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_B 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 WNWPIDIINE NIDKILDNSI DATA SEQUENCE IR 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 0.000 175.018 174.900 0.196 0.000 0.946 2 G CA 0.000 45.203 45.100 0.171 0.000 0.502 3 P HA 0.354 nan 4.420 nan 0.000 0.276 3 P C -1.049 176.412 177.300 0.269 0.000 1.252 3 P CA -0.652 62.607 63.100 0.265 0.000 0.802 3 P CB 0.841 32.751 31.700 0.350 0.000 1.035 4 N N 1.472 120.289 118.700 0.196 0.000 2.422 4 N HA 0.190 4.931 4.740 0.000 0.000 0.264 4 N C -2.160 173.405 175.510 0.091 0.000 1.063 4 N CA -1.453 51.664 53.050 0.111 0.000 0.959 4 N CB 0.277 38.810 38.487 0.077 0.000 1.087 4 N HN 0.175 nan 8.380 nan 0.000 0.483 10 P HA 0.039 nan 4.420 nan 0.000 0.217 10 P C 0.387 177.608 177.300 -0.131 0.000 1.154 10 P CA 0.904 63.859 63.100 -0.241 0.000 0.841 10 P CB 1.195 32.465 31.700 -0.717 0.000 0.790 11 I N 1.021 121.504 120.570 -0.144 0.000 2.588 11 I HA 0.163 4.334 4.170 0.000 0.000 0.283 11 I C 1.217 177.309 176.117 -0.042 0.000 1.119 11 I CA -0.150 61.099 61.300 -0.085 0.000 1.419 11 I CB 0.319 38.261 38.000 -0.097 0.000 1.394 11 I HN -0.016 nan 8.210 nan 0.000 0.562 12 E N 4.440 124.621 120.200 -0.030 0.000 2.383 12 E HA 0.405 4.755 4.350 0.000 0.000 0.264 12 E C 1.017 177.601 176.600 -0.028 0.000 1.050 12 E CA -0.240 56.148 56.400 -0.020 0.000 0.896 12 E CB 0.499 30.192 29.700 -0.012 0.000 0.982 12 E HN 1.115 nan 8.360 nan 0.000 0.424 13 G N 1.445 110.227 108.800 -0.030 0.000 2.395 13 G HA2 -0.186 3.774 3.960 0.000 0.000 0.292 13 G HA3 -0.186 3.774 3.960 0.000 0.000 0.292 13 G C 0.090 174.957 174.900 -0.054 0.000 0.953 13 G CA 0.859 45.934 45.100 -0.042 0.000 1.207 13 G HN 0.937 nan 8.290 nan 0.000 0.503 14 N N -0.844 117.815 118.700 -0.069 0.000 2.367 14 N HA 0.379 5.119 4.740 0.000 0.000 0.278 14 N C 0.288 175.715 175.510 -0.138 0.000 1.117 14 N CA -0.952 52.050 53.050 -0.081 0.000 0.867 14 N CB 1.130 39.586 38.487 -0.051 0.000 1.649 14 N HN 0.031 nan 8.380 nan 0.000 0.479 15 K N 0.607 120.890 120.400 -0.195 0.000 2.469 15 K HA 0.134 4.455 4.320 0.000 0.000 0.204 15 K C 0.595 177.131 176.600 -0.107 0.000 1.047 15 K CA 0.075 56.093 56.287 -0.449 0.000 1.072 15 K CB 0.642 32.832 32.500 -0.517 0.000 0.863 15 K HN 0.532 nan 8.250 nan 0.000 0.530 16 S N -0.374 115.341 115.700 0.024 0.000 2.527 16 S HA 0.096 4.566 4.470 0.000 0.000 0.227 16 S C 0.768 175.433 174.600 0.108 0.000 1.059 16 S CA -0.142 58.097 58.200 0.065 0.000 0.919 16 S CB 0.363 63.565 63.200 0.004 0.000 0.805 16 S HN -0.096 nan 8.310 nan 0.000 0.500 17 V N 2.607 122.579 119.914 0.097 0.000 2.546 17 V HA 0.495 4.615 4.120 0.000 0.000 0.284 17 V C -0.633 175.522 176.094 0.101 0.000 1.050 17 V CA -0.195 62.156 62.300 0.086 0.000 0.981 17 V CB 1.120 32.915 31.823 -0.047 0.000 0.990 17 V HN 0.521 nan 8.190 nan 0.000 0.474 18 Q N 3.392 123.248 119.800 0.094 0.000 2.305 18 Q HA 0.502 4.842 4.340 0.000 0.000 0.271 18 Q C -1.156 174.897 176.000 0.089 0.000 1.046 18 Q CA -0.381 55.413 55.803 -0.016 0.000 0.798 18 Q CB 2.668 31.424 28.738 0.031 0.000 1.286 18 Q HN 0.653 nan 8.270 nan 0.000 0.435 19 F N 2.238 122.185 119.950 -0.005 0.000 2.484 19 F HA 0.129 4.656 4.527 0.000 0.000 0.360 19 F C 1.280 177.053 175.800 -0.045 0.000 1.101 19 F CA -0.229 57.758 58.000 -0.021 0.000 1.251 19 F CB 0.721 39.668 39.000 -0.089 0.000 1.132 19 F HN 0.566 nan 8.300 nan 0.000 0.570 20 I N 2.265 122.943 120.570 0.181 0.000 2.494 20 I HA -0.161 4.009 4.170 0.000 0.000 0.250 20 I C 2.366 178.525 176.117 0.071 0.000 1.112 20 I CA 0.541 61.911 61.300 0.118 0.000 1.438 20 I CB -0.189 37.875 38.000 0.106 0.000 1.111 20 I HN 0.628 nan 8.210 nan 0.000 0.431 21 K N 1.949 122.362 120.400 0.021 0.000 2.034 21 K HA -0.190 4.130 4.320 0.000 0.000 0.214 21 K C -0.657 175.934 176.600 -0.015 0.000 1.051 21 K CA 2.100 58.375 56.287 -0.020 0.000 0.931 21 K CB -1.031 31.419 32.500 -0.083 0.000 0.715 21 K HN 0.144 nan 8.250 nan 0.000 0.446 22 P HA -0.176 nan 4.420 nan 0.000 0.218 22 P C 1.412 178.698 177.300 -0.022 0.000 1.148 22 P CA 1.433 64.522 63.100 -0.019 0.000 0.822 22 P CB -0.066 31.627 31.700 -0.012 0.000 0.784 23 I N -0.769 119.793 120.570 -0.014 0.000 2.339 23 I HA -0.082 4.088 4.170 0.000 0.000 0.245 23 I C 1.838 177.951 176.117 -0.008 0.000 1.096 23 I CA 0.948 62.238 61.300 -0.016 0.000 1.408 23 I CB -0.320 37.681 38.000 0.001 0.000 1.092 23 I HN -0.162 nan 8.210 nan 0.000 0.423 24 L N 1.181 122.409 121.223 0.008 0.000 2.718 24 L HA 0.065 4.405 4.340 0.000 0.000 0.242 24 L C 2.272 179.125 176.870 -0.028 0.000 1.203 24 L CA 0.001 54.831 54.840 -0.018 0.000 1.011 24 L CB -1.053 41.006 42.059 -0.001 0.000 1.250 24 L HN 0.267 nan 8.230 nan 0.000 0.437 25 E N 1.033 121.218 120.200 -0.026 0.000 2.216 25 E HA -0.138 4.212 4.350 0.000 0.000 0.192 25 E C 1.681 178.261 176.600 -0.033 0.000 0.988 25 E CA 0.834 57.218 56.400 -0.028 0.000 0.834 25 E CB -0.095 29.590 29.700 -0.024 0.000 0.772 25 E HN 0.372 nan 8.360 nan 0.000 0.479 26 K N -0.374 120.004 120.400 -0.037 0.000 2.500 26 K HA 0.376 4.696 4.320 0.000 0.000 0.206 26 K C -0.439 176.125 176.600 -0.060 0.000 1.034 26 K CA -0.014 56.249 56.287 -0.041 0.000 1.179 26 K CB 0.228 32.708 32.500 -0.033 0.000 0.884 26 K HN 0.269 nan 8.250 nan 0.000 0.493 27 L N 1.542 122.721 121.223 -0.074 0.000 2.353 27 L HA 0.314 4.654 4.340 0.000 0.000 0.270 27 L C 0.454 177.249 176.870 -0.126 0.000 1.003 27 L CA -0.827 53.943 54.840 -0.116 0.000 0.862 27 L CB 0.903 42.881 42.059 -0.135 0.000 1.221 27 L HN 0.214 nan 8.230 nan 0.000 0.430 28 E N 2.190 122.314 120.200 -0.126 0.000 2.492 28 E HA -0.091 4.259 4.350 0.000 0.000 0.266 28 E C 0.855 177.368 176.600 -0.145 0.000 1.047 28 E CA 0.210 56.545 56.400 -0.109 0.000 0.968 28 E CB -0.029 29.617 29.700 -0.090 0.000 0.960 28 E HN 0.788 nan 8.360 nan 0.000 0.452 29 N N -1.601 117.061 118.700 -0.063 0.000 2.708 29 N HA -0.157 4.584 4.740 0.000 0.000 0.251 29 N C -0.777 174.754 175.510 0.035 0.000 1.123 29 N CA 1.195 54.245 53.050 0.000 0.000 0.739 29 N CB -1.442 37.084 38.487 0.065 0.000 1.113 29 N HN 0.556 nan 8.380 nan 0.000 0.561 30 V N 0.445 120.351 119.914 -0.013 0.000 2.443 30 V HA 0.297 4.417 4.120 0.000 0.000 0.293 30 V C 0.218 176.312 176.094 -0.001 0.000 1.021 30 V CA -0.727 61.581 62.300 0.013 0.000 0.848 30 V CB 2.184 33.996 31.823 -0.017 0.000 0.998 30 V HN 0.006 nan 8.190 nan 0.000 0.424 31 E N 3.402 123.606 120.200 0.007 0.000 2.156 31 E HA 0.678 5.028 4.350 0.000 0.000 0.279 31 E C -1.284 175.312 176.600 -0.007 0.000 0.965 31 E CA -0.507 55.890 56.400 -0.005 0.000 0.789 31 E CB 2.501 32.198 29.700 -0.006 0.000 1.098 31 E HN 0.465 nan 8.360 nan 0.000 0.397 32 V N 2.161 122.066 119.914 -0.016 0.000 2.686 32 V HA 0.468 4.588 4.120 0.000 0.000 0.306 32 V C 0.454 176.517 176.094 -0.052 0.000 1.065 32 V CA -0.923 61.365 62.300 -0.020 0.000 0.894 32 V CB 1.980 33.807 31.823 0.007 0.000 1.004 32 V HN 0.793 nan 8.190 nan 0.000 0.424 33 G N 2.398 111.155 108.800 -0.071 0.000 2.528 33 G HA2 0.567 4.527 3.960 0.000 0.000 0.289 33 G HA3 0.567 4.527 3.960 0.000 0.000 0.289 33 G C -0.527 174.271 174.900 -0.171 0.000 1.192 33 G CA -0.380 44.657 45.100 -0.105 0.000 0.921 33 G HN 0.689 nan 8.290 nan 0.000 0.512 34 E N -0.997 119.065 120.200 -0.230 0.000 2.354 34 E HA 0.400 4.750 4.350 0.000 0.000 0.269 34 E C -0.524 175.777 176.600 -0.498 0.000 1.036 34 E CA 0.095 56.235 56.400 -0.434 0.000 0.876 34 E CB 0.677 30.112 29.700 -0.441 0.000 1.009 34 E HN 0.575 nan 8.360 nan 0.000 0.416 35 Y N -1.072 118.754 120.300 -0.789 0.000 4.174 35 Y HA -0.336 4.215 4.550 0.000 0.000 0.342 35 Y C 0.608 176.374 175.900 -0.223 0.000 1.191 35 Y CA 0.763 58.348 58.100 -0.858 0.000 1.799 35 Y CB -1.408 36.527 38.460 -0.875 0.000 0.869 35 Y HN 0.378 nan 8.280 nan 0.000 0.417 36 S N 1.610 117.300 115.700 -0.016 0.000 2.558 36 S HA 0.301 4.771 4.470 0.000 0.000 0.288 36 S C -0.429 174.355 174.600 0.305 0.000 1.318 36 S CA 0.359 58.639 58.200 0.133 0.000 1.056 36 S CB 0.192 63.391 63.200 -0.000 0.000 0.853 36 S HN 0.364 nan 8.310 nan 0.000 0.505 37 Y N 0.261 120.649 120.300 0.147 0.000 2.576 37 Y HA 0.763 5.313 4.550 0.000 0.000 0.346 37 Y C -1.123 174.800 175.900 0.038 0.000 1.018 37 Y CA -1.695 56.495 58.100 0.149 0.000 1.050 37 Y CB 0.817 39.384 38.460 0.179 0.000 1.280 37 Y HN 0.530 nan 8.280 nan 0.000 0.474 38 Y N 1.443 121.669 120.300 -0.125 0.000 2.446 38 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 38 Y C -1.284 174.627 175.900 0.019 0.000 1.055 38 Y CA -1.648 56.286 58.100 -0.277 0.000 1.101 38 Y CB 1.790 40.039 38.460 -0.351 0.000 1.221 38 Y HN 0.816 nan 8.280 nan 0.000 0.460 39 D N 2.716 122.739 120.400 -0.627 0.000 2.427 39 D HA 0.276 4.916 4.640 0.000 0.000 0.226 39 D C -0.968 174.814 176.300 -0.862 0.000 1.076 39 D CA -0.172 53.556 54.000 -0.454 0.000 0.849 39 D CB 0.854 41.560 40.800 -0.157 0.000 1.052 39 D HN 0.529 nan 8.370 nan 0.000 0.515 40 S N 3.095 118.512 115.700 -0.472 0.000 2.537 40 S HA -0.017 4.453 4.470 0.000 0.000 0.286 40 S C 1.425 175.943 174.600 -0.136 0.000 1.299 40 S CA -0.433 57.633 58.200 -0.223 0.000 1.067 40 S CB 1.636 64.876 63.200 0.066 0.000 0.864 40 S HN 0.483 nan 8.310 nan 0.000 0.494 41 K N 2.151 122.530 120.400 -0.036 0.000 2.147 41 K HA -0.078 4.242 4.320 0.000 0.000 0.205 41 K C 0.410 177.024 176.600 0.022 0.000 1.049 41 K CA 1.180 57.473 56.287 0.010 0.000 0.936 41 K CB 0.061 32.605 32.500 0.073 0.000 0.722 41 K HN 0.607 nan 8.250 nan 0.000 0.446 42 N N -2.786 115.941 118.700 0.046 0.000 1.926 42 N HA 0.061 4.801 4.740 0.000 0.000 0.221 42 N C -0.036 175.503 175.510 0.047 0.000 1.410 42 N CA 0.725 53.798 53.050 0.038 0.000 0.711 42 N CB 1.901 40.410 38.487 0.038 0.000 1.126 42 N HN 0.296 nan 8.380 nan 0.000 0.546 43 G N 1.616 110.462 108.800 0.076 0.000 2.229 43 G HA2 -0.229 3.731 3.960 0.000 0.000 0.189 43 G HA3 -0.229 3.731 3.960 0.000 0.000 0.189 43 G C -0.126 174.854 174.900 0.133 0.000 1.000 43 G CA -0.052 45.100 45.100 0.087 0.000 0.663 43 G HN 0.319 nan 8.290 nan 0.000 0.493 44 E N 2.321 122.610 120.200 0.149 0.000 2.465 44 E HA 0.320 4.670 4.350 0.000 0.000 0.260 44 E C 0.488 177.242 176.600 0.258 0.000 0.980 44 E CA 0.812 57.314 56.400 0.169 0.000 0.927 44 E CB 0.343 30.138 29.700 0.159 0.000 0.934 44 E HN 0.626 nan 8.360 nan 0.000 0.459 45 T N 0.735 115.413 114.554 0.207 0.000 2.899 45 T HA 0.205 4.555 4.350 0.000 0.000 0.284 45 T C 0.652 175.447 174.700 0.158 0.000 1.004 45 T CA -0.794 61.448 62.100 0.237 0.000 1.043 45 T CB 0.499 69.468 68.868 0.169 0.000 1.013 45 T HN 0.443 nan 8.240 nan 0.000 0.518 46 F N 1.778 121.689 119.950 -0.065 0.000 2.451 46 F HA -0.011 4.516 4.527 0.000 0.000 0.299 46 F C 1.873 177.532 175.800 -0.235 0.000 1.101 46 F CA 0.874 58.665 58.000 -0.350 0.000 1.436 46 F CB -0.593 38.181 39.000 -0.377 0.000 1.074 46 F HN 0.746 nan 8.300 nan 0.000 0.553 47 D N -0.164 120.119 120.400 -0.196 0.000 2.178 47 D HA -0.212 4.429 4.640 0.000 0.000 0.201 47 D C 1.414 177.548 176.300 -0.277 0.000 0.980 47 D CA 1.007 54.857 54.000 -0.250 0.000 0.842 47 D CB -0.707 40.021 40.800 -0.120 0.000 0.948 47 D HN 0.240 nan 8.370 nan 0.000 0.472 48 K N 0.060 120.336 120.400 -0.206 0.000 2.525 48 K HA 0.020 4.340 4.320 0.000 0.000 0.192 48 K C 1.510 177.966 176.600 -0.239 0.000 1.029 48 K CA 0.334 56.517 56.287 -0.174 0.000 1.029 48 K CB 0.108 32.560 32.500 -0.081 0.000 0.814 48 K HN 0.316 nan 8.250 nan 0.000 0.503 49 Q N 0.178 119.741 119.800 -0.395 0.000 2.319 49 Q HA 0.214 4.554 4.340 0.000 0.000 0.202 49 Q C 0.458 176.185 176.000 -0.454 0.000 0.896 49 Q CA 0.131 55.685 55.803 -0.415 0.000 0.942 49 Q CB 0.476 28.901 28.738 -0.522 0.000 1.083 49 Q HN 0.308 nan 8.270 nan 0.000 0.510 50 I N 2.141 122.435 120.570 -0.460 0.000 2.287 50 I HA 0.192 4.362 4.170 0.000 0.000 0.290 50 I C -0.314 175.642 176.117 -0.269 0.000 1.069 50 I CA -0.172 60.924 61.300 -0.340 0.000 1.237 50 I CB 0.471 38.294 38.000 -0.295 0.000 1.418 50 I HN -0.166 nan 8.210 nan 0.000 0.481 51 L N 6.698 127.758 121.223 -0.272 0.000 2.325 51 L HA 0.414 4.754 4.340 0.000 0.000 0.278 51 L C -0.318 176.349 176.870 -0.339 0.000 1.023 51 L CA -0.905 53.678 54.840 -0.428 0.000 0.811 51 L CB 0.821 42.575 42.059 -0.510 0.000 1.249 51 L HN 0.574 nan 8.230 nan 0.000 0.431 52 Y N 0.296 120.431 120.300 -0.274 0.000 3.389 52 Y HA -0.290 4.260 4.550 0.000 0.000 0.213 52 Y C 0.359 175.859 175.900 -0.666 0.000 1.272 52 Y CA 0.227 58.026 58.100 -0.501 0.000 1.444 52 Y CB -1.909 36.396 38.460 -0.259 0.000 1.445 52 Y HN 0.591 nan 8.280 nan 0.000 0.583 53 H N 0.360 119.070 119.070 -0.600 0.000 2.690 53 H HA 0.421 4.978 4.556 0.000 0.000 0.280 53 H C -0.694 174.427 175.328 -0.345 0.000 1.138 53 H CA -0.894 54.919 56.048 -0.391 0.000 1.241 53 H CB 0.357 29.982 29.762 -0.228 0.000 1.394 53 H HN 0.137 nan 8.280 nan 0.000 0.489 54 Y N 4.706 125.153 120.300 0.245 0.000 2.387 54 Y HA 0.218 4.768 4.550 0.000 0.000 0.336 54 Y C -1.601 174.373 175.900 0.125 0.000 1.067 54 Y CA -2.939 55.236 58.100 0.124 0.000 1.114 54 Y CB 0.959 39.467 38.460 0.080 0.000 1.208 54 Y HN 0.598 nan 8.280 nan 0.000 0.458 55 P HA -0.145 nan 4.420 nan 0.000 0.210 55 P C 1.870 179.237 177.300 0.112 0.000 1.191 55 P CA 1.229 64.398 63.100 0.115 0.000 0.917 55 P CB 0.386 32.120 31.700 0.056 0.000 0.778 56 I N -1.564 119.060 120.570 0.091 0.000 2.285 56 I HA -0.277 3.893 4.170 0.000 0.000 0.254 56 I C 1.841 178.001 176.117 0.072 0.000 1.093 56 I CA 1.361 62.698 61.300 0.061 0.000 1.368 56 I CB -0.226 37.796 38.000 0.037 0.000 1.054 56 I HN -0.088 nan 8.210 nan 0.000 0.435 57 L N 0.131 121.421 121.223 0.112 0.000 2.591 57 L HA 0.079 4.419 4.340 0.000 0.000 0.228 57 L C 1.044 177.958 176.870 0.074 0.000 1.133 57 L CA 0.712 55.609 54.840 0.096 0.000 0.880 57 L CB -0.624 41.516 42.059 0.135 0.000 1.033 57 L HN 0.275 nan 8.230 nan 0.000 0.450 58 N N 1.125 119.873 118.700 0.081 0.000 2.725 58 N HA -0.187 4.554 4.740 0.000 0.000 0.251 58 N C -1.081 174.458 175.510 0.048 0.000 1.031 58 N CA 0.690 53.776 53.050 0.060 0.000 0.720 58 N CB -0.615 37.896 38.487 0.040 0.000 0.930 58 N HN 0.535 nan 8.380 nan 0.000 0.543 59 D N -0.932 119.502 120.400 0.056 0.000 2.619 59 D HA 0.611 5.251 4.640 0.000 0.000 0.241 59 D C -0.371 175.941 176.300 0.021 0.000 1.087 59 D CA -0.453 53.549 54.000 0.002 0.000 0.851 59 D CB 1.411 42.177 40.800 -0.057 0.000 1.474 59 D HN 0.257 nan 8.370 nan 0.000 0.478 60 K N 0.648 121.048 120.400 -0.001 0.000 2.267 60 K HA 0.651 4.972 4.320 0.000 0.000 0.246 60 K C -1.180 175.424 176.600 0.007 0.000 0.954 60 K CA -1.002 55.321 56.287 0.061 0.000 0.824 60 K CB 1.594 34.121 32.500 0.046 0.000 1.167 60 K HN 0.472 nan 8.250 nan 0.000 0.431 61 L N 1.144 122.420 121.223 0.088 0.000 2.280 61 L HA 0.731 5.071 4.340 0.000 0.000 0.287 61 L C 0.073 176.960 176.870 0.028 0.000 1.023 61 L CA -0.442 54.421 54.840 0.038 0.000 0.819 61 L CB 1.056 43.170 42.059 0.092 0.000 1.212 61 L HN 0.848 nan 8.230 nan 0.000 0.420 62 K N 6.898 127.298 120.400 0.001 0.000 2.507 62 K HA 0.682 5.003 4.320 0.000 0.000 0.253 62 K C -1.043 175.547 176.600 -0.017 0.000 0.969 62 K CA -0.262 56.021 56.287 -0.007 0.000 0.908 62 K CB 0.634 33.124 32.500 -0.015 0.000 1.127 62 K HN 0.653 nan 8.250 nan 0.000 0.437 63 I N 2.465 123.029 120.570 -0.010 0.000 2.460 63 I HA 0.529 4.699 4.170 0.000 0.000 0.298 63 I C 1.182 177.266 176.117 -0.054 0.000 0.989 63 I CA -0.858 60.429 61.300 -0.022 0.000 1.173 63 I CB 2.172 40.185 38.000 0.022 0.000 1.338 63 I HN 0.739 nan 8.210 nan 0.000 0.456 64 G N 4.742 113.485 108.800 -0.094 0.000 3.311 64 G HA2 0.268 4.228 3.960 0.000 0.000 0.169 64 G HA3 0.268 4.228 3.960 0.000 0.000 0.169 64 G C -0.356 174.463 174.900 -0.135 0.000 1.852 64 G CA -0.044 44.973 45.100 -0.139 0.000 1.010 64 G HN 0.536 nan 8.290 nan 0.000 0.530 65 K N -1.365 118.930 120.400 -0.175 0.000 2.523 65 K HA 0.417 4.737 4.320 0.000 0.000 0.257 65 K C -1.184 175.411 176.600 -0.008 0.000 0.932 65 K CA -0.857 55.343 56.287 -0.145 0.000 0.812 65 K CB 1.648 34.093 32.500 -0.092 0.000 1.326 65 K HN 0.240 nan 8.250 nan 0.000 0.433 66 F N -0.192 119.782 119.950 0.039 0.000 3.074 66 F HA -0.290 4.237 4.527 0.000 0.000 0.287 66 F C -0.067 175.792 175.800 0.099 0.000 0.932 66 F CA 0.119 58.199 58.000 0.133 0.000 0.995 66 F CB -1.899 37.215 39.000 0.191 0.000 0.966 66 F HN 0.325 nan 8.300 nan 0.000 0.721 67 C N 0.440 119.831 119.300 0.150 0.000 2.370 67 C HA 0.688 5.148 4.460 0.000 0.000 0.354 67 C C 0.827 175.861 174.990 0.072 0.000 1.218 67 C CA -0.485 58.585 59.018 0.087 0.000 2.154 67 C CB 1.508 29.241 27.740 -0.012 0.000 2.391 67 C HN 0.458 nan 8.230 nan 0.000 0.540 68 S N 2.410 118.130 115.700 0.032 0.000 2.456 68 S HA 0.628 5.098 4.470 0.000 0.000 0.316 68 S C -0.680 173.823 174.600 -0.162 0.000 1.089 68 S CA -0.256 57.790 58.200 -0.257 0.000 1.101 68 S CB 0.418 63.596 63.200 -0.036 0.000 0.995 68 S HN 0.541 nan 8.310 nan 0.000 0.468 69 I N 2.911 123.224 120.570 -0.428 0.000 2.448 69 I HA 0.398 4.568 4.170 0.000 0.000 0.281 69 I C 0.755 176.808 176.117 -0.106 0.000 1.027 69 I CA -0.561 60.632 61.300 -0.179 0.000 1.111 69 I CB 1.580 39.426 38.000 -0.257 0.000 1.236 69 I HN 0.710 nan 8.210 nan 0.000 0.452 70 G N 6.712 115.509 108.800 -0.004 0.000 2.547 70 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 70 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 70 G C -2.668 172.221 174.900 -0.018 0.000 1.211 70 G CA -1.252 43.829 45.100 -0.031 0.000 0.950 70 G HN 0.288 nan 8.290 nan 0.000 0.504 71 P HA 0.124 nan 4.420 nan 0.000 0.265 71 P C 0.869 178.244 177.300 0.126 0.000 1.193 71 P CA 1.330 64.356 63.100 -0.124 0.000 0.765 71 P CB 1.020 32.658 31.700 -0.102 0.000 0.823 72 G N 1.311 110.292 108.800 0.302 0.000 2.179 72 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 72 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 72 G C 0.106 175.128 174.900 0.203 0.000 0.977 72 G CA -0.000 45.232 45.100 0.220 0.000 0.641 72 G HN 0.541 nan 8.290 nan 0.000 0.533 73 V N 2.055 122.137 119.914 0.281 0.000 2.673 73 V HA 0.467 4.587 4.120 0.000 0.000 0.303 73 V C 0.841 177.032 176.094 0.162 0.000 1.046 73 V CA 1.150 63.571 62.300 0.201 0.000 1.126 73 V CB 1.098 33.055 31.823 0.225 0.000 0.934 73 V HN 0.613 nan 8.190 nan 0.000 0.487 74 T N 4.552 119.150 114.554 0.072 0.000 2.881 74 T HA 0.675 5.025 4.350 0.000 0.000 0.290 74 T C -0.612 174.070 174.700 -0.030 0.000 1.000 74 T CA -0.423 61.672 62.100 -0.009 0.000 0.978 74 T CB 1.502 70.360 68.868 -0.017 0.000 0.997 74 T HN 0.345 nan 8.240 nan 0.000 0.443 75 I N 4.077 124.588 120.570 -0.098 0.000 2.359 75 I HA 0.314 4.484 4.170 0.000 0.000 0.284 75 I C -0.134 175.921 176.117 -0.104 0.000 1.018 75 I CA -0.925 60.320 61.300 -0.091 0.000 1.173 75 I CB 0.633 38.563 38.000 -0.116 0.000 1.326 75 I HN 0.435 nan 8.210 nan 0.000 0.462 79 G N 0.422 109.209 108.800 -0.021 0.000 2.776 79 G HA2 0.092 4.052 3.960 0.000 0.000 0.209 79 G HA3 0.092 4.052 3.960 0.000 0.000 0.209 79 G C 1.272 176.190 174.900 0.030 0.000 1.145 79 G CA 1.010 46.167 45.100 0.097 0.000 0.791 79 G HN 0.300 nan 8.290 nan 0.000 0.530 80 A N 0.053 122.785 122.820 -0.146 0.000 2.178 80 A HA 0.215 4.536 4.320 0.000 0.000 0.211 80 A C 0.939 178.386 177.584 -0.228 0.000 1.157 80 A CA -0.117 51.628 52.037 -0.486 0.000 0.780 80 A CB 0.068 18.785 19.000 -0.473 0.000 0.828 80 A HN 0.266 nan 8.150 nan 0.000 0.476 81 N N 0.588 119.249 118.700 -0.065 0.000 2.438 81 N HA 0.235 4.975 4.740 0.000 0.000 0.282 81 N C -0.711 174.871 175.510 0.119 0.000 1.037 81 N CA -0.157 52.894 53.050 0.002 0.000 0.942 81 N CB 0.572 39.054 38.487 -0.007 0.000 1.136 81 N HN 0.461 nan 8.380 nan 0.000 0.481 82 H N 0.513 119.542 119.070 -0.068 0.000 2.534 82 H HA 0.182 4.738 4.556 0.000 0.000 0.364 82 H C 0.586 175.901 175.328 -0.021 0.000 1.328 82 H CA -0.343 55.678 56.048 -0.045 0.000 1.415 82 H CB 1.772 31.508 29.762 -0.044 0.000 1.573 82 H HN 0.345 nan 8.280 nan 0.000 0.601 86 G N 0.121 108.940 108.800 0.033 0.000 3.349 86 G HA2 0.407 4.368 3.960 0.000 0.000 0.155 86 G HA3 0.407 4.368 3.960 0.000 0.000 0.155 86 G C -1.294 173.638 174.900 0.054 0.000 1.219 86 G CA 0.104 45.225 45.100 0.035 0.000 1.356 86 G HN 0.264 nan 8.290 nan 0.000 0.687 87 S N 0.948 116.697 115.700 0.082 0.000 2.481 87 S HA 0.402 4.872 4.470 0.000 0.000 0.276 87 S C 1.436 176.113 174.600 0.129 0.000 1.247 87 S CA 0.692 58.959 58.200 0.113 0.000 1.053 87 S CB 0.669 63.977 63.200 0.179 0.000 0.925 87 S HN 1.082 nan 8.310 nan 0.000 0.491 88 T N 3.255 117.886 114.554 0.128 0.000 3.317 88 T HA 0.113 4.464 4.350 0.000 0.000 0.250 88 T C 0.272 175.112 174.700 0.233 0.000 1.106 88 T CA -0.247 61.959 62.100 0.176 0.000 0.986 88 T CB -0.680 68.298 68.868 0.183 0.000 1.010 88 T HN 0.660 nan 8.240 nan 0.000 0.560 89 Y N 3.573 123.847 120.300 -0.043 0.000 2.442 89 Y HA 0.321 4.871 4.550 0.000 0.000 0.330 89 Y C -2.113 173.617 175.900 -0.285 0.000 1.129 89 Y CA -2.623 55.339 58.100 -0.231 0.000 1.365 89 Y CB 1.061 39.149 38.460 -0.621 0.000 1.233 89 Y HN 0.107 nan 8.280 nan 0.000 0.529 90 P HA 0.101 nan 4.420 nan 0.000 0.251 90 P C -0.167 176.905 177.300 -0.380 0.000 1.718 90 P CA 0.098 62.911 63.100 -0.479 0.000 1.119 90 P CB -0.293 31.112 31.700 -0.491 0.000 1.762 91 F N 1.940 121.817 119.950 -0.122 0.000 2.161 91 F HA -0.273 4.254 4.527 0.000 0.000 0.300 91 F C 2.339 178.462 175.800 0.538 0.000 1.089 91 F CA 1.844 59.910 58.000 0.111 0.000 1.282 91 F CB -1.063 37.614 39.000 -0.538 0.000 1.010 91 F HN 0.225 nan 8.300 nan 0.000 0.485 92 N N 1.410 120.363 118.700 0.422 0.000 2.058 92 N HA -0.210 4.530 4.740 0.000 0.000 0.191 92 N C 1.668 177.316 175.510 0.231 0.000 1.037 92 N CA 1.686 54.942 53.050 0.342 0.000 0.848 92 N CB -1.214 37.378 38.487 0.176 0.000 1.021 92 N HN 0.341 nan 8.380 nan 0.000 0.422 93 L N -0.988 120.244 121.223 0.016 0.000 2.261 93 L HA -0.080 4.260 4.340 0.000 0.000 0.216 93 L C 1.835 178.568 176.870 -0.228 0.000 1.114 93 L CA 1.044 55.773 54.840 -0.185 0.000 0.777 93 L CB -0.367 41.468 42.059 -0.374 0.000 0.910 93 L HN 0.032 nan 8.230 nan 0.000 0.440 94 F N -0.819 119.192 119.950 0.102 0.000 2.187 94 F HA 0.127 4.654 4.527 0.000 0.000 0.295 94 F C 2.010 177.830 175.800 0.033 0.000 1.091 94 F CA 0.706 58.748 58.000 0.069 0.000 1.308 94 F CB -0.959 38.108 39.000 0.112 0.000 1.030 94 F HN 0.164 nan 8.300 nan 0.000 0.487 95 G N 0.330 109.320 108.800 0.318 0.000 2.552 95 G HA2 -0.374 3.586 3.960 0.000 0.000 0.265 95 G HA3 -0.374 3.586 3.960 0.000 0.000 0.265 95 G C 0.196 175.118 174.900 0.035 0.000 1.234 95 G CA 0.022 45.236 45.100 0.191 0.000 0.944 95 G HN 0.374 nan 8.290 nan 0.000 0.568 96 N N 0.281 118.987 118.700 0.011 0.000 2.740 96 N HA -0.047 4.693 4.740 0.000 0.000 0.248 96 N C 1.499 176.976 175.510 -0.054 0.000 1.062 96 N CA 3.004 56.027 53.050 -0.044 0.000 0.704 96 N CB -1.299 37.129 38.487 -0.100 0.000 0.968 96 N HN 2.463 nan 8.380 nan 0.000 0.547 97 G N -2.333 106.492 108.800 0.042 0.000 2.796 97 G HA2 -0.254 3.706 3.960 0.000 0.000 0.198 97 G HA3 -0.254 3.706 3.960 0.000 0.000 0.198 97 G C 0.660 175.758 174.900 0.330 0.000 1.062 97 G CA 0.180 45.352 45.100 0.120 0.000 0.752 97 G HN 0.194 nan 8.290 nan 0.000 0.487 98 W N 3.204 124.614 121.300 0.183 0.000 2.678 98 W HA 0.224 4.884 4.660 0.000 0.000 0.256 98 W C 2.428 179.089 176.519 0.237 0.000 1.280 98 W CA 1.042 58.575 57.345 0.314 0.000 1.345 98 W CB -0.221 29.460 29.460 0.368 0.000 1.118 98 W HN 0.647 nan 8.180 nan 0.000 0.629 99 E N 1.832 122.223 120.200 0.319 0.000 2.267 99 E HA -0.260 4.090 4.350 0.000 0.000 0.197 99 E C 1.420 178.070 176.600 0.084 0.000 0.998 99 E CA 1.738 58.243 56.400 0.175 0.000 0.830 99 E CB -0.733 29.025 29.700 0.097 0.000 0.751 99 E HN 0.438 nan 8.360 nan 0.000 0.491 100 K N 0.131 120.534 120.400 0.004 0.000 2.515 100 K HA -0.060 4.260 4.320 0.000 0.000 0.196 100 K C 0.857 177.306 176.600 -0.251 0.000 1.038 100 K CA 0.788 56.979 56.287 -0.160 0.000 0.967 100 K CB -0.147 32.194 32.500 -0.264 0.000 0.780 100 K HN 0.165 nan 8.250 nan 0.000 0.483 104 K N 0.715 121.122 120.400 0.010 0.000 2.110 104 K HA 0.449 4.769 4.320 0.000 0.000 0.263 104 K C 1.163 177.767 176.600 0.008 0.000 0.975 104 K CA -0.321 55.969 56.287 0.006 0.000 0.895 104 K CB 0.353 32.857 32.500 0.006 0.000 1.060 104 K HN 0.609 nan 8.250 nan 0.000 0.448 105 L N 0.487 121.714 121.223 0.007 0.000 2.082 105 L HA -0.327 4.013 4.340 0.000 0.000 0.223 105 L C 1.665 178.543 176.870 0.013 0.000 1.086 105 L CA 2.653 57.500 54.840 0.012 0.000 0.793 105 L CB 0.003 42.069 42.059 0.012 0.000 0.896 105 L HN 1.035 nan 8.230 nan 0.000 0.441 106 D N -2.797 117.610 120.400 0.010 0.000 2.349 106 D HA -0.097 4.544 4.640 0.000 0.000 0.214 106 D C 1.827 178.133 176.300 0.010 0.000 1.063 106 D CA 0.116 54.122 54.000 0.010 0.000 0.847 106 D CB 0.097 40.902 40.800 0.008 0.000 0.933 106 D HN 0.353 nan 8.370 nan 0.000 0.513 107 Q N 0.085 119.891 119.800 0.011 0.000 2.096 107 Q HA 0.143 4.483 4.340 0.000 0.000 0.197 107 Q C 1.015 177.023 176.000 0.014 0.000 0.964 107 Q CA 0.294 56.104 55.803 0.012 0.000 0.838 107 Q CB 0.255 29.001 28.738 0.014 0.000 0.906 107 Q HN 0.273 nan 8.270 nan 0.000 0.444 108 L N 1.261 122.493 121.223 0.014 0.000 2.394 108 L HA 0.067 4.407 4.340 0.000 0.000 0.229 108 L C -1.899 174.979 176.870 0.015 0.000 1.225 108 L CA -1.353 53.497 54.840 0.016 0.000 0.829 108 L CB -0.314 41.756 42.059 0.018 0.000 1.195 108 L HN 0.183 nan 8.230 nan 0.000 0.548 109 P HA 0.511 nan 4.420 nan 0.000 0.285 109 P C -1.393 175.911 177.300 0.007 0.000 1.280 109 P CA -0.398 62.708 63.100 0.009 0.000 0.862 109 P CB 1.414 33.118 31.700 0.007 0.000 1.153 110 I N 0.620 121.191 120.570 0.002 0.000 2.571 110 I HA 0.296 4.466 4.170 0.000 0.000 0.286 110 I C 0.862 176.972 176.117 -0.012 0.000 1.134 110 I CA -0.567 60.730 61.300 -0.005 0.000 1.052 110 I CB 2.438 40.438 38.000 0.000 0.000 1.237 110 I HN 0.126 nan 8.210 nan 0.000 0.435 111 K N 3.649 124.037 120.400 -0.020 0.000 2.459 111 K HA 0.356 4.676 4.320 0.000 0.000 0.193 111 K C 0.748 177.333 176.600 -0.025 0.000 1.030 111 K CA 0.334 56.608 56.287 -0.022 0.000 1.026 111 K CB 0.572 33.056 32.500 -0.027 0.000 0.809 111 K HN 0.968 nan 8.250 nan 0.000 0.504 112 G N 1.023 109.805 108.800 -0.029 0.000 2.346 112 G HA2 -0.105 3.855 3.960 0.000 0.000 0.294 112 G HA3 -0.105 3.855 3.960 0.000 0.000 0.294 112 G C -1.835 173.040 174.900 -0.042 0.000 1.294 112 G CA -0.971 44.112 45.100 -0.028 0.000 0.962 112 G HN 0.008 nan 8.290 nan 0.000 0.508 113 D N 0.041 120.419 120.400 -0.037 0.000 2.348 113 D HA 0.598 5.238 4.640 0.000 0.000 0.249 113 D C 0.256 176.524 176.300 -0.054 0.000 1.110 113 D CA 0.254 54.225 54.000 -0.048 0.000 0.967 113 D CB 1.098 41.881 40.800 -0.029 0.000 1.139 113 D HN 0.368 nan 8.370 nan 0.000 0.466 114 T N 0.894 115.408 114.554 -0.066 0.000 2.771 114 T HA 0.533 4.883 4.350 0.000 0.000 0.281 114 T C 0.163 174.837 174.700 -0.043 0.000 0.982 114 T CA -0.446 61.618 62.100 -0.059 0.000 0.978 114 T CB 0.506 69.328 68.868 -0.077 0.000 0.930 114 T HN 0.150 nan 8.240 nan 0.000 0.447 115 I N 4.203 124.749 120.570 -0.040 0.000 2.439 115 I HA 0.437 4.607 4.170 0.000 0.000 0.285 115 I C -0.714 175.373 176.117 -0.049 0.000 1.021 115 I CA -0.750 60.525 61.300 -0.040 0.000 1.091 115 I CB 1.417 39.395 38.000 -0.037 0.000 1.242 115 I HN 0.487 nan 8.210 nan 0.000 0.439 116 I N 5.638 126.176 120.570 -0.053 0.000 2.377 116 I HA 0.400 4.570 4.170 0.000 0.000 0.293 116 I C 1.030 177.081 176.117 -0.110 0.000 0.987 116 I CA -0.261 60.997 61.300 -0.071 0.000 1.185 116 I CB 1.764 39.734 38.000 -0.051 0.000 1.341 116 I HN 0.569 nan 8.210 nan 0.000 0.455 117 G N 4.814 113.523 108.800 -0.151 0.000 2.514 117 G HA2 0.164 4.124 3.960 0.000 0.000 0.245 117 G HA3 0.164 4.124 3.960 0.000 0.000 0.245 117 G C -0.366 174.326 174.900 -0.348 0.000 1.488 117 G CA -0.425 44.534 45.100 -0.236 0.000 1.063 117 G HN 0.657 nan 8.290 nan 0.000 0.557 118 N N -0.672 117.653 118.700 -0.625 0.000 2.430 118 N HA 0.408 5.149 4.740 0.000 0.000 0.298 118 N C -0.444 174.631 175.510 -0.725 0.000 1.130 118 N CA -0.285 52.257 53.050 -0.846 0.000 0.894 118 N CB 1.623 39.037 38.487 -1.789 0.000 1.209 118 N HN 0.521 nan 8.380 nan 0.000 0.503 119 D N -0.659 119.539 120.400 -0.336 0.000 2.837 119 D HA -0.169 4.471 4.640 0.000 0.000 0.230 119 D C -0.941 175.326 176.300 -0.054 0.000 1.152 119 D CA 0.602 54.578 54.000 -0.039 0.000 0.736 119 D CB -0.791 40.055 40.800 0.076 0.000 1.084 119 D HN 0.299 nan 8.370 nan 0.000 0.429 120 V N -1.082 118.784 119.914 -0.080 0.000 2.472 120 V HA 0.722 4.842 4.120 0.000 0.000 0.290 120 V C -0.481 175.683 176.094 0.118 0.000 1.037 120 V CA -0.817 61.465 62.300 -0.030 0.000 0.908 120 V CB 1.659 33.419 31.823 -0.106 0.000 0.985 120 V HN 0.258 nan 8.190 nan 0.000 0.454 121 W N 7.261 128.520 121.300 -0.068 0.000 2.318 121 W HA 0.754 5.414 4.660 0.000 0.000 0.315 121 W C -1.159 175.327 176.519 -0.055 0.000 1.033 121 W CA -2.005 55.312 57.345 -0.047 0.000 1.275 121 W CB 0.871 30.326 29.460 -0.008 0.000 1.250 121 W HN 0.625 nan 8.180 nan 0.000 0.421 122 I N 6.244 126.805 120.570 -0.016 0.000 2.359 122 I HA 0.505 4.675 4.170 0.000 0.000 0.294 122 I C 1.226 177.182 176.117 -0.268 0.000 0.987 122 I CA -0.501 60.687 61.300 -0.186 0.000 1.225 122 I CB 1.279 39.239 38.000 -0.067 0.000 1.366 122 I HN 0.575 nan 8.210 nan 0.000 0.466 123 G N 4.410 112.988 108.800 -0.371 0.000 2.621 123 G HA2 0.178 4.138 3.960 0.000 0.000 0.271 123 G HA3 0.178 4.138 3.960 0.000 0.000 0.271 123 G C -0.293 174.545 174.900 -0.102 0.000 1.236 123 G CA -0.620 44.288 45.100 -0.319 0.000 0.958 123 G HN 0.576 nan 8.290 nan 0.000 0.512 124 K N -0.010 120.361 120.400 -0.049 0.000 2.524 124 K HA -0.043 4.278 4.320 0.000 0.000 0.279 124 K C -0.109 176.491 176.600 -0.000 0.000 0.993 124 K CA 0.540 56.827 56.287 0.001 0.000 1.030 124 K CB 0.111 32.616 32.500 0.009 0.000 0.891 124 K HN 0.516 nan 8.250 nan 0.000 0.488 125 D N 0.812 121.235 120.400 0.038 0.000 2.882 125 D HA -0.166 4.475 4.640 0.000 0.000 0.229 125 D C -0.613 175.697 176.300 0.017 0.000 1.167 125 D CA 0.663 54.685 54.000 0.038 0.000 0.759 125 D CB -0.920 39.894 40.800 0.023 0.000 1.088 125 D HN 0.159 nan 8.370 nan 0.000 0.425 126 V N 0.273 120.193 119.914 0.010 0.000 2.649 126 V HA 0.323 4.443 4.120 0.000 0.000 0.292 126 V C 0.916 177.013 176.094 0.005 0.000 1.055 126 V CA -0.591 61.701 62.300 -0.013 0.000 1.023 126 V CB 2.086 33.882 31.823 -0.044 0.000 0.992 126 V HN -0.047 nan 8.190 nan 0.000 0.480 127 V N 5.739 125.649 119.914 -0.006 0.000 2.334 127 V HA 0.445 4.565 4.120 0.000 0.000 0.281 127 V C 0.110 176.196 176.094 -0.012 0.000 1.016 127 V CA -0.394 61.905 62.300 -0.002 0.000 0.832 127 V CB 1.061 32.883 31.823 -0.001 0.000 0.999 127 V HN 0.548 nan 8.190 nan 0.000 0.439 131 G N 0.090 108.856 108.800 -0.057 0.000 2.148 131 G HA2 -0.050 3.910 3.960 0.000 0.000 0.254 131 G HA3 -0.050 3.910 3.960 0.000 0.000 0.254 131 G C 0.104 174.982 174.900 -0.037 0.000 0.981 131 G CA 0.108 45.182 45.100 -0.044 0.000 0.670 131 G HN 1.223 nan 8.290 nan 0.000 0.528 132 V N -2.516 117.374 119.914 -0.040 0.000 2.567 132 V HA 0.818 4.938 4.120 0.000 0.000 0.289 132 V C 0.093 176.165 176.094 -0.036 0.000 1.049 132 V CA -1.072 61.207 62.300 -0.035 0.000 0.969 132 V CB 1.577 33.379 31.823 -0.036 0.000 0.995 132 V HN 0.259 nan 8.190 nan 0.000 0.471 133 K N 5.828 126.209 120.400 -0.032 0.000 2.394 133 K HA 0.642 4.962 4.320 0.000 0.000 0.260 133 K C -1.037 175.541 176.600 -0.036 0.000 0.967 133 K CA -0.385 55.882 56.287 -0.033 0.000 0.855 133 K CB 1.916 34.401 32.500 -0.025 0.000 1.101 133 K HN 0.704 nan 8.250 nan 0.000 0.433 134 I N 2.115 122.657 120.570 -0.048 0.000 2.359 134 I HA 0.294 4.464 4.170 0.000 0.000 0.294 134 I C 0.821 176.895 176.117 -0.073 0.000 0.987 134 I CA -0.754 60.512 61.300 -0.057 0.000 1.225 134 I CB 1.669 39.630 38.000 -0.065 0.000 1.366 134 I HN 0.644 nan 8.210 nan 0.000 0.466 135 G N 4.249 113.010 108.800 -0.065 0.000 2.528 135 G HA2 0.208 4.168 3.960 0.000 0.000 0.289 135 G HA3 0.208 4.168 3.960 0.000 0.000 0.289 135 G C -0.311 174.498 174.900 -0.151 0.000 1.192 135 G CA -0.556 44.501 45.100 -0.072 0.000 0.921 135 G HN 0.636 nan 8.290 nan 0.000 0.512 136 D N -0.481 119.800 120.400 -0.197 0.000 2.478 136 D HA 0.233 4.873 4.640 0.000 0.000 0.234 136 D C 1.401 177.412 176.300 -0.481 0.000 1.154 136 D CA 1.620 55.382 54.000 -0.397 0.000 0.874 136 D CB 0.700 41.218 40.800 -0.471 0.000 1.198 136 D HN 0.930 nan 8.370 nan 0.000 0.455 137 G N 0.057 108.462 108.800 -0.657 0.000 2.184 137 G HA2 -0.186 3.774 3.960 0.000 0.000 0.264 137 G HA3 -0.186 3.774 3.960 0.000 0.000 0.264 137 G C 0.454 174.985 174.900 -0.616 0.000 0.975 137 G CA 0.475 44.904 45.100 -1.118 0.000 0.642 137 G HN 0.883 nan 8.290 nan 0.000 0.536 138 A N -0.592 122.037 122.820 -0.318 0.000 2.272 138 A HA 0.837 5.157 4.320 0.000 0.000 0.275 138 A C 0.135 177.681 177.584 -0.064 0.000 1.096 138 A CA 0.001 51.947 52.037 -0.151 0.000 0.822 138 A CB 0.674 19.606 19.000 -0.113 0.000 1.088 138 A HN 0.894 nan 8.150 nan 0.000 0.495 139 I N 0.888 121.421 120.570 -0.061 0.000 2.548 139 I HA 0.314 4.484 4.170 0.000 0.000 0.287 139 I C -0.720 175.290 176.117 -0.179 0.000 1.103 139 I CA -0.755 60.490 61.300 -0.092 0.000 1.049 139 I CB 2.138 40.119 38.000 -0.031 0.000 1.232 139 I HN 0.549 nan 8.210 nan 0.000 0.429 140 V N 3.237 123.003 119.914 -0.247 0.000 2.472 140 V HA 0.876 4.997 4.120 0.000 0.000 0.290 140 V C 0.399 176.295 176.094 -0.331 0.000 1.037 140 V CA -0.463 61.700 62.300 -0.228 0.000 0.908 140 V CB 1.384 33.108 31.823 -0.164 0.000 0.985 140 V HN 0.741 nan 8.190 nan 0.000 0.454 141 A N 4.092 126.762 122.820 -0.249 0.000 2.340 141 A HA 0.826 5.147 4.320 0.000 0.000 0.268 141 A C 0.910 178.374 177.584 -0.201 0.000 1.100 141 A CA -0.018 51.866 52.037 -0.255 0.000 0.803 141 A CB 0.400 19.299 19.000 -0.168 0.000 1.043 141 A HN 2.252 nan 8.150 nan 0.000 0.488 142 A N 1.932 124.636 122.820 -0.192 0.000 2.615 142 A HA 0.253 4.573 4.320 0.000 0.000 0.230 142 A C 0.898 178.434 177.584 -0.079 0.000 1.062 142 A CA 0.617 52.582 52.037 -0.120 0.000 0.758 142 A CB -0.384 18.567 19.000 -0.081 0.000 0.995 142 A HN 1.350 nan 8.150 nan 0.000 0.511 143 N N -0.614 118.055 118.700 -0.052 0.000 2.708 143 N HA -0.145 4.595 4.740 0.000 0.000 0.249 143 N C -0.415 175.071 175.510 -0.039 0.000 1.097 143 N CA 1.394 54.424 53.050 -0.033 0.000 0.710 143 N CB -1.366 37.106 38.487 -0.025 0.000 1.032 143 N HN 0.577 nan 8.380 nan 0.000 0.551 144 S N -0.053 115.616 115.700 -0.051 0.000 2.489 144 S HA 0.508 4.978 4.470 0.000 0.000 0.291 144 S C 0.476 175.053 174.600 -0.039 0.000 1.151 144 S CA -0.631 57.538 58.200 -0.051 0.000 1.082 144 S CB 2.615 65.772 63.200 -0.072 0.000 1.019 144 S HN 0.054 nan 8.310 nan 0.000 0.492 145 V N 4.327 124.221 119.914 -0.033 0.000 2.318 145 V HA 0.271 4.391 4.120 0.000 0.000 0.271 145 V C -0.254 175.821 176.094 -0.031 0.000 1.030 145 V CA -0.528 61.756 62.300 -0.027 0.000 0.844 145 V CB 1.114 32.924 31.823 -0.022 0.000 1.015 145 V HN 0.670 nan 8.190 nan 0.000 0.460 146 V N 6.559 126.453 119.914 -0.033 0.000 2.406 146 V HA 0.246 4.366 4.120 0.000 0.000 0.272 146 V C 0.690 176.766 176.094 -0.031 0.000 1.043 146 V CA 0.068 62.347 62.300 -0.035 0.000 0.915 146 V CB 1.505 33.304 31.823 -0.040 0.000 0.988 146 V HN 0.778 nan 8.190 nan 0.000 0.466 147 V N 1.516 121.412 119.914 -0.029 0.000 3.276 147 V HA 0.524 4.645 4.120 0.000 0.000 0.319 147 V C 0.182 176.261 176.094 -0.026 0.000 1.476 147 V CA -0.098 62.185 62.300 -0.027 0.000 1.097 147 V CB -0.285 31.523 31.823 -0.026 0.000 0.988 147 V HN 0.703 nan 8.190 nan 0.000 0.473 148 K N 0.799 121.183 120.400 -0.026 0.000 2.477 148 K HA 0.490 4.810 4.320 0.000 0.000 0.255 148 K C -1.340 175.245 176.600 -0.025 0.000 0.952 148 K CA -0.865 55.408 56.287 -0.023 0.000 0.826 148 K CB 2.220 34.707 32.500 -0.021 0.000 1.331 148 K HN 0.121 nan 8.250 nan 0.000 0.437 149 D N 1.837 122.224 120.400 -0.021 0.000 2.472 149 D HA 0.082 4.722 4.640 0.000 0.000 0.237 149 D C -0.065 176.223 176.300 -0.020 0.000 1.141 149 D CA 0.586 54.574 54.000 -0.021 0.000 0.875 149 D CB 0.503 41.295 40.800 -0.014 0.000 1.192 149 D HN 0.265 nan 8.370 nan 0.000 0.450 150 I N 1.256 121.811 120.570 -0.025 0.000 2.441 150 I HA 0.436 4.606 4.170 0.000 0.000 0.295 150 I C 0.384 176.493 176.117 -0.013 0.000 0.994 150 I CA -0.919 60.367 61.300 -0.023 0.000 1.144 150 I CB 1.744 39.722 38.000 -0.038 0.000 1.314 150 I HN 0.296 nan 8.210 nan 0.000 0.445 151 A N 7.067 129.890 122.820 0.004 0.000 2.279 151 A HA 0.691 5.011 4.320 0.000 0.000 0.303 151 A C -2.437 175.177 177.584 0.050 0.000 1.108 151 A CA -1.614 50.440 52.037 0.028 0.000 0.830 151 A CB -0.131 18.892 19.000 0.040 0.000 1.106 151 A HN 0.437 nan 8.150 nan 0.000 0.493 152 P HA 0.094 nan 4.420 nan 0.000 0.261 152 P C -0.640 176.835 177.300 0.292 0.000 1.158 152 P CA 1.169 64.380 63.100 0.184 0.000 0.758 152 P CB -0.313 31.561 31.700 0.289 0.000 0.763 156 A N 2.510 125.285 122.820 -0.074 0.000 2.387 156 A HA 1.112 5.432 4.320 0.000 0.000 0.303 156 A C -0.078 177.453 177.584 -0.088 0.000 1.145 156 A CA -0.088 51.908 52.037 -0.068 0.000 0.801 156 A CB 1.916 20.881 19.000 -0.060 0.000 1.342 156 A HN 1.888 nan 8.150 nan 0.000 0.440 157 G N -1.762 106.994 108.800 -0.073 0.000 2.377 157 G HA2 0.749 4.710 3.960 0.000 0.000 0.297 157 G HA3 0.749 4.710 3.960 0.000 0.000 0.297 157 G C -0.174 174.692 174.900 -0.057 0.000 1.547 157 G CA 0.610 45.663 45.100 -0.078 0.000 0.833 157 G HN 2.709 nan 8.290 nan 0.000 0.583 158 G N -0.712 108.056 108.800 -0.053 0.000 2.479 158 G HA2 0.332 4.292 3.960 0.000 0.000 0.686 158 G HA3 0.332 4.292 3.960 0.000 0.000 0.686 158 G C -0.913 173.966 174.900 -0.035 0.000 1.295 158 G CA -0.091 44.985 45.100 -0.040 0.000 0.922 158 G HN 1.382 nan 8.290 nan 0.000 0.582 159 N N 1.002 119.686 118.700 -0.028 0.000 2.491 159 N HA 0.636 5.377 4.740 0.000 0.000 0.274 159 N C -2.006 173.492 175.510 -0.021 0.000 1.023 159 N CA -1.284 51.751 53.050 -0.024 0.000 0.902 159 N CB 1.592 40.066 38.487 -0.021 0.000 1.267 159 N HN 0.614 nan 8.380 nan 0.000 0.503 160 P HA 0.175 nan 4.420 nan 0.000 0.271 160 P C -0.731 176.553 177.300 -0.027 0.000 1.216 160 P CA -0.464 62.623 63.100 -0.023 0.000 0.776 160 P CB 0.996 32.683 31.700 -0.021 0.000 0.881 161 A N 3.415 126.217 122.820 -0.031 0.000 2.546 161 A HA 0.153 4.474 4.320 0.000 0.000 0.243 161 A C 0.236 177.800 177.584 -0.033 0.000 1.063 161 A CA 0.099 52.113 52.037 -0.037 0.000 0.757 161 A CB -0.774 18.199 19.000 -0.045 0.000 0.991 161 A HN 0.702 nan 8.150 nan 0.000 0.503 162 N N 0.484 119.165 118.700 -0.033 0.000 2.453 162 N HA 0.432 5.172 4.740 0.000 0.000 0.290 162 N C -0.976 174.516 175.510 -0.030 0.000 1.250 162 N CA -0.670 52.364 53.050 -0.027 0.000 0.815 162 N CB 1.147 39.621 38.487 -0.022 0.000 1.381 162 N HN 0.740 nan 8.380 nan 0.000 0.510 163 E N 0.424 120.610 120.200 -0.023 0.000 2.313 163 E HA 0.234 4.585 4.350 0.000 0.000 0.276 163 E C 0.212 176.800 176.600 -0.020 0.000 1.031 163 E CA 0.038 56.424 56.400 -0.022 0.000 0.857 163 E CB 1.205 30.898 29.700 -0.012 0.000 1.040 163 E HN 0.444 nan 8.360 nan 0.000 0.408 164 I N 1.884 122.440 120.570 -0.024 0.000 3.341 164 I HA 0.161 4.332 4.170 0.000 0.000 0.243 164 I C 0.790 176.897 176.117 -0.017 0.000 1.094 164 I CA 0.547 61.834 61.300 -0.022 0.000 1.507 164 I CB 0.357 38.339 38.000 -0.030 0.000 1.441 164 I HN 0.416 nan 8.210 nan 0.000 0.465 165 K N 0.555 120.943 120.400 -0.020 0.000 2.499 165 K HA 0.636 4.956 4.320 0.000 0.000 0.277 165 K C -1.068 175.520 176.600 -0.019 0.000 1.025 165 K CA -0.693 55.585 56.287 -0.016 0.000 0.900 165 K CB 0.634 33.122 32.500 -0.019 0.000 1.494 165 K HN 0.107 nan 8.250 nan 0.000 0.442 166 Q N 1.010 120.803 119.800 -0.012 0.000 2.256 166 Q HA 0.284 4.624 4.340 0.000 0.000 0.254 166 Q C 0.705 176.653 176.000 -0.088 0.000 0.916 166 Q CA -0.503 55.295 55.803 -0.009 0.000 0.932 166 Q CB 1.307 30.065 28.738 0.032 0.000 1.207 166 Q HN 0.624 nan 8.270 nan 0.000 0.426 167 R N 1.498 121.879 120.500 -0.199 0.000 2.117 167 R HA -0.107 4.233 4.340 0.000 0.000 0.243 167 R C -0.097 175.750 176.300 -0.756 0.000 1.143 167 R CA 1.294 57.042 56.100 -0.587 0.000 0.968 167 R CB 0.058 29.819 30.300 -0.898 0.000 0.863 167 R HN 0.351 nan 8.270 nan 0.000 0.444 168 F N -0.734 119.273 119.950 0.094 0.000 2.629 168 F HA 0.162 4.689 4.527 0.000 0.000 0.316 168 F C 0.146 175.952 175.800 0.010 0.000 1.081 168 F CA -2.465 55.556 58.000 0.036 0.000 0.954 168 F CB 0.621 39.616 39.000 -0.009 0.000 1.337 168 F HN -0.079 nan 8.300 nan 0.000 0.474 169 D N -0.095 120.432 120.400 0.212 0.000 2.278 169 D HA -0.003 4.638 4.640 0.000 0.000 0.240 169 D C 0.368 176.716 176.300 0.080 0.000 1.347 169 D CA 0.219 54.283 54.000 0.106 0.000 0.945 169 D CB 0.667 41.508 40.800 0.069 0.000 1.175 169 D HN 0.601 nan 8.370 nan 0.000 0.519 170 Q N -1.229 118.596 119.800 0.043 0.000 2.317 170 Q HA 0.022 4.362 4.340 0.000 0.000 0.220 170 Q C 1.804 177.806 176.000 0.003 0.000 0.873 170 Q CA 0.727 56.546 55.803 0.026 0.000 0.936 170 Q CB 0.202 28.958 28.738 0.029 0.000 1.105 170 Q HN 0.749 nan 8.270 nan 0.000 0.520 171 D N 0.477 120.876 120.400 -0.002 0.000 2.092 171 D HA -0.185 4.455 4.640 0.000 0.000 0.193 171 D C 1.880 178.153 176.300 -0.045 0.000 0.994 171 D CA 1.987 55.977 54.000 -0.018 0.000 0.828 171 D CB -0.853 39.936 40.800 -0.017 0.000 0.963 171 D HN 0.211 nan 8.370 nan 0.000 0.450 172 T N 0.088 114.605 114.554 -0.062 0.000 2.643 172 T HA -0.069 4.281 4.350 0.000 0.000 0.264 172 T C 2.275 176.866 174.700 -0.181 0.000 1.045 172 T CA 1.250 63.270 62.100 -0.134 0.000 1.155 172 T CB -0.379 68.387 68.868 -0.171 0.000 0.863 172 T HN 0.494 nan 8.240 nan 0.000 0.420 173 I N 1.680 122.148 120.570 -0.170 0.000 2.068 173 I HA -0.285 3.885 4.170 0.000 0.000 0.238 173 I C 2.499 178.555 176.117 -0.101 0.000 1.046 173 I CA 1.495 62.651 61.300 -0.241 0.000 1.306 173 I CB -0.544 37.408 38.000 -0.080 0.000 1.023 173 I HN 0.157 nan 8.210 nan 0.000 0.399 174 N N 0.408 119.089 118.700 -0.033 0.000 2.192 174 N HA -0.253 4.487 4.740 0.000 0.000 0.188 174 N C 2.002 177.505 175.510 -0.013 0.000 1.013 174 N CA 1.950 55.000 53.050 -0.001 0.000 0.863 174 N CB -0.578 37.912 38.487 0.005 0.000 0.990 174 N HN 0.562 nan 8.380 nan 0.000 0.430 175 Q N 0.529 120.303 119.800 -0.043 0.000 2.096 175 Q HA 0.140 4.480 4.340 0.000 0.000 0.197 175 Q C 2.300 178.264 176.000 -0.061 0.000 0.964 175 Q CA 0.896 56.671 55.803 -0.047 0.000 0.838 175 Q CB -0.896 27.807 28.738 -0.058 0.000 0.906 175 Q HN 0.412 nan 8.270 nan 0.000 0.444 176 L N -0.090 121.075 121.223 -0.097 0.000 2.191 176 L HA -0.062 4.278 4.340 0.000 0.000 0.212 176 L C 2.490 179.372 176.870 0.021 0.000 1.103 176 L CA 0.821 55.617 54.840 -0.073 0.000 0.769 176 L CB -0.094 41.858 42.059 -0.177 0.000 0.908 176 L HN 0.370 nan 8.230 nan 0.000 0.438 177 L N -1.109 120.157 121.223 0.071 0.000 2.418 177 L HA -0.107 4.234 4.340 0.000 0.000 0.218 177 L C 1.889 178.796 176.870 0.062 0.000 1.125 177 L CA 0.279 55.217 54.840 0.164 0.000 0.835 177 L CB -0.261 41.900 42.059 0.171 0.000 0.953 177 L HN 0.233 nan 8.230 nan 0.000 0.454 178 D N 0.566 120.966 120.400 -0.000 0.000 2.107 178 D HA -0.124 4.516 4.640 0.000 0.000 0.204 178 D C 2.169 178.427 176.300 -0.071 0.000 0.978 178 D CA 1.315 55.306 54.000 -0.015 0.000 0.852 178 D CB 0.079 40.875 40.800 -0.007 0.000 1.008 178 D HN 0.333 nan 8.370 nan 0.000 0.458 179 I N -1.140 119.363 120.570 -0.113 0.000 2.286 179 I HA -0.143 4.028 4.170 0.000 0.000 0.248 179 I C -0.049 175.838 176.117 -0.384 0.000 1.115 179 I CA 1.047 62.272 61.300 -0.125 0.000 1.392 179 I CB -0.125 37.845 38.000 -0.051 0.000 1.065 179 I HN -0.108 nan 8.210 nan 0.000 0.418 180 K N 1.782 121.759 120.400 -0.706 0.000 3.372 180 K HA -0.193 4.127 4.320 0.000 0.000 0.272 180 K C 0.609 176.109 176.600 -1.833 0.000 1.037 180 K CA 0.924 56.391 56.287 -1.368 0.000 0.777 180 K CB -2.021 30.093 32.500 -0.642 0.000 1.347 180 K HN 0.906 nan 8.250 nan 0.000 0.460 181 W N 0.138 120.304 121.300 -1.890 0.000 2.341 181 W HA -0.246 4.414 4.660 0.000 0.000 0.283 181 W C 1.240 177.001 176.519 -1.263 0.000 1.215 181 W CA 1.409 57.484 57.345 -2.117 0.000 1.211 181 W CB -1.286 27.278 29.460 -1.493 0.000 1.131 181 W HN 0.507 nan 8.180 nan 0.000 0.552 182 W N 1.714 122.155 121.300 -1.430 0.000 2.465 182 W HA 0.026 4.686 4.660 0.000 0.000 0.268 182 W C 1.582 177.963 176.519 -0.230 0.000 1.242 182 W CA 1.067 57.782 57.345 -1.049 0.000 1.248 182 W CB -1.879 27.002 29.460 -0.965 0.000 1.118 182 W HN -0.249 nan 8.180 nan 0.000 0.587 183 N N -0.264 118.294 118.700 -0.237 0.000 2.457 183 N HA -0.083 4.658 4.740 0.000 0.000 0.180 183 N C 0.142 175.762 175.510 0.184 0.000 1.050 183 N CA 0.552 53.628 53.050 0.044 0.000 0.906 183 N CB -0.415 38.067 38.487 -0.008 0.000 0.968 183 N HN 0.036 nan 8.380 nan 0.000 0.445 184 W N 2.366 123.700 121.300 0.058 0.000 2.148 184 W HA 0.187 4.847 4.660 0.000 0.000 0.347 184 W C -1.871 174.727 176.519 0.130 0.000 1.288 184 W CA -2.204 55.189 57.345 0.080 0.000 1.252 184 W CB -1.094 28.415 29.460 0.080 0.000 1.156 184 W HN -0.064 nan 8.180 nan 0.000 0.580 185 P HA -0.062 nan 4.420 nan 0.000 0.265 185 P C 1.023 178.475 177.300 0.252 0.000 1.193 185 P CA 0.048 63.287 63.100 0.233 0.000 0.765 185 P CB 0.536 32.318 31.700 0.136 0.000 0.823 186 I N 3.065 123.783 120.570 0.247 0.000 2.454 186 I HA -0.229 3.941 4.170 0.000 0.000 0.254 186 I C 1.102 177.319 176.117 0.167 0.000 1.156 186 I CA 1.641 63.084 61.300 0.239 0.000 1.433 186 I CB -0.412 37.742 38.000 0.256 0.000 1.082 186 I HN 0.300 nan 8.210 nan 0.000 0.432 187 D N -0.507 119.970 120.400 0.129 0.000 2.363 187 D HA -0.088 4.552 4.640 0.000 0.000 0.226 187 D C 1.723 178.051 176.300 0.047 0.000 1.020 187 D CA 0.884 54.932 54.000 0.080 0.000 0.892 187 D CB -0.381 40.457 40.800 0.062 0.000 0.900 187 D HN 0.441 nan 8.370 nan 0.000 0.531 188 I N -0.527 120.082 120.570 0.064 0.000 3.883 188 I HA 0.101 4.271 4.170 0.000 0.000 0.305 188 I C 2.123 178.274 176.117 0.058 0.000 1.247 188 I CA -0.145 61.147 61.300 -0.014 0.000 1.350 188 I CB 0.370 38.303 38.000 -0.111 0.000 1.194 188 I HN -0.124 nan 8.210 nan 0.000 0.441 189 I N 1.368 122.076 120.570 0.229 0.000 2.226 189 I HA -0.287 3.883 4.170 0.000 0.000 0.245 189 I C 2.233 178.414 176.117 0.106 0.000 1.100 189 I CA 1.237 62.712 61.300 0.292 0.000 1.374 189 I CB -0.516 37.683 38.000 0.331 0.000 1.057 189 I HN 0.320 nan 8.210 nan 0.000 0.413 190 N N 1.118 119.865 118.700 0.079 0.000 2.060 190 N HA -0.210 4.530 4.740 0.000 0.000 0.195 190 N C 1.297 176.808 175.510 0.002 0.000 1.028 190 N CA 1.373 54.443 53.050 0.034 0.000 0.861 190 N CB -0.265 38.247 38.487 0.043 0.000 1.029 190 N HN 0.409 nan 8.380 nan 0.000 0.428 191 E N 0.393 120.591 120.200 -0.004 0.000 2.416 191 E HA 0.062 4.412 4.350 0.000 0.000 0.189 191 E C 0.088 176.666 176.600 -0.036 0.000 1.091 191 E CA 0.187 56.570 56.400 -0.027 0.000 0.889 191 E CB -0.071 29.603 29.700 -0.043 0.000 1.015 191 E HN 0.415 nan 8.360 nan 0.000 0.479 192 N N -0.270 118.412 118.700 -0.030 0.000 1.938 192 N HA 0.112 4.852 4.740 0.000 0.000 0.225 192 N C 1.452 176.893 175.510 -0.115 0.000 1.400 192 N CA -0.058 52.970 53.050 -0.036 0.000 0.772 192 N CB 0.695 39.221 38.487 0.064 0.000 1.124 192 N HN 0.081 nan 8.380 nan 0.000 0.513 193 I N 1.669 122.160 120.570 -0.132 0.000 2.068 193 I HA -0.307 3.863 4.170 0.000 0.000 0.238 193 I C 1.806 177.806 176.117 -0.195 0.000 1.046 193 I CA 1.694 62.872 61.300 -0.203 0.000 1.306 193 I CB -0.335 37.586 38.000 -0.133 0.000 1.023 193 I HN -0.021 nan 8.210 nan 0.000 0.399 194 D N 1.118 121.442 120.400 -0.127 0.000 2.172 194 D HA -0.213 4.428 4.640 0.000 0.000 0.196 194 D C 2.265 178.490 176.300 -0.125 0.000 0.999 194 D CA 2.265 56.200 54.000 -0.108 0.000 0.856 194 D CB -0.139 40.617 40.800 -0.074 0.000 0.934 194 D HN 0.413 nan 8.370 nan 0.000 0.453 195 K N 0.239 120.560 120.400 -0.130 0.000 2.366 195 K HA 0.084 4.404 4.320 0.000 0.000 0.198 195 K C 2.050 178.531 176.600 -0.198 0.000 1.044 195 K CA 0.308 56.517 56.287 -0.131 0.000 0.973 195 K CB -0.560 31.884 32.500 -0.093 0.000 0.767 195 K HN 0.228 nan 8.250 nan 0.000 0.475 196 I N 0.191 120.582 120.570 -0.298 0.000 3.059 196 I HA 0.012 4.182 4.170 0.000 0.000 0.270 196 I C 1.693 177.594 176.117 -0.361 0.000 1.238 196 I CA 0.527 61.534 61.300 -0.488 0.000 1.478 196 I CB 0.291 37.737 38.000 -0.923 0.000 1.097 196 I HN 0.181 nan 8.210 nan 0.000 0.455 197 L N 0.396 121.473 121.223 -0.243 0.000 2.529 197 L HA 0.016 4.356 4.340 0.000 0.000 0.223 197 L C 0.957 177.769 176.870 -0.097 0.000 1.113 197 L CA 0.337 55.088 54.840 -0.150 0.000 0.861 197 L CB -0.145 41.840 42.059 -0.123 0.000 1.012 197 L HN 0.304 nan 8.230 nan 0.000 0.461 198 D N -3.299 117.029 120.400 -0.119 0.000 2.535 198 D HA 0.003 4.643 4.640 0.000 0.000 0.229 198 D C 0.528 176.739 176.300 -0.149 0.000 1.238 198 D CA -0.327 53.613 54.000 -0.099 0.000 0.824 198 D CB -0.065 40.691 40.800 -0.074 0.000 1.045 198 D HN -0.110 nan 8.370 nan 0.000 0.500 199 N N -0.214 118.367 118.700 -0.198 0.000 2.815 199 N HA -0.235 4.506 4.740 0.000 0.000 0.247 199 N C 0.904 176.296 175.510 -0.197 0.000 1.030 199 N CA 1.316 54.212 53.050 -0.258 0.000 0.881 199 N CB -1.620 36.597 38.487 -0.449 0.000 1.134 199 N HN 0.432 nan 8.380 nan 0.000 0.582 200 S N -0.738 114.876 115.700 -0.144 0.000 2.527 200 S HA 0.080 4.550 4.470 0.000 0.000 0.222 200 S C 1.840 176.390 174.600 -0.084 0.000 0.985 200 S CA 0.548 58.686 58.200 -0.103 0.000 0.921 200 S CB -0.054 63.098 63.200 -0.080 0.000 0.772 200 S HN 0.497 nan 8.310 nan 0.000 0.529 201 I N 2.780 123.293 120.570 -0.096 0.000 2.290 201 I HA -0.280 3.890 4.170 0.000 0.000 0.253 201 I C 2.088 178.196 176.117 -0.015 0.000 1.112 201 I CA 1.741 63.011 61.300 -0.050 0.000 1.377 201 I CB -0.320 37.633 38.000 -0.077 0.000 1.060 201 I HN 0.502 nan 8.210 nan 0.000 0.428 202 I N -0.753 119.787 120.570 -0.050 0.000 2.530 202 I HA -0.193 3.977 4.170 0.000 0.000 0.257 202 I C 1.446 177.553 176.117 -0.016 0.000 1.179 202 I CA 0.824 62.103 61.300 -0.035 0.000 1.440 202 I CB -0.750 37.209 38.000 -0.070 0.000 1.087 202 I HN 0.166 nan 8.210 nan 0.000 0.440 203 R N 0.000 120.486 120.500 -0.023 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 203 R CB 0.000 30.283 30.300 -0.028 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535