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 3i4n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNVSTSTFQT RRRRLKKVEE EENAATLQLG QEFQLKQINH QGEEEELIAL DATA SEQUENCE NLSEARLVIK EALVERRRAF KRSQKKXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXSETRE KELESIDVLL EQTTGGNNKD LKNTMQYLTN DATA SEQUENCE FSRFRDQETV GAVIQLLKST GLHPFEVAQL GSLACDTADE AKTLIPSLNN DATA SEQUENCE KISDDELERI LKELSNLETL Y 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 N N 2.347 121.047 118.700 0.001 0.000 3.124 2 N HA 0.213 4.953 4.740 -0.000 0.000 0.284 2 N C -0.095 175.415 175.510 -0.001 0.000 1.209 2 N CA 0.077 53.127 53.050 0.000 0.000 1.149 2 N CB 0.184 38.671 38.487 0.001 0.000 1.434 2 N HN 0.264 nan 8.380 nan 0.000 0.529 3 V N 1.269 121.182 119.914 -0.001 0.000 2.359 3 V HA -0.160 3.960 4.120 -0.000 0.000 0.283 3 V C 1.313 177.404 176.094 -0.006 0.000 1.732 3 V CA 0.234 62.533 62.300 -0.003 0.000 1.675 3 V CB -2.033 29.789 31.823 -0.002 0.000 1.395 3 V HN 0.534 nan 8.190 nan 0.000 0.465 4 S N 1.128 116.824 115.700 -0.006 0.000 4.154 4 S HA -0.315 4.155 4.470 -0.000 0.000 0.538 4 S C 0.781 175.375 174.600 -0.011 0.000 1.296 4 S CA 2.169 60.364 58.200 -0.008 0.000 3.684 4 S CB -0.711 62.483 63.200 -0.011 0.000 1.955 4 S HN 0.817 nan 8.310 nan 0.000 0.461 5 T N 1.147 115.690 114.554 -0.018 0.000 4.328 5 T HA 0.456 4.806 4.350 -0.000 0.000 0.356 5 T C -0.554 174.122 174.700 -0.040 0.000 0.889 5 T CA 0.054 62.139 62.100 -0.024 0.000 0.998 5 T CB 1.258 70.111 68.868 -0.025 0.000 1.122 5 T HN 0.830 nan 8.240 nan 0.000 0.467 6 S N 2.160 117.838 115.700 -0.038 0.000 2.632 6 S HA 0.757 5.227 4.470 -0.000 0.000 0.267 6 S C 0.712 175.255 174.600 -0.094 0.000 1.276 6 S CA -0.525 57.642 58.200 -0.055 0.000 0.998 6 S CB 1.675 64.857 63.200 -0.030 0.000 0.953 6 S HN 0.653 nan 8.310 nan 0.000 0.547 7 T N -0.715 113.749 114.554 -0.149 0.000 2.973 7 T HA 0.474 4.824 4.350 -0.000 0.000 0.308 7 T C 0.238 174.833 174.700 -0.175 0.000 1.177 7 T CA -0.463 61.453 62.100 -0.307 0.000 0.938 7 T CB -0.170 68.416 68.868 -0.469 0.000 1.791 7 T HN 0.740 nan 8.240 nan 0.000 0.581 8 F N 0.266 120.199 119.950 -0.028 0.000 2.654 8 F HA 0.451 4.978 4.527 0.000 0.000 0.303 8 F C 0.139 175.931 175.800 -0.013 0.000 1.099 8 F CA -1.048 56.946 58.000 -0.009 0.000 1.270 8 F CB -0.817 38.186 39.000 0.005 0.000 1.024 8 F HN 0.486 nan 8.300 nan 0.000 0.548 9 Q N 0.298 120.218 119.800 0.199 0.000 2.292 9 Q HA 0.456 4.796 4.340 -0.000 0.000 0.270 9 Q C -1.084 174.951 176.000 0.057 0.000 1.024 9 Q CA -0.763 55.142 55.803 0.170 0.000 0.768 9 Q CB 2.103 30.950 28.738 0.182 0.000 1.250 9 Q HN 0.102 nan 8.270 nan 0.000 0.447 10 T N 2.454 117.041 114.554 0.055 0.000 2.749 10 T HA 0.361 4.711 4.350 -0.000 0.000 0.287 10 T C -0.887 173.827 174.700 0.023 0.000 0.970 10 T CA -0.592 61.525 62.100 0.028 0.000 0.980 10 T CB 0.623 69.507 68.868 0.027 0.000 0.924 10 T HN 0.646 nan 8.240 nan 0.000 0.456 11 R N 4.459 124.967 120.500 0.013 0.000 2.360 11 R HA 0.325 4.665 4.340 -0.000 0.000 0.318 11 R C -0.061 176.243 176.300 0.007 0.000 0.950 11 R CA -0.921 55.185 56.100 0.011 0.000 0.837 11 R CB 0.536 30.842 30.300 0.009 0.000 1.165 11 R HN 0.530 nan 8.270 nan 0.000 0.458 12 R N 3.885 124.389 120.500 0.008 0.000 3.147 12 R HA -0.071 4.269 4.340 -0.000 0.000 0.230 12 R C -0.163 176.139 176.300 0.004 0.000 1.549 12 R CA 0.083 56.186 56.100 0.006 0.000 1.025 12 R CB -0.659 29.644 30.300 0.006 0.000 1.180 12 R HN 0.414 nan 8.270 nan 0.000 0.575 13 R N 0.924 121.425 120.500 0.002 0.000 3.097 13 R HA 0.003 4.343 4.340 -0.000 0.000 0.212 13 R C -0.175 176.126 176.300 0.001 0.000 1.651 13 R CA 0.254 56.355 56.100 0.001 0.000 1.134 13 R CB -0.642 29.658 30.300 -0.000 0.000 1.241 13 R HN 0.123 nan 8.270 nan 0.000 0.640 14 R N 3.037 123.538 120.500 0.002 0.000 2.608 14 R HA 0.108 4.448 4.340 -0.000 0.000 0.277 14 R C 0.494 176.794 176.300 0.001 0.000 1.341 14 R CA -0.433 55.667 56.100 0.001 0.000 1.199 14 R CB 0.281 30.582 30.300 0.002 0.000 1.156 14 R HN 0.399 nan 8.270 nan 0.000 0.558 15 L N 1.340 122.563 121.223 0.000 0.000 3.832 15 L HA -0.388 3.952 4.340 -0.000 0.000 0.359 15 L C 0.321 177.191 176.870 -0.000 0.000 2.750 15 L CA 2.277 57.117 54.840 -0.000 0.000 2.342 15 L CB -0.828 41.231 42.059 0.000 0.000 2.206 15 L HN 0.646 nan 8.230 nan 0.000 0.725 16 K N 1.092 121.492 120.400 0.000 0.000 2.199 16 K HA 0.021 4.341 4.320 -0.000 0.000 0.226 16 K C 0.904 177.504 176.600 -0.000 0.000 1.237 16 K CA 0.414 56.701 56.287 -0.000 0.000 1.170 16 K CB -0.125 32.375 32.500 0.000 0.000 1.418 16 K HN 0.315 nan 8.250 nan 0.000 0.255 17 K N 1.572 121.972 120.400 -0.001 0.000 2.574 17 K HA -0.059 4.261 4.320 -0.000 0.000 0.193 17 K C 0.396 176.996 176.600 -0.001 0.000 1.035 17 K CA 0.136 56.422 56.287 -0.001 0.000 0.982 17 K CB 0.004 32.503 32.500 -0.002 0.000 0.795 17 K HN 0.554 nan 8.250 nan 0.000 0.491 18 V N -0.501 119.412 119.914 -0.001 0.000 2.521 18 V HA 0.197 4.317 4.120 -0.000 0.000 0.286 18 V C 0.263 176.356 176.094 -0.001 0.000 1.034 18 V CA -0.106 62.194 62.300 -0.001 0.000 1.045 18 V CB 1.070 32.892 31.823 -0.001 0.000 0.974 18 V HN 0.423 nan 8.190 nan 0.000 0.480 19 E N 1.660 121.860 120.200 -0.001 0.000 2.208 19 E HA -0.117 4.233 4.350 -0.000 0.000 0.206 19 E C 0.160 176.759 176.600 -0.001 0.000 0.829 19 E CA 0.576 56.976 56.400 -0.001 0.000 2.100 19 E CB -1.278 28.423 29.700 0.001 0.000 3.628 19 E HN 0.976 nan 8.360 nan 0.000 0.804 20 E N 3.344 123.544 120.200 -0.001 0.000 1.173 20 E HA -0.233 4.117 4.350 -0.000 0.000 0.264 20 E C -0.040 176.558 176.600 -0.003 0.000 1.053 20 E CA 0.953 57.353 56.400 -0.001 0.000 0.899 20 E CB -0.728 28.971 29.700 -0.002 0.000 0.855 20 E HN 0.333 nan 8.360 nan 0.000 0.297 21 E N 3.258 123.457 120.200 -0.002 0.000 2.492 21 E HA -0.133 4.217 4.350 -0.000 0.000 0.266 21 E C 0.275 176.869 176.600 -0.010 0.000 1.187 21 E CA 0.273 56.670 56.400 -0.004 0.000 1.036 21 E CB 0.502 30.201 29.700 -0.002 0.000 0.994 21 E HN 0.430 nan 8.360 nan 0.000 0.468 22 E N 1.897 122.090 120.200 -0.013 0.000 2.191 22 E HA 0.279 4.629 4.350 -0.000 0.000 0.278 22 E C -0.510 176.073 176.600 -0.028 0.000 0.972 22 E CA -0.899 55.490 56.400 -0.019 0.000 0.804 22 E CB 0.590 30.281 29.700 -0.014 0.000 1.110 22 E HN 0.367 nan 8.360 nan 0.000 0.394 23 N N 0.900 119.575 118.700 -0.040 0.000 2.513 23 N HA 0.569 5.309 4.740 -0.000 0.000 0.274 23 N C -0.708 174.771 175.510 -0.052 0.000 1.189 23 N CA -0.075 52.938 53.050 -0.062 0.000 0.975 23 N CB 1.432 39.867 38.487 -0.088 0.000 1.157 23 N HN 0.719 nan 8.380 nan 0.000 0.465 24 A N -0.356 122.427 122.820 -0.062 0.000 2.585 24 A HA 0.532 4.852 4.320 -0.000 0.000 0.299 24 A C -0.125 177.440 177.584 -0.031 0.000 1.047 24 A CA -0.397 51.620 52.037 -0.033 0.000 0.723 24 A CB 0.115 19.108 19.000 -0.011 0.000 1.275 24 A HN 0.570 nan 8.150 nan 0.000 0.408 25 A N 1.124 123.956 122.820 0.019 0.000 2.247 25 A HA 0.307 4.627 4.320 -0.000 0.000 0.205 25 A C 1.021 178.680 177.584 0.126 0.000 1.261 25 A CA 1.536 53.639 52.037 0.109 0.000 0.853 25 A CB -0.934 18.204 19.000 0.231 0.000 0.793 25 A HN 1.063 nan 8.150 nan 0.000 0.487 26 T N 0.764 115.353 114.554 0.058 0.000 3.473 26 T HA 0.265 4.615 4.350 -0.000 0.000 0.247 26 T C 0.813 175.549 174.700 0.060 0.000 1.010 26 T CA 0.103 62.237 62.100 0.058 0.000 0.940 26 T CB -0.854 68.031 68.868 0.027 0.000 1.068 26 T HN 0.546 nan 8.240 nan 0.000 0.604 27 L N -0.635 120.644 121.223 0.093 0.000 4.555 27 L HA -0.233 4.107 4.340 -0.000 0.000 0.431 27 L C 0.560 177.447 176.870 0.029 0.000 1.136 27 L CA 0.810 55.723 54.840 0.122 0.000 0.972 27 L CB -1.451 40.707 42.059 0.165 0.000 1.999 27 L HN 0.468 nan 8.230 nan 0.000 0.900 28 Q N 1.423 121.215 119.800 -0.014 0.000 2.503 28 Q HA 0.510 4.850 4.340 -0.000 0.000 0.227 28 Q C -0.306 175.657 176.000 -0.061 0.000 1.109 28 Q CA -0.043 55.745 55.803 -0.025 0.000 0.922 28 Q CB 0.780 29.507 28.738 -0.018 0.000 1.249 28 Q HN 0.402 nan 8.270 nan 0.000 0.530 29 L N 0.276 121.468 121.223 -0.051 0.000 2.334 29 L HA 0.611 4.951 4.340 -0.000 0.000 0.272 29 L C 0.951 177.828 176.870 0.012 0.000 1.020 29 L CA -1.208 53.578 54.840 -0.089 0.000 0.812 29 L CB 0.954 42.938 42.059 -0.125 0.000 1.264 29 L HN 0.476 nan 8.230 nan 0.000 0.439 30 G N 0.224 109.037 108.800 0.022 0.000 2.647 30 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.234 30 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.234 30 G C 0.558 175.544 174.900 0.143 0.000 1.252 30 G CA -0.162 44.988 45.100 0.083 0.000 0.846 30 G HN 0.883 nan 8.290 nan 0.000 0.589 31 Q N -0.030 119.821 119.800 0.084 0.000 2.156 31 Q HA -0.225 4.115 4.340 -0.000 0.000 0.211 31 Q C 2.056 178.093 176.000 0.062 0.000 0.995 31 Q CA 1.818 57.660 55.803 0.066 0.000 0.877 31 Q CB -0.100 28.656 28.738 0.031 0.000 0.920 31 Q HN 0.670 nan 8.270 nan 0.000 0.416 32 E N -0.531 119.698 120.200 0.047 0.000 2.501 32 E HA -0.131 4.219 4.350 -0.000 0.000 0.203 32 E C -0.355 175.992 176.600 -0.423 0.000 1.072 32 E CA 0.777 57.075 56.400 -0.170 0.000 0.885 32 E CB 0.069 29.686 29.700 -0.139 0.000 0.813 32 E HN 0.308 nan 8.360 nan 0.000 0.556 33 F N -0.761 119.186 119.950 -0.006 0.000 2.739 33 F HA 0.245 4.772 4.527 -0.000 0.000 0.366 33 F C 0.306 176.143 175.800 0.063 0.000 1.279 33 F CA -0.625 57.389 58.000 0.024 0.000 1.151 33 F CB 0.115 39.101 39.000 -0.024 0.000 1.132 33 F HN -0.240 nan 8.300 nan 0.000 0.511 34 Q N 0.607 120.515 119.800 0.179 0.000 2.454 34 Q HA 0.113 4.453 4.340 -0.000 0.000 0.247 34 Q C 1.468 177.561 176.000 0.155 0.000 1.028 34 Q CA -0.289 55.597 55.803 0.139 0.000 0.910 34 Q CB 1.204 29.997 28.738 0.092 0.000 1.276 34 Q HN 0.375 nan 8.270 nan 0.000 0.489 35 L N 1.793 123.081 121.223 0.109 0.000 2.127 35 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 35 L C 0.039 176.964 176.870 0.092 0.000 1.089 35 L CA 1.959 56.866 54.840 0.111 0.000 0.757 35 L CB 0.038 42.095 42.059 -0.004 0.000 0.899 35 L HN 0.397 nan 8.230 nan 0.000 0.434 36 K N 1.303 121.745 120.400 0.069 0.000 2.290 36 K HA 0.237 4.557 4.320 -0.000 0.000 0.250 36 K C -0.626 176.021 176.600 0.078 0.000 1.092 36 K CA -0.181 56.137 56.287 0.052 0.000 1.006 36 K CB 0.424 32.942 32.500 0.031 0.000 1.549 36 K HN 0.382 nan 8.250 nan 0.000 0.436 37 Q N 1.343 121.194 119.800 0.085 0.000 2.274 37 Q HA 0.445 4.785 4.340 -0.000 0.000 0.260 37 Q C -0.449 175.442 176.000 -0.181 0.000 0.974 37 Q CA -0.746 55.156 55.803 0.164 0.000 0.876 37 Q CB 1.445 30.401 28.738 0.365 0.000 1.297 37 Q HN 0.378 nan 8.270 nan 0.000 0.446 38 I N 2.887 123.164 120.570 -0.488 0.000 2.294 38 I HA 0.097 4.267 4.170 -0.000 0.000 0.295 38 I C 0.050 175.461 176.117 -1.176 0.000 1.098 38 I CA -0.629 60.260 61.300 -0.685 0.000 1.277 38 I CB -0.033 37.762 38.000 -0.341 0.000 1.434 38 I HN 0.730 nan 8.210 nan 0.000 0.498 39 N N 5.594 123.919 118.700 -0.624 0.000 2.356 39 N HA -0.192 4.548 4.740 -0.000 0.000 0.252 39 N C 1.702 177.027 175.510 -0.308 0.000 1.241 39 N CA 0.337 53.142 53.050 -0.408 0.000 0.861 39 N CB 0.531 38.911 38.487 -0.178 0.000 1.075 39 N HN 0.529 nan 8.380 nan 0.000 0.461 40 H N 2.739 121.663 119.070 -0.244 0.000 2.496 40 H HA -0.159 4.397 4.556 -0.000 0.000 0.296 40 H C 0.118 175.400 175.328 -0.076 0.000 1.107 40 H CA 1.474 57.467 56.048 -0.092 0.000 1.263 40 H CB 0.177 29.942 29.762 0.005 0.000 1.369 40 H HN 0.645 nan 8.280 nan 0.000 0.541 41 Q N 0.555 120.023 119.800 -0.553 0.000 2.466 41 Q HA 0.075 4.415 4.340 -0.000 0.000 0.210 41 Q C 1.672 177.509 176.000 -0.272 0.000 0.961 41 Q CA 0.771 56.269 55.803 -0.509 0.000 0.953 41 Q CB -0.049 28.513 28.738 -0.295 0.000 1.011 41 Q HN 0.848 nan 8.270 nan 0.000 0.516 42 G N 1.110 109.773 108.800 -0.228 0.000 2.396 42 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 42 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 42 G C 0.023 174.836 174.900 -0.145 0.000 1.069 42 G CA 0.377 45.384 45.100 -0.156 0.000 0.633 42 G HN 0.496 nan 8.290 nan 0.000 0.517 43 E N 1.913 122.026 120.200 -0.146 0.000 2.442 43 E HA 0.385 4.735 4.350 -0.000 0.000 0.262 43 E C 0.451 176.971 176.600 -0.133 0.000 1.004 43 E CA 0.177 56.508 56.400 -0.115 0.000 0.928 43 E CB 0.706 30.349 29.700 -0.097 0.000 0.937 43 E HN 0.648 nan 8.360 nan 0.000 0.446 44 E N 1.533 121.674 120.200 -0.099 0.000 2.397 44 E HA 0.129 4.479 4.350 -0.000 0.000 0.254 44 E C -0.118 176.428 176.600 -0.090 0.000 1.231 44 E CA 0.035 56.377 56.400 -0.097 0.000 0.954 44 E CB 0.626 30.293 29.700 -0.055 0.000 1.024 44 E HN 0.471 nan 8.360 nan 0.000 0.481 45 E N 0.783 120.939 120.200 -0.074 0.000 2.748 45 E HA 0.002 4.352 4.350 -0.000 0.000 0.320 45 E C -1.466 175.130 176.600 -0.006 0.000 0.996 45 E CA -0.236 56.136 56.400 -0.046 0.000 0.835 45 E CB 1.242 30.900 29.700 -0.071 0.000 1.265 45 E HN 0.479 nan 8.360 nan 0.000 0.420 46 E N 4.290 124.502 120.200 0.020 0.000 2.467 46 E HA -0.035 4.315 4.350 -0.000 0.000 0.264 46 E C 0.264 176.911 176.600 0.079 0.000 1.020 46 E CA -0.346 56.088 56.400 0.057 0.000 0.945 46 E CB 0.601 30.339 29.700 0.063 0.000 0.942 46 E HN 0.433 nan 8.360 nan 0.000 0.449 47 L N 3.367 124.665 121.223 0.125 0.000 2.453 47 L HA -0.080 4.260 4.340 -0.000 0.000 0.283 47 L C 0.058 176.999 176.870 0.120 0.000 1.284 47 L CA 0.817 55.746 54.840 0.149 0.000 0.822 47 L CB 0.185 42.378 42.059 0.222 0.000 1.081 47 L HN 0.579 nan 8.230 nan 0.000 0.562 48 I N 2.594 123.238 120.570 0.123 0.000 2.521 48 I HA 0.260 4.430 4.170 -0.000 0.000 0.277 48 I C 0.191 176.376 176.117 0.113 0.000 1.054 48 I CA -0.569 60.791 61.300 0.101 0.000 1.117 48 I CB 0.674 38.725 38.000 0.086 0.000 1.217 48 I HN 0.530 nan 8.210 nan 0.000 0.469 49 A N 7.626 130.504 122.820 0.097 0.000 2.289 49 A HA 0.778 5.098 4.320 -0.000 0.000 0.298 49 A C -0.438 177.190 177.584 0.073 0.000 1.208 49 A CA -0.351 51.746 52.037 0.099 0.000 0.845 49 A CB 0.742 19.790 19.000 0.079 0.000 1.125 49 A HN 0.661 nan 8.150 nan 0.000 0.517 50 L N 2.931 124.203 121.223 0.082 0.000 2.322 50 L HA 0.371 4.711 4.340 -0.000 0.000 0.281 50 L C -0.691 176.217 176.870 0.064 0.000 1.014 50 L CA -0.900 53.979 54.840 0.066 0.000 0.815 50 L CB 1.897 44.000 42.059 0.074 0.000 1.247 50 L HN 0.923 nan 8.230 nan 0.000 0.421 51 N N 3.667 122.397 118.700 0.050 0.000 2.399 51 N HA 0.492 5.232 4.740 -0.000 0.000 0.295 51 N C -0.531 175.030 175.510 0.085 0.000 1.048 51 N CA -0.827 52.256 53.050 0.055 0.000 0.886 51 N CB 1.023 39.532 38.487 0.036 0.000 1.185 51 N HN 0.393 nan 8.380 nan 0.000 0.487 52 L N 0.964 122.246 121.223 0.098 0.000 2.715 52 L HA -0.275 4.065 4.340 -0.000 0.000 0.317 52 L C 1.368 178.313 176.870 0.124 0.000 1.263 52 L CA 1.285 56.191 54.840 0.109 0.000 0.860 52 L CB -0.344 41.766 42.059 0.085 0.000 1.103 52 L HN 1.171 nan 8.230 nan 0.000 0.522 53 S N -0.016 115.754 115.700 0.116 0.000 1.480 53 S HA -0.412 4.058 4.470 -0.000 0.000 0.244 53 S C 1.415 176.077 174.600 0.104 0.000 0.702 53 S CA 1.139 59.417 58.200 0.129 0.000 1.288 53 S CB -1.204 62.118 63.200 0.204 0.000 1.411 53 S HN 0.898 nan 8.310 nan 0.000 0.505 54 E N 2.594 122.851 120.200 0.095 0.000 2.209 54 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 54 E C 2.130 178.761 176.600 0.053 0.000 0.993 54 E CA 1.442 57.874 56.400 0.053 0.000 0.819 54 E CB -0.644 29.071 29.700 0.025 0.000 0.745 54 E HN 0.912 nan 8.360 nan 0.000 0.477 55 A N 1.407 124.268 122.820 0.069 0.000 1.861 55 A HA -0.078 4.242 4.320 -0.000 0.000 0.212 55 A C 2.199 179.822 177.584 0.065 0.000 1.199 55 A CA 1.052 53.130 52.037 0.068 0.000 0.613 55 A CB -0.493 18.558 19.000 0.085 0.000 0.846 55 A HN 0.225 nan 8.150 nan 0.000 0.446 56 R N -0.041 120.504 120.500 0.075 0.000 2.154 56 R HA -0.161 4.179 4.340 -0.000 0.000 0.248 56 R C 1.767 178.096 176.300 0.048 0.000 1.155 56 R CA 1.731 57.871 56.100 0.068 0.000 0.979 56 R CB -0.465 29.880 30.300 0.075 0.000 0.869 56 R HN 0.554 nan 8.270 nan 0.000 0.452 57 L N -0.238 121.012 121.223 0.046 0.000 2.072 57 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 57 L C 2.465 179.350 176.870 0.024 0.000 1.079 57 L CA 0.796 55.655 54.840 0.031 0.000 0.752 57 L CB -0.511 41.566 42.059 0.030 0.000 0.906 57 L HN 0.030 nan 8.230 nan 0.000 0.436 58 V N 0.616 120.547 119.914 0.028 0.000 2.215 58 V HA -0.341 3.779 4.120 -0.000 0.000 0.246 58 V C 2.369 178.475 176.094 0.019 0.000 1.047 58 V CA 2.120 64.434 62.300 0.024 0.000 0.999 58 V CB -0.436 31.405 31.823 0.030 0.000 0.635 58 V HN 0.252 nan 8.190 nan 0.000 0.450 59 I N -0.099 120.486 120.570 0.025 0.000 2.109 59 I HA -0.441 3.729 4.170 -0.000 0.000 0.233 59 I C 2.652 178.773 176.117 0.007 0.000 1.005 59 I CA 2.629 63.940 61.300 0.018 0.000 1.294 59 I CB -0.650 37.367 38.000 0.028 0.000 1.005 59 I HN 0.342 nan 8.210 nan 0.000 0.392 60 K N 0.642 121.049 120.400 0.011 0.000 2.127 60 K HA -0.298 4.022 4.320 -0.000 0.000 0.208 60 K C 2.086 178.684 176.600 -0.004 0.000 1.047 60 K CA 2.051 58.340 56.287 0.002 0.000 0.927 60 K CB -0.178 32.326 32.500 0.007 0.000 0.716 60 K HN 0.386 nan 8.250 nan 0.000 0.450 61 E N -0.214 119.987 120.200 0.001 0.000 2.007 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 61 E C 1.791 178.387 176.600 -0.006 0.000 0.999 61 E CA 1.284 57.684 56.400 -0.001 0.000 0.811 61 E CB -0.170 29.532 29.700 0.004 0.000 0.762 61 E HN 0.444 nan 8.360 nan 0.000 0.450 62 A N 1.328 124.145 122.820 -0.005 0.000 2.066 62 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 62 A C 2.067 179.635 177.584 -0.028 0.000 1.157 62 A CA 0.448 52.479 52.037 -0.010 0.000 0.670 62 A CB -0.299 18.698 19.000 -0.005 0.000 0.804 62 A HN 0.349 nan 8.150 nan 0.000 0.453 63 L N -0.173 121.031 121.223 -0.032 0.000 2.376 63 L HA -0.036 4.304 4.340 -0.000 0.000 0.219 63 L C 1.986 178.813 176.870 -0.071 0.000 1.133 63 L CA 1.442 56.247 54.840 -0.058 0.000 0.816 63 L CB -0.309 41.725 42.059 -0.042 0.000 0.933 63 L HN 0.291 nan 8.230 nan 0.000 0.449 64 V N -1.198 118.689 119.914 -0.045 0.000 2.788 64 V HA -0.054 4.066 4.120 -0.000 0.000 0.241 64 V C 2.202 178.278 176.094 -0.030 0.000 1.083 64 V CA 0.823 63.100 62.300 -0.039 0.000 1.103 64 V CB 0.119 31.929 31.823 -0.022 0.000 0.800 64 V HN 0.292 nan 8.190 nan 0.000 0.476 65 E N 0.807 120.996 120.200 -0.018 0.000 2.333 65 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 65 E C 2.245 178.846 176.600 0.002 0.000 1.007 65 E CA 1.113 57.511 56.400 -0.002 0.000 0.845 65 E CB -0.076 29.626 29.700 0.003 0.000 0.766 65 E HN 0.468 nan 8.360 nan 0.000 0.507 66 R N 0.293 120.774 120.500 -0.032 0.000 2.093 66 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 66 R C 2.410 178.672 176.300 -0.062 0.000 1.101 66 R CA 0.995 57.064 56.100 -0.052 0.000 0.979 66 R CB -0.130 30.078 30.300 -0.153 0.000 0.877 66 R HN 0.059 nan 8.270 nan 0.000 0.441 67 R N 0.549 120.995 120.500 -0.089 0.000 2.200 67 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 67 R C 1.868 178.215 176.300 0.079 0.000 1.127 67 R CA 1.318 57.394 56.100 -0.040 0.000 0.989 67 R CB 0.026 30.303 30.300 -0.040 0.000 0.869 67 R HN 0.258 nan 8.270 nan 0.000 0.459 68 R N -0.285 120.254 120.500 0.065 0.000 2.055 68 R HA 0.010 4.350 4.340 -0.000 0.000 0.228 68 R C 2.112 178.479 176.300 0.111 0.000 1.143 68 R CA 1.283 57.428 56.100 0.075 0.000 0.945 68 R CB -0.323 30.005 30.300 0.046 0.000 0.841 68 R HN 0.131 nan 8.270 nan 0.000 0.429 69 A N -0.016 122.882 122.820 0.131 0.000 2.248 69 A HA -0.070 4.250 4.320 -0.000 0.000 0.210 69 A C 1.068 178.780 177.584 0.213 0.000 1.174 69 A CA 0.768 52.889 52.037 0.140 0.000 0.750 69 A CB -0.355 18.721 19.000 0.128 0.000 0.780 69 A HN 0.239 nan 8.150 nan 0.000 0.478 70 F N -0.836 119.116 119.950 0.004 0.000 2.695 70 F HA 0.288 4.815 4.527 -0.000 0.000 0.303 70 F C 1.522 177.324 175.800 0.003 0.000 1.091 70 F CA 0.453 58.456 58.000 0.004 0.000 1.300 70 F CB 0.497 39.500 39.000 0.004 0.000 1.071 70 F HN 0.141 nan 8.300 nan 0.000 0.578 71 K N -1.414 119.066 120.400 0.134 0.000 2.558 71 K HA 0.191 4.511 4.320 -0.000 0.000 0.215 71 K C 1.678 178.302 176.600 0.039 0.000 1.298 71 K CA -0.109 56.221 56.287 0.071 0.000 1.008 71 K CB 0.715 33.262 32.500 0.077 0.000 1.073 71 K HN 0.015 nan 8.250 nan 0.000 0.606 72 R N 1.109 121.635 120.500 0.043 0.000 2.115 72 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 72 R C 1.548 177.852 176.300 0.008 0.000 1.111 72 R CA 1.728 57.844 56.100 0.026 0.000 0.976 72 R CB 0.002 30.321 30.300 0.031 0.000 0.870 72 R HN 0.033 nan 8.270 nan 0.000 0.445 73 S N -0.419 115.277 115.700 -0.007 0.000 2.526 73 S HA 0.180 4.650 4.470 -0.000 0.000 0.245 73 S C 0.739 175.319 174.600 -0.034 0.000 1.103 73 S CA -0.602 57.583 58.200 -0.024 0.000 1.095 73 S CB 0.792 63.969 63.200 -0.040 0.000 0.826 73 S HN 0.166 nan 8.310 nan 0.000 0.468 74 Q N 0.426 120.215 119.800 -0.018 0.000 2.247 74 Q HA 0.283 4.623 4.340 -0.000 0.000 0.211 74 Q C 0.881 176.876 176.000 -0.008 0.000 0.861 74 Q CA 0.119 55.912 55.803 -0.017 0.000 0.949 74 Q CB 0.379 29.117 28.738 -0.000 0.000 1.115 74 Q HN 0.601 nan 8.270 nan 0.000 0.507 75 K N -0.246 120.150 120.400 -0.006 0.000 2.435 75 K HA 0.173 4.493 4.320 -0.000 0.000 0.199 75 K C 0.316 176.912 176.600 -0.006 0.000 1.153 75 K CA 0.291 56.576 56.287 -0.003 0.000 0.974 75 K CB 0.987 33.488 32.500 0.001 0.000 0.997 75 K HN -0.076 nan 8.250 nan 0.000 0.547 117 E N 1.858 122.012 120.200 -0.076 0.000 2.283 117 E HA 0.701 5.051 4.350 -0.000 0.000 0.271 117 E C 0.251 176.774 176.600 -0.127 0.000 1.031 117 E CA -0.066 56.262 56.400 -0.120 0.000 0.868 117 E CB 1.178 30.773 29.700 -0.176 0.000 1.094 117 E HN 0.409 nan 8.360 nan 0.000 0.401 118 T N -0.962 113.504 114.554 -0.147 0.000 4.310 118 T HA 0.173 4.523 4.350 -0.000 0.000 0.322 118 T C 0.803 175.445 174.700 -0.096 0.000 0.881 118 T CA -0.185 61.849 62.100 -0.111 0.000 0.886 118 T CB -0.223 68.609 68.868 -0.060 0.000 1.081 118 T HN 0.665 nan 8.240 nan 0.000 0.546 119 R N 1.780 122.182 120.500 -0.162 0.000 3.374 119 R HA -0.440 3.900 4.340 -0.000 0.000 0.294 119 R C 1.331 177.641 176.300 0.015 0.000 0.751 119 R CA 2.778 58.856 56.100 -0.036 0.000 1.019 119 R CB -1.596 28.793 30.300 0.148 0.000 0.685 119 R HN 0.503 nan 8.270 nan 0.000 0.480 120 E N 0.381 120.595 120.200 0.024 0.000 2.204 120 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 120 E C 1.688 178.290 176.600 0.004 0.000 0.989 120 E CA 1.445 57.855 56.400 0.016 0.000 0.824 120 E CB 0.088 29.797 29.700 0.014 0.000 0.756 120 E HN 0.522 nan 8.360 nan 0.000 0.477 121 K N 0.387 120.782 120.400 -0.008 0.000 2.062 121 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 121 K C 2.164 178.758 176.600 -0.010 0.000 1.051 121 K CA 1.198 57.478 56.287 -0.011 0.000 0.941 121 K CB -0.057 32.432 32.500 -0.019 0.000 0.719 121 K HN 0.147 nan 8.250 nan 0.000 0.440 122 E N 1.296 121.485 120.200 -0.017 0.000 2.077 122 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 122 E C 1.956 178.557 176.600 0.002 0.000 0.989 122 E CA 0.722 57.114 56.400 -0.013 0.000 0.800 122 E CB -0.001 29.684 29.700 -0.025 0.000 0.746 122 E HN 0.199 nan 8.360 nan 0.000 0.452 123 L N 0.750 121.980 121.223 0.011 0.000 2.189 123 L HA -0.219 4.121 4.340 -0.000 0.000 0.214 123 L C 2.580 179.460 176.870 0.018 0.000 1.097 123 L CA 1.486 56.340 54.840 0.023 0.000 0.764 123 L CB -0.275 41.802 42.059 0.029 0.000 0.900 123 L HN 0.284 nan 8.230 nan 0.000 0.436 124 E N -0.762 119.444 120.200 0.010 0.000 2.276 124 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 124 E C 2.252 178.855 176.600 0.004 0.000 0.983 124 E CA 0.817 57.221 56.400 0.008 0.000 0.861 124 E CB 0.209 29.912 29.700 0.005 0.000 0.817 124 E HN 0.445 nan 8.360 nan 0.000 0.485 125 S N 0.809 116.510 115.700 0.001 0.000 2.355 125 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 125 S C 2.065 176.664 174.600 -0.002 0.000 1.031 125 S CA 0.850 59.048 58.200 -0.002 0.000 0.993 125 S CB -0.504 62.692 63.200 -0.007 0.000 0.859 125 S HN 0.333 nan 8.310 nan 0.000 0.453 126 I N 1.802 122.373 120.570 0.002 0.000 2.394 126 I HA -0.113 4.057 4.170 -0.000 0.000 0.251 126 I C 2.278 178.397 176.117 0.003 0.000 1.136 126 I CA 1.297 62.599 61.300 0.003 0.000 1.425 126 I CB -0.492 37.515 38.000 0.012 0.000 1.079 126 I HN 0.268 nan 8.210 nan 0.000 0.425 127 D N 0.530 120.934 120.400 0.008 0.000 2.149 127 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 127 D C 2.184 178.485 176.300 0.003 0.000 0.990 127 D CA 1.150 55.155 54.000 0.009 0.000 0.839 127 D CB 0.109 40.916 40.800 0.012 0.000 0.948 127 D HN 0.126 nan 8.370 nan 0.000 0.460 128 V N 0.506 120.420 119.914 -0.000 0.000 2.379 128 V HA -0.128 3.992 4.120 -0.000 0.000 0.243 128 V C 2.422 178.510 176.094 -0.011 0.000 1.035 128 V CA 0.843 63.141 62.300 -0.003 0.000 1.035 128 V CB -0.521 31.302 31.823 -0.001 0.000 0.673 128 V HN 0.170 nan 8.190 nan 0.000 0.457 129 L N 0.151 121.365 121.223 -0.015 0.000 2.137 129 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 129 L C 2.102 178.946 176.870 -0.044 0.000 1.085 129 L CA 1.928 56.750 54.840 -0.030 0.000 0.760 129 L CB -0.630 41.413 42.059 -0.028 0.000 0.893 129 L HN 0.221 nan 8.230 nan 0.000 0.434 130 L N -0.527 120.679 121.223 -0.030 0.000 1.988 130 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 130 L C 1.919 178.769 176.870 -0.033 0.000 1.071 130 L CA 1.311 56.131 54.840 -0.033 0.000 0.744 130 L CB -0.664 41.388 42.059 -0.012 0.000 0.893 130 L HN 0.251 nan 8.230 nan 0.000 0.433 131 E N 0.214 120.405 120.200 -0.016 0.000 2.413 131 E HA -0.155 4.195 4.350 -0.000 0.000 0.204 131 E C 0.855 177.451 176.600 -0.006 0.000 1.275 131 E CA 0.125 56.522 56.400 -0.006 0.000 1.090 131 E CB -0.006 29.696 29.700 0.003 0.000 1.145 131 E HN 0.594 nan 8.360 nan 0.000 0.472 132 Q N -1.613 118.167 119.800 -0.034 0.000 2.419 132 Q HA -0.005 4.335 4.340 -0.000 0.000 0.187 132 Q C 1.710 177.627 176.000 -0.139 0.000 0.686 132 Q CA 0.836 56.617 55.803 -0.038 0.000 0.897 132 Q CB 0.462 29.178 28.738 -0.037 0.000 1.263 132 Q HN 0.291 nan 8.270 nan 0.000 0.457 133 T N -0.999 113.402 114.554 -0.255 0.000 3.054 133 T HA 0.235 4.585 4.350 -0.000 0.000 0.255 133 T C 0.766 175.261 174.700 -0.342 0.000 1.035 133 T CA -0.069 61.707 62.100 -0.540 0.000 0.941 133 T CB 0.291 68.839 68.868 -0.532 0.000 1.026 133 T HN -0.047 nan 8.240 nan 0.000 0.533 134 T N 0.607 115.063 114.554 -0.163 0.000 2.888 134 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 134 T C 1.612 176.292 174.700 -0.033 0.000 1.013 134 T CA -0.138 61.912 62.100 -0.084 0.000 0.938 134 T CB 0.879 69.718 68.868 -0.049 0.000 1.298 134 T HN 0.206 nan 8.240 nan 0.000 0.580 135 G N -1.758 107.037 108.800 -0.009 0.000 2.744 135 G HA2 0.396 4.356 3.960 -0.000 0.000 0.211 135 G HA3 0.396 4.356 3.960 -0.000 0.000 0.211 135 G C 1.123 176.033 174.900 0.016 0.000 1.146 135 G CA 0.597 45.705 45.100 0.014 0.000 0.787 135 G HN 1.203 nan 8.290 nan 0.000 0.534 136 G N 1.386 110.191 108.800 0.009 0.000 4.526 136 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 136 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 136 G C 1.190 176.096 174.900 0.011 0.000 1.428 136 G CA 0.648 45.755 45.100 0.011 0.000 0.928 136 G HN 0.827 nan 8.290 nan 0.000 0.639 137 N N 1.428 120.135 118.700 0.012 0.000 2.449 137 N HA 0.057 4.797 4.740 -0.000 0.000 0.191 137 N C 0.943 176.457 175.510 0.008 0.000 1.161 137 N CA 0.375 53.431 53.050 0.010 0.000 0.863 137 N CB -0.052 38.441 38.487 0.011 0.000 0.980 137 N HN 0.378 nan 8.380 nan 0.000 0.458 138 N N 2.049 120.753 118.700 0.008 0.000 2.683 138 N HA -0.029 4.711 4.740 -0.000 0.000 0.256 138 N C 1.029 176.542 175.510 0.005 0.000 1.270 138 N CA 0.059 53.112 53.050 0.005 0.000 0.954 138 N CB 0.156 38.646 38.487 0.004 0.000 1.289 138 N HN 0.180 nan 8.380 nan 0.000 0.508 139 K N 0.810 121.214 120.400 0.006 0.000 2.184 139 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 139 K C 0.822 177.425 176.600 0.005 0.000 1.048 139 K CA 1.780 58.071 56.287 0.006 0.000 0.931 139 K CB 0.027 32.529 32.500 0.004 0.000 0.718 139 K HN 0.309 nan 8.250 nan 0.000 0.465 140 D N -0.034 120.367 120.400 0.000 0.000 2.088 140 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 140 D C 1.868 178.172 176.300 0.006 0.000 0.983 140 D CA 1.396 55.393 54.000 -0.004 0.000 0.846 140 D CB -0.735 40.059 40.800 -0.009 0.000 0.992 140 D HN 0.170 nan 8.370 nan 0.000 0.448 141 L N 1.574 122.802 121.223 0.009 0.000 2.085 141 L HA -0.268 4.072 4.340 -0.000 0.000 0.218 141 L C 2.088 178.974 176.870 0.027 0.000 1.080 141 L CA 1.915 56.765 54.840 0.017 0.000 0.776 141 L CB -0.652 41.413 42.059 0.009 0.000 0.891 141 L HN 0.012 nan 8.230 nan 0.000 0.437 142 K N -1.106 119.308 120.400 0.023 0.000 2.026 142 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 142 K C 1.984 178.614 176.600 0.050 0.000 1.048 142 K CA 1.543 57.849 56.287 0.031 0.000 0.929 142 K CB -0.148 32.367 32.500 0.024 0.000 0.713 142 K HN 0.450 nan 8.250 nan 0.000 0.439 143 N N 0.013 118.740 118.700 0.045 0.000 2.244 143 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 143 N C 1.416 176.982 175.510 0.093 0.000 1.016 143 N CA 1.367 54.454 53.050 0.062 0.000 0.866 143 N CB -0.108 38.396 38.487 0.028 0.000 0.980 143 N HN 0.230 nan 8.380 nan 0.000 0.430 144 T N 1.001 115.596 114.554 0.068 0.000 2.995 144 T HA 0.026 4.376 4.350 -0.000 0.000 0.269 144 T C 1.845 176.643 174.700 0.163 0.000 1.091 144 T CA 0.614 62.773 62.100 0.099 0.000 1.128 144 T CB 0.138 69.038 68.868 0.053 0.000 0.891 144 T HN 0.111 nan 8.240 nan 0.000 0.492 145 M N 1.008 120.681 119.600 0.121 0.000 2.216 145 M HA 0.115 4.595 4.480 -0.000 0.000 0.264 145 M C 2.321 178.701 176.300 0.134 0.000 1.080 145 M CA 1.209 56.576 55.300 0.111 0.000 1.153 145 M CB -1.090 31.551 32.600 0.069 0.000 1.356 145 M HN 0.264 nan 8.290 nan 0.000 0.432 146 Q N -0.986 118.896 119.800 0.137 0.000 2.061 146 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 146 Q C 2.050 178.186 176.000 0.227 0.000 0.984 146 Q CA 2.037 57.929 55.803 0.148 0.000 0.846 146 Q CB -0.641 28.175 28.738 0.131 0.000 0.902 146 Q HN 0.565 nan 8.270 nan 0.000 0.421 147 Y N 1.091 121.473 120.300 0.137 0.000 2.145 147 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 147 Y C 1.880 177.924 175.900 0.239 0.000 1.145 147 Y CA 1.246 59.456 58.100 0.183 0.000 1.148 147 Y CB -0.225 38.231 38.460 -0.007 0.000 0.981 147 Y HN 0.019 nan 8.280 nan 0.000 0.507 148 L N -0.671 120.670 121.223 0.196 0.000 2.275 148 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 148 L C 2.093 179.011 176.870 0.079 0.000 1.119 148 L CA 1.620 56.513 54.840 0.089 0.000 0.790 148 L CB -0.341 41.816 42.059 0.163 0.000 0.919 148 L HN 0.319 nan 8.230 nan 0.000 0.443 149 T N -1.009 113.608 114.554 0.104 0.000 3.009 149 T HA -0.023 4.327 4.350 -0.000 0.000 0.258 149 T C 1.621 176.385 174.700 0.105 0.000 1.063 149 T CA 0.552 62.709 62.100 0.094 0.000 1.139 149 T CB 0.089 69.003 68.868 0.077 0.000 0.890 149 T HN 0.327 nan 8.240 nan 0.000 0.471 150 N N 0.954 119.701 118.700 0.079 0.000 2.173 150 N HA 0.035 4.775 4.740 -0.000 0.000 0.184 150 N C 1.187 176.567 175.510 -0.217 0.000 1.025 150 N CA 1.057 54.063 53.050 -0.073 0.000 0.852 150 N CB -0.340 38.033 38.487 -0.190 0.000 0.998 150 N HN 0.369 nan 8.380 nan 0.000 0.427 151 F N 1.667 121.482 119.950 -0.225 0.000 2.797 151 F HA 0.149 4.676 4.527 0.000 0.000 0.302 151 F C 1.266 176.956 175.800 -0.184 0.000 1.130 151 F CA -0.471 57.359 58.000 -0.283 0.000 1.387 151 F CB -0.597 38.097 39.000 -0.511 0.000 1.107 151 F HN -0.179 nan 8.300 nan 0.000 0.577 152 S N 0.422 116.169 115.700 0.077 0.000 2.563 152 S HA 0.050 4.520 4.470 -0.000 0.000 0.284 152 S C 1.333 175.993 174.600 0.099 0.000 1.331 152 S CA -0.546 57.715 58.200 0.102 0.000 1.047 152 S CB 1.271 64.546 63.200 0.124 0.000 0.859 152 S HN 0.436 nan 8.310 nan 0.000 0.514 153 R N 0.801 121.354 120.500 0.088 0.000 2.055 153 R HA 0.220 4.560 4.340 -0.000 0.000 0.221 153 R C -0.370 175.793 176.300 -0.228 0.000 1.154 153 R CA 0.577 56.601 56.100 -0.127 0.000 0.975 153 R CB -0.012 30.152 30.300 -0.227 0.000 0.869 153 R HN 0.694 nan 8.270 nan 0.000 0.437 154 F N 1.586 121.579 119.950 0.072 0.000 2.308 154 F HA 0.418 4.945 4.527 -0.000 0.000 0.370 154 F C 0.023 175.839 175.800 0.026 0.000 1.100 154 F CA -0.734 57.296 58.000 0.050 0.000 1.108 154 F CB 1.305 40.322 39.000 0.029 0.000 1.293 154 F HN -0.163 nan 8.300 nan 0.000 0.478 155 R N 2.497 123.067 120.500 0.117 0.000 4.792 155 R HA 0.152 4.492 4.340 -0.000 0.000 0.205 155 R C -0.707 175.606 176.300 0.022 0.000 1.875 155 R CA -0.020 56.096 56.100 0.027 0.000 1.588 155 R CB -0.366 29.859 30.300 -0.125 0.000 1.401 155 R HN 0.561 nan 8.270 nan 0.000 0.834 156 D N 0.155 120.597 120.400 0.070 0.000 2.812 156 D HA -0.049 4.591 4.640 -0.000 0.000 0.210 156 D C 0.198 176.521 176.300 0.039 0.000 1.260 156 D CA -0.365 53.660 54.000 0.042 0.000 0.817 156 D CB 1.520 42.344 40.800 0.041 0.000 1.694 156 D HN -0.034 nan 8.370 nan 0.000 0.530 157 Q N 2.498 122.309 119.800 0.018 0.000 2.045 157 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 157 Q C 1.334 177.331 176.000 -0.004 0.000 0.991 157 Q CA 2.470 58.277 55.803 0.006 0.000 0.851 157 Q CB 0.112 28.852 28.738 0.003 0.000 0.911 157 Q HN 0.638 nan 8.270 nan 0.000 0.418 158 E N -0.807 119.393 120.200 -0.000 0.000 2.023 158 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 158 E C 1.990 178.579 176.600 -0.017 0.000 1.003 158 E CA 1.889 58.284 56.400 -0.007 0.000 0.809 158 E CB -0.497 29.203 29.700 0.001 0.000 0.755 158 E HN 0.674 nan 8.360 nan 0.000 0.449 159 T N -0.134 114.425 114.554 0.008 0.000 2.721 159 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 159 T C 2.100 176.730 174.700 -0.116 0.000 1.038 159 T CA 1.534 63.644 62.100 0.017 0.000 1.145 159 T CB -0.762 68.190 68.868 0.141 0.000 0.858 159 T HN -0.024 nan 8.240 nan 0.000 0.459 160 V N 1.920 121.768 119.914 -0.109 0.000 2.323 160 V HA 0.053 4.173 4.120 -0.000 0.000 0.244 160 V C 3.134 179.121 176.094 -0.179 0.000 1.041 160 V CA 1.764 63.939 62.300 -0.208 0.000 1.025 160 V CB -1.490 30.281 31.823 -0.087 0.000 0.656 160 V HN 0.668 nan 8.190 nan 0.000 0.451 161 G N -0.337 108.404 108.800 -0.098 0.000 2.442 161 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 161 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 161 G C 1.779 176.626 174.900 -0.088 0.000 1.141 161 G CA 1.137 46.192 45.100 -0.076 0.000 0.763 161 G HN 0.595 nan 8.290 nan 0.000 0.554 162 A N 0.349 123.114 122.820 -0.092 0.000 1.865 162 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 162 A C 2.635 180.148 177.584 -0.119 0.000 1.191 162 A CA 2.138 54.126 52.037 -0.082 0.000 0.623 162 A CB -0.885 18.078 19.000 -0.061 0.000 0.826 162 A HN 0.308 nan 8.150 nan 0.000 0.444 163 V N 0.424 120.205 119.914 -0.222 0.000 2.250 163 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 163 V C 2.438 178.430 176.094 -0.169 0.000 1.060 163 V CA 2.311 64.441 62.300 -0.284 0.000 1.030 163 V CB -0.792 30.664 31.823 -0.612 0.000 0.643 163 V HN 0.588 nan 8.190 nan 0.000 0.445 164 I N -0.484 119.995 120.570 -0.152 0.000 2.361 164 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 164 I C 2.715 178.798 176.117 -0.057 0.000 1.133 164 I CA 1.462 62.708 61.300 -0.089 0.000 1.413 164 I CB -0.454 37.503 38.000 -0.072 0.000 1.073 164 I HN 0.464 nan 8.210 nan 0.000 0.424 165 Q N 0.124 119.891 119.800 -0.055 0.000 2.124 165 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 165 Q C 2.227 178.210 176.000 -0.029 0.000 0.977 165 Q CA 1.398 57.180 55.803 -0.034 0.000 0.850 165 Q CB -0.165 28.555 28.738 -0.031 0.000 0.901 165 Q HN 0.410 nan 8.270 nan 0.000 0.429 166 L N 0.531 121.731 121.223 -0.038 0.000 1.993 166 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 166 L C 1.947 178.803 176.870 -0.022 0.000 1.074 166 L CA 1.579 56.403 54.840 -0.027 0.000 0.746 166 L CB -0.765 41.276 42.059 -0.031 0.000 0.896 166 L HN 0.127 nan 8.230 nan 0.000 0.435 167 L N -0.241 120.962 121.223 -0.033 0.000 1.932 167 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 167 L C 1.271 178.134 176.870 -0.011 0.000 1.077 167 L CA 1.252 56.078 54.840 -0.023 0.000 0.765 167 L CB -0.924 41.113 42.059 -0.036 0.000 0.888 167 L HN 0.141 nan 8.230 nan 0.000 0.433 168 K N 1.472 121.863 120.400 -0.014 0.000 2.062 168 K HA 0.001 4.321 4.320 -0.000 0.000 0.251 168 K C -0.137 176.464 176.600 0.002 0.000 1.113 168 K CA 0.579 56.866 56.287 0.000 0.000 1.096 168 K CB -0.208 32.292 32.500 0.000 0.000 1.099 168 K HN 0.499 nan 8.250 nan 0.000 0.350 169 S N -0.306 115.398 115.700 0.007 0.000 4.553 169 S HA -0.010 4.460 4.470 -0.000 0.000 0.049 169 S C 0.191 174.797 174.600 0.011 0.000 0.861 169 S CA -0.634 57.570 58.200 0.007 0.000 0.875 169 S CB -0.451 62.750 63.200 0.002 0.000 0.541 169 S HN 0.367 nan 8.310 nan 0.000 0.788 170 T N 0.049 114.613 114.554 0.017 0.000 2.969 170 T HA 0.556 4.906 4.350 -0.000 0.000 0.258 170 T C 1.606 176.323 174.700 0.028 0.000 0.962 170 T CA 0.469 62.581 62.100 0.020 0.000 0.903 170 T CB 0.620 69.501 68.868 0.021 0.000 1.177 170 T HN 1.645 nan 8.240 nan 0.000 0.511 171 G N 2.021 110.841 108.800 0.033 0.000 2.212 171 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.266 171 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.266 171 G C 0.131 175.066 174.900 0.058 0.000 0.978 171 G CA 0.036 45.159 45.100 0.039 0.000 0.632 171 G HN 0.525 nan 8.290 nan 0.000 0.537 172 L N 0.976 122.237 121.223 0.064 0.000 2.456 172 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 172 L C 1.332 178.296 176.870 0.157 0.000 1.189 172 L CA -0.610 54.287 54.840 0.095 0.000 0.846 172 L CB 0.481 42.581 42.059 0.067 0.000 1.111 172 L HN 0.359 nan 8.230 nan 0.000 0.475 173 H N 4.847 123.960 119.070 0.072 0.000 3.094 173 H HA -0.043 4.513 4.556 -0.000 0.000 0.320 173 H C -1.613 173.787 175.328 0.121 0.000 1.000 173 H CA -1.217 54.895 56.048 0.105 0.000 1.413 173 H CB 1.130 30.978 29.762 0.143 0.000 1.405 173 H HN 0.373 nan 8.280 nan 0.000 0.586 174 P HA -0.234 nan 4.420 nan 0.000 0.218 174 P C 1.074 178.352 177.300 -0.037 0.000 1.146 174 P CA 1.022 64.146 63.100 0.040 0.000 0.820 174 P CB -0.078 31.670 31.700 0.080 0.000 0.778 175 F N 0.876 120.554 119.950 -0.453 0.000 2.134 175 F HA -0.169 4.358 4.527 0.000 0.000 0.299 175 F C 1.880 177.596 175.800 -0.141 0.000 1.097 175 F CA 1.526 59.321 58.000 -0.342 0.000 1.264 175 F CB -0.675 38.016 39.000 -0.516 0.000 1.001 175 F HN -0.032 nan 8.300 nan 0.000 0.479 176 E N -0.322 119.789 120.200 -0.148 0.000 2.015 176 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 176 E C 2.261 178.783 176.600 -0.130 0.000 0.991 176 E CA 1.536 57.836 56.400 -0.166 0.000 0.802 176 E CB -0.606 29.094 29.700 0.001 0.000 0.759 176 E HN 0.200 nan 8.360 nan 0.000 0.447 177 V N 1.675 121.559 119.914 -0.050 0.000 2.428 177 V HA -0.358 3.762 4.120 -0.000 0.000 0.255 177 V C 2.129 178.189 176.094 -0.057 0.000 1.080 177 V CA 1.964 64.245 62.300 -0.033 0.000 1.083 177 V CB -0.861 30.962 31.823 0.000 0.000 0.665 177 V HN 0.353 nan 8.190 nan 0.000 0.461 178 A N -1.095 121.670 122.820 -0.092 0.000 1.831 178 A HA -0.135 4.185 4.320 -0.000 0.000 0.213 178 A C 2.157 179.667 177.584 -0.123 0.000 1.223 178 A CA 1.169 53.154 52.037 -0.088 0.000 0.604 178 A CB -0.596 18.357 19.000 -0.079 0.000 0.878 178 A HN 0.437 nan 8.150 nan 0.000 0.450 179 Q N 0.068 119.711 119.800 -0.261 0.000 2.096 179 Q HA -0.205 4.135 4.340 -0.000 0.000 0.208 179 Q C 2.115 178.044 176.000 -0.118 0.000 0.993 179 Q CA 1.704 57.361 55.803 -0.243 0.000 0.862 179 Q CB -0.783 27.703 28.738 -0.421 0.000 0.915 179 Q HN 0.700 nan 8.270 nan 0.000 0.416 180 L N -0.543 120.618 121.223 -0.102 0.000 2.265 180 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 180 L C 2.185 179.059 176.870 0.007 0.000 1.117 180 L CA 1.036 55.852 54.840 -0.040 0.000 0.782 180 L CB -0.583 41.456 42.059 -0.033 0.000 0.914 180 L HN 0.276 nan 8.230 nan 0.000 0.441 181 G N -0.763 108.041 108.800 0.007 0.000 2.437 181 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.212 181 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.212 181 G C 1.628 176.620 174.900 0.153 0.000 1.174 181 G CA 0.641 45.784 45.100 0.072 0.000 0.811 181 G HN 0.445 nan 8.290 nan 0.000 0.537 182 S N -0.409 115.342 115.700 0.085 0.000 2.562 182 S HA 0.334 4.804 4.470 -0.000 0.000 0.221 182 S C 0.649 175.283 174.600 0.057 0.000 0.975 182 S CA -0.122 58.135 58.200 0.094 0.000 0.918 182 S CB -0.019 63.221 63.200 0.067 0.000 0.772 182 S HN 0.111 nan 8.310 nan 0.000 0.531 183 L N 2.280 123.522 121.223 0.032 0.000 2.316 183 L HA 0.579 4.919 4.340 -0.000 0.000 0.280 183 L C 0.006 176.885 176.870 0.015 0.000 1.006 183 L CA -0.840 54.008 54.840 0.014 0.000 0.836 183 L CB 1.433 43.485 42.059 -0.012 0.000 1.221 183 L HN 0.187 nan 8.230 nan 0.000 0.418 184 A N 3.409 126.232 122.820 0.005 0.000 2.505 184 A HA 0.315 4.635 4.320 -0.000 0.000 0.271 184 A C -0.106 177.475 177.584 -0.004 0.000 1.112 184 A CA 0.027 52.060 52.037 -0.007 0.000 0.781 184 A CB -0.317 18.662 19.000 -0.035 0.000 1.059 184 A HN 0.757 nan 8.150 nan 0.000 0.508 185 C N 1.762 121.063 119.300 0.002 0.000 2.719 185 C HA 0.607 5.067 4.460 -0.000 0.000 0.327 185 C C 0.854 175.845 174.990 0.001 0.000 1.238 185 C CA -0.539 58.479 59.018 0.000 0.000 1.727 185 C CB 1.783 29.524 27.740 0.002 0.000 2.256 185 C HN 0.996 nan 8.230 nan 0.000 0.489 186 D N 0.012 120.412 120.400 -0.001 0.000 3.234 186 D HA 0.106 4.746 4.640 -0.000 0.000 0.281 186 D C 0.288 176.589 176.300 0.002 0.000 1.405 186 D CA 0.814 54.813 54.000 -0.001 0.000 1.115 186 D CB -0.145 40.653 40.800 -0.004 0.000 1.198 186 D HN 0.512 nan 8.370 nan 0.000 0.388 187 T N 0.715 115.269 114.554 0.001 0.000 2.874 187 T HA 0.411 4.761 4.350 -0.000 0.000 0.281 187 T C 1.091 175.793 174.700 0.004 0.000 0.994 187 T CA -0.210 61.892 62.100 0.002 0.000 1.015 187 T CB 1.780 70.649 68.868 0.002 0.000 1.028 187 T HN 0.061 nan 8.240 nan 0.000 0.523 188 A N 0.473 123.295 122.820 0.005 0.000 2.172 188 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 188 A C 1.905 179.492 177.584 0.005 0.000 1.154 188 A CA 0.940 52.980 52.037 0.005 0.000 0.701 188 A CB -0.419 18.585 19.000 0.006 0.000 0.789 188 A HN 0.819 nan 8.150 nan 0.000 0.465 189 D N -0.299 120.104 120.400 0.004 0.000 2.087 189 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 189 D C 1.868 178.170 176.300 0.003 0.000 0.980 189 D CA 1.398 55.401 54.000 0.004 0.000 0.849 189 D CB -0.245 40.557 40.800 0.003 0.000 1.001 189 D HN 0.615 nan 8.370 nan 0.000 0.452 190 E N 0.371 120.572 120.200 0.002 0.000 2.187 190 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 190 E C 1.692 178.291 176.600 -0.001 0.000 1.004 190 E CA 1.250 57.651 56.400 0.001 0.000 0.813 190 E CB 0.043 29.742 29.700 -0.001 0.000 0.736 190 E HN 0.214 nan 8.360 nan 0.000 0.468 191 A N 1.508 124.328 122.820 -0.000 0.000 1.833 191 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 191 A C 1.784 179.367 177.584 -0.002 0.000 1.275 191 A CA 1.392 53.428 52.037 -0.003 0.000 0.602 191 A CB -0.431 18.569 19.000 0.000 0.000 0.929 191 A HN 0.138 nan 8.150 nan 0.000 0.462 192 K N 0.101 120.502 120.400 0.002 0.000 2.640 192 K HA -0.060 4.260 4.320 -0.000 0.000 0.193 192 K C 1.273 177.878 176.600 0.009 0.000 1.036 192 K CA 1.190 57.481 56.287 0.007 0.000 0.962 192 K CB -0.387 32.119 32.500 0.010 0.000 0.791 192 K HN 0.490 nan 8.250 nan 0.000 0.491 193 T N 0.992 115.550 114.554 0.006 0.000 2.988 193 T HA 0.109 4.459 4.350 -0.000 0.000 0.240 193 T C 1.748 176.453 174.700 0.008 0.000 1.014 193 T CA 0.319 62.424 62.100 0.008 0.000 1.155 193 T CB 0.147 69.019 68.868 0.006 0.000 0.872 193 T HN 0.099 nan 8.240 nan 0.000 0.440 194 L N 0.552 121.777 121.223 0.002 0.000 2.313 194 L HA 0.304 4.644 4.340 -0.000 0.000 0.214 194 L C 0.782 177.648 176.870 -0.007 0.000 1.119 194 L CA 0.892 55.731 54.840 -0.001 0.000 0.809 194 L CB -0.109 41.945 42.059 -0.008 0.000 0.933 194 L HN 0.206 nan 8.230 nan 0.000 0.449 195 I N 1.441 122.004 120.570 -0.011 0.000 2.886 195 I HA 0.121 4.291 4.170 -0.000 0.000 0.311 195 I C -1.323 174.802 176.117 0.014 0.000 1.287 195 I CA -1.071 60.218 61.300 -0.018 0.000 0.995 195 I CB 0.681 38.653 38.000 -0.048 0.000 1.962 195 I HN -0.089 nan 8.210 nan 0.000 0.586 196 P HA -0.207 nan 4.420 nan 0.000 0.220 196 P C 1.547 178.879 177.300 0.053 0.000 1.144 196 P CA 1.296 64.419 63.100 0.038 0.000 0.800 196 P CB 0.133 31.857 31.700 0.040 0.000 0.772 197 S N -1.080 114.666 115.700 0.078 0.000 2.442 197 S HA -0.116 4.354 4.470 -0.000 0.000 0.236 197 S C 1.812 176.457 174.600 0.075 0.000 1.007 197 S CA 0.651 58.911 58.200 0.101 0.000 0.965 197 S CB -1.392 61.913 63.200 0.175 0.000 0.773 197 S HN 0.092 nan 8.310 nan 0.000 0.504 198 L N 0.848 122.103 121.223 0.053 0.000 1.893 198 L HA 0.031 4.371 4.340 -0.000 0.000 0.218 198 L C 2.158 179.048 176.870 0.033 0.000 1.124 198 L CA 0.860 55.724 54.840 0.040 0.000 0.850 198 L CB -0.931 41.143 42.059 0.025 0.000 0.904 198 L HN 0.233 nan 8.230 nan 0.000 0.462 199 N N -0.931 117.784 118.700 0.025 0.000 2.502 199 N HA -0.298 4.442 4.740 -0.000 0.000 0.217 199 N C 1.078 176.599 175.510 0.019 0.000 0.320 199 N CA 2.556 55.618 53.050 0.021 0.000 4.005 199 N CB -1.139 37.362 38.487 0.022 0.000 0.857 199 N HN 0.484 nan 8.380 nan 0.000 0.254 200 N N 0.577 119.290 118.700 0.021 0.000 2.332 200 N HA 0.117 4.857 4.740 -0.000 0.000 0.190 200 N C 1.315 176.837 175.510 0.019 0.000 1.117 200 N CA 0.133 53.194 53.050 0.018 0.000 0.883 200 N CB 0.349 38.846 38.487 0.017 0.000 1.089 200 N HN 0.416 nan 8.380 nan 0.000 0.480 201 K N 1.106 121.520 120.400 0.024 0.000 1.987 201 K HA -0.014 4.306 4.320 -0.000 0.000 0.216 201 K C 0.905 177.518 176.600 0.022 0.000 1.051 201 K CA 1.016 57.319 56.287 0.026 0.000 0.942 201 K CB 0.350 32.871 32.500 0.036 0.000 0.722 201 K HN 0.104 nan 8.250 nan 0.000 0.444 202 I N 1.110 121.692 120.570 0.020 0.000 2.433 202 I HA 0.050 4.220 4.170 -0.000 0.000 0.292 202 I C -0.217 175.908 176.117 0.014 0.000 1.001 202 I CA -0.756 60.554 61.300 0.017 0.000 1.119 202 I CB 1.657 39.667 38.000 0.016 0.000 1.289 202 I HN 0.235 nan 8.210 nan 0.000 0.438 203 S N 4.585 120.293 115.700 0.012 0.000 2.559 203 S HA -0.025 4.445 4.470 -0.000 0.000 0.282 203 S C 0.764 175.369 174.600 0.010 0.000 1.336 203 S CA -0.218 57.988 58.200 0.010 0.000 1.037 203 S CB 0.633 63.838 63.200 0.009 0.000 0.853 203 S HN 0.680 nan 8.310 nan 0.000 0.523 204 D N 1.335 121.740 120.400 0.009 0.000 2.149 204 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 204 D C 1.195 177.500 176.300 0.008 0.000 0.990 204 D CA 1.420 55.425 54.000 0.008 0.000 0.839 204 D CB -0.315 40.489 40.800 0.007 0.000 0.948 204 D HN 0.640 nan 8.370 nan 0.000 0.460 205 D N 0.597 121.001 120.400 0.008 0.000 2.123 205 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 205 D C 2.033 178.338 176.300 0.008 0.000 0.976 205 D CA 0.542 54.546 54.000 0.007 0.000 0.831 205 D CB -0.006 40.798 40.800 0.007 0.000 0.974 205 D HN 0.124 nan 8.370 nan 0.000 0.469 206 E N 1.063 121.268 120.200 0.009 0.000 2.012 206 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 206 E C 2.352 178.958 176.600 0.010 0.000 1.007 206 E CA 0.400 56.805 56.400 0.009 0.000 0.816 206 E CB -0.601 29.105 29.700 0.009 0.000 0.762 206 E HN 0.226 nan 8.360 nan 0.000 0.451 207 L N 1.185 122.414 121.223 0.010 0.000 2.189 207 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 207 L C 2.270 179.147 176.870 0.011 0.000 1.097 207 L CA 1.767 56.613 54.840 0.010 0.000 0.764 207 L CB -0.079 41.986 42.059 0.010 0.000 0.900 207 L HN 0.034 nan 8.230 nan 0.000 0.436 208 E N 0.216 120.422 120.200 0.010 0.000 2.016 208 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 208 E C 2.220 178.827 176.600 0.012 0.000 0.985 208 E CA 1.319 57.725 56.400 0.010 0.000 0.802 208 E CB -0.113 29.591 29.700 0.008 0.000 0.762 208 E HN 0.366 nan 8.360 nan 0.000 0.448 209 R N 0.153 120.660 120.500 0.011 0.000 2.143 209 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 209 R C 2.534 178.844 176.300 0.015 0.000 1.126 209 R CA 2.182 58.289 56.100 0.012 0.000 0.927 209 R CB -1.040 29.266 30.300 0.010 0.000 0.860 209 R HN 0.302 nan 8.270 nan 0.000 0.433 210 I N 0.870 121.449 120.570 0.015 0.000 2.151 210 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 210 I C 2.637 178.770 176.117 0.026 0.000 1.080 210 I CA 1.337 62.648 61.300 0.018 0.000 1.339 210 I CB -0.502 37.506 38.000 0.014 0.000 1.039 210 I HN 0.197 nan 8.210 nan 0.000 0.409 211 L N 0.769 122.006 121.223 0.023 0.000 2.081 211 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 211 L C 2.655 179.545 176.870 0.033 0.000 1.080 211 L CA 1.783 56.640 54.840 0.028 0.000 0.754 211 L CB -0.290 41.780 42.059 0.018 0.000 0.893 211 L HN 0.273 nan 8.230 nan 0.000 0.433 212 K N -1.053 119.362 120.400 0.026 0.000 2.155 212 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 212 K C 1.962 178.584 176.600 0.036 0.000 1.052 212 K CA 0.636 56.938 56.287 0.025 0.000 0.948 212 K CB -0.033 32.478 32.500 0.018 0.000 0.728 212 K HN 0.172 nan 8.250 nan 0.000 0.448 213 E N 1.270 121.494 120.200 0.039 0.000 2.118 213 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 213 E C 1.957 178.605 176.600 0.080 0.000 0.992 213 E CA 0.980 57.408 56.400 0.047 0.000 0.804 213 E CB -0.067 29.654 29.700 0.035 0.000 0.741 213 E HN 0.283 nan 8.360 nan 0.000 0.458 214 L N 0.831 122.114 121.223 0.101 0.000 2.093 214 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 214 L C 2.372 179.335 176.870 0.154 0.000 1.085 214 L CA 1.508 56.462 54.840 0.190 0.000 0.755 214 L CB -0.771 41.412 42.059 0.207 0.000 0.904 214 L HN 0.116 nan 8.230 nan 0.000 0.435 215 S N -0.317 115.426 115.700 0.072 0.000 2.423 215 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 215 S C 1.531 176.148 174.600 0.029 0.000 1.014 215 S CA 1.248 59.463 58.200 0.024 0.000 0.965 215 S CB -0.419 62.786 63.200 0.009 0.000 0.785 215 S HN 0.439 nan 8.310 nan 0.000 0.495 216 N N 2.111 120.843 118.700 0.053 0.000 2.132 216 N HA 0.172 4.912 4.740 -0.000 0.000 0.187 216 N C 1.582 177.138 175.510 0.077 0.000 1.038 216 N CA 1.145 54.225 53.050 0.049 0.000 0.846 216 N CB -0.564 37.951 38.487 0.046 0.000 1.012 216 N HN 0.310 nan 8.380 nan 0.000 0.429 217 L N 0.743 122.043 121.223 0.129 0.000 2.353 217 L HA -0.029 4.311 4.340 -0.000 0.000 0.220 217 L C 0.667 177.721 176.870 0.306 0.000 1.133 217 L CA 0.444 55.408 54.840 0.206 0.000 0.798 217 L CB -0.620 41.570 42.059 0.218 0.000 0.922 217 L HN 0.291 nan 8.230 nan 0.000 0.445 218 E N 1.906 122.202 120.200 0.160 0.000 2.351 218 E HA -0.052 4.298 4.350 -0.000 0.000 0.241 218 E C -0.119 176.408 176.600 -0.122 0.000 1.243 218 E CA -0.272 56.020 56.400 -0.180 0.000 0.963 218 E CB 0.038 29.616 29.700 -0.204 0.000 1.042 218 E HN 0.082 nan 8.360 nan 0.000 0.468 219 T N 4.402 118.921 114.554 -0.059 0.000 2.830 219 T HA -0.108 4.242 4.350 -0.000 0.000 0.282 219 T C 0.943 175.646 174.700 0.006 0.000 1.024 219 T CA 0.203 62.315 62.100 0.019 0.000 1.144 219 T CB 0.193 69.098 68.868 0.062 0.000 1.035 219 T HN 0.365 nan 8.240 nan 0.000 0.507 220 L N 2.409 123.650 121.223 0.030 0.000 2.498 220 L HA 0.364 4.704 4.340 -0.000 0.000 0.159 220 L C 0.194 177.166 176.870 0.171 0.000 0.961 220 L CA -0.166 54.710 54.840 0.061 0.000 1.333 220 L CB -0.024 42.055 42.059 0.033 0.000 1.855 220 L HN 0.591 nan 8.230 nan 0.000 0.451 221 Y N 0.000 120.264 120.300 -0.060 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 221 Y CB 0.000 38.412 38.460 -0.080 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758