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 1luv_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.477 176.600 -0.205 0.000 0.988 1 K CA 0.000 56.193 56.287 -0.158 0.000 0.838 1 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 2 H N 1.211 120.290 119.070 0.015 0.000 2.562 2 H HA 0.326 4.883 4.556 0.000 0.000 0.352 2 H C -0.336 174.968 175.328 -0.039 0.000 1.125 2 H CA -0.082 55.977 56.048 0.019 0.000 1.379 2 H CB 1.809 31.553 29.762 -0.030 0.000 1.464 2 H HN 0.464 nan 8.280 nan 0.000 0.563 3 S N 1.408 117.180 115.700 0.121 0.000 2.570 3 S HA 0.202 4.672 4.470 0.000 0.000 0.286 3 S C -0.573 174.056 174.600 0.049 0.000 1.099 3 S CA -0.798 57.427 58.200 0.042 0.000 0.913 3 S CB 2.203 65.433 63.200 0.050 0.000 1.085 3 S HN 0.382 nan 8.310 nan 0.000 0.480 4 L N 5.446 126.637 121.223 -0.053 0.000 2.369 4 L HA 0.399 4.739 4.340 0.000 0.000 0.279 4 L C -2.076 174.806 176.870 0.020 0.000 1.108 4 L CA -1.092 53.667 54.840 -0.134 0.000 0.852 4 L CB -0.007 41.897 42.059 -0.259 0.000 1.169 4 L HN 0.358 nan 8.230 nan 0.000 0.452 5 P HA 0.161 nan 4.420 nan 0.000 0.275 5 P C -1.038 176.368 177.300 0.177 0.000 1.228 5 P CA -0.470 62.738 63.100 0.180 0.000 0.786 5 P CB 0.771 32.637 31.700 0.277 0.000 0.927 6 D N 1.073 121.505 120.400 0.052 0.000 2.382 6 D HA 0.133 4.773 4.640 0.000 0.000 0.240 6 D C 0.308 176.437 176.300 -0.284 0.000 1.146 6 D CA -0.000 53.948 54.000 -0.086 0.000 0.897 6 D CB 0.347 41.081 40.800 -0.111 0.000 1.197 6 D HN 0.172 nan 8.370 nan 0.000 0.432 7 L N 3.534 124.353 121.223 -0.673 0.000 2.426 7 L HA 0.179 4.519 4.340 0.000 0.000 0.271 7 L C -1.351 175.111 176.870 -0.679 0.000 1.169 7 L CA -0.977 53.321 54.840 -0.904 0.000 0.836 7 L CB 0.579 41.895 42.059 -1.239 0.000 1.112 7 L HN 0.297 nan 8.230 nan 0.000 0.465 8 P HA 0.036 nan 4.420 nan 0.000 0.255 8 P C -1.435 175.716 177.300 -0.248 0.000 1.301 8 P CA 0.525 63.415 63.100 -0.350 0.000 0.817 8 P CB -0.176 31.470 31.700 -0.091 0.000 1.259 9 Y N -3.446 116.757 120.300 -0.162 0.000 2.725 9 Y HA 0.527 5.077 4.550 0.000 0.000 0.333 9 Y C -0.529 175.236 175.900 -0.225 0.000 1.242 9 Y CA -1.953 56.062 58.100 -0.143 0.000 1.059 9 Y CB -0.219 38.193 38.460 -0.081 0.000 1.306 9 Y HN -0.334 nan 8.280 nan 0.000 0.454 10 D N -0.201 120.229 120.400 0.050 0.000 2.400 10 D HA 0.040 4.680 4.640 0.000 0.000 0.238 10 D C 0.325 176.651 176.300 0.043 0.000 1.157 10 D CA 0.195 54.160 54.000 -0.059 0.000 0.889 10 D CB 0.503 41.310 40.800 0.011 0.000 1.199 10 D HN 0.521 nan 8.370 nan 0.000 0.436 11 Y N 1.157 121.468 120.300 0.019 0.000 2.315 11 Y HA 0.047 4.597 4.550 0.000 0.000 0.288 11 Y C 2.304 178.252 175.900 0.080 0.000 1.154 11 Y CA 1.361 59.481 58.100 0.033 0.000 1.229 11 Y CB -0.214 38.248 38.460 0.003 0.000 0.980 11 Y HN 0.540 nan 8.280 nan 0.000 0.540 12 G N -1.714 107.213 108.800 0.211 0.000 3.337 12 G HA2 0.266 4.226 3.960 0.000 0.000 0.246 12 G HA3 0.266 4.226 3.960 0.000 0.000 0.246 12 G C 1.626 176.582 174.900 0.095 0.000 1.131 12 G CA 0.411 45.594 45.100 0.137 0.000 0.773 12 G HN 0.359 nan 8.290 nan 0.000 0.544 13 A N 0.527 123.411 122.820 0.106 0.000 2.070 13 A HA 0.145 4.465 4.320 0.000 0.000 0.220 13 A C 1.977 179.545 177.584 -0.027 0.000 1.159 13 A CA 0.653 52.710 52.037 0.033 0.000 0.656 13 A CB -0.164 18.859 19.000 0.038 0.000 0.800 13 A HN 0.382 nan 8.150 nan 0.000 0.453 14 L N -0.626 120.598 121.223 0.002 0.000 2.607 14 L HA 0.167 4.507 4.340 0.000 0.000 0.228 14 L C 0.570 177.489 176.870 0.082 0.000 1.123 14 L CA -0.280 54.574 54.840 0.023 0.000 0.890 14 L CB -0.300 41.779 42.059 0.033 0.000 1.103 14 L HN 0.329 nan 8.230 nan 0.000 0.468 15 E N 2.012 122.233 120.200 0.035 0.000 2.404 15 E HA 0.015 4.365 4.350 0.000 0.000 0.261 15 E C -1.365 175.136 176.600 -0.166 0.000 1.074 15 E CA -1.050 55.334 56.400 -0.027 0.000 0.917 15 E CB 0.829 30.523 29.700 -0.009 0.000 0.965 15 E HN -0.031 nan 8.360 nan 0.000 0.433 16 P HA -0.002 nan 4.420 nan 0.000 0.257 16 P C 0.098 177.305 177.300 -0.156 0.000 1.281 16 P CA 0.488 63.457 63.100 -0.219 0.000 0.826 16 P CB 0.405 31.985 31.700 -0.200 0.000 1.237 17 H N 0.717 119.863 119.070 0.127 0.000 2.326 17 H HA 0.131 4.687 4.556 0.000 0.000 0.301 17 H C 1.042 176.548 175.328 0.297 0.000 1.081 17 H CA 0.945 57.108 56.048 0.193 0.000 1.334 17 H CB 0.118 29.946 29.762 0.111 0.000 1.385 17 H HN 0.228 nan 8.280 nan 0.000 0.504 18 I N 2.703 123.468 120.570 0.326 0.000 2.468 18 I HA 0.049 4.219 4.170 0.000 0.000 0.285 18 I C -0.395 175.849 176.117 0.212 0.000 1.039 18 I CA -1.000 60.505 61.300 0.343 0.000 1.074 18 I CB 1.748 39.974 38.000 0.377 0.000 1.228 18 I HN 0.126 nan 8.210 nan 0.000 0.436 19 N N 5.097 123.888 118.700 0.152 0.000 2.371 19 N HA 0.200 4.941 4.740 0.000 0.000 0.243 19 N C 0.949 176.526 175.510 0.112 0.000 1.287 19 N CA -0.050 53.054 53.050 0.090 0.000 0.911 19 N CB 0.820 39.324 38.487 0.028 0.000 1.142 19 N HN 0.632 nan 8.380 nan 0.000 0.451 20 A N -0.096 122.776 122.820 0.088 0.000 1.933 20 A HA -0.242 4.078 4.320 0.000 0.000 0.218 20 A C 2.088 179.693 177.584 0.035 0.000 1.175 20 A CA 1.649 53.745 52.037 0.097 0.000 0.628 20 A CB -1.063 17.993 19.000 0.094 0.000 0.814 20 A HN 0.878 nan 8.150 nan 0.000 0.444 21 Q N -0.328 119.484 119.800 0.021 0.000 2.061 21 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 21 Q C 1.978 177.983 176.000 0.008 0.000 0.984 21 Q CA 1.876 57.674 55.803 -0.008 0.000 0.846 21 Q CB -0.251 28.487 28.738 0.001 0.000 0.902 21 Q HN 0.722 nan 8.270 nan 0.000 0.421 22 I N 0.151 120.758 120.570 0.063 0.000 2.142 22 I HA -0.315 3.855 4.170 0.000 0.000 0.240 22 I C 2.373 178.603 176.117 0.188 0.000 1.078 22 I CA 0.858 62.226 61.300 0.114 0.000 1.343 22 I CB -0.270 37.821 38.000 0.152 0.000 1.046 22 I HN 0.364 nan 8.210 nan 0.000 0.405 23 M N -0.018 119.703 119.600 0.201 0.000 2.082 23 M HA -0.292 4.188 4.480 0.000 0.000 0.258 23 M C 2.320 178.611 176.300 -0.015 0.000 1.069 23 M CA 1.834 57.277 55.300 0.238 0.000 1.102 23 M CB -1.431 31.342 32.600 0.288 0.000 1.336 23 M HN 0.344 nan 8.290 nan 0.000 0.404 24 Q N 0.265 119.827 119.800 -0.396 0.000 2.050 24 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 24 Q C 2.164 177.980 176.000 -0.306 0.000 0.980 24 Q CA 1.331 56.583 55.803 -0.918 0.000 0.840 24 Q CB -0.047 28.169 28.738 -0.870 0.000 0.898 24 Q HN 0.485 nan 8.270 nan 0.000 0.424 25 L N -0.581 120.589 121.223 -0.089 0.000 2.056 25 L HA -0.208 4.132 4.340 0.000 0.000 0.207 25 L C 2.514 179.516 176.870 0.220 0.000 1.078 25 L CA 1.569 56.429 54.840 0.033 0.000 0.749 25 L CB -0.531 41.574 42.059 0.078 0.000 0.901 25 L HN 0.454 nan 8.230 nan 0.000 0.433 26 H N -1.699 117.484 119.070 0.187 0.000 2.319 26 H HA -0.265 4.291 4.556 0.000 0.000 0.299 26 H C 2.356 177.941 175.328 0.427 0.000 1.092 26 H CA 1.865 58.120 56.048 0.344 0.000 1.302 26 H CB 0.308 30.377 29.762 0.512 0.000 1.373 26 H HN 0.358 nan 8.280 nan 0.000 0.497 27 H N -0.360 118.844 119.070 0.223 0.000 2.306 27 H HA -0.046 4.510 4.556 0.000 0.000 0.307 27 H C 2.512 177.897 175.328 0.096 0.000 1.061 27 H CA 1.893 57.992 56.048 0.086 0.000 1.359 27 H CB -0.256 29.373 29.762 -0.222 0.000 1.407 27 H HN 0.265 nan 8.280 nan 0.000 0.517 28 S N -0.424 115.250 115.700 -0.043 0.000 2.453 28 S HA -0.024 4.446 4.470 0.000 0.000 0.231 28 S C 1.607 176.123 174.600 -0.140 0.000 1.005 28 S CA 0.648 58.769 58.200 -0.131 0.000 0.949 28 S CB 0.104 63.289 63.200 -0.025 0.000 0.774 28 S HN 0.265 nan 8.310 nan 0.000 0.510 29 K N 0.431 120.762 120.400 -0.115 0.000 2.313 29 K HA 0.267 4.587 4.320 0.000 0.000 0.215 29 K C 2.126 178.547 176.600 -0.297 0.000 1.109 29 K CA 0.719 56.876 56.287 -0.216 0.000 0.895 29 K CB -1.006 31.326 32.500 -0.280 0.000 1.234 29 K HN 0.411 nan 8.250 nan 0.000 0.463 30 H N 0.497 119.442 119.070 -0.208 0.000 2.270 30 H HA -0.129 4.427 4.556 0.000 0.000 0.299 30 H C 2.245 177.319 175.328 -0.423 0.000 1.077 30 H CA 1.793 57.599 56.048 -0.403 0.000 1.294 30 H CB -0.160 29.350 29.762 -0.420 0.000 1.371 30 H HN 0.263 nan 8.280 nan 0.000 0.491 31 H N 1.101 120.114 119.070 -0.095 0.000 2.353 31 H HA -0.018 4.538 4.556 0.000 0.000 0.300 31 H C 2.237 177.532 175.328 -0.055 0.000 1.090 31 H CA 1.436 57.491 56.048 0.011 0.000 1.327 31 H CB -0.392 29.546 29.762 0.293 0.000 1.383 31 H HN 0.341 nan 8.280 nan 0.000 0.508 32 A N 1.112 123.895 122.820 -0.063 0.000 1.892 32 A HA -0.201 4.119 4.320 0.000 0.000 0.218 32 A C 2.772 180.281 177.584 -0.124 0.000 1.188 32 A CA 2.637 54.582 52.037 -0.154 0.000 0.631 32 A CB -1.392 17.497 19.000 -0.185 0.000 0.822 32 A HN 0.581 nan 8.150 nan 0.000 0.447 33 A N -1.597 121.102 122.820 -0.202 0.000 1.940 33 A HA -0.116 4.204 4.320 0.000 0.000 0.219 33 A C 2.103 179.599 177.584 -0.148 0.000 1.176 33 A CA 1.552 53.456 52.037 -0.221 0.000 0.631 33 A CB -0.844 17.947 19.000 -0.348 0.000 0.814 33 A HN 0.687 nan 8.150 nan 0.000 0.446 34 Y N -0.486 119.791 120.300 -0.038 0.000 2.145 34 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 34 Y C 2.793 178.664 175.900 -0.048 0.000 1.145 34 Y CA 1.349 59.419 58.100 -0.050 0.000 1.148 34 Y CB -0.279 38.143 38.460 -0.063 0.000 0.981 34 Y HN 0.282 nan 8.280 nan 0.000 0.507 35 V N -0.349 119.610 119.914 0.075 0.000 2.427 35 V HA -0.215 3.905 4.120 0.000 0.000 0.248 35 V C 1.696 177.759 176.094 -0.051 0.000 1.051 35 V CA 2.105 64.326 62.300 -0.133 0.000 1.048 35 V CB -0.530 31.100 31.823 -0.323 0.000 0.666 35 V HN 0.335 nan 8.190 nan 0.000 0.456 36 N N 1.775 120.455 118.700 -0.034 0.000 2.084 36 N HA -0.165 4.575 4.740 0.000 0.000 0.190 36 N C 1.757 177.281 175.510 0.022 0.000 1.030 36 N CA 2.361 55.402 53.050 -0.015 0.000 0.849 36 N CB -0.928 37.539 38.487 -0.034 0.000 1.012 36 N HN 0.736 nan 8.380 nan 0.000 0.423 37 N N 0.204 118.930 118.700 0.043 0.000 2.244 37 N HA -0.087 4.653 4.740 0.000 0.000 0.183 37 N C 1.625 177.196 175.510 0.102 0.000 1.016 37 N CA 0.196 53.296 53.050 0.084 0.000 0.866 37 N CB -0.017 38.547 38.487 0.127 0.000 0.980 37 N HN 0.065 nan 8.380 nan 0.000 0.430 38 L N 1.620 122.893 121.223 0.084 0.000 2.017 38 L HA -0.081 4.259 4.340 0.000 0.000 0.208 38 L C 1.538 178.475 176.870 0.111 0.000 1.073 38 L CA 1.700 56.584 54.840 0.073 0.000 0.745 38 L CB -0.635 41.410 42.059 -0.023 0.000 0.894 38 L HN 0.128 nan 8.230 nan 0.000 0.432 39 N N -0.496 118.270 118.700 0.110 0.000 2.223 39 N HA -0.142 4.598 4.740 0.000 0.000 0.185 39 N C 1.873 177.446 175.510 0.104 0.000 1.016 39 N CA 1.631 54.760 53.050 0.132 0.000 0.863 39 N CB -0.334 38.207 38.487 0.090 0.000 0.983 39 N HN 0.312 nan 8.380 nan 0.000 0.429 40 V N 1.048 121.014 119.914 0.086 0.000 2.307 40 V HA -0.168 3.952 4.120 0.000 0.000 0.245 40 V C 2.189 178.340 176.094 0.095 0.000 1.045 40 V CA 1.703 64.047 62.300 0.075 0.000 1.024 40 V CB -0.848 31.012 31.823 0.062 0.000 0.651 40 V HN 0.325 nan 8.190 nan 0.000 0.449 41 T N -0.659 113.971 114.554 0.125 0.000 2.777 41 T HA -0.175 4.175 4.350 0.000 0.000 0.266 41 T C 1.818 176.668 174.700 0.249 0.000 1.040 41 T CA 1.429 63.630 62.100 0.168 0.000 1.141 41 T CB -0.199 68.791 68.868 0.205 0.000 0.868 41 T HN 0.538 nan 8.240 nan 0.000 0.444 42 E N 0.509 120.846 120.200 0.228 0.000 2.106 42 E HA -0.135 4.215 4.350 0.000 0.000 0.192 42 E C 2.388 179.109 176.600 0.201 0.000 0.984 42 E CA 0.614 57.158 56.400 0.240 0.000 0.806 42 E CB -0.011 29.807 29.700 0.196 0.000 0.750 42 E HN 0.351 nan 8.360 nan 0.000 0.458 43 E N 1.480 121.763 120.200 0.140 0.000 2.072 43 E HA -0.187 4.164 4.350 0.000 0.000 0.191 43 E C 1.667 178.318 176.600 0.086 0.000 0.985 43 E CA 1.150 57.608 56.400 0.096 0.000 0.801 43 E CB 0.129 29.869 29.700 0.067 0.000 0.750 43 E HN 0.146 nan 8.360 nan 0.000 0.452 44 K N -0.747 119.698 120.400 0.075 0.000 2.148 44 K HA -0.139 4.181 4.320 0.000 0.000 0.204 44 K C 2.212 178.805 176.600 -0.011 0.000 1.050 44 K CA 1.023 57.317 56.287 0.012 0.000 0.942 44 K CB -0.217 32.265 32.500 -0.029 0.000 0.724 44 K HN 0.124 nan 8.250 nan 0.000 0.446 45 Y N 1.586 121.909 120.300 0.039 0.000 2.181 45 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 45 Y C 2.670 178.589 175.900 0.032 0.000 1.146 45 Y CA 1.586 59.709 58.100 0.037 0.000 1.164 45 Y CB -0.227 38.260 38.460 0.044 0.000 0.982 45 Y HN 0.083 nan 8.280 nan 0.000 0.515 46 Q N 0.379 120.299 119.800 0.200 0.000 2.135 46 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 46 Q C 1.910 177.958 176.000 0.080 0.000 0.981 46 Q CA 1.943 57.820 55.803 0.123 0.000 0.856 46 Q CB -0.098 28.694 28.738 0.091 0.000 0.902 46 Q HN 0.316 nan 8.270 nan 0.000 0.425 47 E N -0.378 119.856 120.200 0.056 0.000 2.072 47 E HA -0.102 4.248 4.350 0.000 0.000 0.190 47 E C 1.878 178.489 176.600 0.018 0.000 0.982 47 E CA 1.107 57.524 56.400 0.028 0.000 0.803 47 E CB -0.429 29.278 29.700 0.012 0.000 0.755 47 E HN 0.476 nan 8.360 nan 0.000 0.453 48 A N 1.242 124.064 122.820 0.003 0.000 1.902 48 A HA -0.149 4.171 4.320 0.000 0.000 0.217 48 A C 2.242 179.845 177.584 0.031 0.000 1.181 48 A CA 1.121 53.151 52.037 -0.012 0.000 0.623 48 A CB -0.567 18.381 19.000 -0.086 0.000 0.818 48 A HN 0.214 nan 8.150 nan 0.000 0.443 49 L N -0.213 121.054 121.223 0.074 0.000 2.046 49 L HA -0.045 4.295 4.340 0.000 0.000 0.208 49 L C 2.729 179.630 176.870 0.052 0.000 1.077 49 L CA 2.090 56.980 54.840 0.083 0.000 0.747 49 L CB -0.830 41.297 42.059 0.114 0.000 0.896 49 L HN 0.352 nan 8.230 nan 0.000 0.432 50 A N -1.004 121.843 122.820 0.045 0.000 1.978 50 A HA -0.226 4.094 4.320 0.000 0.000 0.220 50 A C 2.263 179.861 177.584 0.024 0.000 1.170 50 A CA 1.882 53.938 52.037 0.032 0.000 0.636 50 A CB -0.458 18.559 19.000 0.028 0.000 0.810 50 A HN 0.514 nan 8.150 nan 0.000 0.448 51 K N -1.818 118.595 120.400 0.021 0.000 2.400 51 K HA 0.225 4.545 4.320 0.000 0.000 0.194 51 K C 0.990 177.599 176.600 0.015 0.000 1.033 51 K CA 0.460 56.755 56.287 0.014 0.000 1.021 51 K CB 0.042 32.546 32.500 0.008 0.000 0.808 51 K HN 0.638 nan 8.250 nan 0.000 0.505 52 G N 2.754 111.567 108.800 0.022 0.000 2.176 52 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 52 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 52 G C -0.495 174.416 174.900 0.018 0.000 1.024 52 G CA 0.241 45.354 45.100 0.022 0.000 0.755 52 G HN 0.350 nan 8.290 nan 0.000 0.507 53 D N 0.570 120.978 120.400 0.013 0.000 2.483 53 D HA 0.416 5.056 4.640 0.000 0.000 0.220 53 D C 1.701 178.004 176.300 0.005 0.000 1.173 53 D CA -0.058 53.944 54.000 0.003 0.000 0.964 53 D CB 0.758 41.552 40.800 -0.010 0.000 1.046 53 D HN 0.057 nan 8.370 nan 0.000 0.517 54 V N 3.130 123.053 119.914 0.014 0.000 2.343 54 V HA -0.226 3.894 4.120 0.000 0.000 0.247 54 V C 2.472 178.574 176.094 0.012 0.000 1.051 54 V CA 1.742 64.056 62.300 0.023 0.000 1.036 54 V CB -0.697 31.140 31.823 0.024 0.000 0.654 54 V HN 0.511 nan 8.190 nan 0.000 0.451 55 T N 0.601 115.155 114.554 0.001 0.000 2.684 55 T HA -0.209 4.141 4.350 0.000 0.000 0.267 55 T C 2.096 176.781 174.700 -0.025 0.000 1.036 55 T CA 1.860 63.957 62.100 -0.006 0.000 1.148 55 T CB -0.472 68.391 68.868 -0.007 0.000 0.863 55 T HN 0.588 nan 8.240 nan 0.000 0.436 56 A N 1.204 123.997 122.820 -0.045 0.000 1.902 56 A HA -0.184 4.136 4.320 0.000 0.000 0.217 56 A C 2.278 179.762 177.584 -0.167 0.000 1.181 56 A CA 1.673 53.654 52.037 -0.093 0.000 0.623 56 A CB -0.682 18.262 19.000 -0.094 0.000 0.818 56 A HN 0.570 nan 8.150 nan 0.000 0.443 57 Q N -0.626 119.101 119.800 -0.122 0.000 2.084 57 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 57 Q C 2.030 178.039 176.000 0.016 0.000 0.978 57 Q CA 1.610 57.348 55.803 -0.108 0.000 0.844 57 Q CB -0.305 28.511 28.738 0.130 0.000 0.898 57 Q HN 0.751 nan 8.270 nan 0.000 0.426 58 I N 0.297 120.889 120.570 0.036 0.000 2.353 58 I HA -0.211 3.959 4.170 0.000 0.000 0.248 58 I C 2.306 178.446 176.117 0.039 0.000 1.119 58 I CA 0.744 62.082 61.300 0.064 0.000 1.417 58 I CB -0.299 37.728 38.000 0.045 0.000 1.078 58 I HN 0.143 nan 8.210 nan 0.000 0.421 59 A N 0.402 123.216 122.820 -0.010 0.000 2.015 59 A HA -0.132 4.188 4.320 0.000 0.000 0.219 59 A C 2.068 179.643 177.584 -0.015 0.000 1.163 59 A CA 1.207 53.235 52.037 -0.014 0.000 0.646 59 A CB -0.433 18.547 19.000 -0.033 0.000 0.806 59 A HN 0.301 nan 8.150 nan 0.000 0.448 60 L N -0.064 121.112 121.223 -0.079 0.000 2.395 60 L HA -0.053 4.287 4.340 0.000 0.000 0.218 60 L C 2.415 179.398 176.870 0.189 0.000 1.130 60 L CA 1.261 56.049 54.840 -0.087 0.000 0.826 60 L CB -0.910 40.767 42.059 -0.636 0.000 0.941 60 L HN 0.480 nan 8.230 nan 0.000 0.451 61 Q N -0.242 119.699 119.800 0.234 0.000 2.096 61 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 61 Q C -0.329 175.782 176.000 0.185 0.000 0.982 61 Q CA 1.876 57.832 55.803 0.255 0.000 0.850 61 Q CB -1.165 27.680 28.738 0.177 0.000 0.901 61 Q HN 0.415 nan 8.270 nan 0.000 0.422 62 P HA -0.159 nan 4.420 nan 0.000 0.215 62 P C 0.924 178.338 177.300 0.189 0.000 1.153 62 P CA 1.878 65.055 63.100 0.128 0.000 0.853 62 P CB -0.093 31.649 31.700 0.071 0.000 0.788 63 A N -0.403 122.530 122.820 0.189 0.000 1.930 63 A HA -0.137 4.183 4.320 0.000 0.000 0.217 63 A C 2.121 179.865 177.584 0.267 0.000 1.175 63 A CA 1.090 53.274 52.037 0.245 0.000 0.627 63 A CB -1.587 17.525 19.000 0.187 0.000 0.815 63 A HN 0.119 nan 8.150 nan 0.000 0.443 64 L N -0.122 121.253 121.223 0.253 0.000 2.056 64 L HA -0.113 4.227 4.340 0.000 0.000 0.207 64 L C 2.239 179.185 176.870 0.126 0.000 1.078 64 L CA 2.625 57.584 54.840 0.198 0.000 0.749 64 L CB -0.886 41.298 42.059 0.209 0.000 0.901 64 L HN 0.539 nan 8.230 nan 0.000 0.433 65 K N -1.020 119.466 120.400 0.144 0.000 2.057 65 K HA -0.243 4.077 4.320 0.000 0.000 0.206 65 K C 2.220 178.911 176.600 0.151 0.000 1.050 65 K CA 1.580 57.933 56.287 0.110 0.000 0.935 65 K CB -0.367 32.203 32.500 0.118 0.000 0.715 65 K HN 0.234 nan 8.250 nan 0.000 0.439 66 F N 1.393 121.387 119.950 0.073 0.000 2.084 66 F HA -0.170 4.357 4.527 0.000 0.000 0.296 66 F C 1.525 177.348 175.800 0.038 0.000 1.111 66 F CA 2.008 60.065 58.000 0.094 0.000 1.224 66 F CB -0.088 39.015 39.000 0.171 0.000 0.991 66 F HN 0.145 nan 8.300 nan 0.000 0.471 67 N N -0.275 118.478 118.700 0.089 0.000 2.207 67 N HA -0.028 4.712 4.740 0.000 0.000 0.182 67 N C 2.014 177.489 175.510 -0.060 0.000 1.020 67 N CA 1.016 54.075 53.050 0.016 0.000 0.858 67 N CB -0.675 37.922 38.487 0.183 0.000 0.991 67 N HN 0.370 nan 8.380 nan 0.000 0.427 68 G N 0.135 108.917 108.800 -0.030 0.000 2.422 68 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 68 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 68 G C 1.533 176.361 174.900 -0.120 0.000 1.146 68 G CA 0.910 45.968 45.100 -0.071 0.000 0.769 68 G HN 0.390 nan 8.290 nan 0.000 0.547 69 G N 0.760 109.466 108.800 -0.157 0.000 2.408 69 G HA2 0.081 4.041 3.960 0.000 0.000 0.217 69 G HA3 0.081 4.041 3.960 0.000 0.000 0.217 69 G C 1.761 176.440 174.900 -0.368 0.000 1.150 69 G CA 1.301 46.264 45.100 -0.228 0.000 0.776 69 G HN 0.562 nan 8.290 nan 0.000 0.542 70 G N -0.034 108.432 108.800 -0.556 0.000 2.418 70 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 70 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 70 G C 1.619 176.326 174.900 -0.321 0.000 1.158 70 G CA 1.423 45.984 45.100 -0.897 0.000 0.771 70 G HN 0.523 nan 8.290 nan 0.000 0.545 71 H N 0.895 119.818 119.070 -0.245 0.000 2.299 71 H HA 0.074 4.630 4.556 0.000 0.000 0.302 71 H C 2.551 177.810 175.328 -0.114 0.000 1.078 71 H CA 1.446 57.471 56.048 -0.039 0.000 1.323 71 H CB -0.397 29.386 29.762 0.035 0.000 1.381 71 H HN 0.320 nan 8.280 nan 0.000 0.498 72 I N 0.426 120.850 120.570 -0.243 0.000 2.118 72 I HA -0.370 3.800 4.170 0.000 0.000 0.241 72 I C 2.146 178.054 176.117 -0.348 0.000 1.070 72 I CA 1.620 62.730 61.300 -0.317 0.000 1.327 72 I CB -0.382 37.450 38.000 -0.280 0.000 1.034 72 I HN 0.336 nan 8.210 nan 0.000 0.405 73 N N 0.209 118.625 118.700 -0.474 0.000 2.084 73 N HA -0.203 4.537 4.740 0.000 0.000 0.190 73 N C 1.858 176.950 175.510 -0.696 0.000 1.030 73 N CA 1.725 54.325 53.050 -0.751 0.000 0.849 73 N CB -0.798 36.802 38.487 -1.478 0.000 1.012 73 N HN 0.497 nan 8.380 nan 0.000 0.423 74 H N 0.155 118.891 119.070 -0.557 0.000 2.423 74 H HA 0.150 4.706 4.556 0.000 0.000 0.297 74 H C 2.135 176.995 175.328 -0.780 0.000 1.075 74 H CA 1.285 56.898 56.048 -0.725 0.000 1.342 74 H CB -0.052 29.160 29.762 -0.918 0.000 1.395 74 H HN 0.118 nan 8.280 nan 0.000 0.530 75 S N -0.001 115.553 115.700 -0.243 0.000 2.382 75 S HA -0.118 4.352 4.470 0.000 0.000 0.228 75 S C 2.138 176.740 174.600 0.002 0.000 1.027 75 S CA 1.152 59.384 58.200 0.054 0.000 0.991 75 S CB -0.139 63.065 63.200 0.006 0.000 0.823 75 S HN 0.314 nan 8.310 nan 0.000 0.469 76 I N 0.130 120.666 120.570 -0.057 0.000 2.286 76 I HA -0.123 4.048 4.170 0.000 0.000 0.245 76 I C 2.108 178.290 176.117 0.109 0.000 1.104 76 I CA 0.925 62.260 61.300 0.059 0.000 1.397 76 I CB -0.328 37.751 38.000 0.132 0.000 1.072 76 I HN 0.192 nan 8.210 nan 0.000 0.417 77 F N 1.258 121.098 119.950 -0.182 0.000 2.091 77 F HA -0.257 4.270 4.527 0.000 0.000 0.299 77 F C 2.109 177.917 175.800 0.012 0.000 1.103 77 F CA 1.454 59.355 58.000 -0.164 0.000 1.228 77 F CB -0.724 38.087 39.000 -0.314 0.000 0.984 77 F HN 0.067 nan 8.300 nan 0.000 0.477 78 W N 0.068 121.463 121.300 0.158 0.000 2.338 78 W HA -0.261 4.399 4.660 -0.000 0.000 0.304 78 W C 2.687 179.254 176.519 0.080 0.000 1.212 78 W CA 1.316 58.701 57.345 0.067 0.000 1.264 78 W CB -1.190 28.321 29.460 0.084 0.000 1.142 78 W HN 0.099 nan 8.180 nan 0.000 0.512 79 T N -2.778 111.945 114.554 0.281 0.000 2.995 79 T HA -0.077 4.273 4.350 0.000 0.000 0.269 79 T C 1.139 175.907 174.700 0.113 0.000 1.091 79 T CA 1.245 63.462 62.100 0.195 0.000 1.128 79 T CB -0.725 68.234 68.868 0.152 0.000 0.891 79 T HN 0.254 nan 8.240 nan 0.000 0.492 80 N N 0.406 119.138 118.700 0.053 0.000 2.515 80 N HA 0.209 4.949 4.740 0.000 0.000 0.185 80 N C -0.129 175.294 175.510 -0.145 0.000 1.109 80 N CA 0.081 53.107 53.050 -0.040 0.000 0.903 80 N CB -0.041 38.432 38.487 -0.022 0.000 0.969 80 N HN 0.441 nan 8.380 nan 0.000 0.450 81 L N -0.635 120.527 121.223 -0.102 0.000 2.322 81 L HA 0.560 4.900 4.340 0.000 0.000 0.269 81 L C -0.186 176.592 176.870 -0.153 0.000 1.012 81 L CA -0.713 54.022 54.840 -0.175 0.000 0.815 81 L CB 1.975 43.904 42.059 -0.218 0.000 1.295 81 L HN -0.218 nan 8.230 nan 0.000 0.438 82 S N 0.358 115.891 115.700 -0.279 0.000 2.542 82 S HA 0.420 4.890 4.470 0.000 0.000 0.276 82 S C -2.360 172.076 174.600 -0.275 0.000 1.148 82 S CA -0.862 57.162 58.200 -0.294 0.000 0.886 82 S CB 2.013 65.154 63.200 -0.098 0.000 1.109 82 S HN 0.425 nan 8.310 nan 0.000 0.458 83 P HA -0.030 nan 4.420 nan 0.000 0.218 83 P C 0.434 177.705 177.300 -0.047 0.000 1.149 83 P CA 1.049 64.059 63.100 -0.149 0.000 0.817 83 P CB -0.058 31.567 31.700 -0.125 0.000 0.785 84 N N -0.123 118.556 118.700 -0.036 0.000 2.336 84 N HA 0.045 4.785 4.740 0.000 0.000 0.189 84 N C 1.403 176.926 175.510 0.021 0.000 1.113 84 N CA 0.292 53.346 53.050 0.007 0.000 0.858 84 N CB -0.167 38.330 38.487 0.016 0.000 0.970 84 N HN 0.148 nan 8.380 nan 0.000 0.471 85 G N -0.036 108.760 108.800 -0.006 0.000 2.527 85 G HA2 0.410 4.370 3.960 0.000 0.000 0.279 85 G HA3 0.410 4.370 3.960 0.000 0.000 0.279 85 G C 0.593 175.532 174.900 0.065 0.000 1.374 85 G CA 0.443 45.553 45.100 0.016 0.000 1.053 85 G HN 0.420 nan 8.290 nan 0.000 0.539 86 G N -2.985 105.890 108.800 0.125 0.000 2.566 86 G HA2 0.536 4.496 3.960 0.000 0.000 0.599 86 G HA3 0.536 4.496 3.960 0.000 0.000 0.599 86 G C 0.787 175.882 174.900 0.326 0.000 1.292 86 G CA 0.406 45.628 45.100 0.203 0.000 0.922 86 G HN 2.817 nan 8.290 nan 0.000 0.514 87 G N -0.895 108.058 108.800 0.254 0.000 2.562 87 G HA2 0.190 4.150 3.960 0.000 0.000 0.250 87 G HA3 0.190 4.150 3.960 0.000 0.000 0.250 87 G C -0.076 174.822 174.900 -0.003 0.000 1.269 87 G CA 1.056 46.225 45.100 0.115 0.000 0.919 87 G HN 1.621 nan 8.290 nan 0.000 0.574 88 E N 1.013 120.953 120.200 -0.434 0.000 2.320 88 E HA 0.603 4.953 4.350 0.000 0.000 0.264 88 E C -2.186 173.779 176.600 -1.059 0.000 0.923 88 E CA -1.578 54.126 56.400 -1.160 0.000 0.796 88 E CB 2.531 31.452 29.700 -1.298 0.000 1.262 88 E HN 0.497 nan 8.360 nan 0.000 0.428 89 P HA 0.293 nan 4.420 nan 0.000 0.302 89 P C -0.966 176.053 177.300 -0.468 0.000 1.307 89 P CA -0.434 62.205 63.100 -0.768 0.000 0.754 89 P CB 1.220 32.438 31.700 -0.804 0.000 1.298 90 K N -2.177 118.063 120.400 -0.266 0.000 2.399 90 K HA 0.558 4.878 4.320 0.000 0.000 0.260 90 K C 0.395 176.914 176.600 -0.136 0.000 1.049 90 K CA -0.449 55.724 56.287 -0.190 0.000 0.890 90 K CB 0.757 33.183 32.500 -0.123 0.000 1.430 90 K HN 0.722 nan 8.250 nan 0.000 0.459 91 G N 1.028 109.769 108.800 -0.097 0.000 2.627 91 G HA2 -0.397 3.563 3.960 0.000 0.000 0.312 91 G HA3 -0.397 3.563 3.960 0.000 0.000 0.312 91 G C 0.889 175.754 174.900 -0.059 0.000 1.299 91 G CA 0.912 45.977 45.100 -0.058 0.000 0.989 91 G HN 0.776 nan 8.290 nan 0.000 0.547 92 E N -0.565 119.630 120.200 -0.007 0.000 2.097 92 E HA -0.153 4.197 4.350 0.000 0.000 0.196 92 E C 2.667 179.203 176.600 -0.107 0.000 1.000 92 E CA 1.456 57.878 56.400 0.038 0.000 0.804 92 E CB -0.165 29.649 29.700 0.191 0.000 0.740 92 E HN 0.429 nan 8.360 nan 0.000 0.454 93 L N 0.534 121.598 121.223 -0.266 0.000 2.017 93 L HA -0.199 4.141 4.340 0.000 0.000 0.208 93 L C 2.550 179.197 176.870 -0.371 0.000 1.073 93 L CA 0.887 55.369 54.840 -0.597 0.000 0.745 93 L CB -0.191 41.612 42.059 -0.427 0.000 0.894 93 L HN 0.242 nan 8.230 nan 0.000 0.432 94 L N 0.090 121.148 121.223 -0.275 0.000 2.131 94 L HA -0.210 4.130 4.340 0.000 0.000 0.210 94 L C 2.523 179.303 176.870 -0.150 0.000 1.092 94 L CA 1.646 56.339 54.840 -0.245 0.000 0.759 94 L CB -0.667 41.237 42.059 -0.258 0.000 0.903 94 L HN 0.255 nan 8.230 nan 0.000 0.435 95 E N 0.027 120.155 120.200 -0.120 0.000 2.038 95 E HA -0.224 4.126 4.350 0.000 0.000 0.195 95 E C 2.223 178.797 176.600 -0.043 0.000 1.000 95 E CA 1.478 57.843 56.400 -0.059 0.000 0.803 95 E CB -0.680 29.006 29.700 -0.023 0.000 0.750 95 E HN 0.598 nan 8.360 nan 0.000 0.448 96 A N 1.507 124.288 122.820 -0.065 0.000 1.883 96 A HA -0.187 4.133 4.320 0.000 0.000 0.217 96 A C 2.403 179.971 177.584 -0.026 0.000 1.186 96 A CA 1.453 53.477 52.037 -0.021 0.000 0.624 96 A CB -0.824 18.153 19.000 -0.039 0.000 0.822 96 A HN 0.187 nan 8.150 nan 0.000 0.444 97 I N -0.750 119.794 120.570 -0.044 0.000 2.118 97 I HA -0.335 3.835 4.170 0.000 0.000 0.241 97 I C 2.576 178.778 176.117 0.141 0.000 1.070 97 I CA 2.093 63.445 61.300 0.087 0.000 1.327 97 I CB -0.358 37.595 38.000 -0.079 0.000 1.034 97 I HN 0.295 nan 8.210 nan 0.000 0.405 98 K N 0.146 120.579 120.400 0.055 0.000 2.097 98 K HA -0.207 4.113 4.320 0.000 0.000 0.206 98 K C 2.257 178.873 176.600 0.027 0.000 1.049 98 K CA 1.269 57.590 56.287 0.058 0.000 0.933 98 K CB -0.187 32.325 32.500 0.021 0.000 0.717 98 K HN 0.191 nan 8.250 nan 0.000 0.442 99 R N 0.895 121.392 120.500 -0.006 0.000 2.070 99 R HA -0.150 4.190 4.340 0.000 0.000 0.232 99 R C 1.225 177.468 176.300 -0.095 0.000 1.138 99 R CA 2.079 58.162 56.100 -0.028 0.000 0.936 99 R CB -0.075 30.218 30.300 -0.011 0.000 0.839 99 R HN 0.140 nan 8.270 nan 0.000 0.429 100 D N -0.789 119.485 120.400 -0.209 0.000 2.234 100 D HA -0.093 4.547 4.640 0.000 0.000 0.205 100 D C 0.847 176.696 176.300 -0.752 0.000 0.962 100 D CA 1.122 54.802 54.000 -0.533 0.000 0.855 100 D CB 0.165 40.491 40.800 -0.791 0.000 0.951 100 D HN 0.307 nan 8.370 nan 0.000 0.500 101 F N -1.346 118.631 119.950 0.045 0.000 2.729 101 F HA 0.351 4.878 4.527 0.000 0.000 0.315 101 F C 1.829 177.657 175.800 0.046 0.000 1.102 101 F CA -0.001 58.038 58.000 0.066 0.000 1.204 101 F CB 1.213 40.300 39.000 0.146 0.000 1.052 101 F HN 0.001 nan 8.300 nan 0.000 0.551 102 G N 0.836 109.712 108.800 0.127 0.000 2.812 102 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 102 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 102 G C 0.324 175.280 174.900 0.092 0.000 1.275 102 G CA 0.194 45.347 45.100 0.088 0.000 0.769 102 G HN 0.803 nan 8.290 nan 0.000 0.527 103 S N -1.534 114.247 115.700 0.135 0.000 2.661 103 S HA 0.639 5.109 4.470 0.000 0.000 0.268 103 S C 0.311 175.019 174.600 0.180 0.000 1.162 103 S CA 0.393 58.667 58.200 0.124 0.000 0.817 103 S CB 0.931 64.178 63.200 0.078 0.000 1.141 103 S HN 1.294 nan 8.310 nan 0.000 0.477 104 F N 1.774 121.729 119.950 0.009 0.000 2.075 104 F HA 0.037 4.564 4.527 0.000 0.000 0.297 104 F C 1.725 177.534 175.800 0.015 0.000 1.113 104 F CA 2.262 60.267 58.000 0.009 0.000 1.218 104 F CB -0.722 38.219 39.000 -0.098 0.000 0.984 104 F HN 0.678 nan 8.300 nan 0.000 0.472 105 D N 0.395 120.734 120.400 -0.101 0.000 2.123 105 D HA -0.184 4.456 4.640 0.000 0.000 0.196 105 D C 2.189 178.336 176.300 -0.254 0.000 0.992 105 D CA 1.559 55.407 54.000 -0.253 0.000 0.833 105 D CB -0.318 40.419 40.800 -0.105 0.000 0.954 105 D HN 0.330 nan 8.370 nan 0.000 0.455 106 K N -0.437 119.903 120.400 -0.100 0.000 2.147 106 K HA -0.115 4.205 4.320 0.000 0.000 0.205 106 K C 2.006 178.546 176.600 -0.099 0.000 1.049 106 K CA 0.565 56.817 56.287 -0.057 0.000 0.936 106 K CB -0.218 32.313 32.500 0.051 0.000 0.722 106 K HN 0.172 nan 8.250 nan 0.000 0.446 107 F N 2.282 122.077 119.950 -0.258 0.000 2.146 107 F HA -0.109 4.418 4.527 0.000 0.000 0.298 107 F C 1.843 177.347 175.800 -0.493 0.000 1.096 107 F CA 1.379 59.113 58.000 -0.444 0.000 1.275 107 F CB -0.049 38.702 39.000 -0.416 0.000 1.008 107 F HN -0.217 nan 8.300 nan 0.000 0.480 108 K N 0.294 120.067 120.400 -1.044 0.000 2.057 108 K HA -0.195 4.125 4.320 0.000 0.000 0.207 108 K C 2.062 178.258 176.600 -0.673 0.000 1.049 108 K CA 1.970 57.496 56.287 -1.268 0.000 0.931 108 K CB -0.229 31.404 32.500 -1.445 0.000 0.714 108 K HN 0.413 nan 8.250 nan 0.000 0.440 109 E N 0.509 120.428 120.200 -0.469 0.000 2.051 109 E HA -0.194 4.156 4.350 0.000 0.000 0.192 109 E C 1.915 178.380 176.600 -0.226 0.000 0.991 109 E CA 1.405 57.643 56.400 -0.270 0.000 0.799 109 E CB 0.095 29.683 29.700 -0.187 0.000 0.748 109 E HN 0.213 nan 8.360 nan 0.000 0.449 110 K N 0.350 120.595 120.400 -0.257 0.000 2.057 110 K HA -0.159 4.161 4.320 0.000 0.000 0.207 110 K C 2.199 178.670 176.600 -0.215 0.000 1.049 110 K CA 0.879 57.053 56.287 -0.188 0.000 0.931 110 K CB -0.177 32.237 32.500 -0.143 0.000 0.714 110 K HN 0.036 nan 8.250 nan 0.000 0.440 111 L N 1.406 122.403 121.223 -0.377 0.000 2.056 111 L HA -0.123 4.217 4.340 0.000 0.000 0.207 111 L C 1.984 178.776 176.870 -0.130 0.000 1.078 111 L CA 1.932 56.618 54.840 -0.256 0.000 0.749 111 L CB -0.819 41.018 42.059 -0.369 0.000 0.901 111 L HN 0.098 nan 8.230 nan 0.000 0.433 112 T N 0.136 114.642 114.554 -0.079 0.000 2.684 112 T HA -0.208 4.142 4.350 0.000 0.000 0.267 112 T C 1.905 176.557 174.700 -0.081 0.000 1.036 112 T CA 1.613 63.690 62.100 -0.039 0.000 1.148 112 T CB -0.618 68.256 68.868 0.009 0.000 0.863 112 T HN 0.531 nan 8.240 nan 0.000 0.436 113 A N 1.284 124.053 122.820 -0.084 0.000 1.933 113 A HA 0.141 4.461 4.320 0.000 0.000 0.218 113 A C 2.611 180.165 177.584 -0.050 0.000 1.175 113 A CA 1.854 53.853 52.037 -0.064 0.000 0.628 113 A CB -1.006 17.959 19.000 -0.058 0.000 0.814 113 A HN 0.522 nan 8.150 nan 0.000 0.444 114 A N -0.673 122.118 122.820 -0.048 0.000 1.930 114 A HA -0.014 4.306 4.320 0.000 0.000 0.217 114 A C 2.421 179.986 177.584 -0.030 0.000 1.175 114 A CA 1.940 53.965 52.037 -0.019 0.000 0.627 114 A CB -0.668 18.335 19.000 0.005 0.000 0.815 114 A HN 0.452 nan 8.150 nan 0.000 0.443 115 S N -0.445 115.214 115.700 -0.069 0.000 2.371 115 S HA -0.085 4.385 4.470 0.000 0.000 0.224 115 S C 1.800 176.346 174.600 -0.089 0.000 1.029 115 S CA 1.320 59.461 58.200 -0.098 0.000 0.978 115 S CB -0.329 62.771 63.200 -0.167 0.000 0.833 115 S HN 0.316 nan 8.310 nan 0.000 0.466 116 V N 1.693 121.554 119.914 -0.090 0.000 2.667 116 V HA -0.045 4.075 4.120 0.000 0.000 0.252 116 V C 2.411 178.473 176.094 -0.054 0.000 1.065 116 V CA 1.647 63.897 62.300 -0.083 0.000 1.083 116 V CB -1.181 30.592 31.823 -0.083 0.000 0.692 116 V HN 0.590 nan 8.190 nan 0.000 0.468 117 G N -0.504 108.272 108.800 -0.041 0.000 2.744 117 G HA2 -0.042 3.918 3.960 0.000 0.000 0.211 117 G HA3 -0.042 3.918 3.960 0.000 0.000 0.211 117 G C 0.793 175.682 174.900 -0.018 0.000 1.143 117 G CA 0.471 45.556 45.100 -0.024 0.000 0.788 117 G HN 0.381 nan 8.290 nan 0.000 0.534 118 V N 0.995 120.895 119.914 -0.022 0.000 2.446 118 V HA 0.235 4.355 4.120 0.000 0.000 0.276 118 V C -0.257 175.816 176.094 -0.035 0.000 1.030 118 V CA -0.377 61.912 62.300 -0.019 0.000 1.033 118 V CB 0.620 32.432 31.823 -0.019 0.000 0.993 118 V HN 0.410 nan 8.190 nan 0.000 0.477 119 Q N 6.041 125.822 119.800 -0.032 0.000 2.337 119 Q HA 0.586 4.926 4.340 0.000 0.000 0.255 119 Q C 0.656 176.614 176.000 -0.071 0.000 0.997 119 Q CA 0.504 56.283 55.803 -0.041 0.000 0.925 119 Q CB 1.290 30.011 28.738 -0.028 0.000 1.212 119 Q HN 1.286 nan 8.270 nan 0.000 0.436 120 G N 1.940 110.682 108.800 -0.097 0.000 2.466 120 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 120 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 120 G C -0.639 174.101 174.900 -0.266 0.000 1.237 120 G CA -0.701 44.300 45.100 -0.166 0.000 0.954 120 G HN 0.506 nan 8.290 nan 0.000 0.580 121 S N 0.556 115.988 115.700 -0.448 0.000 2.554 121 S HA 0.798 5.268 4.470 0.000 0.000 0.278 121 S C 0.691 175.010 174.600 -0.468 0.000 1.242 121 S CA 0.770 58.465 58.200 -0.841 0.000 1.051 121 S CB 1.144 63.264 63.200 -1.799 0.000 0.986 121 S HN 2.158 nan 8.310 nan 0.000 0.502 122 G N 0.930 109.558 108.800 -0.287 0.000 2.341 122 G HA2 0.501 4.461 3.960 0.000 0.000 0.299 122 G HA3 0.501 4.461 3.960 0.000 0.000 0.299 122 G C -2.616 172.379 174.900 0.158 0.000 1.274 122 G CA -0.832 44.368 45.100 0.167 0.000 0.853 122 G HN 0.546 nan 8.290 nan 0.000 0.493 123 W N -0.741 120.583 121.300 0.039 0.000 3.032 123 W HA 0.666 5.326 4.660 0.000 0.000 0.335 123 W C 0.250 176.659 176.519 -0.183 0.000 1.154 123 W CA -0.265 56.983 57.345 -0.162 0.000 1.204 123 W CB 2.347 31.661 29.460 -0.243 0.000 1.416 123 W HN 0.902 nan 8.180 nan 0.000 0.521 124 G N 0.775 109.497 108.800 -0.130 0.000 2.388 124 G HA2 0.668 4.628 3.960 0.000 0.000 0.330 124 G HA3 0.668 4.628 3.960 0.000 0.000 0.330 124 G C -2.114 172.656 174.900 -0.217 0.000 1.142 124 G CA -0.501 44.548 45.100 -0.086 0.000 0.908 124 G HN 0.442 nan 8.290 nan 0.000 0.473 125 W N 0.660 122.021 121.300 0.102 0.000 3.032 125 W HA 0.532 5.192 4.660 0.000 0.000 0.335 125 W C -0.869 175.739 176.519 0.149 0.000 1.154 125 W CA -0.904 56.511 57.345 0.116 0.000 1.204 125 W CB 2.481 31.994 29.460 0.090 0.000 1.416 125 W HN 0.461 nan 8.180 nan 0.000 0.521 126 L N 2.944 124.478 121.223 0.519 0.000 2.298 126 L HA 0.933 5.273 4.340 0.000 0.000 0.284 126 L C -0.130 177.007 176.870 0.445 0.000 1.013 126 L CA 0.041 55.163 54.840 0.471 0.000 0.824 126 L CB 0.571 42.942 42.059 0.519 0.000 1.221 126 L HN 0.469 nan 8.230 nan 0.000 0.418 127 G N 3.137 112.163 108.800 0.377 0.000 3.042 127 G HA2 0.565 4.525 3.960 0.000 0.000 0.278 127 G HA3 0.565 4.525 3.960 0.000 0.000 0.278 127 G C -1.922 173.205 174.900 0.378 0.000 1.371 127 G CA -0.527 44.754 45.100 0.301 0.000 1.009 127 G HN 0.431 nan 8.290 nan 0.000 0.523 128 F N 0.980 121.024 119.950 0.156 0.000 2.518 128 F HA 0.492 5.019 4.527 0.000 0.000 0.323 128 F C -0.386 175.491 175.800 0.129 0.000 1.129 128 F CA -1.403 56.701 58.000 0.173 0.000 0.920 128 F CB 2.094 41.193 39.000 0.165 0.000 1.160 128 F HN 0.325 nan 8.300 nan 0.000 0.440 129 N N 5.944 124.352 118.700 -0.487 0.000 2.469 129 N HA 0.088 4.828 4.740 0.000 0.000 0.239 129 N C 0.829 175.982 175.510 -0.594 0.000 1.053 129 N CA 0.054 52.908 53.050 -0.326 0.000 0.937 129 N CB 0.824 39.282 38.487 -0.048 0.000 1.163 129 N HN 0.633 nan 8.380 nan 0.000 0.509 130 K N 2.498 122.730 120.400 -0.280 0.000 2.097 130 K HA -0.109 4.211 4.320 0.000 0.000 0.206 130 K C 1.121 177.647 176.600 -0.124 0.000 1.049 130 K CA 1.121 57.344 56.287 -0.107 0.000 0.933 130 K CB 0.293 32.828 32.500 0.057 0.000 0.717 130 K HN 0.656 nan 8.250 nan 0.000 0.442 131 E N 0.147 120.267 120.200 -0.133 0.000 2.028 131 E HA -0.121 4.229 4.350 0.000 0.000 0.191 131 E C 1.966 178.457 176.600 -0.182 0.000 0.988 131 E CA 0.797 57.126 56.400 -0.118 0.000 0.799 131 E CB 0.100 29.745 29.700 -0.090 0.000 0.755 131 E HN 0.117 nan 8.360 nan 0.000 0.447 132 R N -0.529 119.799 120.500 -0.288 0.000 2.236 132 R HA 0.010 4.350 4.340 0.000 0.000 0.208 132 R C 1.235 177.235 176.300 -0.500 0.000 1.036 132 R CA 0.810 56.615 56.100 -0.490 0.000 1.001 132 R CB -0.173 29.572 30.300 -0.925 0.000 0.896 132 R HN 0.337 nan 8.270 nan 0.000 0.464 133 G N 2.283 110.841 108.800 -0.404 0.000 2.246 133 G HA2 -0.287 3.673 3.960 0.000 0.000 0.273 133 G HA3 -0.287 3.673 3.960 0.000 0.000 0.273 133 G C -0.082 174.735 174.900 -0.138 0.000 1.055 133 G CA 1.045 46.004 45.100 -0.235 0.000 0.851 133 G HN 0.742 nan 8.290 nan 0.000 0.500 134 H N -3.181 115.626 119.070 -0.438 0.000 2.960 134 H HA 0.743 5.299 4.556 0.000 0.000 0.338 134 H C 0.030 175.253 175.328 -0.175 0.000 1.261 134 H CA -1.692 54.272 56.048 -0.140 0.000 1.136 134 H CB 1.198 30.902 29.762 -0.097 0.000 1.875 134 H HN 0.123 nan 8.280 nan 0.000 0.550 135 L N 0.764 122.083 121.223 0.160 0.000 2.453 135 L HA 0.263 4.603 4.340 0.000 0.000 0.261 135 L C -0.042 176.816 176.870 -0.020 0.000 1.179 135 L CA 0.004 54.976 54.840 0.219 0.000 0.813 135 L CB 1.022 43.282 42.059 0.334 0.000 1.110 135 L HN 0.644 nan 8.230 nan 0.000 0.466 136 Q N 1.372 121.309 119.800 0.228 0.000 2.352 136 Q HA 0.486 4.826 4.340 0.000 0.000 0.270 136 Q C -1.684 174.516 176.000 0.332 0.000 1.006 136 Q CA -0.516 55.400 55.803 0.188 0.000 0.880 136 Q CB 2.372 31.134 28.738 0.040 0.000 1.392 136 Q HN 0.512 nan 8.270 nan 0.000 0.401 137 I N 2.215 122.989 120.570 0.340 0.000 2.437 137 I HA 0.841 5.011 4.170 0.000 0.000 0.298 137 I C -0.255 175.985 176.117 0.204 0.000 0.984 137 I CA -0.472 60.990 61.300 0.270 0.000 1.214 137 I CB 1.782 39.896 38.000 0.190 0.000 1.365 137 I HN 0.736 nan 8.210 nan 0.000 0.469 138 A N 4.311 127.264 122.820 0.222 0.000 2.602 138 A HA 0.941 5.261 4.320 0.000 0.000 0.290 138 A C -1.554 176.173 177.584 0.237 0.000 1.114 138 A CA -0.607 51.545 52.037 0.192 0.000 0.683 138 A CB 1.719 20.817 19.000 0.165 0.000 1.281 138 A HN 0.764 nan 8.150 nan 0.000 0.416 139 A N -0.379 122.560 122.820 0.198 0.000 2.386 139 A HA 0.688 5.008 4.320 0.000 0.000 0.311 139 A C -0.718 177.004 177.584 0.230 0.000 1.068 139 A CA -0.409 51.756 52.037 0.212 0.000 0.743 139 A CB 0.888 19.961 19.000 0.123 0.000 1.258 139 A HN 1.365 nan 8.150 nan 0.000 0.429 140 C N 3.188 122.673 119.300 0.309 0.000 2.498 140 C HA 0.770 5.230 4.460 0.000 0.000 0.316 140 C C -2.450 172.704 174.990 0.273 0.000 1.209 140 C CA -1.003 58.178 59.018 0.272 0.000 1.518 140 C CB 1.777 29.705 27.740 0.313 0.000 2.147 140 C HN 0.745 nan 8.230 nan 0.000 0.483 141 P HA 0.212 nan 4.420 nan 0.000 0.282 141 P C -0.017 177.451 177.300 0.281 0.000 1.249 141 P CA 0.457 63.664 63.100 0.178 0.000 0.806 141 P CB 0.732 32.497 31.700 0.109 0.000 0.984 142 N N 1.667 120.533 118.700 0.276 0.000 1.194 142 N HA -0.235 4.505 4.740 0.000 0.000 0.131 142 N C 0.830 176.868 175.510 0.880 0.000 0.688 142 N CA 1.181 54.560 53.050 0.547 0.000 0.927 142 N CB -1.354 37.422 38.487 0.481 0.000 1.224 142 N HN 0.582 nan 8.380 nan 0.000 0.529 143 Q N 1.583 121.780 119.800 0.662 0.000 2.198 143 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 143 Q C -0.871 175.180 176.000 0.084 0.000 0.848 143 Q CA 0.035 55.998 55.803 0.267 0.000 0.974 143 Q CB -0.190 28.444 28.738 -0.173 0.000 1.115 143 Q HN 0.412 nan 8.270 nan 0.000 0.494 144 D N 3.998 124.502 120.400 0.174 0.000 2.502 144 D HA -0.007 4.633 4.640 0.000 0.000 0.249 144 D C -2.133 174.141 176.300 -0.043 0.000 1.188 144 D CA -0.529 53.514 54.000 0.071 0.000 0.890 144 D CB 0.595 41.456 40.800 0.103 0.000 1.140 144 D HN 0.117 nan 8.370 nan 0.000 0.505 145 P HA -0.011 nan 4.420 nan 0.000 0.275 145 P C 0.859 177.971 177.300 -0.313 0.000 1.227 145 P CA -0.652 62.282 63.100 -0.276 0.000 0.781 145 P CB 1.248 32.787 31.700 -0.268 0.000 0.906 146 L N 3.577 124.458 121.223 -0.570 0.000 1.971 146 L HA -0.237 4.103 4.340 0.000 0.000 0.215 146 L C 2.738 179.400 176.870 -0.347 0.000 1.072 146 L CA 2.207 56.697 54.840 -0.584 0.000 0.758 146 L CB -1.325 40.066 42.059 -1.114 0.000 0.889 146 L HN 0.479 nan 8.230 nan 0.000 0.433 147 Q N -1.247 118.347 119.800 -0.343 0.000 2.046 147 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 147 Q C 2.018 177.930 176.000 -0.147 0.000 0.975 147 Q CA 1.602 57.281 55.803 -0.207 0.000 0.836 147 Q CB -0.511 28.115 28.738 -0.187 0.000 0.896 147 Q HN 0.654 nan 8.270 nan 0.000 0.428 148 G N -0.564 108.145 108.800 -0.152 0.000 2.448 148 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 148 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 148 G C 1.360 176.213 174.900 -0.078 0.000 1.127 148 G CA 1.432 46.469 45.100 -0.105 0.000 0.766 148 G HN 0.561 nan 8.290 nan 0.000 0.552 149 T N -4.771 109.731 114.554 -0.086 0.000 2.990 149 T HA 0.188 4.538 4.350 0.000 0.000 0.250 149 T C 1.782 176.456 174.700 -0.043 0.000 1.041 149 T CA 1.207 63.276 62.100 -0.050 0.000 1.010 149 T CB 0.534 69.383 68.868 -0.032 0.000 1.003 149 T HN 0.035 nan 8.240 nan 0.000 0.499 150 T N -0.099 114.415 114.554 -0.066 0.000 2.969 150 T HA 0.489 4.839 4.350 0.000 0.000 0.258 150 T C 1.652 176.324 174.700 -0.047 0.000 0.962 150 T CA 0.296 62.368 62.100 -0.047 0.000 0.903 150 T CB 0.389 69.229 68.868 -0.047 0.000 1.177 150 T HN 0.621 nan 8.240 nan 0.000 0.511 151 G N 1.960 110.721 108.800 -0.065 0.000 2.205 151 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 151 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 151 G C 0.117 174.987 174.900 -0.050 0.000 0.980 151 G CA 0.135 45.203 45.100 -0.053 0.000 0.632 151 G HN 0.514 nan 8.290 nan 0.000 0.533 152 L N 1.429 122.616 121.223 -0.060 0.000 2.417 152 L HA 0.440 4.780 4.340 0.000 0.000 0.268 152 L C 0.884 177.722 176.870 -0.052 0.000 1.158 152 L CA -1.019 53.800 54.840 -0.034 0.000 0.819 152 L CB 0.602 42.650 42.059 -0.018 0.000 1.112 152 L HN -0.045 nan 8.230 nan 0.000 0.458 153 I N 3.968 124.562 120.570 0.039 0.000 2.352 153 I HA 0.202 4.372 4.170 0.000 0.000 0.290 153 I C -1.913 174.215 176.117 0.018 0.000 1.036 153 I CA -2.420 58.901 61.300 0.035 0.000 1.336 153 I CB 0.669 38.758 38.000 0.147 0.000 1.407 153 I HN 0.278 nan 8.210 nan 0.000 0.497 154 P HA 0.161 nan 4.420 nan 0.000 0.271 154 P C 0.178 177.548 177.300 0.117 0.000 1.220 154 P CA 0.016 63.029 63.100 -0.146 0.000 0.768 154 P CB 1.588 32.967 31.700 -0.535 0.000 0.848 155 L N 2.159 123.551 121.223 0.282 0.000 2.586 155 L HA 0.312 4.652 4.340 0.000 0.000 0.204 155 L C 0.580 177.639 176.870 0.316 0.000 1.053 155 L CA 0.257 55.271 54.840 0.292 0.000 0.856 155 L CB 0.139 42.392 42.059 0.323 0.000 1.192 155 L HN 0.263 nan 8.230 nan 0.000 0.484 156 L N 0.471 121.937 121.223 0.406 0.000 2.516 156 L HA 0.771 5.111 4.340 0.000 0.000 0.267 156 L C -0.696 176.318 176.870 0.239 0.000 0.957 156 L CA -0.221 54.781 54.840 0.270 0.000 0.860 156 L CB 1.676 43.842 42.059 0.178 0.000 1.265 156 L HN -0.045 nan 8.230 nan 0.000 0.403 157 G N 4.999 113.763 108.800 -0.059 0.000 2.448 157 G HA2 0.719 4.679 3.960 0.000 0.000 0.324 157 G HA3 0.719 4.679 3.960 0.000 0.000 0.324 157 G C -1.273 173.421 174.900 -0.343 0.000 1.203 157 G CA -0.512 44.094 45.100 -0.822 0.000 0.954 157 G HN 0.577 nan 8.290 nan 0.000 0.480 158 I N 1.718 121.994 120.570 -0.489 0.000 2.448 158 I HA 0.149 4.319 4.170 0.000 0.000 0.281 158 I C -1.019 174.673 176.117 -0.708 0.000 1.027 158 I CA -0.762 60.281 61.300 -0.429 0.000 1.111 158 I CB 1.991 39.739 38.000 -0.419 0.000 1.236 158 I HN 0.338 nan 8.210 nan 0.000 0.452 159 D N 6.147 125.748 120.400 -1.331 0.000 2.358 159 D HA 0.111 4.751 4.640 0.000 0.000 0.258 159 D C 0.658 176.542 176.300 -0.694 0.000 1.223 159 D CA 0.065 52.966 54.000 -1.832 0.000 0.886 159 D CB 1.355 40.787 40.800 -2.280 0.000 1.120 159 D HN 0.353 nan 8.370 nan 0.000 0.482 160 V N 1.658 121.273 119.914 -0.497 0.000 3.121 160 V HA 0.376 4.496 4.120 0.000 0.000 0.344 160 V C 0.249 176.332 176.094 -0.019 0.000 1.390 160 V CA -1.056 61.197 62.300 -0.079 0.000 1.177 160 V CB -1.120 30.669 31.823 -0.057 0.000 1.163 160 V HN 0.269 nan 8.190 nan 0.000 0.484 161 W N 1.518 122.510 121.300 -0.514 0.000 2.137 161 W HA 0.339 4.999 4.660 0.000 0.000 0.344 161 W C 1.615 177.732 176.519 -0.670 0.000 1.286 161 W CA 0.086 57.093 57.345 -0.563 0.000 1.240 161 W CB 0.521 29.420 29.460 -0.935 0.000 1.141 161 W HN 0.248 nan 8.180 nan 0.000 0.579 162 E N 0.242 120.186 120.200 -0.427 0.000 2.153 162 E HA -0.264 4.087 4.350 0.000 0.000 0.194 162 E C 1.924 178.113 176.600 -0.686 0.000 0.988 162 E CA 1.488 57.435 56.400 -0.755 0.000 0.811 162 E CB -0.280 29.157 29.700 -0.439 0.000 0.746 162 E HN 0.631 nan 8.360 nan 0.000 0.466 163 H N -0.642 118.229 119.070 -0.331 0.000 2.543 163 H HA 0.129 4.685 4.556 0.000 0.000 0.286 163 H C 1.667 176.676 175.328 -0.531 0.000 1.037 163 H CA 0.762 56.578 56.048 -0.386 0.000 1.250 163 H CB 0.029 29.479 29.762 -0.521 0.000 1.373 163 H HN 0.100 nan 8.280 nan 0.000 0.580 164 A N 0.641 123.138 122.820 -0.537 0.000 2.169 164 A HA 0.010 4.330 4.320 0.000 0.000 0.212 164 A C 1.298 178.671 177.584 -0.351 0.000 1.153 164 A CA 0.672 52.469 52.037 -0.400 0.000 0.756 164 A CB -0.498 18.309 19.000 -0.321 0.000 0.813 164 A HN 0.775 nan 8.150 nan 0.000 0.471 165 Y N -7.785 112.282 120.300 -0.387 0.000 2.673 165 Y HA 0.295 4.845 4.550 0.000 0.000 0.289 165 Y C 1.445 177.332 175.900 -0.023 0.000 0.975 165 Y CA -0.450 57.455 58.100 -0.325 0.000 1.163 165 Y CB -0.251 37.677 38.460 -0.886 0.000 1.425 165 Y HN -0.028 nan 8.280 nan 0.000 0.588 166 Y N 2.019 122.063 120.300 -0.427 0.000 2.128 166 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 166 Y C 2.109 177.991 175.900 -0.030 0.000 1.154 166 Y CA 2.533 60.527 58.100 -0.177 0.000 1.149 166 Y CB -0.227 38.069 38.460 -0.274 0.000 0.976 166 Y HN 0.233 nan 8.280 nan 0.000 0.505 167 L N -0.326 120.955 121.223 0.096 0.000 2.127 167 L HA -0.291 4.049 4.340 0.000 0.000 0.211 167 L C 2.494 179.334 176.870 -0.049 0.000 1.089 167 L CA 1.970 56.837 54.840 0.045 0.000 0.757 167 L CB -0.420 41.663 42.059 0.040 0.000 0.899 167 L HN 0.364 nan 8.230 nan 0.000 0.434 168 Q N -1.207 118.544 119.800 -0.082 0.000 2.287 168 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 168 Q C 1.569 177.322 176.000 -0.413 0.000 0.946 168 Q CA 0.732 56.371 55.803 -0.274 0.000 0.868 168 Q CB 0.166 28.681 28.738 -0.371 0.000 0.967 168 Q HN 0.480 nan 8.270 nan 0.000 0.516 169 Y N 0.719 121.014 120.300 -0.008 0.000 2.458 169 Y HA 0.191 4.741 4.550 0.000 0.000 0.256 169 Y C 0.447 176.255 175.900 -0.153 0.000 1.159 169 Y CA -0.463 57.623 58.100 -0.024 0.000 1.261 169 Y CB 0.610 39.104 38.460 0.056 0.000 1.119 169 Y HN -0.055 nan 8.280 nan 0.000 0.524 170 K N 0.304 120.526 120.400 -0.297 0.000 1.939 170 K HA -0.332 3.988 4.320 0.000 0.000 0.165 170 K C 0.929 177.120 176.600 -0.681 0.000 1.508 170 K CA 1.596 57.319 56.287 -0.941 0.000 0.525 170 K CB -1.601 30.607 32.500 -0.486 0.000 0.615 170 K HN 0.505 nan 8.250 nan 0.000 0.888 171 N N 1.696 120.200 118.700 -0.327 0.000 2.550 171 N HA -0.053 4.687 4.740 0.000 0.000 0.186 171 N C 0.596 176.151 175.510 0.074 0.000 1.110 171 N CA 0.906 54.000 53.050 0.073 0.000 0.912 171 N CB -0.102 38.449 38.487 0.106 0.000 0.968 171 N HN 0.229 nan 8.380 nan 0.000 0.448 172 V N 2.223 122.151 119.914 0.024 0.000 2.071 172 V HA 0.147 4.267 4.120 0.000 0.000 0.254 172 V C 1.855 177.882 176.094 -0.112 0.000 1.456 172 V CA -0.328 61.969 62.300 -0.005 0.000 1.383 172 V CB -0.400 31.442 31.823 0.032 0.000 1.433 172 V HN 0.257 nan 8.190 nan 0.000 0.499 173 R N 3.637 123.998 120.500 -0.232 0.000 2.127 173 R HA -0.129 4.211 4.340 0.000 0.000 0.238 173 R C -0.645 175.453 176.300 -0.337 0.000 1.134 173 R CA 1.636 57.415 56.100 -0.535 0.000 0.975 173 R CB -0.586 29.428 30.300 -0.477 0.000 0.865 173 R HN 0.485 nan 8.270 nan 0.000 0.447 174 P HA -0.072 nan 4.420 nan 0.000 0.220 174 P C 0.166 177.360 177.300 -0.177 0.000 1.148 174 P CA 1.160 64.163 63.100 -0.162 0.000 0.803 174 P CB 0.046 31.688 31.700 -0.097 0.000 0.782 175 D N -2.181 118.110 120.400 -0.182 0.000 2.183 175 D HA -0.149 4.491 4.640 0.000 0.000 0.203 175 D C 1.759 177.750 176.300 -0.516 0.000 0.969 175 D CA 0.890 54.779 54.000 -0.186 0.000 0.842 175 D CB -0.819 39.996 40.800 0.025 0.000 0.957 175 D HN 0.264 nan 8.370 nan 0.000 0.484 176 Y N 0.680 120.425 120.300 -0.926 0.000 2.163 176 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 176 Y C 1.812 177.378 175.900 -0.556 0.000 1.136 176 Y CA 0.943 58.388 58.100 -1.092 0.000 1.147 176 Y CB -0.073 37.870 38.460 -0.861 0.000 0.987 176 Y HN -0.149 nan 8.280 nan 0.000 0.509 177 L N 1.228 122.063 121.223 -0.647 0.000 2.083 177 L HA -0.159 4.181 4.340 0.000 0.000 0.209 177 L C 2.397 179.044 176.870 -0.372 0.000 1.083 177 L CA 1.837 56.292 54.840 -0.642 0.000 0.752 177 L CB -1.246 40.586 42.059 -0.378 0.000 0.899 177 L HN 0.227 nan 8.230 nan 0.000 0.433 178 K N 0.240 120.534 120.400 -0.176 0.000 2.026 178 K HA -0.108 4.212 4.320 0.000 0.000 0.208 178 K C 2.020 178.636 176.600 0.026 0.000 1.048 178 K CA 1.798 58.104 56.287 0.032 0.000 0.929 178 K CB -0.511 31.987 32.500 -0.003 0.000 0.713 178 K HN 0.197 nan 8.250 nan 0.000 0.439 179 A N 0.642 123.403 122.820 -0.098 0.000 1.930 179 A HA -0.055 4.265 4.320 0.000 0.000 0.217 179 A C 2.334 179.833 177.584 -0.142 0.000 1.175 179 A CA 1.435 53.468 52.037 -0.007 0.000 0.627 179 A CB -0.652 18.438 19.000 0.150 0.000 0.815 179 A HN 0.462 nan 8.150 nan 0.000 0.443 180 I N -1.651 118.707 120.570 -0.354 0.000 2.454 180 I HA -0.260 3.910 4.170 0.000 0.000 0.254 180 I C 2.026 177.905 176.117 -0.396 0.000 1.156 180 I CA 1.083 62.122 61.300 -0.435 0.000 1.433 180 I CB -0.109 37.463 38.000 -0.714 0.000 1.082 180 I HN 0.612 nan 8.210 nan 0.000 0.432 181 W N 1.023 122.203 121.300 -0.199 0.000 2.364 181 W HA -0.212 4.448 4.660 0.000 0.000 0.281 181 W C 2.020 178.483 176.519 -0.092 0.000 1.219 181 W CA 1.081 58.368 57.345 -0.097 0.000 1.220 181 W CB -0.762 28.678 29.460 -0.033 0.000 1.127 181 W HN 0.204 nan 8.180 nan 0.000 0.556 182 N N -0.363 118.303 118.700 -0.055 0.000 2.520 182 N HA -0.097 4.643 4.740 0.000 0.000 0.185 182 N C 1.151 176.534 175.510 -0.212 0.000 1.068 182 N CA 1.485 54.400 53.050 -0.225 0.000 0.911 182 N CB -0.167 37.871 38.487 -0.749 0.000 0.961 182 N HN 0.118 nan 8.380 nan 0.000 0.446 183 V N -2.560 117.236 119.914 -0.197 0.000 3.070 183 V HA 0.366 4.486 4.120 0.000 0.000 0.345 183 V C 0.080 176.057 176.094 -0.194 0.000 1.403 183 V CA -0.544 61.664 62.300 -0.154 0.000 1.155 183 V CB -0.276 31.471 31.823 -0.128 0.000 1.140 183 V HN -0.053 nan 8.190 nan 0.000 0.505 184 I N 2.824 123.265 120.570 -0.214 0.000 2.588 184 I HA 0.235 4.405 4.170 0.000 0.000 0.283 184 I C 0.472 176.361 176.117 -0.380 0.000 1.119 184 I CA 0.577 61.634 61.300 -0.404 0.000 1.419 184 I CB 0.574 38.169 38.000 -0.675 0.000 1.394 184 I HN 0.305 nan 8.210 nan 0.000 0.562 185 N N 6.067 124.575 118.700 -0.320 0.000 2.918 185 N HA 0.069 4.809 4.740 0.000 0.000 0.247 185 N C 0.615 176.061 175.510 -0.107 0.000 1.117 185 N CA -0.313 52.653 53.050 -0.140 0.000 1.005 185 N CB 0.052 38.507 38.487 -0.053 0.000 1.297 185 N HN 0.448 nan 8.380 nan 0.000 0.513 186 W N 1.234 122.576 121.300 0.069 0.000 2.387 186 W HA -0.104 4.556 4.660 -0.000 0.000 0.272 186 W C 1.669 178.218 176.519 0.050 0.000 1.224 186 W CA 0.056 57.441 57.345 0.068 0.000 1.210 186 W CB 0.344 29.830 29.460 0.043 0.000 1.125 186 W HN 0.468 nan 8.180 nan 0.000 0.572 187 E N 0.041 120.378 120.200 0.229 0.000 2.047 187 E HA -0.221 4.129 4.350 0.000 0.000 0.191 187 E C 1.940 178.621 176.600 0.136 0.000 0.987 187 E CA 1.249 57.743 56.400 0.157 0.000 0.799 187 E CB -0.714 29.053 29.700 0.111 0.000 0.752 187 E HN 0.192 nan 8.360 nan 0.000 0.449 188 N N 0.292 119.058 118.700 0.111 0.000 2.106 188 N HA -0.133 4.607 4.740 0.000 0.000 0.188 188 N C 1.749 177.333 175.510 0.123 0.000 1.029 188 N CA 1.487 54.596 53.050 0.099 0.000 0.848 188 N CB 0.070 38.604 38.487 0.078 0.000 1.007 188 N HN 0.037 nan 8.380 nan 0.000 0.423 189 V N 1.044 121.041 119.914 0.139 0.000 2.343 189 V HA -0.189 3.931 4.120 0.000 0.000 0.247 189 V C 2.436 178.672 176.094 0.235 0.000 1.051 189 V CA 1.959 64.375 62.300 0.193 0.000 1.036 189 V CB -1.085 30.874 31.823 0.227 0.000 0.654 189 V HN 0.381 nan 8.190 nan 0.000 0.451 190 T N -0.649 114.047 114.554 0.238 0.000 2.684 190 T HA -0.245 4.105 4.350 0.000 0.000 0.267 190 T C 1.867 176.681 174.700 0.191 0.000 1.036 190 T CA 1.870 64.094 62.100 0.207 0.000 1.148 190 T CB -0.240 68.725 68.868 0.162 0.000 0.863 190 T HN 0.569 nan 8.240 nan 0.000 0.436 191 E N 0.615 120.899 120.200 0.141 0.000 2.049 191 E HA -0.186 4.164 4.350 0.000 0.000 0.198 191 E C 2.549 179.200 176.600 0.086 0.000 1.007 191 E CA 1.201 57.660 56.400 0.098 0.000 0.809 191 E CB -0.045 29.705 29.700 0.083 0.000 0.749 191 E HN 0.370 nan 8.360 nan 0.000 0.450 192 R N -0.702 119.863 120.500 0.108 0.000 2.105 192 R HA -0.190 4.150 4.340 0.000 0.000 0.239 192 R C 2.321 178.663 176.300 0.070 0.000 1.135 192 R CA 1.588 57.740 56.100 0.088 0.000 0.967 192 R CB -0.434 29.938 30.300 0.119 0.000 0.861 192 R HN 0.350 nan 8.270 nan 0.000 0.442 193 Y N 0.909 121.197 120.300 -0.020 0.000 2.114 193 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 193 Y C 2.190 177.977 175.900 -0.188 0.000 1.143 193 Y CA 1.458 59.486 58.100 -0.120 0.000 1.135 193 Y CB 0.014 38.439 38.460 -0.058 0.000 0.980 193 Y HN -0.109 nan 8.280 nan 0.000 0.499 194 M N 0.328 119.868 119.600 -0.101 0.000 2.358 194 M HA -0.149 4.331 4.480 0.000 0.000 0.264 194 M C 2.322 178.501 176.300 -0.202 0.000 1.064 194 M CA 1.405 56.588 55.300 -0.195 0.000 1.093 194 M CB -1.758 30.833 32.600 -0.015 0.000 1.401 194 M HN 0.538 nan 8.290 nan 0.000 0.440 195 A N -0.217 122.520 122.820 -0.138 0.000 2.015 195 A HA -0.122 4.198 4.320 0.000 0.000 0.219 195 A C 2.169 179.667 177.584 -0.144 0.000 1.163 195 A CA 1.593 53.568 52.037 -0.103 0.000 0.646 195 A CB -0.765 18.207 19.000 -0.046 0.000 0.806 195 A HN 0.717 nan 8.150 nan 0.000 0.448 196 C N -2.974 116.177 119.300 -0.249 0.000 3.038 196 C HA 0.448 4.908 4.460 0.000 0.000 0.279 196 C C 1.597 176.377 174.990 -0.351 0.000 1.276 196 C CA -0.260 58.621 59.018 -0.227 0.000 1.697 196 C CB -0.538 27.129 27.740 -0.122 0.000 2.032 196 C HN 0.355 nan 8.230 nan 0.000 0.636 197 K N 1.996 122.096 120.400 -0.501 0.000 2.404 197 K HA 0.061 4.381 4.320 0.000 0.000 0.194 197 K C 1.060 177.533 176.600 -0.212 0.000 1.023 197 K CA 0.170 56.177 56.287 -0.466 0.000 1.094 197 K CB 0.130 32.214 32.500 -0.694 0.000 0.841 197 K HN 0.655 nan 8.250 nan 0.000 0.523 198 K N 0.000 120.305 120.400 -0.158 0.000 2.780 198 K HA 0.000 4.320 4.320 0.000 0.000 0.191 198 K CA 0.000 56.234 56.287 -0.087 0.000 0.838 198 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543