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 1jt0_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLSKH 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.498 175.510 -0.020 0.000 1.280 2 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 2 N CB 0.000 38.492 38.487 0.008 0.000 1.341 3 L N 2.943 124.162 121.223 -0.006 0.000 2.187 3 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 3 L C 2.377 179.237 176.870 -0.018 0.000 1.100 3 L CA 1.537 56.385 54.840 0.014 0.000 0.765 3 L CB -1.213 40.886 42.059 0.066 0.000 0.904 3 L HN 0.427 nan 8.230 nan 0.000 0.437 4 K N 0.446 120.752 120.400 -0.156 0.000 1.978 4 K HA -0.225 4.095 4.320 -0.000 0.000 0.214 4 K C 1.609 178.215 176.600 0.009 0.000 1.049 4 K CA 2.183 58.343 56.287 -0.212 0.000 0.939 4 K CB 0.020 32.219 32.500 -0.501 0.000 0.721 4 K HN 0.258 nan 8.250 nan 0.000 0.441 5 D N 0.569 120.962 120.400 -0.013 0.000 2.158 5 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 5 D C 1.841 178.159 176.300 0.030 0.000 0.995 5 D CA 1.004 55.020 54.000 0.027 0.000 0.846 5 D CB -0.011 40.798 40.800 0.016 0.000 0.941 5 D HN 0.049 nan 8.370 nan 0.000 0.456 6 K N 0.534 120.944 120.400 0.018 0.000 2.057 6 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 6 K C 2.065 178.669 176.600 0.007 0.000 1.049 6 K CA 0.702 56.997 56.287 0.013 0.000 0.931 6 K CB -0.451 32.057 32.500 0.013 0.000 0.714 6 K HN 0.271 nan 8.250 nan 0.000 0.440 7 I N 0.665 121.250 120.570 0.024 0.000 2.202 7 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 7 I C 2.256 178.346 176.117 -0.045 0.000 1.091 7 I CA 0.816 62.115 61.300 -0.002 0.000 1.368 7 I CB -0.219 37.822 38.000 0.067 0.000 1.058 7 I HN 0.041 nan 8.210 nan 0.000 0.410 8 L N 0.426 121.660 121.223 0.018 0.000 2.042 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 8 L C 2.653 179.522 176.870 -0.002 0.000 1.076 8 L CA 1.709 56.556 54.840 0.011 0.000 0.749 8 L CB -1.204 40.910 42.059 0.092 0.000 0.893 8 L HN 0.342 nan 8.230 nan 0.000 0.432 9 G N -0.434 108.369 108.800 0.005 0.000 2.453 9 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.215 9 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.215 9 G C 1.545 176.423 174.900 -0.037 0.000 1.201 9 G CA 0.954 46.054 45.100 -0.000 0.000 0.784 9 G HN 0.198 nan 8.290 nan 0.000 0.545 10 V N 1.687 121.566 119.914 -0.059 0.000 2.490 10 V HA -0.107 4.013 4.120 -0.000 0.000 0.250 10 V C 3.281 179.269 176.094 -0.176 0.000 1.061 10 V CA 1.882 64.126 62.300 -0.095 0.000 1.064 10 V CB -0.909 30.863 31.823 -0.086 0.000 0.670 10 V HN 0.491 nan 8.190 nan 0.000 0.461 11 A N 0.196 122.882 122.820 -0.225 0.000 1.877 11 A HA -0.260 4.059 4.320 -0.000 0.000 0.216 11 A C 2.351 179.707 177.584 -0.379 0.000 1.186 11 A CA 2.198 53.959 52.037 -0.461 0.000 0.620 11 A CB -0.513 18.254 19.000 -0.389 0.000 0.822 11 A HN 0.525 nan 8.150 nan 0.000 0.443 12 K N -0.159 120.204 120.400 -0.062 0.000 2.001 12 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 12 K C 1.949 178.565 176.600 0.027 0.000 1.050 12 K CA 1.952 58.293 56.287 0.089 0.000 0.934 12 K CB -0.317 32.222 32.500 0.064 0.000 0.718 12 K HN 0.599 nan 8.250 nan 0.000 0.443 13 E N 0.112 120.290 120.200 -0.037 0.000 2.068 13 E HA -0.254 4.096 4.350 -0.000 0.000 0.207 13 E C 2.070 178.639 176.600 -0.052 0.000 1.032 13 E CA 1.948 58.322 56.400 -0.043 0.000 0.839 13 E CB -0.159 29.506 29.700 -0.057 0.000 0.758 13 E HN 0.191 nan 8.360 nan 0.000 0.457 14 L N -0.290 120.856 121.223 -0.128 0.000 2.046 14 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 14 L C 2.124 178.970 176.870 -0.040 0.000 1.077 14 L CA 1.578 56.334 54.840 -0.141 0.000 0.747 14 L CB -0.680 41.223 42.059 -0.259 0.000 0.896 14 L HN 0.170 nan 8.230 nan 0.000 0.432 15 F N -0.727 119.215 119.950 -0.012 0.000 2.102 15 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 15 F C 2.415 178.213 175.800 -0.004 0.000 1.105 15 F CA 0.818 58.819 58.000 0.002 0.000 1.239 15 F CB -0.298 38.755 39.000 0.088 0.000 0.991 15 F HN 0.001 nan 8.300 nan 0.000 0.474 16 I N 0.317 121.003 120.570 0.194 0.000 2.163 16 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 16 I C 2.477 178.608 176.117 0.025 0.000 1.085 16 I CA 1.610 62.959 61.300 0.082 0.000 1.347 16 I CB -0.441 37.584 38.000 0.042 0.000 1.044 16 I HN 0.083 nan 8.210 nan 0.000 0.408 17 K N 0.604 121.010 120.400 0.011 0.000 2.103 17 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 17 K C 1.333 177.921 176.600 -0.021 0.000 1.052 17 K CA 1.531 57.804 56.287 -0.024 0.000 0.945 17 K CB 0.171 32.653 32.500 -0.031 0.000 0.722 17 K HN 0.316 nan 8.250 nan 0.000 0.443 18 N N -0.712 117.994 118.700 0.009 0.000 2.193 18 N HA 0.142 4.882 4.740 -0.000 0.000 0.210 18 N C 0.059 175.591 175.510 0.037 0.000 1.215 18 N CA 0.759 53.814 53.050 0.007 0.000 0.901 18 N CB 1.538 40.021 38.487 -0.007 0.000 1.060 18 N HN 0.321 nan 8.380 nan 0.000 0.508 19 G N 0.790 109.644 108.800 0.089 0.000 2.661 19 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.685 19 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.685 19 G C -0.011 174.983 174.900 0.156 0.000 1.298 19 G CA -0.160 44.993 45.100 0.088 0.000 0.855 19 G HN 0.066 nan 8.290 nan 0.000 0.560 20 Y N 1.330 121.540 120.300 -0.149 0.000 2.159 20 Y HA -0.085 4.465 4.550 -0.000 0.000 0.263 20 Y C 2.898 178.799 175.900 0.001 0.000 1.082 20 Y CA 2.572 60.511 58.100 -0.269 0.000 1.072 20 Y CB -0.697 37.417 38.460 -0.576 0.000 1.003 20 Y HN 0.610 nan 8.280 nan 0.000 0.474 21 N N 0.531 119.166 118.700 -0.108 0.000 2.069 21 N HA -0.292 4.448 4.740 -0.000 0.000 0.196 21 N C 1.864 177.311 175.510 -0.106 0.000 1.024 21 N CA 1.943 54.901 53.050 -0.154 0.000 0.869 21 N CB -0.846 37.647 38.487 0.010 0.000 1.035 21 N HN 0.557 nan 8.380 nan 0.000 0.434 22 A N 0.341 123.139 122.820 -0.038 0.000 2.024 22 A HA -0.070 4.250 4.320 -0.000 0.000 0.220 22 A C 1.123 178.686 177.584 -0.036 0.000 1.164 22 A CA 1.133 53.154 52.037 -0.027 0.000 0.643 22 A CB -0.575 18.420 19.000 -0.007 0.000 0.806 22 A HN 0.250 nan 8.150 nan 0.000 0.451 23 T N 0.968 115.508 114.554 -0.024 0.000 2.761 23 T HA 0.375 4.725 4.350 -0.000 0.000 0.296 23 T C 0.081 174.727 174.700 -0.091 0.000 0.934 23 T CA 0.193 62.263 62.100 -0.051 0.000 1.091 23 T CB 0.840 69.690 68.868 -0.029 0.000 0.896 23 T HN 0.275 nan 8.240 nan 0.000 0.515 24 T N 2.488 116.989 114.554 -0.089 0.000 2.882 24 T HA 0.205 4.555 4.350 -0.000 0.000 0.287 24 T C 1.709 176.371 174.700 -0.064 0.000 0.992 24 T CA -0.601 61.458 62.100 -0.068 0.000 1.076 24 T CB 0.692 69.533 68.868 -0.045 0.000 0.961 24 T HN 0.642 nan 8.240 nan 0.000 0.490 25 T N 3.689 118.234 114.554 -0.015 0.000 2.665 25 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 25 T C 2.142 176.852 174.700 0.017 0.000 1.035 25 T CA 1.573 63.690 62.100 0.028 0.000 1.151 25 T CB -0.906 68.057 68.868 0.159 0.000 0.862 25 T HN 0.798 nan 8.240 nan 0.000 0.438 26 G N 0.993 109.804 108.800 0.019 0.000 2.476 26 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 26 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 26 G C 1.391 176.284 174.900 -0.012 0.000 1.164 26 G CA 1.201 46.308 45.100 0.012 0.000 0.768 26 G HN 0.614 nan 8.290 nan 0.000 0.560 27 E N -0.023 120.156 120.200 -0.036 0.000 2.077 27 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 27 E C 2.533 179.092 176.600 -0.069 0.000 0.989 27 E CA 0.807 57.176 56.400 -0.053 0.000 0.800 27 E CB -0.195 29.463 29.700 -0.070 0.000 0.746 27 E HN 0.541 nan 8.360 nan 0.000 0.452 28 I N 0.452 120.963 120.570 -0.098 0.000 2.118 28 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 28 I C 2.391 178.471 176.117 -0.062 0.000 1.070 28 I CA 1.172 62.399 61.300 -0.122 0.000 1.327 28 I CB -0.302 37.596 38.000 -0.169 0.000 1.034 28 I HN 0.082 nan 8.210 nan 0.000 0.405 29 V N 0.789 120.689 119.914 -0.025 0.000 2.332 29 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 29 V C 2.448 178.545 176.094 0.006 0.000 1.055 29 V CA 2.130 64.437 62.300 0.011 0.000 1.038 29 V CB -0.962 30.888 31.823 0.045 0.000 0.651 29 V HN 0.440 nan 8.190 nan 0.000 0.450 30 K N 0.509 120.907 120.400 -0.004 0.000 1.977 30 K HA -0.200 4.120 4.320 -0.000 0.000 0.218 30 K C 2.194 178.788 176.600 -0.010 0.000 1.051 30 K CA 2.095 58.379 56.287 -0.005 0.000 0.953 30 K CB -0.394 32.099 32.500 -0.012 0.000 0.727 30 K HN 0.404 nan 8.250 nan 0.000 0.445 31 L N 0.908 122.117 121.223 -0.024 0.000 1.990 31 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 31 L C 2.583 179.442 176.870 -0.019 0.000 1.072 31 L CA 1.650 56.475 54.840 -0.026 0.000 0.755 31 L CB -0.707 41.327 42.059 -0.042 0.000 0.889 31 L HN 0.246 nan 8.230 nan 0.000 0.432 32 S N -0.931 114.757 115.700 -0.021 0.000 2.420 32 S HA -0.207 4.263 4.470 -0.000 0.000 0.237 32 S C 0.704 175.309 174.600 0.008 0.000 1.023 32 S CA 0.918 59.114 58.200 -0.007 0.000 0.991 32 S CB -0.303 62.896 63.200 -0.001 0.000 0.792 32 S HN 0.449 nan 8.310 nan 0.000 0.488 33 E N 0.238 120.444 120.200 0.009 0.000 2.340 33 E HA -0.153 4.197 4.350 -0.000 0.000 0.240 33 E C -0.100 176.517 176.600 0.028 0.000 1.154 33 E CA 0.387 56.796 56.400 0.015 0.000 0.717 33 E CB -1.289 28.418 29.700 0.011 0.000 1.250 33 E HN 0.376 nan 8.360 nan 0.000 0.386 34 S N -1.072 114.652 115.700 0.040 0.000 3.516 34 S HA 0.766 5.236 4.470 -0.000 0.000 0.288 34 S C -0.932 173.708 174.600 0.067 0.000 1.051 34 S CA 0.184 58.421 58.200 0.061 0.000 1.109 34 S CB 1.710 64.964 63.200 0.089 0.000 1.338 34 S HN 0.374 nan 8.310 nan 0.000 0.743 35 S N -0.025 115.731 115.700 0.094 0.000 2.570 35 S HA 0.541 5.011 4.470 -0.000 0.000 0.286 35 S C 0.223 174.908 174.600 0.142 0.000 1.099 35 S CA -0.827 57.431 58.200 0.097 0.000 0.913 35 S CB 1.703 64.952 63.200 0.081 0.000 1.085 35 S HN 0.683 nan 8.310 nan 0.000 0.480 36 K N 1.262 121.751 120.400 0.148 0.000 2.044 36 K HA -0.092 4.228 4.320 -0.000 0.000 0.210 36 K C 2.204 178.987 176.600 0.306 0.000 1.049 36 K CA 1.739 58.171 56.287 0.241 0.000 0.927 36 K CB -0.930 31.683 32.500 0.189 0.000 0.713 36 K HN 0.850 nan 8.250 nan 0.000 0.443 37 G N 1.028 109.947 108.800 0.199 0.000 2.475 37 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 37 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 37 G C 1.359 176.396 174.900 0.229 0.000 1.125 37 G CA 1.276 46.492 45.100 0.193 0.000 0.755 37 G HN 0.273 nan 8.290 nan 0.000 0.565 38 N N -0.115 118.710 118.700 0.208 0.000 2.173 38 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 38 N C 2.066 177.787 175.510 0.352 0.000 1.025 38 N CA 0.789 53.985 53.050 0.244 0.000 0.852 38 N CB -0.302 38.320 38.487 0.226 0.000 0.998 38 N HN 0.184 nan 8.380 nan 0.000 0.427 39 L N 0.060 121.465 121.223 0.303 0.000 2.013 39 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 39 L C 1.307 178.277 176.870 0.167 0.000 1.073 39 L CA 1.829 56.826 54.840 0.262 0.000 0.753 39 L CB -1.363 40.728 42.059 0.054 0.000 0.890 39 L HN 0.275 nan 8.230 nan 0.000 0.432 40 Y N -2.129 118.324 120.300 0.254 0.000 2.571 40 Y HA -0.173 4.377 4.550 -0.000 0.000 0.294 40 Y C 2.224 178.196 175.900 0.120 0.000 1.141 40 Y CA 1.316 59.532 58.100 0.194 0.000 1.308 40 Y CB -0.543 37.996 38.460 0.132 0.000 1.002 40 Y HN 0.380 nan 8.280 nan 0.000 0.551 41 Y N -0.332 120.010 120.300 0.070 0.000 2.220 41 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 41 Y C 1.886 177.635 175.900 -0.252 0.000 1.129 41 Y CA 1.855 59.882 58.100 -0.122 0.000 1.161 41 Y CB -0.548 37.748 38.460 -0.272 0.000 0.997 41 Y HN 0.172 nan 8.280 nan 0.000 0.522 42 H N -1.626 117.280 119.070 -0.274 0.000 2.512 42 H HA 0.153 4.709 4.556 -0.000 0.000 0.279 42 H C -0.755 174.048 175.328 -0.876 0.000 0.999 42 H CA 0.799 56.449 56.048 -0.663 0.000 1.283 42 H CB 0.050 29.366 29.762 -0.744 0.000 1.421 42 H HN 0.116 nan 8.280 nan 0.000 0.554 43 F N -0.254 119.666 119.950 -0.049 0.000 2.579 43 F HA 0.269 4.796 4.527 -0.000 0.000 0.325 43 F C 0.938 176.705 175.800 -0.054 0.000 1.162 43 F CA -1.306 56.660 58.000 -0.057 0.000 0.946 43 F CB 1.559 40.522 39.000 -0.061 0.000 1.211 43 F HN -0.240 nan 8.300 nan 0.000 0.447 44 K N 0.606 121.084 120.400 0.131 0.000 2.163 44 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 44 K C 0.634 177.387 176.600 0.255 0.000 1.048 44 K CA 1.989 58.365 56.287 0.148 0.000 0.928 44 K CB 0.120 32.681 32.500 0.102 0.000 0.716 44 K HN 0.763 nan 8.250 nan 0.000 0.459 45 T N -2.745 111.941 114.554 0.219 0.000 2.739 45 T HA 0.138 4.488 4.350 -0.000 0.000 0.303 45 T C -0.046 174.741 174.700 0.144 0.000 1.389 45 T CA -0.761 61.507 62.100 0.279 0.000 1.001 45 T CB 1.419 70.438 68.868 0.251 0.000 1.436 45 T HN 0.089 nan 8.240 nan 0.000 0.500 46 K N 0.380 120.915 120.400 0.225 0.000 2.097 46 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 46 K C 1.683 178.445 176.600 0.269 0.000 1.049 46 K CA 1.989 58.395 56.287 0.200 0.000 0.933 46 K CB -0.081 32.575 32.500 0.259 0.000 0.717 46 K HN 0.657 nan 8.250 nan 0.000 0.442 47 E N 0.441 120.797 120.200 0.260 0.000 2.038 47 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 47 E C 1.887 178.549 176.600 0.104 0.000 1.000 47 E CA 1.545 58.043 56.400 0.163 0.000 0.803 47 E CB -0.364 29.383 29.700 0.077 0.000 0.750 47 E HN 0.371 nan 8.360 nan 0.000 0.448 48 N N 0.783 119.553 118.700 0.117 0.000 2.149 48 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 48 N C 1.731 177.302 175.510 0.101 0.000 1.019 48 N CA 0.565 53.688 53.050 0.122 0.000 0.857 48 N CB -0.175 38.416 38.487 0.173 0.000 0.997 48 N HN 0.043 nan 8.380 nan 0.000 0.426 49 L N -0.320 120.906 121.223 0.004 0.000 2.127 49 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 49 L C 1.697 178.547 176.870 -0.033 0.000 1.089 49 L CA 1.501 56.171 54.840 -0.282 0.000 0.757 49 L CB -0.672 41.124 42.059 -0.439 0.000 0.899 49 L HN 0.210 nan 8.230 nan 0.000 0.434 50 F N -1.399 118.451 119.950 -0.166 0.000 2.118 50 F HA -0.164 4.363 4.527 -0.000 0.000 0.293 50 F C 2.097 177.718 175.800 -0.299 0.000 1.102 50 F CA 0.884 58.666 58.000 -0.364 0.000 1.247 50 F CB 0.021 38.472 39.000 -0.915 0.000 1.017 50 F HN -0.025 nan 8.300 nan 0.000 0.475 51 L N 0.741 121.778 121.223 -0.310 0.000 2.043 51 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 51 L C 2.418 179.184 176.870 -0.173 0.000 1.075 51 L CA 1.610 56.297 54.840 -0.254 0.000 0.752 51 L CB -1.589 40.447 42.059 -0.038 0.000 0.891 51 L HN 0.241 nan 8.230 nan 0.000 0.432 52 E N 0.081 120.245 120.200 -0.060 0.000 2.021 52 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 52 E C 2.322 178.905 176.600 -0.029 0.000 1.015 52 E CA 1.327 57.743 56.400 0.027 0.000 0.824 52 E CB -0.352 29.450 29.700 0.171 0.000 0.762 52 E HN 0.446 nan 8.360 nan 0.000 0.454 53 I N 0.810 121.337 120.570 -0.072 0.000 2.236 53 I HA -0.321 3.849 4.170 -0.000 0.000 0.249 53 I C 2.407 178.443 176.117 -0.135 0.000 1.102 53 I CA 0.734 61.991 61.300 -0.070 0.000 1.365 53 I CB -0.360 37.613 38.000 -0.044 0.000 1.051 53 I HN 0.119 nan 8.210 nan 0.000 0.420 54 L N 0.769 121.809 121.223 -0.305 0.000 1.994 54 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 54 L C 2.113 178.977 176.870 -0.010 0.000 1.071 54 L CA 1.952 56.648 54.840 -0.240 0.000 0.745 54 L CB -1.426 40.409 42.059 -0.372 0.000 0.892 54 L HN 0.311 nan 8.230 nan 0.000 0.431 55 N N -0.530 118.167 118.700 -0.005 0.000 2.007 55 N HA -0.231 4.509 4.740 -0.000 0.000 0.197 55 N C 1.743 177.301 175.510 0.080 0.000 1.050 55 N CA 1.369 54.450 53.050 0.052 0.000 0.856 55 N CB -0.151 38.360 38.487 0.039 0.000 1.050 55 N HN 0.136 nan 8.380 nan 0.000 0.423 56 I N 1.854 122.465 120.570 0.068 0.000 2.182 56 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 56 I C 2.230 178.431 176.117 0.140 0.000 1.073 56 I CA 1.580 62.935 61.300 0.091 0.000 1.335 56 I CB -1.364 36.692 38.000 0.093 0.000 1.031 56 I HN 0.250 nan 8.210 nan 0.000 0.420 57 E N 0.338 120.638 120.200 0.166 0.000 2.047 57 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 57 E C 2.006 178.803 176.600 0.328 0.000 0.987 57 E CA 1.263 57.831 56.400 0.280 0.000 0.799 57 E CB -0.276 29.556 29.700 0.220 0.000 0.752 57 E HN 0.554 nan 8.360 nan 0.000 0.449 58 E N 1.362 121.736 120.200 0.290 0.000 2.021 58 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 58 E C 2.092 178.832 176.600 0.234 0.000 1.015 58 E CA 2.349 58.919 56.400 0.283 0.000 0.824 58 E CB -0.529 29.287 29.700 0.193 0.000 0.762 58 E HN 0.016 nan 8.360 nan 0.000 0.454 59 S N 0.136 115.917 115.700 0.134 0.000 2.365 59 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 59 S C 1.866 176.479 174.600 0.021 0.000 1.039 59 S CA 1.622 59.859 58.200 0.062 0.000 1.033 59 S CB -0.460 62.762 63.200 0.037 0.000 0.887 59 S HN 0.194 nan 8.310 nan 0.000 0.447 60 K N 0.421 120.823 120.400 0.005 0.000 2.442 60 K HA -0.082 4.238 4.320 -0.000 0.000 0.200 60 K C 1.434 177.854 176.600 -0.300 0.000 1.045 60 K CA 0.833 56.983 56.287 -0.230 0.000 0.937 60 K CB -0.142 32.176 32.500 -0.302 0.000 0.757 60 K HN 0.704 nan 8.250 nan 0.000 0.474 61 W N -0.638 120.569 121.300 -0.156 0.000 2.922 61 W HA -0.021 4.639 4.660 -0.000 0.000 0.260 61 W C 1.419 177.947 176.519 0.015 0.000 1.088 61 W CA 0.119 57.449 57.345 -0.024 0.000 1.694 61 W CB -0.168 29.381 29.460 0.148 0.000 1.064 61 W HN -0.014 nan 8.180 nan 0.000 0.611 62 Q N 1.528 121.237 119.800 -0.151 0.000 2.173 62 Q HA -0.302 4.038 4.340 -0.000 0.000 0.208 62 Q C 2.212 178.062 176.000 -0.249 0.000 0.989 62 Q CA 2.879 58.529 55.803 -0.254 0.000 0.872 62 Q CB -0.575 28.114 28.738 -0.082 0.000 0.909 62 Q HN 0.542 nan 8.270 nan 0.000 0.420 63 E N -0.525 119.565 120.200 -0.184 0.000 2.047 63 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 63 E C 1.951 178.434 176.600 -0.195 0.000 0.987 63 E CA 1.276 57.576 56.400 -0.166 0.000 0.799 63 E CB -0.142 29.478 29.700 -0.133 0.000 0.752 63 E HN 0.538 nan 8.360 nan 0.000 0.449 64 Q N -0.166 119.503 119.800 -0.217 0.000 2.224 64 Q HA -0.153 4.187 4.340 -0.000 0.000 0.203 64 Q C 1.875 177.752 176.000 -0.204 0.000 0.970 64 Q CA 1.222 56.928 55.803 -0.161 0.000 0.865 64 Q CB -0.237 28.484 28.738 -0.028 0.000 0.922 64 Q HN 0.563 nan 8.270 nan 0.000 0.445 65 W N 0.940 121.823 121.300 -0.695 0.000 2.418 65 W HA -0.133 4.527 4.660 -0.000 0.000 0.319 65 W C 1.873 178.182 176.519 -0.350 0.000 1.183 65 W CA 0.784 57.741 57.345 -0.646 0.000 1.327 65 W CB -0.114 28.813 29.460 -0.888 0.000 1.163 65 W HN -0.036 nan 8.180 nan 0.000 0.479 66 K N 1.334 121.433 120.400 -0.501 0.000 2.286 66 K HA -0.264 4.056 4.320 -0.000 0.000 0.203 66 K C 1.963 178.311 176.600 -0.420 0.000 1.045 66 K CA 1.587 57.548 56.287 -0.543 0.000 0.935 66 K CB -0.352 31.957 32.500 -0.320 0.000 0.737 66 K HN 0.205 nan 8.250 nan 0.000 0.460 67 K N -0.074 120.140 120.400 -0.311 0.000 2.323 67 K HA -0.030 4.290 4.320 -0.000 0.000 0.197 67 K C 1.580 178.060 176.600 -0.201 0.000 1.043 67 K CA 0.415 56.573 56.287 -0.215 0.000 0.997 67 K CB 0.324 32.739 32.500 -0.142 0.000 0.807 67 K HN -0.033 nan 8.250 nan 0.000 0.497 68 E N 1.142 121.209 120.200 -0.222 0.000 2.276 68 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 68 E C 1.679 178.141 176.600 -0.230 0.000 0.983 68 E CA 0.548 56.873 56.400 -0.126 0.000 0.861 68 E CB 0.369 30.095 29.700 0.044 0.000 0.817 68 E HN 0.521 nan 8.360 nan 0.000 0.485 69 Q N 0.071 119.502 119.800 -0.614 0.000 2.488 69 Q HA -0.016 4.324 4.340 -0.000 0.000 0.211 69 Q C 1.952 177.719 176.000 -0.388 0.000 0.967 69 Q CA 0.561 55.910 55.803 -0.757 0.000 0.926 69 Q CB -0.265 27.516 28.738 -1.594 0.000 0.992 69 Q HN 0.234 nan 8.270 nan 0.000 0.506 70 I N 1.291 121.682 120.570 -0.299 0.000 2.099 70 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 70 I C 1.615 177.662 176.117 -0.117 0.000 1.066 70 I CA 1.521 62.707 61.300 -0.189 0.000 1.324 70 I CB -0.196 37.714 38.000 -0.151 0.000 1.037 70 I HN 0.161 nan 8.210 nan 0.000 0.401 71 K N 1.333 121.682 120.400 -0.085 0.000 2.442 71 K HA -0.055 4.265 4.320 -0.000 0.000 0.200 71 K C 0.607 177.198 176.600 -0.014 0.000 1.045 71 K CA 0.698 56.963 56.287 -0.036 0.000 0.937 71 K CB -0.515 31.978 32.500 -0.010 0.000 0.757 71 K HN 0.330 nan 8.250 nan 0.000 0.474 72 A N 1.295 124.101 122.820 -0.023 0.000 2.289 72 A HA 0.203 4.523 4.320 -0.000 0.000 0.298 72 A C 0.449 178.035 177.584 0.004 0.000 1.208 72 A CA -0.590 51.462 52.037 0.025 0.000 0.845 72 A CB 0.494 19.536 19.000 0.070 0.000 1.125 72 A HN 0.208 nan 8.150 nan 0.000 0.517 73 K N 1.322 121.735 120.400 0.021 0.000 2.121 73 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 73 K C 0.832 177.439 176.600 0.012 0.000 1.041 73 K CA 1.228 57.517 56.287 0.004 0.000 0.969 73 K CB -0.386 32.115 32.500 0.003 0.000 0.799 73 K HN 0.756 nan 8.250 nan 0.000 0.456 74 T N -0.903 113.676 114.554 0.042 0.000 2.909 74 T HA 0.167 4.517 4.350 -0.000 0.000 0.289 74 T C 0.600 175.355 174.700 0.092 0.000 1.005 74 T CA -0.610 61.516 62.100 0.043 0.000 1.084 74 T CB 1.402 70.305 68.868 0.057 0.000 0.975 74 T HN 0.100 nan 8.240 nan 0.000 0.509 75 N N 0.278 118.998 118.700 0.033 0.000 2.519 75 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 75 N C 2.068 177.789 175.510 0.353 0.000 1.062 75 N CA 0.292 53.406 53.050 0.107 0.000 0.910 75 N CB -0.001 38.443 38.487 -0.071 0.000 0.958 75 N HN 0.624 nan 8.380 nan 0.000 0.445 76 R N 1.108 121.812 120.500 0.341 0.000 2.075 76 R HA 0.007 4.347 4.340 -0.000 0.000 0.220 76 R C 1.622 178.276 176.300 0.591 0.000 1.118 76 R CA 0.867 57.347 56.100 0.632 0.000 0.986 76 R CB 0.087 30.710 30.300 0.538 0.000 0.884 76 R HN 0.140 nan 8.270 nan 0.000 0.439 77 E N 0.507 120.948 120.200 0.402 0.000 2.171 77 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 77 E C 1.791 178.639 176.600 0.414 0.000 0.997 77 E CA 1.539 58.153 56.400 0.358 0.000 0.810 77 E CB 0.161 29.982 29.700 0.201 0.000 0.738 77 E HN 0.312 nan 8.360 nan 0.000 0.467 78 K N -0.055 120.588 120.400 0.405 0.000 2.002 78 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 78 K C 2.030 178.931 176.600 0.501 0.000 1.048 78 K CA 1.256 57.829 56.287 0.477 0.000 0.930 78 K CB -0.357 32.388 32.500 0.408 0.000 0.714 78 K HN 0.091 nan 8.250 nan 0.000 0.438 79 F N 0.995 121.132 119.950 0.311 0.000 2.120 79 F HA -0.285 4.242 4.527 -0.000 0.000 0.300 79 F C 2.067 177.991 175.800 0.206 0.000 1.095 79 F CA 1.512 59.636 58.000 0.207 0.000 1.249 79 F CB -0.414 38.695 39.000 0.181 0.000 0.995 79 F HN 0.028 nan 8.300 nan 0.000 0.480 80 Y N -0.563 119.938 120.300 0.335 0.000 2.181 80 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 80 Y C 2.248 178.218 175.900 0.117 0.000 1.146 80 Y CA 1.860 60.075 58.100 0.191 0.000 1.164 80 Y CB -0.765 37.830 38.460 0.226 0.000 0.982 80 Y HN 0.194 nan 8.280 nan 0.000 0.515 81 L N -1.223 120.214 121.223 0.356 0.000 1.993 81 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 81 L C 2.189 179.176 176.870 0.195 0.000 1.074 81 L CA 1.743 56.768 54.840 0.307 0.000 0.746 81 L CB -1.431 40.882 42.059 0.424 0.000 0.896 81 L HN 0.285 nan 8.230 nan 0.000 0.435 82 Y N 0.856 121.107 120.300 -0.082 0.000 2.173 82 Y HA -0.365 4.185 4.550 -0.000 0.000 0.282 82 Y C 2.340 178.065 175.900 -0.292 0.000 1.192 82 Y CA 2.317 60.096 58.100 -0.536 0.000 1.176 82 Y CB -0.452 37.451 38.460 -0.929 0.000 0.969 82 Y HN 0.433 nan 8.280 nan 0.000 0.519 83 N N -0.035 118.537 118.700 -0.214 0.000 2.216 83 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 83 N C 1.911 177.282 175.510 -0.231 0.000 1.017 83 N CA 1.231 54.105 53.050 -0.294 0.000 0.861 83 N CB -0.426 37.866 38.487 -0.326 0.000 0.986 83 N HN 0.484 nan 8.380 nan 0.000 0.428 84 E N 0.594 120.740 120.200 -0.090 0.000 2.072 84 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 84 E C 1.782 178.351 176.600 -0.052 0.000 0.985 84 E CA 0.564 56.946 56.400 -0.031 0.000 0.801 84 E CB -0.028 29.716 29.700 0.074 0.000 0.750 84 E HN 0.122 nan 8.360 nan 0.000 0.452 85 L N 1.059 122.278 121.223 -0.007 0.000 2.042 85 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 85 L C 2.521 179.324 176.870 -0.111 0.000 1.076 85 L CA 1.489 56.379 54.840 0.082 0.000 0.749 85 L CB -0.764 41.498 42.059 0.339 0.000 0.893 85 L HN 0.010 nan 8.230 nan 0.000 0.432 86 S N -0.639 114.814 115.700 -0.412 0.000 2.409 86 S HA -0.246 4.224 4.470 -0.000 0.000 0.237 86 S C 1.849 176.112 174.600 -0.562 0.000 1.060 86 S CA 1.754 59.435 58.200 -0.864 0.000 1.052 86 S CB -0.427 62.100 63.200 -1.121 0.000 0.871 86 S HN 0.394 nan 8.310 nan 0.000 0.465 87 L N 0.471 121.496 121.223 -0.330 0.000 2.202 87 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 87 L C 2.673 179.482 176.870 -0.102 0.000 1.083 87 L CA 1.410 56.121 54.840 -0.215 0.000 0.790 87 L CB -1.016 40.940 42.059 -0.171 0.000 0.942 87 L HN 0.415 nan 8.230 nan 0.000 0.452 88 T N -4.162 110.366 114.554 -0.042 0.000 3.067 88 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 88 T C 1.029 175.773 174.700 0.073 0.000 1.105 88 T CA 0.034 62.150 62.100 0.026 0.000 1.104 88 T CB -0.504 68.402 68.868 0.064 0.000 0.925 88 T HN 0.082 nan 8.240 nan 0.000 0.498 89 T N 2.248 116.863 114.554 0.101 0.000 2.795 89 T HA 0.129 4.479 4.350 -0.000 0.000 0.314 89 T C 0.710 175.451 174.700 0.068 0.000 1.069 89 T CA -0.104 62.122 62.100 0.211 0.000 1.071 89 T CB 0.976 69.995 68.868 0.251 0.000 0.988 89 T HN 0.346 nan 8.240 nan 0.000 0.543 90 E N -0.568 119.613 120.200 -0.032 0.000 2.601 90 E HA 0.147 4.497 4.350 -0.000 0.000 0.219 90 E C -1.025 175.215 176.600 -0.600 0.000 0.964 90 E CA -0.122 56.053 56.400 -0.374 0.000 1.050 90 E CB 0.493 29.867 29.700 -0.543 0.000 1.068 90 E HN 0.602 nan 8.360 nan 0.000 0.496 91 Y N -0.752 119.643 120.300 0.159 0.000 2.364 91 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 91 Y C 0.290 176.262 175.900 0.120 0.000 0.975 91 Y CA -1.074 57.127 58.100 0.169 0.000 1.089 91 Y CB 0.837 39.470 38.460 0.288 0.000 1.192 91 Y HN 0.042 nan 8.280 nan 0.000 0.454 92 Y N 0.866 121.185 120.300 0.032 0.000 2.742 92 Y HA -0.561 3.989 4.550 -0.000 0.000 0.485 92 Y C 1.232 176.953 175.900 -0.298 0.000 1.119 92 Y CA 2.209 60.206 58.100 -0.171 0.000 2.917 92 Y CB -1.666 36.645 38.460 -0.249 0.000 0.951 92 Y HN 0.668 nan 8.280 nan 0.000 0.562 93 Y N 0.364 120.619 120.300 -0.075 0.000 2.181 93 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 93 Y C -0.201 175.594 175.900 -0.176 0.000 1.146 93 Y CA 2.137 60.123 58.100 -0.190 0.000 1.164 93 Y CB -1.943 36.353 38.460 -0.272 0.000 0.982 93 Y HN 0.279 nan 8.280 nan 0.000 0.515 94 P HA -0.198 nan 4.420 nan 0.000 0.216 94 P C 0.520 177.827 177.300 0.011 0.000 1.157 94 P CA 1.689 64.808 63.100 0.031 0.000 0.880 94 P CB -0.249 31.448 31.700 -0.004 0.000 0.791 95 L N -2.601 118.583 121.223 -0.065 0.000 2.998 95 L HA 0.387 4.727 4.340 -0.000 0.000 0.234 95 L C 1.633 178.421 176.870 -0.137 0.000 1.350 95 L CA 0.295 55.105 54.840 -0.050 0.000 1.202 95 L CB -0.765 41.300 42.059 0.011 0.000 1.583 95 L HN -0.230 nan 8.230 nan 0.000 0.456 96 Q N 1.508 121.236 119.800 -0.120 0.000 2.096 96 Q HA -0.147 4.193 4.340 -0.000 0.000 0.197 96 Q C 2.034 178.006 176.000 -0.046 0.000 0.964 96 Q CA 2.002 57.713 55.803 -0.153 0.000 0.838 96 Q CB -0.054 28.629 28.738 -0.091 0.000 0.906 96 Q HN 0.835 nan 8.270 nan 0.000 0.444 97 N N 0.318 119.033 118.700 0.024 0.000 2.018 97 N HA -0.256 4.484 4.740 -0.000 0.000 0.196 97 N C 1.718 177.251 175.510 0.039 0.000 1.043 97 N CA 1.799 54.883 53.050 0.058 0.000 0.856 97 N CB -0.828 37.695 38.487 0.061 0.000 1.042 97 N HN 0.283 nan 8.380 nan 0.000 0.423 98 A N 1.750 124.581 122.820 0.018 0.000 1.927 98 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 98 A C 2.473 180.061 177.584 0.007 0.000 1.185 98 A CA 1.459 53.471 52.037 -0.042 0.000 0.639 98 A CB -0.854 18.091 19.000 -0.092 0.000 0.820 98 A HN 0.382 nan 8.150 nan 0.000 0.451 99 I N 0.011 120.638 120.570 0.095 0.000 2.286 99 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 99 I C 2.143 178.371 176.117 0.186 0.000 1.115 99 I CA 0.859 62.262 61.300 0.172 0.000 1.392 99 I CB -0.395 37.586 38.000 -0.032 0.000 1.065 99 I HN 0.286 nan 8.210 nan 0.000 0.418 100 I N 0.720 121.348 120.570 0.097 0.000 2.110 100 I HA -0.278 3.892 4.170 -0.000 0.000 0.236 100 I C 2.542 178.743 176.117 0.141 0.000 1.068 100 I CA 1.567 62.926 61.300 0.098 0.000 1.333 100 I CB -1.683 36.362 38.000 0.076 0.000 1.054 100 I HN 0.362 nan 8.210 nan 0.000 0.402 101 E N 0.568 120.835 120.200 0.112 0.000 2.147 101 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 101 E C 2.311 179.012 176.600 0.168 0.000 1.005 101 E CA 1.608 58.073 56.400 0.109 0.000 0.810 101 E CB -0.227 29.526 29.700 0.088 0.000 0.736 101 E HN 0.475 nan 8.360 nan 0.000 0.460 102 F N -0.651 119.292 119.950 -0.012 0.000 2.094 102 F HA -0.168 4.359 4.527 -0.000 0.000 0.291 102 F C 2.242 178.146 175.800 0.174 0.000 1.109 102 F CA 1.274 59.268 58.000 -0.010 0.000 1.221 102 F CB -0.356 38.545 39.000 -0.164 0.000 1.014 102 F HN 0.037 nan 8.300 nan 0.000 0.473 103 Y N 1.726 122.090 120.300 0.106 0.000 2.151 103 Y HA -0.345 4.205 4.550 -0.000 0.000 0.284 103 Y C 2.795 178.710 175.900 0.024 0.000 1.166 103 Y CA 2.422 60.557 58.100 0.058 0.000 1.163 103 Y CB -0.902 37.635 38.460 0.128 0.000 0.974 103 Y HN 0.301 nan 8.280 nan 0.000 0.511 104 T N -1.081 113.585 114.554 0.186 0.000 2.565 104 T HA -0.370 3.980 4.350 -0.000 0.000 0.265 104 T C 1.602 176.280 174.700 -0.038 0.000 1.082 104 T CA 2.117 64.250 62.100 0.056 0.000 1.173 104 T CB -0.887 67.998 68.868 0.027 0.000 0.864 104 T HN 0.735 nan 8.240 nan 0.000 0.425 105 E N 0.483 120.604 120.200 -0.131 0.000 2.060 105 E HA -0.056 4.294 4.350 -0.000 0.000 0.189 105 E C 1.312 177.708 176.600 -0.340 0.000 0.974 105 E CA 0.467 56.704 56.400 -0.272 0.000 0.808 105 E CB -0.618 28.827 29.700 -0.425 0.000 0.768 105 E HN 0.613 nan 8.360 nan 0.000 0.453 106 Y N 0.414 120.561 120.300 -0.254 0.000 2.550 106 Y HA 0.045 4.595 4.550 -0.000 0.000 0.351 106 Y C 0.844 176.554 175.900 -0.316 0.000 1.160 106 Y CA -0.048 57.843 58.100 -0.348 0.000 1.337 106 Y CB -0.774 37.270 38.460 -0.693 0.000 1.196 106 Y HN 0.242 nan 8.280 nan 0.000 0.498 107 Y N 0.006 120.145 120.300 -0.269 0.000 2.544 107 Y HA 0.009 4.559 4.550 -0.000 0.000 0.286 107 Y C 1.792 177.566 175.900 -0.209 0.000 1.141 107 Y CA 0.694 58.590 58.100 -0.342 0.000 1.299 107 Y CB 0.388 38.685 38.460 -0.270 0.000 1.030 107 Y HN -0.129 nan 8.280 nan 0.000 0.543 108 K N 0.731 121.077 120.400 -0.090 0.000 2.387 108 K HA 0.115 4.435 4.320 -0.000 0.000 0.198 108 K C -0.354 176.182 176.600 -0.106 0.000 1.022 108 K CA 0.269 56.497 56.287 -0.099 0.000 1.128 108 K CB -0.156 32.329 32.500 -0.026 0.000 0.853 108 K HN 0.202 nan 8.250 nan 0.000 0.523 109 T N -1.917 112.565 114.554 -0.120 0.000 2.842 109 T HA 0.291 4.641 4.350 -0.000 0.000 0.308 109 T C 0.478 175.094 174.700 -0.139 0.000 1.041 109 T CA -0.826 61.222 62.100 -0.086 0.000 0.964 109 T CB 1.014 69.869 68.868 -0.022 0.000 0.972 109 T HN -0.089 nan 8.240 nan 0.000 0.460 110 N N 1.857 120.480 118.700 -0.127 0.000 2.192 110 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 110 N C 2.051 177.505 175.510 -0.093 0.000 1.013 110 N CA 1.490 54.464 53.050 -0.128 0.000 0.863 110 N CB -0.253 38.180 38.487 -0.090 0.000 0.990 110 N HN 0.641 nan 8.380 nan 0.000 0.430 111 S N -0.223 115.438 115.700 -0.066 0.000 2.370 111 S HA -0.065 4.405 4.470 -0.000 0.000 0.226 111 S C 1.656 176.234 174.600 -0.037 0.000 1.033 111 S CA 0.849 59.026 58.200 -0.039 0.000 1.011 111 S CB -0.127 63.058 63.200 -0.024 0.000 0.852 111 S HN 0.182 nan 8.310 nan 0.000 0.457 112 I N 1.638 122.163 120.570 -0.074 0.000 2.296 112 I HA -0.073 4.097 4.170 -0.000 0.000 0.242 112 I C 2.345 178.418 176.117 -0.073 0.000 1.087 112 I CA 0.929 62.188 61.300 -0.067 0.000 1.393 112 I CB -1.987 35.896 38.000 -0.195 0.000 1.093 112 I HN 0.485 nan 8.210 nan 0.000 0.421 113 N N 1.264 119.848 118.700 -0.194 0.000 2.020 113 N HA -0.295 4.445 4.740 -0.000 0.000 0.199 113 N C 1.711 177.203 175.510 -0.031 0.000 1.059 113 N CA 2.291 55.188 53.050 -0.255 0.000 0.877 113 N CB 0.023 38.260 38.487 -0.418 0.000 1.078 113 N HN 0.231 nan 8.380 nan 0.000 0.452 114 E N 0.548 120.726 120.200 -0.035 0.000 2.136 114 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 114 E C 1.837 178.477 176.600 0.068 0.000 1.019 114 E CA 1.422 57.839 56.400 0.028 0.000 0.819 114 E CB -0.105 29.597 29.700 0.004 0.000 0.739 114 E HN 0.232 nan 8.360 nan 0.000 0.458 115 K N -0.385 120.048 120.400 0.056 0.000 2.360 115 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 115 K C 1.514 178.187 176.600 0.121 0.000 1.046 115 K CA 1.237 57.570 56.287 0.076 0.000 0.940 115 K CB 0.113 32.651 32.500 0.063 0.000 0.748 115 K HN 0.201 nan 8.250 nan 0.000 0.465 116 M N -1.246 118.461 119.600 0.178 0.000 2.657 116 M HA 0.046 4.526 4.480 -0.000 0.000 0.262 116 M C 1.366 177.813 176.300 0.245 0.000 1.213 116 M CA 0.291 55.743 55.300 0.253 0.000 1.182 116 M CB -0.016 32.831 32.600 0.411 0.000 1.303 116 M HN 0.001 nan 8.290 nan 0.000 0.501 117 N N 1.471 120.334 118.700 0.271 0.000 2.205 117 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 117 N C 1.554 177.149 175.510 0.141 0.000 1.015 117 N CA 1.221 54.395 53.050 0.206 0.000 0.862 117 N CB -0.220 38.393 38.487 0.210 0.000 0.986 117 N HN 0.395 nan 8.380 nan 0.000 0.429 118 K N 1.126 121.604 120.400 0.130 0.000 1.987 118 K HA -0.155 4.165 4.320 -0.000 0.000 0.216 118 K C 1.874 178.539 176.600 0.108 0.000 1.051 118 K CA 1.138 57.487 56.287 0.105 0.000 0.942 118 K CB -0.087 32.467 32.500 0.090 0.000 0.722 118 K HN -0.021 nan 8.250 nan 0.000 0.444 119 L N 1.668 122.962 121.223 0.118 0.000 2.081 119 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 119 L C 2.443 179.360 176.870 0.078 0.000 1.080 119 L CA 1.691 56.592 54.840 0.102 0.000 0.754 119 L CB -1.545 40.613 42.059 0.164 0.000 0.893 119 L HN 0.368 nan 8.230 nan 0.000 0.433 120 E N 0.518 120.767 120.200 0.082 0.000 2.021 120 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 120 E C 1.913 178.586 176.600 0.121 0.000 1.015 120 E CA 1.562 57.992 56.400 0.051 0.000 0.824 120 E CB -0.597 29.128 29.700 0.043 0.000 0.762 120 E HN 0.514 nan 8.360 nan 0.000 0.454 121 N N 1.055 119.830 118.700 0.124 0.000 2.137 121 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 121 N C 1.597 177.203 175.510 0.159 0.000 1.017 121 N CA 1.229 54.364 53.050 0.140 0.000 0.859 121 N CB -0.119 38.438 38.487 0.117 0.000 1.002 121 N HN 0.094 nan 8.380 nan 0.000 0.428 122 K N 0.236 120.722 120.400 0.143 0.000 2.032 122 K HA -0.194 4.126 4.320 -0.000 0.000 0.218 122 K C 1.839 178.488 176.600 0.081 0.000 1.054 122 K CA 1.576 57.914 56.287 0.084 0.000 0.941 122 K CB -0.950 31.575 32.500 0.042 0.000 0.720 122 K HN 0.396 nan 8.250 nan 0.000 0.449 123 Y N 0.612 120.941 120.300 0.049 0.000 2.352 123 Y HA -0.090 4.460 4.550 -0.000 0.000 0.292 123 Y C 2.298 178.372 175.900 0.291 0.000 1.136 123 Y CA 0.366 58.564 58.100 0.163 0.000 1.227 123 Y CB -0.247 38.233 38.460 0.033 0.000 0.991 123 Y HN 0.033 nan 8.280 nan 0.000 0.545 124 I N 0.228 121.017 120.570 0.365 0.000 2.315 124 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 124 I C 1.541 177.861 176.117 0.338 0.000 1.117 124 I CA 1.579 63.082 61.300 0.339 0.000 1.404 124 I CB -0.698 37.434 38.000 0.219 0.000 1.071 124 I HN 0.229 nan 8.210 nan 0.000 0.419 125 D N 0.981 121.524 120.400 0.238 0.000 2.084 125 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 125 D C 2.200 178.567 176.300 0.113 0.000 0.985 125 D CA 1.536 55.654 54.000 0.196 0.000 0.826 125 D CB -0.192 40.674 40.800 0.109 0.000 0.978 125 D HN 0.296 nan 8.370 nan 0.000 0.456 126 A N 0.360 123.155 122.820 -0.041 0.000 2.023 126 A HA -0.280 4.040 4.320 -0.000 0.000 0.223 126 A C 2.065 179.413 177.584 -0.393 0.000 1.180 126 A CA 1.641 53.494 52.037 -0.306 0.000 0.659 126 A CB -1.121 17.459 19.000 -0.701 0.000 0.817 126 A HN 0.296 nan 8.150 nan 0.000 0.466 127 Y N -1.776 118.454 120.300 -0.115 0.000 2.206 127 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 127 Y C 2.336 178.268 175.900 0.053 0.000 1.123 127 Y CA 1.410 59.434 58.100 -0.126 0.000 1.142 127 Y CB -0.866 37.602 38.460 0.013 0.000 1.006 127 Y HN 0.619 nan 8.280 nan 0.000 0.518 128 H N -1.026 118.193 119.070 0.249 0.000 2.426 128 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 128 H C 2.065 177.524 175.328 0.218 0.000 1.107 128 H CA 1.354 57.563 56.048 0.268 0.000 1.298 128 H CB 0.068 29.946 29.762 0.193 0.000 1.377 128 H HN 0.132 nan 8.280 nan 0.000 0.519 129 V N 0.713 120.786 119.914 0.265 0.000 2.273 129 V HA -0.217 3.903 4.120 -0.000 0.000 0.242 129 V C 2.321 178.534 176.094 0.200 0.000 1.035 129 V CA 1.326 63.725 62.300 0.166 0.000 1.013 129 V CB -0.249 31.611 31.823 0.061 0.000 0.652 129 V HN 0.447 nan 8.190 nan 0.000 0.452 130 I N -0.291 120.354 120.570 0.125 0.000 2.236 130 I HA -0.266 3.904 4.170 -0.000 0.000 0.249 130 I C 2.398 178.770 176.117 0.424 0.000 1.102 130 I CA 2.039 63.449 61.300 0.183 0.000 1.365 130 I CB -1.536 36.498 38.000 0.056 0.000 1.051 130 I HN 0.232 nan 8.210 nan 0.000 0.420 131 F N 1.242 121.442 119.950 0.418 0.000 2.118 131 F HA -0.099 4.428 4.527 -0.000 0.000 0.293 131 F C 2.570 178.666 175.800 0.493 0.000 1.102 131 F CA 1.116 59.407 58.000 0.484 0.000 1.247 131 F CB -1.113 38.033 39.000 0.244 0.000 1.017 131 F HN -0.019 nan 8.300 nan 0.000 0.475 132 K N 1.225 121.958 120.400 0.555 0.000 1.969 132 K HA -0.237 4.083 4.320 -0.000 0.000 0.216 132 K C 2.007 178.753 176.600 0.242 0.000 1.048 132 K CA 2.200 58.710 56.287 0.371 0.000 0.948 132 K CB -0.810 31.886 32.500 0.325 0.000 0.726 132 K HN 0.434 nan 8.250 nan 0.000 0.442 133 E N -1.194 119.113 120.200 0.179 0.000 2.331 133 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 133 E C 1.759 178.368 176.600 0.015 0.000 1.008 133 E CA 1.255 57.702 56.400 0.078 0.000 0.843 133 E CB -0.458 29.271 29.700 0.049 0.000 0.761 133 E HN 0.435 nan 8.360 nan 0.000 0.507 134 G N 0.733 109.578 108.800 0.075 0.000 2.448 134 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 134 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 134 G C 1.255 175.839 174.900 -0.526 0.000 1.135 134 G CA 0.601 45.527 45.100 -0.290 0.000 0.784 134 G HN 0.270 nan 8.290 nan 0.000 0.543 135 N N 0.222 118.874 118.700 -0.080 0.000 2.054 135 N HA -0.105 4.635 4.740 -0.000 0.000 0.193 135 N C 2.302 177.757 175.510 -0.091 0.000 1.066 135 N CA 1.464 54.499 53.050 -0.024 0.000 0.853 135 N CB -0.185 38.386 38.487 0.139 0.000 1.048 135 N HN 0.229 nan 8.380 nan 0.000 0.431 136 L N 0.534 121.738 121.223 -0.033 0.000 2.089 136 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 136 L C 1.343 178.165 176.870 -0.079 0.000 1.079 136 L CA 1.773 56.589 54.840 -0.041 0.000 0.758 136 L CB -1.209 40.841 42.059 -0.015 0.000 0.891 136 L HN 0.266 nan 8.230 nan 0.000 0.433 137 N N 1.152 119.781 118.700 -0.118 0.000 2.551 137 N HA -0.040 4.700 4.740 -0.000 0.000 0.199 137 N C 1.064 176.472 175.510 -0.171 0.000 1.277 137 N CA 0.778 53.747 53.050 -0.135 0.000 0.870 137 N CB -0.392 38.005 38.487 -0.150 0.000 1.028 137 N HN 0.684 nan 8.380 nan 0.000 0.452 138 G N 1.324 110.027 108.800 -0.162 0.000 2.371 138 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.299 138 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.299 138 G C 0.401 175.178 174.900 -0.206 0.000 1.014 138 G CA 0.564 45.575 45.100 -0.148 0.000 1.097 138 G HN 0.584 nan 8.290 nan 0.000 0.512 139 E N -1.847 118.116 120.200 -0.394 0.000 2.434 139 E HA 0.365 4.715 4.350 -0.000 0.000 0.207 139 E C 0.366 176.819 176.600 -0.244 0.000 0.929 139 E CA 0.428 56.532 56.400 -0.493 0.000 1.001 139 E CB 0.471 29.559 29.700 -1.021 0.000 1.016 139 E HN 0.817 nan 8.360 nan 0.000 0.502 140 W N -1.878 119.420 121.300 -0.003 0.000 3.524 140 W HA 0.386 5.046 4.660 -0.000 0.000 0.287 140 W C -1.323 175.168 176.519 -0.048 0.000 1.247 140 W CA -1.052 56.270 57.345 -0.038 0.000 1.197 140 W CB -0.054 29.368 29.460 -0.063 0.000 1.323 140 W HN -0.349 nan 8.180 nan 0.000 0.567 141 S N 2.266 118.091 115.700 0.209 0.000 2.438 141 S HA 0.761 5.231 4.470 -0.000 0.000 0.316 141 S C -0.927 173.717 174.600 0.073 0.000 1.084 141 S CA -0.530 57.738 58.200 0.112 0.000 1.107 141 S CB -0.021 63.192 63.200 0.021 0.000 0.981 141 S HN 0.449 nan 8.310 nan 0.000 0.466 142 I N 5.498 126.110 120.570 0.070 0.000 2.382 142 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 142 I C 0.783 176.872 176.117 -0.047 0.000 1.002 142 I CA -0.914 60.350 61.300 -0.059 0.000 1.135 142 I CB 1.726 39.625 38.000 -0.169 0.000 1.288 142 I HN 0.740 nan 8.210 nan 0.000 0.448 143 N N 4.988 123.649 118.700 -0.066 0.000 2.006 143 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 143 N C 0.438 175.921 175.510 -0.044 0.000 1.090 143 N CA 1.052 54.076 53.050 -0.044 0.000 0.883 143 N CB -0.314 38.146 38.487 -0.045 0.000 1.063 143 N HN 0.497 nan 8.380 nan 0.000 0.430 144 D N -0.705 119.657 120.400 -0.062 0.000 2.317 144 D HA 0.135 4.775 4.640 -0.000 0.000 0.252 144 D C 0.601 176.839 176.300 -0.103 0.000 1.174 144 D CA -0.220 53.744 54.000 -0.060 0.000 0.866 144 D CB 1.422 42.192 40.800 -0.051 0.000 1.127 144 D HN 0.148 nan 8.370 nan 0.000 0.467 145 V N 4.146 124.003 119.914 -0.096 0.000 2.795 145 V HA -0.108 4.012 4.120 -0.000 0.000 0.243 145 V C 2.059 178.009 176.094 -0.240 0.000 1.069 145 V CA 1.233 63.446 62.300 -0.145 0.000 1.089 145 V CB -0.591 31.204 31.823 -0.047 0.000 0.756 145 V HN 0.654 nan 8.190 nan 0.000 0.471 146 N N 1.838 120.365 118.700 -0.287 0.000 2.453 146 N HA -0.050 4.690 4.740 -0.000 0.000 0.183 146 N C 1.479 176.946 175.510 -0.071 0.000 1.041 146 N CA 1.553 54.447 53.050 -0.261 0.000 0.900 146 N CB -0.124 38.295 38.487 -0.113 0.000 0.961 146 N HN 0.370 nan 8.380 nan 0.000 0.443 147 A N 0.540 123.326 122.820 -0.057 0.000 1.850 147 A HA 0.133 4.453 4.320 -0.000 0.000 0.212 147 A C 2.298 179.883 177.584 0.002 0.000 1.208 147 A CA 0.939 52.965 52.037 -0.018 0.000 0.609 147 A CB -0.838 18.146 19.000 -0.026 0.000 0.860 147 A HN 0.137 nan 8.150 nan 0.000 0.448 148 V N 1.698 121.578 119.914 -0.056 0.000 2.453 148 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 148 V C 2.917 179.125 176.094 0.191 0.000 1.068 148 V CA 2.470 64.734 62.300 -0.060 0.000 1.070 148 V CB -0.928 30.625 31.823 -0.450 0.000 0.664 148 V HN 0.780 nan 8.190 nan 0.000 0.461 149 S N -0.644 115.206 115.700 0.250 0.000 2.406 149 S HA -0.193 4.277 4.470 -0.000 0.000 0.228 149 S C 1.924 176.642 174.600 0.196 0.000 1.020 149 S CA 1.326 59.804 58.200 0.464 0.000 0.965 149 S CB -0.218 63.214 63.200 0.387 0.000 0.798 149 S HN 0.630 nan 8.310 nan 0.000 0.488 150 K N 0.963 121.430 120.400 0.111 0.000 1.991 150 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 150 K C 2.035 178.637 176.600 0.005 0.000 1.045 150 K CA 1.105 57.426 56.287 0.057 0.000 0.937 150 K CB -0.262 32.268 32.500 0.049 0.000 0.720 150 K HN 0.212 nan 8.250 nan 0.000 0.438 151 I N 1.772 122.364 120.570 0.036 0.000 2.065 151 I HA -0.341 3.829 4.170 -0.000 0.000 0.236 151 I C 2.552 178.618 176.117 -0.084 0.000 1.028 151 I CA 1.924 63.241 61.300 0.028 0.000 1.299 151 I CB -1.518 36.568 38.000 0.142 0.000 1.015 151 I HN 0.292 nan 8.210 nan 0.000 0.396 152 A N 0.711 123.468 122.820 -0.105 0.000 1.927 152 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 152 A C 2.543 179.744 177.584 -0.639 0.000 1.185 152 A CA 2.841 54.639 52.037 -0.398 0.000 0.639 152 A CB -0.946 17.994 19.000 -0.100 0.000 0.820 152 A HN 0.547 nan 8.150 nan 0.000 0.451 153 A N -0.157 122.282 122.820 -0.636 0.000 1.841 153 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 153 A C 1.955 179.420 177.584 -0.199 0.000 1.195 153 A CA 1.812 53.585 52.037 -0.440 0.000 0.611 153 A CB -0.650 18.329 19.000 -0.034 0.000 0.835 153 A HN 0.536 nan 8.150 nan 0.000 0.443 154 N N 0.306 118.914 118.700 -0.155 0.000 2.223 154 N HA -0.067 4.673 4.740 -0.000 0.000 0.185 154 N C 1.796 177.179 175.510 -0.212 0.000 1.016 154 N CA 1.475 54.438 53.050 -0.145 0.000 0.863 154 N CB -0.523 37.907 38.487 -0.095 0.000 0.983 154 N HN 0.479 nan 8.380 nan 0.000 0.429 155 A N 0.406 123.079 122.820 -0.244 0.000 1.897 155 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 155 A C 2.413 179.685 177.584 -0.519 0.000 1.181 155 A CA 0.998 52.837 52.037 -0.331 0.000 0.620 155 A CB -0.679 18.156 19.000 -0.274 0.000 0.821 155 A HN 0.092 nan 8.150 nan 0.000 0.443 156 V N 1.089 120.706 119.914 -0.495 0.000 2.594 156 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 156 V C 2.347 178.191 176.094 -0.416 0.000 1.069 156 V CA 1.976 63.973 62.300 -0.505 0.000 1.082 156 V CB -0.893 30.747 31.823 -0.305 0.000 0.680 156 V HN 0.575 nan 8.190 nan 0.000 0.469 157 N N 0.668 119.178 118.700 -0.315 0.000 2.188 157 N HA -0.101 4.639 4.740 -0.000 0.000 0.184 157 N C 1.935 177.160 175.510 -0.474 0.000 1.018 157 N CA 1.533 54.411 53.050 -0.287 0.000 0.858 157 N CB -0.244 38.122 38.487 -0.200 0.000 0.989 157 N HN 0.513 nan 8.380 nan 0.000 0.426 158 G N 1.315 109.808 108.800 -0.512 0.000 2.418 158 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 158 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 158 G C 1.713 176.315 174.900 -0.497 0.000 1.158 158 G CA 0.382 45.085 45.100 -0.661 0.000 0.771 158 G HN 0.273 nan 8.290 nan 0.000 0.545 159 I N 0.467 120.780 120.570 -0.428 0.000 2.264 159 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 159 I C 2.701 178.615 176.117 -0.339 0.000 1.111 159 I CA 0.556 61.640 61.300 -0.361 0.000 1.382 159 I CB -0.199 37.519 38.000 -0.471 0.000 1.060 159 I HN 0.047 nan 8.210 nan 0.000 0.418 160 V N 0.455 120.126 119.914 -0.406 0.000 2.283 160 V HA -0.229 3.891 4.120 -0.000 0.000 0.243 160 V C 2.704 178.543 176.094 -0.424 0.000 1.039 160 V CA 2.405 64.458 62.300 -0.413 0.000 1.016 160 V CB -1.101 30.447 31.823 -0.460 0.000 0.650 160 V HN 0.618 nan 8.190 nan 0.000 0.449 161 T N -1.491 112.832 114.554 -0.384 0.000 2.851 161 T HA -0.082 4.268 4.350 -0.000 0.000 0.262 161 T C 1.378 176.131 174.700 0.088 0.000 1.043 161 T CA 1.124 63.095 62.100 -0.214 0.000 1.140 161 T CB -0.417 68.321 68.868 -0.217 0.000 0.872 161 T HN 0.264 nan 8.240 nan 0.000 0.446 162 F N 1.989 121.882 119.950 -0.095 0.000 2.693 162 F HA 0.406 4.933 4.527 -0.000 0.000 0.303 162 F C 1.632 177.391 175.800 -0.069 0.000 1.143 162 F CA -0.628 57.338 58.000 -0.056 0.000 1.389 162 F CB -0.959 38.002 39.000 -0.065 0.000 1.060 162 F HN 0.232 nan 8.300 nan 0.000 0.535 163 T N -3.182 111.395 114.554 0.038 0.000 3.043 163 T HA 0.058 4.408 4.350 -0.000 0.000 0.272 163 T C 1.421 176.117 174.700 -0.006 0.000 0.990 163 T CA 0.017 62.110 62.100 -0.011 0.000 0.897 163 T CB -0.214 68.604 68.868 -0.084 0.000 1.111 163 T HN 0.219 nan 8.240 nan 0.000 0.529 164 H N 2.410 121.487 119.070 0.012 0.000 2.375 164 H HA -0.212 4.344 4.556 -0.000 0.000 0.289 164 H C 2.473 177.799 175.328 -0.003 0.000 1.121 164 H CA 2.133 58.181 56.048 0.001 0.000 1.207 164 H CB 0.249 30.018 29.762 0.012 0.000 1.355 164 H HN 0.384 nan 8.280 nan 0.000 0.486 165 E N 1.375 121.654 120.200 0.132 0.000 2.097 165 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 165 E C 0.749 177.376 176.600 0.044 0.000 1.000 165 E CA 1.037 57.477 56.400 0.068 0.000 0.804 165 E CB -0.279 29.447 29.700 0.043 0.000 0.740 165 E HN 0.554 nan 8.360 nan 0.000 0.454 166 Q N 0.871 120.690 119.800 0.032 0.000 2.526 166 Q HA 0.090 4.430 4.340 -0.000 0.000 0.207 166 Q C 0.494 176.503 176.000 0.016 0.000 1.078 166 Q CA -0.476 55.338 55.803 0.017 0.000 1.041 166 Q CB 0.317 29.058 28.738 0.006 0.000 1.228 166 Q HN 0.190 nan 8.270 nan 0.000 0.603 167 N N 0.332 119.039 118.700 0.010 0.000 2.467 167 N HA 0.017 4.757 4.740 -0.000 0.000 0.262 167 N C 1.253 176.764 175.510 0.002 0.000 1.234 167 N CA 0.094 53.150 53.050 0.010 0.000 0.952 167 N CB 0.591 39.084 38.487 0.010 0.000 1.158 167 N HN 0.532 nan 8.380 nan 0.000 0.463 168 I N 0.733 121.306 120.570 0.004 0.000 2.076 168 I HA -0.237 3.933 4.170 -0.000 0.000 0.237 168 I C 1.577 177.693 176.117 -0.002 0.000 1.059 168 I CA 1.159 62.457 61.300 -0.003 0.000 1.317 168 I CB -0.538 37.465 38.000 0.005 0.000 1.037 168 I HN 0.431 nan 8.210 nan 0.000 0.398 169 N N 0.441 119.146 118.700 0.008 0.000 2.573 169 N HA -0.159 4.581 4.740 -0.000 0.000 0.187 169 N C 1.720 177.239 175.510 0.013 0.000 1.107 169 N CA 1.032 54.090 53.050 0.013 0.000 0.918 169 N CB -0.042 38.456 38.487 0.017 0.000 0.966 169 N HN 0.533 nan 8.380 nan 0.000 0.448 170 E N 1.177 121.382 120.200 0.008 0.000 2.099 170 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 170 E C 1.798 178.398 176.600 0.001 0.000 0.962 170 E CA 0.772 57.178 56.400 0.009 0.000 0.826 170 E CB 0.072 29.776 29.700 0.007 0.000 0.788 170 E HN 0.099 nan 8.360 nan 0.000 0.461 171 R N 0.494 120.985 120.500 -0.016 0.000 2.073 171 R HA -0.015 4.325 4.340 -0.000 0.000 0.234 171 R C 2.397 178.676 176.300 -0.034 0.000 1.134 171 R CA 1.374 57.450 56.100 -0.041 0.000 0.952 171 R CB -0.600 29.657 30.300 -0.072 0.000 0.850 171 R HN 0.254 nan 8.270 nan 0.000 0.433 172 I N 1.522 122.079 120.570 -0.020 0.000 2.194 172 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 172 I C 1.950 178.083 176.117 0.028 0.000 1.093 172 I CA 1.730 63.028 61.300 -0.002 0.000 1.355 172 I CB -0.299 37.708 38.000 0.013 0.000 1.046 172 I HN 0.045 nan 8.210 nan 0.000 0.413 173 K N 0.868 121.287 120.400 0.032 0.000 2.103 173 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 173 K C 2.109 178.746 176.600 0.062 0.000 1.052 173 K CA 1.202 57.522 56.287 0.054 0.000 0.945 173 K CB -0.596 31.931 32.500 0.045 0.000 0.722 173 K HN 0.346 nan 8.250 nan 0.000 0.443 174 L N -0.029 121.217 121.223 0.038 0.000 2.131 174 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 174 L C 2.310 179.219 176.870 0.066 0.000 1.092 174 L CA 1.102 55.968 54.840 0.043 0.000 0.759 174 L CB -0.259 41.805 42.059 0.008 0.000 0.903 174 L HN 0.277 nan 8.230 nan 0.000 0.435 175 M N 0.050 119.672 119.600 0.037 0.000 2.099 175 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 175 M C 1.734 178.116 176.300 0.137 0.000 1.067 175 M CA 1.856 57.185 55.300 0.048 0.000 1.124 175 M CB -0.580 31.995 32.600 -0.041 0.000 1.353 175 M HN 0.155 nan 8.290 nan 0.000 0.410 176 N N -0.429 118.354 118.700 0.139 0.000 2.036 176 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 176 N C 1.721 177.371 175.510 0.234 0.000 1.037 176 N CA 1.221 54.411 53.050 0.233 0.000 0.855 176 N CB -0.201 38.434 38.487 0.246 0.000 1.033 176 N HN 0.184 nan 8.380 nan 0.000 0.423 177 K N 1.030 121.544 120.400 0.190 0.000 2.044 177 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 177 K C 1.893 178.593 176.600 0.166 0.000 1.049 177 K CA 1.218 57.608 56.287 0.171 0.000 0.927 177 K CB -0.699 31.884 32.500 0.139 0.000 0.713 177 K HN 0.184 nan 8.250 nan 0.000 0.443 178 F N 1.712 121.688 119.950 0.045 0.000 2.069 178 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 178 F C 2.257 178.104 175.800 0.078 0.000 1.113 178 F CA 2.024 60.047 58.000 0.039 0.000 1.214 178 F CB -0.709 38.273 39.000 -0.031 0.000 0.978 178 F HN -0.023 nan 8.300 nan 0.000 0.474 179 S N 0.437 116.035 115.700 -0.170 0.000 2.372 179 S HA -0.372 4.098 4.470 -0.000 0.000 0.227 179 S C 1.982 176.435 174.600 -0.244 0.000 1.044 179 S CA 1.671 59.691 58.200 -0.300 0.000 1.050 179 S CB -0.780 62.054 63.200 -0.610 0.000 0.901 179 S HN 0.651 nan 8.310 nan 0.000 0.447 180 Q N 0.784 120.516 119.800 -0.113 0.000 1.956 180 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 180 Q C 2.158 178.170 176.000 0.021 0.000 0.998 180 Q CA 1.968 57.844 55.803 0.122 0.000 0.855 180 Q CB -0.415 28.465 28.738 0.237 0.000 0.928 180 Q HN 0.541 nan 8.270 nan 0.000 0.418 181 I N 0.216 120.782 120.570 -0.007 0.000 2.300 181 I HA -0.291 3.879 4.170 -0.000 0.000 0.252 181 I C 2.258 178.320 176.117 -0.092 0.000 1.119 181 I CA 1.253 62.536 61.300 -0.028 0.000 1.384 181 I CB -0.331 37.675 38.000 0.010 0.000 1.062 181 I HN 0.293 nan 8.210 nan 0.000 0.426 182 F N 0.648 120.372 119.950 -0.378 0.000 2.234 182 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 182 F C 1.744 177.337 175.800 -0.344 0.000 1.089 182 F CA 0.896 58.650 58.000 -0.410 0.000 1.343 182 F CB -0.011 38.615 39.000 -0.624 0.000 1.040 182 F HN -0.121 nan 8.300 nan 0.000 0.498 183 L N 1.153 122.250 121.223 -0.208 0.000 2.869 183 L HA -0.042 4.298 4.340 -0.000 0.000 0.259 183 L C 0.392 177.155 176.870 -0.179 0.000 1.162 183 L CA 0.901 55.590 54.840 -0.253 0.000 0.975 183 L CB -2.072 39.984 42.059 -0.005 0.000 1.217 183 L HN 0.185 nan 8.230 nan 0.000 0.418 184 N N -1.805 116.743 118.700 -0.254 0.000 2.802 184 N HA 0.084 4.824 4.740 -0.000 0.000 0.254 184 N C 1.775 177.150 175.510 -0.225 0.000 1.012 184 N CA 0.690 53.644 53.050 -0.160 0.000 0.986 184 N CB -0.447 37.989 38.487 -0.085 0.000 1.711 184 N HN 0.092 nan 8.380 nan 0.000 0.581 185 G N 1.302 109.923 108.800 -0.299 0.000 2.568 185 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 185 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 185 G C 1.122 175.819 174.900 -0.338 0.000 1.104 185 G CA 0.880 45.804 45.100 -0.293 0.000 0.738 185 G HN 0.167 nan 8.290 nan 0.000 0.574 186 L N -0.107 120.860 121.223 -0.426 0.000 2.145 186 L HA 0.028 4.368 4.340 -0.000 0.000 0.201 186 L C 2.986 179.750 176.870 -0.176 0.000 1.075 186 L CA 0.598 55.187 54.840 -0.418 0.000 0.773 186 L CB -0.777 40.877 42.059 -0.676 0.000 0.936 186 L HN 0.135 nan 8.230 nan 0.000 0.451 187 S N 0.774 116.420 115.700 -0.090 0.000 2.504 187 S HA -0.259 4.211 4.470 -0.000 0.000 0.276 187 S C 0.900 175.513 174.600 0.022 0.000 1.065 187 S CA 1.868 60.078 58.200 0.017 0.000 1.500 187 S CB -0.510 62.701 63.200 0.019 0.000 1.295 187 S HN 0.440 nan 8.310 nan 0.000 0.432 188 K N 1.793 122.207 120.400 0.023 0.000 2.520 188 K HA 0.430 4.750 4.320 -0.000 0.000 0.256 188 K C 0.180 176.849 176.600 0.114 0.000 1.033 188 K CA -0.806 55.526 56.287 0.075 0.000 1.007 188 K CB 0.156 32.710 32.500 0.090 0.000 1.330 188 K HN 0.655 nan 8.250 nan 0.000 0.507 189 H N 0.000 119.046 119.070 -0.040 0.000 2.539 189 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 189 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 189 H CB 0.000 29.739 29.762 -0.039 0.000 1.292 189 H HN 0.000 nan 8.280 nan 0.000 0.496