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 3lio_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFELPSLPYA IDALEPHISK ETLEFHHGKH HNTYVVKLNG LIPGTKFENK DATA SEQUENCE SLEEIVCSSD GGVFNNAAQI WNHTFYWNSL SPNGGGAPTG AVADAINAKW DATA SEQUENCE GSFDAFKEAL NDKAVNNFGS SWTWLVKLAD GSLDIVNTSN AATPLTDDGV DATA SEQUENCE TPILTVDLWE HAYYIDYRNV RPDYLKGFWS LVNWEFANAN FA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.384 177.584 -0.334 0.000 1.274 1 A CA 0.000 51.900 52.037 -0.228 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 2 F N 0.885 120.853 119.950 0.029 0.000 2.403 2 F HA 0.620 5.151 4.527 0.006 0.000 0.326 2 F C 0.925 176.730 175.800 0.009 0.000 1.081 2 F CA 0.050 58.067 58.000 0.029 0.000 1.041 2 F CB 1.435 40.461 39.000 0.044 0.000 1.234 2 F HN 0.516 nan 8.300 nan 0.000 0.503 3 E N 1.227 121.559 120.200 0.220 0.000 2.277 3 E HA 0.319 4.672 4.350 0.004 0.000 0.266 3 E C -1.477 175.145 176.600 0.036 0.000 0.901 3 E CA -1.264 55.189 56.400 0.088 0.000 0.782 3 E CB 2.974 32.704 29.700 0.050 0.000 1.228 3 E HN 0.365 nan 8.360 nan 0.000 0.424 4 L N 3.550 124.743 121.223 -0.050 0.000 2.433 4 L HA 0.241 4.584 4.340 0.004 0.000 0.275 4 L C -2.399 174.417 176.870 -0.090 0.000 1.128 4 L CA -0.945 53.790 54.840 -0.175 0.000 0.875 4 L CB -0.009 41.890 42.059 -0.266 0.000 1.171 4 L HN 0.243 nan 8.230 nan 0.000 0.463 5 P HA 0.189 nan 4.420 nan 0.000 0.269 5 P C -0.623 176.708 177.300 0.050 0.000 1.215 5 P CA -0.223 62.891 63.100 0.023 0.000 0.780 5 P CB 0.595 32.340 31.700 0.075 0.000 0.898 6 S N 0.659 116.346 115.700 -0.022 0.000 2.584 6 S HA 0.161 4.633 4.470 0.004 0.000 0.270 6 S C 0.426 174.846 174.600 -0.300 0.000 1.346 6 S CA -0.488 57.649 58.200 -0.104 0.000 1.018 6 S CB -0.001 63.128 63.200 -0.119 0.000 0.899 6 S HN 0.271 nan 8.310 nan 0.000 0.542 7 L N 2.539 123.398 121.223 -0.607 0.000 2.439 7 L HA 0.189 4.532 4.340 0.004 0.000 0.269 7 L C -1.476 174.998 176.870 -0.660 0.000 1.179 7 L CA -1.504 52.808 54.840 -0.880 0.000 0.828 7 L CB 0.424 41.861 42.059 -1.038 0.000 1.106 7 L HN 0.507 nan 8.230 nan 0.000 0.467 8 P HA 0.011 nan 4.420 nan 0.000 0.242 8 P C -1.473 175.610 177.300 -0.362 0.000 1.197 8 P CA 0.708 63.480 63.100 -0.546 0.000 0.765 8 P CB 0.058 31.466 31.700 -0.486 0.000 0.936 9 Y N -4.013 116.186 120.300 -0.168 0.000 2.689 9 Y HA 0.715 5.267 4.550 0.004 0.000 0.333 9 Y C -0.218 175.591 175.900 -0.152 0.000 1.208 9 Y CA -2.811 55.209 58.100 -0.134 0.000 1.055 9 Y CB 0.095 38.488 38.460 -0.112 0.000 1.304 9 Y HN -0.254 nan 8.280 nan 0.000 0.455 10 A N 0.999 123.881 122.820 0.104 0.000 2.406 10 A HA 0.296 4.619 4.320 0.004 0.000 0.243 10 A C 1.055 178.665 177.584 0.042 0.000 1.082 10 A CA -0.013 52.037 52.037 0.022 0.000 0.786 10 A CB -0.018 18.989 19.000 0.012 0.000 1.029 10 A HN 0.930 nan 8.150 nan 0.000 0.495 11 I N -0.028 120.533 120.570 -0.016 0.000 2.530 11 I HA -0.168 4.005 4.170 0.004 0.000 0.257 11 I C 1.134 177.260 176.117 0.015 0.000 1.179 11 I CA 2.099 63.389 61.300 -0.016 0.000 1.440 11 I CB -0.185 37.792 38.000 -0.038 0.000 1.087 11 I HN 0.725 nan 8.210 nan 0.000 0.440 12 D N -0.808 119.598 120.400 0.009 0.000 2.402 12 D HA 0.203 4.846 4.640 0.004 0.000 0.216 12 D C 1.620 177.914 176.300 -0.010 0.000 1.128 12 D CA 0.602 54.605 54.000 0.004 0.000 0.833 12 D CB -0.380 40.418 40.800 -0.003 0.000 0.971 12 D HN 0.230 nan 8.370 nan 0.000 0.503 13 A N 0.420 123.231 122.820 -0.015 0.000 2.066 13 A HA 0.101 4.423 4.320 0.004 0.000 0.218 13 A C 1.900 179.406 177.584 -0.130 0.000 1.157 13 A CA 0.447 52.444 52.037 -0.068 0.000 0.670 13 A CB -0.429 18.529 19.000 -0.070 0.000 0.804 13 A HN 0.326 nan 8.150 nan 0.000 0.453 14 L N -0.022 121.134 121.223 -0.112 0.000 2.607 14 L HA 0.116 4.458 4.340 0.004 0.000 0.228 14 L C 0.064 176.947 176.870 0.022 0.000 1.123 14 L CA -0.270 54.525 54.840 -0.076 0.000 0.890 14 L CB -0.278 41.750 42.059 -0.051 0.000 1.103 14 L HN 0.273 nan 8.230 nan 0.000 0.468 15 E N 2.308 122.499 120.200 -0.016 0.000 2.415 15 E HA 0.031 4.383 4.350 0.004 0.000 0.262 15 E C -1.537 174.971 176.600 -0.154 0.000 1.038 15 E CA -1.002 55.364 56.400 -0.057 0.000 0.921 15 E CB 0.733 30.406 29.700 -0.046 0.000 0.950 15 E HN 0.037 nan 8.360 nan 0.000 0.438 16 P HA 0.089 nan 4.420 nan 0.000 0.258 16 P C 0.416 177.558 177.300 -0.264 0.000 1.416 16 P CA 0.329 63.267 63.100 -0.270 0.000 0.927 16 P CB 0.278 31.824 31.700 -0.257 0.000 1.444 17 H N 0.036 119.170 119.070 0.107 0.000 2.415 17 H HA 0.253 4.812 4.556 0.004 0.000 0.297 17 H C 0.956 176.468 175.328 0.306 0.000 1.048 17 H CA 0.731 56.903 56.048 0.206 0.000 1.365 17 H CB 0.639 30.473 29.762 0.119 0.000 1.421 17 H HN 0.201 nan 8.280 nan 0.000 0.533 18 I N 1.603 122.360 120.570 0.312 0.000 2.499 18 I HA 0.089 4.262 4.170 0.004 0.000 0.288 18 I C 0.133 176.361 176.117 0.184 0.000 1.048 18 I CA -0.703 60.791 61.300 0.322 0.000 1.062 18 I CB 2.183 40.420 38.000 0.395 0.000 1.238 18 I HN 0.041 nan 8.210 nan 0.000 0.426 19 S N 5.006 120.794 115.700 0.147 0.000 2.614 19 S HA 0.186 4.658 4.470 0.004 0.000 0.265 19 S C 1.088 175.758 174.600 0.117 0.000 1.303 19 S CA -0.414 57.842 58.200 0.094 0.000 1.000 19 S CB 1.554 64.785 63.200 0.052 0.000 0.935 19 S HN 0.821 nan 8.310 nan 0.000 0.551 20 K N 0.685 121.132 120.400 0.077 0.000 2.057 20 K HA -0.201 4.122 4.320 0.004 0.000 0.207 20 K C 2.057 178.722 176.600 0.108 0.000 1.049 20 K CA 1.800 58.130 56.287 0.071 0.000 0.931 20 K CB -0.353 32.170 32.500 0.037 0.000 0.714 20 K HN 0.844 nan 8.250 nan 0.000 0.440 21 E N -0.320 119.961 120.200 0.134 0.000 2.077 21 E HA -0.157 4.195 4.350 0.004 0.000 0.193 21 E C 1.555 178.360 176.600 0.341 0.000 0.989 21 E CA 1.667 58.200 56.400 0.222 0.000 0.800 21 E CB 0.031 29.857 29.700 0.210 0.000 0.746 21 E HN 0.327 nan 8.360 nan 0.000 0.452 22 T N 1.296 116.015 114.554 0.276 0.000 2.746 22 T HA -0.108 4.245 4.350 0.004 0.000 0.267 22 T C 1.827 176.777 174.700 0.418 0.000 1.039 22 T CA 1.034 63.344 62.100 0.351 0.000 1.142 22 T CB -0.113 68.948 68.868 0.321 0.000 0.866 22 T HN 0.164 nan 8.240 nan 0.000 0.444 23 L N 0.565 121.968 121.223 0.299 0.000 2.093 23 L HA -0.068 4.274 4.340 0.004 0.000 0.208 23 L C 2.670 179.633 176.870 0.155 0.000 1.085 23 L CA 1.347 56.307 54.840 0.200 0.000 0.755 23 L CB -0.582 41.501 42.059 0.040 0.000 0.904 23 L HN 0.341 nan 8.230 nan 0.000 0.435 24 E N -0.157 120.108 120.200 0.108 0.000 2.077 24 E HA -0.211 4.142 4.350 0.004 0.000 0.193 24 E C 2.096 178.651 176.600 -0.075 0.000 0.989 24 E CA 1.440 57.821 56.400 -0.032 0.000 0.800 24 E CB -0.093 29.528 29.700 -0.132 0.000 0.746 24 E HN 0.370 nan 8.360 nan 0.000 0.452 25 F N -0.435 119.610 119.950 0.158 0.000 2.187 25 F HA -0.050 4.480 4.527 0.004 0.000 0.295 25 F C 2.352 178.353 175.800 0.336 0.000 1.091 25 F CA 1.230 59.333 58.000 0.173 0.000 1.308 25 F CB -0.332 38.771 39.000 0.172 0.000 1.030 25 F HN 0.117 nan 8.300 nan 0.000 0.487 26 H N -1.978 117.382 119.070 0.483 0.000 2.326 26 H HA -0.212 4.346 4.556 0.003 0.000 0.301 26 H C 2.252 177.915 175.328 0.559 0.000 1.081 26 H CA 1.827 58.192 56.048 0.529 0.000 1.334 26 H CB 0.070 30.246 29.762 0.689 0.000 1.385 26 H HN 0.297 nan 8.280 nan 0.000 0.504 27 H N -0.850 118.446 119.070 0.376 0.000 2.370 27 H HA 0.088 4.647 4.556 0.004 0.000 0.304 27 H C 2.346 177.719 175.328 0.074 0.000 1.055 27 H CA 1.385 57.521 56.048 0.147 0.000 1.373 27 H CB -0.372 29.114 29.762 -0.459 0.000 1.423 27 H HN 0.347 nan 8.280 nan 0.000 0.533 28 G N -0.212 108.576 108.800 -0.019 0.000 2.448 28 G HA2 -0.119 3.844 3.960 0.004 0.000 0.218 28 G HA3 -0.119 3.844 3.960 0.004 0.000 0.218 28 G C 1.338 176.136 174.900 -0.171 0.000 1.135 28 G CA 0.636 45.641 45.100 -0.158 0.000 0.784 28 G HN 0.387 nan 8.290 nan 0.000 0.543 29 K N -1.257 119.081 120.400 -0.104 0.000 2.309 29 K HA 0.209 4.531 4.320 0.004 0.000 0.210 29 K C 2.151 178.611 176.600 -0.232 0.000 1.114 29 K CA -0.091 56.090 56.287 -0.176 0.000 0.912 29 K CB -0.100 32.293 32.500 -0.178 0.000 1.198 29 K HN 0.125 nan 8.250 nan 0.000 0.471 30 H N 0.282 119.279 119.070 -0.121 0.000 2.326 30 H HA -0.120 4.439 4.556 0.004 0.000 0.301 30 H C 2.087 177.216 175.328 -0.332 0.000 1.081 30 H CA 1.712 57.562 56.048 -0.331 0.000 1.334 30 H CB -0.101 29.412 29.762 -0.416 0.000 1.385 30 H HN 0.362 nan 8.280 nan 0.000 0.504 31 H N 0.503 119.531 119.070 -0.069 0.000 2.357 31 H HA -0.132 4.428 4.556 0.006 0.000 0.301 31 H C 2.363 177.647 175.328 -0.073 0.000 1.082 31 H CA 0.871 56.899 56.048 -0.034 0.000 1.342 31 H CB 0.331 30.173 29.762 0.133 0.000 1.389 31 H HN 0.173 nan 8.280 nan 0.000 0.511 32 N N -0.237 118.407 118.700 -0.094 0.000 2.104 32 N HA -0.133 4.610 4.740 0.004 0.000 0.190 32 N C 1.768 177.202 175.510 -0.127 0.000 1.024 32 N CA 2.024 54.974 53.050 -0.165 0.000 0.853 32 N CB -0.340 38.026 38.487 -0.201 0.000 1.008 32 N HN 0.212 nan 8.380 nan 0.000 0.424 33 T N -0.514 113.912 114.554 -0.213 0.000 2.788 33 T HA -0.107 4.246 4.350 0.004 0.000 0.268 33 T C 1.196 175.785 174.700 -0.186 0.000 1.044 33 T CA 1.152 63.103 62.100 -0.247 0.000 1.139 33 T CB -0.402 68.230 68.868 -0.393 0.000 0.867 33 T HN 0.284 nan 8.240 nan 0.000 0.454 34 Y N 0.878 121.165 120.300 -0.023 0.000 2.242 34 Y HA -0.043 4.510 4.550 0.005 0.000 0.291 34 Y C 2.516 178.417 175.900 0.002 0.000 1.137 34 Y CA -0.109 57.988 58.100 -0.005 0.000 1.181 34 Y CB -1.019 37.445 38.460 0.008 0.000 0.989 34 Y HN 0.023 nan 8.280 nan 0.000 0.527 35 V N -0.108 119.894 119.914 0.146 0.000 2.295 35 V HA -0.272 3.851 4.120 0.004 0.000 0.246 35 V C 2.489 178.632 176.094 0.081 0.000 1.049 35 V CA 1.798 64.154 62.300 0.095 0.000 1.024 35 V CB -1.180 30.666 31.823 0.037 0.000 0.648 35 V HN 0.419 nan 8.190 nan 0.000 0.447 36 V N -1.104 118.830 119.914 0.032 0.000 2.295 36 V HA -0.263 3.860 4.120 0.004 0.000 0.246 36 V C 2.283 178.403 176.094 0.044 0.000 1.049 36 V CA 2.131 64.446 62.300 0.024 0.000 1.024 36 V CB -0.974 30.841 31.823 -0.014 0.000 0.648 36 V HN 0.475 nan 8.190 nan 0.000 0.447 37 K N 0.044 120.470 120.400 0.043 0.000 2.057 37 K HA -0.092 4.231 4.320 0.004 0.000 0.207 37 K C 2.186 178.836 176.600 0.083 0.000 1.049 37 K CA 1.764 58.087 56.287 0.061 0.000 0.931 37 K CB -0.481 32.062 32.500 0.072 0.000 0.714 37 K HN 0.474 nan 8.250 nan 0.000 0.440 38 L N 1.992 123.273 121.223 0.097 0.000 2.046 38 L HA -0.125 4.217 4.340 0.004 0.000 0.208 38 L C 1.265 178.222 176.870 0.144 0.000 1.077 38 L CA 1.743 56.640 54.840 0.095 0.000 0.747 38 L CB -0.510 41.578 42.059 0.048 0.000 0.896 38 L HN 0.107 nan 8.230 nan 0.000 0.432 39 N N -0.043 118.753 118.700 0.159 0.000 2.609 39 N HA -0.044 4.699 4.740 0.004 0.000 0.190 39 N C 1.524 177.093 175.510 0.100 0.000 1.157 39 N CA 0.973 54.114 53.050 0.153 0.000 0.918 39 N CB -0.150 38.413 38.487 0.126 0.000 0.978 39 N HN 0.583 nan 8.380 nan 0.000 0.448 40 G N -0.785 108.068 108.800 0.089 0.000 2.673 40 G HA2 0.013 3.975 3.960 0.004 0.000 0.208 40 G HA3 0.013 3.975 3.960 0.004 0.000 0.208 40 G C 1.280 176.230 174.900 0.083 0.000 1.128 40 G CA -0.060 45.083 45.100 0.071 0.000 0.805 40 G HN 0.116 nan 8.290 nan 0.000 0.526 41 L N 1.706 122.986 121.223 0.096 0.000 2.313 41 L HA 0.201 4.544 4.340 0.004 0.000 0.214 41 L C 2.700 179.656 176.870 0.143 0.000 1.119 41 L CA 0.666 55.571 54.840 0.107 0.000 0.809 41 L CB -0.426 41.691 42.059 0.095 0.000 0.933 41 L HN 0.445 nan 8.230 nan 0.000 0.449 42 I N -2.812 117.854 120.570 0.159 0.000 2.286 42 I HA 0.046 4.218 4.170 0.004 0.000 0.245 42 I C -1.141 175.086 176.117 0.184 0.000 1.104 42 I CA -0.210 61.219 61.300 0.215 0.000 1.397 42 I CB -2.116 36.029 38.000 0.243 0.000 1.072 42 I HN 0.085 nan 8.210 nan 0.000 0.417 43 P HA 0.053 nan 4.420 nan 0.000 0.265 43 P C 0.809 178.156 177.300 0.078 0.000 1.187 43 P CA 1.718 64.868 63.100 0.084 0.000 0.766 43 P CB 0.382 32.119 31.700 0.062 0.000 0.820 44 G N 0.796 109.628 108.800 0.054 0.000 2.153 44 G HA2 -0.186 3.776 3.960 0.004 0.000 0.252 44 G HA3 -0.186 3.776 3.960 0.004 0.000 0.252 44 G C 0.209 175.132 174.900 0.038 0.000 0.994 44 G CA 0.479 45.603 45.100 0.040 0.000 0.698 44 G HN 0.894 nan 8.290 nan 0.000 0.521 45 T N -3.979 110.601 114.554 0.042 0.000 2.865 45 T HA 0.671 5.023 4.350 0.004 0.000 0.294 45 T C 0.372 174.997 174.700 -0.125 0.000 1.119 45 T CA -0.163 61.930 62.100 -0.013 0.000 1.007 45 T CB 1.866 70.801 68.868 0.111 0.000 1.225 45 T HN 0.180 nan 8.240 nan 0.000 0.515 46 K N -0.162 120.032 120.400 -0.344 0.000 2.706 46 K HA 0.295 4.617 4.320 0.004 0.000 0.217 46 K C -0.174 176.132 176.600 -0.490 0.000 1.019 46 K CA 0.300 56.362 56.287 -0.376 0.000 1.181 46 K CB -0.978 31.289 32.500 -0.388 0.000 0.940 46 K HN 0.585 nan 8.250 nan 0.000 0.491 47 F N -1.103 118.883 119.950 0.060 0.000 2.637 47 F HA 0.207 4.737 4.527 0.004 0.000 0.284 47 F C 1.740 177.597 175.800 0.093 0.000 1.105 47 F CA -0.245 57.805 58.000 0.083 0.000 1.356 47 F CB -0.222 38.839 39.000 0.102 0.000 1.096 47 F HN 0.221 nan 8.300 nan 0.000 0.616 48 E N 0.583 120.914 120.200 0.218 0.000 2.284 48 E HA -0.233 4.119 4.350 0.004 0.000 0.200 48 E C 0.868 177.517 176.600 0.082 0.000 1.008 48 E CA 1.409 57.894 56.400 0.141 0.000 0.829 48 E CB -0.092 29.656 29.700 0.081 0.000 0.744 48 E HN 0.214 nan 8.360 nan 0.000 0.491 49 N N 0.157 118.908 118.700 0.085 0.000 2.203 49 N HA 0.033 4.775 4.740 0.004 0.000 0.207 49 N C -0.727 174.837 175.510 0.090 0.000 1.130 49 N CA 0.157 53.240 53.050 0.054 0.000 0.861 49 N CB 0.612 39.119 38.487 0.033 0.000 1.005 49 N HN -0.030 nan 8.380 nan 0.000 0.507 50 K N 0.995 121.495 120.400 0.168 0.000 2.098 50 K HA 0.282 4.605 4.320 0.004 0.000 0.261 50 K C 0.711 177.472 176.600 0.268 0.000 0.987 50 K CA -0.312 56.099 56.287 0.207 0.000 0.916 50 K CB 1.268 33.937 32.500 0.282 0.000 1.039 50 K HN 0.063 nan 8.250 nan 0.000 0.455 51 S N 0.832 116.672 115.700 0.234 0.000 2.608 51 S HA 0.033 4.505 4.470 0.004 0.000 0.261 51 S C 1.335 176.137 174.600 0.337 0.000 1.314 51 S CA -0.633 57.745 58.200 0.297 0.000 0.992 51 S CB 0.452 63.772 63.200 0.200 0.000 0.935 51 S HN 0.535 nan 8.310 nan 0.000 0.564 52 L N 1.017 122.441 121.223 0.335 0.000 2.042 52 L HA -0.104 4.239 4.340 0.004 0.000 0.210 52 L C 2.395 179.260 176.870 -0.007 0.000 1.076 52 L CA 1.952 56.786 54.840 -0.010 0.000 0.749 52 L CB -1.235 40.784 42.059 -0.066 0.000 0.893 52 L HN 0.885 nan 8.230 nan 0.000 0.432 53 E N -0.779 119.452 120.200 0.053 0.000 2.150 53 E HA -0.216 4.137 4.350 0.004 0.000 0.193 53 E C 2.005 178.575 176.600 -0.049 0.000 0.985 53 E CA 1.189 57.547 56.400 -0.071 0.000 0.814 53 E CB -0.098 29.573 29.700 -0.047 0.000 0.752 53 E HN 0.639 nan 8.360 nan 0.000 0.466 54 E N 0.716 120.942 120.200 0.043 0.000 2.110 54 E HA -0.151 4.202 4.350 0.004 0.000 0.193 54 E C 2.056 178.715 176.600 0.099 0.000 0.988 54 E CA 0.745 57.190 56.400 0.074 0.000 0.804 54 E CB 0.012 29.785 29.700 0.122 0.000 0.745 54 E HN 0.257 nan 8.360 nan 0.000 0.458 55 I N 0.341 120.960 120.570 0.081 0.000 2.163 55 I HA -0.243 3.930 4.170 0.004 0.000 0.240 55 I C 2.260 178.322 176.117 -0.092 0.000 1.081 55 I CA 0.694 61.988 61.300 -0.010 0.000 1.353 55 I CB -0.222 37.707 38.000 -0.118 0.000 1.054 55 I HN -0.004 nan 8.210 nan 0.000 0.407 56 V N 0.275 120.109 119.914 -0.135 0.000 2.324 56 V HA -0.352 3.770 4.120 0.004 0.000 0.250 56 V C 2.233 178.349 176.094 0.038 0.000 1.060 56 V CA 1.807 64.023 62.300 -0.141 0.000 1.042 56 V CB -0.813 30.813 31.823 -0.327 0.000 0.650 56 V HN 0.584 nan 8.190 nan 0.000 0.450 57 C N 0.393 119.679 119.300 -0.023 0.000 2.576 57 C HA 0.127 4.589 4.460 0.004 0.000 0.267 57 C C 2.159 177.175 174.990 0.043 0.000 1.364 57 C CA 0.764 59.777 59.018 -0.008 0.000 1.723 57 C CB -1.377 26.327 27.740 -0.061 0.000 1.778 57 C HN 0.753 nan 8.230 nan 0.000 0.572 58 S N -1.013 114.755 115.700 0.112 0.000 2.960 58 S HA 0.184 4.657 4.470 0.004 0.000 0.256 58 S C 0.131 174.899 174.600 0.280 0.000 1.017 58 S CA -0.149 58.156 58.200 0.176 0.000 1.144 58 S CB -0.211 63.121 63.200 0.220 0.000 1.109 58 S HN 0.484 nan 8.310 nan 0.000 0.638 59 S N 1.269 117.074 115.700 0.175 0.000 2.689 59 S HA 0.875 5.348 4.470 0.004 0.000 0.306 59 S C -1.077 173.585 174.600 0.103 0.000 1.104 59 S CA -0.407 57.869 58.200 0.127 0.000 0.973 59 S CB 1.806 64.840 63.200 -0.277 0.000 1.121 59 S HN 0.465 nan 8.310 nan 0.000 0.523 60 D N -1.437 119.025 120.400 0.104 0.000 2.798 60 D HA 0.687 5.330 4.640 0.004 0.000 0.308 60 D C 0.834 177.209 176.300 0.125 0.000 1.187 60 D CA 0.016 54.036 54.000 0.033 0.000 1.033 60 D CB 0.096 40.881 40.800 -0.026 0.000 1.445 60 D HN 1.222 nan 8.370 nan 0.000 0.550 61 G N -0.885 107.976 108.800 0.102 0.000 2.594 61 G HA2 -0.148 3.815 3.960 0.004 0.000 0.297 61 G HA3 -0.148 3.815 3.960 0.004 0.000 0.297 61 G C 1.059 176.059 174.900 0.167 0.000 1.273 61 G CA 1.337 46.512 45.100 0.125 0.000 0.974 61 G HN 1.317 nan 8.290 nan 0.000 0.552 62 G N -1.212 107.666 108.800 0.131 0.000 2.408 62 G HA2 0.105 4.067 3.960 0.004 0.000 0.217 62 G HA3 0.105 4.067 3.960 0.004 0.000 0.217 62 G C 1.881 176.833 174.900 0.087 0.000 1.150 62 G CA 2.186 47.359 45.100 0.122 0.000 0.776 62 G HN 1.155 nan 8.290 nan 0.000 0.542 63 V N 0.393 120.338 119.914 0.052 0.000 2.261 63 V HA -0.155 3.967 4.120 0.004 0.000 0.246 63 V C 2.311 178.353 176.094 -0.087 0.000 1.047 63 V CA 1.980 64.244 62.300 -0.059 0.000 1.015 63 V CB -0.644 31.054 31.823 -0.208 0.000 0.642 63 V HN 0.397 nan 8.190 nan 0.000 0.446 64 F N 1.767 121.630 119.950 -0.144 0.000 2.095 64 F HA -0.223 4.308 4.527 0.006 0.000 0.298 64 F C 2.338 178.097 175.800 -0.067 0.000 1.104 64 F CA 2.143 60.067 58.000 -0.126 0.000 1.232 64 F CB -0.448 38.502 39.000 -0.084 0.000 0.987 64 F HN 0.194 nan 8.300 nan 0.000 0.475 65 N N 0.870 119.608 118.700 0.063 0.000 2.104 65 N HA -0.208 4.534 4.740 0.004 0.000 0.190 65 N C 1.542 176.959 175.510 -0.155 0.000 1.024 65 N CA 1.590 54.642 53.050 0.003 0.000 0.853 65 N CB -0.755 37.847 38.487 0.192 0.000 1.008 65 N HN 0.437 nan 8.380 nan 0.000 0.424 66 N N 0.661 119.320 118.700 -0.070 0.000 2.171 66 N HA 0.003 4.746 4.740 0.004 0.000 0.184 66 N C 1.642 177.045 175.510 -0.178 0.000 1.021 66 N CA 0.973 54.005 53.050 -0.031 0.000 0.854 66 N CB -0.144 38.400 38.487 0.095 0.000 0.994 66 N HN 0.201 nan 8.380 nan 0.000 0.426 67 A N 1.344 124.006 122.820 -0.264 0.000 1.873 67 A HA 0.070 4.392 4.320 0.004 0.000 0.215 67 A C 2.394 179.765 177.584 -0.355 0.000 1.186 67 A CA 1.757 53.601 52.037 -0.321 0.000 0.616 67 A CB -0.743 18.041 19.000 -0.360 0.000 0.823 67 A HN 0.301 nan 8.150 nan 0.000 0.442 68 A N -1.189 121.269 122.820 -0.603 0.000 1.902 68 A HA -0.178 4.145 4.320 0.004 0.000 0.217 68 A C 2.116 179.486 177.584 -0.356 0.000 1.181 68 A CA 1.644 53.307 52.037 -0.624 0.000 0.623 68 A CB -0.471 17.806 19.000 -1.206 0.000 0.818 68 A HN 0.482 nan 8.150 nan 0.000 0.443 69 Q N -0.302 119.237 119.800 -0.434 0.000 2.167 69 Q HA -0.089 4.254 4.340 0.004 0.000 0.202 69 Q C 2.111 178.007 176.000 -0.172 0.000 0.970 69 Q CA 1.192 56.721 55.803 -0.457 0.000 0.855 69 Q CB -0.413 27.511 28.738 -1.356 0.000 0.911 69 Q HN 0.797 nan 8.270 nan 0.000 0.438 70 I N -0.943 119.575 120.570 -0.086 0.000 2.142 70 I HA -0.277 3.895 4.170 0.004 0.000 0.240 70 I C 2.215 178.433 176.117 0.167 0.000 1.078 70 I CA 1.366 62.771 61.300 0.176 0.000 1.343 70 I CB -0.427 37.631 38.000 0.098 0.000 1.046 70 I HN 0.260 nan 8.210 nan 0.000 0.405 71 W N 2.427 123.672 121.300 -0.092 0.000 2.355 71 W HA -0.222 4.441 4.660 0.004 0.000 0.309 71 W C 2.458 178.934 176.519 -0.072 0.000 1.206 71 W CA 1.714 59.023 57.345 -0.060 0.000 1.284 71 W CB -0.269 29.097 29.460 -0.157 0.000 1.145 71 W HN 0.084 nan 8.180 nan 0.000 0.502 72 N N -0.706 117.989 118.700 -0.010 0.000 2.120 72 N HA -0.199 4.544 4.740 0.004 0.000 0.188 72 N C 1.319 176.481 175.510 -0.580 0.000 1.024 72 N CA 2.065 54.867 53.050 -0.413 0.000 0.852 72 N CB -1.039 36.785 38.487 -1.105 0.000 1.003 72 N HN 0.330 nan 8.380 nan 0.000 0.424 73 H N -0.158 118.647 119.070 -0.441 0.000 2.357 73 H HA 0.055 4.613 4.556 0.004 0.000 0.301 73 H C 1.950 176.938 175.328 -0.567 0.000 1.082 73 H CA 1.660 57.336 56.048 -0.619 0.000 1.342 73 H CB -0.455 28.655 29.762 -1.086 0.000 1.389 73 H HN 0.139 nan 8.280 nan 0.000 0.511 74 T N 0.506 115.006 114.554 -0.091 0.000 2.720 74 T HA -0.196 4.157 4.350 0.004 0.000 0.268 74 T C 1.717 176.336 174.700 -0.134 0.000 1.037 74 T CA 1.317 63.489 62.100 0.121 0.000 1.144 74 T CB -0.492 68.438 68.868 0.104 0.000 0.864 74 T HN 0.210 nan 8.240 nan 0.000 0.444 75 F N 0.635 120.312 119.950 -0.454 0.000 2.134 75 F HA -0.100 4.431 4.527 0.006 0.000 0.299 75 F C 2.132 177.838 175.800 -0.157 0.000 1.097 75 F CA 0.931 58.729 58.000 -0.336 0.000 1.264 75 F CB -0.427 38.233 39.000 -0.566 0.000 1.001 75 F HN 0.185 nan 8.300 nan 0.000 0.479 76 Y N -0.735 119.376 120.300 -0.315 0.000 2.145 76 Y HA -0.241 4.313 4.550 0.007 0.000 0.286 76 Y C 1.941 177.630 175.900 -0.352 0.000 1.145 76 Y CA 1.726 59.613 58.100 -0.355 0.000 1.148 76 Y CB -1.158 37.003 38.460 -0.498 0.000 0.981 76 Y HN 0.143 nan 8.280 nan 0.000 0.507 77 W N 0.567 121.778 121.300 -0.149 0.000 2.374 77 W HA -0.154 4.511 4.660 0.008 0.000 0.288 77 W C 2.084 178.394 176.519 -0.348 0.000 1.218 77 W CA 1.075 58.253 57.345 -0.279 0.000 1.245 77 W CB -0.570 28.743 29.460 -0.245 0.000 1.126 77 W HN 0.096 nan 8.180 nan 0.000 0.545 78 N N -0.412 118.072 118.700 -0.360 0.000 2.396 78 N HA -0.098 4.644 4.740 0.004 0.000 0.180 78 N C 1.501 176.547 175.510 -0.774 0.000 1.028 78 N CA 0.980 53.546 53.050 -0.808 0.000 0.893 78 N CB -0.172 37.289 38.487 -1.711 0.000 0.967 78 N HN -0.077 nan 8.380 nan 0.000 0.440 79 S N 0.264 115.689 115.700 -0.459 0.000 2.561 79 S HA 0.116 4.588 4.470 0.004 0.000 0.225 79 S C 0.411 174.898 174.600 -0.188 0.000 0.977 79 S CA 0.510 58.618 58.200 -0.153 0.000 0.926 79 S CB 0.074 63.273 63.200 -0.002 0.000 0.769 79 S HN 0.188 nan 8.310 nan 0.000 0.533 80 L N 0.192 121.300 121.223 -0.190 0.000 2.333 80 L HA 0.726 5.068 4.340 0.004 0.000 0.269 80 L C -0.174 176.600 176.870 -0.161 0.000 1.010 80 L CA -0.542 54.173 54.840 -0.209 0.000 0.818 80 L CB 1.980 43.944 42.059 -0.158 0.000 1.306 80 L HN -0.071 nan 8.230 nan 0.000 0.430 81 S N 0.243 115.759 115.700 -0.307 0.000 2.537 81 S HA 0.488 4.961 4.470 0.004 0.000 0.271 81 S C -2.446 171.946 174.600 -0.348 0.000 1.148 81 S CA -0.913 57.095 58.200 -0.319 0.000 0.868 81 S CB 2.058 65.175 63.200 -0.139 0.000 1.115 81 S HN 0.408 nan 8.310 nan 0.000 0.461 82 P HA 0.080 nan 4.420 nan 0.000 0.230 82 P C 0.055 177.288 177.300 -0.112 0.000 1.158 82 P CA 0.805 63.776 63.100 -0.216 0.000 0.769 82 P CB -0.402 31.194 31.700 -0.173 0.000 0.807 83 N N -0.682 117.961 118.700 -0.095 0.000 2.275 83 N HA 0.198 4.940 4.740 0.004 0.000 0.236 83 N C 0.997 176.482 175.510 -0.043 0.000 1.154 83 N CA -0.287 52.736 53.050 -0.046 0.000 0.866 83 N CB 0.565 39.041 38.487 -0.019 0.000 1.093 83 N HN 0.071 nan 8.380 nan 0.000 0.515 84 G N -0.502 108.239 108.800 -0.098 0.000 2.695 84 G HA2 0.666 4.629 3.960 0.004 0.000 0.213 84 G HA3 0.666 4.629 3.960 0.004 0.000 0.213 84 G C 0.346 175.189 174.900 -0.094 0.000 1.406 84 G CA -0.024 45.005 45.100 -0.119 0.000 1.049 84 G HN 0.294 nan 8.290 nan 0.000 0.573 85 G N -2.620 106.085 108.800 -0.158 0.000 2.796 85 G HA2 0.491 4.453 3.960 0.004 0.000 0.571 85 G HA3 0.491 4.453 3.960 0.004 0.000 0.571 85 G C 0.840 175.856 174.900 0.193 0.000 1.370 85 G CA 0.438 45.511 45.100 -0.044 0.000 0.856 85 G HN 2.773 nan 8.290 nan 0.000 0.538 86 G N -1.006 107.924 108.800 0.217 0.000 2.645 86 G HA2 0.397 4.359 3.960 0.004 0.000 0.239 86 G HA3 0.397 4.359 3.960 0.004 0.000 0.239 86 G C 0.817 175.838 174.900 0.202 0.000 1.331 86 G CA 1.319 46.536 45.100 0.194 0.000 0.890 86 G HN 2.711 nan 8.290 nan 0.000 0.572 87 A N 1.612 124.385 122.820 -0.079 0.000 2.445 87 A HA 0.678 5.001 4.320 0.004 0.000 0.242 87 A C -0.908 176.151 177.584 -0.875 0.000 1.075 87 A CA 0.151 51.870 52.037 -0.530 0.000 0.777 87 A CB -0.025 18.751 19.000 -0.373 0.000 1.013 87 A HN 0.852 nan 8.150 nan 0.000 0.493 88 P HA 0.350 nan 4.420 nan 0.000 0.274 88 P C -0.207 176.487 177.300 -1.010 0.000 1.256 88 P CA 0.071 61.867 63.100 -2.174 0.000 0.795 88 P CB 0.860 31.281 31.700 -2.131 0.000 1.038 89 T N -4.078 110.046 114.554 -0.717 0.000 2.883 89 T HA 0.670 5.022 4.350 0.004 0.000 0.296 89 T C 0.367 174.907 174.700 -0.267 0.000 1.117 89 T CA 0.000 61.882 62.100 -0.364 0.000 1.006 89 T CB 1.258 70.002 68.868 -0.206 0.000 1.191 89 T HN 0.796 nan 8.240 nan 0.000 0.508 90 G N 0.806 109.497 108.800 -0.181 0.000 2.569 90 G HA2 0.097 4.060 3.960 0.004 0.000 0.259 90 G HA3 0.097 4.060 3.960 0.004 0.000 0.259 90 G C 1.107 175.907 174.900 -0.166 0.000 1.263 90 G CA 0.582 45.606 45.100 -0.127 0.000 0.928 90 G HN 1.799 nan 8.290 nan 0.000 0.572 91 A N -1.397 121.341 122.820 -0.136 0.000 1.933 91 A HA 0.202 4.525 4.320 0.004 0.000 0.218 91 A C 2.755 180.041 177.584 -0.496 0.000 1.175 91 A CA 3.259 55.176 52.037 -0.200 0.000 0.628 91 A CB -0.539 18.445 19.000 -0.027 0.000 0.814 91 A HN 1.505 nan 8.150 nan 0.000 0.444 92 V N -0.309 119.295 119.914 -0.517 0.000 2.427 92 V HA -0.201 3.922 4.120 0.004 0.000 0.248 92 V C 3.025 178.856 176.094 -0.439 0.000 1.051 92 V CA 1.706 63.651 62.300 -0.592 0.000 1.048 92 V CB -1.067 30.590 31.823 -0.276 0.000 0.666 92 V HN 0.616 nan 8.190 nan 0.000 0.456 93 A N -0.062 122.505 122.820 -0.422 0.000 1.883 93 A HA -0.265 4.057 4.320 0.004 0.000 0.217 93 A C 2.007 179.444 177.584 -0.244 0.000 1.186 93 A CA 2.121 53.916 52.037 -0.404 0.000 0.624 93 A CB -0.628 18.127 19.000 -0.408 0.000 0.822 93 A HN 0.522 nan 8.150 nan 0.000 0.444 94 D N -0.066 120.205 120.400 -0.214 0.000 2.117 94 D HA -0.040 4.602 4.640 0.004 0.000 0.197 94 D C 2.217 178.454 176.300 -0.104 0.000 0.987 94 D CA 1.530 55.453 54.000 -0.128 0.000 0.829 94 D CB -0.406 40.332 40.800 -0.102 0.000 0.961 94 D HN 0.423 nan 8.370 nan 0.000 0.460 95 A N 0.461 123.171 122.820 -0.183 0.000 1.930 95 A HA -0.096 4.227 4.320 0.004 0.000 0.217 95 A C 2.353 179.931 177.584 -0.011 0.000 1.175 95 A CA 0.667 52.643 52.037 -0.103 0.000 0.627 95 A CB -0.603 18.270 19.000 -0.211 0.000 0.815 95 A HN 0.188 nan 8.150 nan 0.000 0.443 96 I N -0.054 120.500 120.570 -0.027 0.000 2.226 96 I HA -0.294 3.879 4.170 0.004 0.000 0.245 96 I C 2.185 178.444 176.117 0.237 0.000 1.100 96 I CA 1.610 63.003 61.300 0.154 0.000 1.374 96 I CB -0.447 37.488 38.000 -0.108 0.000 1.057 96 I HN 0.444 nan 8.210 nan 0.000 0.413 97 N N 0.451 119.203 118.700 0.086 0.000 2.244 97 N HA -0.116 4.627 4.740 0.004 0.000 0.183 97 N C 1.904 177.460 175.510 0.076 0.000 1.016 97 N CA 0.950 54.058 53.050 0.096 0.000 0.866 97 N CB -0.097 38.409 38.487 0.030 0.000 0.980 97 N HN 0.323 nan 8.380 nan 0.000 0.430 98 A N 1.254 124.095 122.820 0.035 0.000 1.930 98 A HA -0.145 4.178 4.320 0.004 0.000 0.217 98 A C 2.093 179.649 177.584 -0.045 0.000 1.175 98 A CA 1.379 53.416 52.037 -0.001 0.000 0.627 98 A CB -0.229 18.767 19.000 -0.008 0.000 0.815 98 A HN 0.165 nan 8.150 nan 0.000 0.443 99 K N -1.686 118.654 120.400 -0.101 0.000 2.099 99 K HA -0.032 4.291 4.320 0.004 0.000 0.203 99 K C 1.454 177.839 176.600 -0.357 0.000 1.047 99 K CA 1.182 57.243 56.287 -0.378 0.000 0.963 99 K CB -0.215 31.788 32.500 -0.828 0.000 0.759 99 K HN 0.585 nan 8.250 nan 0.000 0.451 100 W N -0.025 121.323 121.300 0.081 0.000 3.177 100 W HA 0.327 4.987 4.660 0.000 0.000 0.309 100 W C 0.900 177.460 176.519 0.068 0.000 1.224 100 W CA 0.544 57.949 57.345 0.100 0.000 1.718 100 W CB 0.608 30.176 29.460 0.180 0.000 1.078 100 W HN 0.547 nan 8.180 nan 0.000 0.618 101 G N 0.951 109.882 108.800 0.218 0.000 2.363 101 G HA2 -0.311 3.651 3.960 0.004 0.000 0.238 101 G HA3 -0.311 3.651 3.960 0.004 0.000 0.238 101 G C 0.303 175.287 174.900 0.140 0.000 1.062 101 G CA 0.716 45.899 45.100 0.138 0.000 0.629 101 G HN 0.325 nan 8.290 nan 0.000 0.514 102 S N -1.328 114.490 115.700 0.196 0.000 2.596 102 S HA 0.651 5.123 4.470 0.004 0.000 0.270 102 S C 0.232 174.964 174.600 0.220 0.000 1.155 102 S CA 0.253 58.549 58.200 0.160 0.000 0.827 102 S CB 1.418 64.675 63.200 0.096 0.000 1.130 102 S HN 1.188 nan 8.310 nan 0.000 0.467 103 F N 1.744 121.710 119.950 0.027 0.000 2.186 103 F HA 0.030 4.560 4.527 0.005 0.000 0.299 103 F C 1.541 177.333 175.800 -0.012 0.000 1.090 103 F CA 1.786 59.803 58.000 0.027 0.000 1.307 103 F CB -0.616 38.349 39.000 -0.058 0.000 1.019 103 F HN 0.673 nan 8.300 nan 0.000 0.489 104 D N 0.474 120.743 120.400 -0.218 0.000 2.144 104 D HA -0.142 4.501 4.640 0.004 0.000 0.199 104 D C 2.385 178.492 176.300 -0.322 0.000 0.984 104 D CA 1.494 55.259 54.000 -0.392 0.000 0.834 104 D CB -0.602 40.079 40.800 -0.197 0.000 0.955 104 D HN 0.380 nan 8.370 nan 0.000 0.465 105 A N 0.219 122.966 122.820 -0.122 0.000 1.930 105 A HA -0.127 4.196 4.320 0.004 0.000 0.217 105 A C 2.030 179.508 177.584 -0.176 0.000 1.175 105 A CA 0.762 52.765 52.037 -0.058 0.000 0.627 105 A CB -0.840 18.235 19.000 0.124 0.000 0.815 105 A HN 0.260 nan 8.150 nan 0.000 0.443 106 F N 1.095 120.802 119.950 -0.406 0.000 2.102 106 F HA -0.163 4.366 4.527 0.004 0.000 0.298 106 F C 2.092 177.489 175.800 -0.672 0.000 1.105 106 F CA 2.230 59.702 58.000 -0.880 0.000 1.239 106 F CB -0.359 38.231 39.000 -0.683 0.000 0.991 106 F HN 0.225 nan 8.300 nan 0.000 0.474 107 K N 0.432 120.204 120.400 -1.047 0.000 2.057 107 K HA -0.266 4.057 4.320 0.004 0.000 0.207 107 K C 2.281 178.467 176.600 -0.690 0.000 1.049 107 K CA 1.826 57.384 56.287 -1.215 0.000 0.931 107 K CB -0.483 31.059 32.500 -1.597 0.000 0.714 107 K HN 0.561 nan 8.250 nan 0.000 0.440 108 E N -0.088 119.804 120.200 -0.513 0.000 2.077 108 E HA -0.196 4.157 4.350 0.004 0.000 0.193 108 E C 1.783 178.249 176.600 -0.224 0.000 0.989 108 E CA 1.043 57.267 56.400 -0.293 0.000 0.800 108 E CB -0.156 29.421 29.700 -0.205 0.000 0.746 108 E HN 0.437 nan 8.360 nan 0.000 0.452 109 A N 1.434 124.092 122.820 -0.269 0.000 1.902 109 A HA -0.149 4.174 4.320 0.004 0.000 0.217 109 A C 2.223 179.708 177.584 -0.164 0.000 1.181 109 A CA 1.230 53.178 52.037 -0.148 0.000 0.623 109 A CB -0.713 18.239 19.000 -0.080 0.000 0.818 109 A HN 0.428 nan 8.150 nan 0.000 0.443 110 L N -0.408 120.603 121.223 -0.353 0.000 2.093 110 L HA -0.174 4.169 4.340 0.004 0.000 0.208 110 L C 2.109 178.925 176.870 -0.089 0.000 1.085 110 L CA 1.531 56.242 54.840 -0.215 0.000 0.755 110 L CB -0.372 41.486 42.059 -0.336 0.000 0.904 110 L HN 0.318 nan 8.230 nan 0.000 0.435 111 N N 0.180 118.842 118.700 -0.064 0.000 2.120 111 N HA -0.245 4.498 4.740 0.004 0.000 0.188 111 N C 1.472 176.956 175.510 -0.044 0.000 1.024 111 N CA 1.776 54.814 53.050 -0.019 0.000 0.852 111 N CB -0.381 38.099 38.487 -0.012 0.000 1.003 111 N HN 0.489 nan 8.380 nan 0.000 0.424 112 D N 0.633 121.004 120.400 -0.048 0.000 2.117 112 D HA -0.096 4.547 4.640 0.004 0.000 0.198 112 D C 1.609 177.909 176.300 -0.000 0.000 0.982 112 D CA 1.136 55.123 54.000 -0.021 0.000 0.828 112 D CB 0.186 40.980 40.800 -0.010 0.000 0.967 112 D HN -0.044 nan 8.370 nan 0.000 0.464 113 K N 0.213 120.618 120.400 0.009 0.000 2.097 113 K HA -0.023 4.300 4.320 0.004 0.000 0.206 113 K C 2.087 178.696 176.600 0.015 0.000 1.049 113 K CA 1.096 57.405 56.287 0.037 0.000 0.933 113 K CB -0.468 32.076 32.500 0.073 0.000 0.717 113 K HN 0.255 nan 8.250 nan 0.000 0.442 114 A N 0.851 123.652 122.820 -0.031 0.000 1.897 114 A HA -0.066 4.257 4.320 0.004 0.000 0.215 114 A C 2.440 179.992 177.584 -0.054 0.000 1.181 114 A CA 1.083 53.079 52.037 -0.069 0.000 0.620 114 A CB -0.519 18.387 19.000 -0.156 0.000 0.821 114 A HN 0.047 nan 8.150 nan 0.000 0.443 115 V N 1.212 121.098 119.914 -0.048 0.000 2.490 115 V HA -0.186 3.936 4.120 0.004 0.000 0.250 115 V C 1.519 177.615 176.094 0.004 0.000 1.061 115 V CA 1.859 64.136 62.300 -0.038 0.000 1.064 115 V CB -0.720 31.082 31.823 -0.035 0.000 0.670 115 V HN 0.558 nan 8.190 nan 0.000 0.461 116 N N 0.283 118.996 118.700 0.022 0.000 2.270 116 N HA 0.032 4.775 4.740 0.004 0.000 0.198 116 N C 0.504 176.069 175.510 0.091 0.000 1.117 116 N CA 0.007 53.092 53.050 0.058 0.000 0.845 116 N CB -0.103 38.410 38.487 0.044 0.000 0.980 116 N HN 0.326 nan 8.380 nan 0.000 0.486 117 N N 1.302 120.042 118.700 0.067 0.000 2.402 117 N HA -0.013 4.729 4.740 0.004 0.000 0.259 117 N C -0.973 174.592 175.510 0.091 0.000 1.167 117 N CA -0.195 52.903 53.050 0.080 0.000 0.949 117 N CB -0.277 38.233 38.487 0.039 0.000 1.212 117 N HN -0.009 nan 8.380 nan 0.000 0.493 118 F N 3.558 123.489 119.950 -0.031 0.000 2.456 118 F HA 0.443 4.971 4.527 0.002 0.000 0.358 118 F C 1.277 177.024 175.800 -0.089 0.000 1.095 118 F CA 1.069 59.039 58.000 -0.050 0.000 1.216 118 F CB 0.156 39.135 39.000 -0.036 0.000 1.125 118 F HN 0.699 nan 8.300 nan 0.000 0.549 119 G N 3.235 111.601 108.800 -0.724 0.000 2.632 119 G HA2 -0.185 3.778 3.960 0.004 0.000 0.224 119 G HA3 -0.185 3.778 3.960 0.004 0.000 0.224 119 G C -0.731 173.861 174.900 -0.512 0.000 1.341 119 G CA -0.544 44.167 45.100 -0.649 0.000 0.880 119 G HN 0.855 nan 8.290 nan 0.000 0.566 120 S N 0.571 115.862 115.700 -0.682 0.000 2.531 120 S HA 0.628 5.100 4.470 0.004 0.000 0.279 120 S C 0.581 174.737 174.600 -0.740 0.000 1.305 120 S CA 0.738 58.262 58.200 -1.127 0.000 1.058 120 S CB 0.796 62.713 63.200 -2.137 0.000 0.899 120 S HN 1.967 nan 8.310 nan 0.000 0.493 121 S N 1.790 117.186 115.700 -0.505 0.000 2.636 121 S HA 0.724 5.196 4.470 0.004 0.000 0.266 121 S C -2.236 172.245 174.600 -0.199 0.000 1.147 121 S CA -1.192 56.949 58.200 -0.097 0.000 0.815 121 S CB 0.630 63.807 63.200 -0.039 0.000 1.119 121 S HN 0.633 nan 8.310 nan 0.000 0.470 122 W N 0.102 121.441 121.300 0.065 0.000 3.022 122 W HA 0.664 5.322 4.660 -0.004 0.000 0.335 122 W C -0.772 175.614 176.519 -0.222 0.000 1.133 122 W CA -0.386 56.848 57.345 -0.185 0.000 1.219 122 W CB 2.286 31.566 29.460 -0.301 0.000 1.409 122 W HN 0.676 nan 8.180 nan 0.000 0.507 123 T N 1.975 116.429 114.554 -0.167 0.000 2.779 123 T HA 0.446 4.798 4.350 0.004 0.000 0.280 123 T C -1.310 173.291 174.700 -0.165 0.000 0.987 123 T CA -0.367 61.699 62.100 -0.056 0.000 0.966 123 T CB 0.524 69.346 68.868 -0.076 0.000 0.933 123 T HN 0.223 nan 8.240 nan 0.000 0.442 124 W N 2.635 124.046 121.300 0.186 0.000 2.689 124 W HA 0.683 5.341 4.660 -0.003 0.000 0.340 124 W C -0.661 176.026 176.519 0.280 0.000 1.060 124 W CA -1.039 56.444 57.345 0.230 0.000 1.218 124 W CB 0.952 30.527 29.460 0.193 0.000 1.410 124 W HN 0.363 nan 8.180 nan 0.000 0.528 125 L N 4.823 126.393 121.223 0.578 0.000 2.275 125 L HA 0.769 5.112 4.340 0.004 0.000 0.288 125 L C -0.363 176.822 176.870 0.525 0.000 1.046 125 L CA -0.802 54.379 54.840 0.569 0.000 0.805 125 L CB 0.513 42.918 42.059 0.577 0.000 1.193 125 L HN 0.334 nan 8.230 nan 0.000 0.426 126 V N 2.037 122.214 119.914 0.438 0.000 3.074 126 V HA 0.670 4.793 4.120 0.004 0.000 0.314 126 V C -0.832 175.435 176.094 0.289 0.000 1.117 126 V CA -1.049 61.439 62.300 0.314 0.000 1.014 126 V CB 1.791 33.726 31.823 0.185 0.000 1.057 126 V HN 0.843 nan 8.190 nan 0.000 0.438 127 K N 2.028 122.553 120.400 0.208 0.000 2.307 127 K HA 0.644 4.966 4.320 0.004 0.000 0.263 127 K C -1.293 175.342 176.600 0.059 0.000 0.973 127 K CA -0.727 55.657 56.287 0.162 0.000 0.846 127 K CB 1.452 33.988 32.500 0.060 0.000 1.100 127 K HN 0.671 nan 8.250 nan 0.000 0.438 128 L N 3.244 124.500 121.223 0.054 0.000 2.466 128 L HA 0.246 4.589 4.340 0.004 0.000 0.257 128 L C 1.647 178.504 176.870 -0.022 0.000 1.189 128 L CA 0.554 55.402 54.840 0.013 0.000 0.813 128 L CB 0.567 42.636 42.059 0.017 0.000 1.118 128 L HN 0.910 nan 8.230 nan 0.000 0.471 129 A N 0.991 123.794 122.820 -0.029 0.000 1.927 129 A HA -0.278 4.045 4.320 0.004 0.000 0.220 129 A C 1.577 179.137 177.584 -0.040 0.000 1.185 129 A CA 2.164 54.177 52.037 -0.039 0.000 0.639 129 A CB -1.170 17.810 19.000 -0.034 0.000 0.820 129 A HN 0.967 nan 8.150 nan 0.000 0.451 130 D N -2.879 117.505 120.400 -0.028 0.000 2.378 130 D HA 0.299 4.941 4.640 0.004 0.000 0.227 130 D C 1.191 177.476 176.300 -0.024 0.000 1.012 130 D CA 1.236 55.221 54.000 -0.024 0.000 0.905 130 D CB -0.318 40.472 40.800 -0.017 0.000 0.895 130 D HN 0.899 nan 8.370 nan 0.000 0.532 131 G N -0.360 108.419 108.800 -0.035 0.000 2.213 131 G HA2 -0.271 3.692 3.960 0.004 0.000 0.226 131 G HA3 -0.271 3.692 3.960 0.004 0.000 0.226 131 G C 0.455 175.390 174.900 0.058 0.000 0.992 131 G CA 0.241 45.315 45.100 -0.042 0.000 0.632 131 G HN 0.857 nan 8.290 nan 0.000 0.511 132 S N 0.282 116.015 115.700 0.055 0.000 2.652 132 S HA 0.787 5.260 4.470 0.004 0.000 0.270 132 S C 0.417 175.096 174.600 0.132 0.000 1.243 132 S CA -0.776 57.471 58.200 0.078 0.000 0.999 132 S CB 1.845 65.042 63.200 -0.006 0.000 0.973 132 S HN 0.598 nan 8.310 nan 0.000 0.544 133 L N 1.385 122.691 121.223 0.138 0.000 2.399 133 L HA 0.610 4.953 4.340 0.004 0.000 0.266 133 L C 0.008 176.972 176.870 0.156 0.000 1.114 133 L CA -0.388 54.593 54.840 0.235 0.000 0.804 133 L CB 1.059 43.328 42.059 0.349 0.000 1.146 133 L HN 0.762 nan 8.230 nan 0.000 0.451 134 D N 0.724 121.339 120.400 0.358 0.000 2.615 134 D HA 0.505 5.148 4.640 0.004 0.000 0.267 134 D C -1.250 175.406 176.300 0.594 0.000 1.236 134 D CA -0.384 53.854 54.000 0.396 0.000 0.839 134 D CB 2.075 43.005 40.800 0.217 0.000 1.380 134 D HN 0.196 nan 8.370 nan 0.000 0.433 135 I N 1.442 122.376 120.570 0.607 0.000 2.378 135 I HA 0.440 4.612 4.170 0.004 0.000 0.291 135 I C -0.236 176.101 176.117 0.367 0.000 0.992 135 I CA -0.948 60.655 61.300 0.506 0.000 1.154 135 I CB 1.662 39.940 38.000 0.462 0.000 1.315 135 I HN 0.178 nan 8.210 nan 0.000 0.448 136 V N 2.187 122.322 119.914 0.368 0.000 2.735 136 V HA 0.578 4.700 4.120 0.004 0.000 0.310 136 V C -0.767 175.566 176.094 0.399 0.000 1.061 136 V CA -0.679 61.806 62.300 0.308 0.000 0.913 136 V CB 1.839 33.794 31.823 0.220 0.000 1.005 136 V HN 0.727 nan 8.190 nan 0.000 0.428 137 N N 1.935 120.822 118.700 0.312 0.000 2.430 137 N HA 0.761 5.504 4.740 0.004 0.000 0.292 137 N C -0.477 175.246 175.510 0.355 0.000 1.051 137 N CA -0.405 52.846 53.050 0.336 0.000 0.917 137 N CB 1.990 40.604 38.487 0.211 0.000 1.164 137 N HN 1.036 nan 8.380 nan 0.000 0.484 138 T N -1.748 113.099 114.554 0.489 0.000 2.916 138 T HA 0.450 4.802 4.350 0.004 0.000 0.292 138 T C -0.325 174.617 174.700 0.402 0.000 1.055 138 T CA -0.841 61.506 62.100 0.411 0.000 1.009 138 T CB 1.761 70.907 68.868 0.464 0.000 1.118 138 T HN 0.244 nan 8.240 nan 0.000 0.497 139 S N 1.255 117.139 115.700 0.307 0.000 2.509 139 S HA 0.580 5.053 4.470 0.004 0.000 0.297 139 S C 0.538 175.331 174.600 0.321 0.000 1.118 139 S CA -0.200 58.141 58.200 0.234 0.000 1.074 139 S CB -0.204 63.079 63.200 0.139 0.000 1.038 139 S HN 0.914 nan 8.310 nan 0.000 0.498 140 N N 2.546 121.406 118.700 0.267 0.000 1.911 140 N HA -0.274 4.468 4.740 0.004 0.000 0.160 140 N C 0.779 176.791 175.510 0.837 0.000 0.585 140 N CA 2.399 55.711 53.050 0.437 0.000 1.293 140 N CB -1.678 36.974 38.487 0.276 0.000 1.355 140 N HN 0.957 nan 8.380 nan 0.000 0.425 141 A N 0.192 123.368 122.820 0.593 0.000 2.390 141 A HA 0.697 5.019 4.320 0.004 0.000 0.232 141 A C 0.741 178.514 177.584 0.315 0.000 1.233 141 A CA 0.980 53.265 52.037 0.413 0.000 0.907 141 A CB -0.193 18.887 19.000 0.132 0.000 0.967 141 A HN 0.909 nan 8.150 nan 0.000 0.512 142 A N -0.040 123.048 122.820 0.446 0.000 2.520 142 A HA 0.486 4.808 4.320 0.004 0.000 0.235 142 A C 0.457 178.142 177.584 0.169 0.000 1.065 142 A CA 1.158 53.410 52.037 0.358 0.000 0.764 142 A CB -0.068 19.077 19.000 0.242 0.000 1.002 142 A HN 0.751 nan 8.150 nan 0.000 0.502 143 T N 1.509 116.037 114.554 -0.042 0.000 2.932 143 T HA 0.585 4.938 4.350 0.004 0.000 0.318 143 T C -2.434 171.872 174.700 -0.657 0.000 1.265 143 T CA -0.908 60.898 62.100 -0.491 0.000 1.036 143 T CB 1.899 70.479 68.868 -0.480 0.000 1.209 143 T HN 0.354 nan 8.240 nan 0.000 0.484 144 P HA 0.036 nan 4.420 nan 0.000 0.230 144 P C 1.765 178.708 177.300 -0.595 0.000 1.158 144 P CA 0.114 62.800 63.100 -0.690 0.000 0.769 144 P CB 0.086 31.369 31.700 -0.695 0.000 0.807 145 L N 0.983 121.737 121.223 -0.783 0.000 2.081 145 L HA -0.140 4.203 4.340 0.004 0.000 0.212 145 L C 1.958 178.543 176.870 -0.475 0.000 1.080 145 L CA 2.651 57.029 54.840 -0.769 0.000 0.754 145 L CB -1.022 40.261 42.059 -1.293 0.000 0.893 145 L HN 0.151 nan 8.230 nan 0.000 0.433 146 T N -4.180 110.149 114.554 -0.376 0.000 3.148 146 T HA 0.004 4.356 4.350 0.004 0.000 0.253 146 T C 0.297 174.881 174.700 -0.193 0.000 1.134 146 T CA -0.253 61.709 62.100 -0.229 0.000 1.051 146 T CB -0.335 68.445 68.868 -0.147 0.000 0.959 146 T HN 0.130 nan 8.240 nan 0.000 0.525 147 D N 2.757 123.028 120.400 -0.215 0.000 2.317 147 D HA 0.304 4.946 4.640 0.004 0.000 0.234 147 D C -0.481 175.738 176.300 -0.135 0.000 1.112 147 D CA -0.499 53.406 54.000 -0.158 0.000 0.840 147 D CB 0.883 41.590 40.800 -0.156 0.000 1.078 147 D HN 0.200 nan 8.370 nan 0.000 0.486 148 D N 0.926 121.264 120.400 -0.104 0.000 2.493 148 D HA 0.254 4.897 4.640 0.004 0.000 0.240 148 D C 1.552 177.807 176.300 -0.076 0.000 1.142 148 D CA 0.798 54.746 54.000 -0.085 0.000 0.872 148 D CB 0.974 41.734 40.800 -0.066 0.000 1.173 148 D HN 0.686 nan 8.370 nan 0.000 0.467 149 G N 1.406 110.162 108.800 -0.073 0.000 2.159 149 G HA2 -0.229 3.733 3.960 0.004 0.000 0.256 149 G HA3 -0.229 3.733 3.960 0.004 0.000 0.256 149 G C 0.142 175.004 174.900 -0.063 0.000 0.977 149 G CA 0.177 45.240 45.100 -0.062 0.000 0.652 149 G HN 0.495 nan 8.290 nan 0.000 0.531 150 V N 0.764 120.629 119.914 -0.082 0.000 2.495 150 V HA 0.718 4.840 4.120 0.004 0.000 0.298 150 V C 0.188 176.231 176.094 -0.085 0.000 1.031 150 V CA -0.245 62.010 62.300 -0.075 0.000 0.871 150 V CB 2.016 33.780 31.823 -0.098 0.000 0.988 150 V HN 0.233 nan 8.190 nan 0.000 0.432 151 T N 6.946 121.477 114.554 -0.038 0.000 2.772 151 T HA 0.411 4.764 4.350 0.004 0.000 0.288 151 T C -2.710 172.022 174.700 0.053 0.000 0.994 151 T CA -1.230 60.862 62.100 -0.013 0.000 0.951 151 T CB 1.689 70.555 68.868 -0.004 0.000 0.933 151 T HN 0.383 nan 8.240 nan 0.000 0.447 152 P HA 0.235 nan 4.420 nan 0.000 0.271 152 P C 0.207 177.764 177.300 0.429 0.000 1.216 152 P CA -0.286 62.877 63.100 0.106 0.000 0.771 152 P CB 0.652 32.165 31.700 -0.311 0.000 0.864 153 I N 1.984 122.900 120.570 0.577 0.000 3.673 153 I HA 0.259 4.432 4.170 0.004 0.000 0.281 153 I C 0.734 177.151 176.117 0.501 0.000 1.182 153 I CA 0.776 62.369 61.300 0.489 0.000 1.391 153 I CB -0.288 37.966 38.000 0.424 0.000 1.383 153 I HN 0.276 nan 8.210 nan 0.000 0.456 154 L N -0.794 120.825 121.223 0.660 0.000 2.469 154 L HA 0.506 4.849 4.340 0.004 0.000 0.256 154 L C -0.490 176.739 176.870 0.599 0.000 1.006 154 L CA -0.201 54.956 54.840 0.529 0.000 0.832 154 L CB 2.712 44.982 42.059 0.352 0.000 1.421 154 L HN -0.141 nan 8.230 nan 0.000 0.410 155 T N 0.329 115.097 114.554 0.357 0.000 2.883 155 T HA 0.633 4.985 4.350 0.004 0.000 0.301 155 T C -1.961 172.685 174.700 -0.089 0.000 1.158 155 T CA -0.411 61.668 62.100 -0.034 0.000 1.007 155 T CB 2.148 70.665 68.868 -0.585 0.000 1.186 155 T HN 0.354 nan 8.240 nan 0.000 0.499 156 V N 3.478 123.186 119.914 -0.343 0.000 2.443 156 V HA 0.493 4.616 4.120 0.004 0.000 0.293 156 V C -0.854 175.004 176.094 -0.394 0.000 1.021 156 V CA -0.762 61.285 62.300 -0.421 0.000 0.848 156 V CB 1.574 32.849 31.823 -0.913 0.000 0.998 156 V HN 0.981 nan 8.190 nan 0.000 0.424 157 D N 4.988 124.989 120.400 -0.665 0.000 2.371 157 D HA 0.218 4.861 4.640 0.004 0.000 0.256 157 D C 0.538 176.501 176.300 -0.562 0.000 1.193 157 D CA 0.273 53.563 54.000 -1.185 0.000 0.881 157 D CB 1.342 41.106 40.800 -1.726 0.000 1.143 157 D HN 0.574 nan 8.370 nan 0.000 0.473 158 L N 3.044 123.951 121.223 -0.526 0.000 2.728 158 L HA 0.282 4.624 4.340 0.004 0.000 0.238 158 L C 0.212 176.953 176.870 -0.215 0.000 1.143 158 L CA -0.695 54.033 54.840 -0.187 0.000 0.937 158 L CB 0.088 42.070 42.059 -0.128 0.000 1.225 158 L HN 0.347 nan 8.230 nan 0.000 0.507 159 W N 1.505 122.352 121.300 -0.755 0.000 2.231 159 W HA -0.017 4.651 4.660 0.014 0.000 0.341 159 W C 1.605 177.573 176.519 -0.919 0.000 1.298 159 W CA 0.137 56.996 57.345 -0.810 0.000 1.266 159 W CB 0.324 29.109 29.460 -1.126 0.000 1.172 159 W HN 0.077 nan 8.180 nan 0.000 0.568 160 E N 0.697 120.523 120.200 -0.623 0.000 2.204 160 E HA -0.276 4.076 4.350 0.004 0.000 0.195 160 E C 1.981 178.056 176.600 -0.873 0.000 0.990 160 E CA 1.523 57.360 56.400 -0.938 0.000 0.821 160 E CB -0.258 29.062 29.700 -0.634 0.000 0.750 160 E HN 0.650 nan 8.360 nan 0.000 0.477 161 H N -0.608 118.154 119.070 -0.514 0.000 2.489 161 H HA 0.099 4.658 4.556 0.005 0.000 0.293 161 H C 1.836 176.781 175.328 -0.639 0.000 1.066 161 H CA 0.820 56.547 56.048 -0.535 0.000 1.305 161 H CB -0.041 29.282 29.762 -0.732 0.000 1.386 161 H HN 0.115 nan 8.280 nan 0.000 0.551 162 A N 1.111 123.504 122.820 -0.712 0.000 2.066 162 A HA -0.103 4.219 4.320 0.004 0.000 0.218 162 A C 1.467 178.923 177.584 -0.212 0.000 1.157 162 A CA 1.124 52.915 52.037 -0.410 0.000 0.670 162 A CB -0.609 18.187 19.000 -0.340 0.000 0.804 162 A HN 0.767 nan 8.150 nan 0.000 0.453 163 Y N -7.364 112.728 120.300 -0.346 0.000 2.590 163 Y HA 0.386 4.936 4.550 0.001 0.000 0.263 163 Y C 1.406 177.294 175.900 -0.020 0.000 1.069 163 Y CA -0.714 57.246 58.100 -0.234 0.000 1.242 163 Y CB -0.338 37.712 38.460 -0.685 0.000 1.357 163 Y HN 0.019 nan 8.280 nan 0.000 0.556 164 Y N 1.606 121.701 120.300 -0.342 0.000 2.242 164 Y HA -0.100 4.452 4.550 0.005 0.000 0.291 164 Y C 2.083 177.940 175.900 -0.071 0.000 1.137 164 Y CA 1.887 59.880 58.100 -0.178 0.000 1.181 164 Y CB -0.132 38.150 38.460 -0.296 0.000 0.989 164 Y HN 0.197 nan 8.280 nan 0.000 0.527 165 I N -0.295 120.273 120.570 -0.004 0.000 2.208 165 I HA -0.330 3.842 4.170 0.004 0.000 0.245 165 I C 1.610 177.657 176.117 -0.116 0.000 1.097 165 I CA 1.734 63.003 61.300 -0.052 0.000 1.363 165 I CB -0.297 37.694 38.000 -0.015 0.000 1.051 165 I HN 0.207 nan 8.210 nan 0.000 0.413 166 D N -0.609 119.706 120.400 -0.141 0.000 2.240 166 D HA -0.070 4.573 4.640 0.004 0.000 0.206 166 D C 1.290 177.216 176.300 -0.624 0.000 0.963 166 D CA 1.382 55.145 54.000 -0.395 0.000 0.863 166 D CB 0.156 40.635 40.800 -0.535 0.000 0.973 166 D HN 0.385 nan 8.370 nan 0.000 0.501 167 Y N -0.207 120.098 120.300 0.009 0.000 2.563 167 Y HA 0.238 4.791 4.550 0.005 0.000 0.250 167 Y C 1.101 176.926 175.900 -0.125 0.000 1.126 167 Y CA -0.538 57.561 58.100 -0.003 0.000 1.231 167 Y CB 0.627 39.138 38.460 0.086 0.000 1.288 167 Y HN -0.305 nan 8.280 nan 0.000 0.537 168 R N 0.896 121.231 120.500 -0.275 0.000 3.853 168 R HA -0.304 4.038 4.340 0.004 0.000 0.440 168 R C 1.101 177.147 176.300 -0.422 0.000 0.241 168 R CA 1.759 57.324 56.100 -0.892 0.000 1.395 168 R CB -1.692 28.302 30.300 -0.510 0.000 0.984 168 R HN 0.542 nan 8.270 nan 0.000 0.570 169 N N 1.960 120.580 118.700 -0.134 0.000 2.461 169 N HA -0.009 4.733 4.740 0.004 0.000 0.188 169 N C 0.412 175.987 175.510 0.108 0.000 1.134 169 N CA 0.608 53.761 53.050 0.172 0.000 0.878 169 N CB 0.178 38.752 38.487 0.144 0.000 0.972 169 N HN 0.213 nan 8.380 nan 0.000 0.456 170 V N 2.263 122.209 119.914 0.053 0.000 2.222 170 V HA 0.212 4.335 4.120 0.004 0.000 0.253 170 V C 1.514 177.530 176.094 -0.130 0.000 1.210 170 V CA -0.479 61.818 62.300 -0.005 0.000 1.079 170 V CB -0.006 31.840 31.823 0.037 0.000 1.265 170 V HN 0.146 nan 8.190 nan 0.000 0.494 171 R N 3.474 123.832 120.500 -0.236 0.000 2.105 171 R HA -0.126 4.216 4.340 0.004 0.000 0.239 171 R C -0.522 175.640 176.300 -0.229 0.000 1.135 171 R CA 1.603 57.476 56.100 -0.379 0.000 0.967 171 R CB -1.026 29.087 30.300 -0.312 0.000 0.861 171 R HN 0.531 nan 8.270 nan 0.000 0.442 172 P HA -0.128 nan 4.420 nan 0.000 0.218 172 P C 0.349 177.564 177.300 -0.141 0.000 1.148 172 P CA 1.278 64.311 63.100 -0.110 0.000 0.822 172 P CB 0.028 31.691 31.700 -0.061 0.000 0.784 173 D N -2.020 118.278 120.400 -0.171 0.000 2.123 173 D HA -0.165 4.477 4.640 0.004 0.000 0.200 173 D C 1.822 177.707 176.300 -0.692 0.000 0.976 173 D CA 1.011 54.865 54.000 -0.243 0.000 0.831 173 D CB -0.986 39.801 40.800 -0.021 0.000 0.974 173 D HN 0.178 nan 8.370 nan 0.000 0.469 174 Y N 1.666 121.334 120.300 -1.054 0.000 2.181 174 Y HA -0.131 4.420 4.550 0.002 0.000 0.288 174 Y C 2.054 177.681 175.900 -0.455 0.000 1.146 174 Y CA 1.125 58.582 58.100 -1.073 0.000 1.164 174 Y CB -0.611 37.452 38.460 -0.662 0.000 0.982 174 Y HN -0.095 nan 8.280 nan 0.000 0.515 175 L N 0.095 121.030 121.223 -0.479 0.000 2.083 175 L HA -0.231 4.112 4.340 0.004 0.000 0.209 175 L C 2.495 179.283 176.870 -0.135 0.000 1.083 175 L CA 1.633 56.228 54.840 -0.408 0.000 0.752 175 L CB -0.501 41.438 42.059 -0.199 0.000 0.899 175 L HN 0.116 nan 8.230 nan 0.000 0.433 176 K N -0.095 120.276 120.400 -0.048 0.000 2.063 176 K HA -0.151 4.171 4.320 0.004 0.000 0.208 176 K C 2.142 178.743 176.600 0.002 0.000 1.048 176 K CA 1.338 57.671 56.287 0.077 0.000 0.928 176 K CB -0.536 31.989 32.500 0.041 0.000 0.713 176 K HN 0.426 nan 8.250 nan 0.000 0.442 177 G N 1.169 109.925 108.800 -0.073 0.000 2.446 177 G HA2 -0.289 3.673 3.960 0.004 0.000 0.217 177 G HA3 -0.289 3.673 3.960 0.004 0.000 0.217 177 G C 1.349 176.156 174.900 -0.156 0.000 1.168 177 G CA 0.659 45.767 45.100 0.013 0.000 0.771 177 G HN 0.291 nan 8.290 nan 0.000 0.551 178 F N 0.487 120.167 119.950 -0.450 0.000 2.126 178 F HA -0.080 4.452 4.527 0.008 0.000 0.299 178 F C 2.333 177.824 175.800 -0.514 0.000 1.096 178 F CA 1.450 59.107 58.000 -0.571 0.000 1.255 178 F CB -0.360 38.115 39.000 -0.875 0.000 0.997 178 F HN 0.245 nan 8.300 nan 0.000 0.479 179 W N 0.207 121.313 121.300 -0.323 0.000 2.392 179 W HA -0.120 4.542 4.660 0.003 0.000 0.279 179 W C 2.529 178.841 176.519 -0.344 0.000 1.225 179 W CA 1.048 58.193 57.345 -0.333 0.000 1.233 179 W CB -0.689 28.725 29.460 -0.077 0.000 1.122 179 W HN -0.108 nan 8.180 nan 0.000 0.561 180 S N 0.158 115.718 115.700 -0.232 0.000 2.522 180 S HA 0.052 4.524 4.470 0.004 0.000 0.227 180 S C 1.462 175.815 174.600 -0.413 0.000 0.986 180 S CA 0.607 58.578 58.200 -0.382 0.000 0.929 180 S CB -0.094 62.581 63.200 -0.876 0.000 0.769 180 S HN 0.230 nan 8.310 nan 0.000 0.529 181 L N 0.342 121.286 121.223 -0.466 0.000 2.817 181 L HA 0.343 4.686 4.340 0.004 0.000 0.248 181 L C 0.527 177.066 176.870 -0.552 0.000 1.133 181 L CA -0.094 54.493 54.840 -0.421 0.000 0.935 181 L CB 0.375 42.235 42.059 -0.333 0.000 1.266 181 L HN 0.097 nan 8.230 nan 0.000 0.535 182 V N 2.301 121.718 119.914 -0.828 0.000 2.557 182 V HA -0.048 4.075 4.120 0.004 0.000 0.301 182 V C 0.295 175.885 176.094 -0.840 0.000 1.026 182 V CA 0.163 61.820 62.300 -1.072 0.000 1.137 182 V CB 0.551 31.485 31.823 -1.481 0.000 0.917 182 V HN 0.330 nan 8.190 nan 0.000 0.484 183 N N 6.755 125.121 118.700 -0.557 0.000 2.555 183 N HA 0.170 4.913 4.740 0.004 0.000 0.244 183 N C 0.444 175.856 175.510 -0.164 0.000 1.114 183 N CA -0.064 52.817 53.050 -0.281 0.000 0.963 183 N CB 0.053 38.465 38.487 -0.124 0.000 1.276 183 N HN 0.824 nan 8.380 nan 0.000 0.510 184 W N 1.443 122.752 121.300 0.014 0.000 2.425 184 W HA -0.018 4.645 4.660 0.004 0.000 0.277 184 W C 1.794 178.337 176.519 0.041 0.000 1.231 184 W CA -0.260 57.096 57.345 0.019 0.000 1.248 184 W CB 0.385 29.823 29.460 -0.037 0.000 1.117 184 W HN 0.431 nan 8.180 nan 0.000 0.568 185 E N -0.038 120.313 120.200 0.252 0.000 2.077 185 E HA -0.210 4.143 4.350 0.004 0.000 0.193 185 E C 1.828 178.565 176.600 0.229 0.000 0.989 185 E CA 1.130 57.647 56.400 0.195 0.000 0.800 185 E CB -0.884 28.902 29.700 0.144 0.000 0.746 185 E HN 0.335 nan 8.360 nan 0.000 0.452 186 F N 1.503 121.479 119.950 0.043 0.000 2.146 186 F HA -0.055 4.473 4.527 0.003 0.000 0.298 186 F C 2.205 178.051 175.800 0.077 0.000 1.096 186 F CA 1.171 59.177 58.000 0.011 0.000 1.275 186 F CB -0.451 38.492 39.000 -0.094 0.000 1.008 186 F HN -0.036 nan 8.300 nan 0.000 0.480 187 A N 0.529 123.437 122.820 0.146 0.000 1.877 187 A HA -0.219 4.103 4.320 0.004 0.000 0.216 187 A C 2.199 179.878 177.584 0.159 0.000 1.186 187 A CA 1.906 54.024 52.037 0.135 0.000 0.620 187 A CB -0.996 18.211 19.000 0.344 0.000 0.822 187 A HN 0.489 nan 8.150 nan 0.000 0.443 188 N N 0.237 119.044 118.700 0.180 0.000 2.120 188 N HA -0.110 4.633 4.740 0.004 0.000 0.188 188 N C 1.967 177.576 175.510 0.166 0.000 1.024 188 N CA 1.459 54.607 53.050 0.163 0.000 0.852 188 N CB -0.487 38.072 38.487 0.120 0.000 1.003 188 N HN 0.457 nan 8.380 nan 0.000 0.424 189 A N 1.317 124.207 122.820 0.117 0.000 1.908 189 A HA -0.161 4.162 4.320 0.004 0.000 0.218 189 A C 2.014 179.636 177.584 0.062 0.000 1.181 189 A CA 1.676 53.769 52.037 0.094 0.000 0.627 189 A CB -0.817 18.251 19.000 0.113 0.000 0.818 189 A HN 0.450 nan 8.150 nan 0.000 0.445 190 N N -1.921 116.770 118.700 -0.013 0.000 2.216 190 N HA -0.055 4.688 4.740 0.004 0.000 0.183 190 N C 1.499 177.083 175.510 0.123 0.000 1.017 190 N CA 1.174 54.228 53.050 0.007 0.000 0.861 190 N CB -0.217 38.222 38.487 -0.080 0.000 0.986 190 N HN 0.510 nan 8.380 nan 0.000 0.428 191 F N 1.662 121.632 119.950 0.033 0.000 2.259 191 F HA 0.141 4.670 4.527 0.003 0.000 0.298 191 F C 1.192 177.019 175.800 0.044 0.000 1.088 191 F CA 0.175 58.209 58.000 0.056 0.000 1.358 191 F CB -0.100 38.942 39.000 0.069 0.000 1.040 191 F HN -0.111 nan 8.300 nan 0.000 0.505 192 A N 0.000 122.937 122.820 0.195 0.000 2.254 192 A HA 0.000 4.323 4.320 0.004 0.000 0.244 192 A CA 0.000 52.099 52.037 0.103 0.000 0.836 192 A CB 0.000 19.091 19.000 0.152 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486