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 2qkc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAYVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKLNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.452 176.600 -0.247 0.000 0.988 1 K CA 0.000 56.182 56.287 -0.174 0.000 0.838 1 K CB 0.000 32.347 32.500 -0.254 0.000 1.064 2 H N 0.978 120.035 119.070 -0.022 0.000 2.482 2 H HA 0.428 4.984 4.556 -0.000 0.000 0.344 2 H C -0.320 174.961 175.328 -0.078 0.000 1.151 2 H CA 0.511 56.536 56.048 -0.039 0.000 1.300 2 H CB 1.863 31.548 29.762 -0.128 0.000 1.494 2 H HN 0.323 nan 8.280 nan 0.000 0.542 3 S N 1.570 117.315 115.700 0.075 0.000 2.595 3 S HA 0.304 4.774 4.470 -0.000 0.000 0.281 3 S C -0.811 173.812 174.600 0.038 0.000 1.117 3 S CA -1.068 57.144 58.200 0.020 0.000 0.873 3 S CB 1.978 65.197 63.200 0.031 0.000 1.108 3 S HN 0.361 nan 8.310 nan 0.000 0.477 4 L N 3.570 124.766 121.223 -0.045 0.000 2.433 4 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 4 L C -2.044 174.837 176.870 0.017 0.000 1.128 4 L CA -1.198 53.574 54.840 -0.114 0.000 0.875 4 L CB -0.098 41.824 42.059 -0.229 0.000 1.171 4 L HN 0.587 nan 8.230 nan 0.000 0.463 5 P HA 0.130 nan 4.420 nan 0.000 0.275 5 P C -0.988 176.410 177.300 0.163 0.000 1.228 5 P CA -0.414 62.789 63.100 0.172 0.000 0.786 5 P CB 0.779 32.640 31.700 0.268 0.000 0.927 6 D N 1.221 121.654 120.400 0.055 0.000 2.362 6 D HA 0.157 4.797 4.640 -0.000 0.000 0.242 6 D C 0.250 176.417 176.300 -0.223 0.000 1.132 6 D CA -0.018 53.952 54.000 -0.050 0.000 0.907 6 D CB 0.683 41.433 40.800 -0.083 0.000 1.195 6 D HN 0.167 nan 8.370 nan 0.000 0.429 7 L N 3.474 124.376 121.223 -0.535 0.000 2.380 7 L HA 0.172 4.512 4.340 -0.000 0.000 0.273 7 L C -1.210 175.274 176.870 -0.643 0.000 1.138 7 L CA -1.150 53.210 54.840 -0.801 0.000 0.832 7 L CB 0.608 41.985 42.059 -1.137 0.000 1.124 7 L HN 0.267 nan 8.230 nan 0.000 0.454 8 P HA 0.011 nan 4.420 nan 0.000 0.249 8 P C -1.358 175.771 177.300 -0.284 0.000 1.241 8 P CA 0.546 63.426 63.100 -0.366 0.000 0.781 8 P CB -0.091 31.516 31.700 -0.156 0.000 1.088 9 Y N -3.211 117.001 120.300 -0.147 0.000 2.689 9 Y HA 0.573 5.122 4.550 -0.001 0.000 0.333 9 Y C -0.636 175.136 175.900 -0.214 0.000 1.208 9 Y CA -2.349 55.672 58.100 -0.133 0.000 1.055 9 Y CB -0.289 38.126 38.460 -0.076 0.000 1.304 9 Y HN -0.334 nan 8.280 nan 0.000 0.455 10 D N -0.077 120.359 120.400 0.060 0.000 2.382 10 D HA 0.071 4.711 4.640 -0.000 0.000 0.240 10 D C 0.414 176.745 176.300 0.053 0.000 1.146 10 D CA 0.144 54.109 54.000 -0.057 0.000 0.897 10 D CB 0.532 41.333 40.800 0.000 0.000 1.197 10 D HN 0.511 nan 8.370 nan 0.000 0.432 11 Y N 1.259 121.580 120.300 0.036 0.000 2.256 11 Y HA 0.014 4.563 4.550 -0.001 0.000 0.288 11 Y C 2.384 178.327 175.900 0.071 0.000 1.155 11 Y CA 1.537 59.664 58.100 0.045 0.000 1.203 11 Y CB -0.450 38.020 38.460 0.016 0.000 0.980 11 Y HN 0.560 nan 8.280 nan 0.000 0.530 12 G N -1.491 107.431 108.800 0.203 0.000 3.141 12 G HA2 0.211 4.171 3.960 -0.000 0.000 0.218 12 G HA3 0.211 4.171 3.960 -0.000 0.000 0.218 12 G C 1.674 176.622 174.900 0.080 0.000 1.170 12 G CA 0.429 45.603 45.100 0.125 0.000 0.769 12 G HN 0.393 nan 8.290 nan 0.000 0.546 13 A N 0.430 123.299 122.820 0.082 0.000 2.125 13 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 13 A C 1.955 179.515 177.584 -0.040 0.000 1.156 13 A CA 0.621 52.666 52.037 0.014 0.000 0.671 13 A CB -0.151 18.854 19.000 0.008 0.000 0.794 13 A HN 0.387 nan 8.150 nan 0.000 0.459 14 L N -0.089 121.124 121.223 -0.016 0.000 2.628 14 L HA 0.124 4.464 4.340 -0.000 0.000 0.229 14 L C 0.049 176.960 176.870 0.068 0.000 1.137 14 L CA -0.357 54.490 54.840 0.012 0.000 0.909 14 L CB -0.190 41.874 42.059 0.008 0.000 1.137 14 L HN 0.295 nan 8.230 nan 0.000 0.470 15 E N 2.284 122.497 120.200 0.023 0.000 2.398 15 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 15 E C -1.443 175.063 176.600 -0.156 0.000 1.046 15 E CA -0.949 55.430 56.400 -0.035 0.000 0.908 15 E CB 0.822 30.512 29.700 -0.018 0.000 0.963 15 E HN 0.048 nan 8.360 nan 0.000 0.431 16 P HA 0.022 nan 4.420 nan 0.000 0.261 16 P C 0.602 177.803 177.300 -0.165 0.000 1.268 16 P CA 0.441 63.409 63.100 -0.219 0.000 0.833 16 P CB 0.302 31.884 31.700 -0.197 0.000 1.231 17 H N 0.845 119.984 119.070 0.115 0.000 2.353 17 H HA 0.082 4.639 4.556 0.000 0.000 0.300 17 H C 1.012 176.503 175.328 0.272 0.000 1.090 17 H CA 0.982 57.138 56.048 0.180 0.000 1.327 17 H CB 0.061 29.888 29.762 0.107 0.000 1.383 17 H HN 0.236 nan 8.280 nan 0.000 0.508 18 I N 2.567 123.312 120.570 0.292 0.000 2.500 18 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 18 I C -0.440 175.782 176.117 0.175 0.000 1.063 18 I CA -0.995 60.483 61.300 0.297 0.000 1.062 18 I CB 1.762 39.960 38.000 0.331 0.000 1.223 18 I HN 0.108 nan 8.210 nan 0.000 0.435 19 N N 4.960 123.729 118.700 0.115 0.000 2.399 19 N HA 0.212 4.952 4.740 -0.000 0.000 0.250 19 N C 1.025 176.591 175.510 0.092 0.000 1.272 19 N CA -0.023 53.066 53.050 0.067 0.000 0.928 19 N CB 0.885 39.378 38.487 0.010 0.000 1.158 19 N HN 0.640 nan 8.380 nan 0.000 0.463 20 A N 0.085 122.950 122.820 0.075 0.000 1.940 20 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 20 A C 2.091 179.693 177.584 0.029 0.000 1.176 20 A CA 1.740 53.830 52.037 0.088 0.000 0.631 20 A CB -1.043 18.010 19.000 0.088 0.000 0.814 20 A HN 0.883 nan 8.150 nan 0.000 0.446 21 Q N -0.420 119.389 119.800 0.015 0.000 2.084 21 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 21 Q C 1.982 177.984 176.000 0.004 0.000 0.978 21 Q CA 1.702 57.497 55.803 -0.013 0.000 0.844 21 Q CB -0.233 28.502 28.738 -0.004 0.000 0.898 21 Q HN 0.735 nan 8.270 nan 0.000 0.426 22 I N 0.197 120.802 120.570 0.059 0.000 2.179 22 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 22 I C 2.369 178.601 176.117 0.192 0.000 1.088 22 I CA 0.854 62.225 61.300 0.118 0.000 1.357 22 I CB -0.268 37.823 38.000 0.152 0.000 1.051 22 I HN 0.356 nan 8.210 nan 0.000 0.409 23 M N -0.023 119.689 119.600 0.187 0.000 2.108 23 M HA -0.264 4.215 4.480 -0.000 0.000 0.261 23 M C 2.340 178.601 176.300 -0.065 0.000 1.066 23 M CA 1.810 57.240 55.300 0.216 0.000 1.107 23 M CB -1.270 31.492 32.600 0.270 0.000 1.356 23 M HN 0.338 nan 8.290 nan 0.000 0.406 24 Q N 0.476 120.024 119.800 -0.421 0.000 2.050 24 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 24 Q C 2.099 177.908 176.000 -0.318 0.000 0.980 24 Q CA 1.377 56.627 55.803 -0.921 0.000 0.840 24 Q CB -0.050 28.230 28.738 -0.762 0.000 0.898 24 Q HN 0.488 nan 8.270 nan 0.000 0.424 25 L N -0.611 120.557 121.223 -0.091 0.000 2.027 25 L HA -0.194 4.145 4.340 -0.000 0.000 0.206 25 L C 2.582 179.592 176.870 0.233 0.000 1.074 25 L CA 1.629 56.487 54.840 0.029 0.000 0.745 25 L CB -0.665 41.436 42.059 0.070 0.000 0.898 25 L HN 0.461 nan 8.230 nan 0.000 0.433 26 H N -1.563 117.649 119.070 0.236 0.000 2.352 26 H HA -0.254 4.302 4.556 -0.000 0.000 0.299 26 H C 2.364 177.976 175.328 0.472 0.000 1.097 26 H CA 1.807 58.094 56.048 0.400 0.000 1.311 26 H CB 0.328 30.422 29.762 0.552 0.000 1.377 26 H HN 0.344 nan 8.280 nan 0.000 0.504 27 H N -0.279 118.949 119.070 0.263 0.000 2.287 27 H HA -0.047 4.509 4.556 -0.000 0.000 0.309 27 H C 2.535 177.927 175.328 0.107 0.000 1.059 27 H CA 2.008 58.127 56.048 0.118 0.000 1.357 27 H CB -0.288 29.372 29.762 -0.170 0.000 1.409 27 H HN 0.263 nan 8.280 nan 0.000 0.515 28 S N -0.302 115.386 115.700 -0.021 0.000 2.481 28 S HA -0.011 4.458 4.470 -0.000 0.000 0.231 28 S C 1.586 176.108 174.600 -0.130 0.000 0.996 28 S CA 0.566 58.696 58.200 -0.116 0.000 0.942 28 S CB 0.116 63.309 63.200 -0.012 0.000 0.768 28 S HN 0.270 nan 8.310 nan 0.000 0.520 29 K N 0.516 120.845 120.400 -0.118 0.000 2.267 29 K HA 0.247 4.567 4.320 -0.000 0.000 0.213 29 K C 2.100 178.517 176.600 -0.305 0.000 1.060 29 K CA 0.692 56.842 56.287 -0.230 0.000 0.935 29 K CB -0.937 31.374 32.500 -0.314 0.000 1.096 29 K HN 0.406 nan 8.250 nan 0.000 0.468 30 H N 0.558 119.518 119.070 -0.183 0.000 2.270 30 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 30 H C 2.212 177.331 175.328 -0.349 0.000 1.077 30 H CA 1.781 57.613 56.048 -0.360 0.000 1.294 30 H CB -0.299 29.241 29.762 -0.369 0.000 1.371 30 H HN 0.429 nan 8.280 nan 0.000 0.491 31 H N 0.352 119.378 119.070 -0.072 0.000 2.357 31 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 31 H C 2.286 177.619 175.328 0.007 0.000 1.082 31 H CA 0.790 56.862 56.048 0.039 0.000 1.342 31 H CB 0.258 30.188 29.762 0.279 0.000 1.389 31 H HN 0.337 nan 8.280 nan 0.000 0.511 32 A N 1.046 123.849 122.820 -0.028 0.000 1.908 32 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 32 A C 2.561 180.095 177.584 -0.083 0.000 1.181 32 A CA 1.600 53.565 52.037 -0.121 0.000 0.627 32 A CB -1.110 17.791 19.000 -0.164 0.000 0.818 32 A HN 0.604 nan 8.150 nan 0.000 0.445 33 A N -1.432 121.299 122.820 -0.148 0.000 1.902 33 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 33 A C 2.105 179.649 177.584 -0.066 0.000 1.181 33 A CA 1.452 53.388 52.037 -0.169 0.000 0.623 33 A CB -0.842 17.975 19.000 -0.305 0.000 0.818 33 A HN 0.664 nan 8.150 nan 0.000 0.443 34 Y N -0.433 119.886 120.300 0.031 0.000 2.181 34 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 34 Y C 2.584 178.500 175.900 0.027 0.000 1.146 34 Y CA 0.942 59.077 58.100 0.057 0.000 1.164 34 Y CB -0.207 38.318 38.460 0.108 0.000 0.982 34 Y HN 0.138 nan 8.280 nan 0.000 0.515 35 V N 0.426 120.438 119.914 0.163 0.000 2.295 35 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 35 V C 1.840 177.916 176.094 -0.028 0.000 1.049 35 V CA 1.949 64.214 62.300 -0.059 0.000 1.024 35 V CB -0.598 31.133 31.823 -0.152 0.000 0.648 35 V HN 0.472 nan 8.190 nan 0.000 0.447 36 N N 0.875 119.569 118.700 -0.010 0.000 2.084 36 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 36 N C 1.667 177.190 175.510 0.022 0.000 1.030 36 N CA 1.469 54.516 53.050 -0.005 0.000 0.849 36 N CB -0.611 37.863 38.487 -0.023 0.000 1.012 36 N HN 0.462 nan 8.380 nan 0.000 0.423 37 N N 0.955 119.681 118.700 0.044 0.000 2.309 37 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 37 N C 1.761 177.314 175.510 0.071 0.000 1.018 37 N CA 0.237 53.326 53.050 0.065 0.000 0.876 37 N CB -0.318 38.227 38.487 0.098 0.000 0.972 37 N HN 0.198 nan 8.380 nan 0.000 0.434 38 L N 1.633 122.893 121.223 0.061 0.000 2.027 38 L HA -0.010 4.330 4.340 -0.000 0.000 0.206 38 L C 1.537 178.446 176.870 0.065 0.000 1.074 38 L CA 1.682 56.541 54.840 0.032 0.000 0.745 38 L CB -0.824 41.202 42.059 -0.057 0.000 0.898 38 L HN 0.041 nan 8.230 nan 0.000 0.433 39 N N -0.456 118.292 118.700 0.079 0.000 2.166 39 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 39 N C 1.893 177.450 175.510 0.078 0.000 1.019 39 N CA 1.655 54.770 53.050 0.107 0.000 0.856 39 N CB -0.399 38.133 38.487 0.074 0.000 0.993 39 N HN 0.305 nan 8.380 nan 0.000 0.426 40 V N 1.180 121.130 119.914 0.061 0.000 2.358 40 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 40 V C 2.197 178.334 176.094 0.073 0.000 1.047 40 V CA 1.723 64.056 62.300 0.056 0.000 1.035 40 V CB -0.858 30.992 31.823 0.045 0.000 0.658 40 V HN 0.338 nan 8.190 nan 0.000 0.452 41 T N -0.631 113.973 114.554 0.083 0.000 2.777 41 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 41 T C 1.810 176.594 174.700 0.140 0.000 1.040 41 T CA 1.432 63.596 62.100 0.106 0.000 1.141 41 T CB -0.215 68.713 68.868 0.100 0.000 0.868 41 T HN 0.549 nan 8.240 nan 0.000 0.444 42 E N 0.668 120.941 120.200 0.122 0.000 2.153 42 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 42 E C 2.344 179.032 176.600 0.147 0.000 0.988 42 E CA 0.641 57.122 56.400 0.135 0.000 0.811 42 E CB -0.049 29.731 29.700 0.134 0.000 0.746 42 E HN 0.490 nan 8.360 nan 0.000 0.466 43 E N 1.164 121.431 120.200 0.112 0.000 2.077 43 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 43 E C 1.802 178.455 176.600 0.088 0.000 0.989 43 E CA 1.001 57.455 56.400 0.089 0.000 0.800 43 E CB 0.157 29.894 29.700 0.063 0.000 0.746 43 E HN 0.145 nan 8.360 nan 0.000 0.452 44 K N -0.506 119.950 120.400 0.092 0.000 2.097 44 K HA -0.163 4.157 4.320 -0.000 0.000 0.205 44 K C 2.147 178.788 176.600 0.068 0.000 1.050 44 K CA 1.076 57.402 56.287 0.065 0.000 0.938 44 K CB -0.269 32.266 32.500 0.058 0.000 0.718 44 K HN 0.144 nan 8.250 nan 0.000 0.442 45 Y N 2.056 122.372 120.300 0.027 0.000 2.200 45 Y HA -0.267 4.283 4.550 -0.000 0.000 0.290 45 Y C 2.578 178.492 175.900 0.023 0.000 1.137 45 Y CA 1.663 59.778 58.100 0.026 0.000 1.163 45 Y CB -0.161 38.317 38.460 0.030 0.000 0.988 45 Y HN 0.063 nan 8.280 nan 0.000 0.518 46 Q N 0.441 120.386 119.800 0.242 0.000 2.135 46 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 46 Q C 2.133 178.178 176.000 0.075 0.000 0.981 46 Q CA 2.072 57.970 55.803 0.158 0.000 0.856 46 Q CB -0.271 28.531 28.738 0.106 0.000 0.902 46 Q HN 0.473 nan 8.270 nan 0.000 0.425 47 E N -0.902 119.323 120.200 0.042 0.000 2.072 47 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 47 E C 1.765 178.344 176.600 -0.034 0.000 0.982 47 E CA 0.967 57.371 56.400 0.005 0.000 0.803 47 E CB -0.101 29.601 29.700 0.004 0.000 0.755 47 E HN 0.486 nan 8.360 nan 0.000 0.453 48 A N 1.012 123.778 122.820 -0.089 0.000 1.898 48 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 48 A C 2.131 179.634 177.584 -0.135 0.000 1.181 48 A CA 0.852 52.797 52.037 -0.153 0.000 0.620 48 A CB -0.471 18.351 19.000 -0.297 0.000 0.819 48 A HN 0.237 nan 8.150 nan 0.000 0.442 49 L N -0.270 120.884 121.223 -0.114 0.000 2.093 49 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 49 L C 2.687 179.559 176.870 0.004 0.000 1.085 49 L CA 1.931 56.757 54.840 -0.023 0.000 0.755 49 L CB -0.689 41.435 42.059 0.108 0.000 0.904 49 L HN 0.344 nan 8.230 nan 0.000 0.435 50 A N 0.181 123.006 122.820 0.008 0.000 1.933 50 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 50 A C 1.996 179.580 177.584 -0.001 0.000 1.175 50 A CA 1.923 53.966 52.037 0.010 0.000 0.628 50 A CB -0.588 18.419 19.000 0.012 0.000 0.814 50 A HN 0.629 nan 8.150 nan 0.000 0.444 51 K N -1.273 119.119 120.400 -0.013 0.000 2.446 51 K HA 0.384 4.704 4.320 -0.000 0.000 0.203 51 K C 0.747 177.335 176.600 -0.019 0.000 1.027 51 K CA 0.410 56.688 56.287 -0.014 0.000 1.166 51 K CB -0.457 32.033 32.500 -0.017 0.000 0.869 51 K HN 0.700 nan 8.250 nan 0.000 0.504 52 G N 2.145 110.933 108.800 -0.020 0.000 2.283 52 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 52 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 52 G C -0.577 174.304 174.900 -0.033 0.000 1.029 52 G CA 0.536 45.624 45.100 -0.020 0.000 0.840 52 G HN 0.610 nan 8.290 nan 0.000 0.505 53 D N 0.192 120.559 120.400 -0.054 0.000 2.435 53 D HA 0.371 5.011 4.640 -0.000 0.000 0.230 53 D C 1.648 177.899 176.300 -0.082 0.000 1.215 53 D CA -0.111 53.852 54.000 -0.062 0.000 0.947 53 D CB 0.816 41.574 40.800 -0.071 0.000 1.048 53 D HN 0.038 nan 8.370 nan 0.000 0.512 54 V N 3.286 123.169 119.914 -0.052 0.000 2.427 54 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 54 V C 2.488 178.553 176.094 -0.048 0.000 1.051 54 V CA 1.604 63.877 62.300 -0.045 0.000 1.048 54 V CB -0.583 31.230 31.823 -0.017 0.000 0.666 54 V HN 0.526 nan 8.190 nan 0.000 0.456 55 T N 0.553 115.083 114.554 -0.039 0.000 2.684 55 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 55 T C 2.070 176.742 174.700 -0.047 0.000 1.036 55 T CA 1.846 63.928 62.100 -0.031 0.000 1.148 55 T CB -0.415 68.439 68.868 -0.023 0.000 0.863 55 T HN 0.580 nan 8.240 nan 0.000 0.436 56 A N 1.092 123.868 122.820 -0.074 0.000 1.933 56 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 56 A C 2.261 179.751 177.584 -0.156 0.000 1.175 56 A CA 1.551 53.530 52.037 -0.097 0.000 0.628 56 A CB -0.629 18.305 19.000 -0.110 0.000 0.814 56 A HN 0.563 nan 8.150 nan 0.000 0.444 57 Q N -0.550 119.108 119.800 -0.238 0.000 2.096 57 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 57 Q C 2.009 177.979 176.000 -0.050 0.000 0.982 57 Q CA 1.640 57.222 55.803 -0.369 0.000 0.850 57 Q CB -0.315 28.226 28.738 -0.329 0.000 0.901 57 Q HN 0.745 nan 8.270 nan 0.000 0.422 58 I N 0.304 120.867 120.570 -0.012 0.000 2.315 58 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 58 I C 2.295 178.437 176.117 0.042 0.000 1.117 58 I CA 0.723 62.046 61.300 0.039 0.000 1.404 58 I CB -0.304 37.710 38.000 0.024 0.000 1.071 58 I HN 0.146 nan 8.210 nan 0.000 0.419 59 A N 0.625 123.455 122.820 0.017 0.000 2.015 59 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 59 A C 2.179 179.792 177.584 0.049 0.000 1.163 59 A CA 1.175 53.227 52.037 0.026 0.000 0.646 59 A CB -0.577 18.428 19.000 0.008 0.000 0.806 59 A HN 0.419 nan 8.150 nan 0.000 0.448 60 L N -0.821 120.441 121.223 0.065 0.000 2.558 60 L HA -0.078 4.262 4.340 -0.000 0.000 0.225 60 L C 2.484 179.446 176.870 0.154 0.000 1.128 60 L CA 0.242 55.152 54.840 0.117 0.000 0.868 60 L CB -0.322 41.831 42.059 0.157 0.000 1.006 60 L HN 0.470 nan 8.230 nan 0.000 0.454 61 Q N 0.399 120.286 119.800 0.144 0.000 2.061 61 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 61 Q C -0.408 175.643 176.000 0.084 0.000 0.984 61 Q CA 1.658 57.533 55.803 0.121 0.000 0.846 61 Q CB -1.068 27.730 28.738 0.100 0.000 0.902 61 Q HN 0.440 nan 8.270 nan 0.000 0.421 62 P HA -0.145 nan 4.420 nan 0.000 0.216 62 P C 0.856 178.207 177.300 0.084 0.000 1.153 62 P CA 1.816 64.960 63.100 0.075 0.000 0.848 62 P CB -0.077 31.667 31.700 0.072 0.000 0.787 63 A N -0.925 121.949 122.820 0.090 0.000 1.930 63 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 63 A C 2.139 179.774 177.584 0.084 0.000 1.175 63 A CA 1.217 53.312 52.037 0.097 0.000 0.627 63 A CB -1.568 17.490 19.000 0.096 0.000 0.815 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 L N -0.416 120.852 121.223 0.075 0.000 2.109 64 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 64 L C 2.298 179.171 176.870 0.005 0.000 1.086 64 L CA 2.324 57.187 54.840 0.037 0.000 0.760 64 L CB -0.295 41.775 42.059 0.017 0.000 0.910 64 L HN 0.410 nan 8.230 nan 0.000 0.437 65 K N -0.774 119.635 120.400 0.016 0.000 2.025 65 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 65 K C 2.129 178.725 176.600 -0.007 0.000 1.049 65 K CA 1.682 57.967 56.287 -0.004 0.000 0.933 65 K CB -0.256 32.253 32.500 0.014 0.000 0.714 65 K HN 0.288 nan 8.250 nan 0.000 0.438 66 L N 1.725 122.970 121.223 0.037 0.000 1.994 66 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 66 L C 1.645 178.476 176.870 -0.065 0.000 1.071 66 L CA 1.828 56.696 54.840 0.047 0.000 0.745 66 L CB -0.533 41.615 42.059 0.148 0.000 0.892 66 L HN 0.257 nan 8.230 nan 0.000 0.431 67 N N -0.328 118.383 118.700 0.019 0.000 2.250 67 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 67 N C 1.734 177.226 175.510 -0.031 0.000 1.017 67 N CA 1.254 54.331 53.050 0.044 0.000 0.866 67 N CB -0.515 38.059 38.487 0.146 0.000 0.985 67 N HN 0.535 nan 8.380 nan 0.000 0.429 68 G N 0.624 109.397 108.800 -0.045 0.000 2.402 68 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.216 68 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.216 68 G C 1.579 176.420 174.900 -0.097 0.000 1.162 68 G CA 1.032 46.090 45.100 -0.070 0.000 0.777 68 G HN 0.394 nan 8.290 nan 0.000 0.539 69 G N 0.784 109.502 108.800 -0.137 0.000 2.408 69 G HA2 0.078 4.038 3.960 -0.000 0.000 0.217 69 G HA3 0.078 4.038 3.960 -0.000 0.000 0.217 69 G C 1.779 176.513 174.900 -0.278 0.000 1.150 69 G CA 1.329 46.311 45.100 -0.196 0.000 0.776 69 G HN 0.573 nan 8.290 nan 0.000 0.542 70 G N 0.063 108.628 108.800 -0.391 0.000 2.440 70 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 70 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 70 G C 1.617 176.429 174.900 -0.146 0.000 1.154 70 G CA 1.482 46.206 45.100 -0.627 0.000 0.767 70 G HN 0.551 nan 8.290 nan 0.000 0.552 71 H N 0.778 119.771 119.070 -0.128 0.000 2.326 71 H HA 0.091 4.646 4.556 -0.000 0.000 0.301 71 H C 2.517 177.827 175.328 -0.030 0.000 1.081 71 H CA 1.459 57.544 56.048 0.061 0.000 1.334 71 H CB -0.338 29.479 29.762 0.091 0.000 1.385 71 H HN 0.322 nan 8.280 nan 0.000 0.504 72 I N 0.296 120.731 120.570 -0.225 0.000 2.127 72 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 72 I C 2.043 177.960 176.117 -0.333 0.000 1.075 72 I CA 1.422 62.537 61.300 -0.309 0.000 1.334 72 I CB -0.347 37.497 38.000 -0.259 0.000 1.040 72 I HN 0.340 nan 8.210 nan 0.000 0.405 73 N N 0.365 118.797 118.700 -0.447 0.000 2.069 73 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 73 N C 1.825 176.914 175.510 -0.702 0.000 1.031 73 N CA 1.688 54.293 53.050 -0.741 0.000 0.852 73 N CB -0.780 36.861 38.487 -1.411 0.000 1.018 73 N HN 0.483 nan 8.380 nan 0.000 0.423 74 H N 0.006 118.759 119.070 -0.529 0.000 2.423 74 H HA 0.157 4.713 4.556 0.000 0.000 0.297 74 H C 2.123 176.977 175.328 -0.789 0.000 1.075 74 H CA 1.202 56.828 56.048 -0.705 0.000 1.342 74 H CB 0.002 29.232 29.762 -0.886 0.000 1.395 74 H HN 0.112 nan 8.280 nan 0.000 0.530 75 S N -0.014 115.533 115.700 -0.256 0.000 2.368 75 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 75 S C 2.149 176.758 174.600 0.016 0.000 1.030 75 S CA 1.119 59.352 58.200 0.054 0.000 0.999 75 S CB -0.135 63.061 63.200 -0.007 0.000 0.844 75 S HN 0.307 nan 8.310 nan 0.000 0.459 76 I N 0.256 120.802 120.570 -0.040 0.000 2.252 76 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 76 I C 2.117 178.299 176.117 0.109 0.000 1.102 76 I CA 0.995 62.336 61.300 0.069 0.000 1.385 76 I CB -0.338 37.750 38.000 0.146 0.000 1.064 76 I HN 0.196 nan 8.210 nan 0.000 0.414 77 F N 1.250 121.086 119.950 -0.190 0.000 2.091 77 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 77 F C 2.122 177.916 175.800 -0.009 0.000 1.103 77 F CA 1.506 59.394 58.000 -0.187 0.000 1.228 77 F CB -0.777 38.012 39.000 -0.352 0.000 0.984 77 F HN 0.067 nan 8.300 nan 0.000 0.477 78 W N 0.054 121.456 121.300 0.171 0.000 2.338 78 W HA -0.246 4.415 4.660 0.001 0.000 0.304 78 W C 2.660 179.226 176.519 0.078 0.000 1.212 78 W CA 1.273 58.667 57.345 0.082 0.000 1.264 78 W CB -1.236 28.290 29.460 0.109 0.000 1.142 78 W HN 0.106 nan 8.180 nan 0.000 0.512 79 T N -2.763 111.955 114.554 0.274 0.000 3.035 79 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 79 T C 1.117 175.882 174.700 0.108 0.000 1.109 79 T CA 1.236 63.447 62.100 0.186 0.000 1.119 79 T CB -0.702 68.255 68.868 0.147 0.000 0.900 79 T HN 0.265 nan 8.240 nan 0.000 0.503 80 N N 0.322 119.049 118.700 0.045 0.000 2.494 80 N HA 0.229 4.969 4.740 -0.000 0.000 0.182 80 N C -0.199 175.220 175.510 -0.150 0.000 1.076 80 N CA 0.061 53.079 53.050 -0.054 0.000 0.908 80 N CB -0.008 38.451 38.487 -0.047 0.000 0.967 80 N HN 0.422 nan 8.380 nan 0.000 0.449 81 L N -0.484 120.679 121.223 -0.099 0.000 2.330 81 L HA 0.548 4.888 4.340 -0.000 0.000 0.271 81 L C -0.247 176.557 176.870 -0.110 0.000 1.013 81 L CA -0.694 54.051 54.840 -0.158 0.000 0.816 81 L CB 2.010 43.944 42.059 -0.209 0.000 1.287 81 L HN -0.215 nan 8.230 nan 0.000 0.435 82 S N 0.802 116.364 115.700 -0.229 0.000 2.548 82 S HA 0.423 4.893 4.470 -0.000 0.000 0.278 82 S C -2.363 172.094 174.600 -0.239 0.000 1.150 82 S CA -0.878 57.177 58.200 -0.242 0.000 0.907 82 S CB 1.990 65.154 63.200 -0.060 0.000 1.108 82 S HN 0.430 nan 8.310 nan 0.000 0.459 83 P HA -0.001 nan 4.420 nan 0.000 0.225 83 P C 0.323 177.597 177.300 -0.042 0.000 1.148 83 P CA 0.849 63.868 63.100 -0.136 0.000 0.779 83 P CB 0.001 31.631 31.700 -0.116 0.000 0.780 84 N N -0.406 118.275 118.700 -0.032 0.000 2.214 84 N HA 0.094 4.834 4.740 -0.000 0.000 0.214 84 N C 1.186 176.709 175.510 0.023 0.000 1.132 84 N CA 0.122 53.178 53.050 0.009 0.000 0.856 84 N CB 0.600 39.101 38.487 0.023 0.000 1.020 84 N HN 0.134 nan 8.380 nan 0.000 0.509 85 G N -0.475 108.323 108.800 -0.004 0.000 2.504 85 G HA2 0.529 4.489 3.960 -0.000 0.000 0.257 85 G HA3 0.529 4.489 3.960 -0.000 0.000 0.257 85 G C 0.403 175.343 174.900 0.067 0.000 1.451 85 G CA 0.325 45.434 45.100 0.016 0.000 1.059 85 G HN 0.315 nan 8.290 nan 0.000 0.550 86 G N -3.035 105.837 108.800 0.121 0.000 2.631 86 G HA2 0.507 4.467 3.960 -0.000 0.000 0.504 86 G HA3 0.507 4.467 3.960 -0.000 0.000 0.504 86 G C 0.814 175.905 174.900 0.318 0.000 1.306 86 G CA 0.398 45.617 45.100 0.198 0.000 0.897 86 G HN 2.752 nan 8.290 nan 0.000 0.520 87 G N -0.815 108.133 108.800 0.247 0.000 2.539 87 G HA2 0.176 4.136 3.960 -0.000 0.000 0.256 87 G HA3 0.176 4.136 3.960 -0.000 0.000 0.256 87 G C -0.094 174.826 174.900 0.034 0.000 1.233 87 G CA 1.105 46.283 45.100 0.130 0.000 0.936 87 G HN 1.629 nan 8.290 nan 0.000 0.571 88 E N 1.145 121.155 120.200 -0.317 0.000 2.299 88 E HA 0.583 4.933 4.350 -0.000 0.000 0.265 88 E C -2.343 173.690 176.600 -0.945 0.000 0.911 88 E CA -1.616 54.200 56.400 -0.974 0.000 0.789 88 E CB 2.685 31.765 29.700 -1.033 0.000 1.246 88 E HN 0.500 nan 8.360 nan 0.000 0.427 89 P HA 0.169 nan 4.420 nan 0.000 0.278 89 P C -1.159 175.847 177.300 -0.489 0.000 1.266 89 P CA -0.474 62.151 63.100 -0.791 0.000 0.807 89 P CB 0.961 32.109 31.700 -0.920 0.000 1.094 90 K N -0.780 119.460 120.400 -0.267 0.000 2.372 90 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 90 K C 0.462 176.986 176.600 -0.127 0.000 1.055 90 K CA -0.337 55.837 56.287 -0.189 0.000 0.879 90 K CB 0.603 33.027 32.500 -0.126 0.000 1.384 90 K HN 0.780 nan 8.250 nan 0.000 0.465 91 G N 1.075 109.819 108.800 -0.093 0.000 2.562 91 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.250 91 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.250 91 G C 0.562 175.428 174.900 -0.057 0.000 1.269 91 G CA 0.514 45.582 45.100 -0.053 0.000 0.919 91 G HN 0.664 nan 8.290 nan 0.000 0.574 92 E N -0.372 119.823 120.200 -0.008 0.000 2.118 92 E HA -0.097 4.253 4.350 -0.000 0.000 0.195 92 E C 2.613 179.154 176.600 -0.099 0.000 0.992 92 E CA 1.342 57.754 56.400 0.020 0.000 0.804 92 E CB -0.073 29.716 29.700 0.149 0.000 0.741 92 E HN 0.412 nan 8.360 nan 0.000 0.458 93 L N 1.022 122.126 121.223 -0.198 0.000 2.017 93 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 93 L C 2.165 178.829 176.870 -0.342 0.000 1.073 93 L CA 1.385 55.943 54.840 -0.470 0.000 0.745 93 L CB -0.528 41.340 42.059 -0.319 0.000 0.894 93 L HN 0.159 nan 8.230 nan 0.000 0.432 94 L N -0.502 120.562 121.223 -0.264 0.000 2.079 94 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 94 L C 2.405 179.183 176.870 -0.154 0.000 1.081 94 L CA 1.734 56.424 54.840 -0.250 0.000 0.752 94 L CB -0.829 41.075 42.059 -0.258 0.000 0.896 94 L HN 0.338 nan 8.230 nan 0.000 0.433 95 E N -0.094 120.033 120.200 -0.121 0.000 2.072 95 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 95 E C 2.214 178.781 176.600 -0.055 0.000 0.985 95 E CA 1.252 57.612 56.400 -0.066 0.000 0.801 95 E CB -0.421 29.255 29.700 -0.040 0.000 0.750 95 E HN 0.618 nan 8.360 nan 0.000 0.452 96 A N 1.338 124.101 122.820 -0.095 0.000 1.940 96 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 96 A C 2.294 179.854 177.584 -0.041 0.000 1.176 96 A CA 1.156 53.152 52.037 -0.068 0.000 0.631 96 A CB -0.643 18.244 19.000 -0.187 0.000 0.814 96 A HN 0.169 nan 8.150 nan 0.000 0.446 97 I N -0.707 119.826 120.570 -0.062 0.000 2.252 97 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 97 I C 2.408 178.613 176.117 0.146 0.000 1.102 97 I CA 1.580 62.923 61.300 0.072 0.000 1.385 97 I CB -0.276 37.667 38.000 -0.095 0.000 1.064 97 I HN 0.310 nan 8.210 nan 0.000 0.414 98 K N 0.519 120.954 120.400 0.058 0.000 2.057 98 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 98 K C 2.209 178.837 176.600 0.046 0.000 1.050 98 K CA 1.167 57.494 56.287 0.067 0.000 0.935 98 K CB -0.288 32.227 32.500 0.024 0.000 0.715 98 K HN 0.216 nan 8.250 nan 0.000 0.439 99 R N 1.282 121.792 120.500 0.016 0.000 2.083 99 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 99 R C 1.056 177.337 176.300 -0.033 0.000 1.137 99 R CA 2.118 58.221 56.100 0.005 0.000 0.951 99 R CB -0.026 30.283 30.300 0.015 0.000 0.851 99 R HN 0.150 nan 8.270 nan 0.000 0.434 100 D N -1.322 119.009 120.400 -0.115 0.000 2.346 100 D HA -0.004 4.636 4.640 -0.000 0.000 0.206 100 D C 0.634 176.561 176.300 -0.622 0.000 1.001 100 D CA 0.748 54.523 54.000 -0.374 0.000 0.871 100 D CB 0.345 40.818 40.800 -0.545 0.000 0.943 100 D HN 0.260 nan 8.370 nan 0.000 0.518 101 F N -0.856 119.142 119.950 0.079 0.000 2.746 101 F HA 0.315 4.842 4.527 0.000 0.000 0.320 101 F C 1.872 177.708 175.800 0.060 0.000 1.097 101 F CA 0.159 58.213 58.000 0.090 0.000 1.195 101 F CB 1.081 40.177 39.000 0.160 0.000 1.056 101 F HN 0.012 nan 8.300 nan 0.000 0.562 102 G N 0.606 109.501 108.800 0.158 0.000 2.729 102 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 102 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 102 G C 0.345 175.307 174.900 0.103 0.000 1.252 102 G CA 0.238 45.400 45.100 0.104 0.000 0.751 102 G HN 0.827 nan 8.290 nan 0.000 0.527 103 S N -1.362 114.423 115.700 0.143 0.000 2.615 103 S HA 0.642 5.112 4.470 -0.000 0.000 0.269 103 S C 0.304 175.007 174.600 0.172 0.000 1.161 103 S CA 0.399 58.673 58.200 0.123 0.000 0.817 103 S CB 1.101 64.346 63.200 0.074 0.000 1.131 103 S HN 1.302 nan 8.310 nan 0.000 0.467 104 F N 1.601 121.550 119.950 -0.002 0.000 2.134 104 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 104 F C 1.750 177.551 175.800 0.001 0.000 1.097 104 F CA 1.991 59.986 58.000 -0.007 0.000 1.264 104 F CB -0.428 38.501 39.000 -0.117 0.000 1.001 104 F HN 0.695 nan 8.300 nan 0.000 0.479 105 D N 0.246 120.563 120.400 -0.138 0.000 2.178 105 D HA -0.145 4.495 4.640 -0.000 0.000 0.202 105 D C 2.116 178.252 176.300 -0.272 0.000 0.974 105 D CA 1.053 54.876 54.000 -0.295 0.000 0.841 105 D CB -0.187 40.530 40.800 -0.139 0.000 0.953 105 D HN 0.386 nan 8.370 nan 0.000 0.478 106 K N 0.011 120.341 120.400 -0.117 0.000 2.155 106 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 106 K C 2.010 178.530 176.600 -0.133 0.000 1.052 106 K CA 0.367 56.610 56.287 -0.074 0.000 0.948 106 K CB -0.143 32.383 32.500 0.045 0.000 0.728 106 K HN 0.105 nan 8.250 nan 0.000 0.448 107 F N 2.524 122.289 119.950 -0.307 0.000 2.113 107 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 107 F C 1.820 177.310 175.800 -0.516 0.000 1.103 107 F CA 1.460 59.136 58.000 -0.541 0.000 1.248 107 F CB -0.078 38.622 39.000 -0.500 0.000 0.999 107 F HN -0.205 nan 8.300 nan 0.000 0.475 108 K N 0.435 120.188 120.400 -1.079 0.000 2.032 108 K HA -0.280 4.040 4.320 -0.000 0.000 0.209 108 K C 2.149 178.364 176.600 -0.641 0.000 1.048 108 K CA 1.945 57.496 56.287 -1.226 0.000 0.927 108 K CB -0.559 31.081 32.500 -1.433 0.000 0.712 108 K HN 0.548 nan 8.250 nan 0.000 0.441 109 E N 1.555 121.472 120.200 -0.471 0.000 2.033 109 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 109 E C 1.789 178.257 176.600 -0.221 0.000 1.011 109 E CA 1.691 57.926 56.400 -0.275 0.000 0.815 109 E CB 0.097 29.681 29.700 -0.193 0.000 0.755 109 E HN 0.121 nan 8.360 nan 0.000 0.451 110 K N 0.183 120.441 120.400 -0.236 0.000 2.059 110 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 110 K C 2.344 178.830 176.600 -0.191 0.000 1.050 110 K CA 1.375 57.553 56.287 -0.181 0.000 0.927 110 K CB -0.675 31.755 32.500 -0.116 0.000 0.714 110 K HN 0.257 nan 8.250 nan 0.000 0.447 111 L N 1.740 122.760 121.223 -0.338 0.000 2.141 111 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 111 L C 2.102 178.898 176.870 -0.122 0.000 1.094 111 L CA 1.848 56.552 54.840 -0.228 0.000 0.763 111 L CB -0.814 41.036 42.059 -0.349 0.000 0.908 111 L HN 0.124 nan 8.230 nan 0.000 0.437 112 T N -0.250 114.252 114.554 -0.086 0.000 2.777 112 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 112 T C 1.909 176.563 174.700 -0.077 0.000 1.040 112 T CA 1.276 63.347 62.100 -0.048 0.000 1.141 112 T CB -0.415 68.457 68.868 0.007 0.000 0.868 112 T HN 0.504 nan 8.240 nan 0.000 0.444 113 A N 1.408 124.182 122.820 -0.076 0.000 1.902 113 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 113 A C 2.616 180.174 177.584 -0.043 0.000 1.181 113 A CA 1.829 53.832 52.037 -0.057 0.000 0.623 113 A CB -1.047 17.924 19.000 -0.049 0.000 0.818 113 A HN 0.501 nan 8.150 nan 0.000 0.443 114 A N -0.615 122.183 122.820 -0.038 0.000 1.898 114 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 114 A C 2.445 180.016 177.584 -0.022 0.000 1.181 114 A CA 2.032 54.063 52.037 -0.010 0.000 0.620 114 A CB -0.782 18.228 19.000 0.017 0.000 0.819 114 A HN 0.452 nan 8.150 nan 0.000 0.442 115 S N -0.432 115.233 115.700 -0.058 0.000 2.355 115 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 115 S C 1.840 176.393 174.600 -0.079 0.000 1.031 115 S CA 1.405 59.554 58.200 -0.084 0.000 0.993 115 S CB -0.401 62.708 63.200 -0.152 0.000 0.859 115 S HN 0.326 nan 8.310 nan 0.000 0.453 116 V N 1.576 121.440 119.914 -0.083 0.000 2.626 116 V HA -0.065 4.055 4.120 -0.000 0.000 0.252 116 V C 2.412 178.476 176.094 -0.050 0.000 1.067 116 V CA 1.702 63.955 62.300 -0.078 0.000 1.081 116 V CB -1.200 30.575 31.823 -0.081 0.000 0.686 116 V HN 0.593 nan 8.190 nan 0.000 0.468 117 G N -0.337 108.440 108.800 -0.037 0.000 2.744 117 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.211 117 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.211 117 G C 0.657 175.546 174.900 -0.018 0.000 1.143 117 G CA 0.024 45.111 45.100 -0.023 0.000 0.788 117 G HN 0.369 nan 8.290 nan 0.000 0.534 118 V N 1.653 121.554 119.914 -0.022 0.000 2.493 118 V HA 0.004 4.124 4.120 -0.000 0.000 0.292 118 V C 0.275 176.346 176.094 -0.039 0.000 1.016 118 V CA 0.287 62.574 62.300 -0.021 0.000 1.097 118 V CB 0.669 32.476 31.823 -0.027 0.000 0.947 118 V HN 0.415 nan 8.190 nan 0.000 0.479 119 Q N 4.225 124.003 119.800 -0.038 0.000 2.294 119 Q HA 0.512 4.852 4.340 -0.000 0.000 0.257 119 Q C 0.950 176.898 176.000 -0.087 0.000 0.955 119 Q CA 0.528 56.302 55.803 -0.049 0.000 0.936 119 Q CB 1.297 30.014 28.738 -0.035 0.000 1.188 119 Q HN 1.084 nan 8.270 nan 0.000 0.420 120 G N 2.607 111.341 108.800 -0.111 0.000 2.498 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.245 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.245 120 G C -0.469 174.257 174.900 -0.289 0.000 1.204 120 G CA -0.401 44.588 45.100 -0.185 0.000 0.933 120 G HN 0.561 nan 8.290 nan 0.000 0.574 121 S N 0.639 116.049 115.700 -0.483 0.000 2.585 121 S HA 0.786 5.256 4.470 -0.000 0.000 0.277 121 S C 0.683 174.982 174.600 -0.501 0.000 1.241 121 S CA 0.786 58.461 58.200 -0.875 0.000 1.041 121 S CB 1.209 63.264 63.200 -1.910 0.000 0.987 121 S HN 2.216 nan 8.310 nan 0.000 0.512 122 G N 0.654 109.268 108.800 -0.309 0.000 2.325 122 G HA2 0.463 4.423 3.960 -0.000 0.000 0.295 122 G HA3 0.463 4.423 3.960 -0.000 0.000 0.295 122 G C -2.637 172.341 174.900 0.130 0.000 1.274 122 G CA -0.878 44.309 45.100 0.146 0.000 0.857 122 G HN 0.544 nan 8.290 nan 0.000 0.499 123 W N -0.665 120.672 121.300 0.062 0.000 3.032 123 W HA 0.665 5.324 4.660 -0.000 0.000 0.335 123 W C 0.259 176.702 176.519 -0.128 0.000 1.154 123 W CA -0.294 56.983 57.345 -0.113 0.000 1.204 123 W CB 2.418 31.785 29.460 -0.155 0.000 1.416 123 W HN 0.918 nan 8.180 nan 0.000 0.521 124 G N 0.979 109.732 108.800 -0.078 0.000 2.379 124 G HA2 0.630 4.590 3.960 -0.000 0.000 0.327 124 G HA3 0.630 4.590 3.960 -0.000 0.000 0.327 124 G C -2.071 172.731 174.900 -0.162 0.000 1.145 124 G CA -0.472 44.602 45.100 -0.043 0.000 0.905 124 G HN 0.433 nan 8.290 nan 0.000 0.466 125 W N 1.051 122.426 121.300 0.126 0.000 2.936 125 W HA 0.540 5.200 4.660 0.000 0.000 0.338 125 W C -0.773 175.853 176.519 0.178 0.000 1.121 125 W CA -0.939 56.490 57.345 0.140 0.000 1.209 125 W CB 2.466 31.990 29.460 0.108 0.000 1.420 125 W HN 0.442 nan 8.180 nan 0.000 0.516 126 L N 3.095 124.636 121.223 0.530 0.000 2.298 126 L HA 0.921 5.261 4.340 -0.000 0.000 0.284 126 L C -0.175 176.980 176.870 0.475 0.000 1.013 126 L CA -0.092 55.049 54.840 0.501 0.000 0.824 126 L CB 0.474 42.867 42.059 0.556 0.000 1.221 126 L HN 0.448 nan 8.230 nan 0.000 0.418 127 G N 3.229 112.271 108.800 0.403 0.000 2.714 127 G HA2 0.526 4.486 3.960 -0.000 0.000 0.292 127 G HA3 0.526 4.486 3.960 -0.000 0.000 0.292 127 G C -1.885 173.235 174.900 0.366 0.000 1.308 127 G CA -0.578 44.714 45.100 0.321 0.000 0.964 127 G HN 0.456 nan 8.290 nan 0.000 0.484 128 F N 1.355 121.402 119.950 0.163 0.000 2.444 128 F HA 0.499 5.026 4.527 -0.000 0.000 0.342 128 F C -0.131 175.728 175.800 0.098 0.000 1.121 128 F CA -1.499 56.597 58.000 0.160 0.000 0.997 128 F CB 1.846 40.942 39.000 0.160 0.000 1.130 128 F HN 0.327 nan 8.300 nan 0.000 0.454 129 N N 6.078 124.420 118.700 -0.597 0.000 2.469 129 N HA 0.088 4.828 4.740 -0.000 0.000 0.239 129 N C 0.848 175.908 175.510 -0.751 0.000 1.053 129 N CA 0.025 52.797 53.050 -0.465 0.000 0.937 129 N CB 0.831 39.171 38.487 -0.244 0.000 1.163 129 N HN 0.651 nan 8.380 nan 0.000 0.509 130 K N 2.314 122.463 120.400 -0.419 0.000 2.103 130 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 130 K C 1.175 177.690 176.600 -0.141 0.000 1.048 130 K CA 1.063 57.230 56.287 -0.200 0.000 0.930 130 K CB 0.249 32.751 32.500 0.003 0.000 0.716 130 K HN 0.659 nan 8.250 nan 0.000 0.444 131 E N 0.157 120.284 120.200 -0.122 0.000 2.031 131 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 131 E C 2.003 178.571 176.600 -0.054 0.000 0.994 131 E CA 0.960 57.320 56.400 -0.066 0.000 0.800 131 E CB 0.180 29.849 29.700 -0.051 0.000 0.752 131 E HN 0.098 nan 8.360 nan 0.000 0.447 132 R N -0.965 119.497 120.500 -0.064 0.000 2.161 132 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 132 R C 1.425 177.760 176.300 0.059 0.000 1.055 132 R CA 0.870 57.001 56.100 0.051 0.000 0.996 132 R CB -0.151 30.208 30.300 0.099 0.000 0.901 132 R HN 0.369 nan 8.270 nan 0.000 0.456 133 G N 1.394 110.084 108.800 -0.182 0.000 2.149 133 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.235 133 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.235 133 G C -0.485 174.239 174.900 -0.294 0.000 1.018 133 G CA 0.561 45.529 45.100 -0.220 0.000 0.728 133 G HN 0.469 nan 8.290 nan 0.000 0.508 134 H N -1.490 117.446 119.070 -0.223 0.000 2.834 134 H HA 0.726 5.282 4.556 -0.000 0.000 0.369 134 H C 0.610 175.927 175.328 -0.018 0.000 1.174 134 H CA -0.900 55.122 56.048 -0.042 0.000 1.165 134 H CB 1.150 30.861 29.762 -0.086 0.000 1.820 134 H HN 0.172 nan 8.280 nan 0.000 0.558 135 L N 1.160 122.540 121.223 0.262 0.000 2.436 135 L HA 0.342 4.681 4.340 -0.000 0.000 0.265 135 L C -0.095 176.922 176.870 0.246 0.000 1.168 135 L CA 0.031 55.068 54.840 0.329 0.000 0.815 135 L CB 0.722 43.005 42.059 0.372 0.000 1.109 135 L HN 0.498 nan 8.230 nan 0.000 0.462 136 Q N 1.825 121.837 119.800 0.354 0.000 2.340 136 Q HA 0.509 4.849 4.340 -0.000 0.000 0.276 136 Q C -1.552 174.691 176.000 0.404 0.000 1.048 136 Q CA -0.596 55.404 55.803 0.327 0.000 0.832 136 Q CB 2.627 31.460 28.738 0.159 0.000 1.373 136 Q HN 0.515 nan 8.270 nan 0.000 0.409 137 I N 2.231 123.045 120.570 0.407 0.000 2.392 137 I HA 0.756 4.926 4.170 -0.000 0.000 0.295 137 I C -0.353 175.907 176.117 0.238 0.000 0.985 137 I CA -0.405 61.090 61.300 0.325 0.000 1.221 137 I CB 1.663 39.820 38.000 0.262 0.000 1.366 137 I HN 0.685 nan 8.210 nan 0.000 0.467 138 A N 4.813 127.782 122.820 0.248 0.000 2.587 138 A HA 0.926 5.246 4.320 -0.000 0.000 0.293 138 A C -1.373 176.365 177.584 0.257 0.000 1.087 138 A CA -0.602 51.561 52.037 0.209 0.000 0.692 138 A CB 1.781 20.884 19.000 0.171 0.000 1.291 138 A HN 0.751 nan 8.150 nan 0.000 0.407 139 A N 0.037 122.980 122.820 0.205 0.000 2.355 139 A HA 0.683 5.003 4.320 -0.000 0.000 0.317 139 A C -0.618 177.100 177.584 0.224 0.000 1.094 139 A CA -0.407 51.763 52.037 0.221 0.000 0.764 139 A CB 0.769 19.847 19.000 0.130 0.000 1.230 139 A HN 1.280 nan 8.150 nan 0.000 0.448 140 C N 3.325 122.807 119.300 0.304 0.000 2.507 140 C HA 0.778 5.238 4.460 -0.000 0.000 0.319 140 C C -2.361 172.778 174.990 0.248 0.000 1.208 140 C CA -0.997 58.169 59.018 0.247 0.000 1.619 140 C CB 1.710 29.605 27.740 0.259 0.000 2.230 140 C HN 0.755 nan 8.230 nan 0.000 0.492 141 P HA 0.219 nan 4.420 nan 0.000 0.281 141 P C -0.022 177.410 177.300 0.219 0.000 1.249 141 P CA 0.406 63.588 63.100 0.137 0.000 0.810 141 P CB 0.663 32.406 31.700 0.071 0.000 1.008 142 N N 1.354 120.172 118.700 0.196 0.000 1.194 142 N HA -0.238 4.502 4.740 -0.000 0.000 0.131 142 N C 0.853 176.838 175.510 0.792 0.000 0.688 142 N CA 1.252 54.556 53.050 0.424 0.000 0.927 142 N CB -1.353 37.312 38.487 0.297 0.000 1.224 142 N HN 0.582 nan 8.380 nan 0.000 0.529 143 Q N 1.486 121.595 119.800 0.515 0.000 2.198 143 Q HA 0.212 4.552 4.340 -0.000 0.000 0.209 143 Q C -0.882 175.147 176.000 0.047 0.000 0.848 143 Q CA 0.014 55.967 55.803 0.251 0.000 0.974 143 Q CB -0.146 28.595 28.738 0.006 0.000 1.115 143 Q HN 0.436 nan 8.270 nan 0.000 0.494 144 D N 4.018 124.477 120.400 0.099 0.000 2.502 144 D HA 0.008 4.647 4.640 -0.000 0.000 0.249 144 D C -2.115 174.138 176.300 -0.080 0.000 1.188 144 D CA -0.568 53.439 54.000 0.011 0.000 0.890 144 D CB 0.628 41.455 40.800 0.045 0.000 1.140 144 D HN 0.110 nan 8.370 nan 0.000 0.505 145 P HA -0.006 nan 4.420 nan 0.000 0.275 145 P C 0.758 177.850 177.300 -0.348 0.000 1.228 145 P CA -0.658 62.260 63.100 -0.304 0.000 0.786 145 P CB 1.247 32.779 31.700 -0.281 0.000 0.927 146 L N 3.181 124.033 121.223 -0.619 0.000 1.955 146 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 146 L C 2.780 179.433 176.870 -0.361 0.000 1.072 146 L CA 2.136 56.609 54.840 -0.610 0.000 0.755 146 L CB -1.383 40.015 42.059 -1.102 0.000 0.888 146 L HN 0.465 nan 8.230 nan 0.000 0.432 147 Q N -1.056 118.532 119.800 -0.352 0.000 2.020 147 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 147 Q C 2.031 177.938 176.000 -0.155 0.000 0.982 147 Q CA 1.794 57.470 55.803 -0.212 0.000 0.838 147 Q CB -0.598 28.029 28.738 -0.185 0.000 0.899 147 Q HN 0.662 nan 8.270 nan 0.000 0.423 148 G N -0.627 108.076 108.800 -0.162 0.000 2.462 148 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 148 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 148 G C 1.378 176.222 174.900 -0.093 0.000 1.121 148 G CA 1.521 46.551 45.100 -0.116 0.000 0.758 148 G HN 0.579 nan 8.290 nan 0.000 0.559 149 T N -3.454 111.038 114.554 -0.103 0.000 2.990 149 T HA 0.092 4.442 4.350 -0.000 0.000 0.249 149 T C 2.020 176.685 174.700 -0.058 0.000 1.039 149 T CA 1.506 63.565 62.100 -0.068 0.000 1.036 149 T CB 0.241 69.076 68.868 -0.056 0.000 0.994 149 T HN 0.315 nan 8.240 nan 0.000 0.489 150 T N -3.109 111.398 114.554 -0.078 0.000 2.958 150 T HA 0.524 4.874 4.350 -0.000 0.000 0.256 150 T C 1.947 176.612 174.700 -0.058 0.000 0.983 150 T CA 0.824 62.890 62.100 -0.057 0.000 0.924 150 T CB 0.068 68.904 68.868 -0.053 0.000 1.136 150 T HN 0.902 nan 8.240 nan 0.000 0.506 151 G N 1.707 110.462 108.800 -0.074 0.000 2.225 151 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 151 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 151 G C -0.013 174.852 174.900 -0.059 0.000 0.988 151 G CA 0.174 45.237 45.100 -0.061 0.000 0.625 151 G HN 0.651 nan 8.290 nan 0.000 0.527 152 L N 1.848 123.030 121.223 -0.068 0.000 2.426 152 L HA 0.371 4.710 4.340 -0.000 0.000 0.271 152 L C 0.888 177.728 176.870 -0.050 0.000 1.169 152 L CA -0.827 53.988 54.840 -0.042 0.000 0.836 152 L CB 0.547 42.592 42.059 -0.023 0.000 1.112 152 L HN 0.009 nan 8.230 nan 0.000 0.465 153 I N 4.554 125.151 120.570 0.044 0.000 2.352 153 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 153 I C -1.896 174.251 176.117 0.049 0.000 1.036 153 I CA -2.377 58.953 61.300 0.050 0.000 1.336 153 I CB 0.676 38.774 38.000 0.164 0.000 1.407 153 I HN 0.298 nan 8.210 nan 0.000 0.497 154 P HA 0.209 nan 4.420 nan 0.000 0.276 154 P C 0.126 177.528 177.300 0.170 0.000 1.235 154 P CA -0.103 62.958 63.100 -0.066 0.000 0.772 154 P CB 1.710 33.115 31.700 -0.491 0.000 0.871 155 L N 2.216 123.636 121.223 0.328 0.000 2.600 155 L HA 0.323 4.663 4.340 -0.000 0.000 0.213 155 L C 0.638 177.709 176.870 0.335 0.000 1.045 155 L CA 0.268 55.299 54.840 0.318 0.000 0.863 155 L CB 0.129 42.394 42.059 0.343 0.000 1.189 155 L HN 0.272 nan 8.230 nan 0.000 0.484 156 L N 0.311 121.787 121.223 0.422 0.000 2.505 156 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 156 L C -0.779 176.199 176.870 0.179 0.000 0.954 156 L CA -0.208 54.793 54.840 0.268 0.000 0.852 156 L CB 1.790 43.969 42.059 0.199 0.000 1.282 156 L HN -0.056 nan 8.230 nan 0.000 0.403 157 G N 5.028 113.723 108.800 -0.174 0.000 2.482 157 G HA2 0.716 4.676 3.960 -0.000 0.000 0.317 157 G HA3 0.716 4.676 3.960 -0.000 0.000 0.317 157 G C -1.345 173.343 174.900 -0.353 0.000 1.241 157 G CA -0.530 43.997 45.100 -0.955 0.000 0.967 157 G HN 0.588 nan 8.290 nan 0.000 0.482 158 I N 1.694 121.998 120.570 -0.443 0.000 2.410 158 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 158 I C -1.026 174.708 176.117 -0.638 0.000 1.009 158 I CA -0.782 60.302 61.300 -0.359 0.000 1.111 158 I CB 2.093 39.873 38.000 -0.365 0.000 1.262 158 I HN 0.327 nan 8.210 nan 0.000 0.443 159 D N 6.284 125.965 120.400 -1.197 0.000 2.339 159 D HA 0.153 4.793 4.640 -0.000 0.000 0.256 159 D C 0.574 176.471 176.300 -0.672 0.000 1.214 159 D CA -0.060 52.885 54.000 -1.759 0.000 0.877 159 D CB 1.453 40.961 40.800 -2.153 0.000 1.111 159 D HN 0.351 nan 8.370 nan 0.000 0.478 160 V N 1.577 121.187 119.914 -0.507 0.000 3.121 160 V HA 0.381 4.501 4.120 -0.000 0.000 0.344 160 V C 0.206 176.256 176.094 -0.073 0.000 1.390 160 V CA -1.046 61.197 62.300 -0.095 0.000 1.177 160 V CB -1.125 30.669 31.823 -0.049 0.000 1.163 160 V HN 0.269 nan 8.190 nan 0.000 0.484 161 W N 1.576 122.533 121.300 -0.571 0.000 2.158 161 W HA 0.344 5.004 4.660 -0.000 0.000 0.339 161 W C 1.586 177.654 176.519 -0.753 0.000 1.294 161 W CA 0.032 57.002 57.345 -0.625 0.000 1.231 161 W CB 0.500 29.379 29.460 -0.968 0.000 1.143 161 W HN 0.261 nan 8.180 nan 0.000 0.571 162 E N 0.472 120.388 120.200 -0.473 0.000 2.209 162 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 162 E C 1.910 178.077 176.600 -0.722 0.000 0.993 162 E CA 1.536 57.478 56.400 -0.764 0.000 0.819 162 E CB -0.254 29.178 29.700 -0.447 0.000 0.745 162 E HN 0.630 nan 8.360 nan 0.000 0.477 163 H N -0.640 118.213 119.070 -0.361 0.000 2.521 163 H HA 0.142 4.698 4.556 0.000 0.000 0.286 163 H C 1.855 176.873 175.328 -0.518 0.000 1.034 163 H CA 0.711 56.529 56.048 -0.384 0.000 1.278 163 H CB -0.012 29.464 29.762 -0.478 0.000 1.386 163 H HN 0.112 nan 8.280 nan 0.000 0.567 164 A N 1.315 123.783 122.820 -0.588 0.000 1.969 164 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 164 A C 1.599 178.973 177.584 -0.350 0.000 1.169 164 A CA 1.439 53.203 52.037 -0.453 0.000 0.635 164 A CB -0.596 18.173 19.000 -0.385 0.000 0.810 164 A HN 0.770 nan 8.150 nan 0.000 0.445 165 Y N -7.375 112.683 120.300 -0.402 0.000 2.710 165 Y HA 0.355 4.905 4.550 -0.000 0.000 0.278 165 Y C 1.414 177.278 175.900 -0.059 0.000 1.014 165 Y CA -0.627 57.289 58.100 -0.306 0.000 1.227 165 Y CB -0.427 37.535 38.460 -0.829 0.000 1.408 165 Y HN 0.014 nan 8.280 nan 0.000 0.580 166 Y N 1.799 121.846 120.300 -0.422 0.000 2.151 166 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 166 Y C 2.092 177.964 175.900 -0.046 0.000 1.166 166 Y CA 2.454 60.447 58.100 -0.179 0.000 1.163 166 Y CB -0.224 38.075 38.460 -0.268 0.000 0.974 166 Y HN 0.240 nan 8.280 nan 0.000 0.511 167 L N -0.400 120.856 121.223 0.054 0.000 2.127 167 L HA -0.282 4.058 4.340 -0.000 0.000 0.211 167 L C 2.480 179.300 176.870 -0.082 0.000 1.089 167 L CA 2.018 56.866 54.840 0.013 0.000 0.757 167 L CB -0.397 41.674 42.059 0.021 0.000 0.899 167 L HN 0.352 nan 8.230 nan 0.000 0.434 168 Q N -1.387 118.337 119.800 -0.125 0.000 2.387 168 Q HA -0.071 4.269 4.340 -0.000 0.000 0.212 168 Q C 1.328 177.048 176.000 -0.467 0.000 0.925 168 Q CA 0.611 56.221 55.803 -0.322 0.000 0.901 168 Q CB 0.278 28.756 28.738 -0.434 0.000 1.020 168 Q HN 0.461 nan 8.270 nan 0.000 0.545 169 Y N 0.317 120.607 120.300 -0.017 0.000 2.467 169 Y HA 0.267 4.818 4.550 0.001 0.000 0.250 169 Y C 0.305 176.119 175.900 -0.143 0.000 1.155 169 Y CA -0.353 57.730 58.100 -0.028 0.000 1.249 169 Y CB 0.635 39.121 38.460 0.044 0.000 1.146 169 Y HN -0.004 nan 8.280 nan 0.000 0.524 170 K N 0.466 120.697 120.400 -0.282 0.000 1.867 170 K HA -0.337 3.983 4.320 -0.000 0.000 0.140 170 K C 1.049 177.294 176.600 -0.592 0.000 1.408 170 K CA 1.844 57.620 56.287 -0.851 0.000 0.461 170 K CB -1.329 30.899 32.500 -0.453 0.000 0.594 170 K HN 0.434 nan 8.250 nan 0.000 0.888 171 N N 0.957 119.496 118.700 -0.268 0.000 2.515 171 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 171 N C -0.003 175.554 175.510 0.079 0.000 1.109 171 N CA 0.973 54.082 53.050 0.098 0.000 0.903 171 N CB 0.057 38.620 38.487 0.127 0.000 0.969 171 N HN 0.179 nan 8.380 nan 0.000 0.450 172 V N 2.245 122.173 119.914 0.023 0.000 2.149 172 V HA 0.140 4.260 4.120 -0.000 0.000 0.245 172 V C 1.843 177.861 176.094 -0.126 0.000 1.349 172 V CA -0.295 61.995 62.300 -0.016 0.000 1.289 172 V CB -0.441 31.392 31.823 0.017 0.000 1.401 172 V HN 0.241 nan 8.190 nan 0.000 0.501 173 R N 3.932 124.296 120.500 -0.225 0.000 2.117 173 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 173 R C -0.558 175.557 176.300 -0.308 0.000 1.143 173 R CA 1.840 57.654 56.100 -0.476 0.000 0.968 173 R CB -0.666 29.415 30.300 -0.364 0.000 0.863 173 R HN 0.502 nan 8.270 nan 0.000 0.444 174 P HA -0.108 nan 4.420 nan 0.000 0.218 174 P C 0.271 177.460 177.300 -0.185 0.000 1.148 174 P CA 1.265 64.270 63.100 -0.159 0.000 0.822 174 P CB 0.016 31.658 31.700 -0.096 0.000 0.784 175 D N -2.012 118.273 120.400 -0.191 0.000 2.117 175 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 175 D C 1.805 177.757 176.300 -0.580 0.000 0.982 175 D CA 1.027 54.889 54.000 -0.230 0.000 0.828 175 D CB -0.971 39.804 40.800 -0.041 0.000 0.967 175 D HN 0.180 nan 8.370 nan 0.000 0.464 176 Y N 1.264 121.010 120.300 -0.923 0.000 2.128 176 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 176 Y C 2.038 177.589 175.900 -0.582 0.000 1.154 176 Y CA 1.236 58.699 58.100 -1.061 0.000 1.149 176 Y CB -0.656 37.342 38.460 -0.769 0.000 0.976 176 Y HN -0.091 nan 8.280 nan 0.000 0.505 177 L N 0.591 121.419 121.223 -0.658 0.000 2.141 177 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 177 L C 2.662 179.292 176.870 -0.401 0.000 1.094 177 L CA 1.846 56.282 54.840 -0.673 0.000 0.763 177 L CB -0.537 41.272 42.059 -0.418 0.000 0.908 177 L HN 0.192 nan 8.230 nan 0.000 0.437 178 K N -0.264 120.019 120.400 -0.196 0.000 2.097 178 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 178 K C 2.021 178.632 176.600 0.019 0.000 1.050 178 K CA 1.239 57.544 56.287 0.030 0.000 0.938 178 K CB -0.052 32.444 32.500 -0.007 0.000 0.718 178 K HN 0.289 nan 8.250 nan 0.000 0.442 179 A N 1.080 123.820 122.820 -0.133 0.000 1.930 179 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 179 A C 2.036 179.539 177.584 -0.134 0.000 1.176 179 A CA 0.848 52.868 52.037 -0.028 0.000 0.632 179 A CB -0.435 18.621 19.000 0.093 0.000 0.819 179 A HN 0.441 nan 8.150 nan 0.000 0.445 180 I N -1.540 118.818 120.570 -0.353 0.000 2.567 180 I HA -0.252 3.918 4.170 -0.000 0.000 0.257 180 I C 1.915 177.799 176.117 -0.388 0.000 1.184 180 I CA 0.988 62.032 61.300 -0.427 0.000 1.451 180 I CB -0.088 37.483 38.000 -0.716 0.000 1.089 180 I HN 0.613 nan 8.210 nan 0.000 0.441 181 W N 0.864 122.055 121.300 -0.183 0.000 2.421 181 W HA -0.159 4.501 4.660 0.000 0.000 0.270 181 W C 1.999 178.473 176.519 -0.074 0.000 1.233 181 W CA 0.913 58.211 57.345 -0.078 0.000 1.226 181 W CB -0.662 28.785 29.460 -0.021 0.000 1.121 181 W HN 0.190 nan 8.180 nan 0.000 0.579 182 N N -0.366 118.313 118.700 -0.035 0.000 2.494 182 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 182 N C 1.162 176.547 175.510 -0.209 0.000 1.076 182 N CA 1.170 54.093 53.050 -0.212 0.000 0.908 182 N CB 0.044 38.089 38.487 -0.737 0.000 0.967 182 N HN 0.069 nan 8.380 nan 0.000 0.449 183 V N -2.381 117.422 119.914 -0.185 0.000 3.253 183 V HA 0.343 4.463 4.120 -0.000 0.000 0.320 183 V C 0.062 176.044 176.094 -0.187 0.000 1.442 183 V CA -0.483 61.726 62.300 -0.152 0.000 1.097 183 V CB -0.225 31.521 31.823 -0.129 0.000 1.008 183 V HN -0.027 nan 8.190 nan 0.000 0.463 184 I N 3.137 123.581 120.570 -0.212 0.000 2.618 184 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 184 I C 0.560 176.422 176.117 -0.425 0.000 1.146 184 I CA 0.556 61.612 61.300 -0.406 0.000 1.425 184 I CB 0.241 37.876 38.000 -0.609 0.000 1.383 184 I HN 0.293 nan 8.210 nan 0.000 0.562 185 N N 6.411 124.905 118.700 -0.342 0.000 2.663 185 N HA 0.033 4.773 4.740 -0.000 0.000 0.250 185 N C 0.671 176.081 175.510 -0.167 0.000 1.129 185 N CA -0.171 52.777 53.050 -0.171 0.000 0.995 185 N CB 0.050 38.500 38.487 -0.061 0.000 1.324 185 N HN 0.447 nan 8.380 nan 0.000 0.512 186 W N 1.290 122.634 121.300 0.073 0.000 2.392 186 W HA -0.107 4.554 4.660 0.000 0.000 0.279 186 W C 2.043 178.594 176.519 0.054 0.000 1.225 186 W CA 0.479 57.866 57.345 0.069 0.000 1.233 186 W CB 0.196 29.680 29.460 0.038 0.000 1.122 186 W HN 0.608 nan 8.180 nan 0.000 0.561 187 E N 0.642 120.979 120.200 0.228 0.000 2.150 187 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 187 E C 2.000 178.680 176.600 0.133 0.000 0.985 187 E CA 1.403 57.897 56.400 0.157 0.000 0.814 187 E CB -0.560 29.207 29.700 0.112 0.000 0.752 187 E HN 0.289 nan 8.360 nan 0.000 0.466 188 N N 0.577 119.344 118.700 0.112 0.000 2.251 188 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 188 N C 1.955 177.540 175.510 0.125 0.000 1.019 188 N CA 1.223 54.332 53.050 0.099 0.000 0.862 188 N CB 0.145 38.676 38.487 0.075 0.000 0.992 188 N HN 0.132 nan 8.380 nan 0.000 0.429 189 V N 1.194 121.193 119.914 0.142 0.000 2.407 189 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 189 V C 2.368 178.612 176.094 0.250 0.000 1.055 189 V CA 1.887 64.309 62.300 0.203 0.000 1.049 189 V CB -0.975 31.000 31.823 0.254 0.000 0.662 189 V HN 0.384 nan 8.190 nan 0.000 0.455 190 T N 0.690 115.394 114.554 0.250 0.000 2.708 190 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 190 T C 1.783 176.602 174.700 0.199 0.000 1.037 190 T CA 1.889 64.124 62.100 0.225 0.000 1.146 190 T CB -0.293 68.680 68.868 0.174 0.000 0.865 190 T HN 0.875 nan 8.240 nan 0.000 0.435 191 E N 1.165 121.449 120.200 0.141 0.000 2.274 191 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 191 E C 2.204 178.847 176.600 0.072 0.000 0.996 191 E CA 0.688 57.142 56.400 0.090 0.000 0.840 191 E CB -0.190 29.551 29.700 0.069 0.000 0.772 191 E HN 0.377 nan 8.360 nan 0.000 0.491 192 R N -0.383 120.181 120.500 0.108 0.000 2.090 192 R HA -0.108 4.232 4.340 -0.000 0.000 0.228 192 R C 2.139 178.476 176.300 0.061 0.000 1.110 192 R CA 1.437 57.589 56.100 0.086 0.000 0.973 192 R CB -0.411 29.965 30.300 0.127 0.000 0.869 192 R HN 0.268 nan 8.270 nan 0.000 0.440 193 Y N 1.006 121.298 120.300 -0.014 0.000 2.200 193 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 193 Y C 2.078 177.871 175.900 -0.179 0.000 1.137 193 Y CA 1.417 59.455 58.100 -0.104 0.000 1.163 193 Y CB 0.015 38.450 38.460 -0.041 0.000 0.988 193 Y HN -0.109 nan 8.280 nan 0.000 0.518 194 M N -0.004 119.485 119.600 -0.186 0.000 2.296 194 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 194 M C 2.345 178.495 176.300 -0.250 0.000 1.064 194 M CA 1.367 56.513 55.300 -0.258 0.000 1.109 194 M CB -1.733 30.828 32.600 -0.064 0.000 1.396 194 M HN 0.468 nan 8.290 nan 0.000 0.430 195 A N -0.144 122.572 122.820 -0.173 0.000 2.067 195 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 195 A C 1.479 178.960 177.584 -0.171 0.000 1.158 195 A CA 1.112 53.072 52.037 -0.129 0.000 0.661 195 A CB -0.612 18.350 19.000 -0.062 0.000 0.801 195 A HN 0.639 nan 8.150 nan 0.000 0.452 196 C N 0.000 119.124 119.300 -0.294 0.000 2.653 196 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 196 C CA 0.000 58.840 59.018 -0.296 0.000 1.963 196 C CB 0.000 27.650 27.740 -0.151 0.000 2.134 196 C HN 0.000 nan 8.230 nan 0.000 0.568