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_C 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 56.535 56.048 -0.040 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 1.569 117.314 115.700 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 3.569 124.765 121.223 -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 0.018 0.000 1.128 4 L CA -1.200 53.571 54.840 -0.114 0.000 0.875 4 L CB -0.097 41.825 42.059 -0.229 0.000 1.171 4 L HN 0.586 nan 8.230 nan 0.000 0.463 5 P HA 0.129 nan 4.420 nan 0.000 0.275 5 P C -0.987 176.411 177.300 0.163 0.000 1.228 5 P CA -0.413 62.790 63.100 0.172 0.000 0.786 5 P CB 0.778 32.639 31.700 0.268 0.000 0.927 6 D N 1.224 121.657 120.400 0.055 0.000 2.362 6 D HA 0.157 4.797 4.640 0.000 0.000 0.242 6 D C 0.251 176.417 176.300 -0.223 0.000 1.132 6 D CA -0.017 53.952 54.000 -0.050 0.000 0.907 6 D CB 0.682 41.432 40.800 -0.083 0.000 1.195 6 D HN 0.167 nan 8.370 nan 0.000 0.429 7 L N 3.475 124.378 121.223 -0.535 0.000 2.380 7 L HA 0.172 4.512 4.340 0.000 0.000 0.273 7 L C -1.209 175.275 176.870 -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 41.984 42.059 -1.137 0.000 1.124 7 L HN 0.267 nan 8.230 nan 0.000 0.454 8 P HA 0.010 nan 4.420 nan 0.000 0.249 8 P C -1.357 175.772 177.300 -0.284 0.000 1.241 8 P CA 0.547 63.427 63.100 -0.366 0.000 0.781 8 P CB -0.090 31.516 31.700 -0.156 0.000 1.088 9 Y N -3.208 117.004 120.300 -0.147 0.000 2.689 9 Y HA 0.573 5.123 4.550 0.000 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 -0.288 38.127 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 0.414 176.746 176.300 0.053 0.000 1.146 10 D CA 0.143 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 1.260 121.582 120.300 0.036 0.000 2.256 11 Y HA 0.014 4.564 4.550 0.000 0.000 0.288 11 Y C 2.384 178.327 175.900 0.071 0.000 1.155 11 Y CA 1.537 59.665 58.100 0.045 0.000 1.203 11 Y CB -0.451 38.018 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 45.604 45.100 0.125 0.000 0.769 12 G HN 0.393 nan 8.290 nan 0.000 0.546 13 A N 0.429 123.297 122.820 0.081 0.000 2.125 13 A HA 0.156 4.476 4.320 0.000 0.000 0.219 13 A C 1.954 179.515 177.584 -0.040 0.000 1.156 13 A CA 0.620 52.665 52.037 0.013 0.000 0.671 13 A CB -0.151 18.855 19.000 0.008 0.000 0.794 13 A HN 0.387 nan 8.150 nan 0.000 0.459 14 L N -0.088 121.125 121.223 -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 -0.358 54.489 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 2.283 122.497 120.200 0.023 0.000 2.398 15 E HA 0.025 4.376 4.350 0.000 0.000 0.263 15 E C -1.442 175.064 176.600 -0.157 0.000 1.046 15 E CA -0.949 55.431 56.400 -0.035 0.000 0.908 15 E CB 0.820 30.510 29.700 -0.018 0.000 0.963 15 E HN 0.048 nan 8.360 nan 0.000 0.431 16 P HA 0.021 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 0.442 63.411 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 0.843 119.982 119.070 0.115 0.000 2.353 17 H HA 0.082 4.638 4.556 0.000 0.000 0.300 17 H C 1.012 176.504 175.328 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 0.108 0.000 1.383 17 H HN 0.236 nan 8.280 nan 0.000 0.508 18 I N 2.565 123.310 120.570 0.292 0.000 2.500 18 I HA 0.046 4.216 4.170 0.000 0.000 0.286 18 I C -0.441 175.781 176.117 0.175 0.000 1.063 18 I CA -0.995 60.483 61.300 0.297 0.000 1.062 18 I CB 1.764 39.962 38.000 0.331 0.000 1.223 18 I HN 0.108 nan 8.210 nan 0.000 0.435 19 N N 4.961 123.730 118.700 0.115 0.000 2.399 19 N HA 0.213 4.953 4.740 0.000 0.000 0.250 19 N C 1.025 176.590 175.510 0.092 0.000 1.272 19 N CA -0.023 53.067 53.050 0.067 0.000 0.928 19 N CB 0.886 39.379 38.487 0.010 0.000 1.158 19 N HN 0.640 nan 8.380 nan 0.000 0.463 20 A N 0.085 122.951 122.820 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 18.009 19.000 0.088 0.000 0.814 20 A HN 0.883 nan 8.150 nan 0.000 0.446 21 Q N -0.421 119.388 119.800 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 0.196 120.801 120.570 0.059 0.000 2.179 22 I HA -0.310 3.860 4.170 0.000 0.000 0.242 22 I C 2.368 178.601 176.117 0.192 0.000 1.088 22 I CA 0.852 62.223 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 -0.022 119.690 119.600 0.187 0.000 2.108 23 M HA -0.265 4.216 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 1.811 57.241 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 0.475 120.023 119.800 -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 1.376 56.627 55.803 -0.921 0.000 0.840 24 Q CB -0.050 28.231 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 -0.195 4.146 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 1.630 56.488 54.840 0.029 0.000 0.745 25 L CB -0.666 41.435 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 2.364 177.975 175.328 0.472 0.000 1.097 26 H CA 1.808 58.096 56.048 0.399 0.000 1.311 26 H CB 0.328 30.421 29.762 0.552 0.000 1.377 26 H HN 0.344 nan 8.280 nan 0.000 0.504 27 H N -0.279 118.948 119.070 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 2.007 58.126 56.048 0.118 0.000 1.357 27 H CB -0.289 29.371 29.762 -0.170 0.000 1.409 27 H HN 0.263 nan 8.280 nan 0.000 0.515 28 S N -0.300 115.388 115.700 -0.021 0.000 2.481 28 S HA -0.012 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 0.569 58.699 58.200 -0.116 0.000 0.942 28 S CB 0.115 63.308 63.200 -0.012 0.000 0.768 28 S HN 0.270 nan 8.310 nan 0.000 0.520 29 K N 0.514 120.844 120.400 -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 56.841 56.287 -0.230 0.000 0.935 29 K CB -0.937 31.375 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 1.780 57.612 56.048 -0.360 0.000 1.294 30 H CB -0.298 29.242 29.762 -0.369 0.000 1.371 30 H HN 0.429 nan 8.280 nan 0.000 0.491 31 H N 0.351 119.378 119.070 -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 0.259 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 2.560 180.095 177.584 -0.083 0.000 1.181 32 A CA 1.600 53.564 52.037 -0.121 0.000 0.627 32 A CB -1.109 17.792 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 1.451 53.387 52.037 -0.168 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 -0.432 119.887 120.300 0.031 0.000 2.181 34 Y HA -0.195 4.355 4.550 0.000 0.000 0.288 34 Y C 2.583 178.500 175.900 0.027 0.000 1.146 34 Y CA 0.941 59.075 58.100 0.057 0.000 1.164 34 Y CB -0.206 38.319 38.460 0.108 0.000 0.982 34 Y HN 0.138 nan 8.280 nan 0.000 0.515 35 V N 0.425 120.436 119.914 0.162 0.000 2.295 35 V HA -0.310 3.810 4.120 0.000 0.000 0.246 35 V C 1.839 177.916 176.094 -0.029 0.000 1.049 35 V CA 1.948 64.213 62.300 -0.059 0.000 1.024 35 V CB -0.598 31.134 31.823 -0.153 0.000 0.648 35 V HN 0.472 nan 8.190 nan 0.000 0.447 36 N N 0.874 119.567 118.700 -0.010 0.000 2.084 36 N HA -0.142 4.599 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 1.467 54.514 53.050 -0.005 0.000 0.849 36 N CB -0.610 37.863 38.487 -0.023 0.000 1.012 36 N HN 0.461 nan 8.380 nan 0.000 0.423 37 N N 0.955 119.682 118.700 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 1.634 122.894 121.223 0.061 0.000 2.027 38 L HA -0.011 4.329 4.340 0.000 0.000 0.206 38 L C 1.536 178.446 176.870 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 41.201 42.059 -0.057 0.000 0.898 38 L HN 0.041 nan 8.230 nan 0.000 0.433 39 N N -0.457 118.290 118.700 0.079 0.000 2.166 39 N HA -0.142 4.598 4.740 0.000 0.000 0.186 39 N C 1.894 177.450 175.510 0.078 0.000 1.019 39 N CA 1.654 54.769 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 1.180 121.131 119.914 0.061 0.000 2.358 40 V HA -0.180 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 64.057 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 1.434 63.597 62.100 0.106 0.000 1.141 41 T CB -0.216 68.712 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 0.642 57.123 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 1.163 121.430 120.200 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 1.002 57.455 56.400 0.089 0.000 0.800 43 E CB 0.156 29.894 29.700 0.063 0.000 0.746 43 E HN 0.146 nan 8.360 nan 0.000 0.452 44 K N -0.507 119.949 120.400 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 1.074 57.400 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 1.662 59.777 58.100 0.026 0.000 1.163 45 Y CB -0.161 38.318 38.460 0.030 0.000 0.988 45 Y HN 0.063 nan 8.280 nan 0.000 0.518 46 Q N 0.441 120.387 119.800 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 -0.901 119.324 120.200 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 0.968 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 1.011 123.778 122.820 -0.089 0.000 1.898 48 A HA -0.144 4.177 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 0.851 52.797 52.037 -0.153 0.000 0.620 48 A CB -0.470 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 4.326 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 -0.690 41.434 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 1.924 53.967 52.037 0.010 0.000 0.628 50 A CB -0.589 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 -1.273 119.120 120.400 -0.013 0.000 2.446 51 K HA 0.384 4.704 4.320 0.000 0.000 0.203 51 K C 0.747 177.336 176.600 -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 0.699 nan 8.250 nan 0.000 0.504 52 G N 2.144 110.932 108.800 -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 -0.575 174.305 174.900 -0.033 0.000 1.029 52 G CA 0.537 45.625 45.100 -0.020 0.000 0.840 52 G HN 0.611 nan 8.290 nan 0.000 0.505 53 D N 0.193 120.560 120.400 -0.054 0.000 2.435 53 D HA 0.370 5.010 4.640 0.000 0.000 0.230 53 D C 1.649 177.900 176.300 -0.081 0.000 1.215 53 D CA -0.109 53.854 54.000 -0.062 0.000 0.947 53 D CB 0.814 41.572 40.800 -0.071 0.000 1.048 53 D HN 0.039 nan 8.370 nan 0.000 0.512 54 V N 3.285 123.168 119.914 -0.052 0.000 2.427 54 V HA -0.206 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 0.525 nan 8.190 nan 0.000 0.456 55 T N 0.552 115.082 114.554 -0.039 0.000 2.684 55 T HA -0.202 4.148 4.350 0.000 0.000 0.267 55 T C 2.071 176.742 174.700 -0.047 0.000 1.036 55 T CA 1.846 63.927 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 1.093 123.869 122.820 -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 1.552 53.531 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 -0.550 119.107 119.800 -0.238 0.000 2.096 57 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 57 Q C 2.010 177.980 176.000 -0.050 0.000 0.982 57 Q CA 1.641 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 2.295 178.438 176.117 0.042 0.000 1.117 58 I CA 0.724 62.047 61.300 0.039 0.000 1.404 58 I CB -0.305 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 2.178 179.792 177.584 0.049 0.000 1.163 59 A CA 1.177 53.229 52.037 0.026 0.000 0.646 59 A CB -0.578 18.427 19.000 0.008 0.000 0.806 59 A HN 0.420 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 -0.077 4.263 4.340 0.000 0.000 0.225 60 L C 2.483 179.445 176.870 0.154 0.000 1.128 60 L CA 0.240 55.150 54.840 0.117 0.000 0.868 60 L CB -0.321 41.833 42.059 0.157 0.000 1.006 60 L HN 0.470 nan 8.230 nan 0.000 0.454 61 Q N 0.400 120.287 119.800 0.144 0.000 2.061 61 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 61 Q C -0.408 175.642 176.000 0.084 0.000 0.984 61 Q CA 1.658 57.533 55.803 0.120 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 0.857 178.207 177.300 0.084 0.000 1.153 62 P CA 1.815 64.960 63.100 0.075 0.000 0.848 62 P CB -0.077 31.666 31.700 0.072 0.000 0.787 63 A N -0.924 121.950 122.820 0.090 0.000 1.930 63 A HA -0.135 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 1.218 53.313 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 -0.416 120.851 121.223 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 2.325 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 32.252 32.500 0.014 0.000 0.714 65 K HN 0.288 nan 8.250 nan 0.000 0.438 66 L N 1.724 122.969 121.223 0.037 0.000 1.994 66 L HA -0.187 4.154 4.340 0.000 0.000 0.208 66 L C 1.645 178.475 176.870 -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 0.256 nan 8.230 nan 0.000 0.431 67 N N -0.329 118.383 118.700 0.019 0.000 2.250 67 N HA -0.052 4.688 4.740 0.000 0.000 0.181 67 N C 1.734 177.225 175.510 -0.031 0.000 1.017 67 N CA 1.253 54.330 53.050 0.044 0.000 0.866 67 N CB -0.513 38.061 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 1.031 46.089 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 46.312 45.100 -0.196 0.000 0.776 69 G HN 0.573 nan 8.290 nan 0.000 0.542 70 G N 0.062 108.628 108.800 -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 1.617 176.430 174.900 -0.146 0.000 1.154 70 G CA 1.482 46.206 45.100 -0.626 0.000 0.767 70 G HN 0.550 nan 8.290 nan 0.000 0.552 71 H N 0.777 119.770 119.070 -0.128 0.000 2.326 71 H HA 0.091 4.647 4.556 0.000 0.000 0.301 71 H C 2.516 177.827 175.328 -0.030 0.000 1.081 71 H CA 1.457 57.541 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 0.297 120.731 120.570 -0.225 0.000 2.127 72 I HA -0.326 3.845 4.170 0.000 0.000 0.241 72 I C 2.041 177.958 176.117 -0.333 0.000 1.075 72 I CA 1.421 62.536 61.300 -0.309 0.000 1.334 72 I CB -0.347 37.498 38.000 -0.259 0.000 1.040 72 I HN 0.339 nan 8.210 nan 0.000 0.405 73 N N 0.363 118.795 118.700 -0.447 0.000 2.084 73 N HA -0.207 4.533 4.740 0.000 0.000 0.190 73 N C 1.825 176.914 175.510 -0.702 0.000 1.030 73 N CA 1.686 54.291 53.050 -0.740 0.000 0.849 73 N CB -0.778 36.863 38.487 -1.411 0.000 1.012 73 N HN 0.483 nan 8.380 nan 0.000 0.423 74 H N 0.005 118.758 119.070 -0.529 0.000 2.423 74 H HA 0.157 4.714 4.556 0.000 0.000 0.297 74 H C 2.122 176.977 175.328 -0.789 0.000 1.075 74 H CA 1.201 56.826 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 -0.013 115.533 115.700 -0.256 0.000 2.368 75 S HA -0.112 4.358 4.470 0.000 0.000 0.225 75 S C 2.148 176.758 174.600 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 63.060 63.200 -0.008 0.000 0.844 75 S HN 0.307 nan 8.310 nan 0.000 0.459 76 I N 0.254 120.800 120.570 -0.040 0.000 2.252 76 I HA -0.147 4.024 4.170 0.000 0.000 0.245 76 I C 2.116 178.299 176.117 0.109 0.000 1.102 76 I CA 0.994 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 1.250 121.085 119.950 -0.190 0.000 2.091 77 F HA -0.265 4.262 4.527 0.000 0.000 0.299 77 F C 2.121 177.916 175.800 -0.009 0.000 1.103 77 F CA 1.504 59.392 58.000 -0.186 0.000 1.228 77 F CB -0.776 38.013 39.000 -0.352 0.000 0.984 77 F HN 0.067 nan 8.300 nan 0.000 0.477 78 W N 0.055 121.458 121.300 0.171 0.000 2.338 78 W HA -0.246 4.414 4.660 0.000 0.000 0.304 78 W C 2.660 179.226 176.519 0.078 0.000 1.212 78 W CA 1.274 58.668 57.345 0.082 0.000 1.264 78 W CB -1.237 28.288 29.460 0.109 0.000 1.142 78 W HN 0.106 nan 8.180 nan 0.000 0.512 79 T N -2.761 111.957 114.554 0.274 0.000 3.035 79 T HA -0.072 4.278 4.350 0.000 0.000 0.268 79 T C 1.117 175.881 174.700 0.108 0.000 1.109 79 T CA 1.236 63.448 62.100 0.186 0.000 1.119 79 T CB -0.702 68.254 68.868 0.147 0.000 0.900 79 T HN 0.266 nan 8.240 nan 0.000 0.503 80 N N 0.321 119.048 118.700 0.045 0.000 2.494 80 N HA 0.229 4.970 4.740 0.000 0.000 0.182 80 N C -0.200 175.220 175.510 -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 -0.483 120.680 121.223 -0.099 0.000 2.330 81 L HA 0.548 4.888 4.340 0.000 0.000 0.271 81 L C -0.248 176.556 176.870 -0.110 0.000 1.013 81 L CA -0.694 54.051 54.840 -0.158 0.000 0.816 81 L CB 2.011 43.945 42.059 -0.208 0.000 1.287 81 L HN -0.215 nan 8.230 nan 0.000 0.435 82 S N 0.805 116.367 115.700 -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 0.850 63.868 63.100 -0.136 0.000 0.779 83 P CB 0.000 31.631 31.700 -0.116 0.000 0.780 84 N N -0.407 118.274 118.700 -0.032 0.000 2.214 84 N HA 0.094 4.834 4.740 0.000 0.000 0.214 84 N C 1.185 176.709 175.510 0.023 0.000 1.132 84 N CA 0.122 53.178 53.050 0.009 0.000 0.856 84 N CB 0.601 39.102 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 46.282 45.100 0.130 0.000 0.936 87 G HN 1.629 nan 8.290 nan 0.000 0.571 88 E N 1.144 121.154 120.200 -0.317 0.000 2.299 88 E HA 0.583 4.933 4.350 0.000 0.000 0.265 88 E C -2.343 173.691 176.600 -0.945 0.000 0.911 88 E CA -1.615 54.200 56.400 -0.974 0.000 0.789 88 E CB 2.684 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 0.170 nan 4.420 nan 0.000 0.278 89 P C -1.160 175.847 177.300 -0.489 0.000 1.266 89 P CA -0.475 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 0.669 4.989 4.320 0.000 0.000 0.251 90 K C 0.461 176.985 176.600 -0.127 0.000 1.055 90 K CA -0.337 55.836 56.287 -0.189 0.000 0.879 90 K CB 0.606 33.030 32.500 -0.126 0.000 1.384 90 K HN 0.780 nan 8.250 nan 0.000 0.465 91 G N 1.077 109.821 108.800 -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 0.562 175.427 174.900 -0.057 0.000 1.269 91 G CA 0.513 45.581 45.100 -0.053 0.000 0.919 91 G HN 0.664 nan 8.290 nan 0.000 0.574 92 E N -0.371 119.824 120.200 -0.008 0.000 2.118 92 E HA -0.097 4.254 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 1.021 122.125 121.223 -0.198 0.000 2.017 93 L HA -0.148 4.192 4.340 0.000 0.000 0.208 93 L C 2.164 178.829 176.870 -0.343 0.000 1.073 93 L CA 1.384 55.942 54.840 -0.471 0.000 0.745 93 L CB -0.527 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 -0.503 120.562 121.223 -0.265 0.000 2.079 94 L HA -0.168 4.172 4.340 0.000 0.000 0.210 94 L C 2.405 179.182 176.870 -0.154 0.000 1.081 94 L CA 1.733 56.423 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 -0.092 120.035 120.200 -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 1.253 57.613 56.400 -0.066 0.000 0.801 95 E CB -0.422 29.254 29.700 -0.040 0.000 0.750 95 E HN 0.618 nan 8.360 nan 0.000 0.452 96 A N 1.340 124.103 122.820 -0.095 0.000 1.940 96 A HA -0.167 4.153 4.320 0.000 0.000 0.219 96 A C 2.295 179.854 177.584 -0.041 0.000 1.176 96 A CA 1.157 53.154 52.037 -0.068 0.000 0.631 96 A CB -0.644 18.243 19.000 -0.187 0.000 0.814 96 A HN 0.169 nan 8.150 nan 0.000 0.446 97 I N -0.706 119.827 120.570 -0.062 0.000 2.252 97 I HA -0.255 3.915 4.170 0.000 0.000 0.245 97 I C 2.409 178.614 176.117 0.146 0.000 1.102 97 I CA 1.582 62.925 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 2.210 178.837 176.600 0.046 0.000 1.050 98 K CA 1.168 57.495 56.287 0.067 0.000 0.935 98 K CB -0.288 32.226 32.500 0.024 0.000 0.715 98 K HN 0.216 nan 8.250 nan 0.000 0.439 99 R N 1.280 121.790 120.500 0.016 0.000 2.083 99 R HA -0.179 4.161 4.340 0.000 0.000 0.237 99 R C 1.054 177.334 176.300 -0.033 0.000 1.137 99 R CA 2.117 58.219 56.100 0.005 0.000 0.951 99 R CB -0.025 30.284 30.300 0.015 0.000 0.851 99 R HN 0.150 nan 8.270 nan 0.000 0.434 100 D N -1.323 119.008 120.400 -0.115 0.000 2.346 100 D HA -0.004 4.636 4.640 0.000 0.000 0.206 100 D C 0.631 176.557 176.300 -0.622 0.000 1.001 100 D CA 0.745 54.521 54.000 -0.374 0.000 0.871 100 D CB 0.346 40.819 40.800 -0.545 0.000 0.943 100 D HN 0.260 nan 8.370 nan 0.000 0.518 101 F N -0.855 119.143 119.950 0.079 0.000 2.746 101 F HA 0.315 4.842 4.527 0.000 0.000 0.320 101 F C 1.872 177.709 175.800 0.060 0.000 1.097 101 F CA 0.159 58.213 58.000 0.090 0.000 1.195 101 F CB 1.080 40.176 39.000 0.161 0.000 1.056 101 F HN 0.011 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 0.641 5.112 4.470 0.000 0.000 0.269 103 S C 0.303 175.007 174.600 0.172 0.000 1.161 103 S CA 0.399 58.672 58.200 0.123 0.000 0.817 103 S CB 1.102 64.346 63.200 0.074 0.000 1.131 103 S HN 1.303 nan 8.310 nan 0.000 0.467 104 F N 1.603 121.552 119.950 -0.002 0.000 2.134 104 F HA 0.031 4.558 4.527 0.000 0.000 0.299 104 F C 1.751 177.551 175.800 0.001 0.000 1.097 104 F CA 1.992 59.987 58.000 -0.007 0.000 1.264 104 F CB -0.429 38.500 39.000 -0.117 0.000 1.001 104 F HN 0.696 nan 8.300 nan 0.000 0.479 105 D N 0.248 120.566 120.400 -0.138 0.000 2.178 105 D HA -0.146 4.494 4.640 0.000 0.000 0.202 105 D C 2.116 178.253 176.300 -0.273 0.000 0.974 105 D CA 1.056 54.879 54.000 -0.295 0.000 0.841 105 D CB -0.187 40.529 40.800 -0.139 0.000 0.953 105 D HN 0.386 nan 8.370 nan 0.000 0.478 106 K N 0.010 120.340 120.400 -0.117 0.000 2.155 106 K HA -0.095 4.226 4.320 0.000 0.000 0.203 106 K C 2.010 178.531 176.600 -0.133 0.000 1.052 106 K CA 0.366 56.609 56.287 -0.074 0.000 0.948 106 K CB -0.144 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 2.524 122.290 119.950 -0.307 0.000 2.113 107 F HA -0.153 4.374 4.527 0.000 0.000 0.297 107 F C 1.820 177.311 175.800 -0.516 0.000 1.103 107 F CA 1.461 59.137 58.000 -0.541 0.000 1.248 107 F CB -0.078 38.622 39.000 -0.499 0.000 0.999 107 F HN -0.205 nan 8.300 nan 0.000 0.475 108 K N 0.434 120.187 120.400 -1.080 0.000 2.032 108 K HA -0.279 4.041 4.320 0.000 0.000 0.209 108 K C 2.149 178.364 176.600 -0.642 0.000 1.048 108 K CA 1.942 57.493 56.287 -1.226 0.000 0.927 108 K CB -0.558 31.082 32.500 -1.434 0.000 0.712 108 K HN 0.548 nan 8.250 nan 0.000 0.441 109 E N 1.556 121.473 120.200 -0.471 0.000 2.033 109 E HA -0.252 4.098 4.350 0.000 0.000 0.199 109 E C 1.789 178.256 176.600 -0.221 0.000 1.011 109 E CA 1.692 57.927 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 0.182 120.441 120.400 -0.236 0.000 2.059 110 K HA -0.217 4.103 4.320 0.000 0.000 0.212 110 K C 2.344 178.829 176.600 -0.192 0.000 1.050 110 K CA 1.377 57.555 56.287 -0.182 0.000 0.927 110 K CB -0.676 31.754 32.500 -0.116 0.000 0.714 110 K HN 0.258 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 -0.089 4.251 4.340 0.000 0.000 0.209 111 L C 2.102 178.899 176.870 -0.122 0.000 1.094 111 L CA 1.848 56.551 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 -0.248 114.254 114.554 -0.087 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 1.278 63.349 62.100 -0.048 0.000 1.141 112 T CB -0.416 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 1.409 124.183 122.820 -0.076 0.000 1.902 113 A HA 0.150 4.470 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 1.831 53.834 52.037 -0.057 0.000 0.623 113 A CB -1.048 17.923 19.000 -0.049 0.000 0.818 113 A HN 0.501 nan 8.150 nan 0.000 0.443 114 A N -0.615 122.182 122.820 -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 2.033 54.064 52.037 -0.010 0.000 0.620 114 A CB -0.784 18.227 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 -0.107 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 -0.085 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 1.575 121.439 119.914 -0.083 0.000 2.626 116 V HA -0.064 4.056 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 1.701 63.955 62.300 -0.078 0.000 1.081 116 V CB -1.199 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 -0.337 108.441 108.800 -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 45.110 45.100 -0.023 0.000 0.788 117 G HN 0.368 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 0.003 4.124 4.120 0.000 0.000 0.292 118 V C 0.276 176.347 176.094 -0.039 0.000 1.016 118 V CA 0.288 62.575 62.300 -0.021 0.000 1.097 118 V CB 0.668 32.475 31.823 -0.027 0.000 0.947 118 V HN 0.415 nan 8.190 nan 0.000 0.479 119 Q N 4.227 124.004 119.800 -0.038 0.000 2.294 119 Q HA 0.512 4.852 4.340 0.000 0.000 0.257 119 Q C 0.949 176.898 176.000 -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 30.013 28.738 -0.035 0.000 1.188 119 Q HN 1.084 nan 8.270 nan 0.000 0.420 120 G N 2.608 111.342 108.800 -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 0.638 116.048 115.700 -0.483 0.000 2.585 121 S HA 0.786 5.257 4.470 0.000 0.000 0.277 121 S C 0.682 174.982 174.600 -0.501 0.000 1.241 121 S CA 0.785 58.460 58.200 -0.875 0.000 1.041 121 S CB 1.210 63.264 63.200 -1.909 0.000 0.987 121 S HN 2.216 nan 8.310 nan 0.000 0.512 122 G N 0.653 109.268 108.800 -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 -2.636 172.341 174.900 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 -0.666 120.672 121.300 0.062 0.000 3.032 123 W HA 0.665 5.325 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 -0.295 56.983 57.345 -0.113 0.000 1.204 123 W CB 2.419 31.785 29.460 -0.156 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 4.591 3.960 0.000 0.000 0.327 124 G HA3 0.630 4.591 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 1.051 122.427 121.300 0.126 0.000 2.936 125 W HA 0.540 5.201 4.660 0.001 0.000 0.338 125 W C -0.773 175.853 176.519 0.178 0.000 1.121 125 W CA -0.940 56.489 57.345 0.140 0.000 1.209 125 W CB 2.466 31.991 29.460 0.108 0.000 1.420 125 W HN 0.442 nan 8.180 nan 0.000 0.516 126 L N 3.094 124.635 121.223 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 55.048 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 3.228 112.270 108.800 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 1.354 121.401 119.950 0.163 0.000 2.444 128 F HA 0.499 5.026 4.527 0.000 0.000 0.342 128 F C -0.132 175.727 175.800 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 0.326 nan 8.300 nan 0.000 0.454 129 N N 6.079 124.421 118.700 -0.597 0.000 2.469 129 N HA 0.088 4.828 4.740 0.000 0.000 0.239 129 N C 0.850 175.909 175.510 -0.751 0.000 1.053 129 N CA 0.026 52.797 53.050 -0.465 0.000 0.937 129 N CB 0.830 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 2.313 122.461 120.400 -0.420 0.000 2.103 130 K HA -0.128 4.192 4.320 0.000 0.000 0.207 130 K C 1.175 177.691 176.600 -0.141 0.000 1.048 130 K CA 1.066 57.233 56.287 -0.200 0.000 0.930 130 K CB 0.249 32.750 32.500 0.003 0.000 0.716 130 K HN 0.659 nan 8.250 nan 0.000 0.444 131 E N 0.155 120.282 120.200 -0.122 0.000 2.031 131 E HA -0.146 4.204 4.350 0.000 0.000 0.193 131 E C 2.004 178.571 176.600 -0.054 0.000 0.994 131 E CA 0.959 57.319 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 0.099 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 1.426 177.761 176.300 0.058 0.000 1.055 132 R CA 0.871 57.001 56.100 0.051 0.000 0.996 132 R CB -0.152 30.207 30.300 0.099 0.000 0.901 132 R HN 0.369 nan 8.270 nan 0.000 0.456 133 G N 1.392 110.083 108.800 -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 -0.485 174.238 174.900 -0.294 0.000 1.018 133 G CA 0.560 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 -1.491 117.445 119.070 -0.223 0.000 2.834 134 H HA 0.726 5.282 4.556 0.000 0.000 0.369 134 H C 0.609 175.926 175.328 -0.019 0.000 1.174 134 H CA -0.900 55.122 56.048 -0.042 0.000 1.165 134 H CB 1.151 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 1.162 122.542 121.223 0.262 0.000 2.436 135 L HA 0.341 4.682 4.340 0.000 0.000 0.265 135 L C -0.095 176.923 176.870 0.246 0.000 1.168 135 L CA 0.032 55.069 54.840 0.329 0.000 0.815 135 L CB 0.722 43.004 42.059 0.372 0.000 1.109 135 L HN 0.498 nan 8.230 nan 0.000 0.462 136 Q N 1.826 121.839 119.800 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 55.403 55.803 0.327 0.000 0.832 136 Q CB 2.627 31.461 28.738 0.159 0.000 1.373 136 Q HN 0.516 nan 8.270 nan 0.000 0.409 137 I N 2.231 123.044 120.570 0.407 0.000 2.392 137 I HA 0.756 4.927 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 0.261 0.000 1.366 137 I HN 0.685 nan 8.210 nan 0.000 0.467 138 A N 4.812 127.781 122.820 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 1.780 20.883 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 -0.618 177.101 177.584 0.224 0.000 1.094 139 A CA -0.407 51.763 52.037 0.221 0.000 0.764 139 A CB 0.768 19.846 19.000 0.130 0.000 1.230 139 A HN 1.280 nan 8.150 nan 0.000 0.448 140 C N 3.326 122.808 119.300 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 1.709 29.605 27.740 0.259 0.000 2.230 140 C HN 0.756 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 0.405 63.587 63.100 0.137 0.000 0.810 141 P CB 0.663 32.405 31.700 0.071 0.000 1.008 142 N N 1.348 120.166 118.700 0.196 0.000 1.194 142 N HA -0.238 4.502 4.740 0.000 0.000 0.131 142 N C 0.854 176.839 175.510 0.792 0.000 0.688 142 N CA 1.251 54.555 53.050 0.424 0.000 0.927 142 N CB -1.353 37.312 38.487 0.296 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 -0.881 175.147 176.000 0.047 0.000 0.848 143 Q CA 0.014 55.968 55.803 0.251 0.000 0.974 143 Q CB -0.147 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 0.007 4.648 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 -0.567 53.440 54.000 0.011 0.000 0.890 144 D CB 0.627 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 0.758 177.849 177.300 -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 2.135 56.609 54.840 -0.610 0.000 0.755 146 L CB -1.384 40.014 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 57.469 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 -0.626 108.077 108.800 -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 0.578 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 62.889 62.100 -0.057 0.000 0.924 150 T CB 0.067 68.903 68.868 -0.053 0.000 1.136 150 T HN 0.902 nan 8.240 nan 0.000 0.506 151 G N 1.707 110.463 108.800 -0.074 0.000 2.225 151 G HA2 -0.207 3.754 3.960 0.000 0.000 0.254 151 G HA3 -0.207 3.754 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 0.175 45.238 45.100 -0.061 0.000 0.625 151 G HN 0.651 nan 8.290 nan 0.000 0.527 152 L N 1.846 123.028 121.223 -0.068 0.000 2.426 152 L HA 0.371 4.711 4.340 0.000 0.000 0.271 152 L C 0.888 177.729 176.870 -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 0.204 4.374 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 0.125 177.527 177.300 0.170 0.000 1.235 154 P CA -0.103 62.957 63.100 -0.066 0.000 0.772 154 P CB 1.711 33.116 31.700 -0.491 0.000 0.871 155 L N 2.215 123.635 121.223 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 0.313 121.789 121.223 0.422 0.000 2.505 156 L HA 0.781 5.121 4.340 0.000 0.000 0.266 156 L C -0.777 176.200 176.870 0.179 0.000 0.954 156 L CA -0.208 54.793 54.840 0.268 0.000 0.852 156 L CB 1.789 43.968 42.059 0.199 0.000 1.282 156 L HN -0.056 nan 8.230 nan 0.000 0.403 157 G N 5.029 113.725 108.800 -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 -1.345 173.344 174.900 -0.352 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 1.693 121.997 120.570 -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 -0.639 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 6.283 125.964 120.400 -1.197 0.000 2.339 159 D HA 0.153 4.793 4.640 0.000 0.000 0.256 159 D C 0.573 176.470 176.300 -0.672 0.000 1.214 159 D CA -0.059 52.886 54.000 -1.759 0.000 0.877 159 D CB 1.453 40.961 40.800 -2.152 0.000 1.111 159 D HN 0.351 nan 8.370 nan 0.000 0.478 160 V N 1.576 121.186 119.914 -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 1.574 122.532 121.300 -0.571 0.000 2.158 161 W HA 0.344 5.004 4.660 0.000 0.000 0.339 161 W C 1.587 177.654 176.519 -0.753 0.000 1.294 161 W CA 0.033 57.003 57.345 -0.625 0.000 1.231 161 W CB 0.500 29.379 29.460 -0.967 0.000 1.143 161 W HN 0.260 nan 8.180 nan 0.000 0.571 162 E N 0.469 120.385 120.200 -0.473 0.000 2.209 162 E HA -0.279 4.071 4.350 0.000 0.000 0.196 162 E C 1.911 178.077 176.600 -0.722 0.000 0.993 162 E CA 1.534 57.476 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 -0.637 118.216 119.070 -0.361 0.000 2.521 163 H HA 0.141 4.697 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 0.713 56.530 56.048 -0.384 0.000 1.278 163 H CB -0.012 29.463 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 1.600 178.974 177.584 -0.350 0.000 1.169 164 A CA 1.439 53.203 52.037 -0.454 0.000 0.635 164 A CB -0.595 18.174 19.000 -0.385 0.000 0.810 164 A HN 0.770 nan 8.150 nan 0.000 0.445 165 Y N -7.372 112.686 120.300 -0.402 0.000 2.710 165 Y HA 0.355 4.905 4.550 0.000 0.000 0.278 165 Y C 1.415 177.279 175.900 -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 2.093 177.965 175.900 -0.046 0.000 1.166 166 Y CA 2.454 60.447 58.100 -0.179 0.000 1.163 166 Y CB -0.225 38.074 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 0.055 0.000 2.127 167 L HA -0.283 4.058 4.340 0.000 0.000 0.211 167 L C 2.480 179.301 176.870 -0.082 0.000 1.089 167 L CA 2.020 56.868 54.840 0.013 0.000 0.757 167 L CB -0.398 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 -1.388 118.337 119.800 -0.125 0.000 2.387 168 Q HA -0.071 4.269 4.340 0.000 0.000 0.212 168 Q C 1.329 177.049 176.000 -0.467 0.000 0.925 168 Q CA 0.612 56.222 55.803 -0.322 0.000 0.901 168 Q CB 0.278 28.756 28.738 -0.433 0.000 1.020 168 Q HN 0.461 nan 8.270 nan 0.000 0.545 169 Y N 0.318 120.608 120.300 -0.017 0.000 2.467 169 Y HA 0.267 4.817 4.550 0.000 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 0.634 39.120 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 1.050 177.295 176.600 -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 0.958 119.497 118.700 -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 0.974 54.083 53.050 0.098 0.000 0.903 171 N CB 0.056 38.619 38.487 0.127 0.000 0.969 171 N HN 0.179 nan 8.380 nan 0.000 0.450 172 V N 2.244 122.172 119.914 0.023 0.000 2.149 172 V HA 0.140 4.261 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 3.930 124.295 120.500 -0.226 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 1.838 57.653 56.100 -0.477 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 -2.015 118.270 120.400 -0.191 0.000 2.117 175 D HA -0.177 4.463 4.640 0.000 0.000 0.198 175 D C 1.804 177.757 176.300 -0.580 0.000 0.982 175 D CA 1.026 54.888 54.000 -0.230 0.000 0.828 175 D CB -0.969 39.806 40.800 -0.041 0.000 0.967 175 D HN 0.180 nan 8.370 nan 0.000 0.464 176 Y N 1.262 121.008 120.300 -0.922 0.000 2.128 176 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 176 Y C 2.037 177.588 175.900 -0.582 0.000 1.154 176 Y CA 1.235 58.698 58.100 -1.062 0.000 1.149 176 Y CB -0.656 37.343 38.460 -0.769 0.000 0.976 176 Y HN -0.091 nan 8.280 nan 0.000 0.505 177 L N 0.590 121.418 121.223 -0.658 0.000 2.141 177 L HA -0.163 4.177 4.340 0.000 0.000 0.209 177 L C 2.662 179.291 176.870 -0.400 0.000 1.094 177 L CA 1.842 56.278 54.840 -0.674 0.000 0.763 177 L CB -0.536 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 -0.262 120.021 120.400 -0.196 0.000 2.097 178 K HA -0.152 4.168 4.320 0.000 0.000 0.205 178 K C 2.021 178.633 176.600 0.019 0.000 1.050 178 K CA 1.240 57.545 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 0.850 52.870 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 0.442 nan 8.150 nan 0.000 0.445 180 I N -1.543 118.815 120.570 -0.353 0.000 2.567 180 I HA -0.251 3.919 4.170 0.000 0.000 0.257 180 I C 1.914 177.798 176.117 -0.388 0.000 1.184 180 I CA 0.985 62.029 61.300 -0.427 0.000 1.451 180 I CB -0.087 37.483 38.000 -0.715 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 -0.158 4.502 4.660 0.000 0.000 0.270 181 W C 1.998 178.472 176.519 -0.074 0.000 1.233 181 W CA 0.910 58.209 57.345 -0.078 0.000 1.226 181 W CB -0.661 28.786 29.460 -0.021 0.000 1.121 181 W HN 0.190 nan 8.180 nan 0.000 0.579 182 N N -0.367 118.312 118.700 -0.035 0.000 2.494 182 N HA -0.078 4.662 4.740 0.000 0.000 0.182 182 N C 1.161 176.546 175.510 -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 -2.383 117.421 119.914 -0.184 0.000 3.253 183 V HA 0.343 4.463 4.120 0.000 0.000 0.320 183 V C 0.061 176.043 176.094 -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 3.138 123.581 120.570 -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 0.554 61.611 61.300 -0.406 0.000 1.425 184 I CB 0.243 37.878 38.000 -0.609 0.000 1.383 184 I HN 0.293 nan 8.210 nan 0.000 0.562 185 N N 6.412 124.906 118.700 -0.342 0.000 2.663 185 N HA 0.033 4.774 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 -0.170 52.778 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 29.679 29.460 0.038 0.000 1.122 186 W HN 0.608 nan 8.180 nan 0.000 0.561 187 E N 0.643 120.979 120.200 0.228 0.000 2.150 187 E HA -0.266 4.084 4.350 0.000 0.000 0.193 187 E C 2.001 178.680 176.600 0.133 0.000 0.985 187 E CA 1.403 57.898 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 1.224 54.333 53.050 0.099 0.000 0.862 188 N CB 0.144 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 1.193 121.192 119.914 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 1.886 64.308 62.300 0.203 0.000 1.049 189 V CB -0.975 31.001 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 4.125 4.350 0.000 0.000 0.266 190 T C 1.783 176.603 174.700 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 1.164 121.449 120.200 0.141 0.000 2.274 191 E HA -0.091 4.259 4.350 0.000 0.000 0.194 191 E C 2.204 178.848 176.600 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 -0.383 120.182 120.500 0.108 0.000 2.090 192 R HA -0.108 4.232 4.340 0.000 0.000 0.228 192 R C 2.140 178.477 176.300 0.061 0.000 1.110 192 R CA 1.438 57.590 56.100 0.086 0.000 0.973 192 R CB -0.412 29.964 30.300 0.127 0.000 0.869 192 R HN 0.268 nan 8.270 nan 0.000 0.440 193 Y N 1.007 121.299 120.300 -0.014 0.000 2.200 193 Y HA -0.165 4.386 4.550 0.000 0.000 0.290 193 Y C 2.079 177.872 175.900 -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 -0.002 119.487 119.600 -0.186 0.000 2.296 194 M HA -0.068 4.412 4.480 0.000 0.000 0.265 194 M C 2.346 178.496 176.300 -0.250 0.000 1.064 194 M CA 1.368 56.514 55.300 -0.257 0.000 1.109 194 M CB -1.735 30.827 32.600 -0.064 0.000 1.396 194 M HN 0.468 nan 8.290 nan 0.000 0.430 195 A N -0.143 122.573 122.820 -0.173 0.000 2.067 195 A HA -0.039 4.281 4.320 0.000 0.000 0.219 195 A C 1.480 178.961 177.584 -0.171 0.000 1.158 195 A CA 1.114 53.074 52.037 -0.129 0.000 0.661 195 A CB -0.613 18.349 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