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_A 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 0.000 175.939 176.300 -0.601 0.000 2.045 3 D CA 0.000 53.759 54.000 -0.401 0.000 0.868 3 D CB 0.000 40.603 40.800 -0.328 0.000 0.688 4 P HA 0.382 nan 4.420 nan 0.000 0.277 4 P C -0.910 175.981 177.300 -0.682 0.000 1.240 4 P CA -0.203 62.202 63.100 -1.158 0.000 0.798 4 P CB 0.353 30.722 31.700 -2.217 0.000 0.979 5 D N 1.519 121.670 120.400 -0.415 0.000 2.210 5 D HA 0.272 4.912 4.640 0.000 0.000 0.249 5 D C -1.791 174.368 176.300 -0.234 0.000 1.062 5 D CA -1.712 52.135 54.000 -0.256 0.000 0.891 5 D CB 0.296 41.010 40.800 -0.143 0.000 1.186 5 D HN 0.198 nan 8.370 nan 0.000 0.432 6 P HA -0.195 nan 4.420 nan 0.000 0.217 6 P C 1.817 179.085 177.300 -0.055 0.000 1.148 6 P CA 2.187 65.228 63.100 -0.098 0.000 0.834 6 P CB 0.169 31.836 31.700 -0.054 0.000 0.783 7 S N -0.605 115.068 115.700 -0.046 0.000 2.447 7 S HA -0.186 4.284 4.470 0.000 0.000 0.233 7 S C 1.753 176.362 174.600 0.014 0.000 1.006 7 S CA 0.808 59.004 58.200 -0.007 0.000 0.957 7 S CB -1.129 62.068 63.200 -0.005 0.000 0.773 7 S HN 0.379 nan 8.310 nan 0.000 0.507 8 Q N 0.670 120.457 119.800 -0.021 0.000 2.398 8 Q HA 0.317 4.657 4.340 0.000 0.000 0.204 8 Q C 0.249 176.255 176.000 0.011 0.000 0.932 8 Q CA 0.083 55.896 55.803 0.016 0.000 0.916 8 Q CB -0.340 28.404 28.738 0.009 0.000 1.024 8 Q HN 0.474 nan 8.270 nan 0.000 0.504 9 L N 2.221 123.428 121.223 -0.027 0.000 2.416 9 L HA 0.153 4.493 4.340 0.000 0.000 0.272 9 L C 0.089 177.050 176.870 0.152 0.000 1.161 9 L CA -0.265 54.584 54.840 0.015 0.000 0.845 9 L CB 0.326 42.406 42.059 0.035 0.000 1.119 9 L HN 0.217 nan 8.230 nan 0.000 0.464 10 H N 2.462 121.669 119.070 0.229 0.000 2.652 10 H HA 0.252 4.808 4.556 0.000 0.000 0.349 10 H C -0.329 175.098 175.328 0.165 0.000 1.099 10 H CA -0.710 55.457 56.048 0.198 0.000 1.417 10 H CB 0.772 30.678 29.762 0.241 0.000 1.457 10 H HN 0.436 nan 8.280 nan 0.000 0.568 11 R N 1.187 121.796 120.500 0.183 0.000 2.254 11 R HA 0.032 4.372 4.340 0.000 0.000 0.318 11 R C 1.148 177.359 176.300 -0.148 0.000 1.031 11 R CA -0.172 55.932 56.100 0.007 0.000 0.905 11 R CB 1.236 31.542 30.300 0.009 0.000 1.050 11 R HN 0.731 nan 8.270 nan 0.000 0.456 12 S N 1.503 116.907 115.700 -0.493 0.000 2.399 12 S HA -0.180 4.290 4.470 0.000 0.000 0.231 12 S C 1.815 176.265 174.600 -0.250 0.000 1.022 12 S CA 1.631 59.441 58.200 -0.649 0.000 0.983 12 S CB -0.106 62.359 63.200 -1.225 0.000 0.803 12 S HN 0.692 nan 8.310 nan 0.000 0.480 13 S N 1.356 116.952 115.700 -0.174 0.000 2.423 13 S HA 0.061 4.531 4.470 0.000 0.000 0.231 13 S C 1.664 176.239 174.600 -0.042 0.000 1.014 13 S CA 0.747 58.896 58.200 -0.085 0.000 0.965 13 S CB -0.619 62.542 63.200 -0.064 0.000 0.785 13 S HN 0.391 nan 8.310 nan 0.000 0.495 14 L N 1.650 122.850 121.223 -0.037 0.000 2.313 14 L HA 0.290 4.631 4.340 0.000 0.000 0.214 14 L C 0.593 177.472 176.870 0.016 0.000 1.119 14 L CA 0.307 55.145 54.840 -0.004 0.000 0.809 14 L CB -0.749 41.312 42.059 0.003 0.000 0.933 14 L HN 0.193 nan 8.230 nan 0.000 0.449 15 V N 2.064 121.983 119.914 0.009 0.000 2.555 15 V HA 0.120 4.240 4.120 0.000 0.000 0.286 15 V C 0.340 176.498 176.094 0.107 0.000 1.044 15 V CA -0.678 61.660 62.300 0.064 0.000 1.026 15 V CB 0.629 32.470 31.823 0.030 0.000 0.981 15 V HN 0.234 nan 8.190 nan 0.000 0.480 16 K N 4.290 124.791 120.400 0.168 0.000 2.235 16 K HA 0.464 4.785 4.320 0.000 0.000 0.266 16 K C -0.159 176.573 176.600 0.219 0.000 0.980 16 K CA -0.797 55.577 56.287 0.145 0.000 0.849 16 K CB 0.971 33.530 32.500 0.098 0.000 1.098 16 K HN 0.611 nan 8.250 nan 0.000 0.445 17 N N 0.919 119.727 118.700 0.180 0.000 2.869 17 N HA -0.150 4.590 4.740 0.000 0.000 0.249 17 N C 0.387 176.100 175.510 0.339 0.000 1.104 17 N CA 0.270 53.442 53.050 0.203 0.000 0.760 17 N CB -1.224 37.327 38.487 0.106 0.000 1.108 17 N HN 0.587 nan 8.380 nan 0.000 0.555 18 L N 1.149 122.541 121.223 0.282 0.000 2.261 18 L HA -0.161 4.179 4.340 0.000 0.000 0.216 18 L C 2.068 179.076 176.870 0.229 0.000 1.114 18 L CA 2.042 57.026 54.840 0.239 0.000 0.777 18 L CB -0.290 41.867 42.059 0.164 0.000 0.910 18 L HN 0.318 nan 8.230 nan 0.000 0.440 19 Q N -1.514 118.434 119.800 0.245 0.000 2.291 19 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 19 Q C 1.746 178.021 176.000 0.458 0.000 0.976 19 Q CA 1.467 57.444 55.803 0.290 0.000 0.875 19 Q CB -0.600 28.351 28.738 0.355 0.000 0.927 19 Q HN 0.405 nan 8.270 nan 0.000 0.450 20 N N 0.088 119.045 118.700 0.429 0.000 2.309 20 N HA -0.039 4.701 4.740 0.000 0.000 0.182 20 N C 1.182 176.896 175.510 0.340 0.000 1.018 20 N CA 0.808 54.111 53.050 0.423 0.000 0.876 20 N CB 0.071 38.747 38.487 0.315 0.000 0.972 20 N HN 0.271 nan 8.380 nan 0.000 0.434 21 I N -0.461 120.230 120.570 0.201 0.000 2.400 21 I HA -0.173 3.998 4.170 0.000 0.000 0.248 21 I C 1.987 178.021 176.117 -0.139 0.000 1.109 21 I CA 0.540 61.797 61.300 -0.072 0.000 1.425 21 I CB -0.919 36.818 38.000 -0.438 0.000 1.094 21 I HN 0.094 nan 8.210 nan 0.000 0.425 22 Y N 2.150 122.298 120.300 -0.253 0.000 2.081 22 Y HA -0.298 4.252 4.550 0.000 0.000 0.280 22 Y C 2.348 178.165 175.900 -0.138 0.000 1.163 22 Y CA 1.761 59.732 58.100 -0.215 0.000 1.135 22 Y CB -1.020 37.283 38.460 -0.262 0.000 0.970 22 Y HN 0.019 nan 8.280 nan 0.000 0.498 23 F N -0.296 119.565 119.950 -0.149 0.000 2.269 23 F HA -0.192 4.335 4.527 0.000 0.000 0.301 23 F C 2.316 178.042 175.800 -0.123 0.000 1.082 23 F CA 0.947 58.818 58.000 -0.215 0.000 1.360 23 F CB -0.418 38.573 39.000 -0.015 0.000 1.041 23 F HN 0.103 nan 8.300 nan 0.000 0.512 24 L N -1.495 119.752 121.223 0.041 0.000 2.056 24 L HA -0.228 4.112 4.340 0.000 0.000 0.207 24 L C 1.618 178.361 176.870 -0.211 0.000 1.078 24 L CA 1.655 56.425 54.840 -0.116 0.000 0.749 24 L CB -0.541 41.355 42.059 -0.272 0.000 0.901 24 L HN 0.195 nan 8.230 nan 0.000 0.433 25 Y N -1.959 118.426 120.300 0.142 0.000 2.458 25 Y HA 0.035 4.585 4.550 0.000 0.000 0.256 25 Y C 2.336 178.324 175.900 0.148 0.000 1.159 25 Y CA -0.086 58.164 58.100 0.251 0.000 1.261 25 Y CB 0.332 38.934 38.460 0.236 0.000 1.119 25 Y HN 0.108 nan 8.280 nan 0.000 0.524 26 E N 0.701 120.931 120.200 0.050 0.000 2.307 26 E HA 0.087 4.437 4.350 0.000 0.000 0.195 26 E C 1.117 177.746 176.600 0.047 0.000 0.975 26 E CA 0.231 56.588 56.400 -0.072 0.000 0.878 26 E CB 0.191 29.537 29.700 -0.589 0.000 0.845 26 E HN 0.391 nan 8.360 nan 0.000 0.488 27 G N 0.711 109.560 108.800 0.082 0.000 2.580 27 G HA2 0.126 4.086 3.960 0.000 0.000 0.278 27 G HA3 0.126 4.086 3.960 0.000 0.000 0.278 27 G C -0.394 174.600 174.900 0.156 0.000 1.212 27 G CA -0.515 44.654 45.100 0.117 0.000 0.939 27 G HN 0.007 nan 8.290 nan 0.000 0.513 28 D N 0.836 121.288 120.400 0.087 0.000 2.372 28 D HA 0.291 4.931 4.640 0.000 0.000 0.243 28 D C -1.524 174.685 176.300 -0.152 0.000 1.121 28 D CA -0.405 53.604 54.000 0.015 0.000 0.898 28 D CB 1.345 42.147 40.800 0.004 0.000 1.202 28 D HN 0.104 nan 8.370 nan 0.000 0.428 29 P HA 0.149 nan 4.420 nan 0.000 0.280 29 P C -0.653 176.377 177.300 -0.449 0.000 1.272 29 P CA -0.681 62.047 63.100 -0.619 0.000 0.819 29 P CB 0.902 31.919 31.700 -1.138 0.000 1.122 30 V N 0.514 120.175 119.914 -0.420 0.000 2.432 30 V HA 0.571 4.691 4.120 0.000 0.000 0.275 30 V C -0.449 175.356 176.094 -0.482 0.000 1.043 30 V CA 0.202 62.328 62.300 -0.291 0.000 0.925 30 V CB 0.305 32.019 31.823 -0.183 0.000 0.985 30 V HN 0.887 nan 8.190 nan 0.000 0.466 31 T N 2.719 116.932 114.554 -0.569 0.000 2.916 31 T HA 0.743 5.094 4.350 0.000 0.000 0.298 31 T C -0.994 173.305 174.700 -0.668 0.000 1.031 31 T CA -0.567 61.220 62.100 -0.521 0.000 0.993 31 T CB 1.394 70.001 68.868 -0.435 0.000 1.045 31 T HN 0.909 nan 8.240 nan 0.000 0.454 32 H N 0.213 119.244 119.070 -0.066 0.000 2.974 32 H HA 0.545 5.101 4.556 0.000 0.000 0.366 32 H C -0.973 174.361 175.328 0.009 0.000 1.155 32 H CA -0.869 55.158 56.048 -0.036 0.000 1.186 32 H CB 1.895 31.611 29.762 -0.077 0.000 1.799 32 H HN 0.677 nan 8.280 nan 0.000 0.541 33 E N 1.783 122.079 120.200 0.160 0.000 2.222 33 E HA 0.235 4.585 4.350 0.000 0.000 0.267 33 E C -0.577 176.076 176.600 0.089 0.000 0.884 33 E CA -1.024 55.494 56.400 0.197 0.000 0.764 33 E CB 2.261 32.098 29.700 0.229 0.000 1.169 33 E HN 0.616 nan 8.360 nan 0.000 0.413 34 N N 0.874 119.590 118.700 0.027 0.000 2.681 34 N HA -0.167 4.574 4.740 0.000 0.000 0.259 34 N C -1.249 174.201 175.510 -0.100 0.000 1.066 34 N CA 0.771 53.622 53.050 -0.333 0.000 0.717 34 N CB -1.132 36.964 38.487 -0.651 0.000 0.885 34 N HN 0.436 nan 8.380 nan 0.000 0.547 35 V N -1.982 117.934 119.914 0.003 0.000 2.864 35 V HA 0.759 4.879 4.120 0.000 0.000 0.314 35 V C 0.291 176.515 176.094 0.216 0.000 1.073 35 V CA -1.023 61.322 62.300 0.075 0.000 0.956 35 V CB 2.287 34.130 31.823 0.033 0.000 1.023 35 V HN 0.278 nan 8.190 nan 0.000 0.435 36 K N 1.525 122.070 120.400 0.242 0.000 2.316 36 K HA 0.606 4.927 4.320 0.000 0.000 0.251 36 K C 0.116 176.740 176.600 0.040 0.000 0.934 36 K CA -0.303 56.106 56.287 0.205 0.000 0.802 36 K CB 1.984 34.529 32.500 0.074 0.000 1.171 36 K HN 1.179 nan 8.250 nan 0.000 0.426 37 S N 2.015 117.564 115.700 -0.252 0.000 2.537 37 S HA 0.006 4.476 4.470 0.000 0.000 0.286 37 S C 0.618 175.003 174.600 -0.359 0.000 1.299 37 S CA -0.499 57.241 58.200 -0.766 0.000 1.067 37 S CB 1.187 64.048 63.200 -0.565 0.000 0.864 37 S HN 0.463 nan 8.310 nan 0.000 0.494 38 V N 2.608 122.315 119.914 -0.346 0.000 3.660 38 V HA 0.267 4.387 4.120 0.000 0.000 0.276 38 V C 0.272 176.276 176.094 -0.150 0.000 1.317 38 V CA 1.154 63.349 62.300 -0.175 0.000 1.097 38 V CB -0.253 31.500 31.823 -0.116 0.000 0.863 38 V HN 1.058 nan 8.190 nan 0.000 0.438 39 D N -1.461 118.825 120.400 -0.190 0.000 3.213 39 D HA 0.330 4.970 4.640 0.000 0.000 0.357 39 D C -1.316 174.892 176.300 -0.152 0.000 1.446 39 D CA -0.317 53.600 54.000 -0.138 0.000 0.893 39 D CB 1.185 41.921 40.800 -0.106 0.000 1.466 39 D HN 0.083 nan 8.370 nan 0.000 0.541 40 Q N 0.257 119.986 119.800 -0.119 0.000 2.616 40 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 40 Q C -1.351 174.587 176.000 -0.104 0.000 0.975 40 Q CA -0.475 55.258 55.803 -0.117 0.000 0.976 40 Q CB 1.252 29.929 28.738 -0.102 0.000 1.594 40 Q HN 0.377 nan 8.270 nan 0.000 0.425 41 L N 3.516 124.667 121.223 -0.119 0.000 2.187 41 L HA 0.459 4.799 4.340 0.000 0.000 0.197 41 L C -0.224 176.571 176.870 -0.125 0.000 1.090 41 L CA 1.165 55.939 54.840 -0.111 0.000 0.781 41 L CB 0.284 42.276 42.059 -0.112 0.000 0.956 41 L HN 0.667 nan 8.230 nan 0.000 0.463 42 L N -1.077 120.029 121.223 -0.196 0.000 2.365 42 L HA 0.282 4.622 4.340 0.000 0.000 0.267 42 L C 1.558 178.289 176.870 -0.232 0.000 1.033 42 L CA -0.463 54.236 54.840 -0.234 0.000 0.802 42 L CB 1.524 43.344 42.059 -0.399 0.000 1.267 42 L HN -0.069 nan 8.230 nan 0.000 0.457 43 S N -0.901 114.719 115.700 -0.133 0.000 2.500 43 S HA -0.126 4.344 4.470 0.000 0.000 0.239 43 S C 1.115 175.717 174.600 0.003 0.000 0.989 43 S CA 0.843 59.019 58.200 -0.040 0.000 0.951 43 S CB -0.458 62.760 63.200 0.030 0.000 0.759 43 S HN 0.682 nan 8.310 nan 0.000 0.523 44 H N 0.195 119.276 119.070 0.018 0.000 2.592 44 H HA 0.368 4.924 4.556 0.000 0.000 0.279 44 H C -0.654 174.694 175.328 0.033 0.000 1.089 44 H CA -0.286 55.782 56.048 0.033 0.000 1.150 44 H CB -0.106 29.680 29.762 0.040 0.000 1.575 44 H HN 0.440 nan 8.280 nan 0.000 0.547 45 D N 0.675 120.992 120.400 -0.139 0.000 2.533 45 D HA 0.580 5.220 4.640 0.000 0.000 0.247 45 D C -0.612 175.651 176.300 -0.061 0.000 1.056 45 D CA -0.864 53.093 54.000 -0.072 0.000 1.054 45 D CB 1.940 42.649 40.800 -0.152 0.000 1.400 45 D HN 0.116 nan 8.370 nan 0.000 0.533 46 L N -0.482 120.714 121.223 -0.046 0.000 2.409 46 L HA 0.552 4.892 4.340 0.000 0.000 0.262 46 L C -0.928 175.856 176.870 -0.142 0.000 0.992 46 L CA -1.020 53.755 54.840 -0.109 0.000 0.817 46 L CB 2.167 44.186 42.059 -0.066 0.000 1.350 46 L HN 0.405 nan 8.230 nan 0.000 0.411 47 I N 1.494 121.900 120.570 -0.274 0.000 2.433 47 I HA 0.414 4.584 4.170 0.000 0.000 0.292 47 I C -1.276 174.621 176.117 -0.367 0.000 1.001 47 I CA -0.458 60.720 61.300 -0.203 0.000 1.119 47 I CB 1.727 39.641 38.000 -0.143 0.000 1.289 47 I HN 0.359 nan 8.210 nan 0.000 0.438 48 Y N 3.429 123.677 120.300 -0.087 0.000 2.429 48 Y HA 0.342 4.892 4.550 0.000 0.000 0.342 48 Y C 0.075 175.924 175.900 -0.085 0.000 1.004 48 Y CA -0.759 57.286 58.100 -0.091 0.000 1.075 48 Y CB 1.476 39.861 38.460 -0.123 0.000 1.214 48 Y HN 0.434 nan 8.280 nan 0.000 0.455 49 N N 2.269 121.006 118.700 0.061 0.000 3.083 49 N HA 0.372 5.112 4.740 0.000 0.000 0.260 49 N C -1.427 174.082 175.510 -0.000 0.000 1.163 49 N CA -0.340 52.723 53.050 0.021 0.000 1.060 49 N CB 0.465 38.952 38.487 -0.001 0.000 1.345 49 N HN 0.333 nan 8.380 nan 0.000 0.515 50 V N -1.740 118.163 119.914 -0.019 0.000 2.914 50 V HA 0.686 4.806 4.120 0.000 0.000 0.314 50 V C 0.021 176.107 176.094 -0.015 0.000 1.084 50 V CA -0.742 61.471 62.300 -0.145 0.000 0.963 50 V CB 1.988 33.425 31.823 -0.644 0.000 1.025 50 V HN 0.108 nan 8.190 nan 0.000 0.432 51 S N 0.841 116.505 115.700 -0.060 0.000 2.689 51 S HA 1.029 5.500 4.470 0.000 0.000 0.306 51 S C 0.128 174.449 174.600 -0.465 0.000 1.104 51 S CA -0.043 58.005 58.200 -0.255 0.000 0.973 51 S CB 1.759 64.861 63.200 -0.163 0.000 1.121 51 S HN 1.691 nan 8.310 nan 0.000 0.523 52 G N 0.779 109.052 108.800 -0.878 0.000 2.506 52 G HA2 0.548 4.508 3.960 0.000 0.000 0.292 52 G HA3 0.548 4.508 3.960 0.000 0.000 0.292 52 G C -3.508 171.098 174.900 -0.490 0.000 1.425 52 G CA -0.890 43.800 45.100 -0.684 0.000 0.788 52 G HN 0.437 nan 8.290 nan 0.000 0.490 53 P HA 0.224 nan 4.420 nan 0.000 0.271 53 P C -0.151 177.122 177.300 -0.046 0.000 1.220 53 P CA 0.212 63.246 63.100 -0.111 0.000 0.768 53 P CB 0.880 32.551 31.700 -0.048 0.000 0.848 54 N N -0.239 118.427 118.700 -0.055 0.000 2.997 54 N HA -0.179 4.561 4.740 0.000 0.000 0.214 54 N C -0.312 175.297 175.510 0.165 0.000 0.904 54 N CA 1.349 54.388 53.050 -0.019 0.000 1.021 54 N CB -2.045 36.382 38.487 -0.099 0.000 1.040 54 N HN 0.753 nan 8.380 nan 0.000 0.573 55 Y N -2.238 118.091 120.300 0.049 0.000 2.521 55 Y HA 0.650 5.200 4.550 0.000 0.000 0.332 55 Y C -0.862 175.060 175.900 0.036 0.000 1.121 55 Y CA -1.050 57.093 58.100 0.071 0.000 1.037 55 Y CB 0.938 39.484 38.460 0.144 0.000 1.330 55 Y HN -0.228 nan 8.280 nan 0.000 0.452 56 D N 1.838 122.332 120.400 0.157 0.000 2.500 56 D HA 0.190 4.830 4.640 0.000 0.000 0.217 56 D C -0.566 175.807 176.300 0.122 0.000 1.159 56 D CA 0.231 54.269 54.000 0.062 0.000 0.828 56 D CB 0.915 41.725 40.800 0.016 0.000 1.039 56 D HN 0.502 nan 8.370 nan 0.000 0.512 57 K N 0.877 121.406 120.400 0.216 0.000 2.523 57 K HA 0.474 4.794 4.320 0.000 0.000 0.257 57 K C -1.722 174.933 176.600 0.092 0.000 0.932 57 K CA -0.835 55.523 56.287 0.119 0.000 0.812 57 K CB 3.090 35.618 32.500 0.047 0.000 1.326 57 K HN -0.122 nan 8.250 nan 0.000 0.433 58 L N 2.230 123.464 121.223 0.018 0.000 2.438 58 L HA 0.496 4.836 4.340 0.000 0.000 0.270 58 L C -1.434 175.404 176.870 -0.054 0.000 0.972 58 L CA -0.294 54.480 54.840 -0.109 0.000 0.831 58 L CB 1.660 43.629 42.059 -0.150 0.000 1.273 58 L HN 0.557 nan 8.230 nan 0.000 0.405 59 K N 2.744 123.054 120.400 -0.149 0.000 2.292 59 K HA 0.656 4.976 4.320 0.000 0.000 0.257 59 K C -1.227 175.280 176.600 -0.155 0.000 0.940 59 K CA -0.402 55.812 56.287 -0.122 0.000 0.811 59 K CB 1.731 34.132 32.500 -0.164 0.000 1.120 59 K HN 0.692 nan 8.250 nan 0.000 0.428 60 T N 2.546 117.062 114.554 -0.064 0.000 2.807 60 T HA 0.254 4.604 4.350 0.000 0.000 0.279 60 T C -1.230 173.442 174.700 -0.046 0.000 0.993 60 T CA -0.587 61.468 62.100 -0.074 0.000 0.970 60 T CB 1.098 69.961 68.868 -0.007 0.000 0.950 60 T HN 0.672 nan 8.240 nan 0.000 0.441 61 E N 4.251 124.411 120.200 -0.067 0.000 2.134 61 E HA 0.472 4.822 4.350 0.000 0.000 0.278 61 E C -0.413 176.297 176.600 0.183 0.000 0.959 61 E CA -0.453 55.990 56.400 0.072 0.000 0.783 61 E CB 0.995 30.711 29.700 0.026 0.000 1.095 61 E HN 0.564 nan 8.360 nan 0.000 0.399 62 L N 2.542 123.892 121.223 0.211 0.000 2.397 62 L HA 0.329 4.669 4.340 0.000 0.000 0.266 62 L C 1.820 178.783 176.870 0.155 0.000 1.040 62 L CA -0.849 54.096 54.840 0.176 0.000 0.800 62 L CB 0.372 42.533 42.059 0.171 0.000 1.324 62 L HN 0.445 nan 8.230 nan 0.000 0.469 63 K N 0.439 120.902 120.400 0.106 0.000 2.001 63 K HA -0.149 4.171 4.320 0.000 0.000 0.214 63 K C 0.246 176.845 176.600 -0.001 0.000 1.050 63 K CA 1.957 58.269 56.287 0.041 0.000 0.934 63 K CB -0.056 32.468 32.500 0.040 0.000 0.718 63 K HN 0.870 nan 8.250 nan 0.000 0.443 64 N N -3.045 115.688 118.700 0.056 0.000 3.439 64 N HA -0.016 4.724 4.740 0.000 0.000 0.313 64 N C 0.611 176.201 175.510 0.134 0.000 1.598 64 N CA -0.574 52.509 53.050 0.056 0.000 0.830 64 N CB 0.534 39.034 38.487 0.022 0.000 1.849 64 N HN -0.079 nan 8.380 nan 0.000 0.598 65 Q N 0.117 119.987 119.800 0.116 0.000 2.167 65 Q HA -0.081 4.260 4.340 0.000 0.000 0.202 65 Q C 0.647 176.691 176.000 0.075 0.000 0.970 65 Q CA 1.663 57.529 55.803 0.105 0.000 0.855 65 Q CB -0.236 28.549 28.738 0.078 0.000 0.911 65 Q HN 0.553 nan 8.270 nan 0.000 0.438 66 E N 0.899 121.133 120.200 0.056 0.000 2.077 66 E HA -0.104 4.246 4.350 0.000 0.000 0.193 66 E C 1.970 178.597 176.600 0.045 0.000 0.989 66 E CA 1.521 57.942 56.400 0.034 0.000 0.800 66 E CB -0.138 29.573 29.700 0.019 0.000 0.746 66 E HN 0.348 nan 8.360 nan 0.000 0.452 67 M N -0.182 119.471 119.600 0.088 0.000 2.132 67 M HA -0.106 4.374 4.480 0.000 0.000 0.263 67 M C 2.236 178.682 176.300 0.243 0.000 1.065 67 M CA 1.399 56.794 55.300 0.159 0.000 1.122 67 M CB -0.186 32.532 32.600 0.197 0.000 1.365 67 M HN 0.238 nan 8.290 nan 0.000 0.411 68 A N 0.327 123.265 122.820 0.196 0.000 1.845 68 A HA -0.195 4.125 4.320 0.000 0.000 0.215 68 A C 2.064 179.735 177.584 0.143 0.000 1.195 68 A CA 2.521 54.672 52.037 0.190 0.000 0.616 68 A CB -1.492 17.584 19.000 0.128 0.000 0.832 68 A HN 0.613 nan 8.150 nan 0.000 0.443 69 T N -1.818 112.782 114.554 0.077 0.000 2.977 69 T HA -0.104 4.246 4.350 0.000 0.000 0.271 69 T C 1.585 176.288 174.700 0.005 0.000 1.105 69 T CA 1.471 63.592 62.100 0.035 0.000 1.116 69 T CB -0.389 68.489 68.868 0.015 0.000 0.878 69 T HN 0.293 nan 8.240 nan 0.000 0.509 70 L N -0.617 120.590 121.223 -0.026 0.000 2.131 70 L HA 0.377 4.717 4.340 0.000 0.000 0.206 70 L C 1.637 178.356 176.870 -0.251 0.000 1.087 70 L CA 1.360 56.090 54.840 -0.184 0.000 0.767 70 L CB -0.520 41.343 42.059 -0.327 0.000 0.917 70 L HN 0.268 nan 8.230 nan 0.000 0.441 71 F N -0.908 119.069 119.950 0.045 0.000 2.749 71 F HA 0.165 4.692 4.527 0.000 0.000 0.300 71 F C 2.113 177.947 175.800 0.056 0.000 1.103 71 F CA 0.026 58.065 58.000 0.066 0.000 1.342 71 F CB -0.130 38.928 39.000 0.097 0.000 1.098 71 F HN -0.018 nan 8.300 nan 0.000 0.586 72 K N 0.955 121.454 120.400 0.166 0.000 1.975 72 K HA -0.213 4.107 4.320 0.000 0.000 0.230 72 K C 0.805 177.437 176.600 0.054 0.000 1.044 72 K CA 2.217 58.548 56.287 0.072 0.000 1.022 72 K CB -0.234 32.281 32.500 0.025 0.000 0.739 72 K HN 0.060 nan 8.250 nan 0.000 0.446 73 D N 1.120 121.543 120.400 0.039 0.000 2.400 73 D HA 0.004 4.645 4.640 0.000 0.000 0.243 73 D C -0.352 175.983 176.300 0.059 0.000 1.184 73 D CA 0.544 54.563 54.000 0.032 0.000 0.853 73 D CB 0.181 40.989 40.800 0.012 0.000 0.944 73 D HN 0.230 nan 8.370 nan 0.000 0.501 74 K N 0.739 121.204 120.400 0.108 0.000 2.221 74 K HA 0.304 4.624 4.320 0.000 0.000 0.243 74 K C 0.070 176.774 176.600 0.173 0.000 0.968 74 K CA -0.805 55.563 56.287 0.135 0.000 0.846 74 K CB 1.651 34.248 32.500 0.161 0.000 1.141 74 K HN -0.187 nan 8.250 nan 0.000 0.434 75 N N 2.188 120.979 118.700 0.152 0.000 2.420 75 N HA 0.131 4.871 4.740 0.000 0.000 0.249 75 N C -0.231 175.407 175.510 0.213 0.000 1.033 75 N CA -0.076 53.056 53.050 0.136 0.000 0.944 75 N CB 1.220 39.737 38.487 0.050 0.000 1.113 75 N HN 0.376 nan 8.380 nan 0.000 0.502 76 V N -0.421 119.622 119.914 0.215 0.000 3.177 76 V HA 0.613 4.733 4.120 0.000 0.000 0.319 76 V C -0.259 175.936 176.094 0.168 0.000 1.125 76 V CA -0.870 61.558 62.300 0.215 0.000 1.029 76 V CB 2.314 34.229 31.823 0.153 0.000 1.119 76 V HN 0.268 nan 8.190 nan 0.000 0.452 77 D N 0.618 121.106 120.400 0.146 0.000 2.350 77 D HA 0.674 5.314 4.640 0.000 0.000 0.245 77 D C -0.855 175.453 176.300 0.013 0.000 1.036 77 D CA -0.021 54.068 54.000 0.147 0.000 0.848 77 D CB 2.255 43.178 40.800 0.204 0.000 1.307 77 D HN 0.619 nan 8.370 nan 0.000 0.469 78 I N 1.848 122.417 120.570 -0.001 0.000 2.509 78 I HA 0.365 4.535 4.170 0.000 0.000 0.293 78 I C -1.225 174.902 176.117 0.016 0.000 1.020 78 I CA -0.911 60.353 61.300 -0.059 0.000 1.088 78 I CB 1.922 39.826 38.000 -0.159 0.000 1.267 78 I HN 0.252 nan 8.210 nan 0.000 0.430 79 Y N 4.374 124.610 120.300 -0.107 0.000 2.298 79 Y HA 0.649 5.199 4.550 0.000 0.000 0.322 79 Y C -0.356 175.458 175.900 -0.144 0.000 1.138 79 Y CA -0.405 57.627 58.100 -0.114 0.000 1.127 79 Y CB 1.812 40.226 38.460 -0.077 0.000 1.178 79 Y HN 0.635 nan 8.280 nan 0.000 0.428 80 G N 2.335 111.045 108.800 -0.151 0.000 2.623 80 G HA2 0.507 4.468 3.960 0.000 0.000 0.290 80 G HA3 0.507 4.468 3.960 0.000 0.000 0.290 80 G C -2.232 172.552 174.900 -0.192 0.000 1.437 80 G CA -0.827 44.215 45.100 -0.096 0.000 0.798 80 G HN 0.429 nan 8.290 nan 0.000 0.488 81 V N 1.213 121.081 119.914 -0.077 0.000 2.333 81 V HA 0.442 4.562 4.120 0.000 0.000 0.274 81 V C -0.238 175.839 176.094 -0.028 0.000 1.028 81 V CA -0.762 61.492 62.300 -0.075 0.000 0.851 81 V CB 0.464 32.301 31.823 0.023 0.000 1.000 81 V HN 0.827 nan 8.190 nan 0.000 0.456 82 E N 4.701 124.811 120.200 -0.149 0.000 2.283 82 E HA 0.685 5.035 4.350 0.000 0.000 0.267 82 E C -0.729 175.738 176.600 -0.223 0.000 1.045 82 E CA -0.657 55.577 56.400 -0.278 0.000 0.884 82 E CB 0.855 30.235 29.700 -0.533 0.000 1.106 82 E HN 0.720 nan 8.360 nan 0.000 0.408 83 Y N -1.913 118.120 120.300 -0.445 0.000 2.581 83 Y HA 0.541 5.091 4.550 0.000 0.000 0.345 83 Y C -0.706 174.861 175.900 -0.555 0.000 1.036 83 Y CA -1.149 56.745 58.100 -0.344 0.000 1.042 83 Y CB 0.819 39.237 38.460 -0.069 0.000 1.289 83 Y HN 0.507 nan 8.280 nan 0.000 0.471 84 Y N -0.796 119.599 120.300 0.158 0.000 2.673 84 Y HA 0.138 4.688 4.550 0.000 0.000 0.278 84 Y C 1.091 177.089 175.900 0.163 0.000 1.127 84 Y CA 0.273 58.405 58.100 0.054 0.000 1.261 84 Y CB -0.085 38.403 38.460 0.047 0.000 1.412 84 Y HN 0.742 nan 8.280 nan 0.000 0.496 85 H N 3.260 122.514 119.070 0.306 0.000 3.004 85 H HA 0.073 4.629 4.556 0.000 0.000 0.316 85 H C 0.357 175.826 175.328 0.235 0.000 1.014 85 H CA 0.765 56.935 56.048 0.202 0.000 1.454 85 H CB 0.169 30.009 29.762 0.129 0.000 1.472 85 H HN 0.518 nan 8.280 nan 0.000 0.571 86 L N 3.549 124.603 121.223 -0.282 0.000 4.236 86 L HA -0.237 4.103 4.340 0.000 0.000 0.399 86 L C -0.022 176.886 176.870 0.064 0.000 1.146 86 L CA 0.256 54.965 54.840 -0.219 0.000 0.947 86 L CB -2.118 39.730 42.059 -0.352 0.000 2.149 86 L HN 0.636 nan 8.230 nan 0.000 0.705 87 c N 1.038 119.668 118.600 0.050 0.000 2.787 87 c HA 0.702 5.272 4.570 0.000 0.000 0.265 87 c C 0.849 174.916 174.090 -0.038 0.000 1.190 87 c CA 0.192 56.494 56.329 -0.045 0.000 1.616 87 c CB -0.288 42.079 42.510 -0.239 0.000 1.732 87 c HN 0.305 nan 8.230 nan 0.000 0.433 88 Y N 3.580 123.864 120.300 -0.026 0.000 2.330 88 Y HA 0.744 5.295 4.550 0.000 0.000 0.336 88 Y C 0.226 176.105 175.900 -0.035 0.000 1.036 88 Y CA -0.786 57.303 58.100 -0.019 0.000 1.125 88 Y CB 0.886 39.341 38.460 -0.008 0.000 1.194 88 Y HN 0.640 nan 8.280 nan 0.000 0.469 89 L N 2.333 123.537 121.223 -0.032 0.000 2.445 89 L HA 0.169 4.510 4.340 0.000 0.000 0.207 89 L C 1.519 178.371 176.870 -0.030 0.000 1.053 89 L CA 1.756 56.572 54.840 -0.040 0.000 0.841 89 L CB 0.794 42.829 42.059 -0.039 0.000 1.074 89 L HN 1.099 nan 8.230 nan 0.000 0.479 90 C N -3.786 115.502 119.300 -0.020 0.000 3.884 90 C HA 0.341 4.801 4.460 0.000 0.000 0.367 90 C C 0.931 175.915 174.990 -0.009 0.000 2.861 90 C CA -0.540 58.469 59.018 -0.016 0.000 1.539 90 C CB -0.346 27.383 27.740 -0.019 0.000 2.744 90 C HN 0.588 nan 8.230 nan 0.000 0.399 91 E N 2.431 122.628 120.200 -0.005 0.000 4.584 91 E HA -0.319 4.031 4.350 0.000 0.000 0.282 91 E C 0.580 177.180 176.600 0.001 0.000 0.747 91 E CA 2.213 58.613 56.400 0.000 0.000 1.563 91 E CB -1.410 28.290 29.700 -0.000 0.000 1.779 91 E HN 0.909 nan 8.360 nan 0.000 0.408 92 N N 0.066 118.764 118.700 -0.002 0.000 2.282 92 N HA 0.273 5.014 4.740 0.000 0.000 0.240 92 N C -0.290 175.219 175.510 -0.001 0.000 1.182 92 N CA 0.513 53.562 53.050 -0.002 0.000 0.874 92 N CB 0.853 39.338 38.487 -0.004 0.000 1.126 92 N HN 0.231 nan 8.380 nan 0.000 0.516 93 A N 0.648 123.468 122.820 0.001 0.000 3.079 93 A HA 0.375 4.696 4.320 0.000 0.000 0.315 93 A C -0.087 177.506 177.584 0.014 0.000 1.334 93 A CA -0.544 51.495 52.037 0.003 0.000 1.048 93 A CB -0.128 18.869 19.000 -0.005 0.000 1.156 93 A HN 0.325 nan 8.150 nan 0.000 0.523 94 E N 0.887 121.096 120.200 0.015 0.000 2.369 94 E HA 0.435 4.786 4.350 0.000 0.000 0.255 94 E C -0.038 176.583 176.600 0.036 0.000 1.172 94 E CA -0.680 55.733 56.400 0.021 0.000 0.932 94 E CB 0.390 30.095 29.700 0.008 0.000 1.040 94 E HN 0.444 nan 8.360 nan 0.000 0.454 95 R N -0.212 120.316 120.500 0.047 0.000 3.332 95 R HA -0.131 4.209 4.340 0.000 0.000 0.263 95 R C -1.084 175.307 176.300 0.151 0.000 1.053 95 R CA 0.245 56.395 56.100 0.084 0.000 0.705 95 R CB -2.518 27.811 30.300 0.047 0.000 1.166 95 R HN 0.342 nan 8.270 nan 0.000 0.427 96 S N -0.496 115.297 115.700 0.154 0.000 2.513 96 S HA 0.828 5.298 4.470 0.000 0.000 0.299 96 S C -0.199 174.458 174.600 0.095 0.000 1.087 96 S CA -0.087 58.175 58.200 0.104 0.000 1.012 96 S CB 2.263 65.477 63.200 0.024 0.000 1.044 96 S HN 0.515 nan 8.310 nan 0.000 0.485 97 A N 1.391 124.132 122.820 -0.132 0.000 2.384 97 A HA 0.844 5.164 4.320 0.000 0.000 0.312 97 A C -0.920 176.318 177.584 -0.577 0.000 1.113 97 A CA -0.540 51.211 52.037 -0.478 0.000 0.779 97 A CB 0.991 19.513 19.000 -0.797 0.000 1.307 97 A HN 0.825 nan 8.150 nan 0.000 0.436 98 c N 0.671 118.771 118.600 -0.834 0.000 2.626 98 c HA 0.831 5.401 4.570 0.000 0.000 0.310 98 c C -0.321 173.311 174.090 -0.763 0.000 1.191 98 c CA -0.330 55.480 56.329 -0.866 0.000 1.517 98 c CB 0.443 42.185 42.510 -1.280 0.000 2.102 98 c HN 0.865 nan 8.230 nan 0.000 0.479 99 I N -0.705 119.590 120.570 -0.460 0.000 3.279 99 I HA 0.696 4.867 4.170 0.000 0.000 0.315 99 I C -1.918 174.096 176.117 -0.172 0.000 1.187 99 I CA -0.979 60.210 61.300 -0.186 0.000 0.953 99 I CB 1.741 39.654 38.000 -0.145 0.000 1.279 99 I HN 0.522 nan 8.210 nan 0.000 0.465 100 Y N 1.504 121.869 120.300 0.109 0.000 2.341 100 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 100 Y C 1.056 177.004 175.900 0.080 0.000 0.965 100 Y CA 0.542 58.710 58.100 0.114 0.000 1.108 100 Y CB 1.698 40.245 38.460 0.145 0.000 1.180 100 Y HN 1.100 nan 8.280 nan 0.000 0.458 101 G N 2.137 111.041 108.800 0.175 0.000 2.634 101 G HA2 -0.104 3.856 3.960 0.000 0.000 0.309 101 G HA3 -0.104 3.856 3.960 0.000 0.000 0.309 101 G C 1.037 175.931 174.900 -0.011 0.000 1.265 101 G CA 0.397 45.537 45.100 0.066 0.000 0.998 101 G HN 1.933 nan 8.290 nan 0.000 0.551 102 G N -2.672 106.111 108.800 -0.028 0.000 2.179 102 G HA2 0.103 4.063 3.960 0.000 0.000 0.257 102 G HA3 0.103 4.063 3.960 0.000 0.000 0.257 102 G C 0.271 175.114 174.900 -0.096 0.000 1.010 102 G CA 1.068 46.140 45.100 -0.046 0.000 0.736 102 G HN 1.789 nan 8.290 nan 0.000 0.513 103 V N 1.312 121.111 119.914 -0.193 0.000 2.417 103 V HA 0.818 4.938 4.120 0.000 0.000 0.291 103 V C 0.521 176.406 176.094 -0.349 0.000 1.024 103 V CA 0.270 62.367 62.300 -0.338 0.000 0.861 103 V CB 1.845 33.319 31.823 -0.581 0.000 0.985 103 V HN 0.835 nan 8.190 nan 0.000 0.436 104 T N 1.284 115.743 114.554 -0.158 0.000 2.906 104 T HA 0.474 4.824 4.350 0.000 0.000 0.295 104 T C -0.382 174.407 174.700 0.148 0.000 1.061 104 T CA -0.924 61.186 62.100 0.017 0.000 1.000 104 T CB 1.595 70.463 68.868 0.000 0.000 1.103 104 T HN 0.378 nan 8.240 nan 0.000 0.486 105 N N 1.211 120.071 118.700 0.266 0.000 2.454 105 N HA 0.013 4.754 4.740 0.000 0.000 0.254 105 N C 0.848 176.472 175.510 0.190 0.000 1.228 105 N CA 0.024 53.231 53.050 0.262 0.000 0.900 105 N CB 0.639 39.246 38.487 0.200 0.000 1.089 105 N HN 0.751 nan 8.380 nan 0.000 0.449 106 H N 1.777 120.945 119.070 0.164 0.000 2.344 106 H HA -0.012 4.544 4.556 0.000 0.000 0.307 106 H C -0.119 175.369 175.328 0.266 0.000 1.057 106 H CA 0.955 57.146 56.048 0.239 0.000 1.373 106 H CB 0.258 30.149 29.762 0.214 0.000 1.421 106 H HN 0.739 nan 8.280 nan 0.000 0.532 107 E N 0.705 121.096 120.200 0.319 0.000 2.606 107 E HA 0.211 4.561 4.350 0.000 0.000 0.248 107 E C 1.101 177.777 176.600 0.127 0.000 1.005 107 E CA 0.476 57.011 56.400 0.224 0.000 0.946 107 E CB -1.444 28.359 29.700 0.171 0.000 0.928 107 E HN 0.661 nan 8.360 nan 0.000 0.494 108 G N 2.341 111.216 108.800 0.125 0.000 2.225 108 G HA2 -0.353 3.607 3.960 0.000 0.000 0.267 108 G HA3 -0.353 3.607 3.960 0.000 0.000 0.267 108 G C 0.638 175.559 174.900 0.035 0.000 1.024 108 G CA 0.592 45.743 45.100 0.084 0.000 0.784 108 G HN 0.880 nan 8.290 nan 0.000 0.507 109 N N -0.537 118.148 118.700 -0.024 0.000 2.234 109 N HA 0.125 4.865 4.740 0.000 0.000 0.227 109 N C -0.092 175.179 175.510 -0.399 0.000 1.151 109 N CA -0.185 52.742 53.050 -0.205 0.000 0.865 109 N CB 0.426 38.758 38.487 -0.258 0.000 1.066 109 N HN 0.578 nan 8.380 nan 0.000 0.515 110 H N -0.345 118.676 119.070 -0.081 0.000 2.573 110 H HA 0.481 5.037 4.556 0.000 0.000 0.351 110 H C -0.451 174.857 175.328 -0.034 0.000 1.163 110 H CA -0.272 55.736 56.048 -0.067 0.000 1.205 110 H CB 1.723 31.427 29.762 -0.096 0.000 1.605 110 H HN -0.052 nan 8.280 nan 0.000 0.525 111 L N 0.834 122.112 121.223 0.092 0.000 2.334 111 L HA 0.425 4.766 4.340 0.000 0.000 0.276 111 L C 1.562 178.466 176.870 0.056 0.000 1.014 111 L CA -0.561 54.311 54.840 0.052 0.000 0.815 111 L CB 1.488 43.563 42.059 0.025 0.000 1.268 111 L HN 0.914 nan 8.230 nan 0.000 0.428 112 E N 3.456 123.680 120.200 0.040 0.000 2.047 112 E HA -0.024 4.327 4.350 0.000 0.000 0.191 112 E C 0.660 177.278 176.600 0.030 0.000 0.987 112 E CA 1.152 57.572 56.400 0.033 0.000 0.799 112 E CB -0.292 29.422 29.700 0.024 0.000 0.752 112 E HN 0.570 nan 8.360 nan 0.000 0.449 113 I N 1.589 122.174 120.570 0.026 0.000 2.378 113 I HA 0.327 4.497 4.170 0.000 0.000 0.291 113 I C -2.413 173.717 176.117 0.022 0.000 0.992 113 I CA -2.484 58.830 61.300 0.023 0.000 1.154 113 I CB 2.059 40.069 38.000 0.016 0.000 1.315 113 I HN 0.005 nan 8.210 nan 0.000 0.448 114 P HA 0.094 nan 4.420 nan 0.000 0.265 114 P C -0.366 176.940 177.300 0.010 0.000 1.193 114 P CA -0.173 62.940 63.100 0.023 0.000 0.765 114 P CB 0.253 31.971 31.700 0.031 0.000 0.823 115 K N 3.080 123.481 120.400 0.002 0.000 2.249 115 K HA 0.221 4.541 4.320 0.000 0.000 0.280 115 K C 0.177 176.768 176.600 -0.015 0.000 1.033 115 K CA -0.431 55.851 56.287 -0.008 0.000 0.946 115 K CB 0.191 32.683 32.500 -0.013 0.000 1.005 115 K HN 0.442 nan 8.250 nan 0.000 0.469 116 K N 1.417 121.803 120.400 -0.023 0.000 2.156 116 K HA 0.562 4.882 4.320 0.000 0.000 0.271 116 K C -0.687 175.877 176.600 -0.061 0.000 0.995 116 K CA -0.357 55.907 56.287 -0.037 0.000 0.890 116 K CB 0.853 33.332 32.500 -0.035 0.000 1.073 116 K HN 0.656 nan 8.250 nan 0.000 0.454 117 I N 3.859 124.376 120.570 -0.089 0.000 2.436 117 I HA 0.240 4.410 4.170 0.000 0.000 0.289 117 I C -0.446 175.548 176.117 -0.204 0.000 1.010 117 I CA -1.357 59.871 61.300 -0.120 0.000 1.098 117 I CB 1.863 39.804 38.000 -0.099 0.000 1.266 117 I HN 0.226 nan 8.210 nan 0.000 0.434 118 V N 6.217 126.003 119.914 -0.213 0.000 2.546 118 V HA 0.301 4.421 4.120 0.000 0.000 0.284 118 V C 0.194 176.051 176.094 -0.394 0.000 1.050 118 V CA -0.655 61.468 62.300 -0.295 0.000 0.981 118 V CB 1.423 33.119 31.823 -0.212 0.000 0.990 118 V HN 0.434 nan 8.190 nan 0.000 0.474 119 V N 4.889 124.425 119.914 -0.630 0.000 2.384 119 V HA 0.354 4.474 4.120 0.000 0.000 0.287 119 V C 0.178 175.964 176.094 -0.513 0.000 1.020 119 V CA -0.863 61.020 62.300 -0.695 0.000 0.850 119 V CB 1.303 32.393 31.823 -1.222 0.000 0.987 119 V HN 0.836 nan 8.190 nan 0.000 0.436 120 K N 3.922 124.099 120.400 -0.372 0.000 2.267 120 K HA 0.503 4.823 4.320 0.000 0.000 0.282 120 K C -0.898 175.507 176.600 -0.325 0.000 1.078 120 K CA -0.421 55.688 56.287 -0.297 0.000 0.903 120 K CB 1.683 34.019 32.500 -0.273 0.000 1.111 120 K HN 0.458 nan 8.250 nan 0.000 0.475 121 V N 2.863 122.646 119.914 -0.218 0.000 2.294 121 V HA 0.071 4.192 4.120 0.000 0.000 0.272 121 V C 0.145 176.095 176.094 -0.241 0.000 1.027 121 V CA -0.587 61.586 62.300 -0.211 0.000 0.823 121 V CB 0.998 32.807 31.823 -0.022 0.000 1.030 121 V HN 0.740 nan 8.190 nan 0.000 0.457 122 S N 6.921 122.385 115.700 -0.393 0.000 2.475 122 S HA 0.674 5.144 4.470 0.000 0.000 0.281 122 S C -0.584 173.895 174.600 -0.202 0.000 1.198 122 S CA -0.507 57.514 58.200 -0.299 0.000 1.063 122 S CB 0.377 63.333 63.200 -0.406 0.000 0.972 122 S HN 0.540 nan 8.310 nan 0.000 0.486 123 I N 3.826 124.339 120.570 -0.095 0.000 2.382 123 I HA 0.327 4.497 4.170 0.000 0.000 0.286 123 I C -0.488 175.639 176.117 0.017 0.000 1.002 123 I CA -0.586 60.695 61.300 -0.032 0.000 1.135 123 I CB 1.443 39.454 38.000 0.019 0.000 1.288 123 I HN 0.621 nan 8.210 nan 0.000 0.448 124 D N 5.410 125.836 120.400 0.043 0.000 2.723 124 D HA -0.183 4.457 4.640 0.000 0.000 0.236 124 D C 1.137 177.459 176.300 0.037 0.000 1.138 124 D CA 1.639 55.670 54.000 0.051 0.000 0.676 124 D CB -0.899 39.933 40.800 0.055 0.000 1.069 124 D HN 1.159 nan 8.370 nan 0.000 0.430 125 G N -0.984 107.842 108.800 0.043 0.000 2.205 125 G HA2 -0.339 3.621 3.960 0.000 0.000 0.261 125 G HA3 -0.339 3.621 3.960 0.000 0.000 0.261 125 G C 0.359 175.268 174.900 0.015 0.000 0.980 125 G CA 0.330 45.456 45.100 0.043 0.000 0.632 125 G HN 0.515 nan 8.290 nan 0.000 0.533 126 I N 1.175 121.742 120.570 -0.005 0.000 2.359 126 I HA 0.272 4.442 4.170 0.000 0.000 0.284 126 I C 0.643 176.730 176.117 -0.050 0.000 1.018 126 I CA -0.415 60.873 61.300 -0.020 0.000 1.173 126 I CB 1.844 39.839 38.000 -0.009 0.000 1.326 126 I HN 0.047 nan 8.210 nan 0.000 0.462 127 Q N 5.152 124.909 119.800 -0.072 0.000 3.184 127 Q HA 0.085 4.425 4.340 0.000 0.000 0.288 127 Q C 0.513 176.469 176.000 -0.074 0.000 1.412 127 Q CA -0.049 55.688 55.803 -0.110 0.000 0.991 127 Q CB 0.442 29.093 28.738 -0.145 0.000 1.688 127 Q HN 0.814 nan 8.270 nan 0.000 0.554 128 S N 1.210 116.880 115.700 -0.050 0.000 2.634 128 S HA 0.174 4.644 4.470 0.000 0.000 0.221 128 S C 0.169 174.756 174.600 -0.022 0.000 0.952 128 S CA -0.517 57.665 58.200 -0.031 0.000 0.930 128 S CB 0.089 63.279 63.200 -0.016 0.000 0.780 128 S HN 0.402 nan 8.310 nan 0.000 0.498 129 L N 0.760 121.965 121.223 -0.030 0.000 2.408 129 L HA 0.810 5.150 4.340 0.000 0.000 0.268 129 L C -1.149 175.718 176.870 -0.005 0.000 0.986 129 L CA -0.292 54.550 54.840 0.004 0.000 0.820 129 L CB 2.144 44.223 42.059 0.033 0.000 1.303 129 L HN 0.061 nan 8.230 nan 0.000 0.411 130 S N 3.953 119.665 115.700 0.019 0.000 2.549 130 S HA 0.895 5.365 4.470 0.000 0.000 0.280 130 S C -1.203 173.429 174.600 0.053 0.000 1.109 130 S CA -0.381 57.797 58.200 -0.035 0.000 0.905 130 S CB 1.554 64.706 63.200 -0.080 0.000 1.081 130 S HN 0.676 nan 8.310 nan 0.000 0.477 131 F N -0.613 119.194 119.950 -0.239 0.000 2.745 131 F HA 0.764 5.292 4.527 0.000 0.000 0.316 131 F C -1.668 173.944 175.800 -0.313 0.000 1.155 131 F CA -1.003 56.795 58.000 -0.335 0.000 0.937 131 F CB 0.797 39.383 39.000 -0.692 0.000 1.361 131 F HN 0.296 nan 8.300 nan 0.000 0.472 132 D N 1.303 121.632 120.400 -0.118 0.000 2.185 132 D HA 0.600 5.240 4.640 0.000 0.000 0.247 132 D C -1.188 175.061 176.300 -0.085 0.000 1.027 132 D CA 0.058 53.959 54.000 -0.165 0.000 0.861 132 D CB 2.329 43.097 40.800 -0.054 0.000 1.202 132 D HN 0.463 nan 8.370 nan 0.000 0.453 133 I N 1.515 122.000 120.570 -0.141 0.000 2.608 133 I HA 0.292 4.462 4.170 0.000 0.000 0.295 133 I C -0.115 175.987 176.117 -0.025 0.000 1.049 133 I CA -0.674 60.598 61.300 -0.047 0.000 1.063 133 I CB 1.981 39.921 38.000 -0.100 0.000 1.248 133 I HN 0.257 nan 8.210 nan 0.000 0.424 134 E N 2.126 122.338 120.200 0.020 0.000 2.312 134 E HA 0.787 5.137 4.350 0.000 0.000 0.267 134 E C -1.349 175.261 176.600 0.016 0.000 0.894 134 E CA -0.560 55.850 56.400 0.017 0.000 0.773 134 E CB 2.048 31.771 29.700 0.038 0.000 1.241 134 E HN 0.575 nan 8.360 nan 0.000 0.432 135 T N 0.742 115.299 114.554 0.005 0.000 2.886 135 T HA 0.210 4.560 4.350 0.000 0.000 0.330 135 T C -1.256 173.446 174.700 0.003 0.000 1.488 135 T CA -0.704 61.392 62.100 -0.006 0.000 1.054 135 T CB 0.600 69.441 68.868 -0.046 0.000 1.348 135 T HN 0.638 nan 8.240 nan 0.000 0.489 136 N N 2.135 120.844 118.700 0.014 0.000 2.275 136 N HA 0.212 4.952 4.740 0.000 0.000 0.236 136 N C -0.331 175.167 175.510 -0.020 0.000 1.154 136 N CA -0.672 52.394 53.050 0.026 0.000 0.866 136 N CB 0.687 39.220 38.487 0.078 0.000 1.093 136 N HN 0.286 nan 8.380 nan 0.000 0.515 137 K N 0.756 121.114 120.400 -0.069 0.000 2.182 137 K HA 0.262 4.582 4.320 0.000 0.000 0.262 137 K C 0.306 176.845 176.600 -0.102 0.000 0.957 137 K CA -0.535 55.662 56.287 -0.150 0.000 0.842 137 K CB 2.505 34.918 32.500 -0.146 0.000 1.099 137 K HN -0.144 nan 8.250 nan 0.000 0.438 138 K N 1.038 121.370 120.400 -0.114 0.000 2.021 138 K HA 0.123 4.443 4.320 0.000 0.000 0.205 138 K C 0.397 176.967 176.600 -0.049 0.000 1.047 138 K CA 1.159 57.408 56.287 -0.063 0.000 0.943 138 K CB 0.268 32.735 32.500 -0.054 0.000 0.725 138 K HN 0.336 nan 8.250 nan 0.000 0.439 139 M N 1.415 120.980 119.600 -0.058 0.000 2.055 139 M HA 0.221 4.701 4.480 0.000 0.000 0.346 139 M C -0.955 175.319 176.300 -0.045 0.000 1.074 139 M CA -0.710 54.571 55.300 -0.031 0.000 1.009 139 M CB 0.901 33.495 32.600 -0.009 0.000 1.423 139 M HN -0.146 nan 8.290 nan 0.000 0.410 140 V N 4.061 123.950 119.914 -0.042 0.000 2.850 140 V HA 0.736 4.856 4.120 0.000 0.000 0.315 140 V C 0.181 176.246 176.094 -0.048 0.000 1.064 140 V CA -0.376 61.888 62.300 -0.060 0.000 0.979 140 V CB 2.201 33.981 31.823 -0.072 0.000 1.039 140 V HN 0.938 nan 8.190 nan 0.000 0.452 141 T N 2.962 117.476 114.554 -0.066 0.000 2.913 141 T HA 0.559 4.909 4.350 0.000 0.000 0.287 141 T C 1.128 175.783 174.700 -0.074 0.000 1.008 141 T CA 0.081 62.148 62.100 -0.055 0.000 1.067 141 T CB 1.454 70.288 68.868 -0.055 0.000 0.996 141 T HN 1.194 nan 8.240 nan 0.000 0.513 142 A N 0.826 123.602 122.820 -0.074 0.000 1.933 142 A HA -0.108 4.212 4.320 0.000 0.000 0.218 142 A C 2.397 179.995 177.584 0.023 0.000 1.175 142 A CA 1.793 53.706 52.037 -0.208 0.000 0.628 142 A CB -1.121 17.794 19.000 -0.143 0.000 0.814 142 A HN 1.010 nan 8.150 nan 0.000 0.444 143 Q N -0.237 119.541 119.800 -0.036 0.000 2.112 143 Q HA -0.286 4.054 4.340 0.000 0.000 0.206 143 Q C 2.053 178.004 176.000 -0.082 0.000 0.987 143 Q CA 2.188 57.772 55.803 -0.366 0.000 0.858 143 Q CB -0.220 28.090 28.738 -0.712 0.000 0.905 143 Q HN 0.815 nan 8.270 nan 0.000 0.420 144 E N -0.175 119.964 120.200 -0.102 0.000 2.072 144 E HA -0.187 4.163 4.350 0.000 0.000 0.191 144 E C 2.036 178.595 176.600 -0.069 0.000 0.985 144 E CA 1.093 57.317 56.400 -0.294 0.000 0.801 144 E CB -0.086 29.224 29.700 -0.650 0.000 0.750 144 E HN 0.479 nan 8.360 nan 0.000 0.452 145 L N 0.726 121.982 121.223 0.054 0.000 2.072 145 L HA -0.126 4.214 4.340 0.000 0.000 0.205 145 L C 2.516 179.585 176.870 0.332 0.000 1.079 145 L CA 1.223 56.176 54.840 0.188 0.000 0.752 145 L CB -0.481 41.757 42.059 0.298 0.000 0.906 145 L HN 0.193 nan 8.230 nan 0.000 0.436 146 D N -0.324 120.387 120.400 0.518 0.000 2.123 146 D HA -0.284 4.356 4.640 0.000 0.000 0.196 146 D C 2.066 178.615 176.300 0.415 0.000 0.992 146 D CA 1.377 55.739 54.000 0.603 0.000 0.833 146 D CB -0.077 41.253 40.800 0.883 0.000 0.954 146 D HN 0.346 nan 8.370 nan 0.000 0.455 147 Y N 1.104 121.618 120.300 0.356 0.000 2.145 147 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 147 Y C 2.152 178.247 175.900 0.325 0.000 1.145 147 Y CA 1.913 60.269 58.100 0.426 0.000 1.148 147 Y CB -0.275 38.449 38.460 0.440 0.000 0.981 147 Y HN -0.156 nan 8.280 nan 0.000 0.507 148 K N -0.365 120.077 120.400 0.070 0.000 2.103 148 K HA -0.151 4.170 4.320 0.000 0.000 0.207 148 K C 1.986 178.609 176.600 0.039 0.000 1.048 148 K CA 1.611 57.896 56.287 -0.003 0.000 0.930 148 K CB -0.357 32.229 32.500 0.144 0.000 0.716 148 K HN 0.244 nan 8.250 nan 0.000 0.444 149 V N 1.411 121.392 119.914 0.111 0.000 2.261 149 V HA -0.257 3.863 4.120 0.000 0.000 0.246 149 V C 2.122 178.256 176.094 0.066 0.000 1.047 149 V CA 1.744 64.167 62.300 0.206 0.000 1.015 149 V CB -0.419 31.511 31.823 0.178 0.000 0.642 149 V HN 0.305 nan 8.190 nan 0.000 0.446 150 R N 0.274 120.701 120.500 -0.120 0.000 2.148 150 R HA -0.168 4.172 4.340 0.000 0.000 0.227 150 R C 2.255 178.443 176.300 -0.187 0.000 1.103 150 R CA 1.200 57.114 56.100 -0.310 0.000 0.983 150 R CB -0.393 29.593 30.300 -0.525 0.000 0.874 150 R HN 0.335 nan 8.270 nan 0.000 0.451 151 K N 1.064 121.324 120.400 -0.232 0.000 2.057 151 K HA -0.178 4.142 4.320 0.000 0.000 0.206 151 K C 1.803 178.341 176.600 -0.104 0.000 1.050 151 K CA 1.363 57.526 56.287 -0.208 0.000 0.935 151 K CB -0.508 31.733 32.500 -0.431 0.000 0.715 151 K HN 0.232 nan 8.250 nan 0.000 0.439 152 Y N 0.287 120.472 120.300 -0.192 0.000 2.184 152 Y HA -0.011 4.539 4.550 0.000 0.000 0.290 152 Y C 1.661 177.350 175.900 -0.353 0.000 1.129 152 Y CA 1.511 59.451 58.100 -0.268 0.000 1.144 152 Y CB 0.004 38.244 38.460 -0.367 0.000 0.995 152 Y HN -0.019 nan 8.280 nan 0.000 0.513 153 L N -0.650 120.491 121.223 -0.136 0.000 2.141 153 L HA -0.206 4.134 4.340 0.000 0.000 0.209 153 L C 2.232 178.970 176.870 -0.220 0.000 1.094 153 L CA 1.635 56.352 54.840 -0.205 0.000 0.763 153 L CB -0.678 41.254 42.059 -0.212 0.000 0.908 153 L HN 0.279 nan 8.230 nan 0.000 0.437 154 T N -1.048 113.398 114.554 -0.180 0.000 2.770 154 T HA -0.145 4.205 4.350 0.000 0.000 0.263 154 T C 1.421 176.086 174.700 -0.058 0.000 1.039 154 T CA 1.314 63.381 62.100 -0.055 0.000 1.142 154 T CB -0.098 68.829 68.868 0.097 0.000 0.868 154 T HN 0.288 nan 8.240 nan 0.000 0.435 155 D N 0.957 121.277 120.400 -0.133 0.000 2.183 155 D HA 0.012 4.652 4.640 0.000 0.000 0.203 155 D C 2.015 178.173 176.300 -0.237 0.000 0.969 155 D CA 0.779 54.689 54.000 -0.150 0.000 0.842 155 D CB -0.183 40.519 40.800 -0.163 0.000 0.957 155 D HN 0.297 nan 8.370 nan 0.000 0.484 156 N N -0.024 118.430 118.700 -0.410 0.000 2.432 156 N HA 0.028 4.768 4.740 0.000 0.000 0.174 156 N C 1.020 176.393 175.510 -0.228 0.000 1.037 156 N CA 0.446 53.248 53.050 -0.414 0.000 0.892 156 N CB 0.680 38.674 38.487 -0.822 0.000 1.049 156 N HN 0.123 nan 8.380 nan 0.000 0.442 157 K N 0.969 121.266 120.400 -0.171 0.000 2.413 157 K HA 0.156 4.476 4.320 0.000 0.000 0.204 157 K C -0.393 176.244 176.600 0.060 0.000 1.041 157 K CA 0.024 56.298 56.287 -0.021 0.000 1.082 157 K CB 1.023 33.537 32.500 0.023 0.000 0.871 157 K HN 0.014 nan 8.250 nan 0.000 0.535 158 Q N 0.384 120.181 119.800 -0.005 0.000 2.468 158 Q HA -0.192 4.149 4.340 0.000 0.000 0.289 158 Q C 0.828 176.881 176.000 0.089 0.000 1.299 158 Q CA 0.472 56.281 55.803 0.010 0.000 0.838 158 Q CB -2.262 26.453 28.738 -0.039 0.000 1.195 158 Q HN 0.257 nan 8.270 nan 0.000 0.456 159 L N -0.739 120.519 121.223 0.059 0.000 2.017 159 L HA -0.017 4.323 4.340 0.000 0.000 0.208 159 L C 0.248 177.065 176.870 -0.089 0.000 1.073 159 L CA 1.968 56.788 54.840 -0.034 0.000 0.745 159 L CB 0.134 41.894 42.059 -0.499 0.000 0.894 159 L HN 0.358 nan 8.230 nan 0.000 0.432 160 Y N -1.351 119.025 120.300 0.126 0.000 2.536 160 Y HA 0.553 5.103 4.550 0.000 0.000 0.347 160 Y C 0.240 176.146 175.900 0.009 0.000 1.000 160 Y CA -0.619 57.572 58.100 0.151 0.000 1.051 160 Y CB 1.768 40.386 38.460 0.263 0.000 1.259 160 Y HN 0.052 nan 8.280 nan 0.000 0.468 161 T N -2.039 112.437 114.554 -0.131 0.000 2.754 161 T HA 0.238 4.588 4.350 0.000 0.000 0.296 161 T C -0.883 173.140 174.700 -1.130 0.000 1.205 161 T CA -1.107 60.557 62.100 -0.728 0.000 1.009 161 T CB 1.478 70.156 68.868 -0.318 0.000 1.368 161 T HN 0.474 nan 8.240 nan 0.000 0.509 162 N N 0.716 118.761 118.700 -1.092 0.000 3.193 162 N HA 0.467 5.207 4.740 0.000 0.000 0.312 162 N C 0.474 175.859 175.510 -0.208 0.000 1.261 162 N CA 1.098 53.801 53.050 -0.579 0.000 1.208 162 N CB -0.811 37.529 38.487 -0.245 0.000 1.471 162 N HN 1.081 nan 8.380 nan 0.000 0.548 163 G N 1.040 109.745 108.800 -0.159 0.000 2.591 163 G HA2 0.052 4.012 3.960 0.000 0.000 0.104 163 G HA3 0.052 4.012 3.960 0.000 0.000 0.104 163 G C -3.073 171.819 174.900 -0.013 0.000 1.097 163 G CA -0.567 44.506 45.100 -0.045 0.000 1.076 163 G HN 0.281 nan 8.290 nan 0.000 0.485 164 P HA 0.491 nan 4.420 nan 0.000 0.276 164 P C -0.397 176.914 177.300 0.018 0.000 1.252 164 P CA 0.011 63.112 63.100 0.001 0.000 0.802 164 P CB 1.802 33.486 31.700 -0.027 0.000 1.035 165 S N -0.345 115.385 115.700 0.049 0.000 2.651 165 S HA 0.248 4.719 4.470 0.000 0.000 0.291 165 S C 0.979 175.539 174.600 -0.068 0.000 1.141 165 S CA -0.669 57.592 58.200 0.101 0.000 1.027 165 S CB 0.670 64.074 63.200 0.341 0.000 1.043 165 S HN 0.442 nan 8.310 nan 0.000 0.530 166 K N 1.454 121.716 120.400 -0.231 0.000 2.525 166 K HA 0.120 4.440 4.320 0.000 0.000 0.192 166 K C -0.999 175.138 176.600 -0.771 0.000 1.029 166 K CA 0.594 56.555 56.287 -0.544 0.000 1.029 166 K CB -0.011 32.050 32.500 -0.731 0.000 0.814 166 K HN 0.606 nan 8.250 nan 0.000 0.503 167 Y N -0.822 119.519 120.300 0.068 0.000 2.446 167 Y HA 0.223 4.774 4.550 0.000 0.000 0.345 167 Y C 0.814 176.709 175.900 -0.009 0.000 0.984 167 Y CA -1.176 56.979 58.100 0.092 0.000 1.058 167 Y CB 1.765 40.356 38.460 0.217 0.000 1.220 167 Y HN -0.150 nan 8.280 nan 0.000 0.455 168 E N 1.066 121.343 120.200 0.128 0.000 2.086 168 E HA 0.000 4.351 4.350 0.000 0.000 0.190 168 E C 0.450 177.054 176.600 0.005 0.000 0.975 168 E CA 1.372 57.763 56.400 -0.015 0.000 0.813 168 E CB 0.222 29.937 29.700 0.025 0.000 0.768 168 E HN 0.770 nan 8.360 nan 0.000 0.457 169 T N -3.749 110.952 114.554 0.245 0.000 2.804 169 T HA 0.803 5.153 4.350 0.000 0.000 0.290 169 T C -0.029 174.981 174.700 0.518 0.000 1.099 169 T CA -0.516 61.831 62.100 0.412 0.000 1.011 169 T CB 1.801 70.823 68.868 0.257 0.000 1.291 169 T HN 0.255 nan 8.240 nan 0.000 0.523 170 G N 0.256 109.307 108.800 0.420 0.000 2.378 170 G HA2 0.506 4.466 3.960 0.000 0.000 0.302 170 G HA3 0.506 4.466 3.960 0.000 0.000 0.302 170 G C -1.715 173.091 174.900 -0.157 0.000 1.669 170 G CA -0.530 44.632 45.100 0.104 0.000 0.920 170 G HN 1.525 nan 8.290 nan 0.000 0.697 171 Y N -0.344 119.603 120.300 -0.588 0.000 2.625 171 Y HA 0.838 5.388 4.550 0.000 0.000 0.338 171 Y C -0.920 174.528 175.900 -0.752 0.000 1.123 171 Y CA -1.777 55.916 58.100 -0.678 0.000 1.046 171 Y CB 1.809 40.150 38.460 -0.199 0.000 1.299 171 Y HN 0.731 nan 8.280 nan 0.000 0.464 172 I N 2.619 122.933 120.570 -0.427 0.000 2.404 172 I HA 0.498 4.668 4.170 0.000 0.000 0.293 172 I C -1.141 174.885 176.117 -0.152 0.000 0.992 172 I CA -0.828 60.270 61.300 -0.335 0.000 1.149 172 I CB 1.269 39.196 38.000 -0.122 0.000 1.315 172 I HN 0.796 nan 8.210 nan 0.000 0.446 173 K N 7.019 127.268 120.400 -0.252 0.000 2.323 173 K HA 0.449 4.769 4.320 0.000 0.000 0.259 173 K C -1.828 174.486 176.600 -0.476 0.000 0.947 173 K CA -0.471 55.724 56.287 -0.153 0.000 0.819 173 K CB 0.996 33.543 32.500 0.080 0.000 1.109 173 K HN 0.473 nan 8.250 nan 0.000 0.429 174 F N 5.341 124.993 119.950 -0.496 0.000 2.404 174 F HA 0.404 4.931 4.527 0.000 0.000 0.354 174 F C 0.082 175.602 175.800 -0.467 0.000 1.122 174 F CA -0.687 56.943 58.000 -0.618 0.000 1.080 174 F CB 1.070 39.348 39.000 -1.204 0.000 1.131 174 F HN 0.309 nan 8.300 nan 0.000 0.471 175 I N 6.388 126.899 120.570 -0.098 0.000 2.442 175 I HA 0.241 4.411 4.170 0.000 0.000 0.279 175 I C -2.290 173.831 176.117 0.008 0.000 1.081 175 I CA -2.017 59.259 61.300 -0.041 0.000 1.197 175 I CB 0.393 38.367 38.000 -0.042 0.000 1.394 175 I HN 0.264 nan 8.210 nan 0.000 0.488 176 P HA 0.103 nan 4.420 nan 0.000 0.274 176 P C 0.458 177.788 177.300 0.051 0.000 1.231 176 P CA -0.389 62.756 63.100 0.074 0.000 0.790 176 P CB 1.566 33.349 31.700 0.139 0.000 0.951 177 K N 1.670 122.092 120.400 0.038 0.000 1.994 177 K HA -0.131 4.189 4.320 0.000 0.000 0.229 177 K C 0.911 177.529 176.600 0.030 0.000 1.007 177 K CA 1.454 57.756 56.287 0.026 0.000 1.072 177 K CB -0.616 31.895 32.500 0.019 0.000 0.735 177 K HN 0.439 nan 8.250 nan 0.000 0.461 178 N N 1.566 120.283 118.700 0.029 0.000 2.623 178 N HA 0.030 4.770 4.740 0.000 0.000 0.263 178 N C -0.512 175.021 175.510 0.038 0.000 1.218 178 N CA 0.280 53.347 53.050 0.029 0.000 0.949 178 N CB 0.477 38.976 38.487 0.020 0.000 1.270 178 N HN 0.264 nan 8.380 nan 0.000 0.507 179 K N -0.535 119.898 120.400 0.055 0.000 2.469 179 K HA 0.662 4.982 4.320 0.000 0.000 0.254 179 K C -0.103 176.555 176.600 0.096 0.000 0.939 179 K CA -0.596 55.735 56.287 0.073 0.000 0.812 179 K CB 0.165 32.719 32.500 0.091 0.000 1.301 179 K HN 0.240 nan 8.250 nan 0.000 0.433 180 E N 0.624 120.884 120.200 0.100 0.000 2.392 180 E HA 0.450 4.801 4.350 0.000 0.000 0.264 180 E C 0.604 177.324 176.600 0.200 0.000 1.024 180 E CA 0.134 56.604 56.400 0.117 0.000 0.903 180 E CB 0.057 29.814 29.700 0.095 0.000 0.963 180 E HN 1.464 nan 8.360 nan 0.000 0.432 181 S N 0.190 115.989 115.700 0.166 0.000 2.603 181 S HA 0.735 5.205 4.470 0.000 0.000 0.268 181 S C 0.003 174.775 174.600 0.287 0.000 1.317 181 S CA -0.156 58.141 58.200 0.162 0.000 1.012 181 S CB -0.036 63.202 63.200 0.063 0.000 0.926 181 S HN 1.141 nan 8.310 nan 0.000 0.539 182 F N -1.754 118.255 119.950 0.098 0.000 2.643 182 F HA 0.898 5.425 4.527 0.000 0.000 0.314 182 F C -1.039 174.802 175.800 0.068 0.000 1.096 182 F CA -1.449 56.565 58.000 0.023 0.000 0.953 182 F CB 1.184 40.118 39.000 -0.111 0.000 1.345 182 F HN 0.831 nan 8.300 nan 0.000 0.468 183 W N 0.312 121.607 121.300 -0.008 0.000 3.118 183 W HA 0.743 5.403 4.660 0.000 0.000 0.328 183 W C -2.829 173.707 176.519 0.028 0.000 1.239 183 W CA -2.108 55.165 57.345 -0.121 0.000 1.176 183 W CB 0.857 30.299 29.460 -0.030 0.000 1.433 183 W HN 0.629 nan 8.180 nan 0.000 0.562 184 F N 1.625 121.799 119.950 0.373 0.000 2.520 184 F HA 0.188 4.715 4.527 0.000 0.000 0.322 184 F C 0.418 176.434 175.800 0.360 0.000 1.103 184 F CA -0.996 57.130 58.000 0.210 0.000 0.926 184 F CB 1.927 41.098 39.000 0.284 0.000 1.154 184 F HN 0.119 nan 8.300 nan 0.000 0.453 185 D N 2.590 123.306 120.400 0.526 0.000 2.308 185 D HA 0.119 4.760 4.640 0.000 0.000 0.251 185 D C 0.618 177.208 176.300 0.483 0.000 1.127 185 D CA 0.070 54.349 54.000 0.465 0.000 0.876 185 D CB 0.817 41.831 40.800 0.357 0.000 1.176 185 D HN 0.511 nan 8.370 nan 0.000 0.446 186 F N 2.020 122.060 119.950 0.150 0.000 2.451 186 F HA -0.021 4.506 4.527 0.000 0.000 0.299 186 F C 0.674 176.250 175.800 -0.374 0.000 1.101 186 F CA 0.256 58.146 58.000 -0.183 0.000 1.436 186 F CB 0.244 38.860 39.000 -0.640 0.000 1.074 186 F HN 0.208 nan 8.300 nan 0.000 0.553 187 F N 0.181 120.405 119.950 0.457 0.000 2.522 187 F HA 0.400 4.927 4.527 0.000 0.000 0.324 187 F C -2.221 173.733 175.800 0.257 0.000 1.077 187 F CA -2.828 55.315 58.000 0.238 0.000 0.944 187 F CB 1.110 40.262 39.000 0.252 0.000 1.175 187 F HN -0.366 nan 8.300 nan 0.000 0.468 188 P HA 0.229 nan 4.420 nan 0.000 0.287 188 P C -1.009 176.203 177.300 -0.146 0.000 1.296 188 P CA -0.585 62.502 63.100 -0.021 0.000 0.811 188 P CB 0.921 32.176 31.700 -0.741 0.000 1.211 189 E N 0.226 120.274 120.200 -0.254 0.000 2.408 189 E HA 0.028 4.378 4.350 0.000 0.000 0.259 189 E C -1.562 175.012 176.600 -0.043 0.000 1.110 189 E CA -1.270 54.939 56.400 -0.318 0.000 0.929 189 E CB -0.546 29.062 29.700 -0.153 0.000 0.971 189 E HN 0.329 nan 8.360 nan 0.000 0.438 190 P HA -0.182 nan 4.420 nan 0.000 0.215 190 P C -0.263 177.166 177.300 0.215 0.000 1.163 190 P CA 1.519 64.671 63.100 0.086 0.000 0.894 190 P CB 0.250 31.978 31.700 0.047 0.000 0.791 191 E N -0.131 120.177 120.200 0.180 0.000 2.113 191 E HA 0.398 4.748 4.350 0.000 0.000 0.273 191 E C -0.270 176.474 176.600 0.240 0.000 0.924 191 E CA -0.480 56.022 56.400 0.169 0.000 0.764 191 E CB 0.759 30.505 29.700 0.076 0.000 1.104 191 E HN 0.205 nan 8.360 nan 0.000 0.406 192 F N -0.674 119.295 119.950 0.031 0.000 2.715 192 F HA 0.727 5.254 4.527 0.000 0.000 0.318 192 F C -0.664 175.171 175.800 0.060 0.000 1.141 192 F CA -0.952 57.076 58.000 0.046 0.000 0.950 192 F CB 1.985 41.019 39.000 0.056 0.000 1.374 192 F HN 0.083 nan 8.300 nan 0.000 0.477 193 T N -0.219 114.321 114.554 -0.023 0.000 2.906 193 T HA 0.263 4.614 4.350 0.000 0.000 0.295 193 T C 0.161 174.941 174.700 0.133 0.000 1.061 193 T CA -0.325 61.717 62.100 -0.097 0.000 1.000 193 T CB 2.169 71.033 68.868 -0.007 0.000 1.103 193 T HN 0.866 nan 8.240 nan 0.000 0.486 194 Q N 0.757 120.601 119.800 0.074 0.000 2.119 194 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 194 Q C 2.317 178.248 176.000 -0.116 0.000 0.972 194 Q CA 1.923 57.800 55.803 0.124 0.000 0.847 194 Q CB -0.002 28.803 28.738 0.112 0.000 0.903 194 Q HN 0.836 nan 8.270 nan 0.000 0.433 195 S N 0.392 115.850 115.700 -0.403 0.000 2.402 195 S HA -0.101 4.370 4.470 0.000 0.000 0.229 195 S C 1.674 176.168 174.600 -0.176 0.000 1.021 195 S CA 0.774 58.560 58.200 -0.691 0.000 0.974 195 S CB -0.067 62.745 63.200 -0.647 0.000 0.800 195 S HN 0.209 nan 8.310 nan 0.000 0.484 196 K N -0.096 120.264 120.400 -0.067 0.000 2.137 196 K HA 0.057 4.378 4.320 0.000 0.000 0.202 196 K C 1.991 178.549 176.600 -0.069 0.000 1.052 196 K CA 0.937 57.198 56.287 -0.043 0.000 0.961 196 K CB -0.369 32.150 32.500 0.031 0.000 0.741 196 K HN 0.525 nan 8.250 nan 0.000 0.452 197 Y N 1.963 122.243 120.300 -0.033 0.000 2.200 197 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 197 Y C 1.717 177.497 175.900 -0.201 0.000 1.137 197 Y CA 1.138 59.213 58.100 -0.042 0.000 1.163 197 Y CB -0.250 38.264 38.460 0.089 0.000 0.988 197 Y HN -0.105 nan 8.280 nan 0.000 0.518 198 L N 0.275 121.329 121.223 -0.283 0.000 2.633 198 L HA -0.164 4.176 4.340 0.000 0.000 0.235 198 L C 2.050 178.433 176.870 -0.813 0.000 1.163 198 L CA 0.473 55.069 54.840 -0.406 0.000 0.859 198 L CB -0.464 41.673 42.059 0.129 0.000 0.973 198 L HN 0.379 nan 8.230 nan 0.000 0.451 199 M N 0.070 119.097 119.600 -0.955 0.000 2.629 199 M HA -0.143 4.337 4.480 0.000 0.000 0.257 199 M C 2.074 177.908 176.300 -0.777 0.000 1.071 199 M CA 1.255 55.888 55.300 -1.113 0.000 1.077 199 M CB -0.273 31.903 32.600 -0.706 0.000 1.423 199 M HN 0.397 nan 8.290 nan 0.000 0.508 200 I N -3.216 116.813 120.570 -0.901 0.000 2.756 200 I HA -0.219 3.951 4.170 0.000 0.000 0.262 200 I C 1.063 176.754 176.117 -0.709 0.000 1.225 200 I CA 1.297 62.047 61.300 -0.917 0.000 1.472 200 I CB -0.712 36.451 38.000 -1.395 0.000 1.094 200 I HN 0.151 nan 8.210 nan 0.000 0.454 201 Y N 1.194 121.262 120.300 -0.387 0.000 2.457 201 Y HA 0.229 4.779 4.550 0.000 0.000 0.263 201 Y C 2.300 178.168 175.900 -0.052 0.000 1.164 201 Y CA -0.568 57.433 58.100 -0.164 0.000 1.274 201 Y CB -0.552 37.887 38.460 -0.035 0.000 1.097 201 Y HN 0.130 nan 8.280 nan 0.000 0.523 202 K N 1.149 121.553 120.400 0.006 0.000 2.211 202 K HA -0.205 4.115 4.320 0.000 0.000 0.204 202 K C 1.181 177.822 176.600 0.068 0.000 1.047 202 K CA 1.897 58.245 56.287 0.102 0.000 0.935 202 K CB -0.040 32.453 32.500 -0.012 0.000 0.728 202 K HN 0.402 nan 8.250 nan 0.000 0.452 203 D N -0.489 119.916 120.400 0.007 0.000 2.347 203 D HA -0.165 4.475 4.640 0.000 0.000 0.215 203 D C 0.250 176.563 176.300 0.021 0.000 0.976 203 D CA 0.527 54.524 54.000 -0.006 0.000 0.884 203 D CB -0.495 40.267 40.800 -0.064 0.000 0.915 203 D HN 0.218 nan 8.370 nan 0.000 0.526 204 N N -0.175 118.554 118.700 0.047 0.000 2.735 204 N HA -0.244 4.496 4.740 0.000 0.000 0.248 204 N C -1.021 174.497 175.510 0.013 0.000 1.083 204 N CA 0.829 53.903 53.050 0.039 0.000 0.703 204 N CB -1.210 37.304 38.487 0.044 0.000 1.005 204 N HN 0.358 nan 8.380 nan 0.000 0.550 205 E N 0.411 120.595 120.200 -0.027 0.000 2.417 205 E HA 0.168 4.519 4.350 0.000 0.000 0.261 205 E C 0.038 176.613 176.600 -0.042 0.000 1.000 205 E CA 0.538 56.877 56.400 -0.103 0.000 0.919 205 E CB 0.350 29.854 29.700 -0.326 0.000 0.955 205 E HN 0.330 nan 8.360 nan 0.000 0.455 206 T N 2.374 116.918 114.554 -0.018 0.000 2.885 206 T HA 0.718 5.069 4.350 0.000 0.000 0.285 206 T C -0.289 174.424 174.700 0.022 0.000 1.019 206 T CA -0.942 61.160 62.100 0.003 0.000 1.010 206 T CB 0.637 69.518 68.868 0.021 0.000 1.022 206 T HN 0.297 nan 8.240 nan 0.000 0.466 207 L N 1.242 122.480 121.223 0.024 0.000 2.309 207 L HA 0.604 4.944 4.340 0.000 0.000 0.261 207 L C -0.244 176.641 176.870 0.026 0.000 1.021 207 L CA -1.284 53.585 54.840 0.048 0.000 0.823 207 L CB 1.536 43.639 42.059 0.073 0.000 1.366 207 L HN 0.614 nan 8.230 nan 0.000 0.423 208 D N 0.284 120.701 120.400 0.030 0.000 2.336 208 D HA 0.077 4.717 4.640 0.000 0.000 0.249 208 D C 0.944 177.251 176.300 0.011 0.000 1.213 208 D CA 0.024 54.032 54.000 0.014 0.000 0.870 208 D CB 1.432 42.241 40.800 0.015 0.000 1.076 208 D HN 0.639 nan 8.370 nan 0.000 0.483 209 S N 3.060 118.759 115.700 -0.001 0.000 2.537 209 S HA -0.187 4.283 4.470 0.000 0.000 0.240 209 S C 1.422 176.017 174.600 -0.008 0.000 0.981 209 S CA 0.365 58.562 58.200 -0.005 0.000 0.948 209 S CB 0.051 63.241 63.200 -0.017 0.000 0.759 209 S HN 0.463 nan 8.310 nan 0.000 0.531 210 N N 2.053 120.750 118.700 -0.006 0.000 2.368 210 N HA -0.029 4.711 4.740 0.000 0.000 0.176 210 N C 1.326 176.831 175.510 -0.008 0.000 1.021 210 N CA 1.565 54.610 53.050 -0.009 0.000 0.888 210 N CB -0.115 38.368 38.487 -0.007 0.000 0.995 210 N HN 0.600 nan 8.380 nan 0.000 0.437 211 T N -3.273 111.280 114.554 -0.001 0.000 3.132 211 T HA 0.389 4.739 4.350 0.000 0.000 0.274 211 T C 0.106 174.808 174.700 0.003 0.000 1.011 211 T CA -0.571 61.529 62.100 -0.001 0.000 0.899 211 T CB -0.035 68.836 68.868 0.005 0.000 1.089 211 T HN -0.157 nan 8.240 nan 0.000 0.543 212 S N 1.849 117.554 115.700 0.007 0.000 2.541 212 S HA 0.552 5.023 4.470 0.000 0.000 0.283 212 S C -0.368 174.225 174.600 -0.012 0.000 1.196 212 S CA -0.753 57.458 58.200 0.018 0.000 1.062 212 S CB 1.555 64.789 63.200 0.055 0.000 1.009 212 S HN 0.475 nan 8.310 nan 0.000 0.502 213 Q N 1.160 120.943 119.800 -0.029 0.000 2.387 213 Q HA 0.676 5.016 4.340 0.000 0.000 0.273 213 Q C -1.180 174.738 176.000 -0.137 0.000 1.089 213 Q CA -0.586 55.167 55.803 -0.084 0.000 0.824 213 Q CB 2.204 30.892 28.738 -0.084 0.000 1.367 213 Q HN 0.550 nan 8.270 nan 0.000 0.443 214 I N 0.894 121.332 120.570 -0.221 0.000 2.582 214 I HA 0.369 4.539 4.170 0.000 0.000 0.292 214 I C -0.859 175.049 176.117 -0.350 0.000 1.066 214 I CA -0.498 60.587 61.300 -0.359 0.000 1.053 214 I CB 2.275 40.024 38.000 -0.419 0.000 1.241 214 I HN 0.501 nan 8.210 nan 0.000 0.421 215 E N 4.582 124.561 120.200 -0.369 0.000 2.272 215 E HA 0.610 4.961 4.350 0.000 0.000 0.269 215 E C -1.528 174.788 176.600 -0.474 0.000 0.877 215 E CA -0.761 55.405 56.400 -0.390 0.000 0.755 215 E CB 3.324 32.889 29.700 -0.226 0.000 1.192 215 E HN 0.174 nan 8.360 nan 0.000 0.422 216 V N 3.378 122.926 119.914 -0.609 0.000 2.487 216 V HA 0.343 4.463 4.120 0.000 0.000 0.298 216 V C -1.374 174.231 176.094 -0.814 0.000 1.028 216 V CA -0.711 61.254 62.300 -0.560 0.000 0.860 216 V CB 0.776 32.444 31.823 -0.259 0.000 0.991 216 V HN 0.595 nan 8.190 nan 0.000 0.427 217 Y N 5.568 125.410 120.300 -0.764 0.000 2.328 217 Y HA 0.729 5.279 4.550 0.000 0.000 0.336 217 Y C -0.060 175.540 175.900 -0.499 0.000 0.960 217 Y CA -0.565 57.132 58.100 -0.672 0.000 1.134 217 Y CB 1.535 39.405 38.460 -0.984 0.000 1.166 217 Y HN 0.423 nan 8.280 nan 0.000 0.464 218 L N 2.837 123.951 121.223 -0.182 0.000 2.333 218 L HA 0.844 5.184 4.340 0.000 0.000 0.263 218 L C -0.202 176.689 176.870 0.036 0.000 1.014 218 L CA -0.937 53.834 54.840 -0.115 0.000 0.820 218 L CB 2.679 44.494 42.059 -0.407 0.000 1.352 218 L HN 0.633 nan 8.230 nan 0.000 0.421 219 T N -2.640 112.011 114.554 0.161 0.000 2.896 219 T HA 0.734 5.084 4.350 0.000 0.000 0.297 219 T C -0.317 174.548 174.700 0.274 0.000 1.108 219 T CA -0.561 61.646 62.100 0.179 0.000 1.004 219 T CB 2.054 71.001 68.868 0.132 0.000 1.159 219 T HN 0.726 nan 8.240 nan 0.000 0.499 220 T N 0.000 114.667 114.554 0.188 0.000 3.816 220 T HA 0.000 4.350 4.350 0.000 0.000 0.228 220 T CA 0.000 62.174 62.100 0.123 0.000 1.349 220 T CB 0.000 68.910 68.868 0.070 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658