0.746 5.083 4.340 -0.005 0.000 0.277 68 Q C -0.721 175.287 176.000 0.013 0.000 1.082 68 Q CA -1.019 54.778 55.803 -0.009 0.000 0.810 68 Q CB 1.932 30.616 28.738 -0.090 0.000 1.374 68 Q HN 0.694 nan 8.270 nan 0.000 0.422 69 T N -1.897 112.676 114.554 0.031 0.000 2.889 69 T HA 0.240 4.587 4.350 -0.005 0.000 0.278 69 T C 0.858 175.541 174.700 -0.028 0.000 0.995 69 T CA -0.309 61.806 62.100 0.027 0.000 0.966 69 T CB 1.212 70.143 68.868 0.105 0.000 1.237 69 T HN 0.738 nan 8.240 nan 0.000 0.591 70 E N 0.365 120.549 120.200 -0.026 0.000 2.130 70 E HA -0.177 4.170 4.350 -0.005 0.000 0.196 70 E C 1.472 178.036 176.600 -0.061 0.000 0.998 70 E CA 1.655 58.029 56.400 -0.043 0.000 0.806 70 E CB -0.090 29.589 29.700 -0.035 0.000 0.738 70 E HN 0.660 nan 8.360 nan 0.000 0.459 71 E N -0.860 119.304 120.200 -0.061 0.000 2.601 71 E HA 0.122 4.468 4.350 -0.005 0.000 0.219 71 E C -0.171 176.358 176.600 -0.118 0.000 0.964 71 E CA -0.011 56.341 56.400 -0.080 0.000 1.050 71 E CB 0.762 30.426 29.700 -0.059 0.000 1.068 71 E HN 0.162 nan 8.360 nan 0.000 0.496 72 Q N 0.602 120.308 119.800 -0.157 0.000 2.387 72 Q HA 0.420 4.757 4.340 -0.005 0.000 0.273 72 Q C -0.768 174.999 176.000 -0.389 0.000 1.089 72 Q CA -0.959 54.661 55.803 -0.304 0.000 0.824 72 Q CB 2.619 31.085 28.738 -0.454 0.000 1.367 72 Q HN 0.010 nan 8.270 nan 0.000 0.443 73 L N 2.950 123.940 121.223 -0.389 0.000 2.295 73 L HA 0.339 4.675 4.340 -0.005 0.000 0.281 73 L C -0.985 175.729 176.870 -0.259 0.000 1.018 73 L CA -0.209 54.455 54.840 -0.293 0.000 0.841 73 L CB 0.385 42.287 42.059 -0.262 0.000 1.218 73 L HN 0.451 nan 8.230 nan 0.000 0.424 74 H N 4.128 123.233 119.070 0.059 0.000 2.580 74 H HA 0.399 4.952 4.556 -0.005 0.000 0.322 74 H C -0.630 175.012 175.328 0.523 0.000 1.082 74 H CA -0.280 55.906 56.048 0.230 0.000 1.383 74 H CB 1.095 30.876 29.762 0.032 0.000 1.450 74 H HN 0.645 nan 8.280 nan 0.000 0.505 75 C N 2.179 121.891 119.300 0.686 0.000 2.634 75 C HA 0.550 5.006 4.460 -0.005 0.000 0.313 75 C C 0.643 175.827 174.990 0.324 0.000 1.198 75 C CA -0.658 58.724 59.018 0.606 0.000 1.605 75 C CB 1.878 29.918 27.740 0.501 0.000 2.196 75 C HN 0.824 nan 8.230 nan 0.000 0.486 76 T N 1.541 116.073 114.554 -0.037 0.000 2.993 76 T HA 0.668 5.015 4.350 -0.005 0.000 0.312 76 T C -1.197 173.047 174.700 -0.761 0.000 1.115 76 T CA -0.207 61.483 62.100 -0.683 0.000 1.027 76 T CB 0.973 68.843 68.868 -1.663 0.000 1.116 76 T HN 0.612 nan 8.240 nan 0.000 0.464 77 V N 4.379 123.679 119.914 -1.023 0.000 2.715 77 V HA 0.643 4.759 4.120 -0.005 0.000 0.310 77 V C -1.408 174.136 176.094 -0.916 0.000 1.054 77 V CA -1.044 60.524 62.300 -1.221 0.000 0.928 77 V CB 1.410 32.407 31.823 -1.377 0.000 1.007 77 V HN 0.871 nan 8.190 nan 0.000 0.437 78 Y N 2.480 122.453 120.300 -0.546 0.000 2.345 78 Y HA 0.677 5.224 4.550 -0.005 0.000 0.331 78 Y C 0.571 176.279 175.900 -0.320 0.000 0.959 78 Y CA -0.731 57.148 58.100 -0.368 0.000 1.204 78 Y CB 1.192 39.454 38.460 -0.330 0.000 1.135 78 Y HN 0.539 nan 8.280 nan 0.000 0.477 84 Q N 2.146 121.919 119.800 -0.044 0.000 2.297 84 Q HA 0.443 4.780 4.340 -0.005 0.000 0.267 84 Q C 0.354 176.315 176.000 -0.065 0.000 1.006 84 Q CA 0.058 55.833 55.803 -0.047 0.000 0.896 84 Q CB 0.709 29.426 28.738 -0.036 0.000 1.186 84 Q HN 0.553 nan 8.270 nan 0.000 0.392 85 A N 3.206 125.982 122.820 -0.073 0.000 2.558 85 A HA 0.154 4.471 4.320 -0.005 0.000 0.262 85 A C 0.578 178.098 177.584 -0.106 0.000 1.049 85 A CA 0.696 52.669 52.037 -0.106 0.000 0.804 85 A CB -0.341 18.599 19.000 -0.099 0.000 0.957 85 A HN 0.777 nan 8.150 nan 0.000 0.520 86 S N 3.215 118.835 115.700 -0.132 0.000 2.874 86 S HA 0.835 5.302 4.470 -0.005 0.000 0.318 86 S C -0.151 174.363 174.600 -0.144 0.000 1.109 86 S CA -1.008 57.127 58.200 -0.109 0.000 0.878 86 S CB 0.882 64.033 63.200 -0.081 0.000 1.307 86 S HN 0.655 nan 8.310 nan 0.000 0.592 87 R N 1.286 121.728 120.500 -0.098 0.000 2.532 87 R HA 0.604 4.941 4.340 -0.005 0.000 0.272 87 R C -2.808 173.439 176.300 -0.089 0.000 1.032 87 R CA -2.304 53.742 56.100 -0.090 0.000 1.089 87 R CB -0.094 30.195 30.300 -0.018 0.000 1.098 87 R HN 0.518 nan 8.270 nan 0.000 0.526 88 P HA 0.036 nan 4.420 nan 0.000 0.268 88 P C -0.208 177.123 177.300 0.051 0.000 1.204 88 P CA 0.019 63.108 63.100 -0.018 0.000 0.768 88 P CB 0.431 32.211 31.700 0.134 0.000 0.842 89 T N 0.969 115.554 114.554 0.052 0.000 2.828 89 T HA 0.218 4.565 4.350 -0.005 0.000 0.290 89 T C -1.847 172.908 174.700 0.091 0.000 1.019 89 T CA -1.663 60.472 62.100 0.057 0.000 1.031 89 T CB 0.136 69.029 68.868 0.042 0.000 1.001 89 T HN 0.144 nan 8.240 nan 0.000 0.531 90 P HA -0.018 nan 4.420 nan 0.000 0.222 90 P C 1.020 178.369 177.300 0.081 0.000 1.147 90 P CA 0.757 63.901 63.100 0.074 0.000 0.790 90 P CB 0.077 31.808 31.700 0.052 0.000 0.780 91 D N -0.410 120.038 120.400 0.080 0.000 2.123 91 D HA -0.115 4.521 4.640 -0.005 0.000 0.200 91 D C 1.749 178.120 176.300 0.119 0.000 0.976 91 D CA 1.085 55.135 54.000 0.082 0.000 0.831 91 D CB -0.146 40.694 40.800 0.067 0.000 0.974 91 D HN 0.328 nan 8.370 nan 0.000 0.469 92 E N 0.629 120.927 120.200 0.163 0.000 2.106 92 E HA -0.068 4.279 4.350 -0.005 0.000 0.192 92 E C 2.382 179.171 176.600 0.315 0.000 0.984 92 E CA 0.301 56.871 56.400 0.283 0.000 0.806 92 E CB 0.009 29.904 29.700 0.325 0.000 0.750 92 E HN 0.235 nan 8.360 nan 0.000 0.458 93 L N 1.105 122.475 121.223 0.246 0.000 2.141 93 L HA -0.157 4.180 4.340 -0.005 0.000 0.209 93 L C 2.386 179.300 176.870 0.074 0.000 1.094 93 L CA 0.705 55.640 54.840 0.158 0.000 0.763 93 L CB -0.223 41.920 42.059 0.141 0.000 0.908 93 L HN 0.080 nan 8.230 nan 0.000 0.437 94 E N 0.288 120.539 120.200 0.084 0.000 2.153 94 E HA -0.180 4.166 4.350 -0.005 0.000 0.194 94 E C 2.234 178.869 176.600 0.058 0.000 0.988 94 E CA 1.241 57.679 56.400 0.064 0.000 0.811 94 E CB -0.038 29.700 29.700 0.063 0.000 0.746 94 E HN 0.451 nan 8.360 nan 0.000 0.466 95 A N 0.510 123.366 122.820 0.061 0.000 1.969 95 A HA -0.113 4.204 4.320 -0.005 0.000 0.218 95 A C 2.542 180.116 177.584 -0.017 0.000 1.169 95 A CA 1.205 53.266 52.037 0.039 0.000 0.635 95 A CB -0.403 18.641 19.000 0.073 0.000 0.810 95 A HN 0.143 nan 8.150 nan 0.000 0.445 96 V N 0.153 120.012 119.914 -0.091 0.000 2.358 96 V HA -0.239 3.878 4.120 -0.005 0.000 0.246 96 V C 2.579 178.771 176.094 0.162 0.000 1.047 96 V CA 2.037 64.298 62.300 -0.066 0.000 1.035 96 V CB -0.825 30.875 31.823 -0.205 0.000 0.658 96 V HN 0.529 nan 8.190 nan 0.000 0.452 97 R N 0.312 120.871 120.500 0.098 0.000 2.105 97 R HA -0.175 4.162 4.340 -0.005 0.000 0.239 97 R C 2.366 178.745 176.300 0.132 0.000 1.135 97 R CA 1.454 57.622 56.100 0.114 0.000 0.967 97 R CB -0.360 29.978 30.300 0.062 0.000 0.861 97 R HN 0.502 nan 8.270 nan 0.000 0.442 98 K N -0.399 120.065 120.400 0.107 0.000 2.103 98 K HA -0.156 4.161 4.320 -0.005 0.000 0.204 98 K C 1.961 178.623 176.600 0.103 0.000 1.052 98 K CA 1.057 57.403 56.287 0.098 0.000 0.945 98 K CB -0.225 32.324 32.500 0.082 0.000 0.722 98 K HN 0.112 nan 8.250 nan 0.000 0.443 99 Y N 0.588 120.844 120.300 -0.073 0.000 2.165 99 Y HA -0.188 4.358 4.550 -0.006 0.000 0.286 99 Y C 1.285 176.984 175.900 -0.336 0.000 1.155 99 Y CA 1.462 59.422 58.100 -0.234 0.000 1.164 99 Y CB -0.174 38.060 38.460 -0.378 0.000 0.978 99 Y HN -0.073 nan 8.280 nan 0.000 0.513 100 F N 0.816 120.717 119.950 -0.082 0.000 2.692 100 F HA 0.134 4.657 4.527 -0.006 0.000 0.303 100 F C 0.652 176.411 175.800 -0.068 0.000 1.114 100 F CA 0.113 58.006 58.000 -0.178 0.000 1.361 100 F CB -0.626 38.287 39.000 -0.144 0.000 1.063 100 F HN -0.031 nan 8.300 nan 0.000 0.550 101 Q N 0.678 120.549 119.800 0.119 0.000 2.406 101 Q HA -0.246 4.091 4.340 -0.005 0.000 0.339 101 Q C 1.069 177.178 176.000 0.181 0.000 1.337 101 Q CA 0.126 56.031 55.803 0.170 0.000 0.985 101 Q CB -1.733 27.170 28.738 0.276 0.000 1.216 101 Q HN 0.595 nan 8.270 nan 0.000 0.415 102 L N -0.456 120.847 121.223 0.134 0.000 2.450 102 L HA -0.159 4.178 4.340 -0.005 0.000 0.224 102 L C 1.582 178.477 176.870 0.043 0.000 1.149 102 L CA 0.703 55.590 54.840 0.079 0.000 0.816 102 L CB -0.188 41.895 42.059 0.040 0.000 0.932 102 L HN 0.310 nan 8.230 nan 0.000 0.449 103 D N -0.300 120.129 120.400 0.048 0.000 2.183 103 D HA -0.037 4.600 4.640 -0.005 0.000 0.203 103 D C 0.848 177.138 176.300 -0.017 0.000 0.969 103 D CA 0.526 54.532 54.000 0.011 0.000 0.842 103 D CB 0.133 40.942 40.800 0.015 0.000 0.957 103 D HN 0.008 nan 8.370 nan 0.000 0.484 104 V N 1.718 121.637 119.914 0.008 0.000 2.479 104 V HA 0.036 4.152 4.120 -0.005 0.000 0.281 104 V C 0.554 176.602 176.094 -0.078 0.000 1.031 104 V CA 0.166 62.419 62.300 -0.078 0.000 1.038 104 V CB 0.991 32.763 31.823 -0.086 0.000 0.981 104 V HN -0.006 nan 8.190 nan 0.000 0.478 105 T N 7.053 121.516 114.554 -0.153 0.000 2.738 105 T HA 0.150 4.497 4.350 -0.005 0.000 0.294 105 T C 0.983 175.585 174.700 -0.163 0.000 0.914 105 T CA -0.280 61.735 62.100 -0.141 0.000 1.052 105 T CB 0.848 69.620 68.868 -0.159 0.000 0.897 105 T HN 0.493 nan 8.240 nan 0.000 0.522 106 L N 4.099 125.264 121.223 -0.097 0.000 2.083 106 L HA -0.017 4.319 4.340 -0.005 0.000 0.209 106 L C 2.476 179.253 176.870 -0.154 0.000 1.083 106 L CA 1.740 56.533 54.840 -0.077 0.000 0.752 106 L CB -0.880 41.136 42.059 -0.072 0.000 0.899 106 L HN 0.754 nan 8.230 nan 0.000 0.433 107 A N -1.578 121.138 122.820 -0.173 0.000 1.972 107 A HA -0.206 4.110 4.320 -0.005 0.000 0.219 107 A C 2.137 179.673 177.584 -0.080 0.000 1.169 107 A CA 1.417 53.377 52.037 -0.128 0.000 0.635 107 A CB -0.374 18.556 19.000 -0.117 0.000 0.810 107 A HN 0.547 nan 8.150 nan 0.000 0.446 108 Q N -0.277 119.424 119.800 -0.164 0.000 2.083 108 Q HA -0.024 4.313 4.340 -0.005 0.000 0.198 108 Q C 2.204 178.036 176.000 -0.280 0.000 0.969 108 Q CA 1.125 56.806 55.803 -0.202 0.000 0.838 108 Q CB -0.418 28.162 28.738 -0.264 0.000 0.900 108 Q HN 0.729 nan 8.270 nan 0.000 0.436 109 L N -0.736 120.201 121.223 -0.476 0.000 2.027 109 L HA -0.191 4.146 4.340 -0.005 0.000 0.206 109 L C 2.385 178.656 176.870 -0.998 0.000 1.074 109 L CA 1.175 55.410 54.840 -1.008 0.000 0.745 109 L CB -0.704 40.567 42.059 -1.313 0.000 0.898 109 L HN 0.128 nan 8.230 nan 0.000 0.433 110 Y N -0.176 119.802 120.300 -0.537 0.000 2.165 110 Y HA -0.325 4.221 4.550 -0.005 0.000 0.286 110 Y C 2.843 178.741 175.900 -0.003 0.000 1.155 110 Y CA 1.869 59.956 58.100 -0.022 0.000 1.164 110 Y CB -0.822 37.739 38.460 0.168 0.000 0.978 110 Y HN 0.260 nan 8.280 nan 0.000 0.513 111 H N -1.426 117.671 119.070 0.046 0.000 2.265 111 H HA -0.247 4.307 4.556 -0.004 0.000 0.295 111 H C 2.358 177.681 175.328 -0.008 0.000 1.084 111 H CA 2.496 58.560 56.048 0.026 0.000 1.261 111 H CB -0.467 29.283 29.762 -0.021 0.000 1.360 111 H HN 0.386 nan 8.280 nan 0.000 0.487 112 H N -0.372 118.627 119.070 -0.119 0.000 2.267 112 H HA -0.202 4.352 4.556 -0.004 0.000 0.297 112 H C 1.914 177.163 175.328 -0.132 0.000 1.080 112 H CA 2.393 58.339 56.048 -0.170 0.000 1.278 112 H CB -0.657 28.939 29.762 -0.276 0.000 1.365 112 H HN 0.462 nan 8.280 nan 0.000 0.489 113 W N 0.604 121.667 121.300 -0.395 0.000 2.318 113 W HA -0.075 4.583 4.660 -0.003 0.000 0.313 113 W C 2.853 179.136 176.519 -0.393 0.000 1.221 113 W CA 1.327 58.285 57.345 -0.646 0.000 1.266 113 W CB -1.413 27.197 29.460 -1.415 0.000 1.150 113 W HN 0.466 nan 8.180 nan 0.000 0.496 114 G N -0.158 108.662 108.800 0.035 0.000 2.422 114 G HA2 -0.232 3.724 3.960 -0.005 0.000 0.218 114 G HA3 -0.232 3.724 3.960 -0.005 0.000 0.218 114 G C 1.741 176.648 174.900 0.012 0.000 1.146 114 G CA 1.438 46.629 45.100 0.151 0.000 0.769 114 G HN 0.246 nan 8.290 nan 0.000 0.547 115 S N 0.010 115.629 115.700 -0.135 0.000 2.368 115 S HA -0.135 4.332 4.470 -0.005 0.000 0.225 115 S C 2.523 177.084 174.600 -0.065 0.000 1.030 115 S CA 1.615 59.730 58.200 -0.142 0.000 0.999 115 S CB -0.267 62.811 63.200 -0.203 0.000 0.844 115 S HN 0.510 nan 8.310 nan 0.000 0.459 116 V N -0.851 119.003 119.914 -0.100 0.000 3.406 116 V HA 0.265 4.382 4.120 -0.005 0.000 0.263 116 V C 0.146 176.279 176.094 0.065 0.000 1.172 116 V CA 0.550 62.824 62.300 -0.044 0.000 1.140 116 V CB -0.222 31.521 31.823 -0.132 0.000 0.784 116 V HN 0.244 nan 8.190 nan 0.000 0.467 117 D N -0.030 120.457 120.400 0.145 0.000 2.336 117 D HA 0.284 4.920 4.640 -0.005 0.000 0.248 117 D C 1.054 177.528 176.300 0.290 0.000 1.326 117 D CA 0.476 54.649 54.000 0.288 0.000 0.973 117 D CB 1.782 42.891 40.800 0.515 0.000 1.255 117 D HN 0.008 nan 8.370 nan 0.000 0.558 118 S N 2.638 118.462 115.700 0.208 0.000 2.380 118 S HA -0.292 4.175 4.470 -0.005 0.000 0.229 118 S C 1.726 176.426 174.600 0.166 0.000 1.043 118 S CA 1.589 59.882 58.200 0.156 0.000 1.038 118 S CB -0.412 62.857 63.200 0.116 0.000 0.872 118 S HN 0.701 nan 8.310 nan 0.000 0.456 119 H N -0.824 118.317 119.070 0.119 0.000 2.389 119 H HA -0.110 4.443 4.556 -0.005 0.000 0.299 119 H C 2.046 177.442 175.328 0.113 0.000 1.081 119 H CA 1.743 57.818 56.048 0.045 0.000 1.345 119 H CB -0.574 29.105 29.762 -0.139 0.000 1.393 119 H HN 0.599 nan 8.280 nan 0.000 0.520 120 F N 1.718 121.710 119.950 0.070 0.000 2.102 120 F HA -0.234 4.290 4.527 -0.005 0.000 0.298 120 F C 2.946 178.685 175.800 -0.102 0.000 1.105 120 F CA 2.014 59.997 58.000 -0.028 0.000 1.239 120 F CB -0.344 38.706 39.000 0.083 0.000 0.991 120 F HN 0.202 nan 8.300 nan 0.000 0.474 121 Q N 0.945 120.888 119.800 0.239 0.000 2.062 121 Q HA -0.331 4.006 4.340 -0.005 0.000 0.209 121 Q C 2.225 178.215 176.000 -0.016 0.000 0.996 121 Q CA 2.594 58.482 55.803 0.141 0.000 0.859 121 Q CB -0.667 28.142 28.738 0.119 0.000 0.920 121 Q HN 0.648 nan 8.270 nan 0.000 0.415 122 E N -1.318 118.838 120.200 -0.073 0.000 2.085 122 E HA -0.187 4.160 4.350 -0.005 0.000 0.194 122 E C 1.769 178.270 176.600 -0.165 0.000 0.994 122 E CA 1.675 58.011 56.400 -0.106 0.000 0.801 122 E CB 0.017 29.650 29.700 -0.111 0.000 0.743 122 E HN 0.334 nan 8.360 nan 0.000 0.453 123 V N 0.850 120.560 119.914 -0.340 0.000 2.407 123 V HA -0.120 3.997 4.120 -0.005 0.000 0.245 123 V C 2.402 178.373 176.094 -0.206 0.000 1.041 123 V CA 1.435 63.547 62.300 -0.312 0.000 1.040 123 V CB -0.501 31.000 31.823 -0.537 0.000 0.671 123 V HN 0.429 nan 8.190 nan 0.000 0.455 124 A N -0.490 122.088 122.820 -0.403 0.000 2.076 124 A HA -0.294 4.023 4.320 -0.005 0.000 0.220 124 A C 2.231 179.884 177.584 0.115 0.000 1.160 124 A CA 1.911 53.813 52.037 -0.226 0.000 0.653 124 A CB -0.544 18.252 19.000 -0.340 0.000 0.801 124 A HN 0.581 nan 8.150 nan 0.000 0.455 125 Q N 0.257 120.090 119.800 0.054 0.000 2.124 125 Q HA -0.209 4.127 4.340 -0.005 0.000 0.202 125 Q C 1.438 177.454 176.000 0.027 0.000 0.977 125 Q CA 1.955 57.795 55.803 0.061 0.000 0.850 125 Q CB -0.084 28.670 28.738 0.026 0.000 0.901 125 Q HN 0.779 nan 8.270 nan 0.000 0.429 126 K N -1.280 119.135 120.400 0.025 0.000 2.356 126 K HA 0.071 4.388 4.320 -0.005 0.000 0.195 126 K C -0.074 176.288 176.600 -0.397 0.000 1.037 126 K CA 0.068 56.264 56.287 -0.151 0.000 1.014 126 K CB 0.559 32.974 32.500 -0.140 0.000 0.815 126 K HN 0.014 nan 8.250 nan 0.000 0.507 127 F N 2.993 122.939 119.950 -0.008 0.000 2.471 127 F HA 0.211 4.735 4.527 -0.006 0.000 0.318 127 F C -0.132 175.746 175.800 0.130 0.000 1.308 127 F CA -1.027 56.984 58.000 0.018 0.000 1.162 127 F CB 0.549 39.527 39.000 -0.036 0.000 1.383 127 F HN -0.094 nan 8.300 nan 0.000 0.552 128 Q N -0.686 119.212 119.800 0.164 0.000 2.249 128 Q HA 0.651 4.987 4.340 -0.005 0.000 0.226 128 Q C 1.093 177.093 176.000 0.000 0.000 0.983 128 Q CA -0.379 55.469 55.803 0.076 0.000 0.930 128 Q CB 1.118 29.797 28.738 -0.098 0.000 1.193 128 Q HN 0.589 nan 8.270 nan 0.000 0.508 129 G N -0.605 108.115 108.800 -0.133 0.000 2.143 129 G HA2 -0.234 3.722 3.960 -0.005 0.000 0.249 129 G HA3 -0.234 3.722 3.960 -0.005 0.000 0.249 129 G C -0.172 174.741 174.900 0.022 0.000 0.981 129 G CA 0.041 45.093 45.100 -0.080 0.000 0.665 129 G HN 0.418 nan 8.290 nan 0.000 0.528 130 V N 2.129 122.144 119.914 0.168 0.000 2.353 130 V HA 0.604 4.721 4.120 -0.005 0.000 0.264 130 V C 0.813 177.031 176.094 0.206 0.000 1.049 130 V CA 0.150 62.548 62.300 0.164 0.000 0.896 130 V CB 0.497 32.438 31.823 0.196 0.000 1.025 130 V HN 0.723 nan 8.190 nan 0.000 0.475 131 R N 4.808 125.342 120.500 0.057 0.000 2.939 131 R HA 0.749 5.085 4.340 -0.005 0.000 0.254 131 R C -1.375 174.698 176.300 -0.378 0.000 1.123 131 R CA -1.058 55.036 56.100 -0.010 0.000 1.020 131 R CB 1.343 31.703 30.300 0.100 0.000 1.206 131 R HN 0.317 nan 8.270 nan 0.000 0.491 132 L N 2.362 123.008 121.223 -0.961 0.000 2.289 132 L HA 0.395 4.731 4.340 -0.005 0.000 0.285 132 L C -0.038 176.417 176.870 -0.692 0.000 1.049 132 L CA -0.595 53.657 54.840 -0.980 0.000 0.804 132 L CB 1.281 42.407 42.059 -1.556 0.000 1.195 132 L HN 0.586 nan 8.230 nan 0.000 0.428 133 L N 3.208 124.071 121.223 -0.600 0.000 2.417 133 L HA 0.308 4.645 4.340 -0.005 0.000 0.268 133 L C 0.538 177.100 176.870 -0.514 0.000 1.158 133 L CA -0.446 53.947 54.840 -0.744 0.000 0.819 133 L CB 0.422 41.888 42.059 -0.988 0.000 1.112 133 L HN 0.511 nan 8.230 nan 0.000 0.458 134 R N 2.419 122.662 120.500 -0.428 0.000 2.287 134 R HA 0.226 4.563 4.340 -0.005 0.000 0.327 134 R C -0.527 175.732 176.300 -0.068 0.000 1.109 134 R CA -0.183 55.819 56.100 -0.163 0.000 1.013 134 R CB 0.385 30.658 30.300 -0.045 0.000 1.126 134 R HN 0.554 nan 8.270 nan 0.000 0.503 135 Q N 1.589 121.364 119.800 -0.041 0.000 2.185 135 Q HA 0.143 4.480 4.340 -0.005 0.000 0.225 135 Q C -0.751 175.288 176.000 0.065 0.000 0.983 135 Q CA -0.794 55.057 55.803 0.081 0.000 0.950 135 Q CB 0.971 29.755 28.738 0.077 0.000 1.176 135 Q HN 0.574 nan 8.270 nan 0.000 0.510 136 D N -0.194 120.244 120.400 0.064 0.000 2.308 136 D HA 0.102 4.739 4.640 -0.005 0.000 0.251 136 D C -1.932 174.362 176.300 -0.010 0.000 1.127 136 D CA -1.742 52.271 54.000 0.022 0.000 0.876 136 D CB 1.224 42.028 40.800 0.007 0.000 1.176 136 D HN 0.085 nan 8.370 nan 0.000 0.446 137 P HA -0.186 nan 4.420 nan 0.000 0.215 137 P C 1.323 178.626 177.300 0.005 0.000 1.157 137 P CA 0.821 63.916 63.100 -0.007 0.000 0.874 137 P CB 0.142 31.836 31.700 -0.010 0.000 0.790 138 I N -0.304 120.286 120.570 0.035 0.000 2.142 138 I HA -0.208 3.959 4.170 -0.005 0.000 0.240 138 I C 2.440 178.518 176.117 -0.065 0.000 1.078 138 I CA 1.674 63.053 61.300 0.132 0.000 1.343 138 I CB -1.615 36.502 38.000 0.195 0.000 1.046 138 I HN 0.126 nan 8.210 nan 0.000 0.405 139 E N 0.306 120.213 120.200 -0.488 0.000 2.058 139 E HA -0.277 4.070 4.350 -0.005 0.000 0.194 139 E C 2.525 178.822 176.600 -0.505 0.000 0.997 139 E CA 1.973 57.595 56.400 -1.296 0.000 0.801 139 E CB -0.183 28.954 29.700 -0.938 0.000 0.746 139 E HN 0.469 nan 8.360 nan 0.000 0.450 140 C N 0.154 119.366 119.300 -0.145 0.000 2.432 140 C HA -0.117 4.340 4.460 -0.005 0.000 0.277 140 C C 2.665 177.770 174.990 0.192 0.000 1.249 140 C CA 0.973 60.062 59.018 0.120 0.000 1.725 140 C CB -1.232 26.598 27.740 0.150 0.000 2.028 140 C HN 0.672 nan 8.230 nan 0.000 0.477 141 L N 0.188 121.436 121.223 0.042 0.000 1.989 141 L HA -0.073 4.264 4.340 -0.005 0.000 0.211 141 L C 2.050 178.833 176.870 -0.146 0.000 1.071 141 L CA 2.393 57.183 54.840 -0.084 0.000 0.749 141 L CB -1.081 40.828 42.059 -0.252 0.000 0.890 141 L HN 0.357 nan 8.230 nan 0.000 0.431 142 F N -0.890 119.126 119.950 0.110 0.000 2.367 142 F HA -0.052 4.471 4.527 -0.006 0.000 0.298 142 F C 2.516 178.394 175.800 0.129 0.000 1.094 142 F CA 1.088 59.192 58.000 0.173 0.000 1.409 142 F CB -0.707 38.481 39.000 0.314 0.000 1.064 142 F HN 0.029 nan 8.300 nan 0.000 0.528 143 S N -0.104 115.711 115.700 0.192 0.000 2.356 143 S HA -0.156 4.311 4.470 -0.005 0.000 0.223 143 S C 1.764 176.199 174.600 -0.275 0.000 1.032 143 S CA 1.269 59.429 58.200 -0.067 0.000 1.005 143 S CB -0.595 62.512 63.200 -0.154 0.000 0.867 143 S HN 0.293 nan 8.310 nan 0.000 0.449 144 F N 1.006 120.991 119.950 0.058 0.000 2.558 144 F HA 0.218 4.742 4.527 -0.006 0.000 0.298 144 F C 1.848 177.656 175.800 0.014 0.000 1.119 144 F CA 0.256 58.281 58.000 0.041 0.000 1.451 144 F CB -0.324 38.705 39.000 0.047 0.000 1.091 144 F HN 0.145 nan 8.300 nan 0.000 0.563 145 I N -1.227 119.423 120.570 0.133 0.000 2.394 145 I HA -0.294 3.872 4.170 -0.005 0.000 0.251 145 I C 1.947 178.147 176.117 0.138 0.000 1.136 145 I CA 0.768 62.135 61.300 0.111 0.000 1.425 145 I CB -0.404 37.636 38.000 0.067 0.000 1.079 145 I HN 0.214 nan 8.210 nan 0.000 0.425 146 C N 0.231 119.564 119.300 0.056 0.000 2.468 146 C HA -0.058 4.399 4.460 -0.005 0.000 0.277 146 C C 3.129 178.073 174.990 -0.076 0.000 1.400 146 C CA 1.059 60.057 59.018 -0.033 0.000 1.770 146 C CB -1.067 26.604 27.740 -0.114 0.000 1.905 146 C HN 0.627 nan 8.230 nan 0.000 0.519 147 S N 1.405 117.080 115.700 -0.041 0.000 2.461 147 S HA -0.054 4.413 4.470 -0.005 0.000 0.228 147 S C 0.990 175.675 174.600 0.142 0.000 1.005 147 S CA 0.784 59.005 58.200 0.035 0.000 0.942 147 S CB -0.654 62.675 63.200 0.216 0.000 0.776 147 S HN 0.683 nan 8.310 nan 0.000 0.514 148 S N 2.142 117.941 115.700 0.165 0.000 2.549 148 S HA 0.175 4.642 4.470 -0.005 0.000 0.286 148 S C 0.349 175.063 174.600 0.189 0.000 1.314 148 S CA -0.012 58.304 58.200 0.194 0.000 1.062 148 S CB -0.280 63.056 63.200 0.227 0.000 0.865 148 S HN 0.595 nan 8.310 nan 0.000 0.498 149 N N 1.400 120.213 118.700 0.188 0.000 2.714 149 N HA -0.256 4.481 4.740 -0.005 0.000 0.252 149 N C -0.711 174.882 175.510 0.137 0.000 1.014 149 N CA 1.432 54.586 53.050 0.174 0.000 0.735 149 N CB -1.784 36.845 38.487 0.236 0.000 0.924 149 N HN 0.929 nan 8.380 nan 0.000 0.540 150 N N -1.063 117.715 118.700 0.129 0.000 2.708 150 N HA 0.350 5.087 4.740 -0.005 0.000 0.257 150 N C -1.497 174.095 175.510 0.137 0.000 1.373 150 N CA -0.783 52.325 53.050 0.097 0.000 0.843 150 N CB 0.767 39.282 38.487 0.047 0.000 1.503 150 N HN 0.400 nan 8.380 nan 0.000 0.504 151 N N 0.447 119.221 118.700 0.123 0.000 2.417 151 N HA 0.345 5.081 4.740 -0.005 0.000 0.300 151 N C 0.749 176.374 175.510 0.192 0.000 1.102 151 N CA -0.703 52.447 53.050 0.166 0.000 0.886 151 N CB 1.497 40.063 38.487 0.131 0.000 1.203 151 N HN 0.510 nan 8.380 nan 0.000 0.496 152 I N 0.278 121.013 120.570 0.276 0.000 2.236 152 I HA -0.367 3.800 4.170 -0.005 0.000 0.249 152 I C 2.334 178.625 176.117 0.289 0.000 1.102 152 I CA 1.801 63.327 61.300 0.377 0.000 1.365 152 I CB -0.564 37.644 38.000 0.347 0.000 1.051 152 I HN 0.832 nan 8.210 nan 0.000 0.420 153 A N 0.588 123.525 122.820 0.196 0.000 1.858 153 A HA -0.214 4.103 4.320 -0.005 0.000 0.216 153 A C 2.494 180.145 177.584 0.112 0.000 1.190 153 A CA 1.459 53.587 52.037 0.151 0.000 0.617 153 A CB -0.566 18.503 19.000 0.115 0.000 0.827 153 A HN 0.256 nan 8.150 nan 0.000 0.443 154 R N -0.479 120.069 120.500 0.080 0.000 2.070 154 R HA -0.100 4.237 4.340 -0.005 0.000 0.233 154 R C 2.126 178.421 176.300 -0.007 0.000 1.137 154 R CA 1.743 57.863 56.100 0.032 0.000 0.945 154 R CB -0.714 29.596 30.300 0.018 0.000 0.845 154 R HN 0.645 nan 8.270 nan 0.000 0.430 155 I N 0.327 120.873 120.570 -0.040 0.000 2.145 155 I HA -0.349 3.818 4.170 -0.005 0.000 0.244 155 I C 2.228 178.221 176.117 -0.207 0.000 1.075 155 I CA 1.857 63.019 61.300 -0.231 0.000 1.332 155 I CB -0.685 37.022 38.000 -0.488 0.000 1.033 155 I HN 0.217 nan 8.210 nan 0.000 0.410 156 T N 0.461 115.039 114.554 0.040 0.000 2.684 156 T HA -0.144 4.203 4.350 -0.005 0.000 0.267 156 T C 1.928 176.673 174.700 0.076 0.000 1.036 156 T CA 1.586 63.790 62.100 0.174 0.000 1.148 156 T CB -0.814 68.223 68.868 0.282 0.000 0.863 156 T HN 0.623 nan 8.240 nan 0.000 0.436 157 G N 0.913 109.740 108.800 0.045 0.000 2.404 157 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.215 157 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.215 157 G C 1.587 176.477 174.900 -0.016 0.000 1.174 157 G CA 0.627 45.738 45.100 0.018 0.000 0.780 157 G HN 0.387 nan 8.290 nan 0.000 0.537 158 M N 0.062 119.638 119.600 -0.040 0.000 2.080 158 M HA -0.093 4.384 4.480 -0.005 0.000 0.260 158 M C 2.658 178.920 176.300 -0.062 0.000 1.068 158 M CA 1.103 56.367 55.300 -0.060 0.000 1.109 158 M CB -0.313 32.234 32.600 -0.087 0.000 1.342 158 M HN 0.105 nan 8.290 nan 0.000 0.405 159 V N 0.084 119.958 119.914 -0.067 0.000 2.490 159 V HA -0.240 3.877 4.120 -0.005 0.000 0.250 159 V C 1.982 178.059 176.094 -0.028 0.000 1.061 159 V CA 1.758 64.040 62.300 -0.030 0.000 1.064 159 V CB -0.741 31.091 31.823 0.015 0.000 0.670 159 V HN 0.482 nan 8.190 nan 0.000 0.461 160 E N -0.110 120.080 120.200 -0.018 0.000 2.028 160 E HA -0.148 4.199 4.350 -0.005 0.000 0.190 160 E C 2.527 179.073 176.600 -0.090 0.000 0.984 160 E CA 0.911 57.290 56.400 -0.035 0.000 0.800 160 E CB -0.147 29.543 29.700 -0.017 0.000 0.758 160 E HN 0.511 nan 8.360 nan 0.000 0.448 161 R N 0.632 121.083 120.500 -0.081 0.000 2.091 161 R HA -0.156 4.181 4.340 -0.005 0.000 0.238 161 R C 2.622 178.836 176.300 -0.144 0.000 1.136 161 R CA 0.999 57.036 56.100 -0.104 0.000 0.959 161 R CB -0.529 29.735 30.300 -0.061 0.000 0.856 161 R HN 0.210 nan 8.270 nan 0.000 0.437 162 L N 0.393 121.545 121.223 -0.117 0.000 2.012 162 L HA -0.243 4.093 4.340 -0.005 0.000 0.210 162 L C 2.211 178.962 176.870 -0.198 0.000 1.073 162 L CA 1.659 56.431 54.840 -0.113 0.000 0.748 162 L CB -0.259 41.716 42.059 -0.140 0.000 0.891 162 L HN 0.234 nan 8.230 nan 0.000 0.431 163 C N -0.491 118.644 119.300 -0.276 0.000 2.440 163 C HA -0.145 4.311 4.460 -0.005 0.000 0.278 163 C C 2.716 177.459 174.990 -0.411 0.000 1.295 163 C CA 1.011 59.839 59.018 -0.317 0.000 1.738 163 C CB -0.872 26.748 27.740 -0.201 0.000 1.987 163 C HN 0.656 nan 8.230 nan 0.000 0.492 164 Q N 0.668 120.170 119.800 -0.497 0.000 2.167 164 Q HA -0.105 4.232 4.340 -0.005 0.000 0.202 164 Q C 2.193 177.722 176.000 -0.786 0.000 0.970 164 Q CA 1.605 56.847 55.803 -0.934 0.000 0.855 164 Q CB -0.110 28.351 28.738 -0.462 0.000 0.911 164 Q HN 0.676 nan 8.270 nan 0.000 0.438 165 A N -0.699 121.772 122.820 -0.582 0.000 1.935 165 A HA 0.019 4.336 4.320 -0.005 0.000 0.214 165 A C 1.011 177.944 177.584 -1.086 0.000 1.178 165 A CA 0.616 52.165 52.037 -0.813 0.000 0.640 165 A CB -0.046 18.368 19.000 -0.976 0.000 0.825 165 A HN 0.429 nan 8.150 nan 0.000 0.447 166 F N -0.978 118.756 119.950 -0.360 0.000 2.746 166 F HA 0.351 4.875 4.527 -0.005 0.000 0.320 166 F C 1.245 176.911 175.800 -0.223 0.000 1.097 166 F CA -0.174 57.660 58.000 -0.277 0.000 1.195 166 F CB 0.412 39.235 39.000 -0.294 0.000 1.056 166 F HN 0.202 nan 8.300 nan 0.000 0.562 167 G N 0.741 109.464 108.800 -0.128 0.000 2.410 167 G HA2 0.544 4.501 3.960 -0.005 0.000 0.330 167 G HA3 0.544 4.501 3.960 -0.005 0.000 0.330 167 G C -2.811 172.150 174.900 0.102 0.000 1.142 167 G CA -1.719 43.358 45.100 -0.037 0.000 0.902 167 G HN -0.246 nan 8.290 nan 0.000 0.491 168 P HA 0.089 nan 4.420 nan 0.000 0.266 168 P C -0.072 177.310 177.300 0.136 0.000 1.195 168 P CA -0.273 62.893 63.100 0.109 0.000 0.768 168 P CB 0.584 32.321 31.700 0.062 0.000 0.838 169 R N 3.194 123.714 120.500 0.034 0.000 2.298 169 R HA 0.164 4.501 4.340 -0.005 0.000 0.310 169 R C 0.043 176.239 176.300 -0.173 0.000 1.068 169 R CA -0.253 55.689 56.100 -0.264 0.000 0.957 169 R CB 0.218 30.409 30.300 -0.181 0.000 1.003 169 R HN 0.344 nan 8.270 nan 0.000 0.454 170 L N 5.153 126.252 121.223 -0.205 0.000 2.370 170 L HA 0.333 4.670 4.340 -0.005 0.000 0.191 170 L C 0.475 177.282 176.870 -0.104 0.000 1.203 170 L CA 1.029 55.807 54.840 -0.103 0.000 0.825 170 L CB -0.395 41.631 42.059 -0.056 0.000 1.048 170 L HN 0.759 nan 8.230 nan 0.000 0.487 171 I N -4.089 116.422 120.570 -0.097 0.000 3.279 171 I HA 0.514 4.681 4.170 -0.005 0.000 0.315 171 I C -0.791 175.289 176.117 -0.062 0.000 1.225 171 I CA -0.759 60.481 61.300 -0.099 0.000 0.947 171 I CB 1.825 39.744 38.000 -0.135 0.000 1.293 171 I HN 0.144 nan 8.210 nan 0.000 0.468 172 Q N 2.065 121.814 119.800 -0.085 0.000 2.321 172 Q HA 0.721 5.058 4.340 -0.005 0.000 0.270 172 Q C -2.131 173.799 176.000 -0.116 0.000 1.032 172 Q CA -0.688 55.078 55.803 -0.063 0.000 0.784 172 Q CB 1.913 30.613 28.738 -0.064 0.000 1.264 172 Q HN 0.822 nan 8.270 nan 0.000 0.448 173 L N 4.663 125.812 121.223 -0.123 0.000 2.333 173 L HA 0.418 4.754 4.340 -0.005 0.000 0.280 173 L C -0.002 176.827 176.870 -0.068 0.000 1.004 173 L CA -0.681 53.995 54.840 -0.274 0.000 0.820 173 L CB 1.495 43.058 42.059 -0.826 0.000 1.247 173 L HN 0.898 nan 8.230 nan 0.000 0.416 174 D N 1.877 122.270 120.400 -0.012 0.000 3.685 174 D HA -0.273 4.364 4.640 -0.005 0.000 0.152 174 D C 0.292 176.612 176.300 0.033 0.000 0.966 174 D CA 2.165 56.202 54.000 0.061 0.000 1.085 174 D CB -0.217 40.684 40.800 0.170 0.000 0.521 174 D HN 0.936 nan 8.370 nan 0.000 0.543 175 D N 0.701 121.129 120.400 0.046 0.000 2.427 175 D HA 0.256 4.892 4.640 -0.005 0.000 0.224 175 D C 0.017 176.312 176.300 -0.008 0.000 1.157 175 D CA -0.078 53.928 54.000 0.010 0.000 0.828 175 D CB -0.005 40.798 40.800 0.005 0.000 0.974 175 D HN 0.121 nan 8.370 nan 0.000 0.498 176 V N 0.593 120.509 119.914 0.002 0.000 2.370 176 V HA 0.360 4.477 4.120 -0.005 0.000 0.283 176 V C 0.194 176.189 176.094 -0.165 0.000 1.023 176 V CA -0.540 61.699 62.300 -0.101 0.000 0.857 176 V CB 1.590 33.360 31.823 -0.088 0.000 0.985 176 V HN 0.044 nan 8.190 nan 0.000 0.443 177 T N 5.361 119.797 114.554 -0.196 0.000 2.753 177 T HA 0.506 4.853 4.350 -0.005 0.000 0.297 177 T C -0.542 173.992 174.700 -0.277 0.000 0.981 177 T CA -0.082 61.914 62.100 -0.173 0.000 0.956 177 T CB 0.089 68.890 68.868 -0.111 0.000 0.936 177 T HN 0.398 nan 8.240 nan 0.000 0.463 178 Y N 2.947 123.134 120.300 -0.188 0.000 2.309 178 Y HA 0.299 4.846 4.550 -0.005 0.000 0.327 178 Y C 1.298 177.023 175.900 -0.291 0.000 1.172 178 Y CA -0.239 57.770 58.100 -0.152 0.000 1.280 178 Y CB 0.643 39.018 38.460 -0.143 0.000 1.234 178 Y HN 0.548 nan 8.280 nan 0.000 0.512 179 H N 0.522 119.625 119.070 0.054 0.000 2.747 179 H HA 0.407 4.960 4.556 -0.005 0.000 0.371 179 H C 0.079 175.429 175.328 0.036 0.000 1.161 179 H CA -0.792 55.262 56.048 0.011 0.000 1.167 179 H CB 1.976 31.704 29.762 -0.056 0.000 1.732 179 H HN 0.881 nan 8.280 nan 0.000 0.544 180 G N 0.748 109.637 108.800 0.148 0.000 2.562 180 G HA2 0.230 4.187 3.960 -0.005 0.000 0.275 180 G HA3 0.230 4.187 3.960 -0.005 0.000 0.275 180 G C -0.669 174.313 174.900 0.136 0.000 1.196 180 G CA -0.401 44.781 45.100 0.136 0.000 0.908 180 G HN 0.402 nan 8.290 nan 0.000 0.524 181 F N 1.140 121.128 119.950 0.062 0.000 2.484 181 F HA 0.378 4.902 4.527 -0.005 0.000 0.360 181 F C -1.478 174.342 175.800 0.032 0.000 1.101 181 F CA -1.488 56.542 58.000 0.050 0.000 1.251 181 F CB 0.901 39.937 39.000 0.060 0.000 1.132 181 F HN 0.176 nan 8.300 nan 0.000 0.570 182 P HA 0.024 nan 4.420 nan 0.000 0.266 182 P C -1.062 176.255 177.300 0.029 0.000 1.193 182 P CA -0.048 62.944 63.100 -0.181 0.000 0.770 182 P CB 0.504 31.985 31.700 -0.365 0.000 0.836 183 S N 1.956 117.665 115.700 0.014 0.000 2.669 183 S HA 0.207 4.674 4.470 -0.005 0.000 0.270 183 S C 1.039 175.625 174.600 -0.023 0.000 1.225 183 S CA -0.537 57.691 58.200 0.047 0.000 0.991 183 S CB 0.291 63.520 63.200 0.049 0.000 0.987 183 S HN 0.194 nan 8.310 nan 0.000 0.552 184 L N 1.205 122.443 121.223 0.025 0.000 2.012 184 L HA -0.059 4.277 4.340 -0.005 0.000 0.210 184 L C 2.705 179.562 176.870 -0.022 0.000 1.073 184 L CA 1.970 56.818 54.840 0.014 0.000 0.748 184 L CB -1.591 40.530 42.059 0.102 0.000 0.891 184 L HN 0.797 nan 8.230 nan 0.000 0.431 185 Q N -0.900 118.902 119.800 0.004 0.000 2.096 185 Q HA -0.134 4.203 4.340 -0.005 0.000 0.204 185 Q C 2.297 178.282 176.000 -0.026 0.000 0.982 185 Q CA 1.911 57.714 55.803 0.000 0.000 0.850 185 Q CB -0.681 28.068 28.738 0.019 0.000 0.901 185 Q HN 0.575 nan 8.270 nan 0.000 0.422 186 A N 0.300 123.100 122.820 -0.032 0.000 1.873 186 A HA -0.127 4.189 4.320 -0.005 0.000 0.215 186 A C 2.026 179.505 177.584 -0.175 0.000 1.186 186 A CA 1.209 53.228 52.037 -0.029 0.000 0.616 186 A CB -0.755 18.260 19.000 0.025 0.000 0.823 186 A HN 0.355 nan 8.150 nan 0.000 0.442 187 L N -0.857 120.196 121.223 -0.283 0.000 2.265 187 L HA -0.153 4.184 4.340 -0.005 0.000 0.215 187 L C 2.687 179.382 176.870 -0.291 0.000 1.117 187 L CA 0.854 55.422 54.840 -0.453 0.000 0.782 187 L CB -0.404 41.297 42.059 -0.598 0.000 0.914 187 L HN 0.457 nan 8.230 nan 0.000 0.441 188 A N 0.073 122.800 122.820 -0.155 0.000 2.251 188 A HA 0.243 4.559 4.320 -0.005 0.000 0.209 188 A C 1.440 178.985 177.584 -0.064 0.000 1.187 188 A CA 0.417 52.409 52.037 -0.075 0.000 0.823 188 A CB -0.667 18.320 19.000 -0.022 0.000 0.846 188 A HN 0.333 nan 8.150 nan 0.000 0.486 189 G N 0.925 109.675 108.800 -0.083 0.000 2.794 189 G HA2 0.347 4.304 3.960 -0.005 0.000 0.249 189 G HA3 0.347 4.304 3.960 -0.005 0.000 0.249 189 G C -2.276 172.616 174.900 -0.014 0.000 1.236 189 G CA -0.585 44.499 45.100 -0.027 0.000 0.880 189 G HN 0.276 nan 8.290 nan 0.000 0.586 190 P HA 0.230 nan 4.420 nan 0.000 0.280 190 P C -0.367 176.964 177.300 0.052 0.000 1.244 190 P CA -0.053 63.064 63.100 0.028 0.000 0.784 190 P CB 1.119 32.837 31.700 0.031 0.000 0.913 191 E N -0.097 120.129 120.200 0.043 0.000 3.070 191 E HA -0.152 4.194 4.350 -0.005 0.000 0.285 191 E C 0.874 177.538 176.600 0.106 0.000 0.972 191 E CA 0.037 56.477 56.400 0.066 0.000 0.915 191 E CB -1.865 27.880 29.700 0.076 0.000 1.466 191 E HN 0.197 nan 8.360 nan 0.000 0.432 192 V N 0.326 120.257 119.914 0.029 0.000 2.358 192 V HA -0.245 3.872 4.120 -0.005 0.000 0.246 192 V C 2.428 178.503 176.094 -0.033 0.000 1.047 192 V CA 2.368 64.621 62.300 -0.079 0.000 1.035 192 V CB -0.290 31.313 31.823 -0.367 0.000 0.658 192 V HN 0.342 nan 8.190 nan 0.000 0.452 193 E N 0.362 120.550 120.200 -0.021 0.000 2.051 193 E HA -0.242 4.105 4.350 -0.005 0.000 0.192 193 E C 2.281 178.907 176.600 0.043 0.000 0.991 193 E CA 1.460 57.859 56.400 -0.001 0.000 0.799 193 E CB -0.184 29.517 29.700 0.002 0.000 0.748 193 E HN 0.541 nan 8.360 nan 0.000 0.449 194 A N 1.336 124.191 122.820 0.059 0.000 1.883 194 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 194 A C 2.179 179.827 177.584 0.106 0.000 1.186 194 A CA 1.911 53.984 52.037 0.060 0.000 0.624 194 A CB -1.005 18.022 19.000 0.044 0.000 0.822 194 A HN 0.443 nan 8.150 nan 0.000 0.444 195 H N 0.206 119.316 119.070 0.067 0.000 2.293 195 H HA -0.038 4.515 4.556 -0.005 0.000 0.300 195 H C 1.961 177.343 175.328 0.090 0.000 1.082 195 H CA 1.934 58.046 56.048 0.107 0.000 1.308 195 H CB -0.496 29.425 29.762 0.265 0.000 1.375 195 H HN 0.402 nan 8.280 nan 0.000 0.495 196 L N 0.123 121.503 121.223 0.262 0.000 2.127 196 L HA -0.205 4.132 4.340 -0.005 0.000 0.211 196 L C 2.946 179.859 176.870 0.072 0.000 1.089 196 L CA 1.233 56.147 54.840 0.124 0.000 0.757 196 L CB -0.314 41.752 42.059 0.012 0.000 0.899 196 L HN 0.223 nan 8.230 nan 0.000 0.434 197 R N 0.056 120.591 120.500 0.058 0.000 2.075 197 R HA -0.113 4.224 4.340 -0.005 0.000 0.232 197 R C 2.210 178.524 176.300 0.024 0.000 1.126 197 R CA 0.991 57.103 56.100 0.020 0.000 0.963 197 R CB -0.137 30.170 30.300 0.011 0.000 0.858 197 R HN 0.285 nan 8.270 nan 0.000 0.435 198 K N 0.616 121.040 120.400 0.040 0.000 2.442 198 K HA -0.061 4.256 4.320 -0.005 0.000 0.198 198 K C 1.592 178.213 176.600 0.035 0.000 1.044 198 K CA 0.737 57.034 56.287 0.017 0.000 0.948 198 K CB 0.091 32.578 32.500 -0.023 0.000 0.762 198 K HN 0.227 nan 8.250 nan 0.000 0.472 199 L N -0.236 121.029 121.223 0.071 0.000 2.592 199 L HA 0.097 4.434 4.340 -0.005 0.000 0.227 199 L C 0.792 177.669 176.870 0.011 0.000 1.127 199 L CA 0.100 54.972 54.840 0.054 0.000 0.884 199 L CB 0.123 42.231 42.059 0.083 0.000 1.065 199 L HN 0.311 nan 8.230 nan 0.000 0.457 200 G N 0.480 109.280 108.800 0.000 0.000 2.225 200 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.264 200 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.264 200 G C 0.604 175.473 174.900 -0.052 0.000 1.060 200 G CA -0.110 44.976 45.100 -0.023 0.000 0.833 200 G HN 0.240 nan 8.290 nan 0.000 0.498 201 L N -0.190 120.995 121.223 -0.063 0.000 2.591 201 L HA 0.274 4.611 4.340 -0.005 0.000 0.228 201 L C 2.052 178.805 176.870 -0.195 0.000 1.133 201 L CA 1.202 55.977 54.840 -0.109 0.000 0.880 201 L CB -1.254 40.754 42.059 -0.085 0.000 1.033 201 L HN 1.165 nan 8.230 nan 0.000 0.450 202 G N 1.118 109.825 108.800 -0.156 0.000 2.569 202 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.259 202 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.259 202 G C 0.490 175.258 174.900 -0.220 0.000 1.263 202 G CA 0.598 45.581 45.100 -0.195 0.000 0.928 202 G HN 0.407 nan 8.290 nan 0.000 0.572 203 Y N 0.096 120.317 120.300 -0.132 0.000 2.483 203 Y HA 0.094 4.640 4.550 -0.005 0.000 0.291 203 Y C 2.728 178.367 175.900 -0.435 0.000 1.143 203 Y CA 1.607 59.564 58.100 -0.238 0.000 1.289 203 Y CB -0.542 37.779 38.460 -0.233 0.000 0.983 203 Y HN 0.456 nan 8.280 nan 0.000 0.556 204 R N 0.888 121.014 120.500 -0.622 0.000 2.241 204 R HA -0.037 4.300 4.340 -0.005 0.000 0.224 204 R C 2.469 178.665 176.300 -0.175 0.000 1.101 204 R CA 0.721 56.568 56.100 -0.421 0.000 0.995 204 R CB -0.399 29.766 30.300 -0.225 0.000 0.870 204 R HN 0.550 nan 8.270 nan 0.000 0.463 205 A N 1.469 124.196 122.820 -0.156 0.000 1.908 205 A HA -0.239 4.078 4.320 -0.005 0.000 0.218 205 A C 2.133 179.700 177.584 -0.028 0.000 1.181 205 A CA 1.530 53.528 52.037 -0.065 0.000 0.627 205 A CB -0.476 18.494 19.000 -0.051 0.000 0.818 205 A HN 0.272 nan 8.150 nan 0.000 0.445 206 R N -1.870 118.594 120.500 -0.059 0.000 2.075 206 R HA -0.162 4.175 4.340 -0.005 0.000 0.232 206 R C 1.948 178.331 176.300 0.139 0.000 1.126 206 R CA 1.716 57.822 56.100 0.010 0.000 0.963 206 R CB -0.436 29.856 30.300 -0.014 0.000 0.858 206 R HN 0.536 nan 8.270 nan 0.000 0.435 207 Y N 0.458 120.817 120.300 0.099 0.000 2.114 207 Y HA -0.219 4.328 4.550 -0.005 0.000 0.282 207 Y C 2.440 178.422 175.900 0.137 0.000 1.165 207 Y CA 0.866 59.028 58.100 0.103 0.000 1.148 207 Y CB -1.056 37.468 38.460 0.106 0.000 0.972 207 Y HN -0.119 nan 8.280 nan 0.000 0.504 208 V N -0.838 119.272 119.914 0.327 0.000 2.255 208 V HA -0.316 3.801 4.120 -0.005 0.000 0.247 208 V C 2.602 178.867 176.094 0.285 0.000 1.051 208 V CA 2.162 64.693 62.300 0.384 0.000 1.018 208 V CB -1.170 30.773 31.823 0.200 0.000 0.641 208 V HN 0.440 nan 8.190 nan 0.000 0.445 209 S N -0.318 115.450 115.700 0.112 0.000 2.343 209 S HA -0.200 4.267 4.470 -0.005 0.000 0.219 209 S C 2.175 176.836 174.600 0.102 0.000 1.033 209 S CA 1.730 59.955 58.200 0.041 0.000 1.014 209 S CB -0.486 62.714 63.200 -0.000 0.000 0.915 209 S HN 0.621 nan 8.310 nan 0.000 0.435 210 A N 0.561 123.458 122.820 0.128 0.000 1.917 210 A HA -0.073 4.244 4.320 -0.005 0.000 0.219 210 A C 2.421 180.081 177.584 0.127 0.000 1.182 210 A CA 2.310 54.417 52.037 0.118 0.000 0.633 210 A CB -1.131 17.951 19.000 0.135 0.000 0.819 210 A HN 0.574 nan 8.150 nan 0.000 0.448 211 S N -0.720 115.090 115.700 0.184 0.000 2.428 211 S HA 0.127 4.594 4.470 -0.005 0.000 0.230 211 S C 2.208 176.970 174.600 0.271 0.000 1.014 211 S CA 0.861 59.159 58.200 0.163 0.000 0.957 211 S CB -0.273 62.963 63.200 0.060 0.000 0.784 211 S HN 0.778 nan 8.310 nan 0.000 0.499 212 A N 1.657 124.705 122.820 0.380 0.000 1.897 212 A HA -0.009 4.308 4.320 -0.005 0.000 0.215 212 A C 2.111 179.784 177.584 0.148 0.000 1.181 212 A CA 1.275 53.504 52.037 0.321 0.000 0.620 212 A CB -0.397 18.656 19.000 0.089 0.000 0.821 212 A HN 0.318 nan 8.150 nan 0.000 0.443 213 R N -0.285 120.272 120.500 0.094 0.000 2.070 213 R HA -0.026 4.311 4.340 -0.005 0.000 0.233 213 R C 2.425 178.741 176.300 0.027 0.000 1.137 213 R CA 1.609 57.736 56.100 0.046 0.000 0.945 213 R CB -0.622 29.697 30.300 0.032 0.000 0.845 213 R HN 0.465 nan 8.270 nan 0.000 0.430 214 A N 0.497 123.332 122.820 0.025 0.000 1.917 214 A HA -0.193 4.124 4.320 -0.005 0.000 0.219 214 A C 2.196 179.729 177.584 -0.085 0.000 1.182 214 A CA 1.646 53.663 52.037 -0.033 0.000 0.633 214 A CB -0.684 18.296 19.000 -0.033 0.000 0.819 214 A HN 0.320 nan 8.150 nan 0.000 0.448 215 I N -1.416 119.147 120.570 -0.012 0.000 2.202 215 I HA -0.200 3.967 4.170 -0.005 0.000 0.242 215 I C 2.352 178.468 176.117 -0.001 0.000 1.091 215 I CA 0.969 62.264 61.300 -0.009 0.000 1.368 215 I CB -0.183 37.937 38.000 0.200 0.000 1.058 215 I HN 0.281 nan 8.210 nan 0.000 0.410 216 L N 0.330 121.576 121.223 0.039 0.000 2.131 216 L HA -0.102 4.234 4.340 -0.005 0.000 0.206 216 L C 2.029 178.898 176.870 -0.003 0.000 1.087 216 L CA 1.863 56.724 54.840 0.034 0.000 0.767 216 L CB -0.441 41.647 42.059 0.047 0.000 0.917 216 L HN 0.176 nan 8.230 nan 0.000 0.441 217 E N -1.622 118.565 120.200 -0.022 0.000 2.476 217 E HA 0.029 4.376 4.350 -0.005 0.000 0.199 217 E C 1.059 177.621 176.600 -0.064 0.000 1.021 217 E CA 0.220 56.601 56.400 -0.033 0.000 0.907 217 E CB 0.456 30.144 29.700 -0.019 0.000 0.974 217 E HN 0.521 nan 8.360 nan 0.000 0.489 218 E N -0.472 119.661 120.200 -0.111 0.000 2.535 218 E HA 0.070 4.417 4.350 -0.005 0.000 0.216 218 E C 1.280 177.726 176.600 -0.256 0.000 0.845 218 E CA 0.065 56.373 56.400 -0.153 0.000 1.306 218 E CB 0.643 30.254 29.700 -0.148 0.000 1.291 218 E HN -0.043 nan 8.360 nan 0.000 0.635 219 Q N -0.277 119.300 119.800 -0.372 0.000 2.281 219 Q HA 0.192 4.529 4.340 -0.005 0.000 0.215 219 Q C 0.905 176.662 176.000 -0.405 0.000 0.867 219 Q CA 0.816 56.215 55.803 -0.673 0.000 0.940 219 Q CB 1.900 29.740 28.738 -1.498 0.000 1.111 219 Q HN 0.354 nan 8.270 nan 0.000 0.513 220 G N 0.345 109.054 108.800 -0.152 0.000 2.141 220 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.164 220 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.164 220 G C 0.571 175.527 174.900 0.094 0.000 1.009 220 G CA 0.113 45.213 45.100 0.000 0.000 0.677 220 G HN 0.665 nan 8.290 nan 0.000 0.508 221 G N -0.811 108.042 108.800 0.089 0.000 2.692 221 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.248 221 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.248 221 G C 1.081 176.120 174.900 0.230 0.000 1.340 221 G CA 0.095 45.281 45.100 0.144 0.000 0.896 221 G HN 1.238 nan 8.290 nan 0.000 0.570 222 L N -0.096 121.236 121.223 0.182 0.000 2.064 222 L HA -0.235 4.102 4.340 -0.005 0.000 0.216 222 L C 3.384 180.348 176.870 0.156 0.000 1.077 222 L CA 3.143 58.085 54.840 0.170 0.000 0.766 222 L CB -0.955 41.178 42.059 0.124 0.000 0.890 222 L HN 1.080 nan 8.230 nan 0.000 0.435 223 A N -0.927 121.982 122.820 0.147 0.000 1.940 223 A HA -0.311 4.006 4.320 -0.005 0.000 0.219 223 A C 1.896 179.571 177.584 0.152 0.000 1.176 223 A CA 1.835 53.946 52.037 0.124 0.000 0.631 223 A CB -1.142 17.926 19.000 0.113 0.000 0.814 223 A HN 0.756 nan 8.150 nan 0.000 0.446 224 W N 0.246 121.563 121.300 0.029 0.000 2.335 224 W HA -0.158 4.500 4.660 -0.004 0.000 0.311 224 W C 1.687 178.219 176.519 0.022 0.000 1.213 224 W CA 1.828 59.187 57.345 0.023 0.000 1.274 224 W CB -0.503 28.971 29.460 0.022 0.000 1.148 224 W HN 0.280 nan 8.180 nan 0.000 0.498 225 L N 1.088 122.264 121.223 -0.079 0.000 1.988 225 L HA -0.181 4.156 4.340 -0.005 0.000 0.207 225 L C 2.571 179.314 176.870 -0.213 0.000 1.071 225 L CA 2.313 56.972 54.840 -0.303 0.000 0.744 225 L CB -1.378 40.658 42.059 -0.039 0.000 0.893 225 L HN 0.108 nan 8.230 nan 0.000 0.433 226 Q N -1.057 118.699 119.800 -0.073 0.000 2.234 226 Q HA -0.263 4.074 4.340 -0.005 0.000 0.206 226 Q C 2.130 178.088 176.000 -0.069 0.000 0.980 226 Q CA 1.456 57.230 55.803 -0.048 0.000 0.869 226 Q CB -0.290 28.451 28.738 0.004 0.000 0.912 226 Q HN 0.557 nan 8.270 nan 0.000 0.436 227 Q N 0.573 120.319 119.800 -0.090 0.000 2.167 227 Q HA -0.148 4.189 4.340 -0.005 0.000 0.202 227 Q C 1.742 177.670 176.000 -0.121 0.000 0.970 227 Q CA 0.862 56.617 55.803 -0.080 0.000 0.855 227 Q CB 0.110 28.817 28.738 -0.053 0.000 0.911 227 Q HN 0.326 nan 8.270 nan 0.000 0.438 228 L N 0.882 121.978 121.223 -0.212 0.000 2.349 228 L HA -0.126 4.211 4.340 -0.005 0.000 0.220 228 L C 2.354 179.159 176.870 -0.109 0.000 1.130 228 L CA 1.375 56.093 54.840 -0.202 0.000 0.791 228 L CB -0.572 41.297 42.059 -0.316 0.000 0.918 228 L HN 0.142 nan 8.230 nan 0.000 0.444 229 R N -0.668 119.781 120.500 -0.085 0.000 2.115 229 R HA -0.155 4.182 4.340 -0.005 0.000 0.230 229 R C 1.804 178.086 176.300 -0.030 0.000 1.111 229 R CA 1.088 57.159 56.100 -0.048 0.000 0.976 229 R CB -0.007 30.273 30.300 -0.034 0.000 0.870 229 R HN 0.314 nan 8.270 nan 0.000 0.445 230 E N -0.096 120.086 120.200 -0.030 0.000 2.385 230 E HA 0.069 4.416 4.350 -0.005 0.000 0.194 230 E C 0.270 176.862 176.600 -0.014 0.000 1.013 230 E CA 0.185 56.575 56.400 -0.016 0.000 0.866 230 E CB 0.379 30.073 29.700 -0.011 0.000 0.832 230 E HN 0.062 nan 8.360 nan 0.000 0.500 231 S N 0.324 116.009 115.700 -0.025 0.000 2.617 231 S HA 0.203 4.670 4.470 -0.005 0.000 0.259 231 S C 0.337 174.940 174.600 0.004 0.000 1.301 231 S CA -0.383 57.806 58.200 -0.017 0.000 0.984 231 S CB 0.795 63.971 63.200 -0.040 0.000 0.954 231 S HN 0.296 nan 8.310 nan 0.000 0.572 232 S N 0.488 116.197 115.700 0.015 0.000 2.601 232 S HA 0.208 4.675 4.470 -0.005 0.000 0.271 232 S C 0.790 175.442 174.600 0.087 0.000 1.305 232 S CA -0.532 57.694 58.200 0.044 0.000 1.022 232 S CB 0.137 63.353 63.200 0.026 0.000 0.940 232 S HN 0.702 nan 8.310 nan 0.000 0.525 233 Y N 2.499 122.785 120.300 -0.023 0.000 2.114 233 Y HA -0.174 4.373 4.550 -0.005 0.000 0.282 233 Y C 1.848 177.755 175.900 0.012 0.000 1.165 233 Y CA 2.464 60.556 58.100 -0.013 0.000 1.148 233 Y CB -1.014 37.431 38.460 -0.025 0.000 0.972 233 Y HN 0.837 nan 8.280 nan 0.000 0.504 234 E N 0.067 120.129 120.200 -0.229 0.000 2.153 234 E HA -0.162 4.184 4.350 -0.005 0.000 0.194 234 E C 2.107 178.626 176.600 -0.135 0.000 0.988 234 E CA 1.394 57.599 56.400 -0.325 0.000 0.811 234 E CB -0.213 29.360 29.700 -0.210 0.000 0.746 234 E HN 0.518 nan 8.360 nan 0.000 0.466 235 E N 0.483 120.650 120.200 -0.056 0.000 2.015 235 E HA -0.072 4.274 4.350 -0.005 0.000 0.191 235 E C 1.947 178.539 176.600 -0.014 0.000 0.991 235 E CA 1.326 57.714 56.400 -0.020 0.000 0.802 235 E CB -0.419 29.277 29.700 -0.008 0.000 0.759 235 E HN 0.211 nan 8.360 nan 0.000 0.447 236 A N 0.778 123.591 122.820 -0.011 0.000 1.873 236 A HA -0.287 4.030 4.320 -0.005 0.000 0.218 236 A C 2.318 179.893 177.584 -0.014 0.000 1.193 236 A CA 2.084 54.101 52.037 -0.033 0.000 0.629 236 A CB -1.168 17.835 19.000 0.006 0.000 0.826 236 A HN 0.534 nan 8.150 nan 0.000 0.447 237 H N 0.155 119.185 119.070 -0.066 0.000 2.352 237 H HA -0.159 4.394 4.556 -0.006 0.000 0.299 237 H C 2.099 177.388 175.328 -0.064 0.000 1.097 237 H CA 2.242 58.247 56.048 -0.071 0.000 1.311 237 H CB -0.041 29.611 29.762 -0.183 0.000 1.377 237 H HN 0.463 nan 8.280 nan 0.000 0.504 238 K N 1.026 121.478 120.400 0.088 0.000 2.026 238 K HA -0.058 4.259 4.320 -0.005 0.000 0.208 238 K C 2.330 178.962 176.600 0.054 0.000 1.048 238 K CA 1.736 58.065 56.287 0.070 0.000 0.929 238 K CB -0.775 31.748 32.500 0.038 0.000 0.713 238 K HN 0.229 nan 8.250 nan 0.000 0.439 239 A N 0.984 123.838 122.820 0.057 0.000 1.865 239 A HA -0.106 4.211 4.320 -0.005 0.000 0.217 239 A C 2.319 180.011 177.584 0.181 0.000 1.191 239 A CA 1.852 53.986 52.037 0.160 0.000 0.623 239 A CB -0.882 18.174 19.000 0.094 0.000 0.826 239 A HN 0.349 nan 8.150 nan 0.000 0.444 240 L N -0.974 120.252 121.223 0.005 0.000 2.127 240 L HA -0.255 4.082 4.340 -0.005 0.000 0.211 240 L C 2.644 179.494 176.870 -0.034 0.000 1.089 240 L CA 1.071 55.897 54.840 -0.025 0.000 0.757 240 L CB -0.732 41.226 42.059 -0.168 0.000 0.899 240 L HN 0.507 nan 8.230 nan 0.000 0.434 241 C N -0.040 119.214 119.300 -0.076 0.000 2.409 241 C HA -0.159 4.298 4.460 -0.005 0.000 0.284 241 C C 2.733 177.715 174.990 -0.015 0.000 1.354 241 C CA 0.541 59.521 59.018 -0.063 0.000 1.787 241 C CB -0.798 26.926 27.740 -0.026 0.000 1.900 241 C HN 0.420 nan 8.230 nan 0.000 0.520 242 I N 0.318 120.909 120.570 0.035 0.000 2.163 242 I HA -0.157 4.010 4.170 -0.005 0.000 0.243 242 I C 1.015 177.134 176.117 0.004 0.000 1.085 242 I CA 0.983 62.302 61.300 0.032 0.000 1.347 242 I CB -0.300 37.742 38.000 0.071 0.000 1.044 242 I HN 0.228 nan 8.210 nan 0.000 0.408 243 L N 1.851 123.089 121.223 0.026 0.000 2.485 243 L HA 0.078 4.415 4.340 -0.005 0.000 0.275 243 L C -2.160 174.670 176.870 -0.066 0.000 1.207 243 L CA -1.634 53.202 54.840 -0.006 0.000 0.855 243 L CB -0.639 41.431 42.059 0.017 0.000 1.114 243 L HN -0.153 nan 8.230 nan 0.000 0.485 244 P HA 0.065 nan 4.420 nan 0.000 0.267 244 P C 0.714 177.823 177.300 -0.318 0.000 1.205 244 P CA 0.578 63.613 63.100 -0.109 0.000 0.765 244 P CB 0.900 32.626 31.700 0.044 0.000 0.828 245 G N 1.736 110.076 108.800 -0.765 0.000 2.184 245 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.264 245 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.264 245 G C 0.011 174.639 174.900 -0.453 0.000 0.975 245 G CA -0.116 44.247 45.100 -1.228 0.000 0.642 245 G HN 0.509 nan 8.290 nan 0.000 0.536 246 V N 1.618 121.363 119.914 -0.282 0.000 2.257 246 V HA 0.678 4.795 4.120 -0.005 0.000 0.269 246 V C 1.183 177.200 176.094 -0.128 0.000 1.040 246 V CA -0.011 62.190 62.300 -0.165 0.000 0.813 246 V CB 0.624 32.363 31.823 -0.140 0.000 1.065 246 V HN 0.629 nan 8.190 nan 0.000 0.457 247 G N 2.816 111.563 108.800 -0.088 0.000 2.543 247 G HA2 0.306 4.262 3.960 -0.005 0.000 0.267 247 G HA3 0.306 4.262 3.960 -0.005 0.000 0.267 247 G C 1.064 175.956 174.900 -0.012 0.000 1.406 247 G CA 0.395 45.474 45.100 -0.035 0.000 1.048 247 G HN 0.462 nan 8.290 nan 0.000 0.548 248 T N -0.327 114.274 114.554 0.078 0.000 2.720 248 T HA -0.129 4.218 4.350 -0.005 0.000 0.268 248 T C 2.209 177.031 174.700 0.204 0.000 1.037 248 T CA 1.548 63.773 62.100 0.209 0.000 1.144 248 T CB -0.155 68.837 68.868 0.205 0.000 0.864 248 T HN 0.439 nan 8.240 nan 0.000 0.444 249 K N 0.807 121.279 120.400 0.119 0.000 2.001 249 K HA -0.064 4.253 4.320 -0.005 0.000 0.208 249 K C 2.324 178.924 176.600 -0.000 0.000 1.048 249 K CA 1.106 57.443 56.287 0.085 0.000 0.932 249 K CB -0.447 32.111 32.500 0.097 0.000 0.715 249 K HN 0.165 nan 8.250 nan 0.000 0.437 250 V N 1.757 121.665 119.914 -0.010 0.000 2.324 250 V HA -0.291 3.825 4.120 -0.005 0.000 0.250 250 V C 2.553 178.565 176.094 -0.137 0.000 1.060 250 V CA 2.085 64.355 62.300 -0.050 0.000 1.042 250 V CB -0.849 30.973 31.823 -0.003 0.000 0.650 250 V HN 0.490 nan 8.190 nan 0.000 0.450 251 A N -0.419 122.295 122.820 -0.178 0.000 1.883 251 A HA -0.280 4.037 4.320 -0.005 0.000 0.217 251 A C 2.083 179.563 177.584 -0.173 0.000 1.186 251 A CA 2.108 53.949 52.037 -0.327 0.000 0.624 251 A CB -0.648 17.852 19.000 -0.832 0.000 0.822 251 A HN 0.546 nan 8.150 nan 0.000 0.444 252 D N -0.540 119.875 120.400 0.025 0.000 2.117 252 D HA -0.119 4.518 4.640 -0.005 0.000 0.197 252 D C 2.086 178.325 176.300 -0.103 0.000 0.987 252 D CA 1.351 55.440 54.000 0.149 0.000 0.829 252 D CB -0.455 40.456 40.800 0.184 0.000 0.961 252 D HN 0.436 nan 8.370 nan 0.000 0.460 253 C N 0.639 119.779 119.300 -0.266 0.000 2.413 253 C HA -0.128 4.329 4.460 -0.005 0.000 0.276 253 C C 2.869 177.568 174.990 -0.484 0.000 1.236 253 C CA 0.216 58.891 59.018 -0.572 0.000 1.735 253 C CB -1.000 26.079 27.740 -1.102 0.000 2.031 253 C HN 0.350 nan 8.230 nan 0.000 0.474 254 I N 0.020 120.395 120.570 -0.325 0.000 2.179 254 I HA -0.233 3.934 4.170 -0.005 0.000 0.242 254 I C 2.562 178.600 176.117 -0.132 0.000 1.088 254 I CA 1.427 62.619 61.300 -0.180 0.000 1.357 254 I CB -0.636 37.288 38.000 -0.126 0.000 1.051 254 I HN 0.387 nan 8.210 nan 0.000 0.409 255 C N 0.349 119.593 119.300 -0.092 0.000 2.429 255 C HA -0.149 4.308 4.460 -0.005 0.000 0.277 255 C C 2.759 177.683 174.990 -0.110 0.000 1.262 255 C CA 0.515 59.507 59.018 -0.044 0.000 1.733 255 C CB -0.957 26.846 27.740 0.106 0.000 2.010 255 C HN 0.515 nan 8.230 nan 0.000 0.483 256 L N 0.467 121.593 121.223 -0.161 0.000 2.027 256 L HA -0.016 4.321 4.340 -0.005 0.000 0.206 256 L C 2.212 178.975 176.870 -0.180 0.000 1.074 256 L CA 2.087 56.817 54.840 -0.184 0.000 0.745 256 L CB -0.543 41.380 42.059 -0.226 0.000 0.898 256 L HN 0.282 nan 8.230 nan 0.000 0.433 257 M N -1.734 117.742 119.600 -0.206 0.000 2.509 257 M HA 0.187 4.664 4.480 -0.005 0.000 0.250 257 M C 1.481 177.721 176.300 -0.100 0.000 1.132 257 M CA 0.845 56.037 55.300 -0.180 0.000 1.080 257 M CB 0.140 32.638 32.600 -0.169 0.000 1.408 257 M HN 0.393 nan 8.290 nan 0.000 0.484 258 A N -0.593 122.180 122.820 -0.078 0.000 2.377 258 A HA 0.374 4.691 4.320 -0.005 0.000 0.209 258 A C 1.259 178.817 177.584 -0.043 0.000 1.359 258 A CA -0.154 51.857 52.037 -0.042 0.000 1.026 258 A CB 0.359 19.345 19.000 -0.022 0.000 1.224 258 A HN 0.364 nan 8.150 nan 0.000 0.528 259 L N 0.029 121.218 121.223 -0.056 0.000 2.818 259 L HA 0.230 4.567 4.340 -0.005 0.000 0.243 259 L C -0.472 176.377 176.870 -0.036 0.000 1.185 259 L CA -0.140 54.671 54.840 -0.049 0.000 0.988 259 L CB 0.117 42.142 42.059 -0.057 0.000 1.292 259 L HN 0.168 nan 8.230 nan 0.000 0.519 260 D N 0.843 121.227 120.400 -0.028 0.000 2.837 260 D HA -0.148 4.489 4.640 -0.005 0.000 0.230 260 D C 0.061 176.327 176.300 -0.056 0.000 1.152 260 D CA 0.841 54.834 54.000 -0.012 0.000 0.736 260 D CB -0.524 40.275 40.800 -0.002 0.000 1.084 260 D HN 0.270 nan 8.370 nan 0.000 0.429 261 K N 0.515 120.858 120.400 -0.095 0.000 2.319 261 K HA 0.177 4.493 4.320 -0.005 0.000 0.237 261 K C -1.458 174.989 176.600 -0.255 0.000 1.113 261 K CA -1.388 54.781 56.287 -0.196 0.000 1.072 261 K CB 1.236 33.602 32.500 -0.223 0.000 1.734 261 K HN 0.126 nan 8.250 nan 0.000 0.429 262 P HA -0.195 nan 4.420 nan 0.000 0.226 262 P C 0.787 177.956 177.300 -0.219 0.000 1.146 262 P CA 1.145 64.131 63.100 -0.190 0.000 0.773 262 P CB 0.427 31.708 31.700 -0.699 0.000 0.772 263 Q N -0.728 118.874 119.800 -0.330 0.000 2.319 263 Q HA 0.204 4.541 4.340 -0.005 0.000 0.202 263 Q C 0.572 176.353 176.000 -0.365 0.000 0.896 263 Q CA -0.062 55.588 55.803 -0.254 0.000 0.942 263 Q CB -0.277 28.344 28.738 -0.196 0.000 1.083 263 Q HN 0.029 nan 8.270 nan 0.000 0.510 264 A N 1.250 123.717 122.820 -0.588 0.000 2.450 264 A HA 0.447 4.764 4.320 -0.005 0.000 0.255 264 A C -0.388 177.087 177.584 -0.181 0.000 1.096 264 A CA -0.289 51.413 52.037 -0.559 0.000 0.778 264 A CB 0.648 19.334 19.000 -0.524 0.000 1.031 264 A HN 0.151 nan 8.150 nan 0.000 0.494 265 V N 6.154 126.041 119.914 -0.045 0.000 2.325 265 V HA 0.277 4.394 4.120 -0.005 0.000 0.280 265 V C -2.442 173.656 176.094 0.008 0.000 1.016 265 V CA -1.403 60.888 62.300 -0.016 0.000 0.818 265 V CB 1.531 33.388 31.823 0.056 0.000 1.019 265 V HN 0.785 nan 8.190 nan 0.000 0.434 266 P HA 0.149 nan 4.420 nan 0.000 0.270 266 P C -0.396 176.925 177.300 0.036 0.000 1.242 266 P CA 0.071 63.154 63.100 -0.029 0.000 0.768 266 P CB 0.689 32.298 31.700 -0.151 0.000 0.820 267 V N 5.276 125.255 119.914 0.109 0.000 2.353 267 V HA 0.187 4.304 4.120 -0.005 0.000 0.264 267 V C 0.570 176.821 176.094 0.260 0.000 1.049 267 V CA 0.033 62.443 62.300 0.183 0.000 0.896 267 V CB 0.390 32.321 31.823 0.180 0.000 1.025 267 V HN 0.625 nan 8.190 nan 0.000 0.475 268 D N 4.207 124.792 120.400 0.308 0.000 2.712 268 D HA 0.189 4.826 4.640 -0.005 0.000 0.252 268 D C 1.256 177.793 176.300 0.395 0.000 1.123 268 D CA -0.556 53.642 54.000 0.330 0.000 1.109 268 D CB 1.732 42.738 40.800 0.344 0.000 1.313 268 D HN 0.098 nan 8.370 nan 0.000 0.629 269 V N 0.087 120.169 119.914 0.280 0.000 2.407 269 V HA -0.250 3.867 4.120 -0.005 0.000 0.248 269 V C 2.177 178.410 176.094 0.232 0.000 1.055 269 V CA 1.813 64.225 62.300 0.186 0.000 1.049 269 V CB -0.944 30.888 31.823 0.014 0.000 0.662 269 V HN 0.471 nan 8.190 nan 0.000 0.455 270 H N -0.756 118.491 119.070 0.295 0.000 2.290 270 H HA -0.114 4.439 4.556 -0.005 0.000 0.298 270 H C 2.389 177.898 175.328 0.301 0.000 1.087 270 H CA 2.169 58.372 56.048 0.259 0.000 1.291 270 H CB -0.325 29.556 29.762 0.199 0.000 1.369 270 H HN 0.346 nan 8.280 nan 0.000 0.492 271 M N -0.969 118.899 119.600 0.446 0.000 2.279 271 M HA -0.189 4.288 4.480 -0.005 0.000 0.264 271 M C 2.110 178.582 176.300 0.287 0.000 1.062 271 M CA 0.799 56.280 55.300 0.301 0.000 1.099 271 M CB -1.170 31.556 32.600 0.210 0.000 1.394 271 M HN 0.318 nan 8.290 nan 0.000 0.426 272 W N -0.173 121.258 121.300 0.219 0.000 2.409 272 W HA -0.128 4.529 4.660 -0.005 0.000 0.299 272 W C 2.699 179.353 176.519 0.226 0.000 1.203 272 W CA 1.626 59.079 57.345 0.180 0.000 1.298 272 W CB -0.684 28.866 29.460 0.150 0.000 1.127 272 W HN 0.399 nan 8.180 nan 0.000 0.528 273 H N -0.269 119.006 119.070 0.341 0.000 2.293 273 H HA -0.190 4.363 4.556 -0.005 0.000 0.300 273 H C 2.149 177.597 175.328 0.200 0.000 1.082 273 H CA 2.134 58.317 56.048 0.225 0.000 1.308 273 H CB -0.219 29.632 29.762 0.147 0.000 1.375 273 H HN 0.027 nan 8.280 nan 0.000 0.495 274 I N 0.922 121.607 120.570 0.192 0.000 2.118 274 I HA -0.331 3.836 4.170 -0.005 0.000 0.241 274 I C 2.987 179.260 176.117 0.261 0.000 1.070 274 I CA 1.185 62.575 61.300 0.150 0.000 1.327 274 I CB -0.456 37.685 38.000 0.234 0.000 1.034 274 I HN 0.359 nan 8.210 nan 0.000 0.405 275 A N 0.031 123.033 122.820 0.303 0.000 1.883 275 A HA -0.291 4.026 4.320 -0.005 0.000 0.217 275 A C 2.249 179.931 177.584 0.163 0.000 1.186 275 A CA 1.882 54.045 52.037 0.209 0.000 0.624 275 A CB -0.700 18.144 19.000 -0.259 0.000 0.822 275 A HN 0.510 nan 8.150 nan 0.000 0.444 276 Q N -1.457 118.423 119.800 0.133 0.000 2.046 276 Q HA -0.115 4.222 4.340 -0.005 0.000 0.200 276 Q C 2.456 178.481 176.000 0.041 0.000 0.975 276 Q CA 1.447 57.300 55.803 0.084 0.000 0.836 276 Q CB -0.146 28.694 28.738 0.170 0.000 0.896 276 Q HN 0.666 nan 8.270 nan 0.000 0.428 277 R N 0.382 120.883 120.500 0.001 0.000 2.093 277 R HA -0.099 4.238 4.340 -0.005 0.000 0.224 277 R C 0.776 176.997 176.300 -0.132 0.000 1.101 277 R CA 1.351 57.403 56.100 -0.081 0.000 0.979 277 R CB 0.321 30.477 30.300 -0.240 0.000 0.877 277 R HN 0.229 nan 8.270 nan 0.000 0.441 278 D N -1.269 119.023 120.400 -0.179 0.000 2.367 278 D HA -0.019 4.618 4.640 -0.005 0.000 0.207 278 D C 0.248 176.132 176.300 -0.692 0.000 1.034 278 D CA 0.696 54.376 54.000 -0.534 0.000 0.861 278 D CB 0.495 40.767 40.800 -0.879 0.000 0.943 278 D HN 0.314 nan 8.370 nan 0.000 0.515 279 Y N -0.241 120.021 120.300 -0.063 0.000 2.610 279 Y HA 0.139 4.686 4.550 -0.005 0.000 0.254 279 Y C 0.586 176.495 175.900 0.015 0.000 1.110 279 Y CA -0.394 57.721 58.100 0.024 0.000 1.238 279 Y CB 0.508 39.055 38.460 0.146 0.000 1.322 279 Y HN -0.277 nan 8.280 nan 0.000 0.547 280 S N 0.175 115.934 115.700 0.098 0.000 3.581 280 S HA -0.272 4.195 4.470 -0.005 0.000 0.354 280 S C -0.074 174.538 174.600 0.020 0.000 1.059 280 S CA 0.625 58.865 58.200 0.066 0.000 1.060 280 S CB -1.559 61.701 63.200 0.100 0.000 0.908 280 S HN 0.628 nan 8.310 nan 0.000 0.475 281 W N 1.892 123.009 121.300 -0.305 0.000 2.170 281 W HA 0.526 5.183 4.660 -0.005 0.000 0.336 281 W C 0.320 176.447 176.519 -0.653 0.000 1.283 281 W CA 0.421 57.454 57.345 -0.520 0.000 1.224 281 W CB 0.427 29.378 29.460 -0.850 0.000 1.132 281 W HN 0.357 nan 8.180 nan 0.000 0.571 282 H N 4.087 122.395 119.070 -1.271 0.000 2.894 282 H HA 0.329 4.882 4.556 -0.005 0.000 0.367 282 H C -2.304 171.962 175.328 -1.769 0.000 1.144 282 H CA -1.970 53.383 56.048 -1.160 0.000 1.180 282 H CB 1.471 30.904 29.762 -0.548 0.000 1.758 282 H HN 0.126 nan 8.280 nan 0.000 0.541 283 P HA -0.014 nan 4.420 nan 0.000 0.265 283 P C 0.612 177.649 177.300 -0.438 0.000 1.193 283 P CA 0.183 62.807 63.100 -0.794 0.000 0.765 283 P CB 0.990 32.553 31.700 -0.228 0.000 0.823 284 T N -2.684 111.695 114.554 -0.291 0.000 3.056 284 T HA -0.022 4.325 4.350 -0.005 0.000 0.243 284 T C 1.310 175.956 174.700 -0.090 0.000 0.995 284 T CA 0.796 62.787 62.100 -0.181 0.000 1.091 284 T CB -0.923 67.850 68.868 -0.159 0.000 0.990 284 T HN 0.383 nan 8.240 nan 0.000 0.464 285 T N -0.099 114.427 114.554 -0.047 0.000 3.188 285 T HA 0.393 4.740 4.350 -0.005 0.000 0.250 285 T C 0.507 175.206 174.700 -0.001 0.000 1.077 285 T CA -0.236 61.855 62.100 -0.015 0.000 0.967 285 T CB -0.159 68.714 68.868 0.007 0.000 1.006 285 T HN 0.324 nan 8.240 nan 0.000 0.552 286 S N 0.050 115.745 115.700 -0.008 0.000 2.568 286 S HA 0.435 4.901 4.470 -0.005 0.000 0.293 286 S C 0.346 174.945 174.600 -0.001 0.000 1.089 286 S CA -0.739 57.471 58.200 0.016 0.000 0.945 286 S CB 1.900 65.137 63.200 0.062 0.000 1.077 286 S HN 0.291 nan 8.310 nan 0.000 0.485 287 Q N 1.839 121.645 119.800 0.009 0.000 2.302 287 Q HA 0.445 4.782 4.340 -0.005 0.000 0.202 287 Q C 0.712 176.719 176.000 0.011 0.000 0.936 287 Q CA 0.718 56.521 55.803 0.001 0.000 0.886 287 Q CB -0.428 28.311 28.738 0.001 0.000 0.986 287 Q HN 0.628 nan 8.270 nan 0.000 0.487 288 A N 2.168 125.007 122.820 0.032 0.000 2.371 288 A HA 0.332 4.649 4.320 -0.005 0.000 0.257 288 A C 0.726 178.351 177.584 0.067 0.000 1.089 288 A CA -0.472 51.591 52.037 0.042 0.000 0.794 288 A CB 0.370 19.402 19.000 0.053 0.000 1.029 288 A HN 0.238 nan 8.150 nan 0.000 0.488 289 K N 1.911 122.347 120.400 0.061 0.000 2.358 289 K HA 0.184 4.501 4.320 -0.005 0.000 0.197 289 K C 0.573 177.259 176.600 0.143 0.000 1.025 289 K CA 0.789 57.139 56.287 0.104 0.000 1.104 289 K CB 0.083 32.628 32.500 0.075 0.000 0.855 289 K HN 0.625 nan 8.250 nan 0.000 0.531 290 G N 1.748 110.552 108.800 0.007 0.000 2.932 290 G HA2 0.498 4.455 3.960 -0.005 0.000 0.283 290 G HA3 0.498 4.455 3.960 -0.005 0.000 0.283 290 G C -3.022 171.614 174.900 -0.439 0.000 1.336 290 G CA -1.781 43.132 45.100 -0.312 0.000 1.056 290 G HN -0.143 nan 8.290 nan 0.000 0.522 291 P HA 0.211 nan 4.420 nan 0.000 0.263 291 P C -0.285 176.958 177.300 -0.094 0.000 1.195 291 P CA 0.275 63.081 63.100 -0.492 0.000 0.762 291 P CB 1.018 32.328 31.700 -0.650 0.000 0.799 292 S N 3.051 118.810 115.700 0.098 0.000 2.588 292 S HA 0.527 4.994 4.470 -0.005 0.000 0.269 292 S C -2.410 172.268 174.600 0.131 0.000 1.157 292 S CA -1.384 56.867 58.200 0.085 0.000 0.824 292 S CB 1.578 64.828 63.200 0.083 0.000 1.126 292 S HN 0.095 nan 8.310 nan 0.000 0.464 293 P HA -0.138 nan 4.420 nan 0.000 0.218 293 P C 0.958 178.324 177.300 0.109 0.000 1.148 293 P CA 1.512 64.670 63.100 0.098 0.000 0.822 293 P CB 0.006 31.746 31.700 0.067 0.000 0.784 294 Q N -0.009 119.856 119.800 0.108 0.000 1.994 294 Q HA -0.100 4.237 4.340 -0.005 0.000 0.198 294 Q C 2.440 178.537 176.000 0.163 0.000 0.976 294 Q CA 2.453 58.321 55.803 0.108 0.000 0.828 294 Q CB -2.050 26.740 28.738 0.087 0.000 0.894 294 Q HN 0.371 nan 8.270 nan 0.000 0.432 295 T N -1.464 113.234 114.554 0.239 0.000 2.833 295 T HA -0.144 4.203 4.350 -0.005 0.000 0.269 295 T C 1.426 176.367 174.700 0.401 0.000 1.054 295 T CA 1.607 63.940 62.100 0.388 0.000 1.135 295 T CB -0.457 68.761 68.868 0.583 0.000 0.869 295 T HN 0.292 nan 8.240 nan 0.000 0.466 296 N N 0.849 119.763 118.700 0.356 0.000 2.270 296 N HA -0.006 4.731 4.740 -0.005 0.000 0.181 296 N C 1.998 177.585 175.510 0.127 0.000 1.016 296 N CA 0.874 54.100 53.050 0.294 0.000 0.870 296 N CB -0.126 38.538 38.487 0.294 0.000 0.979 296 N HN 0.450 nan 8.380 nan 0.000 0.431 297 K N 1.597 122.063 120.400 0.109 0.000 2.062 297 K HA -0.143 4.174 4.320 -0.005 0.000 0.205 297 K C 1.953 178.572 176.600 0.032 0.000 1.051 297 K CA 1.030 57.343 56.287 0.043 0.000 0.941 297 K CB 0.127 32.644 32.500 0.028 0.000 0.719 297 K HN 0.123 nan 8.250 nan 0.000 0.440 298 E N 0.661 120.912 120.200 0.084 0.000 2.051 298 E HA -0.197 4.150 4.350 -0.005 0.000 0.192 298 E C 2.052 178.657 176.600 0.009 0.000 0.991 298 E CA 0.843 57.309 56.400 0.111 0.000 0.799 298 E CB -0.058 29.782 29.700 0.234 0.000 0.748 298 E HN 0.310 nan 8.360 nan 0.000 0.449 299 L N 0.357 121.460 121.223 -0.200 0.000 2.079 299 L HA -0.135 4.202 4.340 -0.005 0.000 0.210 299 L C 2.375 178.973 176.870 -0.455 0.000 1.081 299 L CA 1.747 56.094 54.840 -0.821 0.000 0.752 299 L CB -0.758 40.616 42.059 -1.142 0.000 0.896 299 L HN 0.352 nan 8.230 nan 0.000 0.433 300 G N -0.429 108.273 108.800 -0.164 0.000 2.418 300 G HA2 -0.296 3.661 3.960 -0.005 0.000 0.217 300 G HA3 -0.296 3.661 3.960 -0.005 0.000 0.217 300 G C 1.316 176.184 174.900 -0.054 0.000 1.158 300 G CA 0.667 45.750 45.100 -0.029 0.000 0.771 300 G HN 0.388 nan 8.290 nan 0.000 0.545 301 N N 0.126 118.788 118.700 -0.063 0.000 2.188 301 N HA -0.084 4.653 4.740 -0.005 0.000 0.184 301 N C 1.810 177.245 175.510 -0.126 0.000 1.018 301 N CA 0.778 53.797 53.050 -0.052 0.000 0.858 301 N CB -0.435 38.047 38.487 -0.008 0.000 0.989 301 N HN 0.354 nan 8.380 nan 0.000 0.426 302 F N 1.176 120.910 119.950 -0.360 0.000 2.095 302 F HA -0.119 4.405 4.527 -0.004 0.000 0.298 302 F C 1.962 177.357 175.800 -0.675 0.000 1.104 302 F CA 1.353 59.034 58.000 -0.531 0.000 1.232 302 F CB -0.685 37.814 39.000 -0.835 0.000 0.987 302 F HN -0.095 nan 8.300 nan 0.000 0.475 303 F N 0.117 119.602 119.950 -0.774 0.000 2.186 303 F HA -0.098 4.426 4.527 -0.005 0.000 0.299 303 F C 2.661 178.026 175.800 -0.724 0.000 1.090 303 F CA 1.079 58.437 58.000 -1.071 0.000 1.307 303 F CB -0.453 38.104 39.000 -0.738 0.000 1.019 303 F HN -0.178 nan 8.300 nan 0.000 0.489 304 R N -0.395 119.978 120.500 -0.212 0.000 2.081 304 R HA -0.164 4.173 4.340 -0.005 0.000 0.235 304 R C 2.515 178.721 176.300 -0.156 0.000 1.131 304 R CA 1.486 57.528 56.100 -0.095 0.000 0.960 304 R CB -0.627 29.657 30.300 -0.028 0.000 0.856 304 R HN 0.130 nan 8.270 nan 0.000 0.436 305 S N 0.483 116.034 115.700 -0.248 0.000 2.419 305 S HA -0.104 4.363 4.470 -0.005 0.000 0.233 305 S C 1.744 176.156 174.600 -0.314 0.000 1.016 305 S CA 0.802 58.868 58.200 -0.223 0.000 0.974 305 S CB -0.037 63.041 63.200 -0.204 0.000 0.786 305 S HN 0.209 nan 8.310 nan 0.000 0.492 306 L N 0.051 120.921 121.223 -0.588 0.000 2.084 306 L HA 0.254 4.591 4.340 -0.005 0.000 0.202 306 L C 1.696 178.328 176.870 -0.398 0.000 1.074 306 L CA 1.578 56.003 54.840 -0.692 0.000 0.757 306 L CB -0.694 40.559 42.059 -1.343 0.000 0.918 306 L HN 0.436 nan 8.230 nan 0.000 0.444 307 W N -0.082 121.117 121.300 -0.168 0.000 2.996 307 W HA 0.564 5.221 4.660 -0.005 0.000 0.270 307 W C 1.235 177.844 176.519 0.150 0.000 1.280 307 W CA 0.678 57.973 57.345 -0.083 0.000 1.549 307 W CB -1.136 28.112 29.460 -0.353 0.000 1.079 307 W HN 0.333 nan 8.180 nan 0.000 0.629 308 G N 0.729 109.683 108.800 0.258 0.000 2.482 308 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.214 308 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.214 308 G C -1.919 173.112 174.900 0.219 0.000 1.271 308 G CA -0.238 45.013 45.100 0.252 0.000 0.944 308 G HN -0.156 nan 8.290 nan 0.000 0.568 309 P HA 0.041 nan 4.420 nan 0.000 0.219 309 P C 0.710 178.027 177.300 0.028 0.000 1.146 309 P CA 1.439 64.607 63.100 0.114 0.000 0.808 309 P CB -0.078 31.712 31.700 0.151 0.000 0.779 310 Y N -1.693 118.683 120.300 0.128 0.000 2.756 310 Y HA 0.461 5.008 4.550 -0.006 0.000 0.300 310 Y C 1.922 177.976 175.900 0.257 0.000 1.113 310 Y CA -0.664 57.528 58.100 0.153 0.000 1.291 310 Y CB -0.920 37.604 38.460 0.107 0.000 1.175 310 Y HN -0.106 nan 8.280 nan 0.000 0.534 311 A N 0.184 123.162 122.820 0.262 0.000 1.948 311 A HA -0.221 4.096 4.320 -0.005 0.000 0.220 311 A C 2.571 180.215 177.584 0.101 0.000 1.177 311 A CA 2.146 54.324 52.037 0.236 0.000 0.636 311 A CB -1.101 18.022 19.000 0.205 0.000 0.815 311 A HN 0.574 nan 8.150 nan 0.000 0.449 312 G N -1.866 106.986 108.800 0.086 0.000 2.422 312 G HA2 -0.217 3.739 3.960 -0.005 0.000 0.218 312 G HA3 -0.217 3.739 3.960 -0.005 0.000 0.218 312 G C 1.287 176.205 174.900 0.030 0.000 1.146 312 G CA 1.024 46.136 45.100 0.020 0.000 0.769 312 G HN 0.628 nan 8.290 nan 0.000 0.547 313 W N 0.949 122.188 121.300 -0.100 0.000 2.409 313 W HA 0.268 4.925 4.660 -0.005 0.000 0.299 313 W C 2.965 179.213 176.519 -0.451 0.000 1.203 313 W CA 0.865 58.184 57.345 -0.044 0.000 1.298 313 W CB -0.722 28.974 29.460 0.394 0.000 1.127 313 W HN 0.258 nan 8.180 nan 0.000 0.528 314 A N -0.026 122.237 122.820 -0.928 0.000 1.902 314 A HA -0.275 4.042 4.320 -0.005 0.000 0.217 314 A C 2.081 178.989 177.584 -1.127 0.000 1.181 314 A CA 1.916 52.787 52.037 -1.945 0.000 0.623 314 A CB -1.036 16.079 19.000 -3.143 0.000 0.818 314 A HN 0.344 nan 8.150 nan 0.000 0.443 315 Q N 0.258 119.572 119.800 -0.809 0.000 2.077 315 Q HA -0.240 4.097 4.340 -0.005 0.000 0.206 315 Q C 2.154 177.979 176.000 -0.292 0.000 0.989 315 Q CA 2.409 57.936 55.803 -0.460 0.000 0.853 315 Q CB -0.578 28.017 28.738 -0.238 0.000 0.907 315 Q HN 0.562 nan 8.270 nan 0.000 0.418 316 A N 0.227 122.891 122.820 -0.260 0.000 1.978 316 A HA -0.123 4.194 4.320 -0.005 0.000 0.220 316 A C 2.360 179.885 177.584 -0.099 0.000 1.170 316 A CA 1.640 53.578 52.037 -0.165 0.000 0.636 316 A CB -0.615 18.262 19.000 -0.205 0.000 0.810 316 A HN 0.292 nan 8.150 nan 0.000 0.448 317 V N 0.087 119.900 119.914 -0.169 0.000 2.270 317 V HA -0.236 3.881 4.120 -0.005 0.000 0.245 317 V C 2.544 178.471 176.094 -0.280 0.000 1.043 317 V CA 1.942 64.141 62.300 -0.169 0.000 1.014 317 V CB -0.731 30.956 31.823 -0.227 0.000 0.645 317 V HN 0.583 nan 8.190 nan 0.000 0.447 318 L N -1.301 119.737 121.223 -0.310 0.000 2.072 318 L HA -0.130 4.207 4.340 -0.005 0.000 0.205 318 L C 2.419 179.176 176.870 -0.188 0.000 1.079 318 L CA 1.706 56.388 54.840 -0.264 0.000 0.752 318 L CB -0.706 41.284 42.059 -0.115 0.000 0.906 318 L HN 0.344 nan 8.230 nan 0.000 0.436 319 F N 0.795 120.597 119.950 -0.247 0.000 2.069 319 F HA -0.314 4.210 4.527 -0.005 0.000 0.298 319 F C 2.936 178.571 175.800 -0.275 0.000 1.113 319 F CA 1.971 59.832 58.000 -0.231 0.000 1.214 319 F CB -0.291 38.583 39.000 -0.211 0.000 0.978 319 F HN -0.020 nan 8.300 nan 0.000 0.474 320 S N 0.006 115.677 115.700 -0.048 0.000 2.359 320 S HA -0.216 4.251 4.470 -0.005 0.000 0.224 320 S C 2.232 176.635 174.600 -0.329 0.000 1.035 320 S CA 1.364 59.490 58.200 -0.123 0.000 1.018 320 S CB -0.873 62.313 63.200 -0.024 0.000 0.876 320 S HN 0.528 nan 8.310 nan 0.000 0.448 321 A N 0.279 122.757 122.820 -0.571 0.000 2.067 321 A HA -0.054 4.263 4.320 -0.005 0.000 0.219 321 A C 1.833 179.040 177.584 -0.628 0.000 1.158 321 A CA 1.827 53.177 52.037 -1.145 0.000 0.661 321 A CB -0.797 17.241 19.000 -1.603 0.000 0.801 321 A HN 0.638 nan 8.150 nan 0.000 0.452 322 D N -0.474 119.666 120.400 -0.433 0.000 2.234 322 D HA -0.007 4.630 4.640 -0.005 0.000 0.205 322 D C 1.756 177.914 176.300 -0.237 0.000 0.962 322 D CA 0.541 54.383 54.000 -0.263 0.000 0.855 322 D CB -0.124 40.564 40.800 -0.187 0.000 0.951 322 D HN 0.428 nan 8.370 nan 0.000 0.500 323 L N -0.311 120.690 121.223 -0.370 0.000 2.093 323 L HA -0.027 4.309 4.340 -0.005 0.000 0.208 323 L C 0.869 177.695 176.870 -0.073 0.000 1.085 323 L CA 0.608 55.298 54.840 -0.250 0.000 0.755 323 L CB -0.152 41.747 42.059 -0.267 0.000 0.904 323 L HN -0.157 nan 8.230 nan 0.000 0.435 324 R N 1.166 121.633 120.500 -0.055 0.000 3.641 324 R HA 0.156 4.493 4.340 -0.005 0.000 0.189 324 R C -0.349 175.981 176.300 0.050 0.000 1.706 324 R CA 0.257 56.391 56.100 0.058 0.000 1.311 324 R CB -0.494 29.927 30.300 0.202 0.000 1.330 324 R HN 0.319 nan 8.270 nan 0.000 0.727 325 Q N 0.000 119.827 119.800 0.045 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 325 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481