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 3mry_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVSFRLSGAD PSSYGMFIKD LRNALPHTEK VYNIPLLLPS VSGAGRYLLM DATA SEQUENCE HLFNYDGNTI TVAVDVTNVY IMGYLALTTS YFHNEPAADL ASQYVFRSAR DATA SEQUENCE RKITLPYSGN YDRLQIAAGK PREKIPIGLP ALDTAISTLL HYDSTAAAGA DATA SEQUENCE LLVLIQTTAE AARFKYIEQQ IQERAYRDEV PSSATISLEN SWSGLSKQIQ DATA SEQUENCE LAQGNNGVFR TPTVLVDSKG NRVQITNVTS NVVTSNIQLL LNTKNI 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.436 176.300 0.226 0.000 2.045 1 D CA 0.000 54.132 54.000 0.219 0.000 0.868 1 D CB 0.000 41.022 40.800 0.370 0.000 0.688 2 V N -2.243 117.827 119.914 0.260 0.000 3.155 2 V HA 1.019 5.139 4.120 0.000 0.000 0.313 2 V C -0.406 175.921 176.094 0.389 0.000 1.162 2 V CA -0.455 62.024 62.300 0.299 0.000 1.048 2 V CB 2.151 34.140 31.823 0.277 0.000 1.092 2 V HN 0.513 nan 8.190 nan 0.000 0.447 3 S N 0.714 116.646 115.700 0.387 0.000 2.550 3 S HA 0.854 5.324 4.470 0.000 0.000 0.270 3 S C -1.644 173.117 174.600 0.269 0.000 1.145 3 S CA -0.333 58.078 58.200 0.351 0.000 0.852 3 S CB 1.777 65.163 63.200 0.309 0.000 1.119 3 S HN 1.180 nan 8.310 nan 0.000 0.465 4 F N 1.935 121.850 119.950 -0.057 0.000 2.605 4 F HA 0.550 5.078 4.527 0.000 0.000 0.320 4 F C -1.261 174.517 175.800 -0.036 0.000 1.159 4 F CA -0.552 57.302 58.000 -0.242 0.000 0.999 4 F CB 1.212 39.625 39.000 -0.978 0.000 1.258 4 F HN 0.519 nan 8.300 nan 0.000 0.464 5 R N 6.235 126.317 120.500 -0.696 0.000 2.387 5 R HA 0.424 4.764 4.340 0.000 0.000 0.314 5 R C 0.395 176.181 176.300 -0.857 0.000 0.958 5 R CA -0.831 54.925 56.100 -0.574 0.000 0.846 5 R CB 1.614 31.651 30.300 -0.439 0.000 1.147 5 R HN 0.632 nan 8.270 nan 0.000 0.447 6 L N 1.069 121.979 121.223 -0.520 0.000 2.217 6 L HA 0.023 4.363 4.340 0.000 0.000 0.211 6 L C 0.826 177.636 176.870 -0.100 0.000 1.107 6 L CA 1.364 56.019 54.840 -0.308 0.000 0.783 6 L CB -0.379 41.647 42.059 -0.054 0.000 0.919 6 L HN 0.527 nan 8.230 nan 0.000 0.442 7 S N -0.161 115.446 115.700 -0.155 0.000 2.466 7 S HA 0.340 4.810 4.470 0.000 0.000 0.286 7 S C 1.273 175.809 174.600 -0.107 0.000 1.221 7 S CA 0.534 58.627 58.200 -0.177 0.000 1.091 7 S CB -0.016 62.932 63.200 -0.419 0.000 0.956 7 S HN 0.675 nan 8.310 nan 0.000 0.501 8 G N 3.226 112.049 108.800 0.037 0.000 2.179 8 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 8 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 8 G C 0.306 175.250 174.900 0.073 0.000 0.977 8 G CA 0.069 45.198 45.100 0.049 0.000 0.641 8 G HN 1.393 nan 8.290 nan 0.000 0.533 9 A N 0.377 123.231 122.820 0.056 0.000 2.462 9 A HA 0.564 4.884 4.320 0.000 0.000 0.243 9 A C 0.510 178.217 177.584 0.204 0.000 1.076 9 A CA 1.025 53.123 52.037 0.101 0.000 0.773 9 A CB 0.337 19.362 19.000 0.043 0.000 1.010 9 A HN 1.152 nan 8.150 nan 0.000 0.493 10 D N 0.789 121.322 120.400 0.221 0.000 2.652 10 D HA 0.461 5.102 4.640 0.000 0.000 0.285 10 D C -2.739 173.643 176.300 0.136 0.000 1.173 10 D CA -1.614 52.495 54.000 0.182 0.000 0.981 10 D CB 0.016 40.966 40.800 0.250 0.000 1.440 10 D HN 0.085 nan 8.370 nan 0.000 0.485 11 P HA -0.108 nan 4.420 nan 0.000 0.219 11 P C 1.284 178.678 177.300 0.157 0.000 1.146 11 P CA 1.785 64.934 63.100 0.082 0.000 0.808 11 P CB 0.229 31.950 31.700 0.036 0.000 0.779 12 S N -0.704 115.084 115.700 0.147 0.000 2.388 12 S HA -0.081 4.389 4.470 0.000 0.000 0.223 12 S C 2.098 176.798 174.600 0.167 0.000 1.034 12 S CA 1.373 59.651 58.200 0.131 0.000 0.963 12 S CB -1.009 62.253 63.200 0.104 0.000 0.827 12 S HN 0.214 nan 8.310 nan 0.000 0.481 13 S N -0.084 115.751 115.700 0.226 0.000 2.402 13 S HA -0.114 4.356 4.470 0.000 0.000 0.229 13 S C 1.808 176.664 174.600 0.427 0.000 1.021 13 S CA 0.973 59.351 58.200 0.297 0.000 0.974 13 S CB -0.971 62.402 63.200 0.288 0.000 0.800 13 S HN 0.693 nan 8.310 nan 0.000 0.484 14 Y N 2.817 123.279 120.300 0.271 0.000 2.200 14 Y HA 0.148 4.698 4.550 0.000 0.000 0.290 14 Y C 2.490 178.380 175.900 -0.016 0.000 1.137 14 Y CA 1.017 59.115 58.100 -0.003 0.000 1.163 14 Y CB -1.073 37.360 38.460 -0.045 0.000 0.988 14 Y HN 0.273 nan 8.280 nan 0.000 0.518 15 G N 0.351 109.147 108.800 -0.007 0.000 2.440 15 G HA2 -0.303 3.658 3.960 0.000 0.000 0.218 15 G HA3 -0.303 3.658 3.960 0.000 0.000 0.218 15 G C 1.678 176.497 174.900 -0.136 0.000 1.154 15 G CA 1.300 46.329 45.100 -0.118 0.000 0.767 15 G HN 0.448 nan 8.290 nan 0.000 0.552 16 M N -0.478 119.114 119.600 -0.014 0.000 2.159 16 M HA 0.038 4.518 4.480 0.000 0.000 0.263 16 M C 2.328 178.641 176.300 0.022 0.000 1.063 16 M CA 1.220 56.533 55.300 0.022 0.000 1.110 16 M CB -0.316 32.342 32.600 0.096 0.000 1.374 16 M HN 0.345 nan 8.290 nan 0.000 0.411 17 F N 1.343 121.210 119.950 -0.138 0.000 2.146 17 F HA -0.184 4.343 4.527 0.000 0.000 0.298 17 F C 1.902 177.540 175.800 -0.270 0.000 1.096 17 F CA 1.322 59.220 58.000 -0.171 0.000 1.275 17 F CB -0.303 38.544 39.000 -0.256 0.000 1.008 17 F HN -0.033 nan 8.300 nan 0.000 0.480 18 I N 1.107 121.172 120.570 -0.842 0.000 2.315 18 I HA -0.226 3.944 4.170 0.000 0.000 0.248 18 I C 2.410 178.230 176.117 -0.495 0.000 1.117 18 I CA 1.348 62.097 61.300 -0.918 0.000 1.404 18 I CB -1.434 36.044 38.000 -0.870 0.000 1.071 18 I HN 0.273 nan 8.210 nan 0.000 0.419 19 K N 1.351 121.563 120.400 -0.314 0.000 2.015 19 K HA -0.259 4.062 4.320 0.000 0.000 0.216 19 K C 1.691 178.204 176.600 -0.146 0.000 1.052 19 K CA 2.326 58.507 56.287 -0.177 0.000 0.937 19 K CB -0.060 32.380 32.500 -0.099 0.000 0.719 19 K HN 0.158 nan 8.250 nan 0.000 0.446 20 D N 0.667 120.997 120.400 -0.116 0.000 2.123 20 D HA -0.176 4.464 4.640 0.000 0.000 0.196 20 D C 1.874 178.128 176.300 -0.077 0.000 0.992 20 D CA 1.018 54.992 54.000 -0.045 0.000 0.833 20 D CB -0.313 40.516 40.800 0.048 0.000 0.954 20 D HN 0.222 nan 8.370 nan 0.000 0.455 21 L N 1.108 122.205 121.223 -0.210 0.000 2.017 21 L HA -0.124 4.216 4.340 0.000 0.000 0.208 21 L C 2.089 178.863 176.870 -0.159 0.000 1.073 21 L CA 1.679 56.389 54.840 -0.217 0.000 0.745 21 L CB -0.376 41.400 42.059 -0.471 0.000 0.894 21 L HN -0.150 nan 8.230 nan 0.000 0.432 22 R N -0.200 120.187 120.500 -0.189 0.000 2.091 22 R HA -0.140 4.200 4.340 0.000 0.000 0.238 22 R C 2.013 178.275 176.300 -0.062 0.000 1.136 22 R CA 1.992 58.013 56.100 -0.131 0.000 0.959 22 R CB -0.615 29.600 30.300 -0.143 0.000 0.856 22 R HN 0.573 nan 8.270 nan 0.000 0.437 23 N N -0.141 118.532 118.700 -0.046 0.000 2.550 23 N HA -0.036 4.704 4.740 0.000 0.000 0.186 23 N C 1.222 176.749 175.510 0.028 0.000 1.110 23 N CA 0.360 53.414 53.050 0.007 0.000 0.912 23 N CB 0.209 38.700 38.487 0.006 0.000 0.968 23 N HN 0.232 nan 8.380 nan 0.000 0.448 24 A N 0.488 123.317 122.820 0.014 0.000 2.123 24 A HA 0.118 4.438 4.320 0.000 0.000 0.214 24 A C 0.667 178.273 177.584 0.036 0.000 1.152 24 A CA 0.177 52.233 52.037 0.032 0.000 0.728 24 A CB 0.017 19.040 19.000 0.037 0.000 0.814 24 A HN 0.131 nan 8.150 nan 0.000 0.464 25 L N 2.450 123.694 121.223 0.036 0.000 2.278 25 L HA 0.293 4.633 4.340 0.000 0.000 0.287 25 L C -2.190 174.743 176.870 0.106 0.000 1.072 25 L CA -1.889 52.980 54.840 0.049 0.000 0.819 25 L CB 0.760 42.837 42.059 0.030 0.000 1.176 25 L HN 0.134 nan 8.230 nan 0.000 0.435 26 P HA 0.229 nan 4.420 nan 0.000 0.277 26 P C -1.234 176.154 177.300 0.147 0.000 1.240 26 P CA -0.010 63.138 63.100 0.081 0.000 0.798 26 P CB 1.031 32.733 31.700 0.004 0.000 0.979 27 H N -1.311 117.750 119.070 -0.015 0.000 3.046 27 H HA 0.336 4.892 4.556 0.000 0.000 0.361 27 H C -0.532 174.785 175.328 -0.018 0.000 1.235 27 H CA -0.685 55.353 56.048 -0.016 0.000 1.146 27 H CB 0.682 30.438 29.762 -0.010 0.000 1.859 27 H HN 0.342 nan 8.280 nan 0.000 0.548 28 T N -1.056 113.466 114.554 -0.053 0.000 2.985 28 T HA 0.208 4.558 4.350 0.000 0.000 0.254 28 T C 0.435 175.119 174.700 -0.027 0.000 1.021 28 T CA -0.048 61.990 62.100 -0.102 0.000 0.957 28 T CB 1.076 69.906 68.868 -0.063 0.000 1.047 28 T HN 0.589 nan 8.240 nan 0.000 0.511 29 E N 0.557 120.807 120.200 0.083 0.000 2.356 29 E HA 0.474 4.824 4.350 0.000 0.000 0.275 29 E C -1.632 175.059 176.600 0.152 0.000 0.904 29 E CA -0.803 55.648 56.400 0.084 0.000 0.757 29 E CB 1.733 31.448 29.700 0.025 0.000 1.232 29 E HN 0.069 nan 8.360 nan 0.000 0.442 30 K N 1.728 122.177 120.400 0.080 0.000 2.270 30 K HA 0.495 4.815 4.320 0.000 0.000 0.255 30 K C -1.226 175.360 176.600 -0.023 0.000 0.936 30 K CA -0.836 55.468 56.287 0.029 0.000 0.809 30 K CB 2.332 34.851 32.500 0.031 0.000 1.131 30 K HN 0.180 nan 8.250 nan 0.000 0.427 31 V N 3.922 123.820 119.914 -0.027 0.000 2.417 31 V HA 0.143 4.263 4.120 0.000 0.000 0.291 31 V C -0.490 175.627 176.094 0.039 0.000 1.024 31 V CA -0.639 61.617 62.300 -0.074 0.000 0.861 31 V CB 0.530 32.330 31.823 -0.038 0.000 0.985 31 V HN 0.772 nan 8.190 nan 0.000 0.436 32 Y N 3.762 124.070 120.300 0.013 0.000 3.305 32 Y HA -0.277 4.273 4.550 0.000 0.000 0.214 32 Y C 1.228 177.137 175.900 0.016 0.000 1.185 32 Y CA 1.050 59.163 58.100 0.021 0.000 1.326 32 Y CB -1.733 36.748 38.460 0.036 0.000 1.367 32 Y HN 1.038 nan 8.280 nan 0.000 0.588 33 N N -0.440 118.314 118.700 0.089 0.000 2.780 33 N HA -0.196 4.544 4.740 0.000 0.000 0.247 33 N C -1.297 174.241 175.510 0.047 0.000 1.076 33 N CA 1.189 54.275 53.050 0.060 0.000 0.688 33 N CB -1.144 37.389 38.487 0.076 0.000 0.957 33 N HN 0.610 nan 8.380 nan 0.000 0.551 34 I N -0.039 120.548 120.570 0.030 0.000 2.500 34 I HA 0.347 4.518 4.170 0.000 0.000 0.286 34 I C -2.239 173.835 176.117 -0.072 0.000 1.063 34 I CA -1.992 59.302 61.300 -0.010 0.000 1.062 34 I CB 2.171 40.191 38.000 0.035 0.000 1.223 34 I HN -0.092 nan 8.210 nan 0.000 0.435 35 P HA -0.084 nan 4.420 nan 0.000 0.259 35 P C -0.757 176.451 177.300 -0.154 0.000 1.163 35 P CA -0.017 62.854 63.100 -0.380 0.000 0.760 35 P CB 0.336 31.638 31.700 -0.664 0.000 0.762 36 L N 5.725 126.915 121.223 -0.054 0.000 2.257 36 L HA 0.275 4.615 4.340 0.000 0.000 0.290 36 L C -0.571 176.322 176.870 0.038 0.000 1.044 36 L CA -0.245 54.591 54.840 -0.006 0.000 0.810 36 L CB -0.020 42.040 42.059 0.001 0.000 1.193 36 L HN 0.218 nan 8.230 nan 0.000 0.425 37 L N 5.217 126.455 121.223 0.024 0.000 2.452 37 L HA 0.204 4.544 4.340 0.000 0.000 0.267 37 L C 0.129 177.014 176.870 0.025 0.000 1.188 37 L CA -0.402 54.470 54.840 0.052 0.000 0.821 37 L CB 0.425 42.533 42.059 0.082 0.000 1.102 37 L HN 0.540 nan 8.230 nan 0.000 0.470 38 L N 3.541 124.779 121.223 0.025 0.000 2.483 38 L HA 0.032 4.372 4.340 0.000 0.000 0.276 38 L C -1.214 175.643 176.870 -0.022 0.000 1.213 38 L CA -1.357 53.481 54.840 -0.004 0.000 0.843 38 L CB -0.108 41.941 42.059 -0.015 0.000 1.107 38 L HN 0.457 nan 8.230 nan 0.000 0.487 39 P HA -0.166 nan 4.420 nan 0.000 0.217 39 P C 0.135 177.408 177.300 -0.045 0.000 1.162 39 P CA 1.411 64.487 63.100 -0.040 0.000 0.901 39 P CB 0.150 31.827 31.700 -0.039 0.000 0.793 40 S N -3.722 111.947 115.700 -0.051 0.000 2.587 40 S HA 0.524 4.994 4.470 0.000 0.000 0.269 40 S C -1.512 173.037 174.600 -0.085 0.000 1.154 40 S CA -0.829 57.329 58.200 -0.069 0.000 0.824 40 S CB 1.485 64.646 63.200 -0.065 0.000 1.118 40 S HN -0.193 nan 8.310 nan 0.000 0.462 41 V N 1.450 121.289 119.914 -0.126 0.000 2.733 41 V HA 0.648 4.768 4.120 0.000 0.000 0.306 41 V C -0.171 175.808 176.094 -0.193 0.000 1.084 41 V CA -0.593 61.617 62.300 -0.149 0.000 0.905 41 V CB 1.983 33.702 31.823 -0.174 0.000 1.010 41 V HN 0.972 nan 8.190 nan 0.000 0.424 42 S N 2.567 118.173 115.700 -0.157 0.000 2.554 42 S HA 0.812 5.282 4.470 0.000 0.000 0.278 42 S C 0.546 175.019 174.600 -0.212 0.000 1.242 42 S CA 0.643 58.746 58.200 -0.162 0.000 1.051 42 S CB 1.394 64.542 63.200 -0.086 0.000 0.986 42 S HN 1.749 nan 8.310 nan 0.000 0.502 43 G N 2.068 110.679 108.800 -0.316 0.000 2.584 43 G HA2 -0.064 3.896 3.960 0.000 0.000 0.229 43 G HA3 -0.064 3.896 3.960 0.000 0.000 0.229 43 G C 0.817 175.361 174.900 -0.593 0.000 1.320 43 G CA 0.037 44.914 45.100 -0.373 0.000 0.891 43 G HN 1.134 nan 8.290 nan 0.000 0.573 44 A N -0.626 122.079 122.820 -0.191 0.000 1.968 44 A HA 0.359 4.679 4.320 0.000 0.000 0.217 44 A C 2.903 180.457 177.584 -0.050 0.000 1.169 44 A CA 2.360 54.410 52.037 0.022 0.000 0.638 44 A CB -1.015 18.116 19.000 0.219 0.000 0.812 44 A HN 2.403 nan 8.150 nan 0.000 0.446 45 G N -0.276 108.466 108.800 -0.097 0.000 2.516 45 G HA2 -0.291 3.669 3.960 0.000 0.000 0.221 45 G HA3 -0.291 3.669 3.960 0.000 0.000 0.221 45 G C 1.553 176.328 174.900 -0.208 0.000 1.107 45 G CA 1.058 46.096 45.100 -0.104 0.000 0.747 45 G HN 0.607 nan 8.290 nan 0.000 0.567 46 R N -0.849 119.397 120.500 -0.424 0.000 2.152 46 R HA -0.035 4.305 4.340 0.000 0.000 0.232 46 R C -0.175 175.720 176.300 -0.676 0.000 1.117 46 R CA 0.566 56.263 56.100 -0.671 0.000 0.981 46 R CB -0.153 29.490 30.300 -1.094 0.000 0.870 46 R HN 0.376 nan 8.270 nan 0.000 0.451 47 Y N 0.513 120.784 120.300 -0.047 0.000 2.334 47 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 47 Y C -0.438 175.465 175.900 0.005 0.000 0.960 47 Y CA -1.519 56.574 58.100 -0.013 0.000 1.164 47 Y CB 1.323 39.764 38.460 -0.032 0.000 1.155 47 Y HN -0.080 nan 8.280 nan 0.000 0.478 48 L N 4.989 126.301 121.223 0.149 0.000 2.331 48 L HA 0.425 4.765 4.340 0.000 0.000 0.278 48 L C -0.919 176.027 176.870 0.127 0.000 1.106 48 L CA -0.273 54.638 54.840 0.117 0.000 0.824 48 L CB 0.351 42.466 42.059 0.093 0.000 1.142 48 L HN 0.557 nan 8.230 nan 0.000 0.443 49 L N 6.721 128.001 121.223 0.096 0.000 2.260 49 L HA 0.385 4.725 4.340 0.000 0.000 0.289 49 L C -0.173 176.664 176.870 -0.054 0.000 1.057 49 L CA -0.157 54.701 54.840 0.029 0.000 0.811 49 L CB 0.714 42.776 42.059 0.005 0.000 1.184 49 L HN 0.636 nan 8.230 nan 0.000 0.429 50 M N 3.587 123.174 119.600 -0.022 0.000 2.080 50 M HA 0.311 4.791 4.480 0.000 0.000 0.350 50 M C -0.500 175.718 176.300 -0.135 0.000 1.173 50 M CA -0.424 54.895 55.300 0.032 0.000 1.052 50 M CB 0.718 33.428 32.600 0.183 0.000 1.577 50 M HN 0.406 nan 8.290 nan 0.000 0.455 51 H N 5.366 124.524 119.070 0.145 0.000 2.846 51 H HA 0.387 4.943 4.556 0.000 0.000 0.278 51 H C -0.629 174.719 175.328 0.033 0.000 1.117 51 H CA -0.159 55.916 56.048 0.046 0.000 1.406 51 H CB 0.313 30.163 29.762 0.147 0.000 1.445 51 H HN 0.580 nan 8.280 nan 0.000 0.469 52 L N 3.734 124.928 121.223 -0.047 0.000 2.325 52 L HA 0.381 4.722 4.340 0.000 0.000 0.279 52 L C -0.393 176.344 176.870 -0.222 0.000 1.054 52 L CA -0.501 54.313 54.840 -0.043 0.000 0.804 52 L CB 0.748 42.779 42.059 -0.047 0.000 1.200 52 L HN 0.350 nan 8.230 nan 0.000 0.436 53 F N 1.607 121.502 119.950 -0.092 0.000 2.536 53 F HA 0.294 4.821 4.527 0.000 0.000 0.322 53 F C 0.367 176.096 175.800 -0.118 0.000 1.144 53 F CA -1.068 56.871 58.000 -0.102 0.000 0.924 53 F CB 1.442 40.363 39.000 -0.132 0.000 1.181 53 F HN 0.555 nan 8.300 nan 0.000 0.438 54 N N 2.082 120.819 118.700 0.062 0.000 2.263 54 N HA -0.100 4.641 4.740 0.000 0.000 0.239 54 N C 1.038 176.588 175.510 0.066 0.000 1.317 54 N CA -0.179 52.905 53.050 0.057 0.000 0.909 54 N CB 0.028 38.542 38.487 0.045 0.000 1.171 54 N HN 0.682 nan 8.380 nan 0.000 0.492 55 Y N -0.348 119.942 120.300 -0.016 0.000 2.151 55 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 55 Y C 1.014 176.909 175.900 -0.008 0.000 1.166 55 Y CA 2.191 60.278 58.100 -0.021 0.000 1.163 55 Y CB -0.247 38.204 38.460 -0.015 0.000 0.974 55 Y HN 0.532 nan 8.280 nan 0.000 0.511 56 D N -0.697 119.729 120.400 0.043 0.000 2.371 56 D HA 0.065 4.706 4.640 0.000 0.000 0.221 56 D C 1.853 178.124 176.300 -0.048 0.000 0.986 56 D CA 1.273 55.257 54.000 -0.027 0.000 0.899 56 D CB -0.299 40.543 40.800 0.070 0.000 0.902 56 D HN 0.581 nan 8.370 nan 0.000 0.530 57 G N 0.410 109.203 108.800 -0.012 0.000 2.176 57 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 57 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 57 G C 0.247 175.249 174.900 0.171 0.000 0.986 57 G CA -0.423 44.724 45.100 0.078 0.000 0.643 57 G HN 0.197 nan 8.290 nan 0.000 0.522 58 N N 0.435 119.180 118.700 0.076 0.000 2.513 58 N HA 0.607 5.347 4.740 0.000 0.000 0.274 58 N C -0.138 175.305 175.510 -0.110 0.000 1.189 58 N CA 0.724 53.775 53.050 0.001 0.000 0.975 58 N CB 1.505 39.982 38.487 -0.017 0.000 1.157 58 N HN 0.240 nan 8.380 nan 0.000 0.465 59 T N 0.319 114.735 114.554 -0.230 0.000 2.909 59 T HA 0.702 5.052 4.350 0.000 0.000 0.299 59 T C -0.872 173.634 174.700 -0.323 0.000 1.073 59 T CA -0.753 61.067 62.100 -0.468 0.000 0.999 59 T CB 0.572 68.859 68.868 -0.969 0.000 1.098 59 T HN 0.436 nan 8.240 nan 0.000 0.477 60 I N 0.409 120.784 120.570 -0.324 0.000 2.730 60 I HA 0.761 4.931 4.170 0.000 0.000 0.298 60 I C -0.814 175.186 176.117 -0.195 0.000 1.089 60 I CA -0.738 60.430 61.300 -0.220 0.000 1.041 60 I CB 2.639 40.524 38.000 -0.191 0.000 1.235 60 I HN 0.423 nan 8.210 nan 0.000 0.423 61 T N 4.768 119.214 114.554 -0.179 0.000 2.770 61 T HA 0.526 4.876 4.350 0.000 0.000 0.283 61 T C -0.246 174.424 174.700 -0.050 0.000 0.988 61 T CA -0.411 61.600 62.100 -0.147 0.000 0.957 61 T CB 1.592 70.408 68.868 -0.086 0.000 0.930 61 T HN 0.415 nan 8.240 nan 0.000 0.443 62 V N 2.733 122.685 119.914 0.063 0.000 2.472 62 V HA 0.717 4.838 4.120 0.000 0.000 0.290 62 V C 0.310 176.582 176.094 0.295 0.000 1.037 62 V CA -1.020 61.394 62.300 0.190 0.000 0.908 62 V CB 1.476 33.361 31.823 0.103 0.000 0.985 62 V HN 1.048 nan 8.190 nan 0.000 0.454 63 A N 4.950 128.004 122.820 0.390 0.000 2.260 63 A HA 0.758 5.079 4.320 0.000 0.000 0.308 63 A C -0.612 177.118 177.584 0.242 0.000 1.254 63 A CA -0.381 51.808 52.037 0.254 0.000 0.874 63 A CB 0.740 19.773 19.000 0.055 0.000 1.153 63 A HN 0.667 nan 8.150 nan 0.000 0.527 64 V N 3.120 123.177 119.914 0.239 0.000 2.540 64 V HA 0.276 4.396 4.120 0.000 0.000 0.302 64 V C -0.417 175.843 176.094 0.277 0.000 1.035 64 V CA -0.810 61.629 62.300 0.231 0.000 0.873 64 V CB 1.895 33.805 31.823 0.145 0.000 0.992 64 V HN 0.945 nan 8.190 nan 0.000 0.428 65 D N 3.200 123.781 120.400 0.301 0.000 2.317 65 D HA 0.117 4.758 4.640 0.000 0.000 0.252 65 D C 0.986 177.343 176.300 0.094 0.000 1.174 65 D CA -0.213 53.907 54.000 0.200 0.000 0.866 65 D CB 2.093 43.050 40.800 0.262 0.000 1.127 65 D HN 0.445 nan 8.370 nan 0.000 0.467 66 V N 2.103 122.016 119.914 -0.002 0.000 3.380 66 V HA -0.056 4.064 4.120 0.000 0.000 0.268 66 V C 1.733 177.844 176.094 0.028 0.000 1.168 66 V CA 1.660 63.967 62.300 0.012 0.000 1.156 66 V CB -1.013 30.801 31.823 -0.015 0.000 0.785 66 V HN 0.676 nan 8.190 nan 0.000 0.487 67 T N -1.141 113.427 114.554 0.023 0.000 3.054 67 T HA 0.053 4.403 4.350 0.000 0.000 0.259 67 T C 1.212 175.986 174.700 0.125 0.000 1.092 67 T CA 1.002 63.128 62.100 0.043 0.000 1.121 67 T CB -0.355 68.510 68.868 -0.005 0.000 0.912 67 T HN 0.689 nan 8.240 nan 0.000 0.489 68 N N -0.176 118.636 118.700 0.186 0.000 2.036 68 N HA 0.125 4.865 4.740 0.000 0.000 0.228 68 N C 0.432 176.134 175.510 0.319 0.000 1.368 68 N CA 0.337 53.596 53.050 0.349 0.000 0.846 68 N CB 0.253 38.909 38.487 0.281 0.000 1.145 68 N HN 0.326 nan 8.380 nan 0.000 0.502 69 V N -1.010 119.004 119.914 0.166 0.000 3.774 69 V HA -0.296 3.824 4.120 0.000 0.000 0.216 69 V C -0.187 175.961 176.094 0.089 0.000 0.441 69 V CA 1.227 63.552 62.300 0.041 0.000 0.985 69 V CB -3.123 28.597 31.823 -0.172 0.000 1.085 69 V HN 0.543 nan 8.190 nan 0.000 1.240 70 Y N 0.799 121.139 120.300 0.067 0.000 2.336 70 Y HA 0.597 5.147 4.550 0.000 0.000 0.335 70 Y C 0.689 176.672 175.900 0.137 0.000 1.046 70 Y CA -0.774 57.375 58.100 0.082 0.000 1.198 70 Y CB 0.805 39.330 38.460 0.107 0.000 1.182 70 Y HN 0.311 nan 8.280 nan 0.000 0.502 71 I N 7.498 127.949 120.570 -0.198 0.000 2.471 71 I HA -0.063 4.107 4.170 0.000 0.000 0.286 71 I C 0.768 177.036 176.117 0.251 0.000 1.079 71 I CA 0.139 61.470 61.300 0.052 0.000 1.398 71 I CB 0.877 38.897 38.000 0.033 0.000 1.403 71 I HN 0.770 nan 8.210 nan 0.000 0.530 72 M N 4.253 124.078 119.600 0.375 0.000 2.567 72 M HA 0.316 4.796 4.480 0.000 0.000 0.261 72 M C 0.801 177.329 176.300 0.379 0.000 1.180 72 M CA 0.286 55.886 55.300 0.500 0.000 1.143 72 M CB -0.004 32.849 32.600 0.423 0.000 1.319 72 M HN 0.768 nan 8.290 nan 0.000 0.490 73 G N -0.251 108.658 108.800 0.182 0.000 2.340 73 G HA2 0.473 4.433 3.960 0.000 0.000 0.299 73 G HA3 0.473 4.433 3.960 0.000 0.000 0.299 73 G C -2.213 172.712 174.900 0.041 0.000 1.291 73 G CA -0.600 44.395 45.100 -0.174 0.000 0.841 73 G HN 0.265 nan 8.290 nan 0.000 0.500 74 Y N -2.360 117.769 120.300 -0.286 0.000 2.713 74 Y HA 0.820 5.370 4.550 0.000 0.000 0.335 74 Y C -1.802 173.617 175.900 -0.803 0.000 1.222 74 Y CA -1.650 56.215 58.100 -0.392 0.000 1.061 74 Y CB 1.497 39.798 38.460 -0.264 0.000 1.314 74 Y HN 0.925 nan 8.280 nan 0.000 0.453 75 L N 2.336 122.991 121.223 -0.947 0.000 2.356 75 L HA 0.965 5.305 4.340 0.000 0.000 0.277 75 L C -1.050 175.661 176.870 -0.265 0.000 0.996 75 L CA -0.918 53.430 54.840 -0.820 0.000 0.822 75 L CB 1.480 42.869 42.059 -1.116 0.000 1.256 75 L HN 0.998 nan 8.230 nan 0.000 0.413 76 A N 4.946 127.730 122.820 -0.060 0.000 2.311 76 A HA 0.718 5.038 4.320 0.000 0.000 0.306 76 A C 0.037 177.602 177.584 -0.032 0.000 1.189 76 A CA -0.209 51.828 52.037 0.001 0.000 0.791 76 A CB 0.593 19.660 19.000 0.111 0.000 1.172 76 A HN 1.190 nan 8.150 nan 0.000 0.481 77 L N 2.261 123.444 121.223 -0.067 0.000 6.079 77 L HA -0.313 4.028 4.340 0.000 0.000 0.053 77 L C 1.516 178.359 176.870 -0.046 0.000 2.483 77 L CA 3.395 58.210 54.840 -0.041 0.000 1.581 77 L CB -1.147 40.905 42.059 -0.012 0.000 2.843 77 L HN 1.326 nan 8.230 nan 0.000 1.020 78 T N -2.830 111.704 114.554 -0.033 0.000 3.129 78 T HA 0.457 4.807 4.350 0.000 0.000 0.267 78 T C 0.319 174.966 174.700 -0.087 0.000 1.018 78 T CA 0.506 62.579 62.100 -0.044 0.000 0.903 78 T CB -0.532 68.323 68.868 -0.021 0.000 1.067 78 T HN 0.660 nan 8.240 nan 0.000 0.549 79 T N 2.845 117.328 114.554 -0.119 0.000 2.807 79 T HA 0.623 4.974 4.350 0.000 0.000 0.279 79 T C -0.121 174.322 174.700 -0.428 0.000 0.993 79 T CA -0.689 61.242 62.100 -0.281 0.000 0.970 79 T CB 1.668 70.336 68.868 -0.334 0.000 0.950 79 T HN 0.458 nan 8.240 nan 0.000 0.441 80 S N 2.383 117.779 115.700 -0.506 0.000 2.565 80 S HA 0.755 5.225 4.470 0.000 0.000 0.290 80 S C -1.325 172.737 174.600 -0.897 0.000 1.150 80 S CA -0.753 57.114 58.200 -0.554 0.000 1.058 80 S CB 0.605 63.726 63.200 -0.131 0.000 1.032 80 S HN 0.570 nan 8.310 nan 0.000 0.510 81 Y N 0.378 120.122 120.300 -0.926 0.000 2.462 81 Y HA 0.747 5.297 4.550 0.000 0.000 0.346 81 Y C -0.737 174.593 175.900 -0.950 0.000 0.976 81 Y CA -1.240 56.355 58.100 -0.841 0.000 1.044 81 Y CB 1.572 39.359 38.460 -1.120 0.000 1.230 81 Y HN 0.716 nan 8.280 nan 0.000 0.455 82 F N 0.615 120.478 119.950 -0.145 0.000 2.601 82 F HA 0.386 4.913 4.527 0.000 0.000 0.309 82 F C -0.016 175.774 175.800 -0.015 0.000 1.089 82 F CA -1.207 56.750 58.000 -0.071 0.000 0.940 82 F CB 1.463 40.449 39.000 -0.022 0.000 1.273 82 F HN 0.457 nan 8.300 nan 0.000 0.450 83 H N 1.057 120.318 119.070 0.319 0.000 2.757 83 H HA 0.005 4.561 4.556 0.000 0.000 0.370 83 H C -0.091 175.353 175.328 0.193 0.000 1.172 83 H CA 0.345 56.548 56.048 0.259 0.000 1.426 83 H CB 0.845 30.800 29.762 0.322 0.000 1.438 83 H HN 0.544 nan 8.280 nan 0.000 0.612 84 N N 1.824 120.695 118.700 0.286 0.000 2.918 84 N HA 0.028 4.769 4.740 0.000 0.000 0.247 84 N C -0.907 174.699 175.510 0.160 0.000 1.117 84 N CA -0.137 53.010 53.050 0.163 0.000 1.005 84 N CB 0.244 38.789 38.487 0.097 0.000 1.297 84 N HN 0.639 nan 8.380 nan 0.000 0.513 85 E N 1.426 121.720 120.200 0.156 0.000 2.401 85 E HA 0.290 4.640 4.350 0.000 0.000 0.280 85 E C -2.682 173.967 176.600 0.080 0.000 1.039 85 E CA -1.530 54.938 56.400 0.114 0.000 0.814 85 E CB 1.182 30.960 29.700 0.129 0.000 1.275 85 E HN -0.021 nan 8.360 nan 0.000 0.448 86 P HA -0.173 nan 4.420 nan 0.000 0.215 86 P C 1.244 178.565 177.300 0.035 0.000 1.153 86 P CA 2.376 65.492 63.100 0.026 0.000 0.853 86 P CB 0.013 31.721 31.700 0.014 0.000 0.788 87 A N -0.111 122.731 122.820 0.037 0.000 1.933 87 A HA -0.106 4.214 4.320 0.000 0.000 0.218 87 A C 2.288 179.943 177.584 0.120 0.000 1.175 87 A CA 2.048 54.121 52.037 0.059 0.000 0.628 87 A CB -1.478 17.518 19.000 -0.008 0.000 0.814 87 A HN 0.214 nan 8.150 nan 0.000 0.444 88 A N -0.436 122.479 122.820 0.157 0.000 1.970 88 A HA -0.088 4.232 4.320 0.000 0.000 0.216 88 A C 1.885 179.443 177.584 -0.042 0.000 1.170 88 A CA 1.744 53.898 52.037 0.195 0.000 0.645 88 A CB -0.440 18.789 19.000 0.382 0.000 0.816 88 A HN 0.483 nan 8.150 nan 0.000 0.447 89 D N -0.062 120.309 120.400 -0.048 0.000 2.097 89 D HA -0.154 4.486 4.640 0.000 0.000 0.195 89 D C 1.808 178.007 176.300 -0.167 0.000 0.989 89 D CA 1.298 55.205 54.000 -0.156 0.000 0.827 89 D CB -0.284 40.474 40.800 -0.070 0.000 0.966 89 D HN 0.216 nan 8.370 nan 0.000 0.456 90 L N 1.141 122.339 121.223 -0.041 0.000 2.013 90 L HA -0.100 4.240 4.340 0.000 0.000 0.212 90 L C 2.299 179.202 176.870 0.056 0.000 1.073 90 L CA 2.440 57.310 54.840 0.050 0.000 0.753 90 L CB -1.346 40.792 42.059 0.132 0.000 0.890 90 L HN 0.071 nan 8.230 nan 0.000 0.432 91 A N -0.923 121.854 122.820 -0.073 0.000 1.978 91 A HA -0.224 4.096 4.320 0.000 0.000 0.220 91 A C 2.370 179.709 177.584 -0.409 0.000 1.170 91 A CA 1.994 53.777 52.037 -0.422 0.000 0.636 91 A CB -1.122 17.509 19.000 -0.616 0.000 0.810 91 A HN 0.715 nan 8.150 nan 0.000 0.448 92 S N -0.806 114.506 115.700 -0.646 0.000 2.507 92 S HA -0.174 4.297 4.470 0.000 0.000 0.235 92 S C 1.627 175.969 174.600 -0.429 0.000 0.988 92 S CA 1.279 58.919 58.200 -0.933 0.000 0.944 92 S CB -0.331 62.081 63.200 -1.313 0.000 0.762 92 S HN 0.711 nan 8.310 nan 0.000 0.526 93 Q N -0.872 118.735 119.800 -0.321 0.000 2.331 93 Q HA 0.151 4.491 4.340 0.000 0.000 0.203 93 Q C 0.923 176.588 176.000 -0.559 0.000 0.944 93 Q CA 0.920 56.476 55.803 -0.412 0.000 0.892 93 Q CB -0.031 28.435 28.738 -0.453 0.000 0.983 93 Q HN 0.787 nan 8.270 nan 0.000 0.482 94 Y N -1.216 118.997 120.300 -0.146 0.000 2.559 94 Y HA 0.122 4.672 4.550 0.000 0.000 0.279 94 Y C 0.737 176.554 175.900 -0.138 0.000 1.117 94 Y CA -0.459 57.593 58.100 -0.079 0.000 1.263 94 Y CB 0.825 39.321 38.460 0.061 0.000 1.230 94 Y HN -0.128 nan 8.280 nan 0.000 0.528 95 V N -4.001 115.824 119.914 -0.150 0.000 2.715 95 V HA 0.435 4.555 4.120 0.000 0.000 0.310 95 V C -0.250 175.675 176.094 -0.282 0.000 1.054 95 V CA -1.635 60.430 62.300 -0.392 0.000 0.928 95 V CB 1.227 32.513 31.823 -0.894 0.000 1.007 95 V HN 0.356 nan 8.190 nan 0.000 0.437 96 F N 0.325 120.334 119.950 0.099 0.000 3.057 96 F HA -0.175 4.352 4.527 0.000 0.000 0.287 96 F C 1.519 177.350 175.800 0.050 0.000 0.834 96 F CA 0.862 58.903 58.000 0.068 0.000 1.147 96 F CB -2.072 36.954 39.000 0.043 0.000 1.245 96 F HN 0.711 nan 8.300 nan 0.000 0.509 97 R N 0.494 121.071 120.500 0.127 0.000 2.170 97 R HA -0.156 4.184 4.340 0.000 0.000 0.242 97 R C 2.039 178.375 176.300 0.059 0.000 1.145 97 R CA 1.534 57.668 56.100 0.057 0.000 0.984 97 R CB -0.654 29.644 30.300 -0.004 0.000 0.869 97 R HN 0.612 nan 8.270 nan 0.000 0.455 98 S N 0.086 115.835 115.700 0.083 0.000 2.603 98 S HA 0.197 4.667 4.470 0.000 0.000 0.220 98 S C 0.862 175.488 174.600 0.044 0.000 0.967 98 S CA 0.001 58.234 58.200 0.056 0.000 0.920 98 S CB 0.064 63.297 63.200 0.054 0.000 0.773 98 S HN 0.272 nan 8.310 nan 0.000 0.529 99 A N 1.788 124.642 122.820 0.056 0.000 2.546 99 A HA 0.330 4.650 4.320 0.000 0.000 0.243 99 A C 1.316 178.889 177.584 -0.018 0.000 1.063 99 A CA -0.266 51.773 52.037 0.004 0.000 0.757 99 A CB 0.001 18.992 19.000 -0.016 0.000 0.991 99 A HN 0.543 nan 8.150 nan 0.000 0.503 100 R N 0.594 121.074 120.500 -0.032 0.000 2.080 100 R HA -0.143 4.197 4.340 0.000 0.000 0.236 100 R C 0.933 177.199 176.300 -0.058 0.000 1.137 100 R CA 2.184 58.263 56.100 -0.037 0.000 0.943 100 R CB -0.116 30.166 30.300 -0.031 0.000 0.846 100 R HN 0.903 nan 8.270 nan 0.000 0.431 101 R N -0.059 120.384 120.500 -0.094 0.000 2.807 101 R HA 0.407 4.748 4.340 0.000 0.000 0.276 101 R C -1.336 174.858 176.300 -0.176 0.000 0.979 101 R CA -0.996 55.031 56.100 -0.122 0.000 0.928 101 R CB 1.530 31.752 30.300 -0.131 0.000 1.191 101 R HN -0.190 nan 8.270 nan 0.000 0.471 102 K N 2.801 123.100 120.400 -0.169 0.000 2.376 102 K HA 0.423 4.743 4.320 0.000 0.000 0.257 102 K C -1.272 175.187 176.600 -0.235 0.000 0.939 102 K CA -0.630 55.556 56.287 -0.169 0.000 0.809 102 K CB 1.438 33.923 32.500 -0.025 0.000 1.121 102 K HN 0.639 nan 8.250 nan 0.000 0.425 103 I N 3.057 123.388 120.570 -0.397 0.000 2.412 103 I HA 0.200 4.370 4.170 0.000 0.000 0.296 103 I C -0.292 175.712 176.117 -0.188 0.000 0.987 103 I CA -0.749 60.330 61.300 -0.368 0.000 1.180 103 I CB 2.268 39.889 38.000 -0.631 0.000 1.340 103 I HN 0.612 nan 8.210 nan 0.000 0.455 104 T N 7.065 121.555 114.554 -0.107 0.000 2.744 104 T HA 0.461 4.811 4.350 0.000 0.000 0.291 104 T C 0.194 174.863 174.700 -0.052 0.000 0.957 104 T CA -0.530 61.560 62.100 -0.017 0.000 1.002 104 T CB 0.456 69.322 68.868 -0.005 0.000 0.919 104 T HN 0.250 nan 8.240 nan 0.000 0.468 105 L N 5.419 126.618 121.223 -0.041 0.000 2.492 105 L HA 0.180 4.520 4.340 0.000 0.000 0.280 105 L C -1.101 175.603 176.870 -0.275 0.000 1.240 105 L CA -1.235 53.498 54.840 -0.177 0.000 0.831 105 L CB 0.086 41.987 42.059 -0.263 0.000 1.100 105 L HN 0.450 nan 8.230 nan 0.000 0.505 106 P HA 0.109 nan 4.420 nan 0.000 0.249 106 P C -1.386 175.819 177.300 -0.157 0.000 1.583 106 P CA 0.198 63.171 63.100 -0.211 0.000 0.988 106 P CB -0.057 31.620 31.700 -0.039 0.000 1.530 107 Y N -2.878 117.537 120.300 0.192 0.000 2.625 107 Y HA 0.588 5.139 4.550 0.000 0.000 0.338 107 Y C 0.437 176.468 175.900 0.219 0.000 1.123 107 Y CA -1.949 56.256 58.100 0.176 0.000 1.046 107 Y CB -0.041 38.516 38.460 0.161 0.000 1.299 107 Y HN -0.170 nan 8.280 nan 0.000 0.464 108 S N -0.382 115.534 115.700 0.360 0.000 2.640 108 S HA 0.498 4.968 4.470 0.000 0.000 0.262 108 S C 0.975 175.655 174.600 0.133 0.000 1.232 108 S CA -0.079 58.279 58.200 0.263 0.000 0.988 108 S CB 0.650 63.950 63.200 0.167 0.000 1.034 108 S HN 1.387 nan 8.310 nan 0.000 0.569 109 G N 0.011 108.708 108.800 -0.172 0.000 3.189 109 G HA2 0.164 4.124 3.960 0.000 0.000 0.225 109 G HA3 0.164 4.124 3.960 0.000 0.000 0.225 109 G C 0.138 174.890 174.900 -0.247 0.000 1.159 109 G CA -0.409 44.279 45.100 -0.687 0.000 0.763 109 G HN 0.880 nan 8.290 nan 0.000 0.549 110 N N -1.240 117.446 118.700 -0.023 0.000 2.515 110 N HA 0.171 4.911 4.740 0.000 0.000 0.279 110 N C 0.653 176.171 175.510 0.014 0.000 1.164 110 N CA -0.801 52.241 53.050 -0.013 0.000 0.982 110 N CB 0.815 39.347 38.487 0.074 0.000 1.170 110 N HN -0.052 nan 8.380 nan 0.000 0.474 111 Y N -0.081 120.235 120.300 0.026 0.000 2.193 111 Y HA -0.209 4.341 4.550 0.000 0.000 0.285 111 Y C 1.601 177.499 175.900 -0.003 0.000 1.166 111 Y CA 1.388 59.489 58.100 0.001 0.000 1.181 111 Y CB -0.399 38.072 38.460 0.017 0.000 0.976 111 Y HN 0.635 nan 8.280 nan 0.000 0.520 112 D N -0.722 119.784 120.400 0.177 0.000 2.097 112 D HA -0.108 4.532 4.640 0.000 0.000 0.197 112 D C 2.264 178.608 176.300 0.072 0.000 0.984 112 D CA 0.862 54.926 54.000 0.107 0.000 0.826 112 D CB 0.024 40.879 40.800 0.091 0.000 0.973 112 D HN 0.136 nan 8.370 nan 0.000 0.460 113 R N 0.535 121.080 120.500 0.075 0.000 2.105 113 R HA -0.060 4.280 4.340 0.000 0.000 0.239 113 R C 2.561 178.851 176.300 -0.017 0.000 1.135 113 R CA 0.358 56.499 56.100 0.067 0.000 0.967 113 R CB -1.121 29.254 30.300 0.125 0.000 0.861 113 R HN 0.316 nan 8.270 nan 0.000 0.442 114 L N 0.833 122.027 121.223 -0.048 0.000 2.093 114 L HA -0.175 4.165 4.340 0.000 0.000 0.208 114 L C 2.604 179.390 176.870 -0.140 0.000 1.085 114 L CA 1.287 56.014 54.840 -0.189 0.000 0.755 114 L CB -0.354 41.658 42.059 -0.078 0.000 0.904 114 L HN 0.221 nan 8.230 nan 0.000 0.435 115 Q N -0.060 119.717 119.800 -0.038 0.000 2.050 115 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 115 Q C 2.309 178.289 176.000 -0.034 0.000 0.980 115 Q CA 1.588 57.371 55.803 -0.032 0.000 0.840 115 Q CB -0.191 28.541 28.738 -0.010 0.000 0.898 115 Q HN 0.494 nan 8.270 nan 0.000 0.424 116 I N 0.899 121.460 120.570 -0.015 0.000 2.087 116 I HA -0.361 3.809 4.170 0.000 0.000 0.240 116 I C 2.465 178.576 176.117 -0.009 0.000 1.054 116 I CA 1.344 62.646 61.300 0.002 0.000 1.311 116 I CB -0.518 37.500 38.000 0.031 0.000 1.024 116 I HN 0.212 nan 8.210 nan 0.000 0.402 117 A N 0.344 123.135 122.820 -0.048 0.000 1.972 117 A HA -0.116 4.204 4.320 0.000 0.000 0.219 117 A C 2.401 179.946 177.584 -0.065 0.000 1.169 117 A CA 1.850 53.855 52.037 -0.053 0.000 0.635 117 A CB -0.697 18.159 19.000 -0.240 0.000 0.810 117 A HN 0.498 nan 8.150 nan 0.000 0.446 118 A N -2.125 120.637 122.820 -0.097 0.000 2.123 118 A HA 0.391 4.711 4.320 0.000 0.000 0.214 118 A C 1.978 179.541 177.584 -0.035 0.000 1.152 118 A CA 1.305 53.302 52.037 -0.067 0.000 0.728 118 A CB -0.792 18.162 19.000 -0.077 0.000 0.814 118 A HN 1.867 nan 8.150 nan 0.000 0.464 119 G N -1.436 107.349 108.800 -0.026 0.000 2.159 119 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 119 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 119 G C 0.141 175.030 174.900 -0.018 0.000 0.977 119 G CA 0.785 45.876 45.100 -0.014 0.000 0.652 119 G HN 0.621 nan 8.290 nan 0.000 0.531 120 K N 0.586 120.970 120.400 -0.027 0.000 2.501 120 K HA 0.514 4.834 4.320 0.000 0.000 0.252 120 K C -2.703 173.874 176.600 -0.038 0.000 0.934 120 K CA -2.000 54.269 56.287 -0.031 0.000 0.797 120 K CB 3.131 35.610 32.500 -0.035 0.000 1.270 120 K HN -0.011 nan 8.250 nan 0.000 0.431 121 P HA 0.075 nan 4.420 nan 0.000 0.278 121 P C -0.250 177.006 177.300 -0.073 0.000 1.238 121 P CA -0.308 62.761 63.100 -0.052 0.000 0.794 121 P CB 0.894 32.568 31.700 -0.044 0.000 0.955 122 R N 1.764 122.197 120.500 -0.112 0.000 2.285 122 R HA -0.118 4.222 4.340 0.000 0.000 0.213 122 R C 0.619 176.854 176.300 -0.109 0.000 1.068 122 R CA 1.171 57.194 56.100 -0.128 0.000 1.004 122 R CB -0.587 29.594 30.300 -0.199 0.000 0.873 122 R HN 0.254 nan 8.270 nan 0.000 0.467 123 E N 1.485 121.628 120.200 -0.094 0.000 2.273 123 E HA -0.132 4.218 4.350 0.000 0.000 0.198 123 E C 0.875 177.443 176.600 -0.054 0.000 1.002 123 E CA 1.391 57.750 56.400 -0.069 0.000 0.828 123 E CB 0.056 29.723 29.700 -0.055 0.000 0.747 123 E HN 0.464 nan 8.360 nan 0.000 0.491 124 K N -0.320 120.049 120.400 -0.052 0.000 2.373 124 K HA 0.271 4.591 4.320 0.000 0.000 0.202 124 K C -0.243 176.332 176.600 -0.042 0.000 1.025 124 K CA -0.073 56.190 56.287 -0.042 0.000 1.115 124 K CB 0.854 33.333 32.500 -0.035 0.000 0.858 124 K HN 0.064 nan 8.250 nan 0.000 0.525 125 I N 2.856 123.395 120.570 -0.050 0.000 2.354 125 I HA 0.228 4.398 4.170 0.000 0.000 0.286 125 I C -2.506 173.583 176.117 -0.047 0.000 1.007 125 I CA -2.636 58.635 61.300 -0.047 0.000 1.167 125 I CB 1.383 39.352 38.000 -0.052 0.000 1.320 125 I HN -0.262 nan 8.210 nan 0.000 0.458 126 P HA 0.149 nan 4.420 nan 0.000 0.266 126 P C -0.641 176.632 177.300 -0.046 0.000 1.195 126 P CA 0.187 63.261 63.100 -0.043 0.000 0.768 126 P CB 0.480 32.157 31.700 -0.038 0.000 0.838 127 I N -0.820 119.719 120.570 -0.053 0.000 3.108 127 I HA 0.976 5.146 4.170 0.000 0.000 0.312 127 I C 0.112 176.183 176.117 -0.078 0.000 1.095 127 I CA -0.938 60.327 61.300 -0.057 0.000 1.000 127 I CB 2.319 40.288 38.000 -0.052 0.000 1.229 127 I HN 0.576 nan 8.210 nan 0.000 0.454 128 G N 1.768 110.510 108.800 -0.097 0.000 2.369 128 G HA2 0.087 4.047 3.960 0.000 0.000 0.293 128 G HA3 0.087 4.047 3.960 0.000 0.000 0.293 128 G C -0.213 174.602 174.900 -0.141 0.000 1.301 128 G CA -0.528 44.484 45.100 -0.147 0.000 0.913 128 G HN 0.701 nan 8.290 nan 0.000 0.540 129 L N 0.186 121.301 121.223 -0.181 0.000 2.046 129 L HA -0.022 4.318 4.340 0.000 0.000 0.208 129 L C -0.232 176.619 176.870 -0.031 0.000 1.077 129 L CA 2.009 56.790 54.840 -0.097 0.000 0.747 129 L CB -1.158 40.837 42.059 -0.106 0.000 0.896 129 L HN 0.350 nan 8.230 nan 0.000 0.432 130 P HA -0.127 nan 4.420 nan 0.000 0.217 130 P C 1.546 178.832 177.300 -0.023 0.000 1.150 130 P CA 1.622 64.708 63.100 -0.022 0.000 0.832 130 P CB 0.034 31.720 31.700 -0.024 0.000 0.787 131 A N -0.599 122.201 122.820 -0.034 0.000 1.933 131 A HA -0.189 4.131 4.320 0.000 0.000 0.218 131 A C 2.115 179.686 177.584 -0.021 0.000 1.175 131 A CA 1.438 53.456 52.037 -0.032 0.000 0.628 131 A CB -1.667 17.310 19.000 -0.039 0.000 0.814 131 A HN 0.154 nan 8.150 nan 0.000 0.444 132 L N 0.354 121.571 121.223 -0.010 0.000 2.046 132 L HA -0.157 4.184 4.340 0.000 0.000 0.208 132 L C 1.960 178.841 176.870 0.018 0.000 1.077 132 L CA 2.773 57.623 54.840 0.017 0.000 0.747 132 L CB -0.647 41.452 42.059 0.066 0.000 0.896 132 L HN 0.539 nan 8.230 nan 0.000 0.432 133 D N -1.674 118.742 120.400 0.027 0.000 2.104 133 D HA -0.217 4.423 4.640 0.000 0.000 0.194 133 D C 1.874 178.176 176.300 0.003 0.000 0.994 133 D CA 1.875 55.892 54.000 0.028 0.000 0.830 133 D CB -0.013 40.821 40.800 0.057 0.000 0.959 133 D HN 0.407 nan 8.370 nan 0.000 0.452 134 T N -0.145 114.403 114.554 -0.010 0.000 2.665 134 T HA -0.238 4.112 4.350 0.000 0.000 0.268 134 T C 1.980 176.655 174.700 -0.041 0.000 1.035 134 T CA 1.810 63.897 62.100 -0.022 0.000 1.151 134 T CB -0.717 68.135 68.868 -0.027 0.000 0.862 134 T HN 0.329 nan 8.240 nan 0.000 0.438 135 A N 1.198 123.988 122.820 -0.050 0.000 1.858 135 A HA -0.029 4.291 4.320 0.000 0.000 0.216 135 A C 2.318 179.826 177.584 -0.127 0.000 1.190 135 A CA 1.405 53.391 52.037 -0.085 0.000 0.617 135 A CB -0.903 18.052 19.000 -0.075 0.000 0.827 135 A HN 0.513 nan 8.150 nan 0.000 0.443 136 I N 0.061 120.566 120.570 -0.108 0.000 2.113 136 I HA -0.343 3.828 4.170 0.000 0.000 0.242 136 I C 2.775 178.810 176.117 -0.136 0.000 1.064 136 I CA 1.819 63.036 61.300 -0.138 0.000 1.320 136 I CB -0.515 37.430 38.000 -0.092 0.000 1.028 136 I HN 0.257 nan 8.210 nan 0.000 0.406 137 S N 0.038 115.691 115.700 -0.078 0.000 2.359 137 S HA -0.208 4.262 4.470 0.000 0.000 0.224 137 S C 2.058 176.622 174.600 -0.060 0.000 1.035 137 S CA 2.083 60.253 58.200 -0.051 0.000 1.018 137 S CB -0.520 62.676 63.200 -0.006 0.000 0.876 137 S HN 0.490 nan 8.310 nan 0.000 0.448 138 T N 2.777 117.289 114.554 -0.069 0.000 2.665 138 T HA -0.056 4.295 4.350 0.000 0.000 0.268 138 T C 1.636 176.263 174.700 -0.121 0.000 1.035 138 T CA 1.199 63.256 62.100 -0.071 0.000 1.151 138 T CB -0.443 68.382 68.868 -0.072 0.000 0.862 138 T HN 0.287 nan 8.240 nan 0.000 0.438 139 L N 0.373 121.470 121.223 -0.210 0.000 2.478 139 L HA 0.150 4.490 4.340 0.000 0.000 0.223 139 L C 2.152 178.862 176.870 -0.267 0.000 1.140 139 L CA 0.292 54.945 54.840 -0.312 0.000 0.842 139 L CB -0.539 41.156 42.059 -0.607 0.000 0.953 139 L HN 0.236 nan 8.230 nan 0.000 0.452 140 L N -0.858 120.207 121.223 -0.263 0.000 2.261 140 L HA -0.115 4.226 4.340 0.000 0.000 0.216 140 L C 0.415 176.896 176.870 -0.649 0.000 1.114 140 L CA 0.878 55.472 54.840 -0.409 0.000 0.777 140 L CB -0.389 41.400 42.059 -0.450 0.000 0.910 140 L HN 0.355 nan 8.230 nan 0.000 0.440 141 H N -2.557 116.518 119.070 0.008 0.000 2.856 141 H HA 0.170 4.726 4.556 0.000 0.000 0.355 141 H C -1.329 174.047 175.328 0.080 0.000 1.079 141 H CA -1.084 55.007 56.048 0.072 0.000 1.240 141 H CB 1.229 31.023 29.762 0.053 0.000 1.701 141 H HN -0.172 nan 8.280 nan 0.000 0.527 142 Y N 3.090 123.486 120.300 0.162 0.000 2.569 142 Y HA 0.167 4.717 4.550 0.000 0.000 0.332 142 Y C -0.298 175.663 175.900 0.102 0.000 1.120 142 Y CA 0.151 58.325 58.100 0.122 0.000 1.416 142 Y CB 0.362 38.989 38.460 0.278 0.000 1.210 142 Y HN 0.566 nan 8.280 nan 0.000 0.528 143 D N 3.921 124.031 120.400 -0.484 0.000 2.470 143 D HA 0.070 4.710 4.640 0.000 0.000 0.233 143 D C 0.380 176.424 176.300 -0.426 0.000 1.372 143 D CA 0.241 53.952 54.000 -0.482 0.000 0.994 143 D CB 1.045 41.740 40.800 -0.174 0.000 1.377 143 D HN 0.563 nan 8.370 nan 0.000 0.586 144 S N 2.065 117.440 115.700 -0.541 0.000 2.368 144 S HA -0.160 4.310 4.470 0.000 0.000 0.225 144 S C 1.619 176.304 174.600 0.141 0.000 1.030 144 S CA 1.763 59.913 58.200 -0.084 0.000 0.999 144 S CB -0.316 62.916 63.200 0.054 0.000 0.844 144 S HN 0.424 nan 8.310 nan 0.000 0.459 145 T N 2.365 116.944 114.554 0.042 0.000 2.708 145 T HA 0.101 4.451 4.350 0.000 0.000 0.266 145 T C 2.176 176.882 174.700 0.010 0.000 1.037 145 T CA 1.540 63.667 62.100 0.045 0.000 1.146 145 T CB -0.799 68.078 68.868 0.016 0.000 0.865 145 T HN 0.651 nan 8.240 nan 0.000 0.435 146 A N 1.102 123.910 122.820 -0.020 0.000 1.930 146 A HA 0.348 4.668 4.320 0.000 0.000 0.215 146 A C 2.614 180.184 177.584 -0.023 0.000 1.176 146 A CA 1.497 53.517 52.037 -0.029 0.000 0.632 146 A CB -0.960 18.015 19.000 -0.041 0.000 0.819 146 A HN 0.476 nan 8.150 nan 0.000 0.445 147 A N 0.258 123.078 122.820 -0.000 0.000 1.908 147 A HA 0.072 4.393 4.320 0.000 0.000 0.218 147 A C 2.491 180.111 177.584 0.061 0.000 1.181 147 A CA 2.214 54.273 52.037 0.037 0.000 0.627 147 A CB -1.054 18.021 19.000 0.125 0.000 0.818 147 A HN 1.084 nan 8.150 nan 0.000 0.445 148 A N -0.578 122.272 122.820 0.050 0.000 1.908 148 A HA 0.046 4.367 4.320 0.000 0.000 0.218 148 A C 2.417 179.952 177.584 -0.082 0.000 1.181 148 A CA 2.129 54.081 52.037 -0.140 0.000 0.627 148 A CB -1.388 17.382 19.000 -0.383 0.000 0.818 148 A HN 0.772 nan 8.150 nan 0.000 0.445 149 G N -0.865 107.902 108.800 -0.056 0.000 2.402 149 G HA2 0.069 4.029 3.960 0.000 0.000 0.216 149 G HA3 0.069 4.029 3.960 0.000 0.000 0.216 149 G C 1.742 176.619 174.900 -0.037 0.000 1.162 149 G CA 1.339 46.412 45.100 -0.045 0.000 0.777 149 G HN 0.793 nan 8.290 nan 0.000 0.539 150 A N 0.726 123.519 122.820 -0.045 0.000 1.877 150 A HA 0.088 4.408 4.320 0.000 0.000 0.216 150 A C 2.434 179.983 177.584 -0.059 0.000 1.186 150 A CA 1.266 53.265 52.037 -0.063 0.000 0.620 150 A CB -0.467 18.475 19.000 -0.096 0.000 0.822 150 A HN 0.340 nan 8.150 nan 0.000 0.443 151 L N -0.555 120.643 121.223 -0.041 0.000 2.042 151 L HA -0.226 4.114 4.340 0.000 0.000 0.210 151 L C 2.596 179.493 176.870 0.045 0.000 1.076 151 L CA 1.170 56.013 54.840 0.005 0.000 0.749 151 L CB -0.670 41.454 42.059 0.109 0.000 0.893 151 L HN 0.389 nan 8.230 nan 0.000 0.432 152 L N -0.876 120.376 121.223 0.047 0.000 1.990 152 L HA -0.274 4.066 4.340 0.000 0.000 0.213 152 L C 2.572 179.474 176.870 0.054 0.000 1.072 152 L CA 1.353 56.241 54.840 0.080 0.000 0.755 152 L CB -0.725 41.349 42.059 0.025 0.000 0.889 152 L HN 0.072 nan 8.230 nan 0.000 0.432 153 V N -0.154 119.766 119.914 0.010 0.000 2.332 153 V HA -0.307 3.813 4.120 0.000 0.000 0.248 153 V C 2.355 178.461 176.094 0.021 0.000 1.055 153 V CA 1.954 64.255 62.300 0.002 0.000 1.038 153 V CB -0.507 31.304 31.823 -0.019 0.000 0.651 153 V HN 0.370 nan 8.190 nan 0.000 0.450 154 L N -0.149 121.080 121.223 0.010 0.000 2.056 154 L HA -0.094 4.246 4.340 0.000 0.000 0.207 154 L C 2.148 179.048 176.870 0.051 0.000 1.078 154 L CA 1.823 56.673 54.840 0.016 0.000 0.749 154 L CB -0.491 41.544 42.059 -0.041 0.000 0.901 154 L HN 0.213 nan 8.230 nan 0.000 0.433 155 I N -0.662 119.941 120.570 0.055 0.000 2.226 155 I HA -0.307 3.863 4.170 0.000 0.000 0.245 155 I C 2.467 178.636 176.117 0.086 0.000 1.100 155 I CA 1.473 62.804 61.300 0.052 0.000 1.374 155 I CB -0.268 37.763 38.000 0.051 0.000 1.057 155 I HN 0.405 nan 8.210 nan 0.000 0.413 156 Q N -0.268 119.601 119.800 0.114 0.000 2.187 156 Q HA -0.127 4.214 4.340 0.000 0.000 0.199 156 Q C 2.259 178.309 176.000 0.085 0.000 0.957 156 Q CA 1.895 57.760 55.803 0.104 0.000 0.857 156 Q CB -0.139 28.638 28.738 0.066 0.000 0.929 156 Q HN 0.638 nan 8.270 nan 0.000 0.453 157 T N -1.477 113.131 114.554 0.090 0.000 2.770 157 T HA -0.120 4.231 4.350 0.000 0.000 0.263 157 T C 2.143 176.965 174.700 0.203 0.000 1.039 157 T CA 1.626 63.809 62.100 0.138 0.000 1.142 157 T CB -0.554 68.372 68.868 0.097 0.000 0.868 157 T HN 0.376 nan 8.240 nan 0.000 0.435 158 T N 0.050 114.694 114.554 0.151 0.000 2.980 158 T HA 0.516 4.866 4.350 0.000 0.000 0.239 158 T C 2.413 177.081 174.700 -0.053 0.000 1.011 158 T CA 0.514 62.683 62.100 0.115 0.000 1.171 158 T CB -0.799 68.191 68.868 0.203 0.000 0.873 158 T HN 0.420 nan 8.240 nan 0.000 0.431 159 A N 1.862 124.656 122.820 -0.042 0.000 1.874 159 A HA 0.037 4.357 4.320 0.000 0.000 0.214 159 A C 2.412 179.897 177.584 -0.165 0.000 1.189 159 A CA 1.032 52.992 52.037 -0.128 0.000 0.615 159 A CB -0.478 18.444 19.000 -0.131 0.000 0.830 159 A HN 0.437 nan 8.150 nan 0.000 0.443 160 E N 0.195 120.364 120.200 -0.052 0.000 2.106 160 E HA -0.083 4.267 4.350 0.000 0.000 0.192 160 E C 2.274 178.914 176.600 0.068 0.000 0.984 160 E CA 1.122 57.540 56.400 0.030 0.000 0.806 160 E CB -0.498 29.286 29.700 0.140 0.000 0.750 160 E HN 0.560 nan 8.360 nan 0.000 0.458 161 A N 1.659 124.496 122.820 0.028 0.000 1.898 161 A HA -0.029 4.291 4.320 0.000 0.000 0.216 161 A C 2.441 179.959 177.584 -0.110 0.000 1.181 161 A CA 1.804 53.849 52.037 0.013 0.000 0.620 161 A CB -0.514 18.524 19.000 0.063 0.000 0.819 161 A HN 0.258 nan 8.150 nan 0.000 0.442 162 A N -0.000 122.694 122.820 -0.210 0.000 1.933 162 A HA -0.169 4.151 4.320 0.000 0.000 0.218 162 A C 2.220 179.640 177.584 -0.274 0.000 1.175 162 A CA 1.550 53.427 52.037 -0.267 0.000 0.628 162 A CB -0.448 18.376 19.000 -0.293 0.000 0.814 162 A HN 0.567 nan 8.150 nan 0.000 0.444 163 R N -2.123 118.152 120.500 -0.376 0.000 2.092 163 R HA 0.013 4.353 4.340 0.000 0.000 0.231 163 R C -0.626 175.234 176.300 -0.734 0.000 1.119 163 R CA 0.791 56.492 56.100 -0.664 0.000 0.970 163 R CB -0.119 29.477 30.300 -1.173 0.000 0.864 163 R HN 0.479 nan 8.270 nan 0.000 0.440 164 F N -0.386 119.531 119.950 -0.056 0.000 2.536 164 F HA 0.261 4.788 4.527 0.000 0.000 0.322 164 F C 0.909 176.734 175.800 0.041 0.000 1.144 164 F CA -1.139 56.884 58.000 0.038 0.000 0.924 164 F CB 1.853 40.913 39.000 0.099 0.000 1.181 164 F HN -0.326 nan 8.300 nan 0.000 0.438 165 K N 2.301 122.834 120.400 0.222 0.000 2.103 165 K HA -0.247 4.073 4.320 0.000 0.000 0.207 165 K C 1.858 178.558 176.600 0.166 0.000 1.048 165 K CA 1.813 58.182 56.287 0.138 0.000 0.930 165 K CB -0.302 32.265 32.500 0.111 0.000 0.716 165 K HN 0.721 nan 8.250 nan 0.000 0.444 166 Y N 1.056 121.433 120.300 0.128 0.000 2.128 166 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 166 Y C 1.638 177.576 175.900 0.062 0.000 1.154 166 Y CA 1.977 60.123 58.100 0.076 0.000 1.149 166 Y CB -0.091 38.397 38.460 0.046 0.000 0.976 166 Y HN 0.045 nan 8.280 nan 0.000 0.505 167 I N 0.192 120.845 120.570 0.139 0.000 2.252 167 I HA -0.269 3.901 4.170 0.000 0.000 0.245 167 I C 2.531 178.647 176.117 -0.001 0.000 1.102 167 I CA 1.722 63.040 61.300 0.029 0.000 1.385 167 I CB -0.571 37.529 38.000 0.167 0.000 1.064 167 I HN 0.328 nan 8.210 nan 0.000 0.414 168 E N 1.112 121.349 120.200 0.061 0.000 2.086 168 E HA -0.341 4.009 4.350 0.000 0.000 0.200 168 E C 2.143 178.781 176.600 0.064 0.000 1.012 168 E CA 1.883 58.342 56.400 0.098 0.000 0.812 168 E CB -0.039 29.675 29.700 0.023 0.000 0.743 168 E HN 0.549 nan 8.360 nan 0.000 0.453 169 Q N -0.512 119.260 119.800 -0.046 0.000 2.119 169 Q HA -0.158 4.182 4.340 0.000 0.000 0.201 169 Q C 2.394 178.293 176.000 -0.168 0.000 0.972 169 Q CA 1.207 56.955 55.803 -0.091 0.000 0.847 169 Q CB 0.021 28.692 28.738 -0.113 0.000 0.903 169 Q HN 0.280 nan 8.270 nan 0.000 0.433 170 Q N 0.154 119.784 119.800 -0.284 0.000 2.096 170 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 170 Q C 2.119 178.011 176.000 -0.181 0.000 0.982 170 Q CA 1.070 56.707 55.803 -0.277 0.000 0.850 170 Q CB -0.085 28.451 28.738 -0.336 0.000 0.901 170 Q HN 0.407 nan 8.270 nan 0.000 0.422 171 I N 1.002 121.481 120.570 -0.152 0.000 2.202 171 I HA -0.232 3.938 4.170 0.000 0.000 0.242 171 I C 2.337 178.278 176.117 -0.294 0.000 1.091 171 I CA 1.194 62.354 61.300 -0.233 0.000 1.368 171 I CB -1.245 36.587 38.000 -0.279 0.000 1.058 171 I HN 0.284 nan 8.210 nan 0.000 0.410 172 Q N 0.608 120.297 119.800 -0.184 0.000 2.112 172 Q HA -0.247 4.093 4.340 0.000 0.000 0.206 172 Q C 2.011 177.915 176.000 -0.159 0.000 0.987 172 Q CA 1.711 57.430 55.803 -0.140 0.000 0.858 172 Q CB -0.212 28.522 28.738 -0.006 0.000 0.905 172 Q HN 0.578 nan 8.270 nan 0.000 0.420 173 E N 0.213 120.334 120.200 -0.131 0.000 2.268 173 E HA -0.122 4.228 4.350 0.000 0.000 0.195 173 E C 0.819 177.344 176.600 -0.124 0.000 0.995 173 E CA 0.502 56.839 56.400 -0.105 0.000 0.836 173 E CB 0.124 29.768 29.700 -0.094 0.000 0.763 173 E HN 0.201 nan 8.360 nan 0.000 0.491 174 R N -0.136 120.261 120.500 -0.171 0.000 2.694 174 R HA 0.266 4.606 4.340 0.000 0.000 0.334 174 R C 1.242 177.397 176.300 -0.242 0.000 1.143 174 R CA -0.029 55.973 56.100 -0.164 0.000 1.073 174 R CB 0.635 30.849 30.300 -0.144 0.000 1.366 174 R HN 0.015 nan 8.270 nan 0.000 0.577 175 A N 0.081 122.680 122.820 -0.369 0.000 2.019 175 A HA -0.142 4.178 4.320 0.000 0.000 0.219 175 A C 0.778 177.978 177.584 -0.640 0.000 1.164 175 A CA 1.272 52.930 52.037 -0.632 0.000 0.644 175 A CB -0.095 18.314 19.000 -0.984 0.000 0.805 175 A HN 0.426 nan 8.150 nan 0.000 0.449 176 Y N -2.409 117.870 120.300 -0.035 0.000 2.610 176 Y HA 0.392 4.942 4.550 0.000 0.000 0.254 176 Y C 0.574 176.451 175.900 -0.039 0.000 1.110 176 Y CA -0.429 57.652 58.100 -0.032 0.000 1.238 176 Y CB 0.578 39.025 38.460 -0.023 0.000 1.322 176 Y HN 0.213 nan 8.280 nan 0.000 0.547 177 R N 1.280 121.807 120.500 0.046 0.000 2.512 177 R HA 0.252 4.592 4.340 0.000 0.000 0.291 177 R C -1.614 174.669 176.300 -0.029 0.000 1.097 177 R CA -0.481 55.628 56.100 0.015 0.000 0.940 177 R CB 0.922 31.235 30.300 0.023 0.000 1.198 177 R HN -0.053 nan 8.270 nan 0.000 0.429 178 D N 2.544 122.924 120.400 -0.034 0.000 2.368 178 D HA 0.085 4.725 4.640 0.000 0.000 0.240 178 D C -0.350 175.925 176.300 -0.043 0.000 1.169 178 D CA 0.572 54.543 54.000 -0.048 0.000 0.906 178 D CB 1.244 42.018 40.800 -0.043 0.000 1.187 178 D HN 0.509 nan 8.370 nan 0.000 0.435 179 E N 0.070 120.240 120.200 -0.050 0.000 2.352 179 E HA 0.291 4.641 4.350 0.000 0.000 0.280 179 E C -0.745 175.828 176.600 -0.045 0.000 0.930 179 E CA -0.849 55.525 56.400 -0.043 0.000 0.765 179 E CB 1.900 31.575 29.700 -0.042 0.000 1.219 179 E HN 0.220 nan 8.360 nan 0.000 0.434 180 V N 1.039 120.929 119.914 -0.039 0.000 3.032 180 V HA 0.275 4.396 4.120 0.000 0.000 0.307 180 V C -2.277 173.792 176.094 -0.042 0.000 1.097 180 V CA -1.056 61.219 62.300 -0.042 0.000 1.191 180 V CB -0.277 31.523 31.823 -0.038 0.000 0.964 180 V HN 0.570 nan 8.190 nan 0.000 0.494 181 P HA 0.184 nan 4.420 nan 0.000 0.271 181 P C 0.073 177.363 177.300 -0.016 0.000 1.216 181 P CA 0.050 63.128 63.100 -0.037 0.000 0.776 181 P CB 0.497 32.169 31.700 -0.048 0.000 0.881 182 S N 1.195 116.904 115.700 0.014 0.000 2.569 182 S HA 0.011 4.481 4.470 0.000 0.000 0.274 182 S C 1.338 175.953 174.600 0.024 0.000 1.353 182 S CA 0.022 58.246 58.200 0.041 0.000 1.023 182 S CB -0.296 62.975 63.200 0.118 0.000 0.876 182 S HN 0.432 nan 8.310 nan 0.000 0.540 183 S N 1.815 117.518 115.700 0.005 0.000 2.399 183 S HA -0.093 4.377 4.470 0.000 0.000 0.231 183 S C 2.068 176.646 174.600 -0.037 0.000 1.022 183 S CA 0.788 58.976 58.200 -0.020 0.000 0.983 183 S CB -1.036 62.149 63.200 -0.025 0.000 0.803 183 S HN 0.979 nan 8.310 nan 0.000 0.480 184 A N 1.929 124.728 122.820 -0.035 0.000 1.930 184 A HA -0.059 4.261 4.320 0.000 0.000 0.217 184 A C 2.366 179.890 177.584 -0.099 0.000 1.175 184 A CA 1.863 53.822 52.037 -0.130 0.000 0.627 184 A CB -1.466 17.375 19.000 -0.266 0.000 0.815 184 A HN 0.459 nan 8.150 nan 0.000 0.443 185 T N 0.765 115.383 114.554 0.105 0.000 2.635 185 T HA -0.166 4.184 4.350 0.000 0.000 0.267 185 T C 1.804 176.480 174.700 -0.039 0.000 1.040 185 T CA 1.666 63.824 62.100 0.096 0.000 1.156 185 T CB -0.342 68.587 68.868 0.103 0.000 0.863 185 T HN 0.306 nan 8.240 nan 0.000 0.430 186 I N 1.123 121.664 120.570 -0.048 0.000 2.127 186 I HA -0.141 4.029 4.170 0.000 0.000 0.241 186 I C 2.763 178.840 176.117 -0.067 0.000 1.075 186 I CA 1.165 62.420 61.300 -0.076 0.000 1.334 186 I CB -1.604 36.348 38.000 -0.080 0.000 1.040 186 I HN 0.225 nan 8.210 nan 0.000 0.405 187 S N 0.794 116.448 115.700 -0.077 0.000 2.368 187 S HA -0.187 4.283 4.470 0.000 0.000 0.226 187 S C 2.143 176.675 174.600 -0.113 0.000 1.044 187 S CA 1.487 59.639 58.200 -0.080 0.000 1.062 187 S CB -0.325 62.815 63.200 -0.099 0.000 0.931 187 S HN 0.357 nan 8.310 nan 0.000 0.440 188 L N 0.798 121.873 121.223 -0.248 0.000 2.083 188 L HA -0.134 4.206 4.340 0.000 0.000 0.209 188 L C 2.590 179.262 176.870 -0.329 0.000 1.083 188 L CA 1.484 56.004 54.840 -0.533 0.000 0.752 188 L CB -0.571 40.897 42.059 -0.984 0.000 0.899 188 L HN 0.432 nan 8.230 nan 0.000 0.433 189 E N -0.051 120.094 120.200 -0.091 0.000 2.047 189 E HA -0.174 4.176 4.350 0.000 0.000 0.191 189 E C 1.729 178.494 176.600 0.276 0.000 0.987 189 E CA 1.053 57.557 56.400 0.173 0.000 0.799 189 E CB -0.045 29.754 29.700 0.165 0.000 0.752 189 E HN 0.462 nan 8.360 nan 0.000 0.449 190 N N 0.060 118.863 118.700 0.171 0.000 2.494 190 N HA -0.014 4.727 4.740 0.000 0.000 0.182 190 N C 0.999 176.619 175.510 0.184 0.000 1.076 190 N CA 0.563 53.723 53.050 0.184 0.000 0.908 190 N CB 0.344 38.893 38.487 0.103 0.000 0.967 190 N HN -0.051 nan 8.380 nan 0.000 0.449 191 S N -0.696 115.119 115.700 0.191 0.000 2.540 191 S HA 0.036 4.506 4.470 0.000 0.000 0.218 191 S C 1.180 175.974 174.600 0.323 0.000 0.977 191 S CA -0.696 57.621 58.200 0.196 0.000 0.918 191 S CB 0.234 63.514 63.200 0.134 0.000 0.806 191 S HN 0.433 nan 8.310 nan 0.000 0.496 192 W N 2.884 124.345 121.300 0.269 0.000 2.302 192 W HA -0.224 4.436 4.660 0.000 0.000 0.320 192 W C 2.500 179.096 176.519 0.129 0.000 1.241 192 W CA 1.647 59.174 57.345 0.303 0.000 1.264 192 W CB -0.892 28.738 29.460 0.285 0.000 1.154 192 W HN 0.264 nan 8.180 nan 0.000 0.483 193 S N -0.280 115.441 115.700 0.035 0.000 2.365 193 S HA -0.171 4.299 4.470 0.000 0.000 0.225 193 S C 2.043 176.544 174.600 -0.166 0.000 1.039 193 S CA 2.106 60.193 58.200 -0.189 0.000 1.033 193 S CB -1.217 61.967 63.200 -0.027 0.000 0.887 193 S HN 0.433 nan 8.310 nan 0.000 0.447 194 G N 1.359 110.129 108.800 -0.050 0.000 2.433 194 G HA2 -0.138 3.823 3.960 0.000 0.000 0.216 194 G HA3 -0.138 3.823 3.960 0.000 0.000 0.216 194 G C 1.399 176.222 174.900 -0.128 0.000 1.186 194 G CA 0.928 45.990 45.100 -0.065 0.000 0.779 194 G HN 0.513 nan 8.290 nan 0.000 0.543 195 L N 0.763 121.953 121.223 -0.055 0.000 2.079 195 L HA -0.098 4.242 4.340 0.000 0.000 0.210 195 L C 3.123 179.873 176.870 -0.200 0.000 1.081 195 L CA 1.208 56.004 54.840 -0.074 0.000 0.752 195 L CB -0.289 41.855 42.059 0.142 0.000 0.896 195 L HN 0.167 nan 8.230 nan 0.000 0.433 196 S N -0.866 114.662 115.700 -0.287 0.000 2.428 196 S HA -0.154 4.316 4.470 0.000 0.000 0.230 196 S C 1.951 176.381 174.600 -0.284 0.000 1.014 196 S CA 1.055 59.038 58.200 -0.362 0.000 0.957 196 S CB 0.008 62.811 63.200 -0.662 0.000 0.784 196 S HN 0.340 nan 8.310 nan 0.000 0.499 197 K N 0.737 120.972 120.400 -0.276 0.000 2.044 197 K HA 0.007 4.327 4.320 0.000 0.000 0.204 197 K C 1.994 178.431 176.600 -0.271 0.000 1.045 197 K CA 0.646 56.794 56.287 -0.231 0.000 0.951 197 K CB -0.098 32.286 32.500 -0.193 0.000 0.738 197 K HN 0.082 nan 8.250 nan 0.000 0.443 198 Q N 0.949 120.498 119.800 -0.418 0.000 2.152 198 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 198 Q C 2.107 177.679 176.000 -0.714 0.000 0.985 198 Q CA 1.421 56.781 55.803 -0.737 0.000 0.863 198 Q CB -0.295 27.641 28.738 -1.338 0.000 0.904 198 Q HN 0.474 nan 8.270 nan 0.000 0.422 199 I N 0.297 120.583 120.570 -0.473 0.000 2.315 199 I HA -0.270 3.900 4.170 0.000 0.000 0.248 199 I C 2.318 178.457 176.117 0.036 0.000 1.117 199 I CA 0.997 62.233 61.300 -0.106 0.000 1.404 199 I CB -0.201 37.798 38.000 -0.001 0.000 1.071 199 I HN 0.235 nan 8.210 nan 0.000 0.419 200 Q N 0.130 119.894 119.800 -0.060 0.000 2.123 200 Q HA -0.151 4.190 4.340 0.000 0.000 0.199 200 Q C 2.182 178.177 176.000 -0.009 0.000 0.966 200 Q CA 1.145 56.933 55.803 -0.026 0.000 0.845 200 Q CB 0.010 28.703 28.738 -0.074 0.000 0.907 200 Q HN 0.319 nan 8.270 nan 0.000 0.439 201 L N 0.193 121.384 121.223 -0.053 0.000 2.141 201 L HA -0.075 4.266 4.340 0.000 0.000 0.209 201 L C 2.167 179.067 176.870 0.050 0.000 1.094 201 L CA 1.478 56.303 54.840 -0.024 0.000 0.763 201 L CB -0.895 41.123 42.059 -0.068 0.000 0.908 201 L HN 0.142 nan 8.230 nan 0.000 0.437 202 A N -1.337 121.544 122.820 0.102 0.000 2.070 202 A HA -0.277 4.043 4.320 0.000 0.000 0.220 202 A C 2.289 180.041 177.584 0.280 0.000 1.159 202 A CA 1.590 53.757 52.037 0.217 0.000 0.656 202 A CB -0.523 18.643 19.000 0.277 0.000 0.800 202 A HN 0.523 nan 8.150 nan 0.000 0.453 203 Q N -0.816 119.136 119.800 0.254 0.000 2.170 203 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 203 Q C 1.566 177.609 176.000 0.072 0.000 0.976 203 Q CA 1.285 57.169 55.803 0.136 0.000 0.858 203 Q CB -0.301 28.427 28.738 -0.017 0.000 0.907 203 Q HN 0.583 nan 8.270 nan 0.000 0.433 204 G N -0.071 108.765 108.800 0.060 0.000 3.448 204 G HA2 0.019 3.979 3.960 0.000 0.000 0.261 204 G HA3 0.019 3.979 3.960 0.000 0.000 0.261 204 G C 0.123 175.057 174.900 0.057 0.000 1.173 204 G CA -0.325 44.801 45.100 0.043 0.000 0.835 204 G HN 0.302 nan 8.290 nan 0.000 0.534 205 N N 0.714 119.467 118.700 0.088 0.000 2.466 205 N HA -0.005 4.735 4.740 0.000 0.000 0.272 205 N C -0.032 175.532 175.510 0.089 0.000 1.455 205 N CA -0.375 52.722 53.050 0.079 0.000 0.875 205 N CB -0.093 38.440 38.487 0.078 0.000 1.372 205 N HN 0.001 nan 8.380 nan 0.000 0.492 206 N N 0.802 119.562 118.700 0.100 0.000 2.740 206 N HA -0.194 4.546 4.740 0.000 0.000 0.248 206 N C 0.842 176.412 175.510 0.100 0.000 1.062 206 N CA 1.390 54.498 53.050 0.097 0.000 0.704 206 N CB -1.484 37.037 38.487 0.056 0.000 0.968 206 N HN 0.741 nan 8.380 nan 0.000 0.547 207 G N -2.544 106.350 108.800 0.157 0.000 2.205 207 G HA2 -0.351 3.609 3.960 0.000 0.000 0.261 207 G HA3 -0.351 3.609 3.960 0.000 0.000 0.261 207 G C 0.124 175.037 174.900 0.022 0.000 0.980 207 G CA 0.420 45.536 45.100 0.027 0.000 0.632 207 G HN 0.457 nan 8.290 nan 0.000 0.533 208 V N 2.209 122.170 119.914 0.077 0.000 2.546 208 V HA 0.579 4.699 4.120 0.000 0.000 0.284 208 V C 0.626 176.868 176.094 0.246 0.000 1.050 208 V CA -0.866 61.481 62.300 0.078 0.000 0.981 208 V CB 1.010 32.859 31.823 0.043 0.000 0.990 208 V HN 0.153 nan 8.190 nan 0.000 0.474 209 F N 4.847 124.781 119.950 -0.025 0.000 2.456 209 F HA 0.386 4.913 4.527 0.000 0.000 0.358 209 F C 1.583 177.377 175.800 -0.009 0.000 1.095 209 F CA -0.801 57.189 58.000 -0.016 0.000 1.216 209 F CB 0.537 39.524 39.000 -0.021 0.000 1.125 209 F HN 0.471 nan 8.300 nan 0.000 0.549 210 R N 1.291 121.878 120.500 0.145 0.000 2.096 210 R HA -0.110 4.231 4.340 0.000 0.000 0.240 210 R C 0.330 176.676 176.300 0.077 0.000 1.139 210 R CA 1.181 57.324 56.100 0.073 0.000 0.952 210 R CB -0.924 29.388 30.300 0.019 0.000 0.854 210 R HN 0.499 nan 8.270 nan 0.000 0.436 211 T N 2.440 117.044 114.554 0.083 0.000 2.841 211 T HA 0.398 4.748 4.350 0.000 0.000 0.285 211 T C -2.672 172.130 174.700 0.171 0.000 0.991 211 T CA -1.607 60.544 62.100 0.085 0.000 0.966 211 T CB 2.754 71.642 68.868 0.033 0.000 0.962 211 T HN -0.104 nan 8.240 nan 0.000 0.438 212 P HA 0.307 nan 4.420 nan 0.000 0.271 212 P C -0.476 176.936 177.300 0.188 0.000 1.216 212 P CA -0.332 62.897 63.100 0.216 0.000 0.776 212 P CB 0.361 32.114 31.700 0.089 0.000 0.881 213 T N 2.218 116.926 114.554 0.256 0.000 2.744 213 T HA 0.272 4.622 4.350 0.000 0.000 0.291 213 T C -0.013 174.744 174.700 0.096 0.000 0.957 213 T CA -0.397 61.801 62.100 0.164 0.000 1.002 213 T CB 0.243 69.238 68.868 0.212 0.000 0.919 213 T HN 0.019 nan 8.240 nan 0.000 0.468 214 V N 6.198 126.146 119.914 0.057 0.000 2.408 214 V HA 0.370 4.490 4.120 0.000 0.000 0.267 214 V C 0.250 176.351 176.094 0.011 0.000 1.047 214 V CA -0.440 61.875 62.300 0.025 0.000 0.937 214 V CB 0.011 31.844 31.823 0.016 0.000 0.999 214 V HN 0.708 nan 8.190 nan 0.000 0.472 215 L N 4.640 125.857 121.223 -0.010 0.000 2.299 215 L HA 0.730 5.070 4.340 0.000 0.000 0.268 215 L C -0.479 176.359 176.870 -0.054 0.000 1.012 215 L CA -1.087 53.730 54.840 -0.040 0.000 0.816 215 L CB 1.986 44.006 42.059 -0.064 0.000 1.355 215 L HN 0.285 nan 8.230 nan 0.000 0.457 216 V N 0.001 119.867 119.914 -0.080 0.000 2.513 216 V HA 0.284 4.404 4.120 0.000 0.000 0.299 216 V C -0.798 175.222 176.094 -0.124 0.000 1.035 216 V CA -0.748 61.503 62.300 -0.082 0.000 0.889 216 V CB 1.709 33.490 31.823 -0.070 0.000 0.988 216 V HN 0.819 nan 8.190 nan 0.000 0.440 217 D N 2.546 122.883 120.400 -0.106 0.000 2.432 217 D HA 0.268 4.908 4.640 0.000 0.000 0.258 217 D C 1.165 177.394 176.300 -0.120 0.000 1.146 217 D CA -0.440 53.479 54.000 -0.136 0.000 1.015 217 D CB 0.954 41.697 40.800 -0.095 0.000 1.107 217 D HN 0.263 nan 8.370 nan 0.000 0.529 218 S N -0.201 115.426 115.700 -0.122 0.000 2.378 218 S HA -0.220 4.250 4.470 0.000 0.000 0.229 218 S C 1.627 176.231 174.600 0.006 0.000 1.052 218 S CA 1.380 59.570 58.200 -0.018 0.000 1.084 218 S CB -0.325 62.894 63.200 0.031 0.000 0.950 218 S HN 0.438 nan 8.310 nan 0.000 0.440 219 K N 0.634 121.027 120.400 -0.011 0.000 2.074 219 K HA -0.028 4.292 4.320 0.000 0.000 0.209 219 K C 1.494 178.090 176.600 -0.007 0.000 1.048 219 K CA 1.216 57.500 56.287 -0.006 0.000 0.926 219 K CB -0.963 31.529 32.500 -0.013 0.000 0.713 219 K HN 0.607 nan 8.250 nan 0.000 0.444 220 G N 1.357 110.146 108.800 -0.019 0.000 2.245 220 G HA2 -0.150 3.810 3.960 0.000 0.000 0.116 220 G HA3 -0.150 3.810 3.960 0.000 0.000 0.116 220 G C -0.735 174.152 174.900 -0.023 0.000 1.054 220 G CA -0.130 44.959 45.100 -0.018 0.000 0.728 220 G HN 0.450 nan 8.290 nan 0.000 0.483 221 N N -1.500 117.181 118.700 -0.031 0.000 2.927 221 N HA 0.618 5.358 4.740 0.000 0.000 0.248 221 N C -0.582 174.907 175.510 -0.036 0.000 1.443 221 N CA -1.172 51.861 53.050 -0.029 0.000 0.870 221 N CB 0.822 39.296 38.487 -0.023 0.000 1.444 221 N HN 0.314 nan 8.380 nan 0.000 0.519 222 R N 0.117 120.599 120.500 -0.030 0.000 2.438 222 R HA 0.612 4.952 4.340 0.000 0.000 0.287 222 R C -0.687 175.594 176.300 -0.031 0.000 1.077 222 R CA -0.468 55.615 56.100 -0.029 0.000 1.034 222 R CB 0.215 30.503 30.300 -0.021 0.000 0.993 222 R HN 0.644 nan 8.270 nan 0.000 0.459 223 V N 0.717 120.611 119.914 -0.034 0.000 3.087 223 V HA 0.442 4.562 4.120 0.000 0.000 0.306 223 V C -1.324 174.753 176.094 -0.029 0.000 1.187 223 V CA -0.997 61.282 62.300 -0.036 0.000 0.999 223 V CB 2.271 34.066 31.823 -0.047 0.000 1.049 223 V HN 0.809 nan 8.190 nan 0.000 0.431 224 Q N 3.287 123.068 119.800 -0.032 0.000 2.307 224 Q HA 0.587 4.927 4.340 0.000 0.000 0.262 224 Q C -1.298 174.669 176.000 -0.055 0.000 0.961 224 Q CA -0.844 54.943 55.803 -0.025 0.000 0.882 224 Q CB 2.300 31.024 28.738 -0.024 0.000 1.264 224 Q HN 0.711 nan 8.270 nan 0.000 0.446 225 I N 2.852 123.396 120.570 -0.042 0.000 2.328 225 I HA 0.124 4.294 4.170 0.000 0.000 0.287 225 I C 1.236 177.156 176.117 -0.330 0.000 1.012 225 I CA -0.112 61.106 61.300 -0.136 0.000 1.195 225 I CB 0.725 38.722 38.000 -0.006 0.000 1.350 225 I HN 0.699 nan 8.210 nan 0.000 0.464 226 T N 1.867 116.106 114.554 -0.526 0.000 2.975 226 T HA 0.229 4.579 4.350 0.000 0.000 0.257 226 T C 0.333 174.523 174.700 -0.849 0.000 1.003 226 T CA -0.079 61.702 62.100 -0.532 0.000 0.932 226 T CB 0.055 68.784 68.868 -0.232 0.000 1.087 226 T HN 0.631 nan 8.240 nan 0.000 0.512 227 N N -0.482 117.584 118.700 -1.058 0.000 3.116 227 N HA 0.308 5.048 4.740 0.000 0.000 0.244 227 N C 0.500 175.674 175.510 -0.559 0.000 1.485 227 N CA -0.399 52.216 53.050 -0.725 0.000 0.884 227 N CB 1.232 39.527 38.487 -0.320 0.000 1.415 227 N HN 0.072 nan 8.380 nan 0.000 0.524 228 V N -3.014 116.709 119.914 -0.319 0.000 3.510 228 V HA 0.011 4.132 4.120 0.000 0.000 0.270 228 V C 1.597 177.560 176.094 -0.219 0.000 1.201 228 V CA 1.743 63.868 62.300 -0.291 0.000 1.166 228 V CB -1.526 29.895 31.823 -0.670 0.000 0.825 228 V HN 0.932 nan 8.190 nan 0.000 0.484 229 T N -2.098 112.340 114.554 -0.193 0.000 3.085 229 T HA 0.007 4.357 4.350 0.000 0.000 0.263 229 T C 1.179 175.817 174.700 -0.103 0.000 1.127 229 T CA 0.888 62.915 62.100 -0.122 0.000 1.103 229 T CB -0.461 68.349 68.868 -0.097 0.000 0.921 229 T HN 0.640 nan 8.240 nan 0.000 0.510 230 S N 1.029 116.649 115.700 -0.134 0.000 2.558 230 S HA 0.044 4.514 4.470 0.000 0.000 0.288 230 S C 1.413 175.989 174.600 -0.039 0.000 1.318 230 S CA -0.326 57.816 58.200 -0.097 0.000 1.056 230 S CB -0.080 63.042 63.200 -0.129 0.000 0.853 230 S HN 0.540 nan 8.310 nan 0.000 0.505 231 N N 2.816 121.502 118.700 -0.024 0.000 2.137 231 N HA -0.150 4.590 4.740 0.000 0.000 0.190 231 N C 1.719 177.251 175.510 0.036 0.000 1.017 231 N CA 1.463 54.517 53.050 0.006 0.000 0.859 231 N CB -0.358 38.130 38.487 0.003 0.000 1.002 231 N HN 0.465 nan 8.380 nan 0.000 0.428 232 V N 1.359 121.294 119.914 0.034 0.000 2.282 232 V HA -0.211 3.909 4.120 0.000 0.000 0.249 232 V C 2.418 178.594 176.094 0.137 0.000 1.057 232 V CA 1.530 63.886 62.300 0.093 0.000 1.032 232 V CB -0.518 31.357 31.823 0.087 0.000 0.645 232 V HN 0.131 nan 8.190 nan 0.000 0.447 233 V N 0.561 120.534 119.914 0.098 0.000 2.407 233 V HA -0.171 3.949 4.120 0.000 0.000 0.245 233 V C 2.683 178.818 176.094 0.069 0.000 1.041 233 V CA 2.279 64.636 62.300 0.096 0.000 1.040 233 V CB -0.953 30.908 31.823 0.062 0.000 0.671 233 V HN 0.803 nan 8.190 nan 0.000 0.455 234 T N -1.866 112.713 114.554 0.042 0.000 3.014 234 T HA -0.036 4.314 4.350 0.000 0.000 0.263 234 T C 1.560 176.290 174.700 0.051 0.000 1.078 234 T CA 1.332 63.455 62.100 0.038 0.000 1.135 234 T CB 0.017 68.896 68.868 0.017 0.000 0.895 234 T HN 0.571 nan 8.240 nan 0.000 0.480 235 S N -0.382 115.355 115.700 0.062 0.000 2.653 235 S HA 0.246 4.716 4.470 0.000 0.000 0.259 235 S C 1.613 176.271 174.600 0.098 0.000 1.076 235 S CA -0.238 58.003 58.200 0.068 0.000 1.051 235 S CB -0.295 62.941 63.200 0.060 0.000 0.994 235 S HN 0.326 nan 8.310 nan 0.000 0.552 236 N N 2.199 120.980 118.700 0.134 0.000 2.245 236 N HA 0.216 4.956 4.740 0.000 0.000 0.185 236 N C 0.495 176.155 175.510 0.251 0.000 1.036 236 N CA 0.257 53.435 53.050 0.213 0.000 0.857 236 N CB -0.351 38.279 38.487 0.239 0.000 1.015 236 N HN 0.504 nan 8.380 nan 0.000 0.436 237 I N 1.718 122.429 120.570 0.235 0.000 2.648 237 I HA -0.076 4.094 4.170 0.000 0.000 0.284 237 I C 0.587 176.697 176.117 -0.011 0.000 1.153 237 I CA 0.219 61.555 61.300 0.059 0.000 1.426 237 I CB 0.613 38.684 38.000 0.118 0.000 1.381 237 I HN 0.289 nan 8.210 nan 0.000 0.571 238 Q N 7.093 126.831 119.800 -0.104 0.000 2.214 238 Q HA 0.394 4.734 4.340 0.000 0.000 0.229 238 Q C -0.918 175.039 176.000 -0.071 0.000 0.835 238 Q CA 0.223 55.979 55.803 -0.077 0.000 0.953 238 Q CB 1.267 29.945 28.738 -0.100 0.000 1.131 238 Q HN 0.563 nan 8.270 nan 0.000 0.501 239 L N 0.862 122.076 121.223 -0.016 0.000 2.505 239 L HA 0.489 4.829 4.340 0.000 0.000 0.259 239 L C -1.156 175.845 176.870 0.220 0.000 0.952 239 L CA -0.524 54.363 54.840 0.078 0.000 0.840 239 L CB 2.272 44.387 42.059 0.092 0.000 1.358 239 L HN -0.139 nan 8.230 nan 0.000 0.409 240 L N 3.299 124.572 121.223 0.083 0.000 2.333 240 L HA 0.458 4.799 4.340 0.000 0.000 0.280 240 L C -0.525 176.240 176.870 -0.175 0.000 1.004 240 L CA -0.840 53.948 54.840 -0.088 0.000 0.820 240 L CB 2.051 44.050 42.059 -0.099 0.000 1.247 240 L HN 0.382 nan 8.230 nan 0.000 0.416 241 L N 4.394 125.243 121.223 -0.623 0.000 2.433 241 L HA 0.138 4.478 4.340 0.000 0.000 0.275 241 L C 0.596 177.265 176.870 -0.335 0.000 1.128 241 L CA 0.548 55.025 54.840 -0.605 0.000 0.875 241 L CB 0.097 41.481 42.059 -1.125 0.000 1.171 241 L HN 0.566 nan 8.230 nan 0.000 0.463 242 N N 2.529 121.122 118.700 -0.179 0.000 2.412 242 N HA -0.098 4.642 4.740 0.000 0.000 0.254 242 N C 0.960 176.388 175.510 -0.137 0.000 1.232 242 N CA 0.809 53.783 53.050 -0.127 0.000 0.880 242 N CB 1.114 39.556 38.487 -0.075 0.000 1.076 242 N HN 0.845 nan 8.380 nan 0.000 0.458 243 T N 1.338 115.819 114.554 -0.122 0.000 2.929 243 T HA -0.086 4.264 4.350 0.000 0.000 0.271 243 T C 1.422 176.069 174.700 -0.088 0.000 1.085 243 T CA 0.959 62.991 62.100 -0.114 0.000 1.125 243 T CB 0.034 68.845 68.868 -0.095 0.000 0.874 243 T HN 0.515 nan 8.240 nan 0.000 0.494 244 K N 1.340 121.695 120.400 -0.075 0.000 2.360 244 K HA 0.011 4.331 4.320 0.000 0.000 0.201 244 K C 0.986 177.551 176.600 -0.060 0.000 1.046 244 K CA 0.786 57.038 56.287 -0.059 0.000 0.945 244 K CB -0.105 32.365 32.500 -0.051 0.000 0.750 244 K HN 0.411 nan 8.250 nan 0.000 0.464 245 N N 0.424 119.080 118.700 -0.073 0.000 2.238 245 N HA 0.177 4.917 4.740 0.000 0.000 0.222 245 N C 0.188 175.653 175.510 -0.075 0.000 1.133 245 N CA 0.233 53.242 53.050 -0.068 0.000 0.854 245 N CB 0.677 39.126 38.487 -0.062 0.000 1.041 245 N HN 0.130 nan 8.380 nan 0.000 0.510 246 I N 0.000 120.521 120.570 -0.082 0.000 2.984 246 I HA 0.000 4.170 4.170 0.000 0.000 0.288 246 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 246 I CB 0.000 37.931 38.000 -0.114 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494