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 1b1z_1_B DATA FIRST_RESID 3 DATA SEQUENCE DPDPSQLHRS SLVKNLQNIY FLYEGDPVTH ENVKSVDQLL SHDLIYNVSG DATA SEQUENCE PNYDKLKTEL KNQEMATLFK DKNVDIYGVE YYHLcYLCEN AERSAcIYGG DATA SEQUENCE VTNHEGNHLE IPKKIVVKVS IDGIQSLSFD IETNKKMVTA QELDYKVRKY DATA SEQUENCE LTDNKQLYTN GPSKYETGYI KFIPKNKESF WFDFFPEPEF TQSKYLMIYK DATA SEQUENCE DNETLDSNTS QIEVYLTT 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 175.911 176.300 -0.648 0.000 2.045 3 D CA 0.000 53.678 54.000 -0.537 0.000 0.868 3 D CB 0.000 40.526 40.800 -0.457 0.000 0.688 4 P HA 0.346 nan 4.420 nan 0.000 0.281 4 P C -0.849 176.131 177.300 -0.534 0.000 1.252 4 P CA -0.151 62.397 63.100 -0.920 0.000 0.778 4 P CB 0.053 30.765 31.700 -1.647 0.000 0.895 5 D N 4.410 124.636 120.400 -0.290 0.000 2.343 5 D HA 0.143 4.783 4.640 -0.000 0.000 0.255 5 D C -1.322 174.883 176.300 -0.158 0.000 1.187 5 D CA -1.540 52.349 54.000 -0.185 0.000 0.875 5 D CB -0.252 40.485 40.800 -0.105 0.000 1.136 5 D HN 0.245 nan 8.370 nan 0.000 0.469 6 P HA -0.369 nan 4.420 nan 0.000 0.228 6 P C 1.911 179.193 177.300 -0.030 0.000 1.153 6 P CA 2.582 65.641 63.100 -0.069 0.000 0.897 6 P CB 0.035 31.713 31.700 -0.036 0.000 0.782 7 S N -1.388 114.296 115.700 -0.026 0.000 2.423 7 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 7 S C 2.121 176.732 174.600 0.019 0.000 1.014 7 S CA 0.960 59.164 58.200 0.007 0.000 0.965 7 S CB -1.064 62.139 63.200 0.006 0.000 0.785 7 S HN 0.219 nan 8.310 nan 0.000 0.495 8 Q N 0.300 120.090 119.800 -0.017 0.000 2.224 8 Q HA 0.179 4.519 4.340 -0.000 0.000 0.203 8 Q C 0.015 176.010 176.000 -0.009 0.000 0.970 8 Q CA 0.491 56.294 55.803 -0.000 0.000 0.865 8 Q CB -0.198 28.519 28.738 -0.035 0.000 0.922 8 Q HN 0.593 nan 8.270 nan 0.000 0.445 9 L N 0.928 122.135 121.223 -0.028 0.000 2.371 9 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 9 L C -0.215 176.728 176.870 0.122 0.000 1.124 9 L CA -0.381 54.466 54.840 0.012 0.000 0.816 9 L CB 0.692 42.785 42.059 0.056 0.000 1.129 9 L HN 0.184 nan 8.230 nan 0.000 0.448 10 H N 2.524 121.751 119.070 0.261 0.000 2.803 10 H HA 0.203 4.759 4.556 -0.000 0.000 0.330 10 H C -0.229 175.228 175.328 0.215 0.000 1.057 10 H CA -0.577 55.613 56.048 0.236 0.000 1.458 10 H CB 0.618 30.552 29.762 0.286 0.000 1.470 10 H HN 0.386 nan 8.280 nan 0.000 0.560 11 R N 1.620 122.258 120.500 0.231 0.000 2.298 11 R HA -0.003 4.337 4.340 -0.000 0.000 0.310 11 R C 1.087 177.350 176.300 -0.061 0.000 1.068 11 R CA 0.008 56.151 56.100 0.071 0.000 0.957 11 R CB 1.074 31.406 30.300 0.053 0.000 1.003 11 R HN 0.784 nan 8.270 nan 0.000 0.454 12 S N 0.985 116.476 115.700 -0.349 0.000 2.428 12 S HA -0.151 4.319 4.470 -0.000 0.000 0.230 12 S C 1.808 176.262 174.600 -0.244 0.000 1.014 12 S CA 1.279 59.125 58.200 -0.589 0.000 0.957 12 S CB -0.027 62.420 63.200 -1.255 0.000 0.784 12 S HN 0.672 nan 8.310 nan 0.000 0.499 13 S N 1.343 116.951 115.700 -0.153 0.000 2.447 13 S HA 0.109 4.579 4.470 -0.000 0.000 0.233 13 S C 1.544 176.126 174.600 -0.030 0.000 1.006 13 S CA 0.462 58.617 58.200 -0.075 0.000 0.957 13 S CB -0.541 62.626 63.200 -0.054 0.000 0.773 13 S HN 0.367 nan 8.310 nan 0.000 0.507 14 L N 1.679 122.892 121.223 -0.017 0.000 2.492 14 L HA 0.322 4.662 4.340 -0.000 0.000 0.223 14 L C 0.446 177.339 176.870 0.039 0.000 1.132 14 L CA 0.178 55.028 54.840 0.017 0.000 0.850 14 L CB -0.635 41.443 42.059 0.031 0.000 0.966 14 L HN 0.187 nan 8.230 nan 0.000 0.454 15 V N 1.504 121.442 119.914 0.040 0.000 2.555 15 V HA 0.093 4.213 4.120 -0.000 0.000 0.286 15 V C 0.479 176.648 176.094 0.125 0.000 1.044 15 V CA -0.713 61.652 62.300 0.108 0.000 1.026 15 V CB 0.413 32.304 31.823 0.114 0.000 0.981 15 V HN 0.195 nan 8.190 nan 0.000 0.480 16 K N 4.564 125.056 120.400 0.154 0.000 2.211 16 K HA 0.372 4.692 4.320 -0.000 0.000 0.275 16 K C -0.083 176.604 176.600 0.145 0.000 1.024 16 K CA -0.596 55.755 56.287 0.107 0.000 0.887 16 K CB 0.672 33.208 32.500 0.060 0.000 1.084 16 K HN 0.695 nan 8.250 nan 0.000 0.463 17 N N 1.679 120.452 118.700 0.121 0.000 2.780 17 N HA -0.165 4.575 4.740 -0.000 0.000 0.247 17 N C 0.321 175.998 175.510 0.279 0.000 1.076 17 N CA 0.210 53.343 53.050 0.138 0.000 0.688 17 N CB -1.150 37.360 38.487 0.038 0.000 0.957 17 N HN 0.564 nan 8.380 nan 0.000 0.551 18 L N 0.649 122.019 121.223 0.246 0.000 2.549 18 L HA -0.089 4.251 4.340 -0.000 0.000 0.229 18 L C 1.963 178.952 176.870 0.198 0.000 1.158 18 L CA 1.712 56.700 54.840 0.246 0.000 0.842 18 L CB -0.111 42.044 42.059 0.160 0.000 0.952 18 L HN 0.276 nan 8.230 nan 0.000 0.452 19 Q N -1.509 118.397 119.800 0.177 0.000 2.369 19 Q HA -0.053 4.287 4.340 -0.000 0.000 0.206 19 Q C 1.628 177.783 176.000 0.258 0.000 0.963 19 Q CA 1.080 56.955 55.803 0.119 0.000 0.894 19 Q CB -0.602 28.198 28.738 0.104 0.000 0.965 19 Q HN 0.369 nan 8.270 nan 0.000 0.475 20 N N 0.236 119.157 118.700 0.369 0.000 2.453 20 N HA -0.044 4.696 4.740 -0.000 0.000 0.183 20 N C 1.056 176.763 175.510 0.329 0.000 1.041 20 N CA 0.775 54.078 53.050 0.422 0.000 0.900 20 N CB 0.102 38.771 38.487 0.304 0.000 0.961 20 N HN 0.288 nan 8.380 nan 0.000 0.443 21 I N -0.487 120.185 120.570 0.169 0.000 2.494 21 I HA -0.149 4.021 4.170 -0.000 0.000 0.250 21 I C 2.042 178.045 176.117 -0.191 0.000 1.112 21 I CA 0.441 61.667 61.300 -0.122 0.000 1.438 21 I CB -0.906 36.815 38.000 -0.464 0.000 1.111 21 I HN 0.057 nan 8.210 nan 0.000 0.431 22 Y N 2.223 122.337 120.300 -0.309 0.000 2.053 22 Y HA -0.306 4.244 4.550 -0.000 0.000 0.277 22 Y C 2.412 178.237 175.900 -0.124 0.000 1.159 22 Y CA 1.798 59.749 58.100 -0.248 0.000 1.125 22 Y CB -1.115 37.153 38.460 -0.320 0.000 0.969 22 Y HN 0.025 nan 8.280 nan 0.000 0.492 23 F N -0.144 119.728 119.950 -0.130 0.000 2.202 23 F HA -0.247 4.280 4.527 -0.000 0.000 0.301 23 F C 2.352 178.084 175.800 -0.114 0.000 1.082 23 F CA 1.096 58.980 58.000 -0.192 0.000 1.313 23 F CB -0.460 38.550 39.000 0.017 0.000 1.024 23 F HN 0.116 nan 8.300 nan 0.000 0.495 24 L N -1.522 119.740 121.223 0.066 0.000 2.046 24 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 24 L C 1.715 178.464 176.870 -0.202 0.000 1.077 24 L CA 1.554 56.339 54.840 -0.092 0.000 0.747 24 L CB -0.540 41.387 42.059 -0.219 0.000 0.896 24 L HN 0.185 nan 8.230 nan 0.000 0.432 25 Y N -1.725 118.653 120.300 0.130 0.000 2.462 25 Y HA 0.000 4.550 4.550 -0.000 0.000 0.261 25 Y C 2.423 178.414 175.900 0.151 0.000 1.146 25 Y CA -0.023 58.231 58.100 0.256 0.000 1.283 25 Y CB 0.205 38.791 38.460 0.210 0.000 1.090 25 Y HN 0.138 nan 8.280 nan 0.000 0.526 26 E N 1.050 121.280 120.200 0.049 0.000 2.086 26 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 26 E C 1.275 177.918 176.600 0.072 0.000 0.975 26 E CA 0.531 56.889 56.400 -0.070 0.000 0.813 26 E CB -0.144 29.213 29.700 -0.571 0.000 0.768 26 E HN 0.358 nan 8.360 nan 0.000 0.457 27 G N 1.062 109.917 108.800 0.091 0.000 2.651 27 G HA2 0.048 4.008 3.960 -0.000 0.000 0.260 27 G HA3 0.048 4.008 3.960 -0.000 0.000 0.260 27 G C -0.262 174.734 174.900 0.160 0.000 1.216 27 G CA -0.464 44.706 45.100 0.116 0.000 0.913 27 G HN 0.130 nan 8.290 nan 0.000 0.535 28 D N 0.843 121.293 120.400 0.083 0.000 2.372 28 D HA 0.231 4.871 4.640 -0.000 0.000 0.243 28 D C -1.646 174.548 176.300 -0.177 0.000 1.121 28 D CA -0.329 53.678 54.000 0.011 0.000 0.898 28 D CB 1.436 42.231 40.800 -0.008 0.000 1.202 28 D HN 0.139 nan 8.370 nan 0.000 0.428 29 P HA 0.089 nan 4.420 nan 0.000 0.279 29 P C -0.501 176.521 177.300 -0.465 0.000 1.276 29 P CA -0.614 62.105 63.100 -0.637 0.000 0.801 29 P CB 0.881 31.920 31.700 -1.101 0.000 1.127 30 V N 0.197 119.850 119.914 -0.436 0.000 2.385 30 V HA 0.513 4.633 4.120 -0.000 0.000 0.269 30 V C -0.436 175.336 176.094 -0.537 0.000 1.043 30 V CA 0.085 62.178 62.300 -0.344 0.000 0.906 30 V CB 0.003 31.688 31.823 -0.230 0.000 0.995 30 V HN 0.809 nan 8.190 nan 0.000 0.467 31 T N 2.767 116.930 114.554 -0.651 0.000 2.848 31 T HA 0.743 5.093 4.350 -0.000 0.000 0.285 31 T C -0.881 173.383 174.700 -0.726 0.000 0.995 31 T CA -0.525 61.221 62.100 -0.591 0.000 0.970 31 T CB 1.258 69.834 68.868 -0.487 0.000 0.976 31 T HN 0.903 nan 8.240 nan 0.000 0.441 32 H N 0.312 119.307 119.070 -0.124 0.000 2.947 32 H HA 0.504 5.060 4.556 0.000 0.000 0.354 32 H C -0.803 174.458 175.328 -0.111 0.000 1.085 32 H CA -0.827 55.156 56.048 -0.108 0.000 1.253 32 H CB 1.847 31.527 29.762 -0.137 0.000 1.757 32 H HN 0.675 nan 8.280 nan 0.000 0.523 33 E N 1.371 121.573 120.200 0.004 0.000 2.244 33 E HA 0.226 4.576 4.350 -0.000 0.000 0.266 33 E C -0.386 176.047 176.600 -0.279 0.000 0.914 33 E CA -1.149 55.191 56.400 -0.101 0.000 0.794 33 E CB 1.830 31.514 29.700 -0.027 0.000 1.210 33 E HN 0.574 nan 8.360 nan 0.000 0.414 34 N N 0.530 118.875 118.700 -0.592 0.000 2.696 34 N HA -0.171 4.569 4.740 -0.000 0.000 0.256 34 N C -1.215 174.185 175.510 -0.183 0.000 1.031 34 N CA 0.763 53.469 53.050 -0.574 0.000 0.730 34 N CB -1.103 36.984 38.487 -0.666 0.000 0.894 34 N HN 0.394 nan 8.380 nan 0.000 0.544 35 V N -2.367 117.489 119.914 -0.097 0.000 2.960 35 V HA 0.754 4.874 4.120 -0.000 0.000 0.315 35 V C 0.226 176.400 176.094 0.132 0.000 1.087 35 V CA -1.045 61.252 62.300 -0.004 0.000 0.982 35 V CB 2.478 34.264 31.823 -0.060 0.000 1.039 35 V HN 0.105 nan 8.190 nan 0.000 0.437 36 K N 1.629 122.155 120.400 0.211 0.000 2.378 36 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 36 K C -0.126 176.577 176.600 0.172 0.000 0.931 36 K CA -0.248 56.182 56.287 0.237 0.000 0.794 36 K CB 2.171 34.733 32.500 0.104 0.000 1.181 36 K HN 1.142 nan 8.250 nan 0.000 0.425 37 S N 1.419 117.079 115.700 -0.067 0.000 2.549 37 S HA 0.031 4.501 4.470 -0.000 0.000 0.286 37 S C 0.966 175.385 174.600 -0.302 0.000 1.314 37 S CA -0.262 57.535 58.200 -0.671 0.000 1.062 37 S CB 0.724 63.550 63.200 -0.624 0.000 0.865 37 S HN 0.459 nan 8.310 nan 0.000 0.498 38 V N -0.396 119.336 119.914 -0.303 0.000 3.621 38 V HA 0.419 4.539 4.120 -0.000 0.000 0.263 38 V C 0.286 176.290 176.094 -0.150 0.000 1.272 38 V CA 0.675 62.879 62.300 -0.159 0.000 1.080 38 V CB -0.259 31.501 31.823 -0.105 0.000 0.816 38 V HN 0.832 nan 8.190 nan 0.000 0.451 39 D N -0.967 119.313 120.400 -0.200 0.000 3.009 39 D HA 0.509 5.149 4.640 -0.000 0.000 0.318 39 D C -1.387 174.816 176.300 -0.162 0.000 1.273 39 D CA -0.348 53.562 54.000 -0.150 0.000 1.001 39 D CB 2.036 42.765 40.800 -0.119 0.000 1.411 39 D HN 0.311 nan 8.370 nan 0.000 0.577 40 Q N 0.280 120.004 119.800 -0.126 0.000 2.518 40 Q HA 0.281 4.621 4.340 -0.000 0.000 0.254 40 Q C -1.184 174.751 176.000 -0.108 0.000 0.962 40 Q CA -0.397 55.332 55.803 -0.124 0.000 0.982 40 Q CB 1.553 30.226 28.738 -0.108 0.000 1.516 40 Q HN 0.333 nan 8.270 nan 0.000 0.426 41 L N 3.661 124.811 121.223 -0.122 0.000 2.276 41 L HA 0.469 4.809 4.340 -0.000 0.000 0.194 41 L C -0.483 176.314 176.870 -0.120 0.000 1.099 41 L CA 1.163 55.940 54.840 -0.105 0.000 0.800 41 L CB 0.413 42.412 42.059 -0.100 0.000 0.994 41 L HN 0.615 nan 8.230 nan 0.000 0.475 42 L N -0.679 120.426 121.223 -0.197 0.000 2.334 42 L HA 0.307 4.647 4.340 -0.000 0.000 0.270 42 L C 1.493 178.193 176.870 -0.283 0.000 1.018 42 L CA -0.474 54.219 54.840 -0.246 0.000 0.811 42 L CB 1.668 43.502 42.059 -0.376 0.000 1.271 42 L HN -0.027 nan 8.230 nan 0.000 0.443 43 S N -0.767 114.839 115.700 -0.158 0.000 2.465 43 S HA -0.139 4.331 4.470 -0.000 0.000 0.241 43 S C 1.217 175.790 174.600 -0.045 0.000 1.000 43 S CA 0.931 59.089 58.200 -0.071 0.000 0.964 43 S CB -0.463 62.744 63.200 0.012 0.000 0.763 43 S HN 0.687 nan 8.310 nan 0.000 0.512 44 H N 0.593 119.679 119.070 0.026 0.000 2.520 44 H HA 0.357 4.913 4.556 -0.000 0.000 0.284 44 H C -0.478 174.883 175.328 0.055 0.000 1.037 44 H CA -0.145 55.931 56.048 0.046 0.000 1.168 44 H CB -0.230 29.564 29.762 0.053 0.000 1.497 44 H HN 0.471 nan 8.280 nan 0.000 0.547 45 D N 0.579 120.856 120.400 -0.204 0.000 2.493 45 D HA 0.544 5.184 4.640 -0.000 0.000 0.239 45 D C -0.732 175.523 176.300 -0.075 0.000 1.049 45 D CA -0.907 53.034 54.000 -0.098 0.000 1.008 45 D CB 1.958 42.652 40.800 -0.176 0.000 1.398 45 D HN 0.119 nan 8.370 nan 0.000 0.513 46 L N 0.149 121.341 121.223 -0.052 0.000 2.436 46 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 46 L C -0.864 175.892 176.870 -0.191 0.000 0.974 46 L CA -0.925 53.837 54.840 -0.131 0.000 0.826 46 L CB 1.979 43.998 42.059 -0.068 0.000 1.291 46 L HN 0.414 nan 8.230 nan 0.000 0.406 47 I N 2.404 122.787 120.570 -0.312 0.000 2.377 47 I HA 0.380 4.550 4.170 -0.000 0.000 0.293 47 I C -1.150 174.718 176.117 -0.415 0.000 0.987 47 I CA -0.593 60.560 61.300 -0.245 0.000 1.185 47 I CB 1.363 39.265 38.000 -0.163 0.000 1.341 47 I HN 0.396 nan 8.210 nan 0.000 0.455 48 Y N 3.454 123.697 120.300 -0.095 0.000 2.429 48 Y HA 0.312 4.862 4.550 0.000 0.000 0.342 48 Y C 0.165 176.007 175.900 -0.097 0.000 1.004 48 Y CA -0.729 57.312 58.100 -0.099 0.000 1.075 48 Y CB 1.430 39.814 38.460 -0.127 0.000 1.214 48 Y HN 0.450 nan 8.280 nan 0.000 0.455 49 N N 2.577 121.308 118.700 0.052 0.000 3.034 49 N HA 0.370 5.110 4.740 -0.000 0.000 0.265 49 N C -1.410 174.090 175.510 -0.017 0.000 1.166 49 N CA -0.338 52.719 53.050 0.011 0.000 1.081 49 N CB 0.497 38.979 38.487 -0.007 0.000 1.378 49 N HN 0.347 nan 8.380 nan 0.000 0.520 50 V N -1.570 118.320 119.914 -0.041 0.000 2.876 50 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 50 V C -0.109 175.994 176.094 0.016 0.000 1.085 50 V CA -0.712 61.486 62.300 -0.169 0.000 0.945 50 V CB 2.024 33.444 31.823 -0.670 0.000 1.017 50 V HN 0.106 nan 8.190 nan 0.000 0.428 51 S N 1.149 116.826 115.700 -0.040 0.000 2.607 51 S HA 1.018 5.488 4.470 -0.000 0.000 0.303 51 S C 0.139 174.517 174.600 -0.369 0.000 1.086 51 S CA 0.004 58.093 58.200 -0.186 0.000 0.995 51 S CB 1.732 64.846 63.200 -0.144 0.000 1.084 51 S HN 1.655 nan 8.310 nan 0.000 0.507 52 G N 1.016 109.258 108.800 -0.930 0.000 2.550 52 G HA2 0.617 4.577 3.960 -0.000 0.000 0.293 52 G HA3 0.617 4.577 3.960 -0.000 0.000 0.293 52 G C -3.459 171.070 174.900 -0.618 0.000 1.402 52 G CA -0.998 43.657 45.100 -0.742 0.000 0.784 52 G HN 0.447 nan 8.290 nan 0.000 0.482 53 P HA 0.190 nan 4.420 nan 0.000 0.271 53 P C -0.111 177.108 177.300 -0.135 0.000 1.216 53 P CA 0.181 63.174 63.100 -0.179 0.000 0.771 53 P CB 0.899 32.543 31.700 -0.093 0.000 0.864 54 N N -0.768 117.859 118.700 -0.120 0.000 2.980 54 N HA -0.201 4.539 4.740 -0.000 0.000 0.219 54 N C -0.196 175.372 175.510 0.097 0.000 0.883 54 N CA 1.560 54.559 53.050 -0.085 0.000 1.018 54 N CB -1.913 36.439 38.487 -0.224 0.000 1.041 54 N HN 0.743 nan 8.380 nan 0.000 0.592 55 Y N -1.863 118.464 120.300 0.046 0.000 2.519 55 Y HA 0.671 5.221 4.550 -0.000 0.000 0.336 55 Y C -0.457 175.460 175.900 0.028 0.000 1.089 55 Y CA -1.069 57.073 58.100 0.070 0.000 1.025 55 Y CB 0.999 39.548 38.460 0.148 0.000 1.318 55 Y HN -0.257 nan 8.280 nan 0.000 0.452 56 D N 1.481 121.997 120.400 0.193 0.000 2.474 56 D HA 0.151 4.791 4.640 -0.000 0.000 0.213 56 D C -0.600 175.788 176.300 0.146 0.000 1.120 56 D CA 0.308 54.366 54.000 0.098 0.000 0.836 56 D CB 0.982 41.801 40.800 0.032 0.000 1.019 56 D HN 0.539 nan 8.370 nan 0.000 0.507 57 K N 0.808 121.328 120.400 0.201 0.000 2.464 57 K HA 0.494 4.814 4.320 -0.000 0.000 0.253 57 K C -1.807 174.802 176.600 0.014 0.000 0.933 57 K CA -0.691 55.649 56.287 0.088 0.000 0.801 57 K CB 2.635 35.151 32.500 0.027 0.000 1.271 57 K HN -0.148 nan 8.250 nan 0.000 0.430 58 L N 2.895 124.090 121.223 -0.046 0.000 2.406 58 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 58 L C -1.538 175.284 176.870 -0.079 0.000 0.980 58 L CA -0.238 54.499 54.840 -0.171 0.000 0.831 58 L CB 1.480 43.401 42.059 -0.231 0.000 1.253 58 L HN 0.552 nan 8.230 nan 0.000 0.406 59 K N 3.007 123.312 120.400 -0.158 0.000 2.274 59 K HA 0.593 4.913 4.320 -0.000 0.000 0.262 59 K C -1.082 175.432 176.600 -0.143 0.000 0.961 59 K CA -0.378 55.838 56.287 -0.119 0.000 0.833 59 K CB 1.604 34.013 32.500 -0.151 0.000 1.102 59 K HN 0.660 nan 8.250 nan 0.000 0.436 60 T N 2.646 117.176 114.554 -0.040 0.000 2.779 60 T HA 0.214 4.564 4.350 -0.000 0.000 0.280 60 T C -1.038 173.662 174.700 -0.001 0.000 0.987 60 T CA -0.589 61.484 62.100 -0.044 0.000 0.966 60 T CB 1.016 69.902 68.868 0.031 0.000 0.933 60 T HN 0.695 nan 8.240 nan 0.000 0.442 61 E N 4.622 124.815 120.200 -0.011 0.000 2.146 61 E HA 0.425 4.775 4.350 -0.000 0.000 0.282 61 E C -0.383 176.380 176.600 0.271 0.000 0.989 61 E CA -0.418 56.075 56.400 0.156 0.000 0.799 61 E CB 0.814 30.617 29.700 0.172 0.000 1.088 61 E HN 0.597 nan 8.360 nan 0.000 0.397 62 L N 2.982 124.365 121.223 0.267 0.000 2.397 62 L HA 0.315 4.655 4.340 -0.000 0.000 0.266 62 L C 1.808 178.804 176.870 0.210 0.000 1.040 62 L CA -0.616 54.367 54.840 0.238 0.000 0.800 62 L CB 0.500 42.701 42.059 0.237 0.000 1.324 62 L HN 0.509 nan 8.230 nan 0.000 0.469 63 K N 0.359 120.848 120.400 0.147 0.000 2.001 63 K HA -0.156 4.164 4.320 -0.000 0.000 0.214 63 K C 0.218 176.845 176.600 0.046 0.000 1.050 63 K CA 1.840 58.170 56.287 0.072 0.000 0.934 63 K CB 0.064 32.596 32.500 0.053 0.000 0.718 63 K HN 0.837 nan 8.250 nan 0.000 0.443 64 N N -2.713 116.041 118.700 0.090 0.000 3.344 64 N HA -0.048 4.692 4.740 -0.000 0.000 0.296 64 N C 0.314 175.908 175.510 0.140 0.000 1.571 64 N CA -0.593 52.509 53.050 0.088 0.000 0.844 64 N CB 0.595 39.104 38.487 0.037 0.000 1.718 64 N HN 0.041 nan 8.380 nan 0.000 0.589 65 Q N 0.006 119.877 119.800 0.118 0.000 2.224 65 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 65 Q C 0.619 176.652 176.000 0.054 0.000 0.970 65 Q CA 1.621 57.480 55.803 0.093 0.000 0.865 65 Q CB -0.158 28.622 28.738 0.070 0.000 0.922 65 Q HN 0.570 nan 8.270 nan 0.000 0.445 66 E N 0.971 121.193 120.200 0.036 0.000 2.072 66 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 66 E C 1.858 178.453 176.600 -0.009 0.000 0.985 66 E CA 1.655 58.057 56.400 0.005 0.000 0.801 66 E CB -0.125 29.572 29.700 -0.006 0.000 0.750 66 E HN 0.454 nan 8.360 nan 0.000 0.452 67 M N -0.076 119.540 119.600 0.027 0.000 2.175 67 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 67 M C 2.034 178.404 176.300 0.117 0.000 1.063 67 M CA 1.688 57.013 55.300 0.042 0.000 1.119 67 M CB 0.050 32.734 32.600 0.140 0.000 1.377 67 M HN 0.156 nan 8.290 nan 0.000 0.415 68 A N -0.263 122.641 122.820 0.140 0.000 1.898 68 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 68 A C 2.194 179.836 177.584 0.097 0.000 1.181 68 A CA 2.060 54.191 52.037 0.156 0.000 0.620 68 A CB -1.417 17.646 19.000 0.106 0.000 0.819 68 A HN 0.683 nan 8.150 nan 0.000 0.442 69 T N -2.236 112.340 114.554 0.037 0.000 3.023 69 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 69 T C 1.665 176.349 174.700 -0.027 0.000 1.093 69 T CA 1.217 63.321 62.100 0.007 0.000 1.129 69 T CB -0.315 68.549 68.868 -0.006 0.000 0.899 69 T HN 0.237 nan 8.240 nan 0.000 0.491 70 L N -0.420 120.748 121.223 -0.092 0.000 2.156 70 L HA 0.345 4.685 4.340 -0.000 0.000 0.208 70 L C 1.617 178.319 176.870 -0.281 0.000 1.095 70 L CA 1.492 56.187 54.840 -0.242 0.000 0.770 70 L CB -0.550 41.254 42.059 -0.426 0.000 0.914 70 L HN 0.311 nan 8.230 nan 0.000 0.439 71 F N -1.259 118.721 119.950 0.051 0.000 2.731 71 F HA 0.145 4.672 4.527 0.000 0.000 0.298 71 F C 2.175 178.017 175.800 0.070 0.000 1.106 71 F CA 0.119 58.164 58.000 0.075 0.000 1.329 71 F CB -0.020 39.043 39.000 0.104 0.000 1.100 71 F HN -0.038 nan 8.300 nan 0.000 0.592 72 K N 0.864 121.375 120.400 0.186 0.000 2.030 72 K HA -0.266 4.053 4.320 -0.000 0.000 0.222 72 K C 0.910 177.550 176.600 0.068 0.000 1.056 72 K CA 2.440 58.778 56.287 0.085 0.000 0.957 72 K CB -0.182 32.336 32.500 0.030 0.000 0.727 72 K HN 0.071 nan 8.250 nan 0.000 0.452 73 D N 0.056 120.497 120.400 0.068 0.000 2.368 73 D HA 0.054 4.694 4.640 -0.000 0.000 0.218 73 D C -0.281 176.075 176.300 0.092 0.000 1.112 73 D CA 0.167 54.202 54.000 0.059 0.000 0.834 73 D CB 0.446 41.265 40.800 0.031 0.000 0.953 73 D HN 0.238 nan 8.370 nan 0.000 0.505 74 K N 0.751 121.238 120.400 0.145 0.000 2.098 74 K HA 0.249 4.569 4.320 -0.000 0.000 0.244 74 K C 0.330 177.039 176.600 0.181 0.000 1.014 74 K CA -0.550 55.837 56.287 0.166 0.000 0.917 74 K CB 1.126 33.760 32.500 0.223 0.000 1.072 74 K HN -0.175 nan 8.250 nan 0.000 0.477 75 N N 1.849 120.650 118.700 0.169 0.000 2.439 75 N HA 0.145 4.885 4.740 -0.000 0.000 0.249 75 N C -0.449 175.172 175.510 0.184 0.000 1.003 75 N CA -0.105 53.040 53.050 0.157 0.000 0.942 75 N CB 1.155 39.733 38.487 0.152 0.000 1.115 75 N HN 0.321 nan 8.380 nan 0.000 0.505 76 V N -0.271 119.719 119.914 0.127 0.000 3.096 76 V HA 0.613 4.733 4.120 -0.000 0.000 0.319 76 V C -0.192 175.892 176.094 -0.015 0.000 1.103 76 V CA -0.914 61.428 62.300 0.070 0.000 1.016 76 V CB 2.299 34.106 31.823 -0.026 0.000 1.090 76 V HN 0.280 nan 8.190 nan 0.000 0.449 77 D N 0.943 121.342 120.400 -0.001 0.000 2.248 77 D HA 0.689 5.329 4.640 -0.000 0.000 0.246 77 D C -0.818 175.434 176.300 -0.079 0.000 1.027 77 D CA 0.004 54.005 54.000 0.002 0.000 0.853 77 D CB 2.357 43.244 40.800 0.146 0.000 1.243 77 D HN 0.596 nan 8.370 nan 0.000 0.462 78 I N 1.853 122.371 120.570 -0.086 0.000 2.436 78 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 78 I C -1.254 174.825 176.117 -0.062 0.000 1.010 78 I CA -0.879 60.350 61.300 -0.119 0.000 1.098 78 I CB 1.822 39.700 38.000 -0.204 0.000 1.266 78 I HN 0.238 nan 8.210 nan 0.000 0.434 79 Y N 5.313 125.525 120.300 -0.147 0.000 2.373 79 Y HA 0.693 5.243 4.550 -0.000 0.000 0.327 79 Y C -0.150 175.645 175.900 -0.176 0.000 1.036 79 Y CA -0.412 57.599 58.100 -0.149 0.000 1.265 79 Y CB 1.570 39.970 38.460 -0.100 0.000 1.108 79 Y HN 0.611 nan 8.280 nan 0.000 0.471 80 G N 2.321 111.007 108.800 -0.189 0.000 2.695 80 G HA2 0.526 4.486 3.960 -0.000 0.000 0.290 80 G HA3 0.526 4.486 3.960 -0.000 0.000 0.290 80 G C -2.099 172.660 174.900 -0.234 0.000 1.410 80 G CA -0.815 44.196 45.100 -0.147 0.000 0.844 80 G HN 0.290 nan 8.290 nan 0.000 0.478 81 V N 1.763 121.596 119.914 -0.135 0.000 2.318 81 V HA 0.321 4.441 4.120 -0.000 0.000 0.271 81 V C -0.259 175.803 176.094 -0.054 0.000 1.030 81 V CA -0.615 61.610 62.300 -0.126 0.000 0.844 81 V CB 0.366 32.164 31.823 -0.040 0.000 1.015 81 V HN 0.839 nan 8.190 nan 0.000 0.460 82 E N 5.164 125.265 120.200 -0.166 0.000 2.314 82 E HA 0.631 4.981 4.350 -0.000 0.000 0.262 82 E C -0.620 175.869 176.600 -0.185 0.000 1.093 82 E CA -0.527 55.707 56.400 -0.275 0.000 0.908 82 E CB 0.624 30.004 29.700 -0.534 0.000 1.091 82 E HN 0.648 nan 8.360 nan 0.000 0.425 83 Y N -2.494 117.550 120.300 -0.427 0.000 2.615 83 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 83 Y C -0.745 174.823 175.900 -0.553 0.000 1.089 83 Y CA -1.153 56.770 58.100 -0.295 0.000 1.049 83 Y CB 0.788 39.226 38.460 -0.036 0.000 1.296 83 Y HN 0.464 nan 8.280 nan 0.000 0.470 84 Y N -1.151 119.245 120.300 0.160 0.000 2.652 84 Y HA 0.178 4.728 4.550 -0.000 0.000 0.275 84 Y C 0.961 176.970 175.900 0.182 0.000 1.133 84 Y CA 0.058 58.190 58.100 0.053 0.000 1.246 84 Y CB 0.014 38.506 38.460 0.052 0.000 1.334 84 Y HN 0.729 nan 8.280 nan 0.000 0.493 85 H N 3.211 122.487 119.070 0.343 0.000 2.929 85 H HA 0.087 4.643 4.556 0.000 0.000 0.317 85 H C 0.593 176.081 175.328 0.267 0.000 1.031 85 H CA 0.861 57.049 56.048 0.234 0.000 1.466 85 H CB 0.245 30.103 29.762 0.161 0.000 1.482 85 H HN 0.500 nan 8.280 nan 0.000 0.561 86 L N 3.534 124.583 121.223 -0.291 0.000 4.800 86 L HA -0.262 4.078 4.340 -0.000 0.000 0.412 86 L C 1.112 178.026 176.870 0.072 0.000 1.063 86 L CA 0.441 55.168 54.840 -0.188 0.000 1.114 86 L CB -2.069 39.860 42.059 -0.216 0.000 2.089 86 L HN 0.611 nan 8.230 nan 0.000 0.686 87 c N 1.541 120.188 118.600 0.079 0.000 2.554 87 c HA 0.467 5.037 4.570 -0.000 0.000 0.434 87 c C 1.634 175.701 174.090 -0.039 0.000 1.316 87 c CA 0.229 56.541 56.329 -0.028 0.000 1.671 87 c CB -1.630 40.744 42.510 -0.227 0.000 2.172 87 c HN 0.319 nan 8.230 nan 0.000 0.601 88 Y N 1.692 121.984 120.300 -0.013 0.000 2.802 88 Y HA 0.335 4.885 4.550 -0.000 0.000 0.333 88 Y C 0.772 176.656 175.900 -0.027 0.000 1.244 88 Y CA 0.476 58.567 58.100 -0.016 0.000 1.558 88 Y CB -0.063 38.391 38.460 -0.010 0.000 1.233 88 Y HN 0.613 nan 8.280 nan 0.000 0.547 89 L N 2.366 123.572 121.223 -0.027 0.000 3.211 89 L HA 0.045 4.385 4.340 -0.000 0.000 0.175 89 L C 2.144 178.998 176.870 -0.027 0.000 1.378 89 L CA 1.005 55.824 54.840 -0.036 0.000 0.987 89 L CB 0.306 42.342 42.059 -0.039 0.000 1.457 89 L HN 0.827 nan 8.230 nan 0.000 0.628 90 C N 0.621 119.908 119.300 -0.021 0.000 2.906 90 C HA 0.284 4.744 4.460 -0.000 0.000 0.274 90 C C 1.481 176.465 174.990 -0.010 0.000 1.257 90 C CA 0.907 59.915 59.018 -0.017 0.000 1.695 90 C CB -0.983 26.747 27.740 -0.017 0.000 1.958 90 C HN 0.760 nan 8.230 nan 0.000 0.619 91 E N -0.853 119.342 120.200 -0.007 0.000 3.170 91 E HA -0.301 4.049 4.350 -0.000 0.000 0.284 91 E C 0.087 176.687 176.600 -0.001 0.000 0.967 91 E CA 1.911 58.310 56.400 -0.002 0.000 0.919 91 E CB -2.880 26.819 29.700 -0.002 0.000 1.469 91 E HN 1.368 nan 8.360 nan 0.000 0.444 92 N N -2.078 116.620 118.700 -0.002 0.000 2.393 92 N HA 0.724 5.464 4.740 -0.000 0.000 0.256 92 N C 0.138 175.647 175.510 -0.002 0.000 1.449 92 N CA 0.918 53.967 53.050 -0.001 0.000 0.887 92 N CB 0.176 38.661 38.487 -0.004 0.000 1.374 92 N HN 1.907 nan 8.380 nan 0.000 0.503 93 A N 0.814 123.634 122.820 0.000 0.000 2.646 93 A HA 0.668 4.988 4.320 -0.000 0.000 0.312 93 A C -0.342 177.249 177.584 0.011 0.000 1.245 93 A CA -0.257 51.781 52.037 0.002 0.000 0.755 93 A CB 0.205 19.201 19.000 -0.005 0.000 1.132 93 A HN 0.439 nan 8.150 nan 0.000 0.458 94 E N 1.110 121.318 120.200 0.014 0.000 2.376 94 E HA 0.553 4.903 4.350 -0.000 0.000 0.254 94 E C 0.031 176.653 176.600 0.037 0.000 1.213 94 E CA -0.396 56.017 56.400 0.023 0.000 0.945 94 E CB 0.289 29.996 29.700 0.011 0.000 1.057 94 E HN 0.454 nan 8.360 nan 0.000 0.479 95 R N -0.630 119.902 120.500 0.053 0.000 3.332 95 R HA -0.121 4.219 4.340 -0.000 0.000 0.263 95 R C -1.052 175.337 176.300 0.148 0.000 1.053 95 R CA 0.264 56.418 56.100 0.090 0.000 0.705 95 R CB -2.746 27.586 30.300 0.053 0.000 1.166 95 R HN 0.354 nan 8.270 nan 0.000 0.427 96 S N -0.283 115.508 115.700 0.153 0.000 2.513 96 S HA 0.812 5.282 4.470 -0.000 0.000 0.299 96 S C -0.228 174.412 174.600 0.066 0.000 1.087 96 S CA -0.189 58.062 58.200 0.085 0.000 1.012 96 S CB 2.321 65.521 63.200 0.001 0.000 1.044 96 S HN 0.503 nan 8.310 nan 0.000 0.485 97 A N 1.445 124.156 122.820 -0.183 0.000 2.365 97 A HA 0.759 5.079 4.320 -0.000 0.000 0.318 97 A C -0.719 176.481 177.584 -0.640 0.000 1.091 97 A CA -0.514 51.180 52.037 -0.573 0.000 0.763 97 A CB 0.718 19.218 19.000 -0.834 0.000 1.248 97 A HN 0.832 nan 8.150 nan 0.000 0.442 98 c N 1.880 119.945 118.600 -0.892 0.000 2.507 98 c HA 0.842 5.412 4.570 -0.000 0.000 0.319 98 c C 0.026 173.627 174.090 -0.815 0.000 1.208 98 c CA -0.304 55.489 56.329 -0.893 0.000 1.619 98 c CB 0.233 42.011 42.510 -1.220 0.000 2.230 98 c HN 0.842 nan 8.230 nan 0.000 0.492 99 I N -0.449 119.820 120.570 -0.501 0.000 3.354 99 I HA 0.706 4.876 4.170 -0.000 0.000 0.316 99 I C -1.876 174.083 176.117 -0.264 0.000 1.182 99 I CA -1.004 60.142 61.300 -0.257 0.000 0.942 99 I CB 1.753 39.645 38.000 -0.180 0.000 1.299 99 I HN 0.535 nan 8.210 nan 0.000 0.473 100 Y N 1.230 121.601 120.300 0.119 0.000 2.350 100 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 100 Y C 0.998 176.959 175.900 0.101 0.000 0.961 100 Y CA 0.351 58.531 58.100 0.134 0.000 1.100 100 Y CB 1.750 40.315 38.460 0.176 0.000 1.179 100 Y HN 1.109 nan 8.280 nan 0.000 0.454 101 G N 2.038 110.972 108.800 0.223 0.000 2.614 101 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.303 101 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.303 101 G C 0.937 175.851 174.900 0.024 0.000 1.270 101 G CA 0.343 45.514 45.100 0.119 0.000 0.988 101 G HN 1.949 nan 8.290 nan 0.000 0.551 102 G N -2.829 105.968 108.800 -0.005 0.000 2.176 102 G HA2 0.139 4.099 3.960 -0.000 0.000 0.252 102 G HA3 0.139 4.099 3.960 -0.000 0.000 0.252 102 G C 0.151 174.989 174.900 -0.103 0.000 1.024 102 G CA 0.942 46.016 45.100 -0.044 0.000 0.755 102 G HN 1.797 nan 8.290 nan 0.000 0.507 103 V N 1.168 120.971 119.914 -0.185 0.000 2.409 103 V HA 0.837 4.957 4.120 -0.000 0.000 0.291 103 V C 0.481 176.312 176.094 -0.438 0.000 1.020 103 V CA 0.232 62.307 62.300 -0.375 0.000 0.848 103 V CB 1.936 33.397 31.823 -0.605 0.000 0.990 103 V HN 0.871 nan 8.190 nan 0.000 0.430 104 T N 1.220 115.614 114.554 -0.266 0.000 2.906 104 T HA 0.489 4.839 4.350 -0.000 0.000 0.295 104 T C -0.420 174.294 174.700 0.024 0.000 1.061 104 T CA -0.936 61.116 62.100 -0.080 0.000 1.000 104 T CB 1.653 70.529 68.868 0.013 0.000 1.103 104 T HN 0.371 nan 8.240 nan 0.000 0.486 105 N N 1.140 119.951 118.700 0.185 0.000 2.492 105 N HA 0.032 4.772 4.740 -0.000 0.000 0.262 105 N C 0.944 176.583 175.510 0.214 0.000 1.202 105 N CA 0.050 53.240 53.050 0.232 0.000 0.926 105 N CB 0.670 39.297 38.487 0.233 0.000 1.078 105 N HN 0.802 nan 8.380 nan 0.000 0.454 106 H N 1.682 120.824 119.070 0.120 0.000 2.384 106 H HA -0.030 4.526 4.556 -0.000 0.000 0.300 106 H C 0.015 175.411 175.328 0.113 0.000 1.057 106 H CA 0.754 56.877 56.048 0.126 0.000 1.370 106 H CB 0.503 30.311 29.762 0.078 0.000 1.417 106 H HN 0.738 nan 8.280 nan 0.000 0.527 107 E N 0.628 120.818 120.200 -0.016 0.000 2.480 107 E HA 0.201 4.551 4.350 -0.000 0.000 0.258 107 E C 1.019 177.591 176.600 -0.046 0.000 0.984 107 E CA 0.337 56.689 56.400 -0.080 0.000 0.930 107 E CB -1.009 28.698 29.700 0.013 0.000 0.936 107 E HN 0.645 nan 8.360 nan 0.000 0.466 108 G N 2.071 110.826 108.800 -0.075 0.000 2.283 108 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.280 108 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.280 108 G C 0.602 175.514 174.900 0.020 0.000 1.029 108 G CA 0.688 45.776 45.100 -0.019 0.000 0.840 108 G HN 0.839 nan 8.290 nan 0.000 0.505 109 N N -1.364 117.367 118.700 0.052 0.000 2.159 109 N HA 0.077 4.817 4.740 -0.000 0.000 0.217 109 N C 0.349 175.916 175.510 0.095 0.000 1.223 109 N CA -0.256 52.845 53.050 0.084 0.000 0.896 109 N CB 0.618 39.163 38.487 0.097 0.000 1.064 109 N HN 0.503 nan 8.380 nan 0.000 0.518 110 H N 0.059 119.105 119.070 -0.040 0.000 2.499 110 H HA 0.481 5.037 4.556 -0.000 0.000 0.352 110 H C -0.319 175.008 175.328 -0.002 0.000 1.237 110 H CA 0.300 56.343 56.048 -0.009 0.000 1.343 110 H CB 1.139 30.895 29.762 -0.009 0.000 1.578 110 H HN -0.037 nan 8.280 nan 0.000 0.577 111 L N 0.228 121.505 121.223 0.089 0.000 2.354 111 L HA 0.389 4.729 4.340 -0.000 0.000 0.269 111 L C 1.477 178.387 176.870 0.066 0.000 1.005 111 L CA -0.487 54.384 54.840 0.052 0.000 0.819 111 L CB 1.814 43.882 42.059 0.015 0.000 1.311 111 L HN 0.850 nan 8.230 nan 0.000 0.423 112 E N 2.470 122.699 120.200 0.048 0.000 2.047 112 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 112 E C 0.451 177.076 176.600 0.040 0.000 0.987 112 E CA 1.269 57.695 56.400 0.044 0.000 0.799 112 E CB -0.124 29.595 29.700 0.031 0.000 0.752 112 E HN 0.437 nan 8.360 nan 0.000 0.449 113 I N 0.691 121.279 120.570 0.030 0.000 2.436 113 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 113 I C -2.625 173.504 176.117 0.019 0.000 1.010 113 I CA -2.576 58.739 61.300 0.025 0.000 1.098 113 I CB 2.168 40.180 38.000 0.019 0.000 1.266 113 I HN -0.103 nan 8.210 nan 0.000 0.434 114 P HA 0.137 nan 4.420 nan 0.000 0.261 114 P C -0.223 177.078 177.300 0.003 0.000 1.203 114 P CA -0.097 63.010 63.100 0.011 0.000 0.767 114 P CB -0.006 31.706 31.700 0.020 0.000 0.785 115 K N 3.448 123.845 120.400 -0.006 0.000 2.401 115 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 115 K C 0.319 176.911 176.600 -0.014 0.000 1.018 115 K CA -0.022 56.259 56.287 -0.010 0.000 0.981 115 K CB -0.103 32.389 32.500 -0.013 0.000 0.933 115 K HN 0.437 nan 8.250 nan 0.000 0.477 116 K N 1.276 121.665 120.400 -0.019 0.000 2.182 116 K HA 0.555 4.875 4.320 -0.000 0.000 0.262 116 K C -0.842 175.729 176.600 -0.048 0.000 0.957 116 K CA -0.622 55.648 56.287 -0.027 0.000 0.842 116 K CB 1.451 33.937 32.500 -0.023 0.000 1.099 116 K HN 0.568 nan 8.250 nan 0.000 0.438 117 I N 2.396 122.925 120.570 -0.067 0.000 2.404 117 I HA 0.178 4.348 4.170 -0.000 0.000 0.293 117 I C -0.342 175.674 176.117 -0.167 0.000 0.992 117 I CA -0.979 60.261 61.300 -0.100 0.000 1.149 117 I CB 1.900 39.847 38.000 -0.088 0.000 1.315 117 I HN 0.210 nan 8.210 nan 0.000 0.446 118 V N 6.915 126.717 119.914 -0.186 0.000 2.546 118 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 118 V C -0.011 175.857 176.094 -0.377 0.000 1.050 118 V CA -0.526 61.616 62.300 -0.263 0.000 0.981 118 V CB 1.553 33.258 31.823 -0.196 0.000 0.990 118 V HN 0.390 nan 8.190 nan 0.000 0.474 119 V N 5.304 124.854 119.914 -0.607 0.000 2.384 119 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 119 V C -0.127 175.588 176.094 -0.630 0.000 1.020 119 V CA -0.975 60.877 62.300 -0.747 0.000 0.850 119 V CB 1.596 32.627 31.823 -1.320 0.000 0.987 119 V HN 0.830 nan 8.190 nan 0.000 0.436 120 K N 3.685 123.811 120.400 -0.456 0.000 2.240 120 K HA 0.646 4.966 4.320 -0.000 0.000 0.271 120 K C -0.986 175.375 176.600 -0.399 0.000 1.018 120 K CA -0.420 55.650 56.287 -0.361 0.000 0.874 120 K CB 1.926 34.249 32.500 -0.295 0.000 1.098 120 K HN 0.474 nan 8.250 nan 0.000 0.458 121 V N 2.449 122.184 119.914 -0.299 0.000 2.347 121 V HA 0.252 4.372 4.120 -0.000 0.000 0.280 121 V C -0.212 175.714 176.094 -0.280 0.000 1.021 121 V CA -0.705 61.423 62.300 -0.287 0.000 0.847 121 V CB 1.320 33.083 31.823 -0.100 0.000 0.990 121 V HN 0.800 nan 8.190 nan 0.000 0.444 122 S N 6.696 122.148 115.700 -0.413 0.000 2.451 122 S HA 0.751 5.221 4.470 -0.000 0.000 0.301 122 S C -0.781 173.715 174.600 -0.174 0.000 1.116 122 S CA -0.564 57.469 58.200 -0.278 0.000 1.093 122 S CB 0.745 63.743 63.200 -0.335 0.000 1.017 122 S HN 0.545 nan 8.310 nan 0.000 0.482 123 I N 3.334 123.863 120.570 -0.068 0.000 2.436 123 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 123 I C -0.420 175.720 176.117 0.038 0.000 1.010 123 I CA -0.577 60.722 61.300 -0.001 0.000 1.098 123 I CB 1.722 39.749 38.000 0.046 0.000 1.266 123 I HN 0.664 nan 8.210 nan 0.000 0.434 124 D N 4.915 125.355 120.400 0.066 0.000 2.911 124 D HA -0.204 4.436 4.640 -0.000 0.000 0.227 124 D C 1.122 177.450 176.300 0.048 0.000 1.164 124 D CA 1.781 55.819 54.000 0.063 0.000 0.782 124 D CB -0.867 39.969 40.800 0.059 0.000 1.094 124 D HN 1.163 nan 8.370 nan 0.000 0.425 125 G N -1.345 107.488 108.800 0.054 0.000 2.217 125 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.246 125 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.246 125 G C 0.234 175.153 174.900 0.032 0.000 0.990 125 G CA 0.217 45.351 45.100 0.056 0.000 0.627 125 G HN 0.436 nan 8.290 nan 0.000 0.522 126 I N 1.559 122.136 120.570 0.013 0.000 2.321 126 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 126 I C 0.758 176.857 176.117 -0.029 0.000 0.998 126 I CA -0.461 60.837 61.300 -0.003 0.000 1.227 126 I CB 1.741 39.742 38.000 0.002 0.000 1.368 126 I HN 0.171 nan 8.210 nan 0.000 0.466 127 Q N 3.745 123.519 119.800 -0.044 0.000 2.239 127 Q HA 0.021 4.361 4.340 -0.000 0.000 0.286 127 Q C 0.709 176.676 176.000 -0.055 0.000 1.102 127 Q CA 0.379 56.135 55.803 -0.078 0.000 0.936 127 Q CB 0.520 29.213 28.738 -0.074 0.000 1.127 127 Q HN 0.850 nan 8.270 nan 0.000 0.380 128 S N 3.052 118.718 115.700 -0.058 0.000 2.687 128 S HA 0.273 4.743 4.470 -0.000 0.000 0.247 128 S C -0.397 174.196 174.600 -0.011 0.000 1.050 128 S CA -0.471 57.714 58.200 -0.025 0.000 1.063 128 S CB 0.559 63.756 63.200 -0.005 0.000 1.039 128 S HN 0.431 nan 8.310 nan 0.000 0.580 129 L N 1.213 122.423 121.223 -0.023 0.000 2.591 129 L HA 0.792 5.132 4.340 -0.000 0.000 0.257 129 L C -1.512 175.356 176.870 -0.003 0.000 0.935 129 L CA -0.090 54.762 54.840 0.020 0.000 0.873 129 L CB 1.702 43.809 42.059 0.080 0.000 1.397 129 L HN 0.266 nan 8.230 nan 0.000 0.414 130 S N 3.022 118.725 115.700 0.005 0.000 2.536 130 S HA 0.957 5.427 4.470 -0.000 0.000 0.287 130 S C -0.747 173.850 174.600 -0.006 0.000 1.101 130 S CA -0.391 57.753 58.200 -0.094 0.000 0.950 130 S CB 1.480 64.605 63.200 -0.125 0.000 1.056 130 S HN 1.253 nan 8.310 nan 0.000 0.481 131 F N -0.595 119.216 119.950 -0.232 0.000 2.754 131 F HA 0.824 5.351 4.527 -0.000 0.000 0.320 131 F C -1.414 174.211 175.800 -0.291 0.000 1.156 131 F CA -1.081 56.732 58.000 -0.312 0.000 0.950 131 F CB 0.444 39.065 39.000 -0.631 0.000 1.388 131 F HN 0.384 nan 8.300 nan 0.000 0.485 132 D N 0.964 121.364 120.400 0.001 0.000 2.185 132 D HA 0.630 5.270 4.640 -0.000 0.000 0.247 132 D C -1.148 175.169 176.300 0.029 0.000 1.027 132 D CA 0.087 54.054 54.000 -0.055 0.000 0.861 132 D CB 2.505 43.294 40.800 -0.018 0.000 1.202 132 D HN 0.492 nan 8.370 nan 0.000 0.453 133 I N 0.875 121.424 120.570 -0.035 0.000 2.934 133 I HA 0.347 4.517 4.170 -0.000 0.000 0.306 133 I C -0.824 175.294 176.117 0.001 0.000 1.110 133 I CA -0.672 60.640 61.300 0.020 0.000 1.019 133 I CB 2.113 40.111 38.000 -0.003 0.000 1.227 133 I HN 0.433 nan 8.210 nan 0.000 0.434 134 E N 1.898 122.111 120.200 0.022 0.000 2.392 134 E HA 0.676 5.026 4.350 -0.000 0.000 0.279 134 E C -1.582 175.018 176.600 0.001 0.000 0.964 134 E CA -0.811 55.593 56.400 0.008 0.000 0.777 134 E CB 2.184 31.896 29.700 0.020 0.000 1.249 134 E HN 0.413 nan 8.360 nan 0.000 0.449 135 T N 0.101 114.644 114.554 -0.018 0.000 2.900 135 T HA 0.341 4.691 4.350 -0.000 0.000 0.303 135 T C -0.580 174.093 174.700 -0.045 0.000 1.142 135 T CA -0.381 61.693 62.100 -0.043 0.000 1.007 135 T CB 1.124 69.946 68.868 -0.076 0.000 1.156 135 T HN 0.691 nan 8.240 nan 0.000 0.490 136 N N 1.278 119.934 118.700 -0.073 0.000 2.236 136 N HA 0.230 4.970 4.740 -0.000 0.000 0.196 136 N C -0.074 175.324 175.510 -0.186 0.000 1.114 136 N CA -0.421 52.574 53.050 -0.091 0.000 0.859 136 N CB 0.423 38.871 38.487 -0.065 0.000 0.982 136 N HN 0.255 nan 8.380 nan 0.000 0.493 137 K N 0.643 120.934 120.400 -0.182 0.000 2.130 137 K HA 0.269 4.589 4.320 -0.000 0.000 0.268 137 K C 0.206 176.761 176.600 -0.075 0.000 0.983 137 K CA -0.651 55.531 56.287 -0.175 0.000 0.893 137 K CB 1.877 34.284 32.500 -0.155 0.000 1.066 137 K HN -0.048 nan 8.250 nan 0.000 0.450 138 K N 1.018 121.393 120.400 -0.041 0.000 1.991 138 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 138 K C 0.527 177.127 176.600 -0.001 0.000 1.045 138 K CA 1.098 57.379 56.287 -0.010 0.000 0.937 138 K CB 0.147 32.652 32.500 0.008 0.000 0.720 138 K HN 0.373 nan 8.250 nan 0.000 0.438 139 M N 1.646 121.251 119.600 0.008 0.000 2.129 139 M HA 0.250 4.730 4.480 -0.000 0.000 0.348 139 M C -0.872 175.432 176.300 0.007 0.000 1.116 139 M CA -0.449 54.864 55.300 0.021 0.000 1.022 139 M CB 1.406 34.031 32.600 0.043 0.000 1.599 139 M HN -0.107 nan 8.290 nan 0.000 0.449 140 V N 4.218 124.134 119.914 0.003 0.000 2.823 140 V HA 0.618 4.738 4.120 -0.000 0.000 0.312 140 V C 0.112 176.201 176.094 -0.007 0.000 1.072 140 V CA -0.464 61.823 62.300 -0.021 0.000 0.937 140 V CB 2.414 34.207 31.823 -0.050 0.000 1.013 140 V HN 1.010 nan 8.190 nan 0.000 0.430 141 T N 3.647 118.186 114.554 -0.024 0.000 2.900 141 T HA 0.395 4.745 4.350 -0.000 0.000 0.307 141 T C 1.242 175.934 174.700 -0.013 0.000 1.065 141 T CA 0.257 62.352 62.100 -0.009 0.000 1.105 141 T CB 1.310 70.166 68.868 -0.020 0.000 0.979 141 T HN 1.299 nan 8.240 nan 0.000 0.544 142 A N 0.967 123.783 122.820 -0.008 0.000 2.015 142 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 142 A C 2.420 180.056 177.584 0.087 0.000 1.163 142 A CA 1.546 53.482 52.037 -0.168 0.000 0.646 142 A CB -0.955 17.859 19.000 -0.309 0.000 0.806 142 A HN 1.012 nan 8.150 nan 0.000 0.448 143 Q N 0.033 119.871 119.800 0.063 0.000 2.030 143 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 143 Q C 2.053 178.057 176.000 0.008 0.000 0.986 143 Q CA 2.174 57.845 55.803 -0.220 0.000 0.843 143 Q CB -0.279 28.066 28.738 -0.656 0.000 0.904 143 Q HN 0.781 nan 8.270 nan 0.000 0.420 144 E N -0.003 120.166 120.200 -0.052 0.000 2.049 144 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 144 E C 2.055 178.632 176.600 -0.037 0.000 1.007 144 E CA 1.705 57.957 56.400 -0.247 0.000 0.809 144 E CB -0.240 29.096 29.700 -0.607 0.000 0.749 144 E HN 0.511 nan 8.360 nan 0.000 0.450 145 L N 0.604 121.873 121.223 0.076 0.000 2.093 145 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 145 L C 2.489 179.565 176.870 0.343 0.000 1.085 145 L CA 1.189 56.147 54.840 0.197 0.000 0.755 145 L CB -0.523 41.706 42.059 0.283 0.000 0.904 145 L HN 0.221 nan 8.230 nan 0.000 0.435 146 D N -0.210 120.506 120.400 0.525 0.000 2.097 146 D HA -0.282 4.358 4.640 -0.000 0.000 0.195 146 D C 2.087 178.670 176.300 0.471 0.000 0.989 146 D CA 1.410 55.801 54.000 0.651 0.000 0.827 146 D CB -0.123 41.240 40.800 0.939 0.000 0.966 146 D HN 0.323 nan 8.370 nan 0.000 0.456 147 Y N 1.030 121.581 120.300 0.418 0.000 2.145 147 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 147 Y C 2.216 178.319 175.900 0.337 0.000 1.145 147 Y CA 1.974 60.355 58.100 0.470 0.000 1.148 147 Y CB -0.263 38.474 38.460 0.462 0.000 0.981 147 Y HN -0.146 nan 8.280 nan 0.000 0.507 148 K N -0.410 120.090 120.400 0.167 0.000 2.032 148 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 148 K C 2.019 178.663 176.600 0.073 0.000 1.048 148 K CA 1.932 58.267 56.287 0.081 0.000 0.927 148 K CB -0.537 32.053 32.500 0.151 0.000 0.712 148 K HN 0.237 nan 8.250 nan 0.000 0.441 149 V N 0.892 120.891 119.914 0.142 0.000 2.261 149 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 149 V C 2.234 178.373 176.094 0.076 0.000 1.047 149 V CA 1.803 64.233 62.300 0.216 0.000 1.015 149 V CB -0.399 31.526 31.823 0.171 0.000 0.642 149 V HN 0.291 nan 8.190 nan 0.000 0.446 150 R N -0.056 120.393 120.500 -0.084 0.000 2.096 150 R HA -0.205 4.135 4.340 -0.000 0.000 0.235 150 R C 2.367 178.544 176.300 -0.205 0.000 1.127 150 R CA 1.642 57.562 56.100 -0.300 0.000 0.968 150 R CB -0.298 29.706 30.300 -0.493 0.000 0.861 150 R HN 0.408 nan 8.270 nan 0.000 0.440 151 K N 0.239 120.492 120.400 -0.246 0.000 2.057 151 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 151 K C 1.822 178.346 176.600 -0.128 0.000 1.049 151 K CA 1.418 57.564 56.287 -0.234 0.000 0.931 151 K CB -0.451 31.754 32.500 -0.492 0.000 0.714 151 K HN 0.180 nan 8.250 nan 0.000 0.440 152 Y N 0.572 120.728 120.300 -0.239 0.000 2.133 152 Y HA -0.077 4.473 4.550 -0.000 0.000 0.287 152 Y C 1.632 177.313 175.900 -0.364 0.000 1.134 152 Y CA 1.777 59.682 58.100 -0.325 0.000 1.133 152 Y CB -0.067 38.077 38.460 -0.527 0.000 0.987 152 Y HN 0.001 nan 8.280 nan 0.000 0.502 153 L N -0.691 120.457 121.223 -0.124 0.000 2.191 153 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 153 L C 2.261 179.009 176.870 -0.203 0.000 1.103 153 L CA 1.547 56.282 54.840 -0.175 0.000 0.769 153 L CB -0.663 41.292 42.059 -0.173 0.000 0.908 153 L HN 0.283 nan 8.230 nan 0.000 0.438 154 T N -1.052 113.395 114.554 -0.178 0.000 2.698 154 T HA -0.152 4.198 4.350 -0.000 0.000 0.260 154 T C 1.460 176.127 174.700 -0.055 0.000 1.044 154 T CA 1.303 63.364 62.100 -0.065 0.000 1.149 154 T CB -0.137 68.781 68.868 0.082 0.000 0.864 154 T HN 0.276 nan 8.240 nan 0.000 0.419 155 D N 1.307 121.641 120.400 -0.111 0.000 2.116 155 D HA -0.078 4.562 4.640 -0.000 0.000 0.193 155 D C 2.040 178.218 176.300 -0.203 0.000 0.998 155 D CA 1.034 54.954 54.000 -0.134 0.000 0.836 155 D CB -0.276 40.415 40.800 -0.181 0.000 0.951 155 D HN 0.338 nan 8.370 nan 0.000 0.449 156 N N -0.117 118.367 118.700 -0.359 0.000 2.409 156 N HA 0.007 4.747 4.740 -0.000 0.000 0.174 156 N C 1.012 176.412 175.510 -0.185 0.000 1.037 156 N CA 0.469 53.305 53.050 -0.355 0.000 0.898 156 N CB 0.547 38.615 38.487 -0.698 0.000 1.010 156 N HN 0.183 nan 8.380 nan 0.000 0.445 157 K N 0.901 121.223 120.400 -0.129 0.000 2.469 157 K HA 0.159 4.479 4.320 -0.000 0.000 0.204 157 K C -0.431 176.231 176.600 0.103 0.000 1.047 157 K CA -0.074 56.221 56.287 0.013 0.000 1.072 157 K CB 0.992 33.520 32.500 0.047 0.000 0.863 157 K HN -0.053 nan 8.250 nan 0.000 0.530 158 Q N 0.712 120.530 119.800 0.030 0.000 2.451 158 Q HA -0.190 4.150 4.340 -0.000 0.000 0.305 158 Q C 0.837 176.917 176.000 0.133 0.000 1.345 158 Q CA 0.293 56.128 55.803 0.053 0.000 0.854 158 Q CB -1.883 26.859 28.738 0.007 0.000 1.162 158 Q HN 0.300 nan 8.270 nan 0.000 0.440 159 L N -0.904 120.349 121.223 0.049 0.000 2.042 159 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 159 L C 0.173 176.956 176.870 -0.144 0.000 1.076 159 L CA 1.942 56.719 54.840 -0.105 0.000 0.749 159 L CB 0.117 41.813 42.059 -0.605 0.000 0.893 159 L HN 0.369 nan 8.230 nan 0.000 0.432 160 Y N -1.593 118.804 120.300 0.163 0.000 2.605 160 Y HA 0.596 5.146 4.550 -0.000 0.000 0.343 160 Y C 0.222 176.162 175.900 0.067 0.000 1.036 160 Y CA -0.570 57.639 58.100 0.180 0.000 1.065 160 Y CB 1.679 40.297 38.460 0.264 0.000 1.288 160 Y HN 0.008 nan 8.280 nan 0.000 0.481 161 T N -2.190 112.345 114.554 -0.032 0.000 2.739 161 T HA 0.234 4.584 4.350 -0.000 0.000 0.303 161 T C -1.241 172.838 174.700 -1.035 0.000 1.389 161 T CA -1.156 60.570 62.100 -0.624 0.000 1.001 161 T CB 1.478 70.172 68.868 -0.291 0.000 1.436 161 T HN 0.528 nan 8.240 nan 0.000 0.500 162 N N 0.847 118.840 118.700 -1.178 0.000 2.819 162 N HA 0.481 5.221 4.740 -0.000 0.000 0.284 162 N C 0.569 175.907 175.510 -0.286 0.000 1.196 162 N CA 1.291 53.927 53.050 -0.690 0.000 1.114 162 N CB -0.733 37.533 38.487 -0.368 0.000 1.437 162 N HN 1.181 nan 8.380 nan 0.000 0.518 163 G N 2.363 111.041 108.800 -0.203 0.000 2.480 163 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.109 163 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.109 163 G C -3.137 171.735 174.900 -0.047 0.000 1.172 163 G CA -0.563 44.486 45.100 -0.085 0.000 1.091 163 G HN 0.376 nan 8.290 nan 0.000 0.464 164 P HA 0.535 nan 4.420 nan 0.000 0.280 164 P C -0.482 176.813 177.300 -0.009 0.000 1.272 164 P CA -0.074 63.014 63.100 -0.021 0.000 0.819 164 P CB 1.883 33.560 31.700 -0.038 0.000 1.122 165 S N -0.685 115.021 115.700 0.010 0.000 2.578 165 S HA 0.296 4.766 4.470 -0.000 0.000 0.301 165 S C 1.027 175.586 174.600 -0.069 0.000 1.091 165 S CA -0.688 57.546 58.200 0.056 0.000 1.032 165 S CB 0.978 64.324 63.200 0.244 0.000 1.064 165 S HN 0.293 nan 8.310 nan 0.000 0.508 166 K N 0.952 121.239 120.400 -0.189 0.000 2.211 166 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 166 K C -0.450 175.779 176.600 -0.618 0.000 1.050 166 K CA 1.123 57.113 56.287 -0.495 0.000 0.945 166 K CB -0.114 31.899 32.500 -0.813 0.000 0.732 166 K HN 0.615 nan 8.250 nan 0.000 0.451 167 Y N -0.064 120.276 120.300 0.067 0.000 2.387 167 Y HA 0.101 4.651 4.550 -0.000 0.000 0.330 167 Y C 1.264 177.181 175.900 0.028 0.000 1.133 167 Y CA -0.845 57.316 58.100 0.101 0.000 1.152 167 Y CB 1.293 39.878 38.460 0.208 0.000 1.215 167 Y HN -0.164 nan 8.280 nan 0.000 0.466 168 E N 1.010 121.304 120.200 0.157 0.000 2.086 168 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 168 E C 0.219 176.873 176.600 0.090 0.000 0.975 168 E CA 1.188 57.606 56.400 0.029 0.000 0.813 168 E CB 0.205 29.933 29.700 0.048 0.000 0.768 168 E HN 0.748 nan 8.360 nan 0.000 0.457 169 T N -3.297 111.448 114.554 0.318 0.000 2.865 169 T HA 0.810 5.160 4.350 -0.000 0.000 0.294 169 T C -0.060 174.962 174.700 0.537 0.000 1.119 169 T CA -0.533 61.856 62.100 0.482 0.000 1.007 169 T CB 1.922 70.968 68.868 0.296 0.000 1.225 169 T HN 0.190 nan 8.240 nan 0.000 0.515 170 G N 0.526 109.601 108.800 0.458 0.000 2.473 170 G HA2 0.566 4.526 3.960 -0.000 0.000 0.298 170 G HA3 0.566 4.526 3.960 -0.000 0.000 0.298 170 G C -1.842 172.985 174.900 -0.121 0.000 1.575 170 G CA -0.724 44.461 45.100 0.142 0.000 0.846 170 G HN 1.449 nan 8.290 nan 0.000 0.585 171 Y N -0.265 119.696 120.300 -0.565 0.000 2.638 171 Y HA 0.827 5.377 4.550 0.000 0.000 0.335 171 Y C -1.239 174.171 175.900 -0.818 0.000 1.155 171 Y CA -1.735 55.939 58.100 -0.710 0.000 1.046 171 Y CB 1.631 40.000 38.460 -0.152 0.000 1.303 171 Y HN 0.742 nan 8.280 nan 0.000 0.460 172 I N 2.560 122.831 120.570 -0.499 0.000 2.493 172 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 172 I C -1.209 174.792 176.117 -0.194 0.000 0.998 172 I CA -0.903 60.147 61.300 -0.415 0.000 1.137 172 I CB 1.421 39.265 38.000 -0.260 0.000 1.310 172 I HN 0.735 nan 8.210 nan 0.000 0.445 173 K N 7.205 127.404 120.400 -0.335 0.000 2.450 173 K HA 0.384 4.704 4.320 -0.000 0.000 0.257 173 K C -1.789 174.491 176.600 -0.534 0.000 0.953 173 K CA -0.568 55.584 56.287 -0.223 0.000 0.844 173 K CB 1.015 33.549 32.500 0.056 0.000 1.103 173 K HN 0.466 nan 8.250 nan 0.000 0.429 174 F N 4.868 124.485 119.950 -0.555 0.000 2.411 174 F HA 0.368 4.895 4.527 0.000 0.000 0.355 174 F C 0.491 176.069 175.800 -0.370 0.000 1.117 174 F CA -0.608 57.039 58.000 -0.588 0.000 1.139 174 F CB 0.745 39.083 39.000 -1.103 0.000 1.120 174 F HN 0.277 nan 8.300 nan 0.000 0.493 175 I N 6.231 126.765 120.570 -0.059 0.000 2.412 175 I HA 0.282 4.452 4.170 -0.000 0.000 0.279 175 I C -2.354 173.788 176.117 0.043 0.000 1.063 175 I CA -1.961 59.338 61.300 -0.001 0.000 1.193 175 I CB 0.480 38.463 38.000 -0.028 0.000 1.370 175 I HN 0.303 nan 8.210 nan 0.000 0.479 176 P HA 0.253 nan 4.420 nan 0.000 0.276 176 P C 0.413 177.751 177.300 0.064 0.000 1.252 176 P CA -0.634 62.525 63.100 0.097 0.000 0.802 176 P CB 1.377 33.166 31.700 0.149 0.000 1.035 177 K N 1.220 121.649 120.400 0.049 0.000 1.975 177 K HA -0.065 4.255 4.320 -0.000 0.000 0.224 177 K C 0.422 177.044 176.600 0.037 0.000 1.038 177 K CA 1.743 58.050 56.287 0.034 0.000 1.009 177 K CB -0.941 31.574 32.500 0.026 0.000 0.750 177 K HN 0.336 nan 8.250 nan 0.000 0.445 178 N N 0.975 119.697 118.700 0.037 0.000 2.645 178 N HA 0.357 5.097 4.740 -0.000 0.000 0.233 178 N C -1.390 174.146 175.510 0.044 0.000 1.058 178 N CA 0.225 53.296 53.050 0.034 0.000 0.942 178 N CB 0.918 39.420 38.487 0.025 0.000 1.210 178 N HN 0.418 nan 8.380 nan 0.000 0.512 179 K N -1.262 119.170 120.400 0.054 0.000 2.927 179 K HA 0.577 4.897 4.320 -0.000 0.000 0.305 179 K C -0.487 176.167 176.600 0.089 0.000 1.129 179 K CA -0.336 55.991 56.287 0.066 0.000 0.898 179 K CB -0.840 31.707 32.500 0.079 0.000 1.401 179 K HN 0.433 nan 8.250 nan 0.000 0.372 180 E N 0.899 121.156 120.200 0.094 0.000 2.383 180 E HA 0.572 4.922 4.350 -0.000 0.000 0.264 180 E C 0.662 177.387 176.600 0.208 0.000 1.050 180 E CA 0.151 56.621 56.400 0.118 0.000 0.896 180 E CB 0.342 30.099 29.700 0.095 0.000 0.982 180 E HN 1.694 nan 8.360 nan 0.000 0.424 181 S N 0.033 115.852 115.700 0.198 0.000 2.634 181 S HA 0.794 5.264 4.470 -0.000 0.000 0.261 181 S C 0.057 174.890 174.600 0.388 0.000 1.271 181 S CA -0.088 58.256 58.200 0.241 0.000 0.985 181 S CB 0.103 63.370 63.200 0.110 0.000 0.968 181 S HN 1.184 nan 8.310 nan 0.000 0.568 182 F N -2.539 117.490 119.950 0.131 0.000 2.693 182 F HA 0.803 5.330 4.527 0.000 0.000 0.309 182 F C -1.521 174.374 175.800 0.158 0.000 1.129 182 F CA -1.447 56.614 58.000 0.101 0.000 0.948 182 F CB 0.992 39.977 39.000 -0.026 0.000 1.315 182 F HN 0.812 nan 8.300 nan 0.000 0.447 183 W N 0.631 121.945 121.300 0.024 0.000 2.975 183 W HA 0.776 5.436 4.660 -0.000 0.000 0.342 183 W C -2.641 173.976 176.519 0.164 0.000 1.168 183 W CA -2.301 54.998 57.345 -0.077 0.000 1.141 183 W CB 0.955 30.389 29.460 -0.043 0.000 1.445 183 W HN 0.637 nan 8.180 nan 0.000 0.560 184 F N 1.795 121.929 119.950 0.306 0.000 2.493 184 F HA 0.130 4.657 4.527 -0.000 0.000 0.329 184 F C 0.526 176.473 175.800 0.246 0.000 1.126 184 F CA -1.012 57.073 58.000 0.141 0.000 0.937 184 F CB 1.840 41.001 39.000 0.268 0.000 1.146 184 F HN 0.139 nan 8.300 nan 0.000 0.442 185 D N 2.870 123.511 120.400 0.402 0.000 2.389 185 D HA 0.059 4.699 4.640 -0.000 0.000 0.247 185 D C 0.563 177.127 176.300 0.440 0.000 1.128 185 D CA 0.289 54.538 54.000 0.415 0.000 0.884 185 D CB 0.824 41.822 40.800 0.329 0.000 1.194 185 D HN 0.511 nan 8.370 nan 0.000 0.441 186 F N 1.839 121.881 119.950 0.152 0.000 2.558 186 F HA 0.051 4.578 4.527 -0.000 0.000 0.298 186 F C 0.661 176.278 175.800 -0.305 0.000 1.119 186 F CA 0.051 57.959 58.000 -0.153 0.000 1.451 186 F CB 0.323 38.966 39.000 -0.595 0.000 1.091 186 F HN 0.190 nan 8.300 nan 0.000 0.563 187 F N 0.387 120.656 119.950 0.530 0.000 2.522 187 F HA 0.406 4.933 4.527 -0.000 0.000 0.324 187 F C -2.247 173.769 175.800 0.359 0.000 1.077 187 F CA -2.740 55.451 58.000 0.318 0.000 0.944 187 F CB 1.221 40.403 39.000 0.302 0.000 1.175 187 F HN -0.358 nan 8.300 nan 0.000 0.468 188 P HA 0.242 nan 4.420 nan 0.000 0.287 188 P C -1.043 176.126 177.300 -0.219 0.000 1.296 188 P CA -0.580 62.490 63.100 -0.050 0.000 0.811 188 P CB 0.998 32.206 31.700 -0.820 0.000 1.211 189 E N 0.180 120.222 120.200 -0.263 0.000 2.409 189 E HA 0.029 4.379 4.350 -0.000 0.000 0.257 189 E C -1.572 175.053 176.600 0.042 0.000 1.150 189 E CA -1.259 54.990 56.400 -0.252 0.000 0.942 189 E CB -0.544 29.095 29.700 -0.101 0.000 0.979 189 E HN 0.330 nan 8.360 nan 0.000 0.447 190 P HA -0.171 nan 4.420 nan 0.000 0.216 190 P C -0.296 177.128 177.300 0.207 0.000 1.153 190 P CA 1.497 64.672 63.100 0.124 0.000 0.858 190 P CB 0.274 32.016 31.700 0.070 0.000 0.789 191 E N -0.278 120.020 120.200 0.163 0.000 2.141 191 E HA 0.319 4.669 4.350 -0.000 0.000 0.259 191 E C -0.411 176.285 176.600 0.161 0.000 0.883 191 E CA -0.509 55.953 56.400 0.104 0.000 0.744 191 E CB 0.701 30.426 29.700 0.043 0.000 1.150 191 E HN 0.185 nan 8.360 nan 0.000 0.420 192 F N -0.646 119.322 119.950 0.029 0.000 2.691 192 F HA 0.785 5.312 4.527 -0.000 0.000 0.334 192 F C -0.307 175.527 175.800 0.057 0.000 1.107 192 F CA -0.965 57.063 58.000 0.047 0.000 0.991 192 F CB 1.736 40.775 39.000 0.065 0.000 1.400 192 F HN -0.071 nan 8.300 nan 0.000 0.503 193 T N 0.162 114.798 114.554 0.136 0.000 2.893 193 T HA 0.223 4.573 4.350 -0.000 0.000 0.293 193 T C 0.274 175.119 174.700 0.243 0.000 1.027 193 T CA -0.313 61.805 62.100 0.031 0.000 0.988 193 T CB 2.070 70.967 68.868 0.048 0.000 1.043 193 T HN 0.819 nan 8.240 nan 0.000 0.461 194 Q N 1.016 120.916 119.800 0.166 0.000 2.096 194 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 194 Q C 2.290 178.258 176.000 -0.052 0.000 0.982 194 Q CA 1.963 57.882 55.803 0.193 0.000 0.850 194 Q CB -0.051 28.784 28.738 0.161 0.000 0.901 194 Q HN 0.748 nan 8.270 nan 0.000 0.422 195 S N -0.175 115.304 115.700 -0.368 0.000 2.474 195 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 195 S C 1.601 176.128 174.600 -0.122 0.000 0.997 195 S CA 0.794 58.585 58.200 -0.681 0.000 0.949 195 S CB 0.088 62.870 63.200 -0.696 0.000 0.766 195 S HN 0.189 nan 8.310 nan 0.000 0.517 196 K N -0.626 119.768 120.400 -0.011 0.000 2.244 196 K HA 0.107 4.427 4.320 -0.000 0.000 0.200 196 K C 1.823 178.410 176.600 -0.022 0.000 1.052 196 K CA 0.669 56.957 56.287 0.002 0.000 0.980 196 K CB -0.449 32.083 32.500 0.054 0.000 0.838 196 K HN 0.534 nan 8.250 nan 0.000 0.481 197 Y N 2.120 122.423 120.300 0.005 0.000 2.181 197 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 197 Y C 1.687 177.508 175.900 -0.131 0.000 1.146 197 Y CA 1.251 59.341 58.100 -0.017 0.000 1.164 197 Y CB -0.229 38.276 38.460 0.075 0.000 0.982 197 Y HN -0.107 nan 8.280 nan 0.000 0.515 198 L N 0.526 121.718 121.223 -0.050 0.000 2.700 198 L HA -0.149 4.191 4.340 -0.000 0.000 0.240 198 L C 1.820 178.393 176.870 -0.495 0.000 1.162 198 L CA 0.394 55.168 54.840 -0.111 0.000 0.874 198 L CB -0.469 41.812 42.059 0.370 0.000 1.001 198 L HN 0.421 nan 8.230 nan 0.000 0.447 199 M N -0.058 119.110 119.600 -0.721 0.000 2.630 199 M HA -0.086 4.394 4.480 -0.000 0.000 0.254 199 M C 2.013 177.879 176.300 -0.724 0.000 1.092 199 M CA 1.116 55.842 55.300 -0.957 0.000 1.087 199 M CB -0.212 31.988 32.600 -0.667 0.000 1.453 199 M HN 0.384 nan 8.290 nan 0.000 0.509 200 I N -3.168 116.893 120.570 -0.849 0.000 3.083 200 I HA -0.189 3.981 4.170 -0.000 0.000 0.273 200 I C 0.786 176.422 176.117 -0.803 0.000 1.297 200 I CA 1.142 61.882 61.300 -0.934 0.000 1.452 200 I CB -0.668 36.504 38.000 -1.381 0.000 1.078 200 I HN 0.161 nan 8.210 nan 0.000 0.484 201 Y N 0.953 121.038 120.300 -0.357 0.000 2.467 201 Y HA 0.275 4.825 4.550 -0.000 0.000 0.250 201 Y C 2.189 178.061 175.900 -0.047 0.000 1.155 201 Y CA -0.746 57.268 58.100 -0.143 0.000 1.249 201 Y CB -0.324 38.141 38.460 0.009 0.000 1.146 201 Y HN 0.079 nan 8.280 nan 0.000 0.524 202 K N 1.144 121.521 120.400 -0.038 0.000 2.147 202 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 202 K C 1.354 177.988 176.600 0.057 0.000 1.049 202 K CA 1.870 58.181 56.287 0.040 0.000 0.936 202 K CB -0.003 32.418 32.500 -0.131 0.000 0.722 202 K HN 0.363 nan 8.250 nan 0.000 0.446 203 D N -0.268 120.130 120.400 -0.005 0.000 2.310 203 D HA -0.197 4.443 4.640 -0.000 0.000 0.212 203 D C 0.358 176.682 176.300 0.041 0.000 0.965 203 D CA 0.829 54.827 54.000 -0.005 0.000 0.879 203 D CB -0.537 40.220 40.800 -0.070 0.000 0.921 203 D HN 0.270 nan 8.370 nan 0.000 0.510 204 N N -0.484 118.264 118.700 0.080 0.000 2.741 204 N HA -0.258 4.482 4.740 -0.000 0.000 0.251 204 N C -0.929 174.619 175.510 0.063 0.000 1.112 204 N CA 0.950 54.056 53.050 0.093 0.000 0.750 204 N CB -1.191 37.376 38.487 0.132 0.000 1.119 204 N HN 0.357 nan 8.380 nan 0.000 0.561 205 E N 0.459 120.669 120.200 0.016 0.000 2.652 205 E HA 0.079 4.429 4.350 -0.000 0.000 0.255 205 E C -0.069 176.538 176.600 0.011 0.000 0.952 205 E CA 1.012 57.382 56.400 -0.050 0.000 0.947 205 E CB 0.310 29.869 29.700 -0.235 0.000 0.912 205 E HN 0.320 nan 8.360 nan 0.000 0.489 206 T N 2.803 117.370 114.554 0.022 0.000 2.861 206 T HA 0.625 4.975 4.350 -0.000 0.000 0.287 206 T C -0.237 174.497 174.700 0.057 0.000 1.003 206 T CA -0.973 61.153 62.100 0.044 0.000 0.977 206 T CB 0.540 69.442 68.868 0.056 0.000 0.996 206 T HN 0.314 nan 8.240 nan 0.000 0.448 207 L N 1.911 123.175 121.223 0.068 0.000 2.313 207 L HA 0.552 4.892 4.340 -0.000 0.000 0.268 207 L C 0.171 177.077 176.870 0.060 0.000 1.010 207 L CA -1.212 53.681 54.840 0.088 0.000 0.814 207 L CB 1.692 43.829 42.059 0.130 0.000 1.304 207 L HN 0.763 nan 8.230 nan 0.000 0.441 208 D N 0.311 120.745 120.400 0.057 0.000 2.339 208 D HA 0.018 4.658 4.640 -0.000 0.000 0.241 208 D C 0.993 177.311 176.300 0.030 0.000 1.183 208 D CA -0.077 53.946 54.000 0.038 0.000 0.859 208 D CB 1.457 42.278 40.800 0.034 0.000 1.067 208 D HN 0.599 nan 8.370 nan 0.000 0.484 209 S N 3.161 118.871 115.700 0.018 0.000 2.537 209 S HA -0.206 4.264 4.470 -0.000 0.000 0.240 209 S C 1.318 175.919 174.600 0.001 0.000 0.981 209 S CA 0.778 58.982 58.200 0.007 0.000 0.948 209 S CB -0.034 63.161 63.200 -0.009 0.000 0.759 209 S HN 0.526 nan 8.310 nan 0.000 0.531 210 N N 1.052 119.755 118.700 0.004 0.000 2.388 210 N HA 0.022 4.762 4.740 -0.000 0.000 0.176 210 N C 1.202 176.711 175.510 -0.001 0.000 1.062 210 N CA 1.141 54.191 53.050 -0.001 0.000 0.895 210 N CB 0.376 38.864 38.487 0.002 0.000 1.018 210 N HN 0.573 nan 8.380 nan 0.000 0.456 211 T N -3.089 111.469 114.554 0.007 0.000 3.231 211 T HA 0.396 4.746 4.350 -0.000 0.000 0.292 211 T C -0.321 174.386 174.700 0.010 0.000 1.001 211 T CA -0.564 61.539 62.100 0.006 0.000 0.920 211 T CB -0.166 68.710 68.868 0.013 0.000 1.140 211 T HN -0.136 nan 8.240 nan 0.000 0.525 212 S N 1.411 117.118 115.700 0.012 0.000 2.549 212 S HA 0.660 5.130 4.470 -0.000 0.000 0.297 212 S C -0.644 173.945 174.600 -0.017 0.000 1.115 212 S CA -0.751 57.461 58.200 0.020 0.000 1.059 212 S CB 2.008 65.244 63.200 0.061 0.000 1.046 212 S HN 0.509 nan 8.310 nan 0.000 0.506 213 Q N 1.012 120.789 119.800 -0.038 0.000 2.351 213 Q HA 0.685 5.025 4.340 -0.000 0.000 0.273 213 Q C -1.156 174.747 176.000 -0.161 0.000 1.077 213 Q CA -0.524 55.220 55.803 -0.098 0.000 0.843 213 Q CB 2.026 30.708 28.738 -0.093 0.000 1.367 213 Q HN 0.585 nan 8.270 nan 0.000 0.449 214 I N 1.130 121.553 120.570 -0.244 0.000 2.533 214 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 214 I C -0.844 175.045 176.117 -0.381 0.000 1.056 214 I CA -0.561 60.512 61.300 -0.378 0.000 1.057 214 I CB 2.114 39.853 38.000 -0.435 0.000 1.240 214 I HN 0.500 nan 8.210 nan 0.000 0.423 215 E N 5.007 124.969 120.200 -0.396 0.000 2.266 215 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 215 E C -1.487 174.794 176.600 -0.531 0.000 0.879 215 E CA -0.858 55.281 56.400 -0.435 0.000 0.762 215 E CB 3.550 33.073 29.700 -0.295 0.000 1.199 215 E HN 0.183 nan 8.360 nan 0.000 0.422 216 V N 2.865 122.370 119.914 -0.682 0.000 2.531 216 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 216 V C -1.498 174.067 176.094 -0.881 0.000 1.034 216 V CA -0.792 61.129 62.300 -0.631 0.000 0.865 216 V CB 0.979 32.613 31.823 -0.316 0.000 0.995 216 V HN 0.587 nan 8.190 nan 0.000 0.424 217 Y N 5.268 125.146 120.300 -0.703 0.000 2.328 217 Y HA 0.755 5.305 4.550 0.000 0.000 0.336 217 Y C -0.063 175.576 175.900 -0.436 0.000 0.960 217 Y CA -0.612 57.138 58.100 -0.582 0.000 1.134 217 Y CB 1.594 39.592 38.460 -0.770 0.000 1.166 217 Y HN 0.414 nan 8.280 nan 0.000 0.464 218 L N 2.584 123.726 121.223 -0.134 0.000 2.333 218 L HA 0.859 5.199 4.340 -0.000 0.000 0.263 218 L C -0.288 176.635 176.870 0.089 0.000 1.014 218 L CA -0.985 53.827 54.840 -0.047 0.000 0.820 218 L CB 2.741 44.636 42.059 -0.275 0.000 1.352 218 L HN 0.662 nan 8.230 nan 0.000 0.421 219 T N -2.583 112.094 114.554 0.205 0.000 2.909 219 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 219 T C -0.378 174.479 174.700 0.262 0.000 1.073 219 T CA -0.572 61.645 62.100 0.195 0.000 0.999 219 T CB 1.998 70.953 68.868 0.144 0.000 1.098 219 T HN 0.735 nan 8.240 nan 0.000 0.477 220 T N 0.000 114.659 114.554 0.175 0.000 3.816 220 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 220 T CA 0.000 62.159 62.100 0.098 0.000 1.349 220 T CB 0.000 68.893 68.868 0.042 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658