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 2hdo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TYQALXFDID GTLTNSQPAY TTVXREVLAT YGKPFSPAQA QKTFPXAAEQ DATA SEQUENCE AXTELGIAAS EFDHFQAQYE DVXASHYDQI ELYPGITSLF EQLPSELRLG DATA SEQUENCE IVTSQRRNEL ESGXRSYPFX XRXAVTISAD DTPKRKPDPL PLLTALEKVN DATA SEQUENCE VAPQNALFIG DSVSDEQTAQ AANVDFGLAV WGXDPNADHQ KVAHRFQKPL DATA SEQUENCE DILELF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.566 174.700 -0.223 0.000 1.109 2 T CA 0.000 61.924 62.100 -0.294 0.000 1.349 2 T CB 0.000 68.728 68.868 -0.233 0.000 0.612 3 Y N 1.882 122.238 120.300 0.093 0.000 2.304 3 Y HA 0.395 4.951 4.550 0.010 0.000 0.327 3 Y C 1.918 177.940 175.900 0.205 0.000 1.209 3 Y CA -0.098 58.092 58.100 0.150 0.000 1.299 3 Y CB 0.708 39.260 38.460 0.153 0.000 1.249 3 Y HN 0.561 nan 8.280 nan 0.000 0.519 4 Q N 1.431 121.406 119.800 0.292 0.000 2.376 4 Q HA 0.331 4.677 4.340 0.009 0.000 0.206 4 Q C -0.182 175.921 176.000 0.171 0.000 0.921 4 Q CA 0.484 56.402 55.803 0.192 0.000 0.911 4 Q CB 0.547 29.363 28.738 0.130 0.000 1.032 4 Q HN 0.666 nan 8.270 nan 0.000 0.510 5 A N 0.387 123.323 122.820 0.194 0.000 2.515 5 A HA 0.703 5.028 4.320 0.009 0.000 0.298 5 A C -1.240 176.398 177.584 0.091 0.000 1.059 5 A CA -0.646 51.468 52.037 0.129 0.000 0.698 5 A CB 1.234 20.290 19.000 0.094 0.000 1.289 5 A HN 0.137 nan 8.150 nan 0.000 0.404 9 D N 1.331 121.955 120.400 0.373 0.000 2.360 9 D HA 0.449 5.095 4.640 0.009 0.000 0.242 9 D C 0.742 177.214 176.300 0.286 0.000 1.184 9 D CA 0.253 54.429 54.000 0.293 0.000 0.930 9 D CB 1.049 41.912 40.800 0.105 0.000 1.161 9 D HN 0.481 nan 8.370 nan 0.000 0.447 10 I N -0.062 120.651 120.570 0.238 0.000 2.726 10 I HA 0.001 4.177 4.170 0.009 0.000 0.243 10 I C 0.427 176.693 176.117 0.248 0.000 1.082 10 I CA 0.021 61.466 61.300 0.242 0.000 1.447 10 I CB 0.029 38.159 38.000 0.217 0.000 1.250 10 I HN 0.203 nan 8.210 nan 0.000 0.453 11 D N 1.871 122.393 120.400 0.203 0.000 2.371 11 D HA 0.186 4.831 4.640 0.009 0.000 0.256 11 D C 0.905 177.390 176.300 0.308 0.000 1.193 11 D CA 1.127 55.281 54.000 0.258 0.000 0.881 11 D CB 1.167 42.027 40.800 0.100 0.000 1.143 11 D HN 0.560 nan 8.370 nan 0.000 0.473 12 G N 2.378 111.503 108.800 0.541 0.000 2.179 12 G HA2 -0.308 3.658 3.960 0.009 0.000 0.260 12 G HA3 -0.308 3.658 3.960 0.009 0.000 0.260 12 G C 0.937 176.040 174.900 0.338 0.000 0.977 12 G CA 0.820 46.246 45.100 0.543 0.000 0.641 12 G HN 0.557 nan 8.290 nan 0.000 0.533 13 T N -0.837 113.951 114.554 0.389 0.000 3.388 13 T HA 0.314 4.670 4.350 0.009 0.000 0.254 13 T C 2.269 177.336 174.700 0.611 0.000 1.002 13 T CA 0.721 62.996 62.100 0.292 0.000 1.164 13 T CB -0.011 68.961 68.868 0.174 0.000 1.184 13 T HN 0.107 nan 8.240 nan 0.000 0.399 14 L N 1.669 123.165 121.223 0.456 0.000 2.145 14 L HA 0.215 4.561 4.340 0.009 0.000 0.201 14 L C 1.232 178.301 176.870 0.331 0.000 1.075 14 L CA 0.754 55.788 54.840 0.325 0.000 0.773 14 L CB -0.377 41.778 42.059 0.160 0.000 0.936 14 L HN 0.363 nan 8.230 nan 0.000 0.451 15 T N -3.066 111.669 114.554 0.301 0.000 2.859 15 T HA 0.240 4.596 4.350 0.009 0.000 0.281 15 T C -0.092 174.618 174.700 0.017 0.000 1.005 15 T CA -0.678 61.496 62.100 0.124 0.000 1.025 15 T CB 1.833 70.794 68.868 0.154 0.000 0.977 15 T HN -0.098 nan 8.240 nan 0.000 0.458 16 N N 1.767 120.224 118.700 -0.405 0.000 3.124 16 N HA 0.137 4.883 4.740 0.009 0.000 0.284 16 N C 1.055 176.491 175.510 -0.123 0.000 1.209 16 N CA -0.387 52.344 53.050 -0.531 0.000 1.149 16 N CB -0.088 37.897 38.487 -0.836 0.000 1.434 16 N HN 0.719 nan 8.380 nan 0.000 0.529 17 S N 0.626 116.362 115.700 0.060 0.000 2.535 17 S HA -0.034 4.442 4.470 0.009 0.000 0.214 17 S C 1.512 176.158 174.600 0.077 0.000 0.980 17 S CA -0.130 58.171 58.200 0.168 0.000 0.907 17 S CB 0.058 63.472 63.200 0.357 0.000 0.790 17 S HN 0.548 nan 8.310 nan 0.000 0.510 18 Q N 2.104 121.704 119.800 -0.334 0.000 2.084 18 Q HA -0.027 4.318 4.340 0.009 0.000 0.202 18 Q C -0.906 175.048 176.000 -0.076 0.000 0.978 18 Q CA 1.685 57.129 55.803 -0.598 0.000 0.844 18 Q CB -0.958 27.233 28.738 -0.911 0.000 0.898 18 Q HN 0.452 nan 8.270 nan 0.000 0.426 19 P HA -0.168 nan 4.420 nan 0.000 0.215 19 P C 0.774 178.117 177.300 0.072 0.000 1.157 19 P CA 2.132 65.246 63.100 0.023 0.000 0.868 19 P CB -0.216 31.488 31.700 0.007 0.000 0.788 20 A N -1.274 121.601 122.820 0.093 0.000 1.902 20 A HA -0.246 4.079 4.320 0.009 0.000 0.217 20 A C 2.317 179.954 177.584 0.088 0.000 1.181 20 A CA 1.669 53.749 52.037 0.072 0.000 0.623 20 A CB -2.011 17.060 19.000 0.119 0.000 0.818 20 A HN 0.199 nan 8.150 nan 0.000 0.443 21 Y N 1.416 121.792 120.300 0.127 0.000 2.151 21 Y HA -0.250 4.307 4.550 0.011 0.000 0.284 21 Y C 2.565 178.610 175.900 0.243 0.000 1.166 21 Y CA 2.489 60.748 58.100 0.265 0.000 1.163 21 Y CB -0.765 37.957 38.460 0.437 0.000 0.974 21 Y HN 0.309 nan 8.280 nan 0.000 0.511 22 T N -0.494 114.219 114.554 0.264 0.000 2.674 22 T HA -0.197 4.158 4.350 0.009 0.000 0.265 22 T C 1.758 176.520 174.700 0.103 0.000 1.039 22 T CA 2.209 64.460 62.100 0.252 0.000 1.150 22 T CB -0.736 68.256 68.868 0.207 0.000 0.864 22 T HN 0.430 nan 8.240 nan 0.000 0.427 23 T N 2.068 116.618 114.554 -0.006 0.000 2.720 23 T HA -0.021 4.334 4.350 0.009 0.000 0.268 23 T C 1.292 175.860 174.700 -0.219 0.000 1.037 23 T CA 0.535 62.573 62.100 -0.104 0.000 1.144 23 T CB -0.350 68.415 68.868 -0.172 0.000 0.864 23 T HN 0.124 nan 8.240 nan 0.000 0.444 27 E N 0.769 120.895 120.200 -0.123 0.000 2.047 27 E HA -0.103 4.252 4.350 0.009 0.000 0.191 27 E C 1.447 177.966 176.600 -0.136 0.000 0.987 27 E CA 1.839 58.172 56.400 -0.112 0.000 0.799 27 E CB 0.188 29.812 29.700 -0.126 0.000 0.752 27 E HN 0.216 nan 8.360 nan 0.000 0.449 28 V N 1.409 121.193 119.914 -0.216 0.000 2.287 28 V HA -0.280 3.845 4.120 0.009 0.000 0.248 28 V C 2.521 178.551 176.094 -0.106 0.000 1.053 28 V CA 1.610 63.740 62.300 -0.284 0.000 1.027 28 V CB -0.516 30.936 31.823 -0.619 0.000 0.646 28 V HN 0.333 nan 8.190 nan 0.000 0.447 29 L N 0.183 121.360 121.223 -0.076 0.000 2.131 29 L HA -0.160 4.185 4.340 0.009 0.000 0.210 29 L C 2.676 179.629 176.870 0.138 0.000 1.092 29 L CA 1.350 56.256 54.840 0.109 0.000 0.759 29 L CB -0.729 41.334 42.059 0.006 0.000 0.903 29 L HN 0.364 nan 8.230 nan 0.000 0.435 30 A N -0.086 122.763 122.820 0.047 0.000 1.978 30 A HA -0.239 4.086 4.320 0.009 0.000 0.220 30 A C 2.365 179.956 177.584 0.012 0.000 1.170 30 A CA 2.193 54.250 52.037 0.034 0.000 0.636 30 A CB -0.945 18.056 19.000 0.002 0.000 0.810 30 A HN 0.525 nan 8.150 nan 0.000 0.448 31 T N -4.785 109.752 114.554 -0.028 0.000 3.118 31 T HA 0.008 4.363 4.350 0.009 0.000 0.260 31 T C 0.944 175.435 174.700 -0.349 0.000 1.139 31 T CA 0.951 62.945 62.100 -0.178 0.000 1.085 31 T CB -0.486 68.219 68.868 -0.272 0.000 0.934 31 T HN 0.497 nan 8.240 nan 0.000 0.518 32 Y N 0.897 121.216 120.300 0.031 0.000 2.584 32 Y HA 0.502 5.060 4.550 0.013 0.000 0.254 32 Y C 1.737 177.674 175.900 0.062 0.000 1.177 32 Y CA -0.654 57.490 58.100 0.074 0.000 1.216 32 Y CB 0.281 38.822 38.460 0.135 0.000 1.172 32 Y HN 0.323 nan 8.280 nan 0.000 0.529 33 G N 1.217 110.091 108.800 0.123 0.000 2.221 33 G HA2 -0.294 3.672 3.960 0.009 0.000 0.265 33 G HA3 -0.294 3.672 3.960 0.009 0.000 0.265 33 G C -0.073 174.892 174.900 0.109 0.000 1.041 33 G CA 0.038 45.193 45.100 0.092 0.000 0.807 33 G HN 0.333 nan 8.290 nan 0.000 0.502 34 K N 0.427 120.907 120.400 0.133 0.000 2.371 34 K HA 0.570 4.896 4.320 0.009 0.000 0.251 34 K C -2.278 174.397 176.600 0.126 0.000 0.934 34 K CA -1.955 54.410 56.287 0.130 0.000 0.798 34 K CB 2.992 35.581 32.500 0.149 0.000 1.204 34 K HN 0.080 nan 8.250 nan 0.000 0.427 35 P HA 0.287 nan 4.420 nan 0.000 0.293 35 P C -1.133 176.325 177.300 0.262 0.000 1.304 35 P CA -0.397 62.793 63.100 0.150 0.000 0.767 35 P CB 0.599 32.364 31.700 0.109 0.000 1.247 36 F N 0.302 120.271 119.950 0.032 0.000 3.034 36 F HA 0.252 4.784 4.527 0.009 0.000 0.371 36 F C -0.120 175.698 175.800 0.029 0.000 1.233 36 F CA -0.581 57.437 58.000 0.031 0.000 1.134 36 F CB 0.543 39.555 39.000 0.020 0.000 1.495 36 F HN 0.281 nan 8.300 nan 0.000 0.563 37 S N 5.033 120.646 115.700 -0.145 0.000 2.603 37 S HA 0.422 4.898 4.470 0.009 0.000 0.268 37 S C -1.980 172.415 174.600 -0.342 0.000 1.317 37 S CA -0.913 57.182 58.200 -0.175 0.000 1.012 37 S CB 1.334 64.475 63.200 -0.097 0.000 0.926 37 S HN 0.400 nan 8.310 nan 0.000 0.539 38 P HA -0.126 nan 4.420 nan 0.000 0.216 38 P C 1.644 178.841 177.300 -0.171 0.000 1.153 38 P CA 2.087 65.083 63.100 -0.174 0.000 0.858 38 P CB -0.325 31.323 31.700 -0.087 0.000 0.789 39 A N -0.402 122.340 122.820 -0.131 0.000 1.883 39 A HA -0.264 4.061 4.320 0.009 0.000 0.217 39 A C 2.326 179.840 177.584 -0.116 0.000 1.186 39 A CA 1.627 53.609 52.037 -0.091 0.000 0.624 39 A CB -1.330 17.637 19.000 -0.056 0.000 0.822 39 A HN 0.125 nan 8.150 nan 0.000 0.444 40 Q N -0.757 118.920 119.800 -0.205 0.000 2.119 40 Q HA -0.081 4.265 4.340 0.009 0.000 0.201 40 Q C 2.447 178.283 176.000 -0.272 0.000 0.972 40 Q CA 1.481 57.162 55.803 -0.205 0.000 0.847 40 Q CB -0.606 28.012 28.738 -0.200 0.000 0.903 40 Q HN 0.668 nan 8.270 nan 0.000 0.433 41 A N 0.834 123.297 122.820 -0.595 0.000 1.877 41 A HA -0.255 4.071 4.320 0.009 0.000 0.216 41 A C 2.089 179.745 177.584 0.120 0.000 1.186 41 A CA 1.793 53.709 52.037 -0.203 0.000 0.620 41 A CB -0.608 18.235 19.000 -0.263 0.000 0.822 41 A HN 0.432 nan 8.150 nan 0.000 0.443 42 Q N -0.111 119.690 119.800 0.002 0.000 2.084 42 Q HA -0.230 4.116 4.340 0.009 0.000 0.202 42 Q C 2.109 178.158 176.000 0.083 0.000 0.978 42 Q CA 2.174 58.000 55.803 0.039 0.000 0.844 42 Q CB -0.194 28.544 28.738 -0.001 0.000 0.898 42 Q HN 0.671 nan 8.270 nan 0.000 0.426 43 K N -0.532 119.905 120.400 0.061 0.000 2.057 43 K HA -0.128 4.197 4.320 0.009 0.000 0.206 43 K C 1.949 178.609 176.600 0.100 0.000 1.050 43 K CA 1.838 58.165 56.287 0.067 0.000 0.935 43 K CB -0.141 32.387 32.500 0.046 0.000 0.715 43 K HN 0.437 nan 8.250 nan 0.000 0.439 44 T N -1.836 112.826 114.554 0.180 0.000 3.054 44 T HA -0.040 4.316 4.350 0.009 0.000 0.259 44 T C 1.621 176.397 174.700 0.127 0.000 1.092 44 T CA 0.091 62.314 62.100 0.205 0.000 1.121 44 T CB -0.348 68.734 68.868 0.358 0.000 0.912 44 T HN 0.247 nan 8.240 nan 0.000 0.489 45 F N 4.632 124.517 119.950 -0.108 0.000 2.091 45 F HA 0.099 4.631 4.527 0.008 0.000 0.299 45 F C -1.253 174.353 175.800 -0.323 0.000 1.103 45 F CA 0.256 57.932 58.000 -0.539 0.000 1.228 45 F CB -1.295 37.454 39.000 -0.419 0.000 0.984 45 F HN 0.190 nan 8.300 nan 0.000 0.477 49 A N 0.458 123.204 122.820 -0.123 0.000 1.908 49 A HA -0.081 4.244 4.320 0.009 0.000 0.218 49 A C 1.683 179.108 177.584 -0.265 0.000 1.181 49 A CA 2.608 54.531 52.037 -0.191 0.000 0.627 49 A CB -0.503 18.394 19.000 -0.172 0.000 0.818 49 A HN 1.112 nan 8.150 nan 0.000 0.445 50 E N -0.366 119.733 120.200 -0.168 0.000 2.077 50 E HA -0.237 4.118 4.350 0.009 0.000 0.193 50 E C 2.176 178.701 176.600 -0.125 0.000 0.989 50 E CA 1.719 58.042 56.400 -0.128 0.000 0.800 50 E CB -0.244 29.478 29.700 0.036 0.000 0.746 50 E HN 0.730 nan 8.360 nan 0.000 0.452 51 Q N -0.160 119.584 119.800 -0.093 0.000 2.046 51 Q HA -0.044 4.302 4.340 0.009 0.000 0.200 51 Q C 0.758 176.691 176.000 -0.111 0.000 0.975 51 Q CA 0.892 56.654 55.803 -0.069 0.000 0.836 51 Q CB -0.199 28.510 28.738 -0.048 0.000 0.896 51 Q HN 0.306 nan 8.270 nan 0.000 0.428 55 E N 1.449 121.624 120.200 -0.042 0.000 2.110 55 E HA -0.014 4.342 4.350 0.009 0.000 0.193 55 E C 1.685 178.282 176.600 -0.005 0.000 0.988 55 E CA 1.062 57.455 56.400 -0.012 0.000 0.804 55 E CB -0.158 29.540 29.700 -0.003 0.000 0.745 55 E HN 0.506 nan 8.360 nan 0.000 0.458 56 L N -0.648 120.547 121.223 -0.047 0.000 2.599 56 L HA 0.082 4.427 4.340 0.009 0.000 0.230 56 L C 1.415 178.271 176.870 -0.023 0.000 1.141 56 L CA 0.525 55.349 54.840 -0.027 0.000 0.877 56 L CB -0.017 41.985 42.059 -0.094 0.000 1.009 56 L HN 0.288 nan 8.230 nan 0.000 0.447 57 G N 0.438 109.229 108.800 -0.016 0.000 2.147 57 G HA2 -0.239 3.727 3.960 0.009 0.000 0.244 57 G HA3 -0.239 3.727 3.960 0.009 0.000 0.244 57 G C 0.261 175.181 174.900 0.033 0.000 1.005 57 G CA -0.430 44.685 45.100 0.024 0.000 0.713 57 G HN 0.132 nan 8.290 nan 0.000 0.515 58 I N 1.348 121.909 120.570 -0.014 0.000 2.618 58 I HA 0.378 4.554 4.170 0.009 0.000 0.284 58 I C 1.467 177.702 176.117 0.196 0.000 1.146 58 I CA -0.115 61.190 61.300 0.007 0.000 1.425 58 I CB 0.097 37.934 38.000 -0.273 0.000 1.383 58 I HN 0.527 nan 8.210 nan 0.000 0.562 59 A N 5.464 128.371 122.820 0.145 0.000 2.567 59 A HA 0.246 4.572 4.320 0.009 0.000 0.240 59 A C 1.437 179.005 177.584 -0.028 0.000 1.053 59 A CA 0.479 52.566 52.037 0.083 0.000 0.755 59 A CB 0.082 19.148 19.000 0.111 0.000 0.978 59 A HN 0.985 nan 8.150 nan 0.000 0.507 60 A N 2.571 125.220 122.820 -0.286 0.000 1.972 60 A HA -0.067 4.258 4.320 0.009 0.000 0.219 60 A C 2.333 179.567 177.584 -0.583 0.000 1.169 60 A CA 2.085 53.602 52.037 -0.866 0.000 0.635 60 A CB -0.858 17.782 19.000 -0.600 0.000 0.810 60 A HN 1.742 nan 8.150 nan 0.000 0.446 61 S N -0.299 115.273 115.700 -0.213 0.000 2.507 61 S HA -0.085 4.390 4.470 0.009 0.000 0.235 61 S C 1.127 175.761 174.600 0.057 0.000 0.988 61 S CA 1.201 59.359 58.200 -0.070 0.000 0.944 61 S CB -0.274 62.915 63.200 -0.019 0.000 0.762 61 S HN 0.706 nan 8.310 nan 0.000 0.526 62 E N -0.293 119.995 120.200 0.147 0.000 2.481 62 E HA 0.222 4.578 4.350 0.009 0.000 0.198 62 E C 0.525 177.382 176.600 0.428 0.000 1.027 62 E CA -0.292 56.306 56.400 0.329 0.000 0.900 62 E CB -0.033 29.925 29.700 0.432 0.000 0.993 62 E HN 0.395 nan 8.360 nan 0.000 0.482 63 F N 2.128 122.118 119.950 0.068 0.000 2.126 63 F HA -0.200 4.330 4.527 0.006 0.000 0.299 63 F C 1.860 177.734 175.800 0.122 0.000 1.096 63 F CA 1.126 59.142 58.000 0.027 0.000 1.255 63 F CB -0.520 38.462 39.000 -0.029 0.000 0.997 63 F HN 0.031 nan 8.300 nan 0.000 0.479 64 D N -1.662 118.933 120.400 0.325 0.000 2.117 64 D HA -0.177 4.469 4.640 0.009 0.000 0.198 64 D C 2.253 178.734 176.300 0.302 0.000 0.982 64 D CA 1.255 55.406 54.000 0.252 0.000 0.828 64 D CB -0.673 40.238 40.800 0.186 0.000 0.967 64 D HN 0.426 nan 8.370 nan 0.000 0.464 65 H N -0.913 118.289 119.070 0.221 0.000 2.326 65 H HA -0.145 4.414 4.556 0.005 0.000 0.301 65 H C 2.120 177.603 175.328 0.257 0.000 1.081 65 H CA 0.842 57.020 56.048 0.218 0.000 1.334 65 H CB -0.137 29.766 29.762 0.235 0.000 1.385 65 H HN 0.028 nan 8.280 nan 0.000 0.504 66 F N 2.014 122.041 119.950 0.129 0.000 2.087 66 F HA -0.292 4.238 4.527 0.005 0.000 0.299 66 F C 2.616 178.408 175.800 -0.012 0.000 1.100 66 F CA 1.979 59.961 58.000 -0.030 0.000 1.226 66 F CB -0.342 38.514 39.000 -0.239 0.000 0.983 66 F HN 0.258 nan 8.300 nan 0.000 0.479 67 Q N -0.328 119.657 119.800 0.309 0.000 2.124 67 Q HA -0.180 4.166 4.340 0.009 0.000 0.202 67 Q C 2.473 178.584 176.000 0.185 0.000 0.977 67 Q CA 1.416 57.358 55.803 0.231 0.000 0.850 67 Q CB -0.515 28.326 28.738 0.171 0.000 0.901 67 Q HN 0.550 nan 8.270 nan 0.000 0.429 68 A N 1.083 123.996 122.820 0.155 0.000 1.877 68 A HA -0.248 4.077 4.320 0.009 0.000 0.216 68 A C 1.990 179.604 177.584 0.050 0.000 1.186 68 A CA 1.434 53.547 52.037 0.128 0.000 0.620 68 A CB -0.480 18.631 19.000 0.186 0.000 0.822 68 A HN 0.335 nan 8.150 nan 0.000 0.443 69 Q N -1.931 117.837 119.800 -0.053 0.000 2.096 69 Q HA -0.233 4.113 4.340 0.009 0.000 0.204 69 Q C 2.030 177.954 176.000 -0.126 0.000 0.982 69 Q CA 1.968 57.681 55.803 -0.150 0.000 0.850 69 Q CB -0.416 28.136 28.738 -0.310 0.000 0.901 69 Q HN 0.849 nan 8.270 nan 0.000 0.422 70 Y N 1.795 121.959 120.300 -0.227 0.000 2.145 70 Y HA -0.271 4.283 4.550 0.008 0.000 0.286 70 Y C 2.296 178.151 175.900 -0.076 0.000 1.145 70 Y CA 1.886 59.875 58.100 -0.184 0.000 1.148 70 Y CB -0.123 38.267 38.460 -0.117 0.000 0.981 70 Y HN -0.059 nan 8.280 nan 0.000 0.507 71 E N -0.066 120.187 120.200 0.088 0.000 2.110 71 E HA -0.198 4.157 4.350 0.009 0.000 0.193 71 E C 1.682 178.240 176.600 -0.070 0.000 0.988 71 E CA 1.273 57.691 56.400 0.030 0.000 0.804 71 E CB -0.582 29.202 29.700 0.140 0.000 0.745 71 E HN 0.662 nan 8.360 nan 0.000 0.458 72 D N 0.122 120.488 120.400 -0.057 0.000 2.117 72 D HA -0.050 4.595 4.640 0.009 0.000 0.197 72 D C 1.265 177.498 176.300 -0.112 0.000 0.987 72 D CA 0.611 54.574 54.000 -0.062 0.000 0.829 72 D CB -0.498 40.279 40.800 -0.039 0.000 0.961 72 D HN 0.175 nan 8.370 nan 0.000 0.460 76 S N 0.003 115.503 115.700 -0.333 0.000 2.575 76 S HA 0.153 4.629 4.470 0.009 0.000 0.215 76 S C 0.814 175.100 174.600 -0.523 0.000 0.966 76 S CA 0.133 58.130 58.200 -0.340 0.000 0.911 76 S CB -0.312 62.714 63.200 -0.290 0.000 0.780 76 S HN 0.662 nan 8.310 nan 0.000 0.514 77 H N -0.957 117.879 119.070 -0.389 0.000 2.785 77 H HA 0.192 4.753 4.556 0.009 0.000 0.268 77 H C 0.434 175.679 175.328 -0.138 0.000 1.153 77 H CA -0.145 55.766 56.048 -0.229 0.000 1.111 77 H CB 0.268 29.914 29.762 -0.194 0.000 1.633 77 H HN 0.352 nan 8.280 nan 0.000 0.576 78 Y N 1.476 121.813 120.300 0.061 0.000 2.315 78 Y HA -0.176 4.380 4.550 0.010 0.000 0.288 78 Y C 2.570 178.501 175.900 0.052 0.000 1.154 78 Y CA 1.336 59.473 58.100 0.063 0.000 1.229 78 Y CB -0.852 37.625 38.460 0.028 0.000 0.980 78 Y HN 0.428 nan 8.280 nan 0.000 0.540 79 D N -0.216 120.269 120.400 0.142 0.000 2.348 79 D HA -0.123 4.523 4.640 0.009 0.000 0.216 79 D C 1.824 178.175 176.300 0.084 0.000 0.970 79 D CA 0.916 54.968 54.000 0.086 0.000 0.889 79 D CB -0.501 40.315 40.800 0.028 0.000 0.912 79 D HN 0.547 nan 8.370 nan 0.000 0.524 80 Q N -0.799 119.064 119.800 0.105 0.000 2.403 80 Q HA 0.216 4.561 4.340 0.009 0.000 0.203 80 Q C -0.144 175.923 176.000 0.111 0.000 0.932 80 Q CA -0.045 55.822 55.803 0.107 0.000 0.945 80 Q CB 0.060 28.889 28.738 0.151 0.000 1.045 80 Q HN 0.558 nan 8.270 nan 0.000 0.511 81 I N 1.774 122.431 120.570 0.146 0.000 2.389 81 I HA 0.315 4.490 4.170 0.009 0.000 0.288 81 I C -0.350 175.853 176.117 0.144 0.000 0.999 81 I CA -0.610 60.779 61.300 0.148 0.000 1.129 81 I CB 1.601 39.738 38.000 0.227 0.000 1.288 81 I HN 0.007 nan 8.210 nan 0.000 0.444 82 E N 5.964 126.204 120.200 0.067 0.000 2.263 82 E HA 0.531 4.887 4.350 0.009 0.000 0.264 82 E C -0.733 175.853 176.600 -0.022 0.000 0.923 82 E CA -1.006 55.432 56.400 0.064 0.000 0.802 82 E CB 2.859 32.575 29.700 0.025 0.000 1.228 82 E HN 0.422 nan 8.360 nan 0.000 0.417 83 L N 1.665 122.875 121.223 -0.022 0.000 2.483 83 L HA 0.057 4.403 4.340 0.009 0.000 0.276 83 L C 0.179 176.995 176.870 -0.090 0.000 1.213 83 L CA -0.058 54.729 54.840 -0.089 0.000 0.843 83 L CB -0.214 41.767 42.059 -0.129 0.000 1.107 83 L HN 0.423 nan 8.230 nan 0.000 0.487 84 Y N 2.153 122.444 120.300 -0.015 0.000 2.578 84 Y HA 0.042 4.597 4.550 0.009 0.000 0.339 84 Y C -1.613 174.200 175.900 -0.145 0.000 1.231 84 Y CA -1.528 56.535 58.100 -0.062 0.000 1.461 84 Y CB -0.347 38.055 38.460 -0.098 0.000 1.323 84 Y HN 0.387 nan 8.280 nan 0.000 0.590 85 P HA 0.126 nan 4.420 nan 0.000 0.268 85 P C 0.753 177.958 177.300 -0.157 0.000 1.205 85 P CA 1.023 64.093 63.100 -0.051 0.000 0.771 85 P CB 0.796 32.477 31.700 -0.030 0.000 0.858 86 G N 2.260 110.966 108.800 -0.157 0.000 2.234 86 G HA2 -0.266 3.700 3.960 0.009 0.000 0.235 86 G HA3 -0.266 3.700 3.960 0.009 0.000 0.235 86 G C 0.944 175.690 174.900 -0.256 0.000 0.997 86 G CA 0.081 45.050 45.100 -0.219 0.000 0.623 86 G HN 0.435 nan 8.290 nan 0.000 0.514 87 I N 2.530 122.955 120.570 -0.241 0.000 2.252 87 I HA -0.137 4.039 4.170 0.009 0.000 0.245 87 I C 3.180 179.199 176.117 -0.162 0.000 1.102 87 I CA 2.739 63.886 61.300 -0.254 0.000 1.385 87 I CB -1.754 36.122 38.000 -0.207 0.000 1.064 87 I HN 0.546 nan 8.210 nan 0.000 0.414 88 T N -1.607 112.891 114.554 -0.092 0.000 2.746 88 T HA -0.121 4.234 4.350 0.009 0.000 0.267 88 T C 2.042 176.739 174.700 -0.005 0.000 1.039 88 T CA 1.698 63.798 62.100 0.001 0.000 1.142 88 T CB -0.636 68.253 68.868 0.035 0.000 0.866 88 T HN 0.172 nan 8.240 nan 0.000 0.444 89 S N 1.684 117.345 115.700 -0.065 0.000 2.383 89 S HA 0.052 4.527 4.470 0.009 0.000 0.227 89 S C 1.849 176.375 174.600 -0.122 0.000 1.026 89 S CA 0.967 59.121 58.200 -0.076 0.000 0.981 89 S CB -0.589 62.557 63.200 -0.091 0.000 0.818 89 S HN 0.418 nan 8.310 nan 0.000 0.472 90 L N 0.966 122.058 121.223 -0.219 0.000 2.012 90 L HA -0.007 4.338 4.340 0.009 0.000 0.210 90 L C 1.755 178.404 176.870 -0.368 0.000 1.073 90 L CA 1.873 56.502 54.840 -0.352 0.000 0.748 90 L CB -0.768 40.961 42.059 -0.551 0.000 0.891 90 L HN 0.194 nan 8.230 nan 0.000 0.431 91 F N 0.154 119.982 119.950 -0.203 0.000 2.365 91 F HA -0.074 4.459 4.527 0.009 0.000 0.300 91 F C 2.399 178.154 175.800 -0.076 0.000 1.090 91 F CA 0.895 58.800 58.000 -0.157 0.000 1.408 91 F CB -0.425 38.453 39.000 -0.203 0.000 1.060 91 F HN 0.196 nan 8.300 nan 0.000 0.534 92 E N -0.233 120.005 120.200 0.063 0.000 2.208 92 E HA -0.136 4.219 4.350 0.009 0.000 0.193 92 E C 1.795 178.389 176.600 -0.010 0.000 0.988 92 E CA 0.809 57.228 56.400 0.031 0.000 0.828 92 E CB -0.202 29.506 29.700 0.015 0.000 0.763 92 E HN 0.468 nan 8.360 nan 0.000 0.478 93 Q N -0.133 119.635 119.800 -0.053 0.000 2.392 93 Q HA 0.197 4.543 4.340 0.009 0.000 0.219 93 Q C 0.992 176.936 176.000 -0.094 0.000 0.895 93 Q CA -0.100 55.664 55.803 -0.065 0.000 0.929 93 Q CB 0.511 29.206 28.738 -0.072 0.000 1.077 93 Q HN 0.250 nan 8.270 nan 0.000 0.532 94 L N 3.802 124.944 121.223 -0.135 0.000 2.525 94 L HA 0.029 4.375 4.340 0.009 0.000 0.278 94 L C -1.883 174.869 176.870 -0.198 0.000 1.218 94 L CA -1.284 53.427 54.840 -0.215 0.000 0.878 94 L CB -0.144 41.784 42.059 -0.218 0.000 1.127 94 L HN -0.081 nan 8.230 nan 0.000 0.492 95 P HA -0.024 nan 4.420 nan 0.000 0.265 95 P C 0.455 177.672 177.300 -0.139 0.000 1.193 95 P CA -0.064 62.915 63.100 -0.202 0.000 0.765 95 P CB 0.666 32.208 31.700 -0.262 0.000 0.823 96 S N 1.390 117.049 115.700 -0.067 0.000 2.447 96 S HA -0.161 4.315 4.470 0.009 0.000 0.233 96 S C 1.271 175.857 174.600 -0.023 0.000 1.006 96 S CA 0.900 59.082 58.200 -0.029 0.000 0.957 96 S CB -0.679 62.514 63.200 -0.012 0.000 0.773 96 S HN 0.368 nan 8.310 nan 0.000 0.507 97 E N 1.304 121.484 120.200 -0.034 0.000 2.268 97 E HA 0.152 4.508 4.350 0.009 0.000 0.195 97 E C 0.345 176.940 176.600 -0.009 0.000 0.995 97 E CA 0.210 56.602 56.400 -0.014 0.000 0.836 97 E CB -0.447 29.249 29.700 -0.006 0.000 0.763 97 E HN 0.575 nan 8.360 nan 0.000 0.491 98 L N 2.048 123.243 121.223 -0.046 0.000 2.461 98 L HA 0.068 4.413 4.340 0.009 0.000 0.272 98 L C 0.393 177.285 176.870 0.037 0.000 1.197 98 L CA -0.291 54.539 54.840 -0.017 0.000 0.836 98 L CB 0.441 42.447 42.059 -0.089 0.000 1.105 98 L HN -0.023 nan 8.230 nan 0.000 0.477 99 R N 4.718 125.258 120.500 0.067 0.000 2.202 99 R HA 0.474 4.819 4.340 0.009 0.000 0.334 99 R C -0.698 175.676 176.300 0.123 0.000 1.036 99 R CA -0.308 55.843 56.100 0.084 0.000 0.878 99 R CB 0.155 30.500 30.300 0.074 0.000 1.067 99 R HN 0.505 nan 8.270 nan 0.000 0.457 100 L N 1.420 122.738 121.223 0.158 0.000 2.325 100 L HA 0.793 5.138 4.340 0.009 0.000 0.278 100 L C 0.828 177.841 176.870 0.237 0.000 1.023 100 L CA -0.687 54.312 54.840 0.265 0.000 0.811 100 L CB 2.055 44.319 42.059 0.343 0.000 1.249 100 L HN 0.700 nan 8.230 nan 0.000 0.431 101 G N 2.344 111.329 108.800 0.308 0.000 2.663 101 G HA2 0.684 4.649 3.960 0.009 0.000 0.299 101 G HA3 0.684 4.649 3.960 0.009 0.000 0.299 101 G C -1.687 173.419 174.900 0.344 0.000 1.372 101 G CA -0.513 44.736 45.100 0.249 0.000 0.781 101 G HN 0.381 nan 8.290 nan 0.000 0.491 102 I N 0.132 120.848 120.570 0.244 0.000 2.545 102 I HA 0.501 4.677 4.170 0.009 0.000 0.292 102 I C -0.816 175.412 176.117 0.185 0.000 1.040 102 I CA -1.062 60.398 61.300 0.266 0.000 1.068 102 I CB 2.463 40.591 38.000 0.214 0.000 1.251 102 I HN 0.147 nan 8.210 nan 0.000 0.424 103 V N 4.460 124.507 119.914 0.222 0.000 2.419 103 V HA 0.443 4.569 4.120 0.009 0.000 0.287 103 V C -0.267 175.954 176.094 0.212 0.000 1.017 103 V CA -0.372 62.007 62.300 0.131 0.000 0.844 103 V CB 1.595 33.377 31.823 -0.069 0.000 1.011 103 V HN 0.807 nan 8.190 nan 0.000 0.429 104 T N 2.085 116.731 114.554 0.154 0.000 2.906 104 T HA 0.377 4.732 4.350 0.009 0.000 0.295 104 T C 0.802 175.567 174.700 0.109 0.000 1.061 104 T CA -0.173 62.019 62.100 0.154 0.000 1.000 104 T CB 2.184 71.143 68.868 0.152 0.000 1.103 104 T HN 0.447 nan 8.240 nan 0.000 0.486 105 S N 1.876 117.633 115.700 0.095 0.000 2.593 105 S HA 0.128 4.604 4.470 0.009 0.000 0.217 105 S C 0.781 175.429 174.600 0.080 0.000 0.966 105 S CA 0.011 58.252 58.200 0.068 0.000 0.914 105 S CB -0.048 63.174 63.200 0.038 0.000 0.776 105 S HN 0.638 nan 8.310 nan 0.000 0.523 106 Q N 1.789 121.652 119.800 0.105 0.000 2.361 106 Q HA 0.112 4.458 4.340 0.009 0.000 0.276 106 Q C 0.214 176.282 176.000 0.113 0.000 1.022 106 Q CA 0.219 56.101 55.803 0.131 0.000 0.898 106 Q CB 0.476 29.303 28.738 0.149 0.000 1.246 106 Q HN 0.186 nan 8.270 nan 0.000 0.410 107 R N 1.525 122.099 120.500 0.123 0.000 2.738 107 R HA -0.004 4.341 4.340 0.009 0.000 0.268 107 R C 1.127 177.480 176.300 0.089 0.000 1.062 107 R CA -0.061 56.100 56.100 0.101 0.000 1.158 107 R CB 0.279 30.644 30.300 0.109 0.000 1.046 107 R HN 0.622 nan 8.270 nan 0.000 0.493 108 R N 2.095 122.636 120.500 0.068 0.000 2.091 108 R HA -0.162 4.183 4.340 0.009 0.000 0.238 108 R C 1.270 177.599 176.300 0.048 0.000 1.136 108 R CA 1.907 58.038 56.100 0.052 0.000 0.959 108 R CB -0.444 29.880 30.300 0.040 0.000 0.856 108 R HN 0.549 nan 8.270 nan 0.000 0.437 109 N N 0.713 119.448 118.700 0.059 0.000 2.104 109 N HA -0.201 4.545 4.740 0.009 0.000 0.190 109 N C 1.547 177.103 175.510 0.076 0.000 1.024 109 N CA 1.703 54.788 53.050 0.060 0.000 0.853 109 N CB -0.353 38.175 38.487 0.068 0.000 1.008 109 N HN 0.548 nan 8.380 nan 0.000 0.424 110 E N 0.179 120.448 120.200 0.114 0.000 2.072 110 E HA -0.143 4.213 4.350 0.009 0.000 0.191 110 E C 1.919 178.558 176.600 0.066 0.000 0.985 110 E CA 0.525 57.024 56.400 0.165 0.000 0.801 110 E CB -0.073 29.763 29.700 0.227 0.000 0.750 110 E HN 0.128 nan 8.360 nan 0.000 0.452 111 L N 1.598 122.854 121.223 0.056 0.000 2.017 111 L HA -0.181 4.165 4.340 0.009 0.000 0.208 111 L C 2.087 178.928 176.870 -0.048 0.000 1.073 111 L CA 1.856 56.709 54.840 0.021 0.000 0.745 111 L CB -0.453 41.632 42.059 0.045 0.000 0.894 111 L HN 0.083 nan 8.230 nan 0.000 0.432 112 E N -0.070 120.104 120.200 -0.042 0.000 2.031 112 E HA -0.178 4.178 4.350 0.009 0.000 0.193 112 E C 2.350 178.867 176.600 -0.138 0.000 0.994 112 E CA 1.654 58.010 56.400 -0.074 0.000 0.800 112 E CB -0.657 29.019 29.700 -0.039 0.000 0.752 112 E HN 0.725 nan 8.360 nan 0.000 0.447 113 S N 0.257 115.870 115.700 -0.144 0.000 2.423 113 S HA 0.015 4.491 4.470 0.009 0.000 0.231 113 S C 1.285 175.491 174.600 -0.656 0.000 1.014 113 S CA 0.628 58.694 58.200 -0.223 0.000 0.965 113 S CB -0.352 62.849 63.200 0.002 0.000 0.785 113 S HN 0.198 nan 8.310 nan 0.000 0.495 117 S N -0.507 115.019 115.700 -0.289 0.000 2.453 117 S HA 0.056 4.532 4.470 0.009 0.000 0.231 117 S C 0.453 174.858 174.600 -0.325 0.000 1.005 117 S CA 0.223 58.240 58.200 -0.304 0.000 0.949 117 S CB -0.419 62.571 63.200 -0.349 0.000 0.774 117 S HN 0.224 nan 8.310 nan 0.000 0.510 118 Y N 3.530 123.676 120.300 -0.257 0.000 2.569 118 Y HA 0.264 4.820 4.550 0.009 0.000 0.332 118 Y C -1.230 174.445 175.900 -0.376 0.000 1.120 118 Y CA -2.069 55.845 58.100 -0.311 0.000 1.416 118 Y CB -0.300 37.849 38.460 -0.518 0.000 1.210 118 Y HN 0.153 nan 8.280 nan 0.000 0.528 119 P HA -0.191 nan 4.420 nan 0.000 0.218 119 P C 0.239 177.480 177.300 -0.099 0.000 1.148 119 P CA 0.999 64.065 63.100 -0.057 0.000 0.822 119 P CB -0.145 31.569 31.700 0.024 0.000 0.784 126 V N 1.575 121.524 119.914 0.057 0.000 3.000 126 V HA 0.699 4.825 4.120 0.009 0.000 0.300 126 V C -1.469 174.662 176.094 0.061 0.000 1.251 126 V CA 0.485 62.814 62.300 0.049 0.000 0.972 126 V CB 2.229 34.079 31.823 0.045 0.000 1.065 126 V HN 1.060 nan 8.190 nan 0.000 0.431 127 T N 4.932 119.514 114.554 0.047 0.000 2.879 127 T HA 0.713 5.069 4.350 0.009 0.000 0.290 127 T C -1.082 173.646 174.700 0.046 0.000 0.993 127 T CA -0.614 61.520 62.100 0.056 0.000 0.975 127 T CB 1.383 70.278 68.868 0.045 0.000 0.981 127 T HN 0.483 nan 8.240 nan 0.000 0.439 128 I N 4.092 124.693 120.570 0.052 0.000 2.362 128 I HA 0.453 4.628 4.170 0.009 0.000 0.289 128 I C 0.837 176.986 176.117 0.053 0.000 0.994 128 I CA -0.439 60.884 61.300 0.039 0.000 1.158 128 I CB 1.302 39.313 38.000 0.019 0.000 1.315 128 I HN 1.013 nan 8.210 nan 0.000 0.451 129 S N 4.797 120.527 115.700 0.049 0.000 2.767 129 S HA 0.677 5.153 4.470 0.009 0.000 0.300 129 S C 1.194 175.825 174.600 0.052 0.000 1.123 129 S CA -0.058 58.177 58.200 0.059 0.000 0.992 129 S CB 1.772 65.007 63.200 0.058 0.000 1.138 129 S HN 0.621 nan 8.310 nan 0.000 0.550 130 A N 0.431 123.286 122.820 0.059 0.000 1.978 130 A HA -0.087 4.239 4.320 0.009 0.000 0.220 130 A C 1.544 179.155 177.584 0.045 0.000 1.170 130 A CA 1.737 53.806 52.037 0.052 0.000 0.636 130 A CB -1.049 17.987 19.000 0.060 0.000 0.810 130 A HN 0.864 nan 8.150 nan 0.000 0.448 131 D N -0.224 120.203 120.400 0.046 0.000 2.363 131 D HA -0.042 4.604 4.640 0.009 0.000 0.226 131 D C 0.302 176.621 176.300 0.032 0.000 1.020 131 D CA 0.607 54.632 54.000 0.040 0.000 0.892 131 D CB -0.037 40.789 40.800 0.042 0.000 0.900 131 D HN 0.445 nan 8.370 nan 0.000 0.531 132 D N 0.092 120.510 120.400 0.029 0.000 2.379 132 D HA 0.004 4.650 4.640 0.009 0.000 0.208 132 D C 0.955 177.266 176.300 0.018 0.000 1.065 132 D CA 0.485 54.499 54.000 0.023 0.000 0.848 132 D CB 1.101 41.915 40.800 0.023 0.000 0.949 132 D HN 0.206 nan 8.370 nan 0.000 0.509 133 T N -2.403 112.162 114.554 0.018 0.000 2.883 133 T HA 0.380 4.736 4.350 0.009 0.000 0.301 133 T C -2.480 172.230 174.700 0.017 0.000 1.158 133 T CA -1.276 60.833 62.100 0.014 0.000 1.007 133 T CB 2.806 71.678 68.868 0.008 0.000 1.186 133 T HN -0.335 nan 8.240 nan 0.000 0.499 134 P HA 0.243 nan 4.420 nan 0.000 0.245 134 P C -0.253 177.057 177.300 0.017 0.000 1.212 134 P CA 0.125 63.236 63.100 0.017 0.000 0.774 134 P CB 0.219 31.928 31.700 0.014 0.000 0.999 135 K N 0.252 120.660 120.400 0.014 0.000 2.350 135 K HA 0.512 4.838 4.320 0.009 0.000 0.241 135 K C 0.189 176.798 176.600 0.015 0.000 0.994 135 K CA -0.785 55.510 56.287 0.013 0.000 0.839 135 K CB 2.188 34.693 32.500 0.008 0.000 1.244 135 K HN -0.139 nan 8.250 nan 0.000 0.443 136 R N 1.180 121.690 120.500 0.016 0.000 2.803 136 R HA 0.340 4.686 4.340 0.009 0.000 0.276 136 R C -0.298 176.013 176.300 0.017 0.000 0.978 136 R CA -0.933 55.179 56.100 0.019 0.000 0.939 136 R CB 1.370 31.682 30.300 0.020 0.000 1.179 136 R HN 0.510 nan 8.270 nan 0.000 0.472 137 K N 2.574 122.990 120.400 0.026 0.000 2.561 137 K HA -0.023 4.302 4.320 0.009 0.000 0.280 137 K C -1.474 175.136 176.600 0.018 0.000 0.975 137 K CA -0.578 55.730 56.287 0.035 0.000 1.024 137 K CB 0.403 32.946 32.500 0.071 0.000 0.883 137 K HN 0.293 nan 8.250 nan 0.000 0.496 138 P HA -0.039 nan 4.420 nan 0.000 0.257 138 P C -0.366 176.940 177.300 0.010 0.000 1.325 138 P CA 0.169 63.278 63.100 0.015 0.000 0.850 138 P CB 0.151 31.849 31.700 -0.004 0.000 1.324 139 D N 2.289 122.693 120.400 0.007 0.000 2.443 139 D HA -0.013 4.633 4.640 0.009 0.000 0.239 139 D C -1.149 175.149 176.300 -0.003 0.000 1.136 139 D CA -1.206 52.796 54.000 0.002 0.000 0.879 139 D CB 1.575 42.377 40.800 0.002 0.000 1.195 139 D HN 0.059 nan 8.370 nan 0.000 0.443 140 P HA -0.101 nan 4.420 nan 0.000 0.229 140 P C 1.704 178.983 177.300 -0.035 0.000 1.160 140 P CA 0.093 63.181 63.100 -0.021 0.000 0.777 140 P CB 0.315 32.007 31.700 -0.013 0.000 0.814 141 L N 1.497 122.707 121.223 -0.022 0.000 2.013 141 L HA -0.078 4.268 4.340 0.009 0.000 0.212 141 L C -0.792 176.058 176.870 -0.033 0.000 1.073 141 L CA 2.776 57.603 54.840 -0.021 0.000 0.753 141 L CB -2.247 39.806 42.059 -0.010 0.000 0.890 141 L HN 0.015 nan 8.230 nan 0.000 0.432 142 P HA -0.161 nan 4.420 nan 0.000 0.216 142 P C 1.936 179.179 177.300 -0.095 0.000 1.153 142 P CA 1.097 64.170 63.100 -0.046 0.000 0.848 142 P CB -0.126 31.555 31.700 -0.031 0.000 0.787 143 L N -0.880 120.248 121.223 -0.159 0.000 2.056 143 L HA -0.091 4.255 4.340 0.009 0.000 0.207 143 L C 2.171 178.958 176.870 -0.139 0.000 1.078 143 L CA 1.750 56.441 54.840 -0.248 0.000 0.749 143 L CB -1.448 40.386 42.059 -0.375 0.000 0.901 143 L HN -0.131 nan 8.230 nan 0.000 0.433 144 L N -1.286 119.885 121.223 -0.087 0.000 2.141 144 L HA -0.168 4.178 4.340 0.009 0.000 0.209 144 L C 2.264 179.113 176.870 -0.034 0.000 1.094 144 L CA 1.419 56.230 54.840 -0.048 0.000 0.763 144 L CB -0.868 41.174 42.059 -0.029 0.000 0.908 144 L HN 0.269 nan 8.230 nan 0.000 0.437 145 T N -0.117 114.416 114.554 -0.034 0.000 2.777 145 T HA -0.145 4.210 4.350 0.009 0.000 0.266 145 T C 2.043 176.734 174.700 -0.016 0.000 1.040 145 T CA 1.270 63.358 62.100 -0.019 0.000 1.141 145 T CB -0.176 68.684 68.868 -0.014 0.000 0.868 145 T HN 0.440 nan 8.240 nan 0.000 0.444 146 A N 1.345 124.147 122.820 -0.030 0.000 1.877 146 A HA 0.000 4.326 4.320 0.009 0.000 0.216 146 A C 2.288 179.867 177.584 -0.007 0.000 1.186 146 A CA 1.253 53.279 52.037 -0.018 0.000 0.620 146 A CB -0.859 18.119 19.000 -0.037 0.000 0.822 146 A HN 0.479 nan 8.150 nan 0.000 0.443 147 L N -1.002 120.209 121.223 -0.020 0.000 2.141 147 L HA -0.141 4.205 4.340 0.009 0.000 0.209 147 L C 2.748 179.624 176.870 0.010 0.000 1.094 147 L CA 1.440 56.280 54.840 -0.001 0.000 0.763 147 L CB -0.623 41.433 42.059 -0.005 0.000 0.908 147 L HN 0.524 nan 8.230 nan 0.000 0.437 148 E N 0.631 120.834 120.200 0.004 0.000 2.110 148 E HA -0.227 4.129 4.350 0.009 0.000 0.193 148 E C 2.134 178.742 176.600 0.012 0.000 0.988 148 E CA 1.372 57.777 56.400 0.009 0.000 0.804 148 E CB -0.087 29.616 29.700 0.005 0.000 0.745 148 E HN 0.494 nan 8.360 nan 0.000 0.458 149 K N -0.203 120.205 120.400 0.012 0.000 2.211 149 K HA -0.060 4.265 4.320 0.009 0.000 0.203 149 K C 2.033 178.646 176.600 0.021 0.000 1.050 149 K CA 1.404 57.700 56.287 0.016 0.000 0.945 149 K CB -0.014 32.495 32.500 0.015 0.000 0.732 149 K HN 0.445 nan 8.250 nan 0.000 0.451 150 V N -1.755 118.175 119.914 0.026 0.000 3.444 150 V HA 0.174 4.300 4.120 0.009 0.000 0.308 150 V C 0.057 176.170 176.094 0.033 0.000 1.371 150 V CA -0.351 61.968 62.300 0.033 0.000 1.141 150 V CB -0.781 31.069 31.823 0.043 0.000 1.037 150 V HN 0.322 nan 8.190 nan 0.000 0.433 151 N N 0.331 119.047 118.700 0.027 0.000 2.705 151 N HA -0.174 4.571 4.740 0.009 0.000 0.255 151 N C -0.699 174.832 175.510 0.034 0.000 1.008 151 N CA 1.067 54.133 53.050 0.027 0.000 0.742 151 N CB -1.276 37.225 38.487 0.025 0.000 0.906 151 N HN 0.566 nan 8.380 nan 0.000 0.541 152 V N 0.388 120.325 119.914 0.038 0.000 2.588 152 V HA 0.815 4.940 4.120 0.009 0.000 0.304 152 V C 0.610 176.732 176.094 0.045 0.000 1.042 152 V CA -0.675 61.654 62.300 0.049 0.000 0.877 152 V CB 1.650 33.511 31.823 0.064 0.000 0.996 152 V HN 0.486 nan 8.190 nan 0.000 0.425 153 A N 6.146 128.995 122.820 0.049 0.000 2.386 153 A HA 0.568 4.893 4.320 0.009 0.000 0.248 153 A C -1.435 176.184 177.584 0.058 0.000 1.082 153 A CA -1.019 51.045 52.037 0.046 0.000 0.789 153 A CB 0.106 19.132 19.000 0.043 0.000 1.025 153 A HN 0.696 nan 8.150 nan 0.000 0.490 154 P HA -0.245 nan 4.420 nan 0.000 0.216 154 P C 1.423 178.778 177.300 0.092 0.000 1.150 154 P CA 1.727 64.862 63.100 0.058 0.000 0.843 154 P CB 0.022 31.747 31.700 0.041 0.000 0.787 155 Q N -1.082 118.769 119.800 0.085 0.000 2.364 155 Q HA -0.110 4.235 4.340 0.009 0.000 0.209 155 Q C 0.597 176.686 176.000 0.147 0.000 0.977 155 Q CA 1.347 57.211 55.803 0.102 0.000 0.885 155 Q CB -0.956 27.820 28.738 0.063 0.000 0.941 155 Q HN 0.312 nan 8.270 nan 0.000 0.464 156 N N 0.566 119.359 118.700 0.154 0.000 2.238 156 N HA 0.334 5.080 4.740 0.009 0.000 0.222 156 N C -0.577 175.125 175.510 0.319 0.000 1.133 156 N CA 0.402 53.573 53.050 0.201 0.000 0.854 156 N CB 1.214 39.775 38.487 0.124 0.000 1.041 156 N HN 0.300 nan 8.380 nan 0.000 0.510 157 A N 0.458 123.453 122.820 0.291 0.000 2.380 157 A HA 0.736 5.062 4.320 0.009 0.000 0.315 157 A C -1.169 176.401 177.584 -0.023 0.000 1.101 157 A CA -0.535 51.597 52.037 0.159 0.000 0.771 157 A CB 1.560 20.608 19.000 0.080 0.000 1.287 157 A HN 0.152 nan 8.150 nan 0.000 0.436 158 L N 1.351 122.403 121.223 -0.285 0.000 2.381 158 L HA 0.700 5.045 4.340 0.009 0.000 0.274 158 L C -1.637 175.127 176.870 -0.176 0.000 0.988 158 L CA -0.416 54.159 54.840 -0.443 0.000 0.824 158 L CB 1.481 42.975 42.059 -0.941 0.000 1.263 158 L HN 0.612 nan 8.230 nan 0.000 0.410 159 F N 6.372 126.162 119.950 -0.267 0.000 2.405 159 F HA 0.591 5.123 4.527 0.009 0.000 0.355 159 F C -0.501 174.976 175.800 -0.538 0.000 1.121 159 F CA -1.272 56.574 58.000 -0.257 0.000 1.112 159 F CB 0.705 39.700 39.000 -0.009 0.000 1.126 159 F HN 0.304 nan 8.300 nan 0.000 0.481 160 I N 6.183 126.369 120.570 -0.640 0.000 2.339 160 I HA 0.662 4.838 4.170 0.009 0.000 0.290 160 I C 0.363 176.046 176.117 -0.722 0.000 0.994 160 I CA -0.293 60.556 61.300 -0.752 0.000 1.191 160 I CB 1.064 38.757 38.000 -0.513 0.000 1.343 160 I HN 0.728 nan 8.210 nan 0.000 0.458 161 G N 3.657 111.972 108.800 -0.809 0.000 2.634 161 G HA2 0.350 4.316 3.960 0.009 0.000 0.309 161 G HA3 0.350 4.316 3.960 0.009 0.000 0.309 161 G C -1.697 173.112 174.900 -0.152 0.000 1.299 161 G CA -0.236 44.637 45.100 -0.378 0.000 0.798 161 G HN 0.445 nan 8.290 nan 0.000 0.490 162 D N -0.434 119.932 120.400 -0.058 0.000 3.078 162 D HA 0.417 5.062 4.640 0.009 0.000 0.363 162 D C -0.040 176.234 176.300 -0.044 0.000 1.391 162 D CA 0.223 54.183 54.000 -0.067 0.000 0.754 162 D CB 0.209 40.896 40.800 -0.189 0.000 1.238 162 D HN 0.619 nan 8.370 nan 0.000 0.500 163 S N -1.934 113.740 115.700 -0.043 0.000 2.588 163 S HA 0.391 4.866 4.470 0.009 0.000 0.275 163 S C 0.942 175.446 174.600 -0.159 0.000 1.130 163 S CA -0.652 57.492 58.200 -0.093 0.000 0.855 163 S CB 1.597 64.736 63.200 -0.101 0.000 1.116 163 S HN -0.176 nan 8.310 nan 0.000 0.472 164 V N 1.955 121.786 119.914 -0.138 0.000 2.407 164 V HA -0.134 3.991 4.120 0.009 0.000 0.248 164 V C 2.664 178.665 176.094 -0.154 0.000 1.055 164 V CA 2.491 64.695 62.300 -0.160 0.000 1.049 164 V CB -1.119 30.645 31.823 -0.098 0.000 0.662 164 V HN 0.952 nan 8.190 nan 0.000 0.455 165 S N -0.266 115.373 115.700 -0.102 0.000 2.368 165 S HA -0.211 4.264 4.470 0.009 0.000 0.225 165 S C 1.748 176.331 174.600 -0.028 0.000 1.030 165 S CA 1.571 59.736 58.200 -0.059 0.000 0.999 165 S CB -0.381 62.797 63.200 -0.038 0.000 0.844 165 S HN 0.631 nan 8.310 nan 0.000 0.459 166 D N 1.136 121.512 120.400 -0.041 0.000 2.117 166 D HA -0.077 4.568 4.640 0.009 0.000 0.197 166 D C 1.986 178.204 176.300 -0.135 0.000 0.987 166 D CA 0.945 54.988 54.000 0.072 0.000 0.829 166 D CB -0.323 40.468 40.800 -0.015 0.000 0.961 166 D HN 0.507 nan 8.370 nan 0.000 0.460 167 E N 0.480 120.303 120.200 -0.629 0.000 2.077 167 E HA -0.184 4.172 4.350 0.009 0.000 0.193 167 E C 2.183 178.591 176.600 -0.320 0.000 0.989 167 E CA 0.846 56.722 56.400 -0.873 0.000 0.800 167 E CB -0.052 29.165 29.700 -0.806 0.000 0.746 167 E HN 0.370 nan 8.360 nan 0.000 0.452 168 Q N -0.091 119.599 119.800 -0.183 0.000 2.119 168 Q HA -0.108 4.237 4.340 0.009 0.000 0.201 168 Q C 2.234 178.223 176.000 -0.017 0.000 0.972 168 Q CA 1.540 57.292 55.803 -0.084 0.000 0.847 168 Q CB -0.014 28.684 28.738 -0.066 0.000 0.903 168 Q HN 0.228 nan 8.270 nan 0.000 0.433 169 T N 1.036 115.610 114.554 0.035 0.000 2.652 169 T HA -0.223 4.132 4.350 0.009 0.000 0.267 169 T C 1.931 176.687 174.700 0.093 0.000 1.039 169 T CA 1.426 63.575 62.100 0.081 0.000 1.153 169 T CB -0.362 68.610 68.868 0.172 0.000 0.863 169 T HN 0.420 nan 8.240 nan 0.000 0.428 170 A N 1.245 124.182 122.820 0.194 0.000 1.877 170 A HA -0.157 4.168 4.320 0.009 0.000 0.216 170 A C 2.526 180.171 177.584 0.103 0.000 1.186 170 A CA 1.762 53.934 52.037 0.224 0.000 0.620 170 A CB -1.000 18.267 19.000 0.445 0.000 0.822 170 A HN 0.421 nan 8.150 nan 0.000 0.443 171 Q N -1.101 118.726 119.800 0.045 0.000 2.061 171 Q HA -0.113 4.232 4.340 0.009 0.000 0.204 171 Q C 2.643 178.652 176.000 0.017 0.000 0.984 171 Q CA 1.628 57.441 55.803 0.017 0.000 0.846 171 Q CB -1.103 27.622 28.738 -0.021 0.000 0.902 171 Q HN 0.919 nan 8.270 nan 0.000 0.421 172 A N 0.474 123.300 122.820 0.011 0.000 1.933 172 A HA 0.079 4.405 4.320 0.009 0.000 0.218 172 A C 2.293 179.883 177.584 0.010 0.000 1.175 172 A CA 1.658 53.699 52.037 0.006 0.000 0.628 172 A CB -0.710 18.291 19.000 0.002 0.000 0.814 172 A HN 0.551 nan 8.150 nan 0.000 0.444 173 A N -1.149 121.680 122.820 0.016 0.000 2.208 173 A HA 0.149 4.475 4.320 0.009 0.000 0.209 173 A C 0.772 178.370 177.584 0.024 0.000 1.161 173 A CA 0.637 52.681 52.037 0.011 0.000 0.782 173 A CB -0.382 18.615 19.000 -0.005 0.000 0.816 173 A HN 0.514 nan 8.150 nan 0.000 0.477 174 N N -1.136 117.584 118.700 0.034 0.000 2.740 174 N HA -0.126 4.619 4.740 0.009 0.000 0.248 174 N C -0.704 174.845 175.510 0.065 0.000 1.062 174 N CA 1.098 54.174 53.050 0.043 0.000 0.704 174 N CB -1.635 36.871 38.487 0.033 0.000 0.968 174 N HN 0.254 nan 8.380 nan 0.000 0.547 175 V N 0.325 120.289 119.914 0.083 0.000 2.495 175 V HA 0.261 4.386 4.120 0.009 0.000 0.298 175 V C 0.380 176.565 176.094 0.152 0.000 1.031 175 V CA -0.939 61.428 62.300 0.111 0.000 0.871 175 V CB 2.165 34.044 31.823 0.093 0.000 0.988 175 V HN 0.027 nan 8.190 nan 0.000 0.432 176 D N 2.529 123.025 120.400 0.159 0.000 2.449 176 D HA 0.168 4.813 4.640 0.009 0.000 0.236 176 D C -0.600 175.806 176.300 0.176 0.000 1.149 176 D CA 0.573 54.671 54.000 0.163 0.000 0.878 176 D CB 0.572 41.504 40.800 0.219 0.000 1.198 176 D HN 0.354 nan 8.370 nan 0.000 0.446 177 F N 0.471 120.425 119.950 0.006 0.000 2.469 177 F HA 0.531 5.063 4.527 0.009 0.000 0.332 177 F C 0.391 176.149 175.800 -0.069 0.000 1.103 177 F CA -0.678 57.304 58.000 -0.031 0.000 0.979 177 F CB 1.775 40.743 39.000 -0.052 0.000 1.137 177 F HN 0.207 nan 8.300 nan 0.000 0.463 178 G N 6.405 114.788 108.800 -0.696 0.000 2.437 178 G HA2 0.492 4.457 3.960 0.009 0.000 0.315 178 G HA3 0.492 4.457 3.960 0.009 0.000 0.315 178 G C -1.901 172.587 174.900 -0.686 0.000 1.210 178 G CA -0.621 44.206 45.100 -0.456 0.000 0.943 178 G HN 0.670 nan 8.290 nan 0.000 0.471 179 L N 3.264 124.250 121.223 -0.396 0.000 2.313 179 L HA 0.633 4.979 4.340 0.009 0.000 0.282 179 L C 0.816 177.519 176.870 -0.277 0.000 1.092 179 L CA -0.396 54.307 54.840 -0.228 0.000 0.831 179 L CB 1.050 43.061 42.059 -0.080 0.000 1.159 179 L HN 0.545 nan 8.230 nan 0.000 0.442 180 A N 5.332 127.863 122.820 -0.482 0.000 2.807 180 A HA 0.331 4.656 4.320 0.009 0.000 0.307 180 A C 1.123 178.139 177.584 -0.947 0.000 1.532 180 A CA -0.368 50.994 52.037 -1.125 0.000 1.215 180 A CB -0.249 17.827 19.000 -1.539 0.000 1.127 180 A HN 0.750 nan 8.150 nan 0.000 0.543 181 V N 1.819 121.446 119.914 -0.479 0.000 2.490 181 V HA -0.262 3.864 4.120 0.009 0.000 0.250 181 V C 2.137 178.113 176.094 -0.196 0.000 1.061 181 V CA 2.309 64.474 62.300 -0.226 0.000 1.064 181 V CB -1.050 30.745 31.823 -0.047 0.000 0.670 181 V HN 1.153 nan 8.190 nan 0.000 0.461 182 W N 1.444 122.663 121.300 -0.134 0.000 2.468 182 W HA 0.260 4.925 4.660 0.009 0.000 0.262 182 W C 1.255 177.598 176.519 -0.294 0.000 1.241 182 W CA 0.065 57.277 57.345 -0.222 0.000 1.232 182 W CB -1.317 27.945 29.460 -0.330 0.000 1.124 182 W HN 0.116 nan 8.180 nan 0.000 0.597 186 P HA -0.008 nan 4.420 nan 0.000 0.217 186 P C 0.634 177.907 177.300 -0.046 0.000 1.151 186 P CA 1.047 64.122 63.100 -0.041 0.000 0.828 186 P CB 0.218 31.933 31.700 0.024 0.000 0.788 187 N N -0.064 118.648 118.700 0.020 0.000 2.171 187 N HA -0.046 4.699 4.740 0.009 0.000 0.184 187 N C 1.903 177.414 175.510 0.001 0.000 1.021 187 N CA 0.984 54.079 53.050 0.075 0.000 0.854 187 N CB -0.588 37.924 38.487 0.043 0.000 0.994 187 N HN 0.015 nan 8.380 nan 0.000 0.426 188 A N 0.961 123.745 122.820 -0.061 0.000 1.978 188 A HA -0.228 4.098 4.320 0.009 0.000 0.220 188 A C 1.799 179.313 177.584 -0.118 0.000 1.170 188 A CA 1.784 53.762 52.037 -0.097 0.000 0.636 188 A CB -0.575 18.370 19.000 -0.091 0.000 0.810 188 A HN 0.243 nan 8.150 nan 0.000 0.448 189 D N -1.430 118.858 120.400 -0.187 0.000 2.263 189 D HA -0.142 4.503 4.640 0.009 0.000 0.208 189 D C 1.521 177.655 176.300 -0.277 0.000 0.971 189 D CA 1.030 54.873 54.000 -0.262 0.000 0.867 189 D CB -0.158 40.423 40.800 -0.365 0.000 0.929 189 D HN 0.610 nan 8.370 nan 0.000 0.492 190 H N -1.247 117.792 119.070 -0.051 0.000 2.553 190 H HA 0.226 4.787 4.556 0.009 0.000 0.265 190 H C 0.990 176.284 175.328 -0.056 0.000 0.964 190 H CA 0.520 56.539 56.048 -0.048 0.000 1.156 190 H CB -0.305 29.431 29.762 -0.043 0.000 1.411 190 H HN 0.268 nan 8.280 nan 0.000 0.558 191 Q N 1.533 121.346 119.800 0.021 0.000 2.299 191 Q HA 0.255 4.601 4.340 0.009 0.000 0.246 191 Q C 0.127 176.106 176.000 -0.035 0.000 0.935 191 Q CA -0.565 55.223 55.803 -0.025 0.000 0.887 191 Q CB 0.663 29.346 28.738 -0.091 0.000 1.223 191 Q HN 0.193 nan 8.270 nan 0.000 0.439 192 K N 0.920 121.299 120.400 -0.036 0.000 2.379 192 K HA 0.527 4.853 4.320 0.009 0.000 0.284 192 K C -0.116 176.459 176.600 -0.041 0.000 1.044 192 K CA 0.495 56.758 56.287 -0.039 0.000 0.974 192 K CB -0.254 32.225 32.500 -0.035 0.000 0.962 192 K HN 1.470 nan 8.250 nan 0.000 0.474 193 V N 0.370 120.261 119.914 -0.039 0.000 3.160 193 V HA 0.827 4.952 4.120 0.009 0.000 0.310 193 V C 1.053 177.097 176.094 -0.083 0.000 1.181 193 V CA -0.149 62.148 62.300 -0.004 0.000 1.047 193 V CB 1.342 33.217 31.823 0.087 0.000 1.068 193 V HN 0.775 nan 8.190 nan 0.000 0.441 194 A N -0.321 122.441 122.820 -0.096 0.000 1.929 194 A HA 0.183 4.509 4.320 0.009 0.000 0.216 194 A C 0.964 178.147 177.584 -0.669 0.000 1.176 194 A CA 1.286 53.143 52.037 -0.300 0.000 0.628 194 A CB -0.587 18.311 19.000 -0.169 0.000 0.816 194 A HN 0.981 nan 8.150 nan 0.000 0.444 195 H N -1.908 117.036 119.070 -0.211 0.000 2.996 195 H HA 0.512 5.073 4.556 0.009 0.000 0.368 195 H C -1.161 173.769 175.328 -0.664 0.000 1.185 195 H CA -0.659 55.115 56.048 -0.457 0.000 1.160 195 H CB 1.267 30.669 29.762 -0.601 0.000 1.820 195 H HN 0.216 nan 8.280 nan 0.000 0.547 196 R N 1.669 121.842 120.500 -0.545 0.000 2.439 196 R HA 0.390 4.736 4.340 0.009 0.000 0.310 196 R C -1.246 174.762 176.300 -0.487 0.000 0.955 196 R CA -0.625 55.206 56.100 -0.449 0.000 0.853 196 R CB 1.072 31.252 30.300 -0.201 0.000 1.171 196 R HN 0.220 nan 8.270 nan 0.000 0.449 197 F N 2.378 122.339 119.950 0.017 0.000 2.403 197 F HA 0.262 4.794 4.527 0.009 0.000 0.355 197 F C 1.270 177.181 175.800 0.184 0.000 1.119 197 F CA -0.818 57.249 58.000 0.112 0.000 1.007 197 F CB 1.793 40.914 39.000 0.203 0.000 1.194 197 F HN 0.341 nan 8.300 nan 0.000 0.443 198 Q N 1.298 121.282 119.800 0.305 0.000 2.079 198 Q HA -0.075 4.270 4.340 0.009 0.000 0.200 198 Q C 0.619 176.822 176.000 0.339 0.000 0.974 198 Q CA 1.047 56.991 55.803 0.235 0.000 0.840 198 Q CB -0.016 28.799 28.738 0.129 0.000 0.898 198 Q HN 0.545 nan 8.270 nan 0.000 0.430 199 K N -2.393 118.172 120.400 0.275 0.000 2.509 199 K HA 0.390 4.716 4.320 0.009 0.000 0.266 199 K C -2.648 173.787 176.600 -0.276 0.000 0.987 199 K CA -1.459 54.824 56.287 -0.007 0.000 0.868 199 K CB 0.693 33.133 32.500 -0.100 0.000 1.421 199 K HN -0.282 nan 8.250 nan 0.000 0.444 200 P HA -0.073 nan 4.420 nan 0.000 0.216 200 P C 1.337 178.391 177.300 -0.411 0.000 1.153 200 P CA 1.276 63.861 63.100 -0.858 0.000 0.858 200 P CB -0.100 31.032 31.700 -0.947 0.000 0.789 201 L N -0.854 120.185 121.223 -0.308 0.000 2.362 201 L HA -0.137 4.209 4.340 0.009 0.000 0.219 201 L C 1.623 178.413 176.870 -0.133 0.000 1.134 201 L CA 1.049 55.768 54.840 -0.203 0.000 0.807 201 L CB -0.886 41.081 42.059 -0.154 0.000 0.927 201 L HN -0.027 nan 8.230 nan 0.000 0.447 202 D N 0.419 120.767 120.400 -0.088 0.000 2.263 202 D HA -0.136 4.509 4.640 0.009 0.000 0.208 202 D C 2.213 178.471 176.300 -0.069 0.000 0.971 202 D CA 1.053 55.063 54.000 0.016 0.000 0.867 202 D CB -0.019 40.896 40.800 0.192 0.000 0.929 202 D HN 0.366 nan 8.370 nan 0.000 0.492 203 I N 0.627 120.969 120.570 -0.380 0.000 2.335 203 I HA -0.253 3.922 4.170 0.009 0.000 0.251 203 I C 2.180 178.202 176.117 -0.157 0.000 1.129 203 I CA 0.694 61.622 61.300 -0.619 0.000 1.402 203 I CB -0.214 37.393 38.000 -0.654 0.000 1.069 203 I HN 0.004 nan 8.210 nan 0.000 0.424 204 L N 0.312 121.499 121.223 -0.060 0.000 2.265 204 L HA -0.190 4.156 4.340 0.009 0.000 0.215 204 L C 2.235 179.147 176.870 0.069 0.000 1.117 204 L CA 1.161 56.051 54.840 0.083 0.000 0.782 204 L CB -0.677 41.391 42.059 0.015 0.000 0.914 204 L HN 0.288 nan 8.230 nan 0.000 0.441 205 E N 0.431 120.631 120.200 -0.000 0.000 2.265 205 E HA -0.183 4.173 4.350 0.009 0.000 0.196 205 E C 2.161 178.702 176.600 -0.098 0.000 0.996 205 E CA 0.789 57.182 56.400 -0.011 0.000 0.832 205 E CB -0.132 29.582 29.700 0.023 0.000 0.756 205 E HN 0.522 nan 8.360 nan 0.000 0.491 206 L N -0.052 121.021 121.223 -0.250 0.000 2.362 206 L HA -0.044 4.302 4.340 0.009 0.000 0.219 206 L C 0.335 176.743 176.870 -0.770 0.000 1.134 206 L CA 0.480 54.968 54.840 -0.587 0.000 0.807 206 L CB -0.126 41.359 42.059 -0.955 0.000 0.927 206 L HN 0.010 nan 8.230 nan 0.000 0.447 207 F N 0.000 119.945 119.950 -0.008 0.000 2.286 207 F HA 0.000 4.532 4.527 0.009 0.000 0.279 207 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 207 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574