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 1mr9_1_Z DATA FIRST_RESID 2 DATA SEQUENCE GPNPXKXYPI EGNKSVQFIK PILXXLENVE VGEYSYYDSK NGETFDKQIL DATA SEQUENCE YHYPILNDKL KIGKFCSIGP GVTIIXNGAN HRXDGSTYPF NLFGNGWEKH DATA SEQUENCE XPKLDQLPIK GDTIIGNDVW IGKDVVIXPG VKIGDGAIVA ANSVVVKDIA DATA SEQUENCE PYXLAGGNPA NEIKQRFDQD TINQLLDIKW WNWPIDIINE NIDKILDNSI DATA SEQUENCE I 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.996 174.900 0.160 0.000 0.946 2 G CA 0.000 45.163 45.100 0.105 0.000 0.502 3 P HA 0.365 nan 4.420 nan 0.000 0.275 3 P C -1.061 176.460 177.300 0.367 0.000 1.270 3 P CA -0.609 62.663 63.100 0.286 0.000 0.791 3 P CB 0.747 32.664 31.700 0.363 0.000 1.089 4 N N 0.972 119.883 118.700 0.352 0.000 2.446 4 N HA 0.252 4.992 4.740 0.000 0.000 0.265 4 N C -2.405 173.198 175.510 0.156 0.000 0.975 4 N CA -1.892 51.293 53.050 0.226 0.000 0.928 4 N CB 1.149 39.732 38.487 0.159 0.000 1.160 4 N HN 0.199 nan 8.380 nan 0.000 0.495 10 P HA 0.195 nan 4.420 nan 0.000 0.258 10 P C -0.205 177.033 177.300 -0.103 0.000 1.403 10 P CA 0.884 63.860 63.100 -0.206 0.000 0.826 10 P CB 0.531 31.841 31.700 -0.649 0.000 1.414 11 I N 0.036 120.580 120.570 -0.044 0.000 2.607 11 I HA 0.240 4.410 4.170 0.000 0.000 0.290 11 I C -0.065 176.055 176.117 0.006 0.000 1.129 11 I CA -1.011 60.276 61.300 -0.023 0.000 1.042 11 I CB 2.765 40.740 38.000 -0.041 0.000 1.242 11 I HN -0.272 nan 8.210 nan 0.000 0.421 12 E N 5.004 125.205 120.200 0.002 0.000 2.105 12 E HA 0.496 4.846 4.350 0.000 0.000 0.285 12 E C 0.615 177.212 176.600 -0.005 0.000 1.055 12 E CA -0.029 56.370 56.400 -0.002 0.000 0.843 12 E CB 1.726 31.426 29.700 0.000 0.000 1.067 12 E HN 0.987 nan 8.360 nan 0.000 0.398 13 G N 4.165 112.960 108.800 -0.007 0.000 3.145 13 G HA2 -0.223 3.737 3.960 0.000 0.000 0.195 13 G HA3 -0.223 3.737 3.960 0.000 0.000 0.195 13 G C 0.011 174.910 174.900 -0.002 0.000 2.278 13 G CA -0.554 44.542 45.100 -0.006 0.000 1.441 13 G HN 0.435 nan 8.290 nan 0.000 0.452 14 N N 1.450 120.154 118.700 0.006 0.000 2.457 14 N HA 0.454 5.194 4.740 0.000 0.000 0.250 14 N C 0.757 176.306 175.510 0.065 0.000 0.982 14 N CA -0.466 52.598 53.050 0.023 0.000 0.941 14 N CB 1.442 39.940 38.487 0.018 0.000 1.120 14 N HN 0.194 nan 8.380 nan 0.000 0.505 15 K N 1.293 121.726 120.400 0.056 0.000 2.487 15 K HA 0.058 4.378 4.320 0.000 0.000 0.192 15 K C 1.060 177.813 176.600 0.254 0.000 1.027 15 K CA 0.133 56.482 56.287 0.103 0.000 1.054 15 K CB 0.231 32.690 32.500 -0.067 0.000 0.824 15 K HN 0.381 nan 8.250 nan 0.000 0.510 16 S N 0.376 116.160 115.700 0.141 0.000 2.348 16 S HA 0.003 4.473 4.470 0.000 0.000 0.219 16 S C 0.769 175.414 174.600 0.075 0.000 1.033 16 S CA 0.113 58.369 58.200 0.093 0.000 0.974 16 S CB 0.239 63.455 63.200 0.026 0.000 0.868 16 S HN -0.026 nan 8.310 nan 0.000 0.459 17 V N 2.924 122.879 119.914 0.069 0.000 2.617 17 V HA 0.099 4.219 4.120 0.000 0.000 0.304 17 V C -0.209 175.876 176.094 -0.015 0.000 1.040 17 V CA 0.731 63.070 62.300 0.065 0.000 1.149 17 V CB 0.340 32.170 31.823 0.011 0.000 0.914 17 V HN 0.464 nan 8.190 nan 0.000 0.487 18 Q N 4.166 123.968 119.800 0.004 0.000 2.304 18 Q HA 0.458 4.798 4.340 0.000 0.000 0.270 18 Q C -1.006 175.027 176.000 0.054 0.000 1.035 18 Q CA -0.439 55.281 55.803 -0.139 0.000 0.781 18 Q CB 2.421 31.115 28.738 -0.073 0.000 1.261 18 Q HN 0.672 nan 8.270 nan 0.000 0.444 19 F N 2.938 122.863 119.950 -0.043 0.000 2.541 19 F HA 0.065 4.592 4.527 0.000 0.000 0.378 19 F C 1.447 177.204 175.800 -0.072 0.000 1.068 19 F CA -0.250 57.735 58.000 -0.025 0.000 1.199 19 F CB 0.630 39.601 39.000 -0.049 0.000 1.091 19 F HN 0.588 nan 8.300 nan 0.000 0.555 20 I N 3.065 123.709 120.570 0.123 0.000 2.546 20 I HA -0.200 3.970 4.170 0.000 0.000 0.255 20 I C 2.214 178.341 176.117 0.017 0.000 1.163 20 I CA 0.954 62.263 61.300 0.016 0.000 1.457 20 I CB -0.223 37.711 38.000 -0.111 0.000 1.092 20 I HN 0.655 nan 8.210 nan 0.000 0.434 21 K N 1.335 121.725 120.400 -0.016 0.000 1.984 21 K HA -0.116 4.204 4.320 0.000 0.000 0.209 21 K C -0.661 175.931 176.600 -0.014 0.000 1.046 21 K CA 1.420 57.682 56.287 -0.042 0.000 0.934 21 K CB -0.944 31.490 32.500 -0.110 0.000 0.717 21 K HN 0.113 nan 8.250 nan 0.000 0.438 22 P HA -0.174 nan 4.420 nan 0.000 0.225 22 P C 0.632 177.941 177.300 0.016 0.000 1.141 22 P CA 1.212 64.324 63.100 0.019 0.000 0.774 22 P CB 0.090 31.823 31.700 0.054 0.000 0.760 23 I N -3.144 117.435 120.570 0.016 0.000 3.971 23 I HA 0.075 4.245 4.170 0.000 0.000 0.303 23 I C 1.280 177.414 176.117 0.028 0.000 1.233 23 I CA 0.210 61.525 61.300 0.025 0.000 1.346 23 I CB 0.245 38.263 38.000 0.031 0.000 1.273 23 I HN -0.148 nan 8.210 nan 0.000 0.448 28 E N 1.940 122.064 120.200 -0.127 0.000 2.392 28 E HA 0.242 4.592 4.350 0.000 0.000 0.259 28 E C 0.992 177.488 176.600 -0.173 0.000 1.108 28 E CA 0.791 57.120 56.400 -0.118 0.000 0.916 28 E CB 0.785 30.428 29.700 -0.095 0.000 0.989 28 E HN 0.724 nan 8.360 nan 0.000 0.432 29 N N 0.500 119.140 118.700 -0.099 0.000 2.693 29 N HA -0.150 4.590 4.740 0.000 0.000 0.250 29 N C -0.717 174.770 175.510 -0.037 0.000 1.033 29 N CA 1.153 54.170 53.050 -0.056 0.000 0.747 29 N CB -1.844 36.630 38.487 -0.021 0.000 0.964 29 N HN 0.309 nan 8.380 nan 0.000 0.540 30 V N -0.511 119.373 119.914 -0.049 0.000 2.444 30 V HA 0.495 4.615 4.120 0.000 0.000 0.294 30 V C -0.060 176.034 176.094 -0.000 0.000 1.022 30 V CA -0.806 61.499 62.300 0.007 0.000 0.850 30 V CB 1.871 33.685 31.823 -0.015 0.000 0.992 30 V HN 0.555 nan 8.190 nan 0.000 0.426 31 E N 3.267 123.473 120.200 0.010 0.000 2.158 31 E HA 0.677 5.027 4.350 0.000 0.000 0.271 31 E C -1.690 174.897 176.600 -0.021 0.000 0.911 31 E CA -0.387 56.007 56.400 -0.011 0.000 0.767 31 E CB 2.252 31.946 29.700 -0.010 0.000 1.120 31 E HN 0.451 nan 8.360 nan 0.000 0.405 32 V N 3.079 122.969 119.914 -0.040 0.000 2.524 32 V HA 0.358 4.478 4.120 0.000 0.000 0.297 32 V C 0.498 176.533 176.094 -0.099 0.000 1.035 32 V CA -0.857 61.408 62.300 -0.059 0.000 0.867 32 V CB 1.739 33.535 31.823 -0.045 0.000 1.004 32 V HN 0.786 nan 8.190 nan 0.000 0.426 33 G N 3.238 111.964 108.800 -0.122 0.000 2.606 33 G HA2 0.457 4.417 3.960 0.000 0.000 0.252 33 G HA3 0.457 4.417 3.960 0.000 0.000 0.252 33 G C -0.305 174.452 174.900 -0.238 0.000 1.206 33 G CA -0.214 44.787 45.100 -0.165 0.000 0.861 33 G HN 0.705 nan 8.290 nan 0.000 0.561 34 E N -1.201 118.806 120.200 -0.321 0.000 2.319 34 E HA 0.414 4.765 4.350 0.000 0.000 0.268 34 E C -0.362 175.867 176.600 -0.617 0.000 1.050 34 E CA -0.270 55.817 56.400 -0.521 0.000 0.878 34 E CB 0.864 30.194 29.700 -0.616 0.000 1.066 34 E HN 0.605 nan 8.360 nan 0.000 0.406 35 Y N -1.266 118.603 120.300 -0.718 0.000 4.545 35 Y HA -0.339 4.211 4.550 0.000 0.000 0.306 35 Y C 0.458 176.185 175.900 -0.287 0.000 1.060 35 Y CA 0.697 58.329 58.100 -0.780 0.000 1.834 35 Y CB -1.368 36.534 38.460 -0.930 0.000 1.008 35 Y HN 0.338 nan 8.280 nan 0.000 0.436 36 S N 1.394 117.032 115.700 -0.102 0.000 2.549 36 S HA 0.334 4.804 4.470 0.000 0.000 0.286 36 S C -0.313 174.432 174.600 0.241 0.000 1.314 36 S CA 0.272 58.522 58.200 0.082 0.000 1.062 36 S CB 0.404 63.563 63.200 -0.067 0.000 0.865 36 S HN 0.398 nan 8.310 nan 0.000 0.498 37 Y N 0.603 120.978 120.300 0.125 0.000 2.857 37 Y HA 0.815 5.365 4.550 0.000 0.000 0.318 37 Y C -1.268 174.674 175.900 0.070 0.000 1.313 37 Y CA -1.673 56.532 58.100 0.175 0.000 1.117 37 Y CB 1.076 39.688 38.460 0.253 0.000 1.344 37 Y HN 0.510 nan 8.280 nan 0.000 0.525 38 Y N 0.865 120.983 120.300 -0.303 0.000 2.390 38 Y HA 0.320 4.870 4.550 0.000 0.000 0.324 38 Y C -2.039 173.802 175.900 -0.098 0.000 1.151 38 Y CA -1.588 56.273 58.100 -0.399 0.000 1.053 38 Y CB 1.684 39.904 38.460 -0.399 0.000 1.277 38 Y HN 0.822 nan 8.280 nan 0.000 0.432 39 D N 4.138 124.149 120.400 -0.649 0.000 2.396 39 D HA 0.183 4.823 4.640 0.000 0.000 0.225 39 D C -0.508 175.372 176.300 -0.699 0.000 1.121 39 D CA 0.294 54.048 54.000 -0.409 0.000 0.853 39 D CB 1.586 42.304 40.800 -0.135 0.000 1.043 39 D HN 0.530 nan 8.370 nan 0.000 0.500 40 S N 2.577 118.000 115.700 -0.463 0.000 2.562 40 S HA -0.012 4.458 4.470 0.000 0.000 0.281 40 S C 1.274 175.781 174.600 -0.156 0.000 1.333 40 S CA -0.198 57.807 58.200 -0.325 0.000 1.052 40 S CB 1.272 64.457 63.200 -0.026 0.000 0.884 40 S HN 0.463 nan 8.310 nan 0.000 0.506 41 K N 3.185 123.554 120.400 -0.052 0.000 2.076 41 K HA 0.135 4.455 4.320 0.000 0.000 0.204 41 K C 0.426 177.038 176.600 0.020 0.000 1.051 41 K CA 1.488 57.777 56.287 0.003 0.000 0.949 41 K CB 0.051 32.586 32.500 0.059 0.000 0.726 41 K HN 0.713 nan 8.250 nan 0.000 0.443 42 N N -2.084 116.640 118.700 0.040 0.000 2.330 42 N HA 0.202 4.942 4.740 0.000 0.000 0.249 42 N C -0.424 175.114 175.510 0.048 0.000 1.413 42 N CA 0.172 53.245 53.050 0.038 0.000 0.817 42 N CB 1.942 40.451 38.487 0.036 0.000 1.362 42 N HN 0.290 nan 8.380 nan 0.000 0.499 43 G N 0.731 109.569 108.800 0.063 0.000 2.278 43 G HA2 -0.276 3.684 3.960 0.000 0.000 0.210 43 G HA3 -0.276 3.684 3.960 0.000 0.000 0.210 43 G C -0.016 174.954 174.900 0.116 0.000 1.000 43 G CA -0.032 45.115 45.100 0.078 0.000 0.635 43 G HN 0.377 nan 8.290 nan 0.000 0.495 44 E N 2.260 122.536 120.200 0.126 0.000 2.404 44 E HA 0.414 4.764 4.350 0.000 0.000 0.261 44 E C 0.451 177.189 176.600 0.230 0.000 1.074 44 E CA 0.746 57.235 56.400 0.148 0.000 0.917 44 E CB 0.480 30.257 29.700 0.128 0.000 0.965 44 E HN 0.642 nan 8.360 nan 0.000 0.433 45 T N -0.151 114.524 114.554 0.200 0.000 2.918 45 T HA 0.234 4.584 4.350 0.000 0.000 0.283 45 T C 0.693 175.504 174.700 0.185 0.000 1.001 45 T CA -0.780 61.461 62.100 0.236 0.000 1.041 45 T CB 0.501 69.471 68.868 0.171 0.000 1.028 45 T HN 0.452 nan 8.240 nan 0.000 0.511 46 F N 1.780 121.714 119.950 -0.027 0.000 2.408 46 F HA -0.063 4.464 4.527 0.000 0.000 0.300 46 F C 2.040 177.700 175.800 -0.233 0.000 1.090 46 F CA 1.345 59.121 58.000 -0.374 0.000 1.427 46 F CB -0.412 38.254 39.000 -0.557 0.000 1.070 46 F HN 0.785 nan 8.300 nan 0.000 0.549 47 D N -0.212 120.102 120.400 -0.144 0.000 2.264 47 D HA -0.186 4.454 4.640 0.000 0.000 0.208 47 D C 1.078 177.235 176.300 -0.238 0.000 0.966 47 D CA 0.778 54.665 54.000 -0.188 0.000 0.864 47 D CB -0.522 40.237 40.800 -0.068 0.000 0.933 47 D HN 0.300 nan 8.370 nan 0.000 0.499 48 K N 0.194 120.473 120.400 -0.202 0.000 2.458 48 K HA 0.072 4.392 4.320 0.000 0.000 0.194 48 K C 1.204 177.648 176.600 -0.259 0.000 1.024 48 K CA 0.145 56.323 56.287 -0.181 0.000 1.108 48 K CB 0.360 32.806 32.500 -0.090 0.000 0.846 48 K HN 0.233 nan 8.250 nan 0.000 0.518 49 Q N 0.172 119.695 119.800 -0.461 0.000 2.281 49 Q HA 0.203 4.543 4.340 0.000 0.000 0.215 49 Q C -0.016 175.668 176.000 -0.527 0.000 0.867 49 Q CA 0.003 55.491 55.803 -0.526 0.000 0.940 49 Q CB 0.485 28.732 28.738 -0.818 0.000 1.111 49 Q HN 0.175 nan 8.270 nan 0.000 0.513 50 I N 2.105 122.375 120.570 -0.500 0.000 2.287 50 I HA 0.138 4.308 4.170 0.000 0.000 0.290 50 I C -0.314 175.659 176.117 -0.240 0.000 1.069 50 I CA 0.092 61.199 61.300 -0.321 0.000 1.237 50 I CB 0.478 38.333 38.000 -0.243 0.000 1.418 50 I HN -0.144 nan 8.210 nan 0.000 0.481 51 L N 6.804 127.897 121.223 -0.216 0.000 2.343 51 L HA 0.405 4.745 4.340 0.000 0.000 0.275 51 L C -0.431 176.298 176.870 -0.236 0.000 1.056 51 L CA -1.090 53.544 54.840 -0.344 0.000 0.804 51 L CB 0.417 42.282 42.059 -0.323 0.000 1.203 51 L HN 0.558 nan 8.230 nan 0.000 0.440 52 Y N 0.308 120.444 120.300 -0.273 0.000 3.178 52 Y HA -0.264 4.286 4.550 0.000 0.000 0.200 52 Y C 0.193 175.604 175.900 -0.815 0.000 1.427 52 Y CA 0.238 57.980 58.100 -0.596 0.000 1.250 52 Y CB -2.327 35.932 38.460 -0.334 0.000 1.421 52 Y HN 0.583 nan 8.280 nan 0.000 0.506 53 H N 0.651 119.306 119.070 -0.693 0.000 2.638 53 H HA 0.494 5.050 4.556 0.000 0.000 0.303 53 H C -1.061 174.097 175.328 -0.284 0.000 1.034 53 H CA -0.977 54.824 56.048 -0.412 0.000 1.225 53 H CB 0.485 30.123 29.762 -0.206 0.000 1.394 53 H HN 0.172 nan 8.280 nan 0.000 0.477 54 Y N 5.760 126.198 120.300 0.230 0.000 2.447 54 Y HA 0.221 4.771 4.550 0.000 0.000 0.325 54 Y C -1.905 174.054 175.900 0.098 0.000 0.976 54 Y CA -3.306 54.860 58.100 0.110 0.000 1.280 54 Y CB 1.065 39.570 38.460 0.075 0.000 1.104 54 Y HN 0.669 nan 8.280 nan 0.000 0.486 55 P HA -0.296 nan 4.420 nan 0.000 0.219 55 P C 1.990 179.351 177.300 0.103 0.000 1.153 55 P CA 1.667 64.830 63.100 0.105 0.000 0.865 55 P CB 0.385 32.111 31.700 0.043 0.000 0.788 56 I N -1.498 119.137 120.570 0.110 0.000 2.381 56 I HA -0.256 3.914 4.170 0.000 0.000 0.255 56 I C 1.524 177.694 176.117 0.088 0.000 1.140 56 I CA 1.540 62.887 61.300 0.079 0.000 1.404 56 I CB -0.092 37.945 38.000 0.061 0.000 1.075 56 I HN -0.072 nan 8.210 nan 0.000 0.433 57 L N -0.229 121.069 121.223 0.125 0.000 2.463 57 L HA 0.098 4.438 4.340 0.000 0.000 0.219 57 L C 1.021 177.935 176.870 0.073 0.000 1.088 57 L CA 0.371 55.271 54.840 0.100 0.000 0.849 57 L CB -0.379 41.753 42.059 0.122 0.000 1.012 57 L HN 0.344 nan 8.230 nan 0.000 0.468 58 N N 0.770 119.521 118.700 0.085 0.000 2.776 58 N HA -0.191 4.549 4.740 0.000 0.000 0.249 58 N C -0.522 175.022 175.510 0.057 0.000 1.111 58 N CA 1.070 54.159 53.050 0.065 0.000 0.711 58 N CB -1.603 36.910 38.487 0.043 0.000 1.065 58 N HN 0.557 nan 8.380 nan 0.000 0.556 59 D N 0.073 120.513 120.400 0.067 0.000 2.185 59 D HA 0.650 5.290 4.640 0.000 0.000 0.247 59 D C 0.039 176.383 176.300 0.073 0.000 1.027 59 D CA -0.393 53.624 54.000 0.028 0.000 0.861 59 D CB 0.938 41.717 40.800 -0.036 0.000 1.202 59 D HN 0.385 nan 8.370 nan 0.000 0.453 60 K N -0.401 120.025 120.400 0.043 0.000 2.139 60 K HA 0.764 5.084 4.320 0.000 0.000 0.243 60 K C -0.897 175.719 176.600 0.027 0.000 0.983 60 K CA -0.621 55.715 56.287 0.083 0.000 0.890 60 K CB 2.156 34.685 32.500 0.049 0.000 1.090 60 K HN 0.457 nan 8.250 nan 0.000 0.445 61 L N 0.301 121.571 121.223 0.079 0.000 2.385 61 L HA 0.656 4.996 4.340 0.000 0.000 0.273 61 L C -1.491 175.394 176.870 0.025 0.000 0.990 61 L CA -0.029 54.830 54.840 0.031 0.000 0.821 61 L CB 1.450 43.545 42.059 0.060 0.000 1.279 61 L HN 0.595 nan 8.230 nan 0.000 0.412 62 K N 5.785 126.183 120.400 -0.004 0.000 2.578 62 K HA 0.743 5.063 4.320 0.000 0.000 0.250 62 K C -1.322 175.255 176.600 -0.039 0.000 0.955 62 K CA -0.183 56.093 56.287 -0.019 0.000 0.825 62 K CB 0.955 33.441 32.500 -0.025 0.000 1.151 62 K HN 0.671 nan 8.250 nan 0.000 0.432 63 I N 2.082 122.625 120.570 -0.045 0.000 2.525 63 I HA 0.606 4.776 4.170 0.000 0.000 0.301 63 I C 1.274 177.325 176.117 -0.110 0.000 0.992 63 I CA -0.941 60.313 61.300 -0.076 0.000 1.162 63 I CB 2.359 40.319 38.000 -0.066 0.000 1.332 63 I HN 0.763 nan 8.210 nan 0.000 0.458 64 G N 4.173 112.880 108.800 -0.155 0.000 2.531 64 G HA2 0.392 4.352 3.960 0.000 0.000 0.253 64 G HA3 0.392 4.352 3.960 0.000 0.000 0.253 64 G C -0.477 174.295 174.900 -0.214 0.000 1.439 64 G CA -0.613 44.366 45.100 -0.201 0.000 1.056 64 G HN 0.546 nan 8.290 nan 0.000 0.555 65 K N -1.112 119.132 120.400 -0.261 0.000 2.110 65 K HA 0.461 4.781 4.320 0.000 0.000 0.263 65 K C -0.965 175.529 176.600 -0.177 0.000 0.975 65 K CA -0.574 55.541 56.287 -0.286 0.000 0.895 65 K CB 1.158 33.500 32.500 -0.263 0.000 1.060 65 K HN 0.240 nan 8.250 nan 0.000 0.448 66 F N -0.666 119.297 119.950 0.022 0.000 3.071 66 F HA -0.257 4.270 4.527 0.000 0.000 0.295 66 F C -0.257 175.580 175.800 0.062 0.000 0.919 66 F CA -0.280 57.778 58.000 0.097 0.000 1.050 66 F CB -2.214 36.860 39.000 0.123 0.000 1.040 66 F HN 0.413 nan 8.300 nan 0.000 0.692 67 C N 0.402 119.788 119.300 0.145 0.000 2.370 67 C HA 0.727 5.187 4.460 0.000 0.000 0.354 67 C C 0.758 175.838 174.990 0.150 0.000 1.218 67 C CA -0.536 58.539 59.018 0.094 0.000 2.154 67 C CB 1.658 29.377 27.740 -0.036 0.000 2.391 67 C HN 0.476 nan 8.230 nan 0.000 0.540 68 S N 2.459 118.237 115.700 0.130 0.000 2.601 68 S HA 0.525 4.995 4.470 0.000 0.000 0.312 68 S C -0.594 173.986 174.600 -0.034 0.000 1.107 68 S CA -0.229 57.954 58.200 -0.028 0.000 1.129 68 S CB 0.136 63.498 63.200 0.269 0.000 0.982 68 S HN 0.522 nan 8.310 nan 0.000 0.469 69 I N 2.598 122.985 120.570 -0.305 0.000 2.339 69 I HA 0.484 4.654 4.170 0.000 0.000 0.290 69 I C 1.002 177.113 176.117 -0.010 0.000 0.994 69 I CA -0.690 60.555 61.300 -0.092 0.000 1.191 69 I CB 1.230 39.122 38.000 -0.181 0.000 1.343 69 I HN 0.634 nan 8.210 nan 0.000 0.458 70 G N 6.561 115.404 108.800 0.072 0.000 2.557 70 G HA2 0.490 4.450 3.960 0.000 0.000 0.292 70 G HA3 0.490 4.450 3.960 0.000 0.000 0.292 70 G C -2.687 172.258 174.900 0.075 0.000 1.237 70 G CA -1.240 43.889 45.100 0.048 0.000 0.978 70 G HN 0.361 nan 8.290 nan 0.000 0.498 71 P HA 0.226 nan 4.420 nan 0.000 0.276 71 P C 0.643 178.015 177.300 0.121 0.000 1.230 71 P CA 0.991 64.083 63.100 -0.013 0.000 0.776 71 P CB 1.223 32.894 31.700 -0.049 0.000 0.888 72 G N 1.468 110.400 108.800 0.220 0.000 2.143 72 G HA2 -0.194 3.766 3.960 0.000 0.000 0.249 72 G HA3 -0.194 3.766 3.960 0.000 0.000 0.249 72 G C -0.040 174.955 174.900 0.157 0.000 0.981 72 G CA -0.180 45.018 45.100 0.163 0.000 0.665 72 G HN 0.517 nan 8.290 nan 0.000 0.528 73 V N 2.004 122.071 119.914 0.255 0.000 2.555 73 V HA 0.621 4.741 4.120 0.000 0.000 0.286 73 V C 0.944 177.101 176.094 0.105 0.000 1.044 73 V CA 0.752 63.163 62.300 0.185 0.000 1.026 73 V CB 1.205 33.178 31.823 0.251 0.000 0.981 73 V HN 0.824 nan 8.190 nan 0.000 0.480 74 T N 3.085 117.654 114.554 0.024 0.000 2.907 74 T HA 0.798 5.148 4.350 0.000 0.000 0.292 74 T C -0.849 173.819 174.700 -0.054 0.000 1.043 74 T CA -0.675 61.389 62.100 -0.060 0.000 1.003 74 T CB 1.909 70.751 68.868 -0.044 0.000 1.084 74 T HN 0.311 nan 8.240 nan 0.000 0.483 75 I N 2.666 123.174 120.570 -0.103 0.000 2.447 75 I HA 0.423 4.593 4.170 0.000 0.000 0.287 75 I C -0.735 175.333 176.117 -0.083 0.000 1.023 75 I CA -1.072 60.178 61.300 -0.083 0.000 1.083 75 I CB 1.572 39.518 38.000 -0.090 0.000 1.245 75 I HN 0.527 nan 8.210 nan 0.000 0.434 79 G N 0.791 109.534 108.800 -0.094 0.000 2.448 79 G HA2 -0.083 3.877 3.960 0.000 0.000 0.219 79 G HA3 -0.083 3.877 3.960 0.000 0.000 0.219 79 G C 1.163 176.083 174.900 0.034 0.000 1.127 79 G CA 1.031 46.125 45.100 -0.010 0.000 0.766 79 G HN 0.337 nan 8.290 nan 0.000 0.552 80 A N -0.049 122.655 122.820 -0.193 0.000 2.359 80 A HA 0.350 4.670 4.320 0.000 0.000 0.240 80 A C 0.454 177.887 177.584 -0.251 0.000 1.306 80 A CA -0.299 51.415 52.037 -0.537 0.000 0.898 80 A CB -0.096 18.331 19.000 -0.956 0.000 0.956 80 A HN 0.215 nan 8.150 nan 0.000 0.497 81 N N 0.044 118.707 118.700 -0.060 0.000 2.296 81 N HA 0.268 5.008 4.740 0.000 0.000 0.294 81 N C -0.969 174.626 175.510 0.143 0.000 1.033 81 N CA -0.353 52.699 53.050 0.003 0.000 0.839 81 N CB 1.051 39.521 38.487 -0.028 0.000 1.395 81 N HN 0.500 nan 8.380 nan 0.000 0.479 82 H N 0.478 119.518 119.070 -0.051 0.000 2.581 82 H HA 0.177 4.733 4.556 0.000 0.000 0.369 82 H C 0.718 176.041 175.328 -0.008 0.000 1.351 82 H CA -0.290 55.742 56.048 -0.026 0.000 1.434 82 H CB 1.875 31.620 29.762 -0.028 0.000 1.558 82 H HN 0.300 nan 8.280 nan 0.000 0.608 86 G N 0.959 109.778 108.800 0.032 0.000 3.310 86 G HA2 0.423 4.383 3.960 0.000 0.000 0.174 86 G HA3 0.423 4.383 3.960 0.000 0.000 0.174 86 G C -0.825 174.106 174.900 0.053 0.000 1.097 86 G CA 0.277 45.397 45.100 0.033 0.000 0.795 86 G HN 0.226 nan 8.290 nan 0.000 0.670 87 S N -0.517 115.228 115.700 0.074 0.000 2.573 87 S HA 0.340 4.810 4.470 0.000 0.000 0.277 87 S C 1.288 175.967 174.600 0.132 0.000 1.346 87 S CA 0.994 59.258 58.200 0.108 0.000 1.034 87 S CB 0.888 64.183 63.200 0.158 0.000 0.879 87 S HN 1.229 nan 8.310 nan 0.000 0.528 88 T N 2.239 116.880 114.554 0.145 0.000 3.174 88 T HA 0.211 4.561 4.350 0.000 0.000 0.269 88 T C -0.046 174.782 174.700 0.214 0.000 1.017 88 T CA -0.428 61.787 62.100 0.192 0.000 0.899 88 T CB -0.600 68.397 68.868 0.214 0.000 1.077 88 T HN 0.611 nan 8.240 nan 0.000 0.552 89 Y N 4.069 124.350 120.300 -0.032 0.000 2.465 89 Y HA 0.341 4.891 4.550 0.000 0.000 0.331 89 Y C -2.064 173.685 175.900 -0.251 0.000 1.102 89 Y CA -2.333 55.635 58.100 -0.220 0.000 1.358 89 Y CB 1.109 39.227 38.460 -0.570 0.000 1.213 89 Y HN 0.122 nan 8.280 nan 0.000 0.525 90 P HA 0.046 nan 4.420 nan 0.000 0.231 90 P C 0.199 177.396 177.300 -0.172 0.000 1.811 90 P CA 0.232 63.130 63.100 -0.337 0.000 1.051 90 P CB -0.528 30.914 31.700 -0.431 0.000 1.951 91 F N 1.964 121.895 119.950 -0.032 0.000 2.111 91 F HA -0.331 4.196 4.527 0.000 0.000 0.300 91 F C 2.285 178.340 175.800 0.426 0.000 1.088 91 F CA 2.050 60.095 58.000 0.074 0.000 1.243 91 F CB -1.112 37.651 39.000 -0.395 0.000 0.996 91 F HN 0.223 nan 8.300 nan 0.000 0.483 92 N N 0.880 119.827 118.700 0.411 0.000 2.069 92 N HA -0.211 4.529 4.740 0.000 0.000 0.191 92 N C 1.863 177.499 175.510 0.211 0.000 1.031 92 N CA 1.143 54.386 53.050 0.321 0.000 0.852 92 N CB -1.190 37.396 38.487 0.164 0.000 1.018 92 N HN 0.204 nan 8.380 nan 0.000 0.423 93 L N -0.401 120.828 121.223 0.009 0.000 2.326 93 L HA -0.194 4.146 4.340 0.000 0.000 0.218 93 L C 1.328 177.973 176.870 -0.375 0.000 1.098 93 L CA 1.742 56.386 54.840 -0.327 0.000 0.778 93 L CB -0.737 40.883 42.059 -0.731 0.000 0.893 93 L HN 0.130 nan 8.230 nan 0.000 0.440 94 F N -1.964 118.069 119.950 0.138 0.000 2.637 94 F HA 0.320 4.847 4.527 0.000 0.000 0.284 94 F C 1.827 177.668 175.800 0.069 0.000 1.105 94 F CA 0.539 58.603 58.000 0.107 0.000 1.356 94 F CB -0.337 38.758 39.000 0.158 0.000 1.096 94 F HN 0.174 nan 8.300 nan 0.000 0.616 95 G N 0.962 109.946 108.800 0.307 0.000 2.539 95 G HA2 -0.323 3.637 3.960 0.000 0.000 0.256 95 G HA3 -0.323 3.637 3.960 0.000 0.000 0.256 95 G C 0.348 175.299 174.900 0.084 0.000 1.233 95 G CA -0.000 45.210 45.100 0.183 0.000 0.936 95 G HN 0.335 nan 8.290 nan 0.000 0.571 96 N N 0.023 118.731 118.700 0.013 0.000 2.741 96 N HA -0.193 4.547 4.740 0.000 0.000 0.251 96 N C 1.503 176.977 175.510 -0.059 0.000 1.112 96 N CA 2.756 55.764 53.050 -0.070 0.000 0.750 96 N CB -1.358 37.016 38.487 -0.188 0.000 1.119 96 N HN 2.548 nan 8.380 nan 0.000 0.561 97 G N -1.673 107.162 108.800 0.058 0.000 2.352 97 G HA2 -0.241 3.719 3.960 0.000 0.000 0.204 97 G HA3 -0.241 3.719 3.960 0.000 0.000 0.204 97 G C 0.283 175.396 174.900 0.354 0.000 1.004 97 G CA 0.223 45.412 45.100 0.149 0.000 0.648 97 G HN 0.241 nan 8.290 nan 0.000 0.491 98 W N 2.799 124.203 121.300 0.173 0.000 3.256 98 W HA 0.333 4.993 4.660 0.000 0.000 0.269 98 W C 1.986 178.646 176.519 0.236 0.000 1.310 98 W CA 0.715 58.243 57.345 0.305 0.000 1.673 98 W CB 0.141 29.834 29.460 0.389 0.000 1.115 98 W HN 0.581 nan 8.180 nan 0.000 0.686 99 E N -0.075 120.303 120.200 0.297 0.000 2.511 99 E HA -0.040 4.310 4.350 0.000 0.000 0.196 99 E C 1.652 178.269 176.600 0.028 0.000 1.066 99 E CA 1.034 57.528 56.400 0.156 0.000 0.871 99 E CB -0.694 29.065 29.700 0.098 0.000 0.863 99 E HN 0.257 nan 8.360 nan 0.000 0.520 100 K N 1.140 121.473 120.400 -0.112 0.000 2.444 100 K HA 0.043 4.363 4.320 0.000 0.000 0.193 100 K C 0.694 177.068 176.600 -0.377 0.000 1.024 100 K CA 0.467 56.587 56.287 -0.278 0.000 1.077 100 K CB -0.614 31.664 32.500 -0.370 0.000 0.833 100 K HN 0.340 nan 8.250 nan 0.000 0.517 104 K N 0.430 120.842 120.400 0.019 0.000 2.230 104 K HA 0.248 4.568 4.320 0.000 0.000 0.253 104 K C 1.556 178.167 176.600 0.019 0.000 1.008 104 K CA -0.514 55.782 56.287 0.015 0.000 0.910 104 K CB 0.573 33.080 32.500 0.013 0.000 0.994 104 K HN 0.292 nan 8.250 nan 0.000 0.495 105 L N 0.695 121.930 121.223 0.019 0.000 1.994 105 L HA -0.234 4.106 4.340 0.000 0.000 0.208 105 L C 1.649 178.531 176.870 0.021 0.000 1.071 105 L CA 1.226 56.081 54.840 0.024 0.000 0.745 105 L CB -0.470 41.604 42.059 0.025 0.000 0.892 105 L HN 0.696 nan 8.230 nan 0.000 0.431 106 D N 0.103 120.512 120.400 0.016 0.000 2.203 106 D HA -0.241 4.399 4.640 0.000 0.000 0.199 106 D C 2.276 178.585 176.300 0.015 0.000 0.997 106 D CA 1.348 55.356 54.000 0.014 0.000 0.863 106 D CB -0.059 40.748 40.800 0.011 0.000 0.928 106 D HN 0.450 nan 8.370 nan 0.000 0.458 107 Q N -0.659 119.151 119.800 0.017 0.000 2.297 107 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 107 Q C 0.703 176.717 176.000 0.023 0.000 0.962 107 Q CA 0.271 56.086 55.803 0.020 0.000 0.879 107 Q CB 0.447 29.198 28.738 0.022 0.000 0.947 107 Q HN 0.280 nan 8.270 nan 0.000 0.462 108 L N 1.323 122.560 121.223 0.024 0.000 2.399 108 L HA 0.333 4.673 4.340 0.000 0.000 0.265 108 L C -2.168 174.714 176.870 0.021 0.000 1.089 108 L CA -2.258 52.599 54.840 0.028 0.000 0.802 108 L CB 0.859 42.939 42.059 0.035 0.000 1.180 108 L HN -0.046 nan 8.230 nan 0.000 0.454 109 P HA 0.331 nan 4.420 nan 0.000 0.276 109 P C -1.274 176.028 177.300 0.004 0.000 1.244 109 P CA -0.243 62.862 63.100 0.007 0.000 0.801 109 P CB 0.695 32.395 31.700 0.001 0.000 1.006 110 I N -2.014 118.554 120.570 -0.003 0.000 2.529 110 I HA 0.396 4.566 4.170 0.000 0.000 0.284 110 I C 0.375 176.482 176.117 -0.018 0.000 1.088 110 I CA -0.726 60.568 61.300 -0.009 0.000 1.062 110 I CB 2.248 40.247 38.000 -0.001 0.000 1.218 110 I HN 0.067 nan 8.210 nan 0.000 0.442 111 K N 4.095 124.478 120.400 -0.029 0.000 2.487 111 K HA 0.389 4.709 4.320 0.000 0.000 0.192 111 K C 0.900 177.480 176.600 -0.032 0.000 1.027 111 K CA 0.537 56.804 56.287 -0.033 0.000 1.054 111 K CB 0.236 32.710 32.500 -0.043 0.000 0.824 111 K HN 1.033 nan 8.250 nan 0.000 0.510 112 G N 1.626 110.407 108.800 -0.032 0.000 2.342 112 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 112 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 112 G C -1.862 173.015 174.900 -0.039 0.000 1.243 112 G CA -0.882 44.201 45.100 -0.028 0.000 1.083 112 G HN 0.213 nan 8.290 nan 0.000 0.500 113 D N 0.175 120.554 120.400 -0.035 0.000 2.198 113 D HA 0.588 5.228 4.640 0.000 0.000 0.247 113 D C 0.042 176.312 176.300 -0.050 0.000 1.010 113 D CA -0.236 53.738 54.000 -0.044 0.000 0.880 113 D CB 1.493 42.279 40.800 -0.024 0.000 1.209 113 D HN 0.427 nan 8.370 nan 0.000 0.451 114 T N 1.318 115.833 114.554 -0.066 0.000 2.832 114 T HA 0.455 4.805 4.350 0.000 0.000 0.296 114 T C 0.125 174.798 174.700 -0.045 0.000 0.968 114 T CA -0.189 61.875 62.100 -0.060 0.000 1.107 114 T CB 0.108 68.931 68.868 -0.075 0.000 0.916 114 T HN 0.219 nan 8.240 nan 0.000 0.517 115 I N 3.688 124.232 120.570 -0.044 0.000 2.499 115 I HA 0.466 4.636 4.170 0.000 0.000 0.288 115 I C -0.523 175.559 176.117 -0.058 0.000 1.048 115 I CA -0.784 60.489 61.300 -0.045 0.000 1.062 115 I CB 1.792 39.768 38.000 -0.040 0.000 1.238 115 I HN 0.458 nan 8.210 nan 0.000 0.426 116 I N 4.789 125.318 120.570 -0.069 0.000 2.433 116 I HA 0.435 4.605 4.170 0.000 0.000 0.292 116 I C 0.964 177.000 176.117 -0.134 0.000 1.001 116 I CA -0.450 60.794 61.300 -0.092 0.000 1.119 116 I CB 1.800 39.752 38.000 -0.081 0.000 1.289 116 I HN 0.660 nan 8.210 nan 0.000 0.438 117 G N 5.123 113.820 108.800 -0.172 0.000 2.467 117 G HA2 0.103 4.063 3.960 0.000 0.000 0.243 117 G HA3 0.103 4.063 3.960 0.000 0.000 0.243 117 G C -0.304 174.363 174.900 -0.388 0.000 1.521 117 G CA -0.295 44.652 45.100 -0.255 0.000 1.055 117 G HN 0.708 nan 8.290 nan 0.000 0.553 118 N N -0.902 117.384 118.700 -0.690 0.000 2.370 118 N HA 0.444 5.184 4.740 0.000 0.000 0.303 118 N C -0.448 174.530 175.510 -0.887 0.000 1.103 118 N CA -0.272 52.211 53.050 -0.944 0.000 0.848 118 N CB 2.048 39.421 38.487 -1.857 0.000 1.235 118 N HN 0.493 nan 8.380 nan 0.000 0.496 119 D N -0.916 119.215 120.400 -0.449 0.000 3.028 119 D HA -0.178 4.462 4.640 0.000 0.000 0.207 119 D C -0.655 175.581 176.300 -0.106 0.000 1.100 119 D CA 0.672 54.577 54.000 -0.159 0.000 0.995 119 D CB -0.879 39.819 40.800 -0.169 0.000 1.108 119 D HN 0.316 nan 8.370 nan 0.000 0.421 120 V N -0.126 119.695 119.914 -0.154 0.000 2.649 120 V HA 0.561 4.681 4.120 0.000 0.000 0.292 120 V C -0.441 175.711 176.094 0.097 0.000 1.055 120 V CA -0.394 61.862 62.300 -0.073 0.000 1.023 120 V CB 1.290 33.031 31.823 -0.137 0.000 0.992 120 V HN 0.264 nan 8.190 nan 0.000 0.480 121 W N 7.367 128.617 121.300 -0.082 0.000 2.538 121 W HA 0.790 5.450 4.660 0.000 0.000 0.322 121 W C -1.367 175.124 176.519 -0.046 0.000 1.028 121 W CA -1.797 55.523 57.345 -0.041 0.000 1.228 121 W CB 1.125 30.581 29.460 -0.006 0.000 1.356 121 W HN 0.590 nan 8.180 nan 0.000 0.452 122 I N 5.803 126.302 120.570 -0.119 0.000 2.509 122 I HA 0.656 4.826 4.170 0.000 0.000 0.293 122 I C 0.854 176.790 176.117 -0.301 0.000 1.020 122 I CA -0.714 60.430 61.300 -0.260 0.000 1.088 122 I CB 1.929 39.873 38.000 -0.092 0.000 1.267 122 I HN 0.566 nan 8.210 nan 0.000 0.430 123 G N 3.316 111.898 108.800 -0.364 0.000 2.511 123 G HA2 0.314 4.274 3.960 0.000 0.000 0.316 123 G HA3 0.314 4.274 3.960 0.000 0.000 0.316 123 G C -0.601 174.244 174.900 -0.090 0.000 1.210 123 G CA -0.732 44.198 45.100 -0.282 0.000 0.969 123 G HN 0.587 nan 8.290 nan 0.000 0.492 124 K N 0.657 121.038 120.400 -0.033 0.000 2.511 124 K HA -0.071 4.249 4.320 0.000 0.000 0.277 124 K C -0.298 176.301 176.600 -0.001 0.000 1.025 124 K CA 0.724 57.015 56.287 0.008 0.000 1.112 124 K CB 0.016 32.524 32.500 0.014 0.000 0.859 124 K HN 0.585 nan 8.250 nan 0.000 0.485 125 D N 1.098 121.517 120.400 0.031 0.000 2.772 125 D HA -0.171 4.469 4.640 0.000 0.000 0.233 125 D C -0.048 176.252 176.300 0.001 0.000 1.143 125 D CA 0.562 54.577 54.000 0.025 0.000 0.700 125 D CB -1.250 39.559 40.800 0.016 0.000 1.076 125 D HN 0.168 nan 8.370 nan 0.000 0.430 126 V N -0.101 119.809 119.914 -0.007 0.000 3.185 126 V HA 0.300 4.420 4.120 0.000 0.000 0.305 126 V C 1.019 177.107 176.094 -0.010 0.000 1.090 126 V CA -0.321 61.963 62.300 -0.027 0.000 1.107 126 V CB 2.024 33.817 31.823 -0.050 0.000 1.061 126 V HN 0.026 nan 8.190 nan 0.000 0.480 127 V N 4.061 123.961 119.914 -0.023 0.000 2.524 127 V HA 0.416 4.536 4.120 0.000 0.000 0.297 127 V C -0.224 175.851 176.094 -0.031 0.000 1.035 127 V CA -0.461 61.827 62.300 -0.021 0.000 0.867 127 V CB 1.474 33.285 31.823 -0.021 0.000 1.004 127 V HN 0.546 nan 8.190 nan 0.000 0.426 131 G N 1.085 109.839 108.800 -0.076 0.000 2.370 131 G HA2 0.115 4.075 3.960 0.000 0.000 0.295 131 G HA3 0.115 4.075 3.960 0.000 0.000 0.295 131 G C -0.094 174.776 174.900 -0.049 0.000 1.045 131 G CA -0.024 45.040 45.100 -0.060 0.000 1.199 131 G HN 1.178 nan 8.290 nan 0.000 0.513 132 V N -1.769 118.115 119.914 -0.051 0.000 2.630 132 V HA 0.916 5.036 4.120 0.000 0.000 0.305 132 V C 0.265 176.333 176.094 -0.043 0.000 1.046 132 V CA -1.424 60.849 62.300 -0.044 0.000 0.934 132 V CB 1.826 33.621 31.823 -0.046 0.000 1.003 132 V HN 0.408 nan 8.190 nan 0.000 0.451 133 K N 4.990 125.367 120.400 -0.038 0.000 2.087 133 K HA 0.687 5.007 4.320 0.000 0.000 0.255 133 K C -0.891 175.682 176.600 -0.045 0.000 0.988 133 K CA -0.503 55.761 56.287 -0.039 0.000 0.915 133 K CB 2.088 34.570 32.500 -0.029 0.000 1.043 133 K HN 0.773 nan 8.250 nan 0.000 0.457 134 I N 0.796 121.333 120.570 -0.056 0.000 2.571 134 I HA 0.154 4.324 4.170 0.000 0.000 0.286 134 I C 0.500 176.568 176.117 -0.082 0.000 1.134 134 I CA -0.871 60.389 61.300 -0.067 0.000 1.052 134 I CB 2.017 39.971 38.000 -0.076 0.000 1.237 134 I HN 0.718 nan 8.210 nan 0.000 0.435 135 G N 4.211 112.970 108.800 -0.068 0.000 2.712 135 G HA2 0.093 4.053 3.960 0.000 0.000 0.258 135 G HA3 0.093 4.053 3.960 0.000 0.000 0.258 135 G C -0.265 174.544 174.900 -0.152 0.000 1.241 135 G CA -0.322 44.738 45.100 -0.067 0.000 0.923 135 G HN 0.585 nan 8.290 nan 0.000 0.548 136 D N -0.330 119.974 120.400 -0.161 0.000 2.350 136 D HA 0.378 5.018 4.640 0.000 0.000 0.249 136 D C 1.245 177.201 176.300 -0.574 0.000 1.119 136 D CA 1.340 55.119 54.000 -0.368 0.000 0.886 136 D CB 1.185 41.817 40.800 -0.280 0.000 1.195 136 D HN 0.825 nan 8.370 nan 0.000 0.437 137 G N 1.124 109.491 108.800 -0.723 0.000 2.143 137 G HA2 -0.162 3.798 3.960 0.000 0.000 0.248 137 G HA3 -0.162 3.798 3.960 0.000 0.000 0.248 137 G C 0.444 174.954 174.900 -0.649 0.000 0.991 137 G CA 0.284 44.733 45.100 -1.086 0.000 0.689 137 G HN 0.791 nan 8.290 nan 0.000 0.522 138 A N -0.655 121.959 122.820 -0.342 0.000 2.271 138 A HA 0.857 5.177 4.320 0.000 0.000 0.288 138 A C 0.173 177.712 177.584 -0.074 0.000 1.094 138 A CA -0.139 51.799 52.037 -0.165 0.000 0.828 138 A CB 0.695 19.621 19.000 -0.124 0.000 1.091 138 A HN 0.896 nan 8.150 nan 0.000 0.493 139 I N 0.875 121.410 120.570 -0.058 0.000 2.500 139 I HA 0.334 4.504 4.170 0.000 0.000 0.286 139 I C -0.661 175.356 176.117 -0.167 0.000 1.063 139 I CA -0.661 60.598 61.300 -0.069 0.000 1.062 139 I CB 1.913 39.926 38.000 0.022 0.000 1.223 139 I HN 0.430 nan 8.210 nan 0.000 0.435 140 V N 6.325 126.098 119.914 -0.235 0.000 2.427 140 V HA 0.821 4.941 4.120 0.000 0.000 0.286 140 V C 0.366 176.266 176.094 -0.324 0.000 1.034 140 V CA -0.143 62.023 62.300 -0.223 0.000 0.893 140 V CB 1.443 33.169 31.823 -0.162 0.000 0.982 140 V HN 0.813 nan 8.190 nan 0.000 0.452 141 A N 5.746 128.412 122.820 -0.256 0.000 2.332 141 A HA 0.793 5.113 4.320 0.000 0.000 0.258 141 A C 0.846 178.298 177.584 -0.220 0.000 1.087 141 A CA 0.066 51.939 52.037 -0.273 0.000 0.802 141 A CB 0.424 19.320 19.000 -0.174 0.000 1.042 141 A HN 2.227 nan 8.150 nan 0.000 0.489 142 A N 1.936 124.631 122.820 -0.209 0.000 2.587 142 A HA 0.305 4.625 4.320 0.000 0.000 0.235 142 A C 0.839 178.371 177.584 -0.087 0.000 1.044 142 A CA 0.597 52.556 52.037 -0.132 0.000 0.754 142 A CB -0.521 18.426 19.000 -0.089 0.000 0.968 142 A HN 1.321 nan 8.150 nan 0.000 0.509 143 N N 0.235 118.897 118.700 -0.064 0.000 2.747 143 N HA -0.146 4.594 4.740 0.000 0.000 0.249 143 N C -0.313 175.167 175.510 -0.051 0.000 1.107 143 N CA 1.204 54.227 53.050 -0.044 0.000 0.707 143 N CB -1.675 36.792 38.487 -0.033 0.000 1.054 143 N HN 0.635 nan 8.380 nan 0.000 0.555 144 S N 0.209 115.870 115.700 -0.066 0.000 2.586 144 S HA 0.516 4.986 4.470 0.000 0.000 0.274 144 S C 0.672 175.241 174.600 -0.052 0.000 1.281 144 S CA -0.614 57.548 58.200 -0.064 0.000 1.035 144 S CB 2.664 65.813 63.200 -0.084 0.000 0.962 144 S HN 0.107 nan 8.310 nan 0.000 0.512 145 V N 3.246 123.132 119.914 -0.046 0.000 2.326 145 V HA 0.288 4.408 4.120 0.000 0.000 0.281 145 V C -0.385 175.683 176.094 -0.045 0.000 1.015 145 V CA -0.653 61.622 62.300 -0.042 0.000 0.823 145 V CB 1.218 33.019 31.823 -0.037 0.000 1.009 145 V HN 0.678 nan 8.190 nan 0.000 0.436 146 V N 6.299 126.185 119.914 -0.047 0.000 2.406 146 V HA 0.258 4.378 4.120 0.000 0.000 0.272 146 V C 0.658 176.725 176.094 -0.045 0.000 1.043 146 V CA -0.025 62.246 62.300 -0.048 0.000 0.915 146 V CB 1.598 33.390 31.823 -0.053 0.000 0.988 146 V HN 0.785 nan 8.190 nan 0.000 0.466 147 V N 1.945 121.834 119.914 -0.042 0.000 3.078 147 V HA 0.596 4.716 4.120 0.000 0.000 0.344 147 V C -0.106 175.966 176.094 -0.038 0.000 1.409 147 V CA -0.231 62.044 62.300 -0.042 0.000 1.146 147 V CB -0.239 31.560 31.823 -0.040 0.000 1.126 147 V HN 0.760 nan 8.190 nan 0.000 0.513 148 K N 0.350 120.728 120.400 -0.037 0.000 2.589 148 K HA 0.395 4.715 4.320 0.000 0.000 0.265 148 K C -1.493 175.088 176.600 -0.032 0.000 0.935 148 K CA -0.584 55.684 56.287 -0.032 0.000 0.850 148 K CB 1.934 34.416 32.500 -0.029 0.000 1.372 148 K HN 0.182 nan 8.250 nan 0.000 0.420 149 D N 2.538 122.921 120.400 -0.028 0.000 2.571 149 D HA 0.045 4.685 4.640 0.000 0.000 0.231 149 D C -0.176 176.108 176.300 -0.026 0.000 1.133 149 D CA 0.837 54.822 54.000 -0.026 0.000 0.862 149 D CB 0.349 41.138 40.800 -0.018 0.000 1.179 149 D HN 0.282 nan 8.370 nan 0.000 0.474 150 I N 1.019 121.571 120.570 -0.030 0.000 2.530 150 I HA 0.525 4.696 4.170 0.000 0.000 0.297 150 I C 0.237 176.341 176.117 -0.020 0.000 1.011 150 I CA -1.185 60.098 61.300 -0.029 0.000 1.107 150 I CB 1.897 39.871 38.000 -0.043 0.000 1.285 150 I HN 0.302 nan 8.210 nan 0.000 0.436 151 A N 5.975 128.792 122.820 -0.006 0.000 2.279 151 A HA 0.736 5.056 4.320 0.000 0.000 0.303 151 A C -2.508 175.093 177.584 0.028 0.000 1.108 151 A CA -1.603 50.444 52.037 0.017 0.000 0.830 151 A CB -0.055 18.964 19.000 0.031 0.000 1.106 151 A HN 0.423 nan 8.150 nan 0.000 0.493 152 P HA 0.187 nan 4.420 nan 0.000 0.265 152 P C -0.587 176.832 177.300 0.198 0.000 1.187 152 P CA 0.956 64.127 63.100 0.118 0.000 0.766 152 P CB -0.161 31.676 31.700 0.228 0.000 0.820 156 A N 2.409 125.187 122.820 -0.070 0.000 2.566 156 A HA 1.089 5.409 4.320 0.000 0.000 0.292 156 A C -0.323 177.209 177.584 -0.086 0.000 1.112 156 A CA -0.140 51.857 52.037 -0.066 0.000 0.707 156 A CB 1.776 20.740 19.000 -0.060 0.000 1.302 156 A HN 1.964 nan 8.150 nan 0.000 0.409 157 G N -1.600 107.157 108.800 -0.072 0.000 2.368 157 G HA2 0.819 4.779 3.960 0.000 0.000 0.293 157 G HA3 0.819 4.779 3.960 0.000 0.000 0.293 157 G C -0.175 174.691 174.900 -0.058 0.000 1.467 157 G CA 0.595 45.648 45.100 -0.078 0.000 0.804 157 G HN 2.702 nan 8.290 nan 0.000 0.535 158 G N -0.414 108.353 108.800 -0.056 0.000 2.353 158 G HA2 0.424 4.384 3.960 0.000 0.000 0.615 158 G HA3 0.424 4.384 3.960 0.000 0.000 0.615 158 G C -1.302 173.573 174.900 -0.041 0.000 1.280 158 G CA 0.117 45.191 45.100 -0.043 0.000 1.000 158 G HN 1.864 nan 8.290 nan 0.000 0.516 159 N N 1.177 119.857 118.700 -0.034 0.000 2.710 159 N HA 0.449 5.189 4.740 0.000 0.000 0.244 159 N C -2.344 173.149 175.510 -0.029 0.000 1.321 159 N CA -0.954 52.077 53.050 -0.032 0.000 0.758 159 N CB 1.115 39.584 38.487 -0.030 0.000 1.284 159 N HN 0.671 nan 8.380 nan 0.000 0.530 160 P HA 0.437 nan 4.420 nan 0.000 0.284 160 P C -0.350 176.929 177.300 -0.034 0.000 1.253 160 P CA -0.521 62.560 63.100 -0.032 0.000 0.800 160 P CB 1.112 32.794 31.700 -0.030 0.000 0.961 161 A N 3.449 126.246 122.820 -0.039 0.000 2.483 161 A HA 0.318 4.638 4.320 0.000 0.000 0.238 161 A C 0.198 177.760 177.584 -0.036 0.000 1.070 161 A CA -0.074 51.938 52.037 -0.043 0.000 0.770 161 A CB -0.569 18.399 19.000 -0.052 0.000 1.008 161 A HN 0.767 nan 8.150 nan 0.000 0.497 162 N N 0.127 118.806 118.700 -0.034 0.000 2.761 162 N HA 0.471 5.211 4.740 0.000 0.000 0.283 162 N C -1.459 174.033 175.510 -0.030 0.000 1.377 162 N CA -0.955 52.077 53.050 -0.029 0.000 0.791 162 N CB 0.745 39.219 38.487 -0.022 0.000 1.540 162 N HN 0.664 nan 8.380 nan 0.000 0.539 163 E N 0.125 120.311 120.200 -0.023 0.000 2.257 163 E HA 0.177 4.527 4.350 0.000 0.000 0.278 163 E C 0.148 176.738 176.600 -0.017 0.000 1.049 163 E CA -0.028 56.360 56.400 -0.021 0.000 0.876 163 E CB 0.969 30.662 29.700 -0.012 0.000 1.035 163 E HN 0.448 nan 8.360 nan 0.000 0.419 164 I N 2.950 123.507 120.570 -0.021 0.000 2.499 164 I HA -0.047 4.123 4.170 0.000 0.000 0.243 164 I C 0.351 176.463 176.117 -0.009 0.000 1.085 164 I CA 0.815 62.105 61.300 -0.017 0.000 1.422 164 I CB 0.209 38.195 38.000 -0.023 0.000 1.165 164 I HN 0.440 nan 8.210 nan 0.000 0.440 165 K N -0.256 120.138 120.400 -0.009 0.000 2.607 165 K HA 0.404 4.724 4.320 0.000 0.000 0.287 165 K C -1.301 175.297 176.600 -0.003 0.000 0.996 165 K CA -0.827 55.459 56.287 -0.001 0.000 0.876 165 K CB 0.908 33.409 32.500 0.003 0.000 1.496 165 K HN -0.157 nan 8.250 nan 0.000 0.415 166 Q N 1.341 121.146 119.800 0.009 0.000 2.313 166 Q HA 0.146 4.486 4.340 0.000 0.000 0.266 166 Q C 0.520 176.503 176.000 -0.028 0.000 0.989 166 Q CA -0.144 55.668 55.803 0.014 0.000 0.890 166 Q CB 1.000 29.764 28.738 0.044 0.000 1.200 166 Q HN 0.462 nan 8.270 nan 0.000 0.396 167 R N 1.585 122.023 120.500 -0.104 0.000 2.097 167 R HA -0.141 4.199 4.340 0.000 0.000 0.236 167 R C 0.362 176.443 176.300 -0.365 0.000 1.135 167 R CA 1.498 57.388 56.100 -0.349 0.000 0.934 167 R CB -0.089 29.835 30.300 -0.626 0.000 0.846 167 R HN 0.408 nan 8.270 nan 0.000 0.431 168 F N 0.062 120.076 119.950 0.106 0.000 2.840 168 F HA 0.192 4.719 4.527 0.000 0.000 0.382 168 F C 0.017 175.831 175.800 0.023 0.000 1.304 168 F CA -1.643 56.383 58.000 0.045 0.000 1.120 168 F CB -0.275 38.723 39.000 -0.003 0.000 1.607 168 F HN -0.014 nan 8.300 nan 0.000 0.482 169 D N -0.826 119.716 120.400 0.237 0.000 2.193 169 D HA 0.189 4.829 4.640 0.000 0.000 0.249 169 D C 0.549 176.898 176.300 0.081 0.000 1.034 169 D CA -0.505 53.564 54.000 0.115 0.000 0.902 169 D CB 1.115 41.959 40.800 0.074 0.000 1.182 169 D HN 0.207 nan 8.370 nan 0.000 0.436 170 Q N 0.822 120.657 119.800 0.058 0.000 2.135 170 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 170 Q C 1.132 177.148 176.000 0.027 0.000 0.981 170 Q CA 1.311 57.142 55.803 0.046 0.000 0.856 170 Q CB -0.212 28.550 28.738 0.040 0.000 0.902 170 Q HN 0.760 nan 8.270 nan 0.000 0.425 171 D N -0.622 119.789 120.400 0.018 0.000 2.120 171 D HA -0.164 4.476 4.640 0.000 0.000 0.191 171 D C 1.374 177.662 176.300 -0.019 0.000 0.994 171 D CA 2.424 56.424 54.000 0.001 0.000 0.838 171 D CB 0.165 40.963 40.800 -0.002 0.000 0.976 171 D HN 0.217 nan 8.370 nan 0.000 0.447 172 T N 1.951 116.485 114.554 -0.033 0.000 2.531 172 T HA -0.259 4.091 4.350 0.000 0.000 0.261 172 T C 2.214 176.852 174.700 -0.104 0.000 1.141 172 T CA 2.063 64.112 62.100 -0.086 0.000 1.176 172 T CB -0.763 68.037 68.868 -0.113 0.000 0.863 172 T HN 0.264 nan 8.240 nan 0.000 0.424 173 I N 2.321 122.845 120.570 -0.078 0.000 2.091 173 I HA -0.335 3.835 4.170 0.000 0.000 0.240 173 I C 3.082 179.163 176.117 -0.060 0.000 1.046 173 I CA 2.085 63.302 61.300 -0.138 0.000 1.306 173 I CB -1.050 36.947 38.000 -0.005 0.000 1.018 173 I HN 0.537 nan 8.210 nan 0.000 0.404 174 N N -0.040 118.654 118.700 -0.009 0.000 2.364 174 N HA -0.236 4.504 4.740 0.000 0.000 0.183 174 N C 1.831 177.343 175.510 0.003 0.000 1.022 174 N CA 1.627 54.686 53.050 0.015 0.000 0.883 174 N CB -0.519 37.978 38.487 0.018 0.000 0.965 174 N HN 0.568 nan 8.380 nan 0.000 0.438 175 Q N -0.689 119.097 119.800 -0.025 0.000 2.036 175 Q HA 0.215 4.555 4.340 0.000 0.000 0.195 175 Q C 2.174 178.151 176.000 -0.038 0.000 0.971 175 Q CA 0.586 56.373 55.803 -0.027 0.000 0.826 175 Q CB -0.053 28.662 28.738 -0.039 0.000 0.896 175 Q HN 0.627 nan 8.270 nan 0.000 0.449 176 L N 0.793 121.975 121.223 -0.068 0.000 2.137 176 L HA -0.277 4.064 4.340 0.000 0.000 0.213 176 L C 2.219 179.066 176.870 -0.037 0.000 1.085 176 L CA 1.046 55.853 54.840 -0.054 0.000 0.760 176 L CB -0.355 41.671 42.059 -0.055 0.000 0.893 176 L HN 0.303 nan 8.230 nan 0.000 0.434 177 L N -1.235 120.015 121.223 0.046 0.000 2.109 177 L HA -0.174 4.166 4.340 0.000 0.000 0.207 177 L C 2.205 179.087 176.870 0.020 0.000 1.086 177 L CA 0.838 55.744 54.840 0.110 0.000 0.760 177 L CB -0.515 41.632 42.059 0.146 0.000 0.910 177 L HN 0.217 nan 8.230 nan 0.000 0.437 178 D N 0.353 120.753 120.400 -0.000 0.000 2.097 178 D HA -0.204 4.436 4.640 0.000 0.000 0.195 178 D C 2.092 178.365 176.300 -0.045 0.000 0.989 178 D CA 1.446 55.442 54.000 -0.007 0.000 0.827 178 D CB 0.064 40.868 40.800 0.008 0.000 0.966 178 D HN 0.405 nan 8.370 nan 0.000 0.456 179 I N -0.251 120.265 120.570 -0.091 0.000 2.500 179 I HA -0.102 4.068 4.170 0.000 0.000 0.252 179 I C -0.268 175.619 176.117 -0.384 0.000 1.142 179 I CA 0.634 61.873 61.300 -0.101 0.000 1.451 179 I CB -0.005 37.977 38.000 -0.030 0.000 1.093 179 I HN -0.126 nan 8.210 nan 0.000 0.430 180 K N 2.409 122.423 120.400 -0.644 0.000 3.689 180 K HA -0.202 4.118 4.320 0.000 0.000 0.276 180 K C 0.663 176.343 176.600 -1.533 0.000 0.932 180 K CA 0.681 56.247 56.287 -1.201 0.000 0.758 180 K CB -1.757 30.395 32.500 -0.580 0.000 1.500 180 K HN 0.819 nan 8.250 nan 0.000 0.448 181 W N 0.154 120.421 121.300 -1.722 0.000 2.392 181 W HA -0.192 4.468 4.660 0.000 0.000 0.279 181 W C 1.020 176.991 176.519 -0.914 0.000 1.225 181 W CA 1.229 57.450 57.345 -1.873 0.000 1.233 181 W CB -1.152 27.370 29.460 -1.563 0.000 1.122 181 W HN 0.563 nan 8.180 nan 0.000 0.561 182 W N 1.836 122.534 121.300 -1.004 0.000 2.721 182 W HA 0.034 4.694 4.660 0.000 0.000 0.245 182 W C 1.209 177.689 176.519 -0.064 0.000 1.276 182 W CA 0.865 57.861 57.345 -0.581 0.000 1.342 182 W CB -1.617 27.456 29.460 -0.645 0.000 1.135 182 W HN -0.215 nan 8.180 nan 0.000 0.654 183 N N -0.802 117.841 118.700 -0.096 0.000 2.348 183 N HA -0.043 4.697 4.740 0.000 0.000 0.183 183 N C 0.140 175.791 175.510 0.236 0.000 1.094 183 N CA 0.003 53.112 53.050 0.097 0.000 0.885 183 N CB -0.515 37.992 38.487 0.033 0.000 1.065 183 N HN -0.032 nan 8.380 nan 0.000 0.472 184 W N 3.261 124.607 121.300 0.076 0.000 2.480 184 W HA 0.038 4.698 4.660 0.000 0.000 0.337 184 W C -1.885 174.717 176.519 0.138 0.000 1.201 184 W CA -1.289 56.114 57.345 0.097 0.000 1.309 184 W CB -1.154 28.374 29.460 0.113 0.000 1.168 184 W HN 0.006 nan 8.180 nan 0.000 0.566 185 P HA -0.116 nan 4.420 nan 0.000 0.266 185 P C 1.148 178.600 177.300 0.253 0.000 1.193 185 P CA 0.010 63.249 63.100 0.231 0.000 0.770 185 P CB 0.528 32.310 31.700 0.138 0.000 0.836 186 I N 2.292 123.007 120.570 0.241 0.000 2.335 186 I HA -0.266 3.904 4.170 0.000 0.000 0.251 186 I C 1.221 177.433 176.117 0.157 0.000 1.129 186 I CA 1.777 63.218 61.300 0.234 0.000 1.402 186 I CB -0.479 37.668 38.000 0.245 0.000 1.069 186 I HN 0.282 nan 8.210 nan 0.000 0.424 187 D N 0.610 121.081 120.400 0.119 0.000 2.106 187 D HA -0.238 4.402 4.640 0.000 0.000 0.191 187 D C 2.175 178.504 176.300 0.047 0.000 0.997 187 D CA 1.928 55.968 54.000 0.067 0.000 0.834 187 D CB -0.592 40.233 40.800 0.042 0.000 0.956 187 D HN 0.390 nan 8.370 nan 0.000 0.448 188 I N 0.732 121.331 120.570 0.049 0.000 2.394 188 I HA -0.149 4.021 4.170 0.000 0.000 0.251 188 I C 2.508 178.691 176.117 0.109 0.000 1.136 188 I CA 0.525 61.812 61.300 -0.021 0.000 1.425 188 I CB -0.162 37.730 38.000 -0.180 0.000 1.079 188 I HN -0.052 nan 8.210 nan 0.000 0.425 189 I N 0.822 121.541 120.570 0.249 0.000 2.179 189 I HA -0.294 3.876 4.170 0.000 0.000 0.242 189 I C 2.055 178.220 176.117 0.081 0.000 1.088 189 I CA 1.291 62.747 61.300 0.260 0.000 1.357 189 I CB -0.610 37.554 38.000 0.272 0.000 1.051 189 I HN 0.308 nan 8.210 nan 0.000 0.409 190 N N 0.928 119.661 118.700 0.055 0.000 2.205 190 N HA -0.191 4.549 4.740 0.000 0.000 0.186 190 N C 1.670 177.173 175.510 -0.012 0.000 1.015 190 N CA 1.216 54.272 53.050 0.009 0.000 0.862 190 N CB -0.310 38.189 38.487 0.021 0.000 0.986 190 N HN 0.484 nan 8.380 nan 0.000 0.429 191 E N 0.192 120.386 120.200 -0.009 0.000 2.150 191 E HA 0.032 4.382 4.350 0.000 0.000 0.193 191 E C 0.154 176.728 176.600 -0.042 0.000 0.985 191 E CA 0.635 57.015 56.400 -0.034 0.000 0.814 191 E CB 0.082 29.748 29.700 -0.057 0.000 0.752 191 E HN 0.386 nan 8.360 nan 0.000 0.466 192 N N 0.278 118.961 118.700 -0.028 0.000 2.480 192 N HA 0.169 4.909 4.740 0.000 0.000 0.281 192 N C 0.807 176.255 175.510 -0.103 0.000 1.381 192 N CA 0.030 53.056 53.050 -0.039 0.000 0.903 192 N CB 0.855 39.358 38.487 0.025 0.000 1.274 192 N HN 0.113 nan 8.380 nan 0.000 0.505 193 I N 0.854 121.350 120.570 -0.123 0.000 2.142 193 I HA -0.259 3.911 4.170 0.000 0.000 0.240 193 I C 1.092 177.090 176.117 -0.199 0.000 1.078 193 I CA 1.739 62.923 61.300 -0.195 0.000 1.343 193 I CB 0.010 37.922 38.000 -0.148 0.000 1.046 193 I HN 0.041 nan 8.210 nan 0.000 0.405 194 D N 1.075 121.394 120.400 -0.136 0.000 2.263 194 D HA -0.152 4.488 4.640 0.000 0.000 0.208 194 D C 2.143 178.363 176.300 -0.133 0.000 0.971 194 D CA 1.222 55.149 54.000 -0.121 0.000 0.867 194 D CB -0.128 40.621 40.800 -0.086 0.000 0.929 194 D HN 0.311 nan 8.370 nan 0.000 0.492 195 K N 0.595 120.910 120.400 -0.141 0.000 2.444 195 K HA 0.180 4.500 4.320 0.000 0.000 0.193 195 K C 1.494 177.957 176.600 -0.229 0.000 1.024 195 K CA 0.258 56.459 56.287 -0.142 0.000 1.077 195 K CB -0.557 31.889 32.500 -0.090 0.000 0.833 195 K HN 0.265 nan 8.250 nan 0.000 0.517 196 I N -0.564 119.807 120.570 -0.332 0.000 3.708 196 I HA 0.111 4.281 4.170 0.000 0.000 0.302 196 I C 1.430 177.319 176.117 -0.380 0.000 1.255 196 I CA 0.312 61.276 61.300 -0.561 0.000 1.362 196 I CB 0.380 37.776 38.000 -1.006 0.000 1.100 196 I HN 0.108 nan 8.210 nan 0.000 0.434 197 L N 1.232 122.306 121.223 -0.250 0.000 2.592 197 L HA 0.057 4.397 4.340 0.000 0.000 0.227 197 L C 0.879 177.691 176.870 -0.096 0.000 1.127 197 L CA 0.386 55.139 54.840 -0.145 0.000 0.884 197 L CB -0.288 41.696 42.059 -0.123 0.000 1.065 197 L HN 0.300 nan 8.230 nan 0.000 0.457 198 D N -2.163 118.160 120.400 -0.128 0.000 2.530 198 D HA -0.047 4.593 4.640 0.000 0.000 0.253 198 D C 0.288 176.485 176.300 -0.172 0.000 1.338 198 D CA -0.430 53.501 54.000 -0.115 0.000 0.806 198 D CB -0.417 40.328 40.800 -0.092 0.000 1.160 198 D HN 0.140 nan 8.370 nan 0.000 0.514 199 N N -0.375 118.200 118.700 -0.207 0.000 2.815 199 N HA -0.191 4.549 4.740 0.000 0.000 0.248 199 N C 0.089 175.476 175.510 -0.205 0.000 1.110 199 N CA 0.643 53.533 53.050 -0.267 0.000 0.699 199 N CB -0.913 37.287 38.487 -0.478 0.000 1.040 199 N HN 0.341 nan 8.380 nan 0.000 0.555 200 S N -0.827 114.782 115.700 -0.152 0.000 2.505 200 S HA 0.100 4.570 4.470 0.000 0.000 0.216 200 S C 1.461 176.017 174.600 -0.072 0.000 1.018 200 S CA -0.029 58.107 58.200 -0.107 0.000 0.911 200 S CB -0.260 62.886 63.200 -0.089 0.000 0.818 200 S HN 0.490 nan 8.310 nan 0.000 0.497 201 I N 1.506 122.035 120.570 -0.068 0.000 3.384 201 I HA 0.174 4.344 4.170 0.000 0.000 0.310 201 I C 0.710 176.848 176.117 0.036 0.000 1.279 201 I CA -0.000 61.311 61.300 0.019 0.000 1.283 201 I CB -0.984 37.054 38.000 0.063 0.000 1.011 201 I HN 0.408 nan 8.210 nan 0.000 0.566 202 I N 0.000 120.557 120.570 -0.022 0.000 2.984 202 I HA 0.000 4.170 4.170 0.000 0.000 0.288 202 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 202 I CB 0.000 37.957 38.000 -0.071 0.000 1.214 202 I HN 0.000 nan 8.210 nan 0.000 0.494