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 1pn2_1_A DATA FIRST_RESID 4 DATA SEQUENCE DPVWRFDDRD VILYNIALGA TTKQLKYVYE NDSDFQVIPT FGHLITFNSG DATA SEQUENCE KSQNSFAKLL RNFNPXLLLH GEHYLKVHSW PPPTEGEIKT TFEPIATTPK DATA SEQUENCE GTNVVIVHGS KSVDNKSGEL IYSNEATYFI RNCQADNKVY ADRPAFATNQ DATA SEQUENCE FLAPKRAPDY QVDVPVSEDL AALYRLSGDR NPLHIDPNFA KGAKFPKPIL DATA SEQUENCE HGXCTYGLSA KALIDKFGXF NEIKARFTGI VFPGETLRVL AWKESDDTIV DATA SEQUENCE FQTHVVDRGT IAINNAAIKL VG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.378 176.300 0.130 0.000 2.045 4 D CA 0.000 54.076 54.000 0.126 0.000 0.868 4 D CB 0.000 40.872 40.800 0.120 0.000 0.688 5 P HA 0.143 nan 4.420 nan 0.000 0.265 5 P C -0.507 176.898 177.300 0.175 0.000 1.193 5 P CA -0.330 62.858 63.100 0.147 0.000 0.765 5 P CB 0.611 32.402 31.700 0.153 0.000 0.823 6 V N 4.329 124.341 119.914 0.164 0.000 2.370 6 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 6 V C -0.534 175.730 176.094 0.283 0.000 1.029 6 V CA -0.465 61.950 62.300 0.190 0.000 0.870 6 V CB 0.859 32.758 31.823 0.127 0.000 0.984 6 V HN 0.604 nan 8.190 nan 0.000 0.451 7 W N 7.169 128.537 121.300 0.113 0.000 2.291 7 W HA 0.524 5.184 4.660 -0.000 0.000 0.312 7 W C 0.090 176.746 176.519 0.229 0.000 1.061 7 W CA -1.447 55.986 57.345 0.146 0.000 1.296 7 W CB 0.732 30.264 29.460 0.121 0.000 1.223 7 W HN 0.452 nan 8.180 nan 0.000 0.421 8 R N 7.152 127.736 120.500 0.141 0.000 2.229 8 R HA 0.473 4.813 4.340 -0.000 0.000 0.332 8 R C -0.961 175.235 176.300 -0.173 0.000 0.989 8 R CA -0.639 55.402 56.100 -0.097 0.000 0.842 8 R CB 0.721 31.011 30.300 -0.017 0.000 1.119 8 R HN 0.426 nan 8.270 nan 0.000 0.456 9 F N -0.131 119.562 119.950 -0.428 0.000 2.603 9 F HA 0.675 5.202 4.527 0.000 0.000 0.317 9 F C -0.803 174.908 175.800 -0.148 0.000 1.066 9 F CA -1.272 56.526 58.000 -0.337 0.000 0.941 9 F CB 1.617 40.207 39.000 -0.683 0.000 1.291 9 F HN 0.447 nan 8.300 nan 0.000 0.472 10 D N -0.631 119.814 120.400 0.075 0.000 2.825 10 D HA 0.186 4.826 4.640 -0.000 0.000 0.327 10 D C 0.115 176.504 176.300 0.147 0.000 1.277 10 D CA -0.180 53.830 54.000 0.017 0.000 0.950 10 D CB 0.118 40.899 40.800 -0.031 0.000 1.438 10 D HN 0.518 nan 8.370 nan 0.000 0.526 11 D N -0.167 120.310 120.400 0.129 0.000 2.158 11 D HA -0.257 4.383 4.640 -0.000 0.000 0.197 11 D C 1.700 178.127 176.300 0.212 0.000 0.995 11 D CA 1.440 55.576 54.000 0.226 0.000 0.846 11 D CB -0.223 40.620 40.800 0.072 0.000 0.941 11 D HN 0.418 nan 8.370 nan 0.000 0.456 12 R N 0.673 121.262 120.500 0.148 0.000 2.083 12 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 12 R C 1.434 177.854 176.300 0.200 0.000 1.137 12 R CA 1.830 58.020 56.100 0.150 0.000 0.951 12 R CB -0.152 30.218 30.300 0.117 0.000 0.851 12 R HN 0.172 nan 8.270 nan 0.000 0.434 13 D N -0.053 120.495 120.400 0.247 0.000 2.117 13 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 13 D C 1.998 178.508 176.300 0.351 0.000 0.987 13 D CA 1.263 55.478 54.000 0.357 0.000 0.829 13 D CB -0.165 40.946 40.800 0.518 0.000 0.961 13 D HN 0.127 nan 8.370 nan 0.000 0.460 14 V N 1.541 121.544 119.914 0.148 0.000 2.295 14 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 14 V C 2.561 178.730 176.094 0.125 0.000 1.049 14 V CA 1.213 63.441 62.300 -0.121 0.000 1.024 14 V CB -0.327 31.362 31.823 -0.223 0.000 0.648 14 V HN 0.163 nan 8.190 nan 0.000 0.447 15 I N -0.704 120.003 120.570 0.228 0.000 2.286 15 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 15 I C 2.359 178.593 176.117 0.195 0.000 1.104 15 I CA 1.087 62.532 61.300 0.243 0.000 1.397 15 I CB -0.330 37.818 38.000 0.248 0.000 1.072 15 I HN 0.314 nan 8.210 nan 0.000 0.417 16 L N 0.365 121.708 121.223 0.199 0.000 2.012 16 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 16 L C 2.494 179.479 176.870 0.192 0.000 1.073 16 L CA 1.993 56.938 54.840 0.174 0.000 0.748 16 L CB -1.042 41.120 42.059 0.172 0.000 0.891 16 L HN 0.217 nan 8.230 nan 0.000 0.431 17 Y N 0.753 121.140 120.300 0.145 0.000 2.097 17 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 17 Y C 2.492 178.468 175.900 0.127 0.000 1.152 17 Y CA 2.275 60.475 58.100 0.168 0.000 1.136 17 Y CB -0.465 38.204 38.460 0.348 0.000 0.975 17 Y HN 0.372 nan 8.280 nan 0.000 0.498 18 N N 0.524 119.287 118.700 0.105 0.000 2.104 18 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 18 N C 2.020 177.493 175.510 -0.061 0.000 1.024 18 N CA 1.982 54.999 53.050 -0.055 0.000 0.853 18 N CB -0.578 37.915 38.487 0.010 0.000 1.008 18 N HN 0.461 nan 8.380 nan 0.000 0.424 19 I N 1.023 121.611 120.570 0.030 0.000 2.226 19 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 19 I C 2.195 178.316 176.117 0.007 0.000 1.100 19 I CA 1.026 62.348 61.300 0.037 0.000 1.374 19 I CB -0.346 37.697 38.000 0.072 0.000 1.057 19 I HN 0.074 nan 8.210 nan 0.000 0.413 20 A N 0.647 123.468 122.820 0.002 0.000 2.024 20 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 20 A C 2.081 179.648 177.584 -0.028 0.000 1.164 20 A CA 1.260 53.315 52.037 0.029 0.000 0.643 20 A CB -0.673 18.398 19.000 0.119 0.000 0.806 20 A HN 0.464 nan 8.150 nan 0.000 0.451 21 L N -1.427 119.719 121.223 -0.129 0.000 2.629 21 L HA 0.240 4.580 4.340 -0.000 0.000 0.230 21 L C 1.487 178.299 176.870 -0.097 0.000 1.151 21 L CA 0.514 55.264 54.840 -0.150 0.000 0.924 21 L CB -0.319 41.591 42.059 -0.249 0.000 1.137 21 L HN 0.581 nan 8.230 nan 0.000 0.457 22 G N 0.066 108.833 108.800 -0.055 0.000 2.159 22 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.227 22 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.227 22 G C 0.399 175.302 174.900 0.004 0.000 0.986 22 G CA -0.104 44.986 45.100 -0.018 0.000 0.651 22 G HN 0.460 nan 8.290 nan 0.000 0.523 23 A N 0.517 123.331 122.820 -0.009 0.000 2.477 23 A HA 0.712 5.032 4.320 -0.000 0.000 0.246 23 A C 0.926 178.572 177.584 0.103 0.000 1.078 23 A CA 1.522 53.603 52.037 0.073 0.000 0.770 23 A CB 0.274 19.322 19.000 0.078 0.000 1.011 23 A HN 1.882 nan 8.150 nan 0.000 0.494 24 T N -1.980 112.651 114.554 0.128 0.000 2.858 24 T HA 0.520 4.869 4.350 -0.000 0.000 0.285 24 T C 1.082 175.845 174.700 0.104 0.000 1.052 24 T CA 0.233 62.391 62.100 0.097 0.000 1.009 24 T CB 0.789 69.699 68.868 0.069 0.000 1.241 24 T HN 1.050 nan 8.240 nan 0.000 0.542 25 T N -1.728 112.869 114.554 0.071 0.000 3.098 25 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 25 T C 1.353 176.082 174.700 0.049 0.000 1.145 25 T CA 0.592 62.726 62.100 0.057 0.000 1.092 25 T CB -0.579 68.304 68.868 0.025 0.000 0.908 25 T HN 0.686 nan 8.240 nan 0.000 0.526 26 K N 0.800 121.231 120.400 0.052 0.000 2.362 26 K HA 0.049 4.369 4.320 -0.000 0.000 0.200 26 K C 0.992 177.618 176.600 0.043 0.000 1.046 26 K CA 0.767 57.079 56.287 0.042 0.000 0.952 26 K CB 0.056 32.581 32.500 0.042 0.000 0.753 26 K HN 0.499 nan 8.250 nan 0.000 0.466 27 Q N 0.804 120.645 119.800 0.068 0.000 2.965 27 Q HA 0.131 4.471 4.340 -0.000 0.000 0.288 27 Q C -0.095 175.939 176.000 0.057 0.000 0.974 27 Q CA -0.303 55.524 55.803 0.039 0.000 0.849 27 Q CB 0.980 29.777 28.738 0.098 0.000 1.280 27 Q HN 0.008 nan 8.270 nan 0.000 0.441 28 L N 1.328 122.587 121.223 0.060 0.000 2.261 28 L HA -0.230 4.110 4.340 -0.000 0.000 0.216 28 L C 2.197 179.155 176.870 0.146 0.000 1.114 28 L CA 1.846 56.764 54.840 0.129 0.000 0.777 28 L CB -0.683 41.460 42.059 0.140 0.000 0.910 28 L HN 0.504 nan 8.230 nan 0.000 0.440 29 K N -2.076 118.328 120.400 0.007 0.000 2.280 29 K HA -0.209 4.111 4.320 -0.000 0.000 0.202 29 K C 1.664 178.274 176.600 0.017 0.000 1.047 29 K CA 1.557 57.819 56.287 -0.041 0.000 0.942 29 K CB -0.416 31.934 32.500 -0.249 0.000 0.739 29 K HN 0.187 nan 8.250 nan 0.000 0.457 30 Y N 0.747 121.139 120.300 0.154 0.000 2.476 30 Y HA 0.055 4.605 4.550 -0.000 0.000 0.283 30 Y C 2.108 178.158 175.900 0.249 0.000 1.109 30 Y CA 0.180 58.355 58.100 0.125 0.000 1.246 30 Y CB 0.516 39.018 38.460 0.070 0.000 1.068 30 Y HN 0.086 nan 8.280 nan 0.000 0.552 31 V N -4.195 115.958 119.914 0.398 0.000 3.477 31 V HA 0.296 4.416 4.120 -0.000 0.000 0.297 31 V C -0.795 175.480 176.094 0.302 0.000 1.433 31 V CA -0.121 62.370 62.300 0.318 0.000 1.052 31 V CB -0.239 31.713 31.823 0.215 0.000 0.895 31 V HN 0.084 nan 8.190 nan 0.000 0.438 32 Y N 2.749 123.108 120.300 0.099 0.000 2.329 32 Y HA 0.498 5.048 4.550 -0.000 0.000 0.328 32 Y C 1.155 176.790 175.900 -0.442 0.000 0.992 32 Y CA -1.768 56.266 58.100 -0.110 0.000 1.151 32 Y CB 1.990 40.413 38.460 -0.061 0.000 1.150 32 Y HN 0.328 nan 8.280 nan 0.000 0.450 33 E N 2.319 121.951 120.200 -0.946 0.000 2.338 33 E HA -0.158 4.192 4.350 -0.000 0.000 0.197 33 E C -0.335 175.560 176.600 -1.176 0.000 1.007 33 E CA 1.195 56.596 56.400 -1.665 0.000 0.849 33 E CB 0.053 29.177 29.700 -0.961 0.000 0.774 33 E HN 0.606 nan 8.360 nan 0.000 0.506 34 N N 1.397 119.249 118.700 -1.413 0.000 2.280 34 N HA 0.016 4.756 4.740 -0.000 0.000 0.192 34 N C -0.479 174.637 175.510 -0.656 0.000 1.109 34 N CA 0.036 52.510 53.050 -0.959 0.000 0.855 34 N CB 0.048 38.044 38.487 -0.818 0.000 0.974 34 N HN 0.262 nan 8.380 nan 0.000 0.482 35 D N 0.219 120.261 120.400 -0.597 0.000 2.455 35 D HA -0.025 4.615 4.640 -0.000 0.000 0.241 35 D C 1.417 177.672 176.300 -0.074 0.000 1.138 35 D CA 0.121 54.028 54.000 -0.156 0.000 0.877 35 D CB 0.924 41.729 40.800 0.009 0.000 1.187 35 D HN 0.089 nan 8.370 nan 0.000 0.451 36 S N 2.223 117.902 115.700 -0.035 0.000 2.442 36 S HA -0.208 4.262 4.470 -0.000 0.000 0.236 36 S C 1.217 175.818 174.600 0.002 0.000 1.007 36 S CA 0.924 59.112 58.200 -0.019 0.000 0.965 36 S CB 0.112 63.304 63.200 -0.014 0.000 0.773 36 S HN 0.568 nan 8.310 nan 0.000 0.504 37 D N -0.046 120.360 120.400 0.010 0.000 2.501 37 D HA 0.299 4.939 4.640 -0.000 0.000 0.226 37 D C -0.449 175.860 176.300 0.016 0.000 1.198 37 D CA -0.911 53.086 54.000 -0.004 0.000 0.830 37 D CB -0.390 40.388 40.800 -0.038 0.000 1.014 37 D HN 0.317 nan 8.370 nan 0.000 0.496 38 F N 2.877 122.763 119.950 -0.106 0.000 2.612 38 F HA 0.105 4.632 4.527 0.000 0.000 0.389 38 F C 0.333 176.086 175.800 -0.079 0.000 1.055 38 F CA 0.539 58.480 58.000 -0.098 0.000 1.232 38 F CB 0.121 39.049 39.000 -0.120 0.000 1.044 38 F HN 0.124 nan 8.300 nan 0.000 0.560 39 Q N 4.128 123.522 119.800 -0.676 0.000 2.630 39 Q HA 0.640 4.980 4.340 -0.000 0.000 0.295 39 Q C -2.240 173.484 176.000 -0.461 0.000 0.944 39 Q CA -1.269 54.216 55.803 -0.530 0.000 0.766 39 Q CB 1.891 30.496 28.738 -0.222 0.000 1.471 39 Q HN 0.524 nan 8.270 nan 0.000 0.416 40 V N 1.784 121.476 119.914 -0.370 0.000 2.581 40 V HA 0.474 4.594 4.120 -0.000 0.000 0.303 40 V C -0.422 175.609 176.094 -0.104 0.000 1.041 40 V CA -0.970 61.159 62.300 -0.285 0.000 0.907 40 V CB 1.476 32.983 31.823 -0.527 0.000 0.994 40 V HN 0.761 nan 8.190 nan 0.000 0.442 41 I N 9.567 130.120 120.570 -0.029 0.000 2.662 41 I HA 0.167 4.337 4.170 -0.000 0.000 0.285 41 I C -0.984 175.222 176.117 0.148 0.000 1.161 41 I CA -0.897 60.419 61.300 0.026 0.000 1.415 41 I CB 1.072 39.066 38.000 -0.010 0.000 1.385 41 I HN 0.594 nan 8.210 nan 0.000 0.552 42 P HA -0.138 nan 4.420 nan 0.000 0.226 42 P C 1.287 178.728 177.300 0.235 0.000 1.153 42 P CA 1.105 64.273 63.100 0.113 0.000 0.777 42 P CB -0.230 31.485 31.700 0.025 0.000 0.794 43 T N -3.662 111.116 114.554 0.373 0.000 2.946 43 T HA -0.194 4.156 4.350 -0.000 0.000 0.271 43 T C 1.533 176.411 174.700 0.297 0.000 1.104 43 T CA 0.307 62.674 62.100 0.446 0.000 1.114 43 T CB -1.531 67.708 68.868 0.618 0.000 0.867 43 T HN -0.074 nan 8.240 nan 0.000 0.513 44 F N 3.041 122.912 119.950 -0.132 0.000 2.176 44 F HA -0.098 4.429 4.527 -0.000 0.000 0.301 44 F C 2.282 177.740 175.800 -0.569 0.000 1.071 44 F CA 1.301 58.863 58.000 -0.729 0.000 1.289 44 F CB -0.834 37.827 39.000 -0.565 0.000 1.028 44 F HN 0.290 nan 8.300 nan 0.000 0.494 45 G N -0.892 107.501 108.800 -0.679 0.000 2.509 45 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 45 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 45 G C 1.601 176.078 174.900 -0.705 0.000 1.124 45 G CA 0.829 45.038 45.100 -1.486 0.000 0.776 45 G HN 0.673 nan 8.290 nan 0.000 0.547 46 H N 0.383 119.193 119.070 -0.434 0.000 2.462 46 H HA 0.114 4.670 4.556 -0.000 0.000 0.292 46 H C 2.197 177.316 175.328 -0.348 0.000 1.049 46 H CA 0.493 56.379 56.048 -0.270 0.000 1.334 46 H CB -0.432 29.176 29.762 -0.255 0.000 1.404 46 H HN 0.308 nan 8.280 nan 0.000 0.544 47 L N 1.228 121.676 121.223 -1.291 0.000 2.129 47 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 47 L C 2.675 178.992 176.870 -0.921 0.000 1.087 47 L CA 1.404 55.478 54.840 -1.277 0.000 0.757 47 L CB -0.605 40.646 42.059 -1.347 0.000 0.896 47 L HN 0.328 nan 8.230 nan 0.000 0.434 48 I N -3.203 116.890 120.570 -0.795 0.000 2.657 48 I HA -0.208 3.962 4.170 -0.000 0.000 0.261 48 I C 2.101 178.140 176.117 -0.131 0.000 1.212 48 I CA 1.572 62.622 61.300 -0.415 0.000 1.453 48 I CB -1.371 36.525 38.000 -0.174 0.000 1.092 48 I HN -0.000 nan 8.210 nan 0.000 0.452 49 T N 0.569 114.976 114.554 -0.245 0.000 2.833 49 T HA -0.016 4.334 4.350 -0.000 0.000 0.269 49 T C 1.157 175.551 174.700 -0.510 0.000 1.054 49 T CA 1.891 63.816 62.100 -0.292 0.000 1.135 49 T CB -0.344 68.211 68.868 -0.521 0.000 0.869 49 T HN 0.422 nan 8.240 nan 0.000 0.466 50 F N 0.922 120.839 119.950 -0.054 0.000 2.752 50 F HA 0.290 4.817 4.527 -0.000 0.000 0.310 50 F C 1.728 177.454 175.800 -0.124 0.000 1.097 50 F CA -0.549 57.424 58.000 -0.045 0.000 1.238 50 F CB -0.105 38.898 39.000 0.005 0.000 1.061 50 F HN 0.122 nan 8.300 nan 0.000 0.591 51 N N 0.295 118.928 118.700 -0.111 0.000 2.336 51 N HA 0.023 4.763 4.740 -0.000 0.000 0.189 51 N C 0.091 175.507 175.510 -0.158 0.000 1.113 51 N CA 0.569 53.498 53.050 -0.202 0.000 0.858 51 N CB -0.091 38.103 38.487 -0.489 0.000 0.970 51 N HN 0.177 nan 8.380 nan 0.000 0.471 52 S N -2.853 112.781 115.700 -0.110 0.000 2.667 52 S HA 0.710 5.180 4.470 -0.000 0.000 0.292 52 S C 0.926 175.469 174.600 -0.094 0.000 1.126 52 S CA -0.376 57.775 58.200 -0.082 0.000 0.881 52 S CB 1.395 64.561 63.200 -0.057 0.000 1.132 52 S HN 0.017 nan 8.310 nan 0.000 0.492 53 G N 0.406 109.153 108.800 -0.090 0.000 2.426 53 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.214 53 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.214 53 G C 1.063 175.860 174.900 -0.172 0.000 1.156 53 G CA 0.357 45.392 45.100 -0.108 0.000 0.802 53 G HN 0.742 nan 8.290 nan 0.000 0.534 54 K N 1.285 121.575 120.400 -0.183 0.000 2.555 54 K HA 0.004 4.324 4.320 -0.000 0.000 0.193 54 K C 2.343 178.600 176.600 -0.570 0.000 1.032 54 K CA 1.089 57.219 56.287 -0.261 0.000 1.004 54 K CB 0.022 32.434 32.500 -0.146 0.000 0.804 54 K HN 0.415 nan 8.250 nan 0.000 0.496 55 S N -0.749 114.592 115.700 -0.598 0.000 2.439 55 S HA -0.002 4.468 4.470 -0.000 0.000 0.224 55 S C 1.607 176.002 174.600 -0.342 0.000 1.029 55 S CA 0.016 57.712 58.200 -0.840 0.000 0.946 55 S CB 0.150 63.138 63.200 -0.354 0.000 0.797 55 S HN 0.239 nan 8.310 nan 0.000 0.504 56 Q N 1.144 120.779 119.800 -0.274 0.000 2.390 56 Q HA 0.276 4.616 4.340 -0.000 0.000 0.216 56 Q C 1.078 176.720 176.000 -0.597 0.000 0.916 56 Q CA 0.538 56.141 55.803 -0.333 0.000 0.911 56 Q CB -0.492 28.143 28.738 -0.171 0.000 1.035 56 Q HN 0.495 nan 8.270 nan 0.000 0.541 57 N N 1.021 119.449 118.700 -0.453 0.000 2.457 57 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 57 N C 1.669 176.938 175.510 -0.401 0.000 1.050 57 N CA 1.079 53.886 53.050 -0.405 0.000 0.906 57 N CB -0.013 38.334 38.487 -0.234 0.000 0.968 57 N HN 0.237 nan 8.380 nan 0.000 0.445 58 S N -0.006 115.467 115.700 -0.377 0.000 2.461 58 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 58 S C 1.524 176.043 174.600 -0.136 0.000 1.005 58 S CA 0.270 58.350 58.200 -0.200 0.000 0.942 58 S CB -0.482 62.631 63.200 -0.146 0.000 0.776 58 S HN 0.444 nan 8.310 nan 0.000 0.514 59 F N 0.455 120.157 119.950 -0.413 0.000 2.694 59 F HA 0.712 5.239 4.527 -0.000 0.000 0.292 59 F C 1.697 177.266 175.800 -0.386 0.000 1.121 59 F CA -0.310 57.401 58.000 -0.482 0.000 1.352 59 F CB -0.332 38.060 39.000 -1.013 0.000 1.107 59 F HN 0.182 nan 8.300 nan 0.000 0.597 60 A N 0.991 123.173 122.820 -1.063 0.000 2.247 60 A HA 0.056 4.376 4.320 -0.000 0.000 0.205 60 A C 1.848 179.224 177.584 -0.345 0.000 1.261 60 A CA 0.442 52.010 52.037 -0.781 0.000 0.853 60 A CB -0.933 17.587 19.000 -0.800 0.000 0.793 60 A HN 0.509 nan 8.150 nan 0.000 0.487 61 K N -0.802 119.455 120.400 -0.237 0.000 2.186 61 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 61 K C 0.795 177.360 176.600 -0.059 0.000 1.052 61 K CA 0.724 56.938 56.287 -0.122 0.000 0.965 61 K CB 0.036 32.475 32.500 -0.103 0.000 0.746 61 K HN 0.490 nan 8.250 nan 0.000 0.457 62 L N 1.098 122.297 121.223 -0.040 0.000 2.808 62 L HA 0.197 4.537 4.340 -0.000 0.000 0.246 62 L C -0.345 176.522 176.870 -0.005 0.000 1.153 62 L CA -0.406 54.442 54.840 0.012 0.000 0.956 62 L CB 0.414 42.523 42.059 0.082 0.000 1.270 62 L HN 0.011 nan 8.230 nan 0.000 0.528 63 L N 0.748 121.935 121.223 -0.060 0.000 2.334 63 L HA 0.377 4.717 4.340 -0.000 0.000 0.277 63 L C 0.108 176.972 176.870 -0.010 0.000 1.075 63 L CA 0.286 55.088 54.840 -0.064 0.000 0.804 63 L CB 1.008 42.948 42.059 -0.199 0.000 1.174 63 L HN 0.071 nan 8.230 nan 0.000 0.438 64 R N 3.285 123.798 120.500 0.022 0.000 2.532 64 R HA 0.363 4.703 4.340 -0.000 0.000 0.297 64 R C -0.474 175.863 176.300 0.061 0.000 0.984 64 R CA -0.794 55.327 56.100 0.035 0.000 0.884 64 R CB 1.261 31.574 30.300 0.021 0.000 1.182 64 R HN 0.646 nan 8.270 nan 0.000 0.442 65 N N 1.768 120.504 118.700 0.060 0.000 2.740 65 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 65 N C -0.864 174.710 175.510 0.106 0.000 1.062 65 N CA 0.645 53.728 53.050 0.055 0.000 0.704 65 N CB -0.574 37.932 38.487 0.031 0.000 0.968 65 N HN 0.395 nan 8.380 nan 0.000 0.547 66 F N 2.198 122.121 119.950 -0.044 0.000 2.472 66 F HA 0.267 4.794 4.527 -0.000 0.000 0.364 66 F C 0.500 176.272 175.800 -0.045 0.000 1.090 66 F CA -0.897 57.072 58.000 -0.051 0.000 1.188 66 F CB 0.356 39.305 39.000 -0.084 0.000 1.105 66 F HN -0.006 nan 8.300 nan 0.000 0.536 67 N N 8.440 126.840 118.700 -0.501 0.000 2.476 67 N HA 0.333 5.073 4.740 -0.000 0.000 0.257 67 N C -2.721 172.177 175.510 -1.020 0.000 0.970 67 N CA -1.694 50.946 53.050 -0.683 0.000 0.938 67 N CB 1.632 39.961 38.487 -0.264 0.000 1.144 67 N HN 0.287 nan 8.380 nan 0.000 0.500 71 L N 2.247 123.590 121.223 0.201 0.000 2.331 71 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 71 L C -0.840 176.217 176.870 0.312 0.000 1.106 71 L CA -0.019 55.006 54.840 0.308 0.000 0.824 71 L CB 0.854 43.133 42.059 0.367 0.000 1.142 71 L HN 0.033 nan 8.230 nan 0.000 0.443 72 L N 4.882 126.337 121.223 0.386 0.000 2.381 72 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 72 L C -0.635 176.532 176.870 0.494 0.000 0.997 72 L CA -0.719 54.365 54.840 0.406 0.000 0.818 72 L CB 1.816 44.121 42.059 0.411 0.000 1.310 72 L HN 0.613 nan 8.230 nan 0.000 0.416 73 H N 1.149 120.389 119.070 0.283 0.000 2.652 73 H HA 0.232 4.788 4.556 -0.000 0.000 0.298 73 H C 0.508 176.018 175.328 0.303 0.000 1.076 73 H CA -0.102 56.105 56.048 0.264 0.000 1.360 73 H CB 1.649 31.502 29.762 0.151 0.000 1.421 73 H HN 0.822 nan 8.280 nan 0.000 0.464 74 G N 3.788 112.891 108.800 0.505 0.000 2.641 74 G HA2 0.027 3.987 3.960 -0.000 0.000 0.207 74 G HA3 0.027 3.987 3.960 -0.000 0.000 0.207 74 G C -0.102 174.981 174.900 0.305 0.000 1.137 74 G CA -0.006 45.324 45.100 0.383 0.000 0.824 74 G HN 0.592 nan 8.290 nan 0.000 0.547 75 E N -0.990 119.339 120.200 0.214 0.000 2.383 75 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 75 E C -1.935 174.707 176.600 0.071 0.000 0.918 75 E CA -0.710 55.701 56.400 0.019 0.000 0.764 75 E CB 2.547 32.253 29.700 0.011 0.000 1.252 75 E HN 0.219 nan 8.360 nan 0.000 0.449 76 H N 0.635 119.661 119.070 -0.074 0.000 2.759 76 H HA 0.367 4.923 4.556 -0.000 0.000 0.354 76 H C -2.052 173.426 175.328 0.251 0.000 1.074 76 H CA -0.578 55.513 56.048 0.072 0.000 1.226 76 H CB 1.115 30.814 29.762 -0.104 0.000 1.648 76 H HN 0.514 nan 8.280 nan 0.000 0.529 77 Y N 5.603 125.688 120.300 -0.359 0.000 2.409 77 Y HA 0.552 5.102 4.550 0.000 0.000 0.343 77 Y C -2.174 173.682 175.900 -0.073 0.000 0.973 77 Y CA -1.172 56.899 58.100 -0.047 0.000 1.064 77 Y CB 1.151 39.612 38.460 0.001 0.000 1.207 77 Y HN 0.649 nan 8.280 nan 0.000 0.452 78 L N 6.312 127.235 121.223 -0.501 0.000 2.436 78 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 78 L C -1.844 174.671 176.870 -0.591 0.000 0.974 78 L CA -0.729 53.881 54.840 -0.384 0.000 0.826 78 L CB 2.002 44.146 42.059 0.141 0.000 1.291 78 L HN 0.724 nan 8.230 nan 0.000 0.406 79 K N 3.798 123.930 120.400 -0.447 0.000 2.345 79 K HA 0.739 5.059 4.320 -0.000 0.000 0.255 79 K C -1.778 174.766 176.600 -0.092 0.000 0.934 79 K CA -0.719 55.388 56.287 -0.301 0.000 0.801 79 K CB 1.976 34.254 32.500 -0.370 0.000 1.137 79 K HN 0.519 nan 8.250 nan 0.000 0.424 80 V N 5.834 125.753 119.914 0.009 0.000 2.333 80 V HA 0.181 4.301 4.120 -0.000 0.000 0.274 80 V C 0.679 176.771 176.094 -0.003 0.000 1.028 80 V CA -0.491 61.896 62.300 0.144 0.000 0.851 80 V CB 0.902 32.950 31.823 0.375 0.000 1.000 80 V HN 0.889 nan 8.190 nan 0.000 0.456 81 H N 1.772 120.883 119.070 0.069 0.000 2.547 81 H HA 0.153 4.709 4.556 -0.000 0.000 0.272 81 H C 0.928 176.287 175.328 0.051 0.000 0.971 81 H CA 0.385 56.466 56.048 0.054 0.000 1.245 81 H CB 1.007 30.783 29.762 0.024 0.000 1.440 81 H HN 0.543 nan 8.280 nan 0.000 0.540 82 S N 0.862 116.637 115.700 0.124 0.000 2.640 82 S HA 0.173 4.643 4.470 -0.000 0.000 0.320 82 S C -1.219 173.414 174.600 0.056 0.000 1.097 82 S CA -0.702 57.536 58.200 0.062 0.000 1.092 82 S CB 0.657 63.834 63.200 -0.038 0.000 0.988 82 S HN 0.333 nan 8.310 nan 0.000 0.470 83 W N 6.793 128.066 121.300 -0.045 0.000 2.520 83 W HA 0.495 5.155 4.660 0.000 0.000 0.323 83 W C -2.289 174.207 176.519 -0.038 0.000 1.062 83 W CA -1.882 55.436 57.345 -0.045 0.000 1.215 83 W CB 1.450 30.889 29.460 -0.036 0.000 1.340 83 W HN 0.539 nan 8.180 nan 0.000 0.516 84 P HA 0.347 nan 4.420 nan 0.000 0.276 84 P C -2.625 174.204 177.300 -0.785 0.000 1.252 84 P CA -1.175 61.069 63.100 -1.428 0.000 0.802 84 P CB 0.164 31.269 31.700 -0.992 0.000 1.035 85 P HA 0.155 nan 4.420 nan 0.000 0.268 85 P C -2.345 174.790 177.300 -0.275 0.000 1.205 85 P CA -0.982 61.865 63.100 -0.421 0.000 0.771 85 P CB -0.772 30.782 31.700 -0.243 0.000 0.858 86 P HA 0.078 nan 4.420 nan 0.000 0.275 86 P C 0.688 178.029 177.300 0.070 0.000 1.228 86 P CA 0.008 63.096 63.100 -0.020 0.000 0.786 86 P CB 0.299 32.043 31.700 0.074 0.000 0.927 87 T N -2.066 112.491 114.554 0.006 0.000 3.086 87 T HA 0.188 4.538 4.350 -0.000 0.000 0.250 87 T C 0.329 175.107 174.700 0.131 0.000 1.074 87 T CA -0.128 61.957 62.100 -0.025 0.000 0.988 87 T CB -0.283 68.508 68.868 -0.129 0.000 0.988 87 T HN 0.665 nan 8.240 nan 0.000 0.530 88 E N -0.952 119.275 120.200 0.045 0.000 2.388 88 E HA 0.614 4.964 4.350 -0.000 0.000 0.280 88 E C -0.382 175.744 176.600 -0.790 0.000 1.019 88 E CA -1.184 54.967 56.400 -0.415 0.000 0.806 88 E CB 1.188 30.747 29.700 -0.234 0.000 1.246 88 E HN 0.286 nan 8.360 nan 0.000 0.443 89 G N 0.895 108.876 108.800 -1.364 0.000 2.352 89 G HA2 0.202 4.162 3.960 -0.000 0.000 0.283 89 G HA3 0.202 4.162 3.960 -0.000 0.000 0.283 89 G C -1.716 172.680 174.900 -0.840 0.000 1.308 89 G CA -0.862 43.715 45.100 -0.872 0.000 0.892 89 G HN 0.527 nan 8.290 nan 0.000 0.504 90 E N -0.432 119.575 120.200 -0.322 0.000 2.199 90 E HA 0.630 4.980 4.350 -0.000 0.000 0.265 90 E C -0.822 175.819 176.600 0.069 0.000 0.882 90 E CA -0.521 55.816 56.400 -0.106 0.000 0.759 90 E CB 2.446 32.108 29.700 -0.063 0.000 1.148 90 E HN 0.404 nan 8.360 nan 0.000 0.412 91 I N 2.576 123.266 120.570 0.199 0.000 2.569 91 I HA 0.315 4.485 4.170 -0.000 0.000 0.296 91 I C -0.488 175.765 176.117 0.227 0.000 1.028 91 I CA -0.759 60.686 61.300 0.242 0.000 1.082 91 I CB 1.969 40.184 38.000 0.358 0.000 1.264 91 I HN 0.242 nan 8.210 nan 0.000 0.429 92 K N 4.146 124.642 120.400 0.159 0.000 2.244 92 K HA 0.585 4.905 4.320 -0.000 0.000 0.260 92 K C -1.260 175.401 176.600 0.103 0.000 0.951 92 K CA -0.290 56.076 56.287 0.132 0.000 0.826 92 K CB 1.607 34.160 32.500 0.089 0.000 1.108 92 K HN 0.556 nan 8.250 nan 0.000 0.433 93 T N 2.585 117.204 114.554 0.107 0.000 2.807 93 T HA 0.314 4.664 4.350 -0.000 0.000 0.279 93 T C -0.977 173.717 174.700 -0.009 0.000 0.993 93 T CA -0.509 61.589 62.100 -0.002 0.000 0.970 93 T CB 1.617 70.465 68.868 -0.033 0.000 0.950 93 T HN 0.534 nan 8.240 nan 0.000 0.441 94 T N 3.530 117.998 114.554 -0.143 0.000 2.779 94 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 94 T C -0.788 173.774 174.700 -0.231 0.000 0.987 94 T CA -0.435 61.627 62.100 -0.063 0.000 0.966 94 T CB 0.270 69.122 68.868 -0.026 0.000 0.933 94 T HN 0.320 nan 8.240 nan 0.000 0.442 95 F N 2.145 122.098 119.950 0.006 0.000 2.427 95 F HA 0.592 5.119 4.527 -0.000 0.000 0.346 95 F C 0.597 176.354 175.800 -0.072 0.000 1.120 95 F CA -0.910 57.068 58.000 -0.036 0.000 1.033 95 F CB 1.574 40.636 39.000 0.103 0.000 1.126 95 F HN 0.423 nan 8.300 nan 0.000 0.462 96 E N 5.352 125.517 120.200 -0.058 0.000 2.263 96 E HA 0.409 4.759 4.350 -0.000 0.000 0.268 96 E C -2.782 173.737 176.600 -0.135 0.000 0.884 96 E CA -2.665 53.700 56.400 -0.058 0.000 0.766 96 E CB 1.956 31.629 29.700 -0.045 0.000 1.196 96 E HN 0.085 nan 8.360 nan 0.000 0.416 97 P HA 0.084 nan 4.420 nan 0.000 0.268 97 P C 0.058 177.413 177.300 0.092 0.000 1.204 97 P CA 0.310 63.441 63.100 0.052 0.000 0.768 97 P CB 1.000 32.627 31.700 -0.121 0.000 0.842 98 I N 1.139 121.825 120.570 0.194 0.000 3.039 98 I HA 0.260 4.430 4.170 -0.000 0.000 0.270 98 I C 1.009 177.293 176.117 0.278 0.000 1.150 98 I CA 0.553 61.974 61.300 0.202 0.000 1.448 98 I CB 0.223 38.284 38.000 0.102 0.000 1.197 98 I HN 0.409 nan 8.210 nan 0.000 0.450 99 A N -0.204 122.787 122.820 0.285 0.000 2.567 99 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 99 A C -0.944 176.750 177.584 0.183 0.000 1.048 99 A CA -0.380 51.772 52.037 0.191 0.000 0.661 99 A CB 1.089 20.130 19.000 0.070 0.000 1.288 99 A HN -0.038 nan 8.150 nan 0.000 0.424 100 T N 1.058 115.680 114.554 0.113 0.000 2.933 100 T HA 0.822 5.172 4.350 -0.000 0.000 0.305 100 T C -1.075 173.655 174.700 0.049 0.000 1.092 100 T CA -0.341 61.820 62.100 0.103 0.000 1.008 100 T CB 1.986 70.933 68.868 0.131 0.000 1.102 100 T HN 0.975 nan 8.240 nan 0.000 0.469 101 T N 3.842 118.426 114.554 0.051 0.000 3.295 101 T HA 0.479 4.829 4.350 -0.000 0.000 0.331 101 T C -3.017 171.702 174.700 0.032 0.000 1.142 101 T CA -1.107 61.015 62.100 0.037 0.000 1.078 101 T CB 2.014 70.909 68.868 0.044 0.000 1.150 101 T HN 0.315 nan 8.240 nan 0.000 0.465 102 P HA 0.400 nan 4.420 nan 0.000 0.279 102 P C -0.935 176.385 177.300 0.033 0.000 1.239 102 P CA -0.571 62.537 63.100 0.013 0.000 0.789 102 P CB 0.841 32.548 31.700 0.011 0.000 0.933 103 K N 2.464 122.887 120.400 0.038 0.000 2.701 103 K HA 0.454 4.774 4.320 -0.000 0.000 0.212 103 K C 0.527 177.175 176.600 0.080 0.000 1.035 103 K CA -0.261 56.077 56.287 0.085 0.000 1.048 103 K CB 0.905 33.509 32.500 0.174 0.000 1.234 103 K HN 0.851 nan 8.250 nan 0.000 0.540 104 G N 1.234 110.067 108.800 0.055 0.000 2.531 104 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.274 104 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.274 104 G C 0.771 175.687 174.900 0.027 0.000 1.159 104 G CA 0.606 45.734 45.100 0.046 0.000 0.969 104 G HN 0.506 nan 8.290 nan 0.000 0.554 105 T N -0.330 114.239 114.554 0.026 0.000 3.129 105 T HA 0.272 4.622 4.350 -0.000 0.000 0.251 105 T C 0.836 175.526 174.700 -0.017 0.000 1.117 105 T CA 1.168 63.274 62.100 0.010 0.000 1.034 105 T CB -0.301 68.577 68.868 0.016 0.000 0.968 105 T HN 0.681 nan 8.240 nan 0.000 0.526 106 N N 0.502 119.174 118.700 -0.046 0.000 2.518 106 N HA 0.607 5.347 4.740 -0.000 0.000 0.284 106 N C -1.448 173.924 175.510 -0.230 0.000 1.230 106 N CA -0.640 52.301 53.050 -0.182 0.000 0.941 106 N CB 2.116 40.408 38.487 -0.325 0.000 1.219 106 N HN -0.001 nan 8.380 nan 0.000 0.560 107 V N 1.056 120.746 119.914 -0.373 0.000 2.569 107 V HA 0.233 4.353 4.120 -0.000 0.000 0.301 107 V C -0.489 175.461 176.094 -0.241 0.000 1.044 107 V CA -0.789 61.381 62.300 -0.217 0.000 0.874 107 V CB 2.067 33.836 31.823 -0.091 0.000 1.002 107 V HN 0.348 nan 8.190 nan 0.000 0.424 108 V N 6.550 126.425 119.914 -0.065 0.000 2.333 108 V HA 0.500 4.620 4.120 -0.000 0.000 0.274 108 V C -0.168 175.991 176.094 0.109 0.000 1.028 108 V CA -0.293 62.066 62.300 0.098 0.000 0.851 108 V CB 1.438 33.398 31.823 0.228 0.000 1.000 108 V HN 0.728 nan 8.190 nan 0.000 0.456 109 I N 5.575 126.227 120.570 0.137 0.000 2.436 109 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 109 I C -0.656 175.554 176.117 0.156 0.000 1.010 109 I CA -0.590 60.790 61.300 0.133 0.000 1.098 109 I CB 1.814 39.867 38.000 0.089 0.000 1.266 109 I HN 0.328 nan 8.210 nan 0.000 0.434 110 V N 7.671 127.671 119.914 0.143 0.000 2.334 110 V HA 0.282 4.402 4.120 -0.000 0.000 0.267 110 V C -0.045 176.161 176.094 0.186 0.000 1.040 110 V CA -0.376 62.000 62.300 0.128 0.000 0.866 110 V CB 0.520 32.398 31.823 0.091 0.000 1.019 110 V HN 0.601 nan 8.190 nan 0.000 0.468 111 H N 3.496 122.596 119.070 0.050 0.000 2.481 111 H HA 0.595 5.151 4.556 -0.000 0.000 0.333 111 H C 0.131 175.516 175.328 0.096 0.000 1.066 111 H CA -0.292 55.803 56.048 0.078 0.000 1.209 111 H CB 1.983 31.765 29.762 0.034 0.000 1.445 111 H HN 0.755 nan 8.280 nan 0.000 0.488 112 G N 1.869 110.522 108.800 -0.245 0.000 2.437 112 G HA2 0.433 4.393 3.960 -0.000 0.000 0.319 112 G HA3 0.433 4.393 3.960 -0.000 0.000 0.319 112 G C -0.939 173.800 174.900 -0.268 0.000 1.158 112 G CA -0.427 44.572 45.100 -0.169 0.000 0.899 112 G HN 0.588 nan 8.290 nan 0.000 0.502 113 S N -0.249 115.333 115.700 -0.196 0.000 2.537 113 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 113 S C -1.276 173.200 174.600 -0.206 0.000 1.148 113 S CA -1.008 56.972 58.200 -0.367 0.000 0.868 113 S CB 2.178 64.961 63.200 -0.696 0.000 1.115 113 S HN 0.578 nan 8.310 nan 0.000 0.461 114 K N 1.614 121.877 120.400 -0.228 0.000 2.426 114 K HA 0.606 4.926 4.320 -0.000 0.000 0.254 114 K C -1.222 175.317 176.600 -0.102 0.000 0.936 114 K CA -0.733 55.491 56.287 -0.105 0.000 0.801 114 K CB 2.237 34.686 32.500 -0.084 0.000 1.139 114 K HN 0.579 nan 8.250 nan 0.000 0.424 115 S N 1.955 117.653 115.700 -0.004 0.000 2.474 115 S HA 0.352 4.822 4.470 -0.000 0.000 0.321 115 S C -0.321 174.312 174.600 0.056 0.000 1.080 115 S CA -0.851 57.382 58.200 0.055 0.000 1.106 115 S CB 1.079 64.389 63.200 0.182 0.000 0.984 115 S HN 0.439 nan 8.310 nan 0.000 0.464 116 V N 0.586 120.525 119.914 0.041 0.000 2.769 116 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 116 V C -0.180 175.944 176.094 0.050 0.000 1.058 116 V CA -1.106 61.207 62.300 0.022 0.000 0.952 116 V CB 1.488 33.311 31.823 -0.000 0.000 1.019 116 V HN 0.597 nan 8.190 nan 0.000 0.445 117 D N 2.225 122.642 120.400 0.028 0.000 2.455 117 D HA 0.077 4.717 4.640 -0.000 0.000 0.241 117 D C 0.801 177.117 176.300 0.028 0.000 1.138 117 D CA 0.573 54.592 54.000 0.032 0.000 0.877 117 D CB 1.060 41.862 40.800 0.005 0.000 1.187 117 D HN 0.777 nan 8.370 nan 0.000 0.451 118 N N 2.342 121.061 118.700 0.032 0.000 2.446 118 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 118 N C 1.204 176.719 175.510 0.009 0.000 1.054 118 N CA 0.672 53.739 53.050 0.028 0.000 0.905 118 N CB 0.122 38.631 38.487 0.036 0.000 0.973 118 N HN 0.389 nan 8.380 nan 0.000 0.448 119 K N -0.923 119.475 120.400 -0.003 0.000 2.356 119 K HA 0.104 4.424 4.320 -0.000 0.000 0.195 119 K C 1.076 177.670 176.600 -0.009 0.000 1.037 119 K CA 0.969 57.249 56.287 -0.011 0.000 1.014 119 K CB 0.213 32.699 32.500 -0.023 0.000 0.815 119 K HN 0.211 nan 8.250 nan 0.000 0.507 120 S N -2.442 113.254 115.700 -0.007 0.000 2.691 120 S HA 0.230 4.700 4.470 -0.000 0.000 0.258 120 S C 1.244 175.840 174.600 -0.007 0.000 1.078 120 S CA 0.271 58.466 58.200 -0.009 0.000 1.000 120 S CB 0.828 64.020 63.200 -0.013 0.000 0.942 120 S HN 0.324 nan 8.310 nan 0.000 0.521 121 G N 1.771 110.568 108.800 -0.004 0.000 2.143 121 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.249 121 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.249 121 G C -0.214 174.676 174.900 -0.016 0.000 0.981 121 G CA 0.335 45.431 45.100 -0.006 0.000 0.665 121 G HN 0.811 nan 8.290 nan 0.000 0.528 122 E N 0.161 120.350 120.200 -0.018 0.000 2.360 122 E HA 0.397 4.747 4.350 -0.000 0.000 0.269 122 E C 0.294 176.869 176.600 -0.042 0.000 1.022 122 E CA -0.891 55.492 56.400 -0.028 0.000 0.887 122 E CB 0.418 30.104 29.700 -0.023 0.000 0.990 122 E HN 0.262 nan 8.360 nan 0.000 0.426 123 L N 6.498 127.681 121.223 -0.068 0.000 2.418 123 L HA 0.022 4.361 4.340 -0.000 0.000 0.274 123 L C 0.388 177.214 176.870 -0.074 0.000 1.135 123 L CA 0.354 55.124 54.840 -0.116 0.000 0.870 123 L CB 0.522 42.426 42.059 -0.258 0.000 1.154 123 L HN 0.685 nan 8.230 nan 0.000 0.462 124 I N 4.584 125.112 120.570 -0.070 0.000 3.132 124 I HA 0.126 4.296 4.170 -0.000 0.000 0.255 124 I C -0.197 175.802 176.117 -0.196 0.000 1.118 124 I CA 0.454 61.632 61.300 -0.203 0.000 1.463 124 I CB -0.653 37.147 38.000 -0.333 0.000 1.356 124 I HN 0.385 nan 8.210 nan 0.000 0.463 125 Y N 0.333 120.743 120.300 0.183 0.000 2.462 125 Y HA 0.537 5.087 4.550 -0.000 0.000 0.346 125 Y C 0.113 176.141 175.900 0.213 0.000 0.976 125 Y CA -0.892 57.332 58.100 0.208 0.000 1.044 125 Y CB 1.796 40.318 38.460 0.103 0.000 1.230 125 Y HN -0.195 nan 8.280 nan 0.000 0.455 126 S N 2.557 118.515 115.700 0.431 0.000 2.503 126 S HA 0.541 5.011 4.470 -0.000 0.000 0.301 126 S C -0.981 173.704 174.600 0.141 0.000 1.087 126 S CA -0.992 57.384 58.200 0.294 0.000 1.042 126 S CB 0.922 64.420 63.200 0.497 0.000 1.043 126 S HN 0.563 nan 8.310 nan 0.000 0.489 127 N N 1.885 120.640 118.700 0.091 0.000 2.249 127 N HA 0.314 5.054 4.740 -0.000 0.000 0.296 127 N C -1.525 174.012 175.510 0.045 0.000 1.051 127 N CA -0.477 52.598 53.050 0.043 0.000 0.815 127 N CB 2.246 40.795 38.487 0.104 0.000 1.487 127 N HN 0.607 nan 8.380 nan 0.000 0.475 128 E N 1.045 121.247 120.200 0.002 0.000 2.235 128 E HA 0.476 4.826 4.350 -0.000 0.000 0.252 128 E C -0.953 175.530 176.600 -0.194 0.000 0.886 128 E CA -0.680 55.722 56.400 0.004 0.000 0.767 128 E CB 1.867 31.643 29.700 0.126 0.000 1.205 128 E HN 0.556 nan 8.360 nan 0.000 0.421 129 A N 2.592 125.360 122.820 -0.086 0.000 2.304 129 A HA 0.615 4.934 4.320 -0.000 0.000 0.301 129 A C -0.117 177.375 177.584 -0.154 0.000 1.132 129 A CA -0.357 51.639 52.037 -0.067 0.000 0.819 129 A CB 1.059 19.940 19.000 -0.197 0.000 1.094 129 A HN 0.434 nan 8.150 nan 0.000 0.492 130 T N 2.221 116.702 114.554 -0.121 0.000 2.809 130 T HA 0.533 4.883 4.350 -0.000 0.000 0.284 130 T C -1.296 173.371 174.700 -0.055 0.000 0.992 130 T CA 0.147 62.220 62.100 -0.044 0.000 0.957 130 T CB 0.171 69.084 68.868 0.074 0.000 0.942 130 T HN 0.411 nan 8.240 nan 0.000 0.439 131 Y N 1.665 122.072 120.300 0.177 0.000 2.420 131 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 131 Y C -0.389 175.665 175.900 0.258 0.000 1.094 131 Y CA -1.531 56.686 58.100 0.196 0.000 1.126 131 Y CB 1.201 39.649 38.460 -0.020 0.000 1.217 131 Y HN 0.626 nan 8.280 nan 0.000 0.462 132 F N 4.578 124.720 119.950 0.319 0.000 2.445 132 F HA 0.593 5.120 4.527 -0.000 0.000 0.348 132 F C -1.486 174.455 175.800 0.235 0.000 1.125 132 F CA -0.988 57.151 58.000 0.231 0.000 0.983 132 F CB 0.519 39.635 39.000 0.192 0.000 1.198 132 F HN 0.215 nan 8.300 nan 0.000 0.436 133 I N 6.123 126.575 120.570 -0.198 0.000 2.389 133 I HA 0.406 4.576 4.170 -0.000 0.000 0.288 133 I C 0.015 176.033 176.117 -0.165 0.000 0.999 133 I CA -0.756 60.533 61.300 -0.019 0.000 1.129 133 I CB 1.552 39.616 38.000 0.107 0.000 1.288 133 I HN 0.564 nan 8.210 nan 0.000 0.444 134 R N 4.288 124.790 120.500 0.003 0.000 2.490 134 R HA 0.280 4.620 4.340 -0.000 0.000 0.278 134 R C 0.200 176.506 176.300 0.011 0.000 1.069 134 R CA -0.257 55.846 56.100 0.004 0.000 1.080 134 R CB 0.175 30.523 30.300 0.081 0.000 1.030 134 R HN 0.618 nan 8.270 nan 0.000 0.491 135 N N -1.108 117.591 118.700 -0.001 0.000 2.747 135 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 135 N C -0.894 174.627 175.510 0.017 0.000 1.107 135 N CA 0.700 53.754 53.050 0.007 0.000 0.707 135 N CB -1.129 37.362 38.487 0.006 0.000 1.054 135 N HN 0.434 nan 8.380 nan 0.000 0.555 136 C N -0.186 119.122 119.300 0.013 0.000 2.803 136 C HA 0.728 5.188 4.460 -0.000 0.000 0.389 136 C C -1.011 173.987 174.990 0.012 0.000 1.433 136 C CA -0.186 58.856 59.018 0.040 0.000 1.714 136 C CB 1.813 29.599 27.740 0.076 0.000 2.106 136 C HN 0.426 nan 8.230 nan 0.000 0.480 137 Q N 0.485 120.297 119.800 0.021 0.000 2.352 137 Q HA 0.721 5.061 4.340 -0.000 0.000 0.270 137 Q C -1.089 174.919 176.000 0.012 0.000 1.006 137 Q CA -0.040 55.769 55.803 0.010 0.000 0.880 137 Q CB 1.863 30.608 28.738 0.013 0.000 1.392 137 Q HN 1.086 nan 8.270 nan 0.000 0.401 138 A N 1.097 123.924 122.820 0.011 0.000 2.602 138 A HA 0.754 5.074 4.320 -0.000 0.000 0.290 138 A C -1.412 176.187 177.584 0.025 0.000 1.114 138 A CA -0.761 51.288 52.037 0.020 0.000 0.683 138 A CB 1.252 20.266 19.000 0.024 0.000 1.281 138 A HN 0.583 nan 8.150 nan 0.000 0.416 139 D N 0.804 121.227 120.400 0.037 0.000 2.357 139 D HA 0.198 4.838 4.640 -0.000 0.000 0.242 139 D C -0.429 175.886 176.300 0.025 0.000 1.153 139 D CA 0.368 54.388 54.000 0.034 0.000 0.918 139 D CB 0.585 41.416 40.800 0.050 0.000 1.181 139 D HN 0.421 nan 8.370 nan 0.000 0.435 140 N N 1.948 120.651 118.700 0.005 0.000 2.500 140 N HA 0.196 4.936 4.740 -0.000 0.000 0.236 140 N C -1.164 174.314 175.510 -0.053 0.000 1.022 140 N CA -0.194 52.848 53.050 -0.013 0.000 0.935 140 N CB 0.178 38.658 38.487 -0.011 0.000 1.147 140 N HN 0.165 nan 8.380 nan 0.000 0.512 141 K N 0.583 120.930 120.400 -0.088 0.000 2.512 141 K HA 0.618 4.938 4.320 -0.000 0.000 0.263 141 K C -1.407 174.991 176.600 -0.337 0.000 0.966 141 K CA -0.671 55.464 56.287 -0.252 0.000 0.851 141 K CB 2.301 34.582 32.500 -0.364 0.000 1.395 141 K HN 0.027 nan 8.250 nan 0.000 0.440 142 V N 2.728 122.334 119.914 -0.513 0.000 2.610 142 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 142 V C -1.189 174.643 176.094 -0.438 0.000 1.067 142 V CA -0.540 61.546 62.300 -0.356 0.000 0.894 142 V CB 1.290 33.020 31.823 -0.154 0.000 1.015 142 V HN 0.792 nan 8.190 nan 0.000 0.432 143 Y N 2.453 122.770 120.300 0.027 0.000 2.444 143 Y HA 0.779 5.329 4.550 0.000 0.000 0.252 143 Y C 0.894 176.805 175.900 0.019 0.000 1.091 143 Y CA 0.441 58.557 58.100 0.027 0.000 1.276 143 Y CB 1.038 39.520 38.460 0.038 0.000 1.170 143 Y HN 0.702 nan 8.280 nan 0.000 0.517 144 A N -0.922 121.993 122.820 0.158 0.000 2.610 144 A HA 0.518 4.838 4.320 -0.000 0.000 0.291 144 A C -1.577 176.036 177.584 0.047 0.000 1.086 144 A CA -0.856 51.236 52.037 0.092 0.000 0.677 144 A CB 0.765 19.820 19.000 0.091 0.000 1.278 144 A HN -0.076 nan 8.150 nan 0.000 0.414 145 D N 0.271 120.688 120.400 0.028 0.000 2.377 145 D HA 0.566 5.206 4.640 -0.000 0.000 0.245 145 D C -0.106 176.192 176.300 -0.004 0.000 1.196 145 D CA 0.236 54.240 54.000 0.005 0.000 0.962 145 D CB 0.583 41.384 40.800 0.002 0.000 1.127 145 D HN 0.451 nan 8.370 nan 0.000 0.471 146 R N 0.445 120.927 120.500 -0.029 0.000 2.686 146 R HA 0.433 4.773 4.340 -0.000 0.000 0.283 146 R C -2.371 173.879 176.300 -0.083 0.000 0.978 146 R CA -1.571 54.491 56.100 -0.064 0.000 0.897 146 R CB 1.489 31.736 30.300 -0.088 0.000 1.192 146 R HN 0.192 nan 8.270 nan 0.000 0.457 147 P HA 0.014 nan 4.420 nan 0.000 0.267 147 P C 0.218 177.445 177.300 -0.121 0.000 1.200 147 P CA 0.065 63.106 63.100 -0.098 0.000 0.772 147 P CB 0.739 32.365 31.700 -0.124 0.000 0.855 148 A N 2.187 124.980 122.820 -0.045 0.000 1.940 148 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 148 A C 1.880 179.412 177.584 -0.086 0.000 1.176 148 A CA 1.280 53.277 52.037 -0.067 0.000 0.631 148 A CB -1.521 17.460 19.000 -0.031 0.000 0.814 148 A HN 0.595 nan 8.150 nan 0.000 0.446 149 F N 0.657 120.543 119.950 -0.107 0.000 2.269 149 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 149 F C 2.432 178.191 175.800 -0.068 0.000 1.082 149 F CA 1.011 59.023 58.000 0.020 0.000 1.360 149 F CB -0.077 39.048 39.000 0.208 0.000 1.041 149 F HN 0.255 nan 8.300 nan 0.000 0.512 150 A N -1.085 121.604 122.820 -0.219 0.000 2.016 150 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 150 A C 1.984 179.450 177.584 -0.198 0.000 1.162 150 A CA 1.745 53.563 52.037 -0.365 0.000 0.662 150 A CB -1.054 17.502 19.000 -0.740 0.000 0.812 150 A HN 0.418 nan 8.150 nan 0.000 0.450 151 T N -3.377 111.041 114.554 -0.226 0.000 3.044 151 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 151 T C 0.546 175.063 174.700 -0.304 0.000 1.019 151 T CA -0.257 61.716 62.100 -0.211 0.000 0.921 151 T CB -0.393 68.375 68.868 -0.166 0.000 1.053 151 T HN 0.226 nan 8.240 nan 0.000 0.533 152 N N 2.403 120.815 118.700 -0.479 0.000 2.411 152 N HA -0.001 4.739 4.740 -0.000 0.000 0.261 152 N C 0.804 175.850 175.510 -0.773 0.000 1.248 152 N CA 0.138 52.702 53.050 -0.810 0.000 0.885 152 N CB 0.972 38.586 38.487 -1.455 0.000 1.062 152 N HN 0.202 nan 8.380 nan 0.000 0.471 153 Q N 2.934 122.405 119.800 -0.549 0.000 2.451 153 Q HA 0.046 4.386 4.340 -0.000 0.000 0.206 153 Q C -0.148 175.709 176.000 -0.238 0.000 0.947 153 Q CA -0.013 55.595 55.803 -0.324 0.000 0.937 153 Q CB -0.242 28.360 28.738 -0.226 0.000 1.025 153 Q HN 0.634 nan 8.270 nan 0.000 0.511 154 F N 0.390 120.186 119.950 -0.255 0.000 2.729 154 F HA -0.254 4.273 4.527 -0.000 0.000 0.208 154 F C 0.074 175.713 175.800 -0.268 0.000 1.040 154 F CA 0.001 57.837 58.000 -0.272 0.000 0.844 154 F CB -2.105 36.704 39.000 -0.318 0.000 0.704 154 F HN 0.041 nan 8.300 nan 0.000 0.849 155 L N 1.002 122.154 121.223 -0.119 0.000 2.559 155 L HA 0.209 4.549 4.340 -0.000 0.000 0.274 155 L C 1.207 177.911 176.870 -0.276 0.000 1.205 155 L CA -0.002 54.732 54.840 -0.177 0.000 0.907 155 L CB 0.221 42.180 42.059 -0.167 0.000 1.153 155 L HN 0.495 nan 8.230 nan 0.000 0.490 156 A N 6.480 129.066 122.820 -0.389 0.000 2.548 156 A HA 0.302 4.622 4.320 -0.000 0.000 0.247 156 A C -1.920 175.250 177.584 -0.689 0.000 1.067 156 A CA -0.993 50.567 52.037 -0.795 0.000 0.757 156 A CB -0.703 17.749 19.000 -0.912 0.000 0.996 156 A HN 0.497 nan 8.150 nan 0.000 0.504 157 P HA 0.065 nan 4.420 nan 0.000 0.269 157 P C 0.493 177.588 177.300 -0.342 0.000 1.217 157 P CA -0.260 62.549 63.100 -0.484 0.000 0.783 157 P CB 0.493 31.945 31.700 -0.415 0.000 0.898 158 K N 0.674 120.993 120.400 -0.135 0.000 2.288 158 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 158 K C 1.085 177.728 176.600 0.072 0.000 1.048 158 K CA 0.758 57.024 56.287 -0.035 0.000 0.956 158 K CB -0.297 32.190 32.500 -0.022 0.000 0.746 158 K HN 0.604 nan 8.250 nan 0.000 0.461 159 R N 0.502 121.075 120.500 0.122 0.000 2.774 159 R HA 0.357 4.697 4.340 -0.000 0.000 0.269 159 R C 0.015 176.535 176.300 0.368 0.000 1.068 159 R CA -0.039 56.185 56.100 0.208 0.000 1.180 159 R CB 0.276 30.694 30.300 0.197 0.000 1.077 159 R HN -0.139 nan 8.270 nan 0.000 0.513 160 A N 2.573 125.529 122.820 0.226 0.000 2.466 160 A HA 0.255 4.575 4.320 -0.000 0.000 0.238 160 A C -1.935 175.691 177.584 0.069 0.000 1.074 160 A CA -1.263 50.869 52.037 0.159 0.000 0.774 160 A CB -0.490 18.539 19.000 0.048 0.000 1.015 160 A HN 0.672 nan 8.150 nan 0.000 0.498 161 P HA 0.075 nan 4.420 nan 0.000 0.267 161 P C -0.183 176.876 177.300 -0.402 0.000 1.200 161 P CA -0.095 62.455 63.100 -0.916 0.000 0.772 161 P CB 0.483 31.577 31.700 -1.010 0.000 0.855 162 D N -0.074 120.138 120.400 -0.313 0.000 2.269 162 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 162 D C 0.178 176.527 176.300 0.081 0.000 0.963 162 D CA 1.763 55.751 54.000 -0.019 0.000 0.864 162 D CB -0.098 40.766 40.800 0.106 0.000 0.936 162 D HN 0.418 nan 8.370 nan 0.000 0.505 163 Y N 0.039 120.247 120.300 -0.153 0.000 2.521 163 Y HA 0.249 4.799 4.550 -0.000 0.000 0.332 163 Y C -1.638 174.160 175.900 -0.170 0.000 1.121 163 Y CA -0.992 57.044 58.100 -0.106 0.000 1.037 163 Y CB 1.117 39.575 38.460 -0.002 0.000 1.330 163 Y HN -0.184 nan 8.280 nan 0.000 0.452 164 Q N 4.221 123.499 119.800 -0.869 0.000 2.416 164 Q HA 0.839 5.179 4.340 -0.000 0.000 0.281 164 Q C -2.477 172.954 176.000 -0.948 0.000 1.067 164 Q CA -1.132 54.237 55.803 -0.723 0.000 0.809 164 Q CB 3.056 31.542 28.738 -0.421 0.000 1.418 164 Q HN 0.676 nan 8.270 nan 0.000 0.411 165 V N 1.225 120.811 119.914 -0.547 0.000 2.969 165 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 165 V C -1.905 174.097 176.094 -0.154 0.000 1.192 165 V CA -0.499 61.602 62.300 -0.333 0.000 0.962 165 V CB 2.554 34.245 31.823 -0.220 0.000 1.045 165 V HN 0.974 nan 8.190 nan 0.000 0.428 166 D N 3.126 123.464 120.400 -0.104 0.000 2.175 166 D HA 0.640 5.280 4.640 -0.000 0.000 0.248 166 D C -0.730 175.555 176.300 -0.025 0.000 1.047 166 D CA 0.136 54.105 54.000 -0.053 0.000 0.883 166 D CB 2.050 42.823 40.800 -0.045 0.000 1.180 166 D HN 0.359 nan 8.370 nan 0.000 0.438 167 V N 3.672 123.582 119.914 -0.007 0.000 2.419 167 V HA 0.317 4.437 4.120 -0.000 0.000 0.287 167 V C -2.360 173.738 176.094 0.007 0.000 1.017 167 V CA -1.670 60.631 62.300 0.002 0.000 0.844 167 V CB 1.629 33.455 31.823 0.004 0.000 1.011 167 V HN 0.400 nan 8.190 nan 0.000 0.429 168 P HA 0.212 nan 4.420 nan 0.000 0.271 168 P C -0.649 176.659 177.300 0.014 0.000 1.216 168 P CA -0.024 63.084 63.100 0.014 0.000 0.776 168 P CB 0.854 32.562 31.700 0.014 0.000 0.881 169 V N 2.577 122.503 119.914 0.020 0.000 2.357 169 V HA 0.218 4.338 4.120 -0.000 0.000 0.284 169 V C 0.619 176.731 176.094 0.029 0.000 1.018 169 V CA -0.544 61.767 62.300 0.019 0.000 0.841 169 V CB 1.155 32.989 31.823 0.018 0.000 0.991 169 V HN 0.610 nan 8.190 nan 0.000 0.437 170 S N 3.624 119.341 115.700 0.028 0.000 2.558 170 S HA 0.021 4.491 4.470 -0.000 0.000 0.288 170 S C 1.329 175.956 174.600 0.045 0.000 1.318 170 S CA -0.137 58.084 58.200 0.035 0.000 1.056 170 S CB 0.499 63.721 63.200 0.035 0.000 0.853 170 S HN 0.791 nan 8.310 nan 0.000 0.505 171 E N 2.422 122.649 120.200 0.045 0.000 2.267 171 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 171 E C 0.296 176.932 176.600 0.059 0.000 0.998 171 E CA 1.080 57.511 56.400 0.052 0.000 0.830 171 E CB -0.051 29.673 29.700 0.041 0.000 0.751 171 E HN 0.674 nan 8.360 nan 0.000 0.491 172 D N 0.003 120.437 120.400 0.056 0.000 2.363 172 D HA 0.009 4.649 4.640 -0.000 0.000 0.214 172 D C 1.584 177.930 176.300 0.076 0.000 1.093 172 D CA -0.091 53.948 54.000 0.064 0.000 0.837 172 D CB 0.297 41.129 40.800 0.054 0.000 0.948 172 D HN 0.073 nan 8.370 nan 0.000 0.507 173 L N 1.222 122.489 121.223 0.074 0.000 2.093 173 L HA 0.014 4.353 4.340 -0.000 0.000 0.208 173 L C 2.072 179.015 176.870 0.121 0.000 1.085 173 L CA 1.327 56.214 54.840 0.077 0.000 0.755 173 L CB -0.435 41.651 42.059 0.045 0.000 0.904 173 L HN -0.036 nan 8.230 nan 0.000 0.435 174 A N -0.528 122.379 122.820 0.147 0.000 1.969 174 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 174 A C 2.438 180.172 177.584 0.250 0.000 1.169 174 A CA 1.456 53.647 52.037 0.256 0.000 0.635 174 A CB -0.989 18.176 19.000 0.274 0.000 0.810 174 A HN 0.537 nan 8.150 nan 0.000 0.445 175 A N -0.707 122.213 122.820 0.166 0.000 1.972 175 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 175 A C 2.104 179.750 177.584 0.104 0.000 1.169 175 A CA 1.711 53.825 52.037 0.128 0.000 0.635 175 A CB -0.428 18.629 19.000 0.096 0.000 0.810 175 A HN 0.602 nan 8.150 nan 0.000 0.446 176 L N -2.302 118.982 121.223 0.102 0.000 2.102 176 L HA 0.045 4.385 4.340 -0.000 0.000 0.202 176 L C 2.271 179.176 176.870 0.058 0.000 1.076 176 L CA 1.878 56.765 54.840 0.078 0.000 0.761 176 L CB -0.799 41.307 42.059 0.078 0.000 0.921 176 L HN 0.472 nan 8.230 nan 0.000 0.444 177 Y N 1.520 121.796 120.300 -0.041 0.000 2.165 177 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 177 Y C 2.662 178.464 175.900 -0.163 0.000 1.155 177 Y CA 2.335 60.356 58.100 -0.132 0.000 1.164 177 Y CB -0.285 38.019 38.460 -0.260 0.000 0.978 177 Y HN 0.325 nan 8.280 nan 0.000 0.513 178 R N 0.215 120.639 120.500 -0.126 0.000 2.241 178 R HA -0.131 4.209 4.340 -0.000 0.000 0.224 178 R C 1.727 177.970 176.300 -0.095 0.000 1.101 178 R CA 1.647 57.699 56.100 -0.080 0.000 0.995 178 R CB -1.036 29.393 30.300 0.216 0.000 0.870 178 R HN 0.426 nan 8.270 nan 0.000 0.463 179 L N 0.960 122.135 121.223 -0.079 0.000 2.362 179 L HA -0.034 4.306 4.340 -0.000 0.000 0.219 179 L C 1.858 178.698 176.870 -0.049 0.000 1.134 179 L CA 0.771 55.593 54.840 -0.030 0.000 0.807 179 L CB -0.243 41.824 42.059 0.013 0.000 0.927 179 L HN 0.241 nan 8.230 nan 0.000 0.447 180 S N -0.622 114.984 115.700 -0.158 0.000 2.481 180 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 180 S C 1.532 176.031 174.600 -0.168 0.000 0.996 180 S CA 1.132 59.255 58.200 -0.129 0.000 0.942 180 S CB 0.308 63.389 63.200 -0.199 0.000 0.768 180 S HN 0.708 nan 8.310 nan 0.000 0.520 181 G N 0.493 109.194 108.800 -0.166 0.000 3.465 181 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 181 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 181 G C -0.389 174.484 174.900 -0.045 0.000 0.984 181 G CA -0.289 44.739 45.100 -0.121 0.000 0.864 181 G HN 0.368 nan 8.290 nan 0.000 0.485 182 D N 1.357 121.742 120.400 -0.026 0.000 2.422 182 D HA 0.394 5.034 4.640 -0.000 0.000 0.227 182 D C 1.390 177.762 176.300 0.119 0.000 1.190 182 D CA -0.454 53.572 54.000 0.045 0.000 0.905 182 D CB 0.501 41.285 40.800 -0.027 0.000 1.034 182 D HN 0.077 nan 8.370 nan 0.000 0.507 183 R N 2.379 122.918 120.500 0.066 0.000 2.320 183 R HA 0.035 4.375 4.340 -0.000 0.000 0.211 183 R C 0.402 176.709 176.300 0.013 0.000 0.931 183 R CA -0.285 55.847 56.100 0.054 0.000 1.071 183 R CB -0.871 29.435 30.300 0.009 0.000 1.025 183 R HN 0.361 nan 8.270 nan 0.000 0.495 184 N N 2.991 121.698 118.700 0.013 0.000 2.315 184 N HA -0.066 4.674 4.740 -0.000 0.000 0.270 184 N C -1.716 173.696 175.510 -0.164 0.000 1.329 184 N CA -0.965 52.030 53.050 -0.093 0.000 0.860 184 N CB 1.073 39.506 38.487 -0.090 0.000 1.095 184 N HN -0.053 nan 8.380 nan 0.000 0.487 185 P HA -0.108 nan 4.420 nan 0.000 0.228 185 P C 1.473 178.688 177.300 -0.142 0.000 1.151 185 P CA 0.332 63.276 63.100 -0.259 0.000 0.770 185 P CB 0.171 31.459 31.700 -0.686 0.000 0.786 186 L N -0.570 120.507 121.223 -0.245 0.000 2.127 186 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 186 L C 1.676 178.336 176.870 -0.351 0.000 1.089 186 L CA 2.045 56.732 54.840 -0.255 0.000 0.757 186 L CB -1.250 40.564 42.059 -0.408 0.000 0.899 186 L HN 0.109 nan 8.230 nan 0.000 0.434 187 H N -1.370 117.612 119.070 -0.147 0.000 2.539 187 H HA 0.229 4.785 4.556 -0.000 0.000 0.267 187 H C 1.625 176.928 175.328 -0.042 0.000 0.982 187 H CA 1.106 57.030 56.048 -0.207 0.000 1.146 187 H CB 0.848 30.251 29.762 -0.598 0.000 1.382 187 H HN 0.501 nan 8.280 nan 0.000 0.577 188 I N -0.773 119.841 120.570 0.073 0.000 5.183 188 I HA 0.008 4.178 4.170 -0.000 0.000 0.343 188 I C -0.575 175.601 176.117 0.100 0.000 1.230 188 I CA 0.082 61.441 61.300 0.100 0.000 1.473 188 I CB 1.180 39.246 38.000 0.110 0.000 1.569 188 I HN -0.160 nan 8.210 nan 0.000 0.544 189 D N 1.987 122.460 120.400 0.120 0.000 2.359 189 D HA 0.249 4.889 4.640 -0.000 0.000 0.230 189 D C -1.837 174.558 176.300 0.158 0.000 1.118 189 D CA -2.224 51.881 54.000 0.174 0.000 0.844 189 D CB 1.915 42.913 40.800 0.330 0.000 1.059 189 D HN 0.007 nan 8.370 nan 0.000 0.493 190 P HA -0.156 nan 4.420 nan 0.000 0.217 190 P C 1.063 178.387 177.300 0.039 0.000 1.151 190 P CA 0.917 64.060 63.100 0.071 0.000 0.849 190 P CB 0.377 32.101 31.700 0.041 0.000 0.787 191 N N -1.178 117.514 118.700 -0.014 0.000 2.069 191 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 191 N C 1.578 176.945 175.510 -0.238 0.000 1.031 191 N CA 1.325 54.277 53.050 -0.164 0.000 0.852 191 N CB -1.003 37.315 38.487 -0.282 0.000 1.018 191 N HN 0.200 nan 8.380 nan 0.000 0.423 192 F N 1.296 121.247 119.950 0.002 0.000 2.206 192 F HA 0.043 4.570 4.527 -0.000 0.000 0.298 192 F C 2.416 178.230 175.800 0.024 0.000 1.090 192 F CA 0.736 58.732 58.000 -0.006 0.000 1.323 192 F CB -0.648 38.335 39.000 -0.028 0.000 1.028 192 F HN 0.005 nan 8.300 nan 0.000 0.492 193 A N 0.329 123.273 122.820 0.207 0.000 1.877 193 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 193 A C 2.233 179.947 177.584 0.215 0.000 1.186 193 A CA 1.735 53.918 52.037 0.245 0.000 0.620 193 A CB -0.603 18.529 19.000 0.220 0.000 0.822 193 A HN 0.324 nan 8.150 nan 0.000 0.443 194 K N -0.845 119.620 120.400 0.107 0.000 2.097 194 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 194 K C 2.113 178.703 176.600 -0.017 0.000 1.050 194 K CA 0.867 57.178 56.287 0.040 0.000 0.938 194 K CB -0.418 32.086 32.500 0.006 0.000 0.718 194 K HN 0.471 nan 8.250 nan 0.000 0.442 195 G N 1.451 110.234 108.800 -0.027 0.000 2.442 195 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 195 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 195 G C 1.380 176.260 174.900 -0.034 0.000 1.141 195 G CA 0.966 46.039 45.100 -0.044 0.000 0.763 195 G HN 0.365 nan 8.290 nan 0.000 0.554 196 A N -0.344 122.470 122.820 -0.009 0.000 2.302 196 A HA 0.441 4.761 4.320 -0.000 0.000 0.219 196 A C 1.134 178.466 177.584 -0.420 0.000 1.243 196 A CA 0.811 52.789 52.037 -0.098 0.000 0.856 196 A CB -0.343 18.700 19.000 0.072 0.000 0.893 196 A HN 0.414 nan 8.150 nan 0.000 0.491 197 K N -2.110 118.113 120.400 -0.294 0.000 3.251 197 K HA -0.168 4.152 4.320 -0.000 0.000 0.282 197 K C -0.978 175.349 176.600 -0.454 0.000 1.201 197 K CA 0.910 56.999 56.287 -0.331 0.000 0.827 197 K CB -2.362 29.953 32.500 -0.307 0.000 1.286 197 K HN 0.432 nan 8.250 nan 0.000 0.503 198 F N 0.090 120.082 119.950 0.069 0.000 2.507 198 F HA 0.351 4.878 4.527 -0.000 0.000 0.327 198 F C -1.028 174.839 175.800 0.112 0.000 1.068 198 F CA -2.519 55.552 58.000 0.118 0.000 0.965 198 F CB 0.714 39.797 39.000 0.140 0.000 1.192 198 F HN -0.247 nan 8.300 nan 0.000 0.476 199 P HA -0.048 nan 4.420 nan 0.000 0.222 199 P C -0.639 176.726 177.300 0.108 0.000 1.153 199 P CA 1.231 64.421 63.100 0.149 0.000 0.798 199 P CB 0.444 32.192 31.700 0.080 0.000 0.796 200 K N -2.310 118.201 120.400 0.185 0.000 2.578 200 K HA 0.554 4.874 4.320 -0.000 0.000 0.287 200 K C -3.418 173.325 176.600 0.238 0.000 1.010 200 K CA -2.464 53.901 56.287 0.129 0.000 0.889 200 K CB 0.394 32.882 32.500 -0.021 0.000 1.514 200 K HN -0.386 nan 8.250 nan 0.000 0.424 201 P HA 0.048 nan 4.420 nan 0.000 0.266 201 P C -0.586 176.823 177.300 0.182 0.000 1.195 201 P CA -0.056 63.128 63.100 0.139 0.000 0.768 201 P CB 0.204 31.970 31.700 0.109 0.000 0.838 202 I N 0.166 120.738 120.570 0.004 0.000 2.525 202 I HA 0.487 4.657 4.170 -0.000 0.000 0.301 202 I C -0.200 175.912 176.117 -0.008 0.000 0.992 202 I CA -1.491 59.727 61.300 -0.137 0.000 1.162 202 I CB 1.141 38.801 38.000 -0.568 0.000 1.332 202 I HN 0.048 nan 8.210 nan 0.000 0.458 203 L N 4.607 125.777 121.223 -0.087 0.000 2.456 203 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 203 L C -0.034 176.670 176.870 -0.277 0.000 1.189 203 L CA 0.502 55.284 54.840 -0.097 0.000 0.846 203 L CB -0.087 41.916 42.059 -0.094 0.000 1.111 203 L HN 0.536 nan 8.230 nan 0.000 0.475 204 H N 3.269 121.960 119.070 -0.632 0.000 3.070 204 H HA 0.261 4.817 4.556 -0.000 0.000 0.313 204 H C 0.895 175.910 175.328 -0.521 0.000 0.997 204 H CA 0.671 56.217 56.048 -0.836 0.000 1.438 204 H CB -0.174 29.157 29.762 -0.719 0.000 1.455 204 H HN 0.851 nan 8.280 nan 0.000 0.575 208 T N 0.177 114.663 114.554 -0.114 0.000 2.720 208 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 208 T C 1.248 176.048 174.700 0.167 0.000 1.037 208 T CA 2.338 64.459 62.100 0.035 0.000 1.144 208 T CB -0.509 68.406 68.868 0.079 0.000 0.864 208 T HN 0.645 nan 8.240 nan 0.000 0.444 209 Y N 1.758 122.130 120.300 0.121 0.000 2.097 209 Y HA -0.109 4.441 4.550 -0.000 0.000 0.282 209 Y C 2.591 178.555 175.900 0.106 0.000 1.152 209 Y CA 1.562 59.769 58.100 0.180 0.000 1.136 209 Y CB -0.817 37.780 38.460 0.229 0.000 0.975 209 Y HN 0.203 nan 8.280 nan 0.000 0.498 210 G N -0.326 108.667 108.800 0.322 0.000 2.402 210 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 210 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 210 G C 1.680 176.613 174.900 0.055 0.000 1.162 210 G CA 1.018 46.244 45.100 0.210 0.000 0.777 210 G HN 0.434 nan 8.290 nan 0.000 0.539 211 L N 0.912 122.134 121.223 -0.003 0.000 2.079 211 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 211 L C 3.201 180.062 176.870 -0.016 0.000 1.081 211 L CA 1.284 56.108 54.840 -0.026 0.000 0.752 211 L CB -0.325 41.715 42.059 -0.033 0.000 0.896 211 L HN 0.178 nan 8.230 nan 0.000 0.433 212 S N -0.174 115.517 115.700 -0.015 0.000 2.355 212 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 212 S C 2.233 176.711 174.600 -0.203 0.000 1.031 212 S CA 1.133 59.272 58.200 -0.101 0.000 0.993 212 S CB -0.370 62.786 63.200 -0.072 0.000 0.859 212 S HN 0.497 nan 8.310 nan 0.000 0.453 213 A N 2.128 124.868 122.820 -0.134 0.000 1.908 213 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 213 A C 2.087 179.749 177.584 0.131 0.000 1.181 213 A CA 1.670 53.711 52.037 0.007 0.000 0.627 213 A CB -0.524 18.651 19.000 0.292 0.000 0.818 213 A HN 0.310 nan 8.150 nan 0.000 0.445 214 K N -0.035 120.402 120.400 0.062 0.000 2.026 214 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 214 K C 2.206 178.830 176.600 0.041 0.000 1.048 214 K CA 1.470 57.769 56.287 0.020 0.000 0.929 214 K CB -0.527 31.935 32.500 -0.063 0.000 0.713 214 K HN 0.360 nan 8.250 nan 0.000 0.439 215 A N 1.587 124.422 122.820 0.024 0.000 1.908 215 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 215 A C 2.376 180.006 177.584 0.076 0.000 1.181 215 A CA 1.363 53.433 52.037 0.055 0.000 0.627 215 A CB -0.586 18.445 19.000 0.052 0.000 0.818 215 A HN 0.322 nan 8.150 nan 0.000 0.445 216 L N -0.752 120.501 121.223 0.050 0.000 2.046 216 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 216 L C 2.472 179.449 176.870 0.178 0.000 1.077 216 L CA 1.270 56.182 54.840 0.120 0.000 0.747 216 L CB -0.526 41.503 42.059 -0.051 0.000 0.896 216 L HN 0.374 nan 8.230 nan 0.000 0.432 217 I N -0.197 120.484 120.570 0.185 0.000 2.226 217 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 217 I C 2.096 178.271 176.117 0.096 0.000 1.100 217 I CA 1.178 62.592 61.300 0.190 0.000 1.374 217 I CB -0.437 37.681 38.000 0.197 0.000 1.057 217 I HN 0.256 nan 8.210 nan 0.000 0.413 218 D N 0.775 121.213 120.400 0.063 0.000 2.158 218 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 218 D C 2.085 178.303 176.300 -0.137 0.000 0.995 218 D CA 1.389 55.395 54.000 0.009 0.000 0.846 218 D CB -0.116 40.700 40.800 0.026 0.000 0.941 218 D HN 0.204 nan 8.370 nan 0.000 0.456 219 K N -0.531 119.684 120.400 -0.307 0.000 2.128 219 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 219 K C 1.377 177.544 176.600 -0.720 0.000 1.050 219 K CA 0.773 56.613 56.287 -0.744 0.000 0.966 219 K CB -0.179 31.407 32.500 -1.525 0.000 0.759 219 K HN 0.039 nan 8.250 nan 0.000 0.454 220 F N -0.229 119.632 119.950 -0.149 0.000 2.720 220 F HA 0.425 4.952 4.527 -0.000 0.000 0.301 220 F C 0.968 176.749 175.800 -0.031 0.000 1.103 220 F CA 0.347 58.292 58.000 -0.091 0.000 1.291 220 F CB 0.815 39.771 39.000 -0.073 0.000 1.086 220 F HN 0.233 nan 8.300 nan 0.000 0.592 224 N N -0.434 118.275 118.700 0.014 0.000 2.171 224 N HA 0.260 5.000 4.740 -0.000 0.000 0.212 224 N C -0.850 174.716 175.510 0.093 0.000 1.184 224 N CA 0.023 53.103 53.050 0.050 0.000 0.888 224 N CB 1.021 39.402 38.487 -0.177 0.000 1.038 224 N HN 0.855 nan 8.380 nan 0.000 0.517 225 E N 0.110 120.381 120.200 0.118 0.000 2.321 225 E HA 0.485 4.835 4.350 -0.000 0.000 0.281 225 E C -1.952 174.590 176.600 -0.097 0.000 0.910 225 E CA -0.610 55.694 56.400 -0.159 0.000 0.770 225 E CB 2.041 31.400 29.700 -0.570 0.000 1.225 225 E HN 0.219 nan 8.360 nan 0.000 0.417 226 I N 3.083 123.668 120.570 0.024 0.000 2.722 226 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 226 I C -1.985 174.356 176.117 0.373 0.000 1.161 226 I CA -0.511 60.866 61.300 0.128 0.000 1.032 226 I CB 1.550 39.496 38.000 -0.090 0.000 1.244 226 I HN 0.348 nan 8.210 nan 0.000 0.421 227 K N 5.820 126.444 120.400 0.373 0.000 2.523 227 K HA 0.879 5.199 4.320 -0.000 0.000 0.257 227 K C -2.258 174.356 176.600 0.022 0.000 0.932 227 K CA -0.468 56.026 56.287 0.346 0.000 0.812 227 K CB 2.377 35.183 32.500 0.510 0.000 1.326 227 K HN 0.805 nan 8.250 nan 0.000 0.433 228 A N 3.028 125.838 122.820 -0.017 0.000 2.604 228 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 228 A C -1.682 175.707 177.584 -0.325 0.000 1.067 228 A CA -0.793 51.079 52.037 -0.274 0.000 0.683 228 A CB 1.580 20.309 19.000 -0.452 0.000 1.281 228 A HN 0.720 nan 8.150 nan 0.000 0.407 229 R N 0.794 121.079 120.500 -0.359 0.000 2.445 229 R HA 0.651 4.991 4.340 -0.000 0.000 0.308 229 R C -1.709 174.385 176.300 -0.343 0.000 0.961 229 R CA -0.498 55.421 56.100 -0.302 0.000 0.862 229 R CB 0.616 30.819 30.300 -0.161 0.000 1.144 229 R HN 0.527 nan 8.270 nan 0.000 0.447 230 F N 2.473 122.407 119.950 -0.026 0.000 2.411 230 F HA 0.198 4.725 4.527 -0.000 0.000 0.355 230 F C 1.312 177.085 175.800 -0.046 0.000 1.117 230 F CA -0.233 57.749 58.000 -0.030 0.000 1.139 230 F CB 1.964 40.950 39.000 -0.023 0.000 1.120 230 F HN 0.595 nan 8.300 nan 0.000 0.493 231 T N -0.830 113.786 114.554 0.104 0.000 3.043 231 T HA 0.566 4.916 4.350 -0.000 0.000 0.272 231 T C 0.311 175.015 174.700 0.006 0.000 0.990 231 T CA -0.048 62.063 62.100 0.017 0.000 0.897 231 T CB 0.020 68.865 68.868 -0.040 0.000 1.111 231 T HN 0.789 nan 8.240 nan 0.000 0.529 232 G N 1.867 110.681 108.800 0.023 0.000 2.633 232 G HA2 0.499 4.459 3.960 -0.000 0.000 0.299 232 G HA3 0.499 4.459 3.960 -0.000 0.000 0.299 232 G C -0.722 174.140 174.900 -0.065 0.000 1.501 232 G CA -1.023 44.066 45.100 -0.018 0.000 0.887 232 G HN 0.657 nan 8.290 nan 0.000 0.561 233 I N -0.508 119.980 120.570 -0.136 0.000 2.882 233 I HA 0.717 4.887 4.170 -0.000 0.000 0.286 233 I C -0.573 175.325 176.117 -0.366 0.000 1.139 233 I CA -0.657 60.452 61.300 -0.320 0.000 1.379 233 I CB 1.246 38.933 38.000 -0.522 0.000 1.410 233 I HN 0.178 nan 8.210 nan 0.000 0.594 234 V N 4.629 124.283 119.914 -0.433 0.000 2.588 234 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 234 V C -0.607 175.235 176.094 -0.420 0.000 1.042 234 V CA -0.349 61.753 62.300 -0.330 0.000 0.877 234 V CB 1.519 33.253 31.823 -0.149 0.000 0.996 234 V HN 0.531 nan 8.190 nan 0.000 0.425 235 F N 4.400 124.328 119.950 -0.036 0.000 2.421 235 F HA 0.581 5.108 4.527 -0.000 0.000 0.337 235 F C -2.075 173.718 175.800 -0.012 0.000 1.105 235 F CA -2.846 55.137 58.000 -0.028 0.000 1.049 235 F CB 1.137 40.130 39.000 -0.012 0.000 1.139 235 F HN 0.269 nan 8.300 nan 0.000 0.479 236 P HA 0.142 nan 4.420 nan 0.000 0.262 236 P C 0.728 178.096 177.300 0.113 0.000 1.182 236 P CA 1.212 64.383 63.100 0.118 0.000 0.761 236 P CB 0.461 32.227 31.700 0.110 0.000 0.795 237 G N 1.649 110.496 108.800 0.078 0.000 2.232 237 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 237 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 237 G C 0.150 175.088 174.900 0.064 0.000 0.996 237 G CA -0.300 44.837 45.100 0.062 0.000 0.626 237 G HN 0.539 nan 8.290 nan 0.000 0.509 238 E N 0.306 120.558 120.200 0.086 0.000 2.322 238 E HA 0.571 4.921 4.350 -0.000 0.000 0.257 238 E C -0.397 176.235 176.600 0.053 0.000 1.155 238 E CA -0.058 56.390 56.400 0.080 0.000 0.936 238 E CB 0.744 30.513 29.700 0.115 0.000 1.130 238 E HN 0.097 nan 8.360 nan 0.000 0.465 239 T N 1.344 115.927 114.554 0.048 0.000 2.792 239 T HA 0.373 4.723 4.350 -0.000 0.000 0.280 239 T C -0.125 174.598 174.700 0.039 0.000 0.990 239 T CA -0.592 61.529 62.100 0.035 0.000 0.960 239 T CB 0.421 69.305 68.868 0.026 0.000 0.939 239 T HN 0.194 nan 8.240 nan 0.000 0.439 240 L N 2.823 124.066 121.223 0.034 0.000 2.421 240 L HA 0.617 4.957 4.340 -0.000 0.000 0.263 240 L C 0.630 177.520 176.870 0.034 0.000 1.122 240 L CA -0.791 54.076 54.840 0.046 0.000 0.804 240 L CB 0.808 42.894 42.059 0.043 0.000 1.150 240 L HN 0.413 nan 8.230 nan 0.000 0.457 241 R N 1.232 121.765 120.500 0.056 0.000 2.473 241 R HA 0.471 4.811 4.340 -0.000 0.000 0.303 241 R C -1.657 174.666 176.300 0.038 0.000 1.002 241 R CA -0.524 55.580 56.100 0.008 0.000 0.884 241 R CB 1.606 31.887 30.300 -0.032 0.000 1.173 241 R HN 0.409 nan 8.270 nan 0.000 0.464 242 V N 6.558 126.475 119.914 0.004 0.000 2.432 242 V HA 0.289 4.409 4.120 -0.000 0.000 0.271 242 V C 0.160 176.226 176.094 -0.046 0.000 1.046 242 V CA -0.394 61.934 62.300 0.047 0.000 0.945 242 V CB 1.211 33.059 31.823 0.042 0.000 0.992 242 V HN 0.620 nan 8.190 nan 0.000 0.471 243 L N 4.966 126.186 121.223 -0.005 0.000 2.296 243 L HA 0.856 5.196 4.340 -0.000 0.000 0.286 243 L C 0.151 176.932 176.870 -0.149 0.000 1.023 243 L CA -0.351 54.357 54.840 -0.220 0.000 0.812 243 L CB 1.604 43.474 42.059 -0.316 0.000 1.223 243 L HN 0.721 nan 8.230 nan 0.000 0.421 244 A N 3.906 126.550 122.820 -0.294 0.000 2.414 244 A HA 0.794 5.114 4.320 -0.000 0.000 0.306 244 A C -1.729 175.743 177.584 -0.187 0.000 1.054 244 A CA -0.488 51.555 52.037 0.009 0.000 0.724 244 A CB 1.444 20.633 19.000 0.315 0.000 1.267 244 A HN 0.739 nan 8.150 nan 0.000 0.418 245 W N 2.097 123.432 121.300 0.058 0.000 2.647 245 W HA 0.321 4.981 4.660 -0.000 0.000 0.328 245 W C -0.152 176.323 176.519 -0.074 0.000 1.018 245 W CA -0.812 56.547 57.345 0.023 0.000 1.245 245 W CB 1.900 31.369 29.460 0.015 0.000 1.356 245 W HN 0.812 nan 8.180 nan 0.000 0.443 246 K N 2.791 123.261 120.400 0.117 0.000 2.363 246 K HA 0.038 4.358 4.320 -0.000 0.000 0.289 246 K C 0.507 177.139 176.600 0.053 0.000 1.063 246 K CA 0.675 56.954 56.287 -0.013 0.000 0.967 246 K CB 0.724 33.238 32.500 0.023 0.000 0.987 246 K HN 0.271 nan 8.250 nan 0.000 0.473 247 E N 2.769 122.980 120.200 0.018 0.000 2.736 247 E HA 0.079 4.429 4.350 -0.000 0.000 0.208 247 E C -1.023 175.594 176.600 0.027 0.000 0.996 247 E CA -0.061 56.360 56.400 0.034 0.000 1.104 247 E CB 0.409 30.128 29.700 0.031 0.000 1.111 247 E HN 0.804 nan 8.360 nan 0.000 0.455 248 S N -1.526 114.187 115.700 0.021 0.000 2.643 248 S HA -0.023 4.447 4.470 -0.000 0.000 0.278 248 S C -0.079 174.529 174.600 0.013 0.000 0.842 248 S CA -0.672 57.541 58.200 0.023 0.000 1.149 248 S CB -0.272 62.948 63.200 0.033 0.000 1.437 248 S HN -0.083 nan 8.310 nan 0.000 0.448 249 D N 0.286 120.696 120.400 0.016 0.000 2.309 249 D HA -0.046 4.593 4.640 -0.000 0.000 0.212 249 D C 0.736 177.037 176.300 0.003 0.000 0.968 249 D CA 1.179 55.186 54.000 0.012 0.000 0.882 249 D CB -0.069 40.738 40.800 0.013 0.000 0.918 249 D HN 0.493 nan 8.370 nan 0.000 0.503 250 D N -0.515 119.889 120.400 0.007 0.000 2.394 250 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 250 D C 0.076 176.380 176.300 0.006 0.000 0.990 250 D CA 0.722 54.727 54.000 0.010 0.000 0.902 250 D CB 0.821 41.643 40.800 0.038 0.000 1.038 250 D HN -0.004 nan 8.370 nan 0.000 0.499 251 T N 1.818 116.374 114.554 0.002 0.000 2.809 251 T HA 0.428 4.778 4.350 -0.000 0.000 0.284 251 T C -0.096 174.546 174.700 -0.097 0.000 0.992 251 T CA -0.540 61.559 62.100 -0.002 0.000 0.957 251 T CB 1.953 70.864 68.868 0.071 0.000 0.942 251 T HN -0.141 nan 8.240 nan 0.000 0.439 252 I N 3.921 124.391 120.570 -0.167 0.000 2.355 252 I HA 0.358 4.528 4.170 -0.000 0.000 0.288 252 I C 0.139 176.191 176.117 -0.109 0.000 0.999 252 I CA -0.848 60.305 61.300 -0.245 0.000 1.163 252 I CB 1.230 38.912 38.000 -0.530 0.000 1.316 252 I HN 0.329 nan 8.210 nan 0.000 0.454 253 V N 7.868 127.777 119.914 -0.009 0.000 2.607 253 V HA 0.469 4.589 4.120 -0.000 0.000 0.289 253 V C -0.121 176.180 176.094 0.345 0.000 1.053 253 V CA -0.281 62.033 62.300 0.023 0.000 0.996 253 V CB 1.305 33.113 31.823 -0.025 0.000 0.995 253 V HN 0.637 nan 8.190 nan 0.000 0.476 254 F N 2.049 122.043 119.950 0.073 0.000 2.662 254 F HA 0.821 5.348 4.527 0.000 0.000 0.312 254 F C -0.883 175.032 175.800 0.192 0.000 1.113 254 F CA -1.032 57.088 58.000 0.201 0.000 0.951 254 F CB 1.787 40.815 39.000 0.047 0.000 1.344 254 F HN 0.415 nan 8.300 nan 0.000 0.462 255 Q N 0.442 120.483 119.800 0.402 0.000 2.421 255 Q HA 0.641 4.981 4.340 -0.000 0.000 0.280 255 Q C -1.609 174.632 176.000 0.402 0.000 1.085 255 Q CA -1.269 54.691 55.803 0.262 0.000 0.807 255 Q CB 2.849 31.837 28.738 0.417 0.000 1.405 255 Q HN 0.769 nan 8.270 nan 0.000 0.419 256 T N 1.440 116.164 114.554 0.283 0.000 2.809 256 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 256 T C -0.944 173.882 174.700 0.210 0.000 0.992 256 T CA -0.611 61.659 62.100 0.283 0.000 0.957 256 T CB 0.493 69.496 68.868 0.225 0.000 0.942 256 T HN 0.359 nan 8.240 nan 0.000 0.439 257 H N 0.863 119.972 119.070 0.066 0.000 2.502 257 H HA 0.509 5.065 4.556 -0.000 0.000 0.338 257 H C -0.470 174.880 175.328 0.036 0.000 1.155 257 H CA -0.912 55.164 56.048 0.047 0.000 1.237 257 H CB 1.858 31.645 29.762 0.042 0.000 1.534 257 H HN 0.263 nan 8.280 nan 0.000 0.523 258 V N 3.488 123.478 119.914 0.127 0.000 2.318 258 V HA -0.024 4.096 4.120 -0.000 0.000 0.271 258 V C 1.330 177.482 176.094 0.097 0.000 1.030 258 V CA -0.226 62.128 62.300 0.089 0.000 0.844 258 V CB 0.786 32.641 31.823 0.055 0.000 1.015 258 V HN 0.629 nan 8.190 nan 0.000 0.460 259 V N 3.469 123.432 119.914 0.082 0.000 2.332 259 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 259 V C 1.984 178.114 176.094 0.059 0.000 1.055 259 V CA 2.344 64.682 62.300 0.063 0.000 1.038 259 V CB -0.529 31.316 31.823 0.036 0.000 0.651 259 V HN 0.908 nan 8.190 nan 0.000 0.450 260 D N -0.227 120.211 120.400 0.063 0.000 2.178 260 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 260 D C 2.247 178.588 176.300 0.068 0.000 0.980 260 D CA 1.214 55.251 54.000 0.063 0.000 0.842 260 D CB -0.141 40.704 40.800 0.075 0.000 0.948 260 D HN 0.372 nan 8.370 nan 0.000 0.472 261 R N -1.135 119.413 120.500 0.079 0.000 2.476 261 R HA 0.279 4.619 4.340 -0.000 0.000 0.276 261 R C 0.690 177.030 176.300 0.067 0.000 0.941 261 R CA 0.339 56.486 56.100 0.078 0.000 1.088 261 R CB 1.085 31.446 30.300 0.102 0.000 1.216 261 R HN 0.110 nan 8.270 nan 0.000 0.533 262 G N 2.480 111.324 108.800 0.073 0.000 2.295 262 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.287 262 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.287 262 G C 0.139 175.080 174.900 0.069 0.000 1.055 262 G CA 0.858 46.007 45.100 0.082 0.000 0.922 262 G HN 0.405 nan 8.290 nan 0.000 0.503 263 T N -2.279 112.304 114.554 0.048 0.000 2.949 263 T HA 0.774 5.124 4.350 -0.000 0.000 0.287 263 T C 0.183 174.821 174.700 -0.104 0.000 1.034 263 T CA -1.097 60.997 62.100 -0.011 0.000 1.018 263 T CB 2.366 71.232 68.868 -0.003 0.000 1.135 263 T HN 0.482 nan 8.240 nan 0.000 0.532 264 I N 1.602 122.058 120.570 -0.189 0.000 2.330 264 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 264 I C 1.160 177.194 176.117 -0.137 0.000 1.001 264 I CA -1.030 60.081 61.300 -0.316 0.000 1.193 264 I CB 1.491 39.260 38.000 -0.387 0.000 1.345 264 I HN 0.944 nan 8.210 nan 0.000 0.461 265 A N 7.343 130.116 122.820 -0.079 0.000 1.943 265 A HA 0.356 4.676 4.320 -0.000 0.000 0.213 265 A C 0.871 178.487 177.584 0.054 0.000 1.181 265 A CA 0.928 52.967 52.037 0.003 0.000 0.653 265 A CB 0.196 19.213 19.000 0.028 0.000 0.833 265 A HN 0.613 nan 8.150 nan 0.000 0.451 266 I N -0.069 120.505 120.570 0.007 0.000 2.534 266 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 266 I C -1.035 174.997 176.117 -0.142 0.000 1.077 266 I CA -0.658 60.611 61.300 -0.052 0.000 1.051 266 I CB 2.043 40.037 38.000 -0.011 0.000 1.234 266 I HN 0.134 nan 8.210 nan 0.000 0.425 267 N N 3.187 121.766 118.700 -0.201 0.000 2.831 267 N HA 0.410 5.150 4.740 -0.000 0.000 0.276 267 N C -0.824 174.531 175.510 -0.257 0.000 1.416 267 N CA -0.736 52.191 53.050 -0.204 0.000 0.799 267 N CB 1.646 40.048 38.487 -0.142 0.000 1.554 267 N HN 0.583 nan 8.380 nan 0.000 0.541 268 N N -1.158 117.417 118.700 -0.209 0.000 2.714 268 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 268 N C -1.461 173.955 175.510 -0.158 0.000 1.024 268 N CA 1.017 53.976 53.050 -0.152 0.000 0.726 268 N CB -1.062 37.346 38.487 -0.131 0.000 0.908 268 N HN 0.602 nan 8.380 nan 0.000 0.542 269 A N -0.421 122.182 122.820 -0.362 0.000 2.435 269 A HA 0.977 5.297 4.320 -0.000 0.000 0.304 269 A C -0.423 176.650 177.584 -0.852 0.000 1.064 269 A CA 0.109 51.721 52.037 -0.708 0.000 0.727 269 A CB 1.979 20.144 19.000 -1.393 0.000 1.284 269 A HN 0.705 nan 8.150 nan 0.000 0.415 270 A N 0.895 123.221 122.820 -0.825 0.000 2.610 270 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 270 A C -0.877 176.603 177.584 -0.172 0.000 1.086 270 A CA -0.236 51.391 52.037 -0.683 0.000 0.677 270 A CB 0.770 18.706 19.000 -1.774 0.000 1.278 270 A HN 1.878 nan 8.150 nan 0.000 0.414 271 I N -1.778 118.735 120.570 -0.096 0.000 2.646 271 I HA 0.741 4.911 4.170 -0.000 0.000 0.299 271 I C -0.501 175.633 176.117 0.029 0.000 1.036 271 I CA -0.860 60.357 61.300 -0.137 0.000 1.074 271 I CB 2.136 39.816 38.000 -0.532 0.000 1.258 271 I HN 0.605 nan 8.210 nan 0.000 0.430 272 K N 5.768 126.172 120.400 0.006 0.000 2.293 272 K HA 0.539 4.859 4.320 -0.000 0.000 0.267 272 K C -0.949 175.652 176.600 0.002 0.000 1.010 272 K CA -0.625 55.654 56.287 -0.012 0.000 0.875 272 K CB 1.134 33.529 32.500 -0.175 0.000 1.106 272 K HN 0.674 nan 8.250 nan 0.000 0.450 273 L N 4.120 125.342 121.223 -0.002 0.000 2.456 273 L HA 0.130 4.470 4.340 -0.000 0.000 0.272 273 L C 0.381 177.182 176.870 -0.114 0.000 1.189 273 L CA -0.676 54.156 54.840 -0.013 0.000 0.846 273 L CB 0.805 42.861 42.059 -0.005 0.000 1.111 273 L HN 0.364 nan 8.230 nan 0.000 0.475 274 V N 1.653 121.432 119.914 -0.225 0.000 3.185 274 V HA 0.234 4.354 4.120 -0.000 0.000 0.305 274 V C 1.035 176.990 176.094 -0.232 0.000 1.090 274 V CA -0.153 61.917 62.300 -0.382 0.000 1.107 274 V CB 1.027 32.378 31.823 -0.786 0.000 1.061 274 V HN 0.936 nan 8.190 nan 0.000 0.480 275 G N 0.000 108.669 108.800 -0.219 0.000 5.446 275 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 275 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 275 G CA 0.000 45.026 45.100 -0.124 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925