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_Y DATA FIRST_RESID 2 DATA SEQUENCE GPNPXKXYPI EGNKSVQFIK PILEKLENVE VGEYSYYDSK NGETFDKQIL DATA SEQUENCE YHYPILNDKL KIGKFCSIGP GVTIIXNGAN HRXDGSTYPF NLFGNGWEKH DATA SEQUENCE XPKLDQLPIK GDTIIGNDVW IGKDVVIXPG VKIGDGAIVA ANSVVVKDIA DATA SEQUENCE PYXLAGGNPA NEIKQRFDQD TINQLLDIKW WNWPIDXINE 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 0.000 175.010 174.900 0.183 0.000 0.946 2 G CA 0.000 45.176 45.100 0.126 0.000 0.502 3 P HA 0.410 nan 4.420 nan 0.000 0.277 3 P C -0.989 176.431 177.300 0.200 0.000 1.271 3 P CA -0.540 62.707 63.100 0.244 0.000 0.795 3 P CB 0.786 32.696 31.700 0.350 0.000 1.101 4 N N 1.220 119.978 118.700 0.096 0.000 2.415 4 N HA 0.171 4.911 4.740 -0.000 0.000 0.246 4 N C -2.019 173.359 175.510 -0.220 0.000 1.078 4 N CA -1.495 51.540 53.050 -0.024 0.000 0.942 4 N CB 0.101 38.589 38.487 0.003 0.000 1.140 4 N HN 0.170 nan 8.380 nan 0.000 0.501 10 P HA -0.008 nan 4.420 nan 0.000 0.218 10 P C 0.236 177.583 177.300 0.078 0.000 1.152 10 P CA 1.138 64.314 63.100 0.126 0.000 0.826 10 P CB 1.130 32.931 31.700 0.169 0.000 0.790 11 I N 1.203 121.788 120.570 0.025 0.000 2.342 11 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 11 I C 1.646 177.777 176.117 0.024 0.000 1.010 11 I CA -0.290 61.019 61.300 0.014 0.000 1.308 11 I CB 1.095 39.078 38.000 -0.028 0.000 1.400 11 I HN -0.193 nan 8.210 nan 0.000 0.488 12 E N 4.451 124.664 120.200 0.021 0.000 2.216 12 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 12 E C 1.949 178.542 176.600 -0.011 0.000 0.988 12 E CA 0.895 57.302 56.400 0.011 0.000 0.834 12 E CB 0.090 29.799 29.700 0.015 0.000 0.772 12 E HN 0.947 nan 8.360 nan 0.000 0.479 13 G N 1.540 110.333 108.800 -0.012 0.000 2.408 13 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 13 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 13 G C 1.202 176.084 174.900 -0.030 0.000 1.156 13 G CA 0.164 45.252 45.100 -0.020 0.000 0.793 13 G HN 0.111 nan 8.290 nan 0.000 0.535 14 N N 0.165 118.847 118.700 -0.031 0.000 2.806 14 N HA 0.174 4.914 4.740 -0.000 0.000 0.315 14 N C 1.161 176.650 175.510 -0.036 0.000 1.738 14 N CA -0.322 52.708 53.050 -0.034 0.000 0.993 14 N CB 0.158 38.625 38.487 -0.033 0.000 1.324 14 N HN 0.005 nan 8.380 nan 0.000 0.493 15 K N -0.600 119.757 120.400 -0.072 0.000 2.520 15 K HA -0.123 4.197 4.320 -0.000 0.000 0.198 15 K C 1.210 177.772 176.600 -0.064 0.000 1.045 15 K CA 0.515 56.715 56.287 -0.146 0.000 0.934 15 K CB 0.104 32.453 32.500 -0.251 0.000 0.766 15 K HN 0.244 nan 8.250 nan 0.000 0.483 16 S N 0.320 116.007 115.700 -0.023 0.000 2.399 16 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 16 S C 0.690 175.318 174.600 0.047 0.000 1.022 16 S CA 0.380 58.580 58.200 0.000 0.000 0.983 16 S CB 0.222 63.404 63.200 -0.029 0.000 0.803 16 S HN 0.000 nan 8.310 nan 0.000 0.480 17 V N 2.415 122.362 119.914 0.056 0.000 2.488 17 V HA 0.310 4.430 4.120 -0.000 0.000 0.277 17 V C -0.240 175.914 176.094 0.100 0.000 1.046 17 V CA 0.049 62.377 62.300 0.048 0.000 0.986 17 V CB 1.133 32.917 31.823 -0.065 0.000 0.989 17 V HN 0.382 nan 8.190 nan 0.000 0.475 18 Q N 3.736 123.576 119.800 0.065 0.000 2.323 18 Q HA 0.515 4.855 4.340 -0.000 0.000 0.271 18 Q C -1.235 174.717 176.000 -0.080 0.000 1.048 18 Q CA -0.429 55.366 55.803 -0.013 0.000 0.792 18 Q CB 2.668 31.478 28.738 0.119 0.000 1.280 18 Q HN 0.659 nan 8.270 nan 0.000 0.441 19 F N 3.058 123.006 119.950 -0.003 0.000 2.438 19 F HA 0.148 4.675 4.527 -0.000 0.000 0.356 19 F C 1.611 177.358 175.800 -0.088 0.000 1.099 19 F CA -0.429 57.551 58.000 -0.035 0.000 1.185 19 F CB 0.672 39.612 39.000 -0.100 0.000 1.115 19 F HN 0.633 nan 8.300 nan 0.000 0.526 20 I N 0.974 121.606 120.570 0.104 0.000 3.226 20 I HA -0.047 4.123 4.170 -0.000 0.000 0.277 20 I C 2.103 178.227 176.117 0.011 0.000 1.243 20 I CA 0.728 62.037 61.300 0.016 0.000 1.459 20 I CB -0.211 37.725 38.000 -0.106 0.000 1.093 20 I HN 0.643 nan 8.210 nan 0.000 0.453 21 K N 2.281 122.675 120.400 -0.010 0.000 2.057 21 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 21 K C -0.654 175.918 176.600 -0.047 0.000 1.049 21 K CA 1.772 58.031 56.287 -0.048 0.000 0.931 21 K CB -0.828 31.609 32.500 -0.104 0.000 0.714 21 K HN 0.304 nan 8.250 nan 0.000 0.440 22 P HA -0.067 nan 4.420 nan 0.000 0.225 22 P C 1.164 178.433 177.300 -0.052 0.000 1.156 22 P CA 0.796 63.862 63.100 -0.057 0.000 0.787 22 P CB 0.103 31.762 31.700 -0.067 0.000 0.802 23 I N -0.647 119.897 120.570 -0.043 0.000 2.188 23 I HA -0.115 4.055 4.170 -0.000 0.000 0.237 23 I C 2.057 178.170 176.117 -0.008 0.000 1.073 23 I CA 1.402 62.684 61.300 -0.030 0.000 1.359 23 I CB -1.127 36.873 38.000 0.001 0.000 1.083 23 I HN -0.078 nan 8.210 nan 0.000 0.412 24 L N 0.533 121.763 121.223 0.012 0.000 2.622 24 L HA -0.097 4.243 4.340 -0.000 0.000 0.233 24 L C 2.026 178.879 176.870 -0.029 0.000 1.156 24 L CA 0.211 55.050 54.840 -0.001 0.000 0.866 24 L CB -0.539 41.541 42.059 0.034 0.000 0.980 24 L HN 0.186 nan 8.230 nan 0.000 0.448 25 E N 1.267 121.449 120.200 -0.029 0.000 2.265 25 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 25 E C 2.402 178.980 176.600 -0.038 0.000 0.996 25 E CA 1.475 57.854 56.400 -0.035 0.000 0.832 25 E CB -0.076 29.602 29.700 -0.036 0.000 0.756 25 E HN 0.427 nan 8.360 nan 0.000 0.491 26 K N 0.210 120.587 120.400 -0.038 0.000 2.360 26 K HA -0.018 4.302 4.320 -0.000 0.000 0.201 26 K C 0.956 177.524 176.600 -0.054 0.000 1.046 26 K CA 1.047 57.310 56.287 -0.039 0.000 0.945 26 K CB -0.774 31.705 32.500 -0.035 0.000 0.750 26 K HN 0.147 nan 8.250 nan 0.000 0.464 27 L N 1.046 122.225 121.223 -0.072 0.000 2.379 27 L HA 0.306 4.646 4.340 -0.000 0.000 0.269 27 L C -0.020 176.782 176.870 -0.113 0.000 1.084 27 L CA -0.884 53.888 54.840 -0.112 0.000 0.802 27 L CB 1.723 43.690 42.059 -0.154 0.000 1.175 27 L HN 0.343 nan 8.230 nan 0.000 0.448 28 E N 1.817 121.933 120.200 -0.140 0.000 2.283 28 E HA 0.131 4.481 4.350 -0.000 0.000 0.278 28 E C -0.266 176.251 176.600 -0.140 0.000 1.027 28 E CA -0.352 55.986 56.400 -0.103 0.000 0.843 28 E CB 0.511 30.173 29.700 -0.064 0.000 1.062 28 E HN 0.478 nan 8.360 nan 0.000 0.401 29 N N 0.307 118.981 118.700 -0.044 0.000 2.741 29 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 29 N C -1.160 174.369 175.510 0.033 0.000 1.112 29 N CA 0.632 53.701 53.050 0.032 0.000 0.750 29 N CB -1.250 37.336 38.487 0.164 0.000 1.119 29 N HN 0.156 nan 8.380 nan 0.000 0.561 30 V N 0.320 120.202 119.914 -0.052 0.000 2.472 30 V HA 0.419 4.539 4.120 -0.000 0.000 0.290 30 V C 0.549 176.638 176.094 -0.007 0.000 1.037 30 V CA -0.490 61.798 62.300 -0.021 0.000 0.908 30 V CB 2.478 34.258 31.823 -0.071 0.000 0.985 30 V HN 0.060 nan 8.190 nan 0.000 0.454 31 E N 3.163 123.367 120.200 0.007 0.000 2.460 31 E HA 0.476 4.826 4.350 -0.000 0.000 0.249 31 E C -1.615 174.977 176.600 -0.012 0.000 0.962 31 E CA -0.250 56.147 56.400 -0.005 0.000 0.787 31 E CB 1.962 31.662 29.700 -0.001 0.000 1.341 31 E HN 0.620 nan 8.360 nan 0.000 0.407 32 V N 0.817 120.718 119.914 -0.023 0.000 2.495 32 V HA 0.829 4.949 4.120 -0.000 0.000 0.298 32 V C 0.570 176.626 176.094 -0.062 0.000 1.031 32 V CA -0.829 61.450 62.300 -0.035 0.000 0.871 32 V CB 1.553 33.364 31.823 -0.019 0.000 0.988 32 V HN 0.504 nan 8.190 nan 0.000 0.432 33 G N 2.725 111.477 108.800 -0.081 0.000 2.522 33 G HA2 0.577 4.537 3.960 -0.000 0.000 0.304 33 G HA3 0.577 4.537 3.960 -0.000 0.000 0.304 33 G C -0.301 174.504 174.900 -0.159 0.000 1.210 33 G CA -0.623 44.415 45.100 -0.104 0.000 0.960 33 G HN 0.872 nan 8.290 nan 0.000 0.497 34 E N -0.436 119.641 120.200 -0.204 0.000 2.289 34 E HA 0.188 4.538 4.350 -0.000 0.000 0.278 34 E C -0.743 175.579 176.600 -0.463 0.000 1.032 34 E CA -0.623 55.554 56.400 -0.372 0.000 0.854 34 E CB 1.037 30.517 29.700 -0.367 0.000 1.046 34 E HN 0.672 nan 8.360 nan 0.000 0.409 35 Y N -0.733 119.203 120.300 -0.608 0.000 4.911 35 Y HA -0.253 4.297 4.550 -0.000 0.000 0.278 35 Y C 0.477 176.352 175.900 -0.040 0.000 0.869 35 Y CA 0.717 58.414 58.100 -0.672 0.000 1.736 35 Y CB -1.347 36.497 38.460 -1.026 0.000 1.151 35 Y HN 0.413 nan 8.280 nan 0.000 0.489 36 S N 0.933 116.690 115.700 0.095 0.000 2.562 36 S HA 0.416 4.886 4.470 -0.000 0.000 0.281 36 S C -0.498 174.349 174.600 0.411 0.000 1.333 36 S CA 0.236 58.563 58.200 0.212 0.000 1.052 36 S CB 0.411 63.620 63.200 0.014 0.000 0.884 36 S HN 0.321 nan 8.310 nan 0.000 0.506 37 Y N 0.896 121.274 120.300 0.130 0.000 2.588 37 Y HA 0.733 5.283 4.550 -0.000 0.000 0.343 37 Y C -1.466 174.424 175.900 -0.018 0.000 1.065 37 Y CA -1.571 56.544 58.100 0.025 0.000 1.038 37 Y CB 0.890 39.282 38.460 -0.113 0.000 1.297 37 Y HN 0.541 nan 8.280 nan 0.000 0.467 38 Y N 2.100 122.258 120.300 -0.237 0.000 2.446 38 Y HA 0.503 5.053 4.550 -0.000 0.000 0.345 38 Y C -1.417 174.461 175.900 -0.037 0.000 0.984 38 Y CA -1.484 56.434 58.100 -0.303 0.000 1.058 38 Y CB 1.785 40.053 38.460 -0.319 0.000 1.220 38 Y HN 0.844 nan 8.280 nan 0.000 0.455 39 D N 3.559 123.573 120.400 -0.644 0.000 2.414 39 D HA 0.230 4.870 4.640 -0.000 0.000 0.232 39 D C -1.040 174.756 176.300 -0.839 0.000 1.070 39 D CA -0.151 53.567 54.000 -0.471 0.000 0.839 39 D CB 1.134 41.839 40.800 -0.158 0.000 1.079 39 D HN 0.599 nan 8.370 nan 0.000 0.521 40 S N 3.435 118.811 115.700 -0.540 0.000 2.455 40 S HA 0.062 4.532 4.470 -0.000 0.000 0.278 40 S C 1.375 175.894 174.600 -0.136 0.000 1.216 40 S CA -0.784 57.216 58.200 -0.332 0.000 1.055 40 S CB 2.152 65.374 63.200 0.037 0.000 0.939 40 S HN 0.518 nan 8.310 nan 0.000 0.494 41 K N 2.433 122.795 120.400 -0.064 0.000 2.189 41 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 41 K C 0.708 177.313 176.600 0.008 0.000 1.046 41 K CA 1.681 57.965 56.287 -0.004 0.000 0.928 41 K CB -0.020 32.511 32.500 0.051 0.000 0.720 41 K HN 0.664 nan 8.250 nan 0.000 0.458 42 N N -2.656 116.060 118.700 0.027 0.000 1.952 42 N HA 0.032 4.772 4.740 -0.000 0.000 0.231 42 N C 0.392 175.921 175.510 0.032 0.000 1.378 42 N CA 0.984 54.052 53.050 0.030 0.000 0.828 42 N CB 1.598 40.111 38.487 0.043 0.000 1.097 42 N HN 0.334 nan 8.380 nan 0.000 0.476 43 G N 1.290 110.120 108.800 0.051 0.000 2.205 43 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.180 43 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.180 43 G C -0.316 174.647 174.900 0.105 0.000 1.004 43 G CA 0.151 45.285 45.100 0.056 0.000 0.670 43 G HN 0.370 nan 8.290 nan 0.000 0.496 44 E N 2.531 122.814 120.200 0.139 0.000 2.324 44 E HA 0.385 4.735 4.350 -0.000 0.000 0.271 44 E C 0.656 177.416 176.600 0.266 0.000 1.028 44 E CA 0.490 56.988 56.400 0.162 0.000 0.890 44 E CB 0.262 30.047 29.700 0.142 0.000 1.004 44 E HN 0.564 nan 8.360 nan 0.000 0.431 45 T N 1.114 115.794 114.554 0.210 0.000 2.802 45 T HA 0.053 4.403 4.350 -0.000 0.000 0.305 45 T C 0.728 175.523 174.700 0.158 0.000 1.053 45 T CA -0.536 61.709 62.100 0.242 0.000 1.058 45 T CB 0.287 69.257 68.868 0.170 0.000 0.988 45 T HN 0.476 nan 8.240 nan 0.000 0.539 46 F N 1.770 121.674 119.950 -0.076 0.000 2.325 46 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 46 F C 2.204 177.855 175.800 -0.249 0.000 1.090 46 F CA 1.237 59.000 58.000 -0.394 0.000 1.392 46 F CB -0.522 38.201 39.000 -0.461 0.000 1.053 46 F HN 0.775 nan 8.300 nan 0.000 0.521 47 D N -0.074 120.235 120.400 -0.151 0.000 2.239 47 D HA -0.248 4.392 4.640 -0.000 0.000 0.202 47 D C 1.400 177.538 176.300 -0.269 0.000 0.993 47 D CA 1.114 54.993 54.000 -0.203 0.000 0.874 47 D CB -0.544 40.200 40.800 -0.093 0.000 0.922 47 D HN 0.264 nan 8.370 nan 0.000 0.464 48 K N -0.157 120.099 120.400 -0.240 0.000 2.366 48 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 48 K C 1.934 178.363 176.600 -0.286 0.000 1.044 48 K CA 0.397 56.563 56.287 -0.201 0.000 0.973 48 K CB 0.026 32.466 32.500 -0.100 0.000 0.767 48 K HN 0.266 nan 8.250 nan 0.000 0.475 49 Q N 0.137 119.635 119.800 -0.503 0.000 2.425 49 Q HA 0.184 4.524 4.340 -0.000 0.000 0.204 49 Q C 0.598 176.279 176.000 -0.531 0.000 0.933 49 Q CA 0.192 55.660 55.803 -0.559 0.000 0.939 49 Q CB 0.452 28.636 28.738 -0.924 0.000 1.044 49 Q HN 0.291 nan 8.270 nan 0.000 0.513 50 I N 2.125 122.391 120.570 -0.506 0.000 2.297 50 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 50 I C -0.519 175.464 176.117 -0.223 0.000 1.033 50 I CA -0.279 60.825 61.300 -0.327 0.000 1.253 50 I CB 0.569 38.391 38.000 -0.296 0.000 1.396 50 I HN -0.124 nan 8.210 nan 0.000 0.476 51 L N 7.082 128.214 121.223 -0.151 0.000 2.346 51 L HA 0.395 4.735 4.340 -0.000 0.000 0.276 51 L C -0.473 176.338 176.870 -0.098 0.000 1.006 51 L CA -0.769 53.955 54.840 -0.194 0.000 0.817 51 L CB 1.133 43.138 42.059 -0.090 0.000 1.272 51 L HN 0.563 nan 8.230 nan 0.000 0.421 52 Y N -0.144 119.980 120.300 -0.293 0.000 4.569 52 Y HA -0.285 4.265 4.550 -0.000 0.000 0.237 52 Y C 0.499 175.917 175.900 -0.804 0.000 1.090 52 Y CA 0.338 58.084 58.100 -0.590 0.000 2.052 52 Y CB -2.109 36.155 38.460 -0.326 0.000 1.621 52 Y HN 0.633 nan 8.280 nan 0.000 0.682 53 H N 0.574 119.332 119.070 -0.520 0.000 2.911 53 H HA 0.404 4.960 4.556 -0.000 0.000 0.273 53 H C -0.691 174.462 175.328 -0.293 0.000 1.157 53 H CA -0.594 55.252 56.048 -0.337 0.000 1.402 53 H CB 0.187 29.840 29.762 -0.183 0.000 1.463 53 H HN 0.105 nan 8.280 nan 0.000 0.475 54 Y N 5.654 126.063 120.300 0.183 0.000 2.331 54 Y HA 0.209 4.759 4.550 -0.000 0.000 0.338 54 Y C -1.562 174.423 175.900 0.143 0.000 0.992 54 Y CA -3.179 54.998 58.100 0.129 0.000 1.121 54 Y CB 1.138 39.635 38.460 0.061 0.000 1.184 54 Y HN 0.636 nan 8.280 nan 0.000 0.469 55 P HA -0.252 nan 4.420 nan 0.000 0.216 55 P C 1.867 179.243 177.300 0.127 0.000 1.157 55 P CA 1.546 64.747 63.100 0.168 0.000 0.880 55 P CB 0.318 32.082 31.700 0.106 0.000 0.791 56 I N -1.394 119.247 120.570 0.119 0.000 2.248 56 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 56 I C 1.893 178.051 176.117 0.068 0.000 1.107 56 I CA 1.545 62.885 61.300 0.066 0.000 1.373 56 I CB -0.320 37.695 38.000 0.024 0.000 1.055 56 I HN -0.145 nan 8.210 nan 0.000 0.418 57 L N -0.033 121.251 121.223 0.102 0.000 2.492 57 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 57 L C 1.174 178.068 176.870 0.039 0.000 1.132 57 L CA 0.299 55.179 54.840 0.066 0.000 0.850 57 L CB -0.602 41.502 42.059 0.076 0.000 0.966 57 L HN 0.350 nan 8.230 nan 0.000 0.454 58 N N 1.984 120.719 118.700 0.060 0.000 2.701 58 N HA -0.171 4.569 4.740 -0.000 0.000 0.252 58 N C -0.636 174.883 175.510 0.016 0.000 1.002 58 N CA 0.845 53.926 53.050 0.052 0.000 0.758 58 N CB -0.540 37.971 38.487 0.041 0.000 0.937 58 N HN 0.519 nan 8.380 nan 0.000 0.538 59 D N -0.708 119.669 120.400 -0.039 0.000 2.264 59 D HA 0.519 5.159 4.640 -0.000 0.000 0.249 59 D C 0.444 176.666 176.300 -0.130 0.000 1.070 59 D CA -0.131 53.807 54.000 -0.103 0.000 0.912 59 D CB 1.152 41.850 40.800 -0.169 0.000 1.193 59 D HN 0.427 nan 8.370 nan 0.000 0.427 60 K N 0.356 120.717 120.400 -0.065 0.000 2.295 60 K HA 0.691 5.011 4.320 -0.000 0.000 0.239 60 K C -1.046 175.573 176.600 0.031 0.000 0.991 60 K CA -1.022 55.288 56.287 0.038 0.000 0.845 60 K CB 1.456 33.983 32.500 0.046 0.000 1.197 60 K HN 0.583 nan 8.250 nan 0.000 0.441 61 L N -0.526 120.770 121.223 0.122 0.000 2.410 61 L HA 0.848 5.188 4.340 -0.000 0.000 0.270 61 L C -0.270 176.630 176.870 0.050 0.000 0.983 61 L CA -0.280 54.608 54.840 0.079 0.000 0.822 61 L CB 1.798 43.936 42.059 0.132 0.000 1.285 61 L HN 0.983 nan 8.230 nan 0.000 0.409 62 K N 5.558 125.969 120.400 0.019 0.000 2.397 62 K HA 0.866 5.186 4.320 -0.000 0.000 0.253 62 K C -1.385 175.206 176.600 -0.015 0.000 0.932 62 K CA -0.196 56.091 56.287 0.000 0.000 0.795 62 K CB 1.528 34.022 32.500 -0.010 0.000 1.159 62 K HN 0.694 nan 8.250 nan 0.000 0.424 63 I N 2.004 122.559 120.570 -0.026 0.000 2.647 63 I HA 0.555 4.725 4.170 -0.000 0.000 0.295 63 I C 0.990 177.058 176.117 -0.083 0.000 1.078 63 I CA -1.244 60.026 61.300 -0.050 0.000 1.048 63 I CB 2.614 40.596 38.000 -0.029 0.000 1.239 63 I HN 0.826 nan 8.210 nan 0.000 0.421 64 G N 4.438 113.162 108.800 -0.127 0.000 2.546 64 G HA2 0.394 4.354 3.960 -0.000 0.000 0.239 64 G HA3 0.394 4.354 3.960 -0.000 0.000 0.239 64 G C -0.465 174.339 174.900 -0.160 0.000 1.476 64 G CA -0.420 44.575 45.100 -0.176 0.000 1.064 64 G HN 0.557 nan 8.290 nan 0.000 0.561 65 K N -1.331 118.953 120.400 -0.194 0.000 2.156 65 K HA 0.506 4.825 4.320 -0.000 0.000 0.254 65 K C -0.964 175.624 176.600 -0.020 0.000 0.950 65 K CA -0.698 55.494 56.287 -0.160 0.000 0.849 65 K CB 1.499 33.960 32.500 -0.064 0.000 1.100 65 K HN 0.266 nan 8.250 nan 0.000 0.434 66 F N -0.883 119.118 119.950 0.087 0.000 3.074 66 F HA -0.281 4.246 4.527 -0.000 0.000 0.287 66 F C -0.154 175.707 175.800 0.103 0.000 0.932 66 F CA -0.234 57.867 58.000 0.167 0.000 0.995 66 F CB -2.138 36.976 39.000 0.191 0.000 0.966 66 F HN 0.407 nan 8.300 nan 0.000 0.721 67 C N 0.409 119.800 119.300 0.152 0.000 2.398 67 C HA 0.722 5.182 4.460 -0.000 0.000 0.364 67 C C 0.812 175.869 174.990 0.111 0.000 1.219 67 C CA -0.355 58.716 59.018 0.088 0.000 2.312 67 C CB 1.579 29.306 27.740 -0.021 0.000 2.428 67 C HN 0.475 nan 8.230 nan 0.000 0.564 68 S N 2.143 117.890 115.700 0.078 0.000 2.605 68 S HA 0.652 5.122 4.470 -0.000 0.000 0.308 68 S C -0.867 173.707 174.600 -0.042 0.000 1.113 68 S CA -0.280 57.874 58.200 -0.077 0.000 1.049 68 S CB 0.529 63.810 63.200 0.135 0.000 1.001 68 S HN 0.524 nan 8.310 nan 0.000 0.480 69 I N 2.436 122.831 120.570 -0.292 0.000 2.447 69 I HA 0.484 4.654 4.170 -0.000 0.000 0.287 69 I C 0.750 176.851 176.117 -0.027 0.000 1.023 69 I CA -0.736 60.508 61.300 -0.093 0.000 1.083 69 I CB 1.902 39.808 38.000 -0.156 0.000 1.245 69 I HN 0.714 nan 8.210 nan 0.000 0.434 70 G N 5.777 114.619 108.800 0.071 0.000 2.557 70 G HA2 0.489 4.449 3.960 -0.000 0.000 0.292 70 G HA3 0.489 4.449 3.960 -0.000 0.000 0.292 70 G C -2.794 172.147 174.900 0.069 0.000 1.237 70 G CA -1.404 43.726 45.100 0.051 0.000 0.978 70 G HN 0.291 nan 8.290 nan 0.000 0.498 71 P HA 0.193 nan 4.420 nan 0.000 0.262 71 P C 0.753 178.134 177.300 0.135 0.000 1.199 71 P CA 1.502 64.597 63.100 -0.007 0.000 0.763 71 P CB 0.825 32.511 31.700 -0.023 0.000 0.790 72 G N 1.689 110.650 108.800 0.267 0.000 2.141 72 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 72 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 72 G C 0.144 175.149 174.900 0.176 0.000 0.982 72 G CA -0.362 44.857 45.100 0.199 0.000 0.662 72 G HN 0.517 nan 8.290 nan 0.000 0.527 73 V N 1.999 122.072 119.914 0.266 0.000 2.655 73 V HA 0.506 4.626 4.120 -0.000 0.000 0.300 73 V C 1.110 177.258 176.094 0.090 0.000 1.044 73 V CA 1.002 63.413 62.300 0.184 0.000 1.095 73 V CB 1.129 33.108 31.823 0.260 0.000 0.952 73 V HN 0.772 nan 8.190 nan 0.000 0.485 74 T N 3.543 118.112 114.554 0.025 0.000 2.887 74 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 74 T C -0.745 173.932 174.700 -0.040 0.000 1.021 74 T CA -0.653 61.418 62.100 -0.048 0.000 1.000 74 T CB 1.688 70.541 68.868 -0.025 0.000 1.034 74 T HN 0.303 nan 8.240 nan 0.000 0.467 75 I N 3.431 123.949 120.570 -0.087 0.000 2.382 75 I HA 0.353 4.523 4.170 -0.000 0.000 0.286 75 I C -0.340 175.757 176.117 -0.033 0.000 1.002 75 I CA -1.076 60.195 61.300 -0.049 0.000 1.135 75 I CB 1.128 39.099 38.000 -0.049 0.000 1.288 75 I HN 0.473 nan 8.210 nan 0.000 0.448 79 G N 0.991 109.786 108.800 -0.009 0.000 2.842 79 G HA2 0.088 4.048 3.960 -0.000 0.000 0.203 79 G HA3 0.088 4.048 3.960 -0.000 0.000 0.203 79 G C 0.940 175.929 174.900 0.148 0.000 1.172 79 G CA 1.011 46.235 45.100 0.207 0.000 0.843 79 G HN 0.392 nan 8.290 nan 0.000 0.516 80 A N -0.394 122.359 122.820 -0.111 0.000 2.379 80 A HA 0.343 4.663 4.320 -0.000 0.000 0.236 80 A C 0.666 178.129 177.584 -0.202 0.000 1.272 80 A CA -0.321 51.444 52.037 -0.452 0.000 0.886 80 A CB 0.227 18.862 19.000 -0.607 0.000 0.962 80 A HN 0.245 nan 8.150 nan 0.000 0.504 81 N N 0.107 118.791 118.700 -0.026 0.000 2.295 81 N HA 0.261 5.001 4.740 -0.000 0.000 0.293 81 N C -1.261 174.330 175.510 0.135 0.000 1.040 81 N CA -0.385 52.693 53.050 0.045 0.000 0.840 81 N CB 1.028 39.515 38.487 0.000 0.000 1.468 81 N HN 0.428 nan 8.380 nan 0.000 0.478 82 H N 0.620 119.664 119.070 -0.044 0.000 2.615 82 H HA 0.109 4.665 4.556 -0.000 0.000 0.363 82 H C 0.864 176.187 175.328 -0.010 0.000 1.148 82 H CA -0.178 55.855 56.048 -0.025 0.000 1.401 82 H CB 1.923 31.668 29.762 -0.028 0.000 1.461 82 H HN 0.415 nan 8.280 nan 0.000 0.588 86 G N 1.036 109.861 108.800 0.041 0.000 3.340 86 G HA2 0.425 4.385 3.960 -0.000 0.000 0.176 86 G HA3 0.425 4.385 3.960 -0.000 0.000 0.176 86 G C -0.823 174.113 174.900 0.060 0.000 1.103 86 G CA 0.162 45.289 45.100 0.045 0.000 0.779 86 G HN 0.148 nan 8.290 nan 0.000 0.673 87 S N -0.611 115.143 115.700 0.089 0.000 2.593 87 S HA 0.350 4.820 4.470 -0.000 0.000 0.269 87 S C 1.804 176.484 174.600 0.132 0.000 1.334 87 S CA 0.713 58.980 58.200 0.113 0.000 1.015 87 S CB 0.981 64.283 63.200 0.171 0.000 0.912 87 S HN 0.913 nan 8.310 nan 0.000 0.541 88 T N 1.469 116.102 114.554 0.132 0.000 3.054 88 T HA 0.050 4.400 4.350 -0.000 0.000 0.259 88 T C 0.792 175.653 174.700 0.268 0.000 1.092 88 T CA 0.108 62.324 62.100 0.193 0.000 1.121 88 T CB -0.636 68.295 68.868 0.104 0.000 0.912 88 T HN 0.642 nan 8.240 nan 0.000 0.489 89 Y N 4.884 125.184 120.300 -0.001 0.000 2.846 89 Y HA 0.124 4.674 4.550 -0.000 0.000 0.352 89 Y C -1.956 173.840 175.900 -0.174 0.000 1.298 89 Y CA -2.438 55.548 58.100 -0.189 0.000 1.634 89 Y CB 0.432 38.483 38.460 -0.683 0.000 1.214 89 Y HN 0.145 nan 8.280 nan 0.000 0.529 90 P HA -0.075 nan 4.420 nan 0.000 0.251 90 P C 0.527 177.741 177.300 -0.143 0.000 1.624 90 P CA 0.677 63.587 63.100 -0.316 0.000 0.907 90 P CB -0.813 30.620 31.700 -0.444 0.000 1.867 91 F N 1.804 121.751 119.950 -0.004 0.000 2.106 91 F HA -0.358 4.169 4.527 -0.000 0.000 0.299 91 F C 2.373 178.369 175.800 0.327 0.000 1.082 91 F CA 1.932 60.006 58.000 0.123 0.000 1.244 91 F CB -0.936 37.916 39.000 -0.247 0.000 0.997 91 F HN 0.236 nan 8.300 nan 0.000 0.486 92 N N 1.274 120.186 118.700 0.354 0.000 2.192 92 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 92 N C 1.442 177.068 175.510 0.193 0.000 1.013 92 N CA 1.730 54.944 53.050 0.273 0.000 0.863 92 N CB -1.040 37.529 38.487 0.138 0.000 0.990 92 N HN 0.387 nan 8.380 nan 0.000 0.430 93 L N -1.351 119.904 121.223 0.053 0.000 2.552 93 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 93 L C 1.073 177.749 176.870 -0.323 0.000 1.146 93 L CA 0.345 55.056 54.840 -0.216 0.000 0.858 93 L CB -0.300 41.487 42.059 -0.452 0.000 0.969 93 L HN -0.015 nan 8.230 nan 0.000 0.451 94 F N -0.604 119.426 119.950 0.134 0.000 2.678 94 F HA 0.338 4.865 4.527 -0.000 0.000 0.291 94 F C 1.806 177.660 175.800 0.089 0.000 1.123 94 F CA 0.501 58.575 58.000 0.123 0.000 1.395 94 F CB -0.091 39.037 39.000 0.213 0.000 1.121 94 F HN 0.114 nan 8.300 nan 0.000 0.592 95 G N 0.846 109.833 108.800 0.312 0.000 2.512 95 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.254 95 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.254 95 G C -0.030 174.938 174.900 0.112 0.000 1.199 95 G CA -0.267 44.946 45.100 0.188 0.000 0.941 95 G HN 0.287 nan 8.290 nan 0.000 0.569 96 N N 0.430 119.143 118.700 0.023 0.000 2.714 96 N HA -0.090 4.650 4.740 -0.000 0.000 0.253 96 N C 1.614 177.061 175.510 -0.106 0.000 1.024 96 N CA 2.737 55.742 53.050 -0.075 0.000 0.726 96 N CB -1.385 37.000 38.487 -0.171 0.000 0.908 96 N HN 2.655 nan 8.380 nan 0.000 0.542 97 G N -1.152 107.668 108.800 0.034 0.000 2.358 97 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.224 97 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.224 97 G C 0.605 175.716 174.900 0.352 0.000 1.073 97 G CA 0.332 45.505 45.100 0.122 0.000 0.635 97 G HN 0.315 nan 8.290 nan 0.000 0.509 98 W N 2.403 123.825 121.300 0.203 0.000 2.800 98 W HA 0.328 4.988 4.660 -0.000 0.000 0.249 98 W C 2.160 178.861 176.519 0.304 0.000 1.294 98 W CA 1.167 58.706 57.345 0.323 0.000 1.402 98 W CB -0.383 29.278 29.460 0.336 0.000 1.126 98 W HN 0.643 nan 8.180 nan 0.000 0.652 99 E N 1.142 121.568 120.200 0.376 0.000 2.219 99 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 99 E C 1.719 178.408 176.600 0.148 0.000 0.998 99 E CA 1.949 58.480 56.400 0.219 0.000 0.818 99 E CB -0.921 28.853 29.700 0.123 0.000 0.741 99 E HN 0.399 nan 8.360 nan 0.000 0.477 100 K N 0.470 120.927 120.400 0.095 0.000 2.439 100 K HA -0.044 4.276 4.320 -0.000 0.000 0.197 100 K C 0.464 176.931 176.600 -0.220 0.000 1.041 100 K CA 0.659 56.884 56.287 -0.102 0.000 0.970 100 K CB -0.110 32.270 32.500 -0.200 0.000 0.773 100 K HN 0.237 nan 8.250 nan 0.000 0.479 104 K N 0.982 121.390 120.400 0.013 0.000 2.098 104 K HA 0.543 4.863 4.320 -0.000 0.000 0.244 104 K C 1.540 178.145 176.600 0.008 0.000 1.014 104 K CA -0.016 56.276 56.287 0.007 0.000 0.917 104 K CB -0.265 32.239 32.500 0.006 0.000 1.072 104 K HN 0.539 nan 8.250 nan 0.000 0.477 105 L N 0.458 121.685 121.223 0.007 0.000 2.011 105 L HA -0.257 4.082 4.340 -0.000 0.000 0.225 105 L C 1.735 178.611 176.870 0.010 0.000 1.084 105 L CA 2.081 56.926 54.840 0.009 0.000 0.791 105 L CB -0.792 41.272 42.059 0.008 0.000 0.898 105 L HN 0.924 nan 8.230 nan 0.000 0.440 106 D N -0.447 119.958 120.400 0.008 0.000 2.395 106 D HA -0.082 4.558 4.640 -0.000 0.000 0.250 106 D C 1.227 177.533 176.300 0.011 0.000 1.203 106 D CA 0.341 54.346 54.000 0.008 0.000 0.872 106 D CB 0.077 40.881 40.800 0.007 0.000 0.941 106 D HN 0.662 nan 8.370 nan 0.000 0.504 107 Q N -0.521 119.287 119.800 0.013 0.000 2.445 107 Q HA 0.191 4.531 4.340 -0.000 0.000 0.257 107 Q C 0.619 176.631 176.000 0.019 0.000 0.806 107 Q CA -0.355 55.459 55.803 0.017 0.000 0.987 107 Q CB 0.949 29.700 28.738 0.021 0.000 1.248 107 Q HN 0.149 nan 8.270 nan 0.000 0.542 108 L N 4.194 125.428 121.223 0.018 0.000 2.461 108 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 108 L C -1.964 174.915 176.870 0.015 0.000 1.197 108 L CA -1.341 53.511 54.840 0.019 0.000 0.836 108 L CB 0.111 42.182 42.059 0.021 0.000 1.105 108 L HN 0.006 nan 8.230 nan 0.000 0.477 109 P HA 0.062 nan 4.420 nan 0.000 0.267 109 P C -0.707 176.592 177.300 -0.000 0.000 1.209 109 P CA 0.098 63.202 63.100 0.006 0.000 0.763 109 P CB 0.679 32.382 31.700 0.005 0.000 0.816 110 I N 2.874 123.442 120.570 -0.004 0.000 2.337 110 I HA 0.288 4.458 4.170 -0.000 0.000 0.285 110 I C 1.311 177.419 176.117 -0.015 0.000 1.041 110 I CA 0.018 61.313 61.300 -0.008 0.000 1.199 110 I CB 0.816 38.813 38.000 -0.004 0.000 1.370 110 I HN 0.323 nan 8.210 nan 0.000 0.470 111 K N 4.870 125.255 120.400 -0.024 0.000 2.284 111 K HA 0.701 5.021 4.320 -0.000 0.000 0.198 111 K C 0.895 177.477 176.600 -0.031 0.000 1.048 111 K CA 0.690 56.959 56.287 -0.029 0.000 0.987 111 K CB -0.263 32.214 32.500 -0.039 0.000 0.800 111 K HN 0.989 nan 8.250 nan 0.000 0.486 112 G N -0.062 108.717 108.800 -0.035 0.000 2.316 112 G HA2 0.156 4.116 3.960 -0.000 0.000 0.349 112 G HA3 0.156 4.116 3.960 -0.000 0.000 0.349 112 G C -1.963 172.910 174.900 -0.047 0.000 1.274 112 G CA -0.223 44.857 45.100 -0.033 0.000 1.018 112 G HN 0.403 nan 8.290 nan 0.000 0.486 113 D N -0.520 119.857 120.400 -0.038 0.000 2.387 113 D HA 0.642 5.282 4.640 -0.000 0.000 0.255 113 D C -0.060 176.217 176.300 -0.039 0.000 1.081 113 D CA -0.156 53.818 54.000 -0.044 0.000 0.994 113 D CB 1.337 42.122 40.800 -0.026 0.000 1.127 113 D HN 0.396 nan 8.370 nan 0.000 0.513 114 T N 0.727 115.258 114.554 -0.037 0.000 2.809 114 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 114 T C -0.404 174.284 174.700 -0.019 0.000 1.015 114 T CA -0.391 61.691 62.100 -0.030 0.000 0.954 114 T CB 0.080 68.929 68.868 -0.033 0.000 0.950 114 T HN 0.159 nan 8.240 nan 0.000 0.450 115 I N 3.992 124.548 120.570 -0.024 0.000 2.418 115 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 115 I C -0.455 175.638 176.117 -0.040 0.000 1.008 115 I CA -0.499 60.784 61.300 -0.028 0.000 1.104 115 I CB 1.447 39.431 38.000 -0.027 0.000 1.264 115 I HN 0.527 nan 8.210 nan 0.000 0.438 116 I N 5.335 125.876 120.570 -0.049 0.000 2.404 116 I HA 0.458 4.628 4.170 -0.000 0.000 0.293 116 I C 1.053 177.102 176.117 -0.114 0.000 0.992 116 I CA -0.394 60.864 61.300 -0.069 0.000 1.149 116 I CB 1.646 39.615 38.000 -0.052 0.000 1.315 116 I HN 0.660 nan 8.210 nan 0.000 0.446 117 G N 4.797 113.507 108.800 -0.151 0.000 2.447 117 G HA2 0.116 4.076 3.960 -0.000 0.000 0.269 117 G HA3 0.116 4.076 3.960 -0.000 0.000 0.269 117 G C -0.376 174.309 174.900 -0.358 0.000 1.455 117 G CA -0.437 44.518 45.100 -0.242 0.000 1.061 117 G HN 0.702 nan 8.290 nan 0.000 0.545 118 N N -0.901 117.411 118.700 -0.647 0.000 2.456 118 N HA 0.426 5.166 4.740 -0.000 0.000 0.296 118 N C -0.466 174.599 175.510 -0.742 0.000 1.102 118 N CA -0.223 52.314 53.050 -0.855 0.000 0.924 118 N CB 1.773 39.216 38.487 -1.740 0.000 1.186 118 N HN 0.588 nan 8.380 nan 0.000 0.492 119 D N -0.782 119.412 120.400 -0.344 0.000 2.981 119 D HA -0.175 4.465 4.640 -0.000 0.000 0.223 119 D C -1.103 175.166 176.300 -0.051 0.000 1.151 119 D CA 0.500 54.458 54.000 -0.071 0.000 0.827 119 D CB -0.698 40.100 40.800 -0.003 0.000 1.101 119 D HN 0.279 nan 8.370 nan 0.000 0.426 120 V N 0.569 120.440 119.914 -0.071 0.000 2.407 120 V HA 0.568 4.688 4.120 -0.000 0.000 0.278 120 V C -0.500 175.673 176.094 0.132 0.000 1.037 120 V CA -0.704 61.587 62.300 -0.015 0.000 0.900 120 V CB 1.091 32.864 31.823 -0.083 0.000 0.983 120 V HN 0.298 nan 8.190 nan 0.000 0.459 121 W N 7.924 129.201 121.300 -0.038 0.000 2.335 121 W HA 0.675 5.335 4.660 -0.000 0.000 0.307 121 W C -0.825 175.676 176.519 -0.030 0.000 1.117 121 W CA -1.727 55.609 57.345 -0.016 0.000 1.228 121 W CB 0.837 30.308 29.460 0.018 0.000 1.240 121 W HN 0.537 nan 8.180 nan 0.000 0.468 122 I N 6.091 126.658 120.570 -0.005 0.000 2.404 122 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 122 I C 1.073 177.010 176.117 -0.299 0.000 0.992 122 I CA -0.820 60.367 61.300 -0.188 0.000 1.149 122 I CB 1.461 39.430 38.000 -0.052 0.000 1.315 122 I HN 0.570 nan 8.210 nan 0.000 0.446 123 G N 4.326 112.884 108.800 -0.404 0.000 2.539 123 G HA2 0.161 4.121 3.960 -0.000 0.000 0.258 123 G HA3 0.161 4.121 3.960 -0.000 0.000 0.258 123 G C -0.298 174.531 174.900 -0.117 0.000 1.202 123 G CA -0.571 44.311 45.100 -0.364 0.000 0.851 123 G HN 0.707 nan 8.290 nan 0.000 0.556 124 K N 0.935 121.307 120.400 -0.046 0.000 2.543 124 K HA -0.079 4.241 4.320 -0.000 0.000 0.279 124 K C -0.290 176.310 176.600 -0.001 0.000 1.001 124 K CA 0.794 57.086 56.287 0.009 0.000 1.088 124 K CB 0.081 32.592 32.500 0.020 0.000 0.863 124 K HN 0.524 nan 8.250 nan 0.000 0.488 125 D N 0.971 121.393 120.400 0.036 0.000 2.981 125 D HA -0.153 4.487 4.640 -0.000 0.000 0.223 125 D C -0.416 175.888 176.300 0.006 0.000 1.151 125 D CA 0.728 54.746 54.000 0.029 0.000 0.827 125 D CB -1.208 39.602 40.800 0.017 0.000 1.101 125 D HN 0.262 nan 8.370 nan 0.000 0.426 126 V N 0.285 120.198 119.914 -0.002 0.000 2.881 126 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 126 V C 0.923 177.015 176.094 -0.004 0.000 1.070 126 V CA -0.375 61.912 62.300 -0.022 0.000 1.074 126 V CB 2.028 33.823 31.823 -0.047 0.000 1.012 126 V HN -0.037 nan 8.190 nan 0.000 0.482 127 V N 5.435 125.340 119.914 -0.016 0.000 2.409 127 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 127 V C -0.101 175.981 176.094 -0.020 0.000 1.020 127 V CA -0.471 61.821 62.300 -0.013 0.000 0.848 127 V CB 1.378 33.192 31.823 -0.015 0.000 0.990 127 V HN 0.529 nan 8.190 nan 0.000 0.430 131 G N 0.577 109.341 108.800 -0.060 0.000 2.216 131 G HA2 0.112 4.072 3.960 -0.000 0.000 0.263 131 G HA3 0.112 4.072 3.960 -0.000 0.000 0.263 131 G C 0.165 175.043 174.900 -0.037 0.000 0.837 131 G CA 0.455 45.526 45.100 -0.048 0.000 1.227 131 G HN 0.930 nan 8.290 nan 0.000 0.407 132 V N -3.221 116.672 119.914 -0.035 0.000 2.994 132 V HA 1.080 5.200 4.120 -0.000 0.000 0.318 132 V C 0.034 176.112 176.094 -0.028 0.000 1.085 132 V CA -0.688 61.594 62.300 -0.030 0.000 0.998 132 V CB 1.883 33.688 31.823 -0.031 0.000 1.063 132 V HN 1.213 nan 8.190 nan 0.000 0.447 133 K N 2.316 122.701 120.400 -0.026 0.000 2.507 133 K HA 0.826 5.146 4.320 -0.000 0.000 0.252 133 K C -1.184 175.398 176.600 -0.030 0.000 0.943 133 K CA -0.482 55.789 56.287 -0.026 0.000 0.808 133 K CB 1.497 33.985 32.500 -0.020 0.000 1.142 133 K HN 0.830 nan 8.250 nan 0.000 0.426 134 I N 2.443 122.988 120.570 -0.040 0.000 2.354 134 I HA 0.456 4.626 4.170 -0.000 0.000 0.292 134 I C 1.135 177.214 176.117 -0.064 0.000 0.989 134 I CA -1.063 60.208 61.300 -0.049 0.000 1.188 134 I CB 2.231 40.198 38.000 -0.056 0.000 1.342 134 I HN 0.806 nan 8.210 nan 0.000 0.457 135 G N 4.452 113.219 108.800 -0.054 0.000 2.569 135 G HA2 0.103 4.063 3.960 -0.000 0.000 0.249 135 G HA3 0.103 4.063 3.960 -0.000 0.000 0.249 135 G C -0.212 174.605 174.900 -0.138 0.000 1.216 135 G CA -0.522 44.543 45.100 -0.058 0.000 0.845 135 G HN 0.637 nan 8.290 nan 0.000 0.568 136 D N 0.100 120.399 120.400 -0.168 0.000 2.506 136 D HA 0.180 4.820 4.640 -0.000 0.000 0.234 136 D C 1.442 177.429 176.300 -0.523 0.000 1.143 136 D CA 1.738 55.532 54.000 -0.344 0.000 0.871 136 D CB 0.755 41.382 40.800 -0.289 0.000 1.190 136 D HN 0.838 nan 8.370 nan 0.000 0.459 137 G N 1.038 109.492 108.800 -0.575 0.000 2.175 137 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.265 137 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.265 137 G C 0.545 175.169 174.900 -0.460 0.000 0.979 137 G CA 0.491 45.144 45.100 -0.746 0.000 0.663 137 G HN 0.871 nan 8.290 nan 0.000 0.533 138 A N -0.679 121.976 122.820 -0.275 0.000 2.386 138 A HA 0.719 5.039 4.320 -0.000 0.000 0.246 138 A C 0.340 177.906 177.584 -0.031 0.000 1.089 138 A CA 0.390 52.359 52.037 -0.112 0.000 0.790 138 A CB 0.474 19.422 19.000 -0.086 0.000 1.042 138 A HN 0.903 nan 8.150 nan 0.000 0.497 139 I N 0.869 121.429 120.570 -0.016 0.000 2.512 139 I HA 0.269 4.438 4.170 -0.000 0.000 0.287 139 I C -1.106 174.939 176.117 -0.119 0.000 1.069 139 I CA -0.556 60.736 61.300 -0.014 0.000 1.056 139 I CB 2.155 40.196 38.000 0.068 0.000 1.229 139 I HN 0.304 nan 8.210 nan 0.000 0.429 140 V N 6.053 125.846 119.914 -0.202 0.000 2.350 140 V HA 0.517 4.637 4.120 -0.000 0.000 0.276 140 V C 0.723 176.616 176.094 -0.334 0.000 1.028 140 V CA -0.630 61.542 62.300 -0.213 0.000 0.860 140 V CB 1.267 32.994 31.823 -0.160 0.000 0.990 140 V HN 0.818 nan 8.190 nan 0.000 0.453 141 A N 4.300 126.963 122.820 -0.262 0.000 2.448 141 A HA 0.669 4.989 4.320 -0.000 0.000 0.239 141 A C 0.891 178.329 177.584 -0.244 0.000 1.080 141 A CA 0.351 52.220 52.037 -0.280 0.000 0.779 141 A CB 0.194 19.092 19.000 -0.170 0.000 1.026 141 A HN 1.417 nan 8.150 nan 0.000 0.499 142 A N 1.145 123.828 122.820 -0.228 0.000 2.466 142 A HA 0.385 4.705 4.320 -0.000 0.000 0.238 142 A C 0.877 178.404 177.584 -0.094 0.000 1.074 142 A CA 0.298 52.245 52.037 -0.150 0.000 0.774 142 A CB -0.329 18.606 19.000 -0.107 0.000 1.015 142 A HN 1.202 nan 8.150 nan 0.000 0.498 143 N N -0.227 118.434 118.700 -0.065 0.000 2.721 143 N HA -0.140 4.600 4.740 -0.000 0.000 0.249 143 N C -0.295 175.186 175.510 -0.049 0.000 1.072 143 N CA 1.225 54.249 53.050 -0.043 0.000 0.710 143 N CB -1.045 37.422 38.487 -0.033 0.000 0.993 143 N HN 0.562 nan 8.380 nan 0.000 0.547 144 S N -0.151 115.512 115.700 -0.061 0.000 2.585 144 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 144 S C 0.480 175.053 174.600 -0.044 0.000 1.241 144 S CA -0.566 57.599 58.200 -0.058 0.000 1.041 144 S CB 2.260 65.414 63.200 -0.077 0.000 0.987 144 S HN 0.086 nan 8.310 nan 0.000 0.512 145 V N 4.086 123.976 119.914 -0.039 0.000 2.293 145 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 145 V C -0.279 175.793 176.094 -0.037 0.000 1.021 145 V CA -0.645 61.634 62.300 -0.035 0.000 0.815 145 V CB 0.997 32.802 31.823 -0.031 0.000 1.025 145 V HN 0.644 nan 8.190 nan 0.000 0.448 146 V N 5.515 125.406 119.914 -0.038 0.000 2.498 146 V HA 0.340 4.460 4.120 -0.000 0.000 0.279 146 V C 0.661 176.733 176.094 -0.035 0.000 1.048 146 V CA 0.165 62.442 62.300 -0.038 0.000 0.967 146 V CB 1.568 33.366 31.823 -0.041 0.000 0.988 146 V HN 0.630 nan 8.190 nan 0.000 0.473 147 V N 3.363 123.257 119.914 -0.033 0.000 3.193 147 V HA 0.163 4.283 4.120 -0.000 0.000 0.237 147 V C 0.762 176.838 176.094 -0.029 0.000 1.447 147 V CA 0.422 62.703 62.300 -0.033 0.000 1.227 147 V CB 0.700 32.504 31.823 -0.032 0.000 1.040 147 V HN 0.829 nan 8.190 nan 0.000 0.458 148 K N 0.403 120.788 120.400 -0.026 0.000 2.419 148 K HA 0.431 4.751 4.320 -0.000 0.000 0.246 148 K C -0.974 175.612 176.600 -0.022 0.000 1.037 148 K CA -0.864 55.409 56.287 -0.022 0.000 0.982 148 K CB 0.508 32.997 32.500 -0.018 0.000 1.283 148 K HN 0.002 nan 8.250 nan 0.000 0.500 149 D N 0.690 121.080 120.400 -0.017 0.000 2.339 149 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 149 D C -0.338 175.953 176.300 -0.015 0.000 1.115 149 D CA 0.069 54.059 54.000 -0.016 0.000 0.917 149 D CB 0.609 41.403 40.800 -0.010 0.000 1.192 149 D HN 0.259 nan 8.370 nan 0.000 0.428 150 I N 1.276 121.836 120.570 -0.018 0.000 2.418 150 I HA 0.385 4.554 4.170 -0.000 0.000 0.287 150 I C 0.341 176.455 176.117 -0.006 0.000 1.008 150 I CA -1.004 60.287 61.300 -0.016 0.000 1.104 150 I CB 1.664 39.646 38.000 -0.029 0.000 1.264 150 I HN 0.276 nan 8.210 nan 0.000 0.438 151 A N 8.052 130.879 122.820 0.012 0.000 2.406 151 A HA 0.504 4.824 4.320 -0.000 0.000 0.243 151 A C -2.386 175.226 177.584 0.047 0.000 1.082 151 A CA -0.936 51.122 52.037 0.035 0.000 0.786 151 A CB -0.472 18.558 19.000 0.051 0.000 1.029 151 A HN 0.427 nan 8.150 nan 0.000 0.495 152 P HA 0.258 nan 4.420 nan 0.000 0.268 152 P C -0.561 176.879 177.300 0.234 0.000 1.208 152 P CA 0.486 63.652 63.100 0.109 0.000 0.777 152 P CB -0.033 31.810 31.700 0.238 0.000 0.875 156 A N 2.785 125.572 122.820 -0.054 0.000 2.475 156 A HA 1.060 5.380 4.320 -0.000 0.000 0.301 156 A C -0.412 177.127 177.584 -0.074 0.000 1.059 156 A CA -0.004 52.001 52.037 -0.054 0.000 0.710 156 A CB 1.836 20.808 19.000 -0.046 0.000 1.288 156 A HN 1.552 nan 8.150 nan 0.000 0.408 157 G N -0.933 107.829 108.800 -0.063 0.000 2.677 157 G HA2 0.918 4.878 3.960 -0.000 0.000 0.291 157 G HA3 0.918 4.878 3.960 -0.000 0.000 0.291 157 G C -0.142 174.726 174.900 -0.052 0.000 1.435 157 G CA 0.175 45.233 45.100 -0.071 0.000 0.826 157 G HN 2.523 nan 8.290 nan 0.000 0.491 158 G N -0.691 108.078 108.800 -0.051 0.000 2.373 158 G HA2 0.267 4.227 3.960 -0.000 0.000 0.634 158 G HA3 0.267 4.227 3.960 -0.000 0.000 0.634 158 G C -0.937 173.941 174.900 -0.037 0.000 1.267 158 G CA -0.095 44.981 45.100 -0.039 0.000 1.008 158 G HN 1.356 nan 8.290 nan 0.000 0.497 159 N N 0.982 119.664 118.700 -0.030 0.000 2.701 159 N HA 0.455 5.195 4.740 -0.000 0.000 0.258 159 N C -2.351 173.144 175.510 -0.025 0.000 1.262 159 N CA -0.952 52.081 53.050 -0.028 0.000 0.780 159 N CB 1.395 39.866 38.487 -0.027 0.000 1.380 159 N HN 0.645 nan 8.380 nan 0.000 0.548 160 P HA 0.238 nan 4.420 nan 0.000 0.272 160 P C -0.349 176.933 177.300 -0.029 0.000 1.223 160 P CA -0.395 62.689 63.100 -0.027 0.000 0.784 160 P CB 1.046 32.731 31.700 -0.025 0.000 0.923 161 A N 2.486 125.286 122.820 -0.033 0.000 2.425 161 A HA 0.269 4.589 4.320 -0.000 0.000 0.242 161 A C 0.074 177.639 177.584 -0.032 0.000 1.077 161 A CA -0.087 51.927 52.037 -0.037 0.000 0.781 161 A CB -0.514 18.460 19.000 -0.044 0.000 1.020 161 A HN 0.768 nan 8.150 nan 0.000 0.494 162 N N 0.073 118.754 118.700 -0.032 0.000 2.537 162 N HA 0.180 4.920 4.740 -0.000 0.000 0.281 162 N C -1.609 173.887 175.510 -0.024 0.000 1.097 162 N CA -0.395 52.640 53.050 -0.025 0.000 0.964 162 N CB 1.373 39.847 38.487 -0.021 0.000 1.588 162 N HN 0.768 nan 8.380 nan 0.000 0.511 163 E N 2.543 122.732 120.200 -0.018 0.000 2.868 163 E HA -0.097 4.253 4.350 -0.000 0.000 0.246 163 E C 0.523 177.115 176.600 -0.013 0.000 0.962 163 E CA 0.539 56.930 56.400 -0.014 0.000 0.955 163 E CB 0.852 30.549 29.700 -0.004 0.000 0.903 163 E HN 0.518 nan 8.360 nan 0.000 0.524 164 I N 3.250 123.809 120.570 -0.017 0.000 2.499 164 I HA -0.057 4.113 4.170 -0.000 0.000 0.243 164 I C 0.832 176.943 176.117 -0.011 0.000 1.085 164 I CA 0.855 62.145 61.300 -0.017 0.000 1.422 164 I CB 0.143 38.129 38.000 -0.023 0.000 1.165 164 I HN 0.456 nan 8.210 nan 0.000 0.440 165 K N 0.182 120.575 120.400 -0.012 0.000 2.575 165 K HA 0.357 4.677 4.320 -0.000 0.000 0.279 165 K C -1.178 175.416 176.600 -0.009 0.000 0.969 165 K CA -0.792 55.490 56.287 -0.009 0.000 0.868 165 K CB 1.318 33.809 32.500 -0.015 0.000 1.457 165 K HN -0.155 nan 8.250 nan 0.000 0.426 166 Q N 1.793 121.593 119.800 0.000 0.000 2.296 166 Q HA 0.144 4.484 4.340 -0.000 0.000 0.262 166 Q C 0.538 176.504 176.000 -0.056 0.000 0.981 166 Q CA -0.134 55.675 55.803 0.010 0.000 0.905 166 Q CB 1.030 29.794 28.738 0.043 0.000 1.186 166 Q HN 0.541 nan 8.270 nan 0.000 0.399 167 R N 2.089 122.516 120.500 -0.122 0.000 2.113 167 R HA -0.149 4.191 4.340 -0.000 0.000 0.244 167 R C -0.071 175.844 176.300 -0.641 0.000 1.142 167 R CA 1.366 57.190 56.100 -0.460 0.000 0.953 167 R CB 0.002 29.954 30.300 -0.579 0.000 0.860 167 R HN 0.367 nan 8.270 nan 0.000 0.438 168 F N 0.020 120.028 119.950 0.097 0.000 2.603 168 F HA 0.162 4.689 4.527 -0.000 0.000 0.317 168 F C -0.498 175.309 175.800 0.012 0.000 1.066 168 F CA -2.476 55.543 58.000 0.033 0.000 0.941 168 F CB 0.923 39.904 39.000 -0.032 0.000 1.291 168 F HN 0.010 nan 8.300 nan 0.000 0.472 169 D N 0.089 120.619 120.400 0.217 0.000 2.488 169 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 169 D C 1.033 177.383 176.300 0.083 0.000 1.138 169 D CA -0.200 53.866 54.000 0.111 0.000 0.873 169 D CB 0.770 41.617 40.800 0.078 0.000 1.183 169 D HN 0.479 nan 8.370 nan 0.000 0.458 170 Q N 1.736 121.573 119.800 0.062 0.000 2.197 170 Q HA -0.284 4.056 4.340 -0.000 0.000 0.211 170 Q C 0.848 176.862 176.000 0.024 0.000 0.993 170 Q CA 2.062 57.895 55.803 0.049 0.000 0.883 170 Q CB -0.283 28.480 28.738 0.041 0.000 0.916 170 Q HN 0.673 nan 8.270 nan 0.000 0.418 171 D N -1.104 119.305 120.400 0.015 0.000 2.081 171 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 171 D C 1.719 177.997 176.300 -0.037 0.000 0.986 171 D CA 2.136 56.133 54.000 -0.006 0.000 0.837 171 D CB -0.558 40.239 40.800 -0.005 0.000 0.985 171 D HN 0.297 nan 8.370 nan 0.000 0.448 172 T N 1.825 116.350 114.554 -0.049 0.000 2.718 172 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 172 T C 2.114 176.698 174.700 -0.193 0.000 1.033 172 T CA 0.861 62.885 62.100 -0.126 0.000 1.151 172 T CB -0.299 68.491 68.868 -0.129 0.000 0.853 172 T HN 0.173 nan 8.240 nan 0.000 0.466 173 I N 0.970 121.467 120.570 -0.122 0.000 2.133 173 I HA -0.178 3.992 4.170 -0.000 0.000 0.238 173 I C 2.458 178.516 176.117 -0.098 0.000 1.074 173 I CA 1.083 62.281 61.300 -0.171 0.000 1.342 173 I CB -0.434 37.565 38.000 -0.000 0.000 1.053 173 I HN 0.209 nan 8.210 nan 0.000 0.404 174 N N 0.773 119.455 118.700 -0.029 0.000 2.133 174 N HA -0.274 4.466 4.740 -0.000 0.000 0.193 174 N C 1.797 177.295 175.510 -0.020 0.000 1.012 174 N CA 1.589 54.638 53.050 -0.002 0.000 0.871 174 N CB -0.354 38.135 38.487 0.003 0.000 1.011 174 N HN 0.509 nan 8.380 nan 0.000 0.435 175 Q N 0.112 119.878 119.800 -0.057 0.000 2.062 175 Q HA 0.094 4.434 4.340 -0.000 0.000 0.196 175 Q C 2.308 178.258 176.000 -0.083 0.000 0.967 175 Q CA 0.557 56.323 55.803 -0.061 0.000 0.832 175 Q CB -0.031 28.664 28.738 -0.072 0.000 0.899 175 Q HN 0.310 nan 8.270 nan 0.000 0.442 176 L N 0.545 121.685 121.223 -0.138 0.000 2.127 176 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 176 L C 1.956 178.788 176.870 -0.063 0.000 1.089 176 L CA 0.863 55.620 54.840 -0.137 0.000 0.757 176 L CB -0.254 41.661 42.059 -0.240 0.000 0.899 176 L HN 0.256 nan 8.230 nan 0.000 0.434 177 L N -0.881 120.369 121.223 0.045 0.000 2.552 177 L HA -0.091 4.249 4.340 -0.000 0.000 0.227 177 L C 1.739 178.633 176.870 0.040 0.000 1.146 177 L CA 0.320 55.248 54.840 0.146 0.000 0.858 177 L CB -0.287 41.885 42.059 0.188 0.000 0.969 177 L HN 0.206 nan 8.230 nan 0.000 0.451 178 D N 0.036 120.419 120.400 -0.029 0.000 2.431 178 D HA -0.009 4.631 4.640 -0.000 0.000 0.227 178 D C 2.026 178.292 176.300 -0.056 0.000 1.030 178 D CA 0.564 54.550 54.000 -0.022 0.000 0.897 178 D CB 0.482 41.278 40.800 -0.007 0.000 1.058 178 D HN 0.347 nan 8.370 nan 0.000 0.500 179 I N -1.639 118.864 120.570 -0.112 0.000 2.494 179 I HA 0.100 4.270 4.170 -0.000 0.000 0.250 179 I C -0.091 175.811 176.117 -0.357 0.000 1.112 179 I CA 0.324 61.572 61.300 -0.088 0.000 1.438 179 I CB -0.266 37.741 38.000 0.012 0.000 1.111 179 I HN -0.234 nan 8.210 nan 0.000 0.431 180 K N 2.487 122.422 120.400 -0.775 0.000 3.619 180 K HA -0.183 4.137 4.320 -0.000 0.000 0.275 180 K C 0.474 175.978 176.600 -1.825 0.000 0.993 180 K CA 0.824 56.132 56.287 -1.631 0.000 0.787 180 K CB -2.036 29.945 32.500 -0.864 0.000 1.431 180 K HN 0.878 nan 8.250 nan 0.000 0.451 181 W N 0.187 120.417 121.300 -1.784 0.000 2.480 181 W HA -0.189 4.471 4.660 -0.000 0.000 0.257 181 W C 0.873 176.592 176.519 -1.334 0.000 1.235 181 W CA 1.129 57.143 57.345 -2.218 0.000 1.218 181 W CB -0.989 27.501 29.460 -1.617 0.000 1.131 181 W HN 0.595 nan 8.180 nan 0.000 0.606 182 W N 1.129 121.803 121.300 -1.045 0.000 3.003 182 W HA 0.257 4.917 4.660 -0.000 0.000 0.257 182 W C 1.264 177.690 176.519 -0.155 0.000 1.308 182 W CA 0.341 57.212 57.345 -0.791 0.000 1.529 182 W CB -1.641 27.238 29.460 -0.968 0.000 1.115 182 W HN -0.281 nan 8.180 nan 0.000 0.659 183 N N -0.283 118.398 118.700 -0.032 0.000 2.299 183 N HA -0.033 4.707 4.740 -0.000 0.000 0.187 183 N C 0.132 175.799 175.510 0.263 0.000 1.099 183 N CA 0.150 53.307 53.050 0.179 0.000 0.867 183 N CB -0.310 38.271 38.487 0.156 0.000 0.974 183 N HN -0.026 nan 8.380 nan 0.000 0.477 184 W N 3.306 124.657 121.300 0.085 0.000 2.124 184 W HA 0.113 4.773 4.660 -0.000 0.000 0.356 184 W C -1.652 174.945 176.519 0.130 0.000 1.302 184 W CA -1.523 55.875 57.345 0.088 0.000 1.293 184 W CB -1.138 28.373 29.460 0.086 0.000 1.199 184 W HN -0.023 nan 8.180 nan 0.000 0.606 185 P HA 0.011 nan 4.420 nan 0.000 0.276 185 P C 0.908 178.358 177.300 0.249 0.000 1.230 185 P CA -0.196 63.043 63.100 0.232 0.000 0.776 185 P CB 0.808 32.590 31.700 0.136 0.000 0.888 186 I N 2.392 123.107 120.570 0.242 0.000 2.236 186 I HA -0.278 3.892 4.170 -0.000 0.000 0.249 186 I C 0.474 176.686 176.117 0.158 0.000 1.102 186 I CA 1.632 63.068 61.300 0.227 0.000 1.365 186 I CB -0.661 37.473 38.000 0.223 0.000 1.051 186 I HN 0.399 nan 8.210 nan 0.000 0.420 190 N N 2.435 121.151 118.700 0.028 0.000 2.165 190 N HA -0.246 4.494 4.740 -0.000 0.000 0.200 190 N C 1.151 176.650 175.510 -0.020 0.000 0.991 190 N CA 2.605 55.655 53.050 0.000 0.000 0.904 190 N CB -0.602 37.898 38.487 0.020 0.000 1.068 190 N HN 0.714 nan 8.380 nan 0.000 0.530 191 E N -0.154 120.040 120.200 -0.009 0.000 2.464 191 E HA 0.434 4.784 4.350 -0.000 0.000 0.260 191 E C -0.060 176.527 176.600 -0.021 0.000 1.318 191 E CA -0.346 56.039 56.400 -0.025 0.000 1.571 191 E CB -1.097 28.587 29.700 -0.027 0.000 1.525 191 E HN 0.628 nan 8.360 nan 0.000 0.449 192 N N -1.079 117.602 118.700 -0.031 0.000 1.863 192 N HA 0.164 4.904 4.740 -0.000 0.000 0.226 192 N C 1.280 176.695 175.510 -0.159 0.000 1.421 192 N CA -0.103 52.928 53.050 -0.032 0.000 0.746 192 N CB 0.275 38.853 38.487 0.151 0.000 1.059 192 N HN 0.339 nan 8.380 nan 0.000 0.518 193 I N 2.082 122.539 120.570 -0.189 0.000 2.118 193 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 193 I C 2.476 178.447 176.117 -0.243 0.000 1.070 193 I CA 2.448 63.581 61.300 -0.279 0.000 1.327 193 I CB -0.495 37.389 38.000 -0.193 0.000 1.034 193 I HN 0.415 nan 8.210 nan 0.000 0.405 194 D N 0.488 120.795 120.400 -0.155 0.000 2.311 194 D HA -0.149 4.491 4.640 -0.000 0.000 0.212 194 D C 2.182 178.405 176.300 -0.128 0.000 0.972 194 D CA 1.864 55.791 54.000 -0.122 0.000 0.887 194 D CB -0.524 40.226 40.800 -0.083 0.000 0.915 194 D HN 0.527 nan 8.370 nan 0.000 0.497 195 K N -0.444 119.864 120.400 -0.152 0.000 2.365 195 K HA 0.489 4.809 4.320 -0.000 0.000 0.195 195 K C 2.024 178.498 176.600 -0.210 0.000 1.079 195 K CA 0.392 56.595 56.287 -0.140 0.000 0.979 195 K CB -0.247 32.196 32.500 -0.095 0.000 0.929 195 K HN 0.472 nan 8.250 nan 0.000 0.523 196 I N 0.959 121.318 120.570 -0.352 0.000 2.286 196 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 196 I C 2.250 178.148 176.117 -0.365 0.000 1.115 196 I CA 1.104 62.049 61.300 -0.592 0.000 1.392 196 I CB 0.021 37.294 38.000 -1.212 0.000 1.065 196 I HN 0.190 nan 8.210 nan 0.000 0.418 197 L N 0.499 121.556 121.223 -0.276 0.000 2.291 197 L HA -0.147 4.193 4.340 -0.000 0.000 0.214 197 L C 1.496 178.319 176.870 -0.078 0.000 1.120 197 L CA 0.961 55.712 54.840 -0.148 0.000 0.799 197 L CB -0.367 41.614 42.059 -0.130 0.000 0.925 197 L HN 0.460 nan 8.230 nan 0.000 0.446 198 D N -3.498 116.843 120.400 -0.098 0.000 2.520 198 D HA -0.020 4.620 4.640 -0.000 0.000 0.223 198 D C 0.542 176.787 176.300 -0.092 0.000 1.186 198 D CA -0.114 53.849 54.000 -0.063 0.000 0.821 198 D CB 0.054 40.823 40.800 -0.053 0.000 1.072 198 D HN 0.000 nan 8.370 nan 0.000 0.518 199 N N -0.487 118.132 118.700 -0.135 0.000 2.965 199 N HA -0.196 4.544 4.740 -0.000 0.000 0.232 199 N C 0.778 176.206 175.510 -0.136 0.000 0.913 199 N CA 1.143 54.086 53.050 -0.178 0.000 0.981 199 N CB -1.880 36.431 38.487 -0.293 0.000 1.077 199 N HN 0.113 nan 8.380 nan 0.000 0.589 200 S N 0.206 115.846 115.700 -0.100 0.000 2.461 200 S HA -0.125 4.345 4.470 -0.000 0.000 0.246 200 S C 1.386 175.949 174.600 -0.062 0.000 1.007 200 S CA 1.209 59.366 58.200 -0.073 0.000 0.976 200 S CB -0.630 62.534 63.200 -0.060 0.000 0.763 200 S HN 0.669 nan 8.310 nan 0.000 0.508 201 I N 0.226 120.755 120.570 -0.068 0.000 3.407 201 I HA 0.249 4.419 4.170 -0.000 0.000 0.308 201 I C 0.104 176.208 176.117 -0.022 0.000 1.151 201 I CA -0.313 60.976 61.300 -0.019 0.000 1.258 201 I CB -1.008 36.986 38.000 -0.009 0.000 1.021 201 I HN 0.190 nan 8.210 nan 0.000 0.543 202 I N 0.000 120.542 120.570 -0.046 0.000 2.984 202 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 202 I CA 0.000 61.270 61.300 -0.050 0.000 1.566 202 I CB 0.000 37.946 38.000 -0.090 0.000 1.214 202 I HN 0.000 nan 8.210 nan 0.000 0.494