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 1fxh_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSSEIKIVRD EYGMPHIYAN DTWHLFYGYG YVVAQDRLFQ MEMARRSTQG DATA SEQUENCE TVAEVLGKDF VKFDKDIRRN YWPDAIRAQI AALSPEDMSI LQGYADGMNA DATA SEQUENCE WIDKVNTNPE TLLPKQFNTF GFTPKRWEPF DVAMIFVGTM ANRFSDSTSE DATA SEQUENCE IDNLALLTAL KDKYGVSQGM AVFNQLKWLV NPSAPTTIAV QESNYPLKFN DATA SEQUENCE QQNSQT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.542 174.600 -0.097 0.000 1.055 3 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 3 S CB 0.000 63.171 63.200 -0.049 0.000 0.593 4 S N 2.703 118.338 115.700 -0.108 0.000 2.423 4 S HA -0.078 3.927 4.470 -0.775 0.000 0.231 4 S C 1.644 176.010 174.600 -0.390 0.000 1.014 4 S CA 1.484 59.575 58.200 -0.182 0.000 0.965 4 S CB -0.559 62.575 63.200 -0.110 0.000 0.785 4 S HN 1.390 nan 8.310 nan 0.000 0.495 5 S N 0.272 115.829 115.700 -0.238 0.000 2.575 5 S HA 0.211 4.216 4.470 -0.775 0.000 0.215 5 S C 0.264 174.806 174.600 -0.097 0.000 0.966 5 S CA -0.521 57.578 58.200 -0.169 0.000 0.911 5 S CB -0.376 62.848 63.200 0.040 0.000 0.780 5 S HN 0.664 nan 8.310 nan 0.000 0.514 6 E N 1.112 121.232 120.200 -0.134 0.000 2.259 6 E HA 0.472 4.357 4.350 -0.775 0.000 0.281 6 E C -1.145 175.435 176.600 -0.033 0.000 1.027 6 E CA -0.506 55.860 56.400 -0.057 0.000 0.838 6 E CB 0.629 30.299 29.700 -0.049 0.000 1.066 6 E HN 0.445 nan 8.360 nan 0.000 0.401 7 I N 4.883 125.451 120.570 -0.004 0.000 2.439 7 I HA 0.266 3.971 4.170 -0.775 0.000 0.285 7 I C -0.255 175.875 176.117 0.022 0.000 1.021 7 I CA -0.709 60.601 61.300 0.016 0.000 1.091 7 I CB 1.695 39.689 38.000 -0.011 0.000 1.242 7 I HN 0.357 nan 8.210 nan 0.000 0.439 8 K N 7.520 127.968 120.400 0.080 0.000 2.185 8 K HA 0.655 4.510 4.320 -0.775 0.000 0.269 8 K C -1.197 175.505 176.600 0.171 0.000 0.987 8 K CA -0.533 55.810 56.287 0.094 0.000 0.865 8 K CB 1.380 33.911 32.500 0.051 0.000 1.090 8 K HN 0.570 nan 8.250 nan 0.000 0.450 9 I N 4.596 125.234 120.570 0.113 0.000 2.382 9 I HA 0.226 3.931 4.170 -0.775 0.000 0.286 9 I C -0.871 175.320 176.117 0.123 0.000 1.002 9 I CA -1.072 60.300 61.300 0.120 0.000 1.135 9 I CB 1.904 39.950 38.000 0.076 0.000 1.288 9 I HN 0.213 nan 8.210 nan 0.000 0.448 10 V N 6.880 126.908 119.914 0.189 0.000 2.409 10 V HA 0.455 4.110 4.120 -0.775 0.000 0.291 10 V C 0.069 176.255 176.094 0.154 0.000 1.020 10 V CA -0.672 61.717 62.300 0.148 0.000 0.848 10 V CB 1.652 33.575 31.823 0.166 0.000 0.990 10 V HN 0.653 nan 8.190 nan 0.000 0.430 11 R N 2.891 123.447 120.500 0.092 0.000 2.346 11 R HA 0.449 4.324 4.340 -0.775 0.000 0.311 11 R C -0.376 175.973 176.300 0.080 0.000 0.983 11 R CA -0.712 55.442 56.100 0.090 0.000 0.880 11 R CB 1.499 31.821 30.300 0.037 0.000 1.100 11 R HN 0.901 nan 8.270 nan 0.000 0.453 12 D N 1.120 121.590 120.400 0.117 0.000 2.425 12 D HA -0.029 4.146 4.640 -0.775 0.000 0.274 12 D C 0.321 176.650 176.300 0.048 0.000 1.242 12 D CA -0.346 53.705 54.000 0.085 0.000 1.060 12 D CB 0.429 41.308 40.800 0.132 0.000 1.112 12 D HN 0.423 nan 8.370 nan 0.000 0.561 13 E N -1.989 118.227 120.200 0.027 0.000 2.478 13 E HA -0.091 3.794 4.350 -0.775 0.000 0.198 13 E C 0.323 176.748 176.600 -0.291 0.000 1.046 13 E CA 0.580 56.911 56.400 -0.115 0.000 0.870 13 E CB -0.217 29.397 29.700 -0.144 0.000 0.818 13 E HN 0.400 nan 8.360 nan 0.000 0.527 14 Y N -0.950 119.358 120.300 0.013 0.000 2.584 14 Y HA 0.272 4.359 4.550 -0.772 0.000 0.254 14 Y C 1.462 177.363 175.900 0.002 0.000 1.177 14 Y CA 0.112 58.217 58.100 0.007 0.000 1.216 14 Y CB 1.173 39.637 38.460 0.008 0.000 1.172 14 Y HN 0.063 nan 8.280 nan 0.000 0.529 15 G N 0.682 109.531 108.800 0.080 0.000 2.184 15 G HA2 -0.372 3.124 3.960 -0.775 0.000 0.264 15 G HA3 -0.372 3.124 3.960 -0.775 0.000 0.264 15 G C 0.477 175.406 174.900 0.048 0.000 0.975 15 G CA 0.174 45.301 45.100 0.045 0.000 0.642 15 G HN 0.361 nan 8.290 nan 0.000 0.536 16 M N 2.887 122.538 119.600 0.085 0.000 2.268 16 M HA 0.329 4.344 4.480 -0.775 0.000 0.349 16 M C -1.786 174.525 176.300 0.020 0.000 1.485 16 M CA -1.354 53.964 55.300 0.030 0.000 1.094 16 M CB 0.701 33.327 32.600 0.043 0.000 1.843 16 M HN 0.094 nan 8.290 nan 0.000 0.460 17 P HA 0.222 nan 4.420 nan 0.000 0.285 17 P C -1.675 175.482 177.300 -0.238 0.000 1.259 17 P CA -0.077 62.979 63.100 -0.074 0.000 0.794 17 P CB 0.617 32.257 31.700 -0.101 0.000 0.940 18 H N 2.141 121.161 119.070 -0.083 0.000 2.539 18 H HA 0.404 4.496 4.556 -0.773 0.000 0.332 18 H C 0.063 175.257 175.328 -0.224 0.000 1.031 18 H CA -0.540 55.398 56.048 -0.185 0.000 1.206 18 H CB 0.879 30.576 29.762 -0.109 0.000 1.446 18 H HN 0.228 nan 8.280 nan 0.000 0.496 19 I N 4.005 124.388 120.570 -0.311 0.000 2.353 19 I HA 0.158 3.863 4.170 -0.775 0.000 0.293 19 I C -0.572 175.291 176.117 -0.424 0.000 0.992 19 I CA -0.708 60.448 61.300 -0.240 0.000 1.268 19 I CB 0.286 38.145 38.000 -0.235 0.000 1.387 19 I HN 0.578 nan 8.210 nan 0.000 0.478 20 Y N 4.466 124.743 120.300 -0.039 0.000 2.328 20 Y HA 0.720 4.806 4.550 -0.773 0.000 0.333 20 Y C 0.292 176.170 175.900 -0.037 0.000 0.958 20 Y CA -0.691 57.387 58.100 -0.036 0.000 1.167 20 Y CB 1.887 40.331 38.460 -0.026 0.000 1.151 20 Y HN 0.694 nan 8.280 nan 0.000 0.470 21 A N 2.493 125.352 122.820 0.064 0.000 2.606 21 A HA 0.450 4.305 4.320 -0.775 0.000 0.293 21 A C -0.416 177.187 177.584 0.032 0.000 1.082 21 A CA -0.933 51.130 52.037 0.043 0.000 0.685 21 A CB 1.164 20.200 19.000 0.060 0.000 1.284 21 A HN 0.857 nan 8.150 nan 0.000 0.408 22 N N -0.525 118.177 118.700 0.004 0.000 2.251 22 N HA 0.000 4.275 4.740 -0.775 0.000 0.181 22 N C -0.265 175.277 175.510 0.054 0.000 1.019 22 N CA 1.256 54.310 53.050 0.008 0.000 0.862 22 N CB 0.158 38.621 38.487 -0.040 0.000 0.992 22 N HN 0.859 nan 8.380 nan 0.000 0.429 23 D N -1.726 118.740 120.400 0.110 0.000 2.497 23 D HA 0.223 4.398 4.640 -0.775 0.000 0.243 23 D C 0.594 177.054 176.300 0.267 0.000 1.039 23 D CA -0.583 53.530 54.000 0.189 0.000 1.052 23 D CB 0.530 41.466 40.800 0.227 0.000 1.344 23 D HN -0.269 nan 8.370 nan 0.000 0.553 24 T N -0.850 113.880 114.554 0.292 0.000 2.652 24 T HA -0.181 3.704 4.350 -0.775 0.000 0.267 24 T C 1.220 176.204 174.700 0.473 0.000 1.039 24 T CA 1.636 63.962 62.100 0.377 0.000 1.153 24 T CB -0.663 68.409 68.868 0.341 0.000 0.863 24 T HN 0.578 nan 8.240 nan 0.000 0.428 25 W N 1.508 122.963 121.300 0.258 0.000 2.335 25 W HA -0.188 4.008 4.660 -0.773 0.000 0.311 25 W C 2.211 178.836 176.519 0.175 0.000 1.213 25 W CA 1.550 59.019 57.345 0.207 0.000 1.274 25 W CB -0.533 28.983 29.460 0.094 0.000 1.148 25 W HN 0.431 nan 8.180 nan 0.000 0.498 26 H N -0.707 118.544 119.070 0.301 0.000 2.389 26 H HA -0.153 3.938 4.556 -0.775 0.000 0.299 26 H C 1.944 177.243 175.328 -0.047 0.000 1.081 26 H CA 2.012 58.074 56.048 0.024 0.000 1.345 26 H CB -0.745 29.081 29.762 0.106 0.000 1.393 26 H HN 0.168 nan 8.280 nan 0.000 0.520 27 L N -0.421 120.864 121.223 0.104 0.000 1.994 27 L HA -0.144 3.731 4.340 -0.775 0.000 0.208 27 L C 1.428 178.167 176.870 -0.219 0.000 1.071 27 L CA 1.680 56.454 54.840 -0.109 0.000 0.745 27 L CB -0.544 41.380 42.059 -0.226 0.000 0.892 27 L HN 0.140 nan 8.230 nan 0.000 0.431 28 F N -2.265 117.720 119.950 0.058 0.000 2.558 28 F HA -0.085 3.976 4.527 -0.777 0.000 0.298 28 F C 2.144 177.889 175.800 -0.093 0.000 1.119 28 F CA 0.860 58.903 58.000 0.072 0.000 1.451 28 F CB -0.700 38.371 39.000 0.118 0.000 1.091 28 F HN 0.158 nan 8.300 nan 0.000 0.563 29 Y N 0.808 120.947 120.300 -0.268 0.000 2.145 29 Y HA -0.082 4.004 4.550 -0.774 0.000 0.286 29 Y C 2.439 178.189 175.900 -0.250 0.000 1.145 29 Y CA 1.507 59.337 58.100 -0.449 0.000 1.148 29 Y CB -0.885 37.049 38.460 -0.876 0.000 0.981 29 Y HN 0.010 nan 8.280 nan 0.000 0.507 30 G N -0.674 108.191 108.800 0.109 0.000 2.418 30 G HA2 -0.340 3.155 3.960 -0.775 0.000 0.217 30 G HA3 -0.340 3.155 3.960 -0.775 0.000 0.217 30 G C 1.605 176.522 174.900 0.029 0.000 1.158 30 G CA 1.028 46.168 45.100 0.067 0.000 0.771 30 G HN 0.496 nan 8.290 nan 0.000 0.545 31 Y N 2.217 122.395 120.300 -0.203 0.000 2.097 31 Y HA -0.111 3.972 4.550 -0.778 0.000 0.282 31 Y C 2.808 178.436 175.900 -0.454 0.000 1.152 31 Y CA 1.334 59.277 58.100 -0.263 0.000 1.136 31 Y CB -0.963 37.389 38.460 -0.181 0.000 0.975 31 Y HN 0.133 nan 8.280 nan 0.000 0.498 32 G N -1.372 107.058 108.800 -0.617 0.000 2.442 32 G HA2 -0.356 3.139 3.960 -0.775 0.000 0.219 32 G HA3 -0.356 3.139 3.960 -0.775 0.000 0.219 32 G C 1.700 176.298 174.900 -0.504 0.000 1.141 32 G CA 0.969 45.460 45.100 -1.016 0.000 0.763 32 G HN 0.533 nan 8.290 nan 0.000 0.554 33 Y N 1.728 121.762 120.300 -0.443 0.000 2.114 33 Y HA -0.209 3.876 4.550 -0.775 0.000 0.284 33 Y C 2.977 178.684 175.900 -0.322 0.000 1.143 33 Y CA 2.216 60.126 58.100 -0.317 0.000 1.135 33 Y CB -0.392 37.948 38.460 -0.200 0.000 0.980 33 Y HN 0.122 nan 8.280 nan 0.000 0.499 34 V N -3.056 116.785 119.914 -0.122 0.000 2.626 34 V HA -0.162 3.493 4.120 -0.775 0.000 0.252 34 V C 2.048 177.994 176.094 -0.247 0.000 1.067 34 V CA 1.536 63.706 62.300 -0.216 0.000 1.081 34 V CB -1.434 30.337 31.823 -0.086 0.000 0.686 34 V HN 0.243 nan 8.190 nan 0.000 0.468 35 V N 1.172 120.959 119.914 -0.212 0.000 2.358 35 V HA -0.140 3.515 4.120 -0.775 0.000 0.246 35 V C 3.086 179.038 176.094 -0.236 0.000 1.047 35 V CA 2.146 64.331 62.300 -0.192 0.000 1.035 35 V CB -1.141 30.530 31.823 -0.254 0.000 0.658 35 V HN 0.644 nan 8.190 nan 0.000 0.452 36 A N -0.959 121.671 122.820 -0.317 0.000 1.969 36 A HA -0.238 3.617 4.320 -0.775 0.000 0.218 36 A C 2.172 179.615 177.584 -0.235 0.000 1.169 36 A CA 1.611 53.523 52.037 -0.209 0.000 0.635 36 A CB -0.344 18.573 19.000 -0.138 0.000 0.810 36 A HN 0.640 nan 8.150 nan 0.000 0.445 37 Q N -0.633 118.797 119.800 -0.616 0.000 2.083 37 Q HA -0.120 3.755 4.340 -0.775 0.000 0.198 37 Q C 1.129 176.962 176.000 -0.279 0.000 0.969 37 Q CA 1.349 56.709 55.803 -0.739 0.000 0.838 37 Q CB -0.101 28.029 28.738 -1.015 0.000 0.900 37 Q HN 0.591 nan 8.270 nan 0.000 0.436 38 D N -0.227 120.049 120.400 -0.207 0.000 2.216 38 D HA -0.003 4.172 4.640 -0.775 0.000 0.208 38 D C 0.839 177.124 176.300 -0.025 0.000 0.960 38 D CA 0.780 54.723 54.000 -0.095 0.000 0.861 38 D CB 0.417 41.169 40.800 -0.079 0.000 0.985 38 D HN 0.020 nan 8.370 nan 0.000 0.493 39 R N 0.564 121.054 120.500 -0.017 0.000 2.661 39 R HA 0.149 4.024 4.340 -0.775 0.000 0.429 39 R C 1.190 177.535 176.300 0.076 0.000 1.044 39 R CA -0.228 55.892 56.100 0.032 0.000 1.065 39 R CB -0.074 30.237 30.300 0.017 0.000 1.377 39 R HN 0.057 nan 8.270 nan 0.000 0.600 40 L N 0.406 121.709 121.223 0.134 0.000 2.012 40 L HA -0.067 3.808 4.340 -0.775 0.000 0.210 40 L C 1.787 178.861 176.870 0.340 0.000 1.073 40 L CA 1.847 56.833 54.840 0.244 0.000 0.748 40 L CB -0.526 41.744 42.059 0.352 0.000 0.891 40 L HN 0.190 nan 8.230 nan 0.000 0.431 41 F N 0.068 120.067 119.950 0.082 0.000 2.113 41 F HA -0.216 3.846 4.527 -0.774 0.000 0.297 41 F C 2.698 178.437 175.800 -0.101 0.000 1.103 41 F CA 2.043 59.910 58.000 -0.222 0.000 1.248 41 F CB -0.494 38.213 39.000 -0.489 0.000 0.999 41 F HN 0.331 nan 8.300 nan 0.000 0.475 42 Q N -0.417 119.378 119.800 -0.007 0.000 2.096 42 Q HA -0.236 3.639 4.340 -0.775 0.000 0.204 42 Q C 2.065 178.040 176.000 -0.042 0.000 0.982 42 Q CA 1.979 57.742 55.803 -0.067 0.000 0.850 42 Q CB -0.100 28.650 28.738 0.021 0.000 0.901 42 Q HN 0.321 nan 8.270 nan 0.000 0.422 43 M N 0.252 119.891 119.600 0.066 0.000 2.200 43 M HA -0.107 3.908 4.480 -0.775 0.000 0.265 43 M C 1.993 178.531 176.300 0.397 0.000 1.066 43 M CA 1.358 56.779 55.300 0.202 0.000 1.127 43 M CB -0.899 31.762 32.600 0.102 0.000 1.379 43 M HN 0.236 nan 8.290 nan 0.000 0.420 44 E N 0.907 121.304 120.200 0.327 0.000 2.051 44 E HA -0.156 3.729 4.350 -0.775 0.000 0.192 44 E C 1.862 178.450 176.600 -0.019 0.000 0.991 44 E CA 1.546 58.116 56.400 0.284 0.000 0.799 44 E CB -0.072 29.858 29.700 0.385 0.000 0.748 44 E HN 0.228 nan 8.360 nan 0.000 0.449 45 M N 0.080 119.516 119.600 -0.272 0.000 2.319 45 M HA 0.092 4.107 4.480 -0.775 0.000 0.265 45 M C 2.225 178.417 176.300 -0.181 0.000 1.068 45 M CA 1.382 56.472 55.300 -0.351 0.000 1.118 45 M CB -1.200 31.030 32.600 -0.617 0.000 1.395 45 M HN 0.287 nan 8.290 nan 0.000 0.435 46 A N 0.127 122.896 122.820 -0.085 0.000 1.930 46 A HA -0.173 3.682 4.320 -0.775 0.000 0.217 46 A C 2.375 179.948 177.584 -0.019 0.000 1.175 46 A CA 1.724 53.748 52.037 -0.021 0.000 0.627 46 A CB -0.656 18.369 19.000 0.042 0.000 0.815 46 A HN 0.469 nan 8.150 nan 0.000 0.443 47 R N -0.318 120.175 120.500 -0.012 0.000 2.083 47 R HA -0.135 3.740 4.340 -0.775 0.000 0.237 47 R C 2.336 178.546 176.300 -0.150 0.000 1.137 47 R CA 1.778 57.783 56.100 -0.159 0.000 0.951 47 R CB -0.269 29.758 30.300 -0.454 0.000 0.851 47 R HN 0.500 nan 8.270 nan 0.000 0.434 48 R N -0.251 120.172 120.500 -0.128 0.000 2.115 48 R HA -0.025 3.850 4.340 -0.775 0.000 0.230 48 R C 2.443 178.742 176.300 -0.002 0.000 1.111 48 R CA 1.606 57.648 56.100 -0.097 0.000 0.976 48 R CB -0.092 30.118 30.300 -0.150 0.000 0.870 48 R HN 0.211 nan 8.270 nan 0.000 0.445 49 S N 0.056 115.764 115.700 0.014 0.000 2.356 49 S HA -0.127 3.878 4.470 -0.775 0.000 0.223 49 S C 2.059 176.721 174.600 0.104 0.000 1.032 49 S CA 1.906 60.217 58.200 0.185 0.000 1.005 49 S CB -0.265 62.989 63.200 0.092 0.000 0.867 49 S HN 0.570 nan 8.310 nan 0.000 0.449 50 T N -0.294 114.232 114.554 -0.046 0.000 3.085 50 T HA 0.094 3.979 4.350 -0.775 0.000 0.263 50 T C 1.315 175.853 174.700 -0.270 0.000 1.127 50 T CA 0.609 62.604 62.100 -0.175 0.000 1.103 50 T CB -0.138 68.607 68.868 -0.205 0.000 0.921 50 T HN 0.363 nan 8.240 nan 0.000 0.510 51 Q N 0.288 119.999 119.800 -0.149 0.000 2.217 51 Q HA 0.380 4.255 4.340 -0.775 0.000 0.217 51 Q C 1.058 177.057 176.000 -0.002 0.000 0.844 51 Q CA 0.019 55.780 55.803 -0.070 0.000 0.957 51 Q CB 0.894 29.633 28.738 0.002 0.000 1.127 51 Q HN 0.649 nan 8.270 nan 0.000 0.503 52 G N 2.180 110.964 108.800 -0.027 0.000 2.298 52 G HA2 -0.257 3.239 3.960 -0.775 0.000 0.287 52 G HA3 -0.257 3.239 3.960 -0.775 0.000 0.287 52 G C 0.364 175.287 174.900 0.038 0.000 1.075 52 G CA 0.714 45.806 45.100 -0.014 0.000 0.960 52 G HN 0.369 nan 8.290 nan 0.000 0.502 53 T N -3.579 110.995 114.554 0.033 0.000 3.296 53 T HA 0.476 4.362 4.350 -0.775 0.000 0.285 53 T C 1.744 176.414 174.700 -0.051 0.000 1.014 53 T CA 0.587 62.680 62.100 -0.012 0.000 0.920 53 T CB 0.966 69.805 68.868 -0.048 0.000 1.143 53 T HN 0.334 nan 8.240 nan 0.000 0.522 54 V N 1.394 121.312 119.914 0.007 0.000 2.379 54 V HA -0.012 3.643 4.120 -0.775 0.000 0.245 54 V C 3.124 179.125 176.094 -0.154 0.000 1.044 54 V CA 1.875 64.089 62.300 -0.143 0.000 1.036 54 V CB -1.174 30.536 31.823 -0.189 0.000 0.664 54 V HN 0.696 nan 8.190 nan 0.000 0.453 55 A N -0.435 122.401 122.820 0.027 0.000 1.986 55 A HA -0.297 3.558 4.320 -0.775 0.000 0.220 55 A C 2.147 179.720 177.584 -0.019 0.000 1.171 55 A CA 2.012 54.089 52.037 0.067 0.000 0.640 55 A CB -0.560 18.515 19.000 0.125 0.000 0.811 55 A HN 0.622 nan 8.150 nan 0.000 0.451 56 E N -0.797 119.366 120.200 -0.062 0.000 2.147 56 E HA -0.197 3.688 4.350 -0.775 0.000 0.199 56 E C 1.825 178.339 176.600 -0.142 0.000 1.005 56 E CA 1.984 58.328 56.400 -0.092 0.000 0.810 56 E CB -0.156 29.474 29.700 -0.117 0.000 0.736 56 E HN 0.731 nan 8.360 nan 0.000 0.460 57 V N -3.259 116.516 119.914 -0.232 0.000 3.572 57 V HA 0.137 3.792 4.120 -0.775 0.000 0.260 57 V C 1.494 177.522 176.094 -0.110 0.000 1.324 57 V CA 0.172 62.308 62.300 -0.273 0.000 1.068 57 V CB 0.152 31.533 31.823 -0.736 0.000 0.837 57 V HN 0.090 nan 8.190 nan 0.000 0.450 58 L N 1.325 122.470 121.223 -0.129 0.000 2.664 58 L HA 0.714 4.589 4.340 -0.775 0.000 0.233 58 L C 1.238 178.166 176.870 0.097 0.000 1.113 58 L CA 0.572 55.382 54.840 -0.050 0.000 0.896 58 L CB 0.061 41.899 42.059 -0.369 0.000 1.163 58 L HN 0.632 nan 8.230 nan 0.000 0.497 59 G N 1.793 110.645 108.800 0.086 0.000 2.660 59 G HA2 -0.270 3.225 3.960 -0.775 0.000 0.247 59 G HA3 -0.270 3.225 3.960 -0.775 0.000 0.247 59 G C 0.592 175.599 174.900 0.178 0.000 1.328 59 G CA 0.035 45.208 45.100 0.121 0.000 0.884 59 G HN 0.302 nan 8.290 nan 0.000 0.531 60 K N -0.655 119.816 120.400 0.119 0.000 2.218 60 K HA -0.140 3.715 4.320 -0.775 0.000 0.205 60 K C 1.292 177.944 176.600 0.086 0.000 1.046 60 K CA 2.154 58.496 56.287 0.092 0.000 0.933 60 K CB -0.151 32.380 32.500 0.053 0.000 0.728 60 K HN 0.390 nan 8.250 nan 0.000 0.454 61 D N 0.177 120.630 120.400 0.088 0.000 2.350 61 D HA -0.081 4.094 4.640 -0.775 0.000 0.216 61 D C 0.574 176.721 176.300 -0.255 0.000 0.968 61 D CA 0.872 54.822 54.000 -0.083 0.000 0.894 61 D CB -0.039 40.672 40.800 -0.148 0.000 0.909 61 D HN 0.309 nan 8.370 nan 0.000 0.520 62 F N -0.597 119.377 119.950 0.040 0.000 2.654 62 F HA 0.110 4.170 4.527 -0.779 0.000 0.303 62 F C 1.850 177.732 175.800 0.136 0.000 1.099 62 F CA -0.206 57.845 58.000 0.085 0.000 1.270 62 F CB 0.273 39.297 39.000 0.040 0.000 1.024 62 F HN -0.236 nan 8.300 nan 0.000 0.548 63 V N 0.271 120.302 119.914 0.194 0.000 2.307 63 V HA -0.272 3.383 4.120 -0.775 0.000 0.245 63 V C 2.336 178.495 176.094 0.107 0.000 1.045 63 V CA 1.844 64.224 62.300 0.133 0.000 1.024 63 V CB -0.359 31.509 31.823 0.076 0.000 0.651 63 V HN 0.270 nan 8.190 nan 0.000 0.449 64 K N -0.719 119.731 120.400 0.084 0.000 2.057 64 K HA -0.197 3.659 4.320 -0.775 0.000 0.207 64 K C 2.105 178.754 176.600 0.081 0.000 1.049 64 K CA 1.872 58.193 56.287 0.057 0.000 0.931 64 K CB -0.383 32.135 32.500 0.030 0.000 0.714 64 K HN 0.452 nan 8.250 nan 0.000 0.440 65 F N 2.925 122.882 119.950 0.012 0.000 2.069 65 F HA -0.262 3.796 4.527 -0.782 0.000 0.298 65 F C 1.726 177.557 175.800 0.052 0.000 1.113 65 F CA 1.744 59.768 58.000 0.039 0.000 1.214 65 F CB -0.242 38.823 39.000 0.109 0.000 0.978 65 F HN 0.007 nan 8.300 nan 0.000 0.474 66 D N 0.546 120.995 120.400 0.083 0.000 2.123 66 D HA -0.184 3.991 4.640 -0.775 0.000 0.196 66 D C 2.213 178.444 176.300 -0.115 0.000 0.992 66 D CA 1.557 55.529 54.000 -0.046 0.000 0.833 66 D CB -0.352 40.508 40.800 0.100 0.000 0.954 66 D HN 0.377 nan 8.370 nan 0.000 0.455 67 K N 0.227 120.595 120.400 -0.053 0.000 2.057 67 K HA -0.170 3.685 4.320 -0.775 0.000 0.207 67 K C 1.795 178.347 176.600 -0.080 0.000 1.049 67 K CA 1.356 57.615 56.287 -0.046 0.000 0.931 67 K CB -0.128 32.362 32.500 -0.016 0.000 0.714 67 K HN 0.081 nan 8.250 nan 0.000 0.440 68 D N 0.758 121.080 120.400 -0.129 0.000 2.144 68 D HA -0.149 4.026 4.640 -0.775 0.000 0.199 68 D C 1.759 177.953 176.300 -0.176 0.000 0.984 68 D CA 0.885 54.803 54.000 -0.137 0.000 0.834 68 D CB 0.145 40.857 40.800 -0.147 0.000 0.955 68 D HN -0.030 nan 8.370 nan 0.000 0.465 69 I N 0.749 121.123 120.570 -0.326 0.000 2.142 69 I HA -0.202 3.503 4.170 -0.775 0.000 0.240 69 I C 2.407 178.511 176.117 -0.021 0.000 1.078 69 I CA 1.313 62.444 61.300 -0.281 0.000 1.343 69 I CB -0.981 36.748 38.000 -0.451 0.000 1.046 69 I HN 0.176 nan 8.210 nan 0.000 0.405 70 R N 0.287 120.798 120.500 0.019 0.000 2.115 70 R HA -0.094 3.781 4.340 -0.775 0.000 0.230 70 R C 2.218 178.577 176.300 0.099 0.000 1.111 70 R CA 0.805 56.986 56.100 0.135 0.000 0.976 70 R CB -0.273 30.045 30.300 0.030 0.000 0.870 70 R HN 0.385 nan 8.270 nan 0.000 0.445 71 R N 0.190 120.721 120.500 0.052 0.000 2.280 71 R HA -0.013 3.862 4.340 -0.775 0.000 0.207 71 R C 1.407 177.770 176.300 0.106 0.000 1.043 71 R CA 0.613 56.752 56.100 0.065 0.000 1.006 71 R CB -0.147 30.170 30.300 0.029 0.000 0.885 71 R HN 0.315 nan 8.270 nan 0.000 0.467 72 N N -0.270 118.508 118.700 0.130 0.000 2.230 72 N HA -0.014 4.261 4.740 -0.775 0.000 0.202 72 N C -0.978 174.686 175.510 0.257 0.000 1.119 72 N CA -0.101 53.028 53.050 0.131 0.000 0.851 72 N CB 0.545 39.055 38.487 0.038 0.000 0.990 72 N HN 0.058 nan 8.380 nan 0.000 0.497 73 Y N -2.646 117.699 120.300 0.075 0.000 2.744 73 Y HA 0.477 4.565 4.550 -0.770 0.000 0.330 73 Y C -2.202 173.841 175.900 0.239 0.000 1.263 73 Y CA -1.676 56.504 58.100 0.132 0.000 1.065 73 Y CB 0.430 38.932 38.460 0.071 0.000 1.306 73 Y HN -0.110 nan 8.280 nan 0.000 0.459 74 W N 4.768 125.912 121.300 -0.259 0.000 2.516 74 W HA 0.354 4.547 4.660 -0.778 0.000 0.293 74 W C -2.488 173.847 176.519 -0.306 0.000 1.006 74 W CA -2.122 55.031 57.345 -0.321 0.000 1.483 74 W CB 2.118 31.512 29.460 -0.109 0.000 1.316 74 W HN 0.503 nan 8.180 nan 0.000 0.411 75 P HA -0.257 nan 4.420 nan 0.000 0.217 75 P C 1.180 178.417 177.300 -0.104 0.000 1.162 75 P CA 2.200 65.126 63.100 -0.291 0.000 0.901 75 P CB 0.407 31.830 31.700 -0.462 0.000 0.793 76 D N -1.048 119.199 120.400 -0.254 0.000 2.182 76 D HA -0.132 4.043 4.640 -0.775 0.000 0.201 76 D C 1.977 178.356 176.300 0.130 0.000 0.986 76 D CA 1.574 55.539 54.000 -0.059 0.000 0.847 76 D CB -0.854 39.926 40.800 -0.032 0.000 0.942 76 D HN 0.124 nan 8.370 nan 0.000 0.467 77 A N 0.973 123.961 122.820 0.279 0.000 1.898 77 A HA -0.138 3.717 4.320 -0.775 0.000 0.216 77 A C 2.155 179.864 177.584 0.209 0.000 1.181 77 A CA 0.799 52.992 52.037 0.260 0.000 0.620 77 A CB -0.426 18.759 19.000 0.307 0.000 0.819 77 A HN 0.102 nan 8.150 nan 0.000 0.442 78 I N -0.134 120.591 120.570 0.258 0.000 2.226 78 I HA -0.197 3.508 4.170 -0.775 0.000 0.245 78 I C 2.534 178.811 176.117 0.266 0.000 1.100 78 I CA 1.409 62.881 61.300 0.286 0.000 1.374 78 I CB -1.337 36.915 38.000 0.421 0.000 1.057 78 I HN 0.361 nan 8.210 nan 0.000 0.413 79 R N 0.679 121.323 120.500 0.240 0.000 2.096 79 R HA -0.099 3.776 4.340 -0.775 0.000 0.235 79 R C 2.368 178.731 176.300 0.105 0.000 1.127 79 R CA 1.451 57.641 56.100 0.150 0.000 0.968 79 R CB -0.356 29.941 30.300 -0.004 0.000 0.861 79 R HN 0.358 nan 8.270 nan 0.000 0.440 80 A N 1.205 124.085 122.820 0.099 0.000 1.902 80 A HA -0.215 3.640 4.320 -0.775 0.000 0.217 80 A C 2.042 179.674 177.584 0.080 0.000 1.181 80 A CA 1.207 53.291 52.037 0.079 0.000 0.623 80 A CB -0.354 18.695 19.000 0.083 0.000 0.818 80 A HN 0.330 nan 8.150 nan 0.000 0.443 81 Q N -0.558 119.300 119.800 0.097 0.000 2.084 81 Q HA -0.106 3.769 4.340 -0.775 0.000 0.202 81 Q C 2.023 178.066 176.000 0.072 0.000 0.978 81 Q CA 1.514 57.366 55.803 0.081 0.000 0.844 81 Q CB -0.320 28.473 28.738 0.092 0.000 0.898 81 Q HN 0.748 nan 8.270 nan 0.000 0.426 82 I N 0.513 121.138 120.570 0.091 0.000 2.252 82 I HA -0.246 3.459 4.170 -0.775 0.000 0.245 82 I C 2.362 178.518 176.117 0.065 0.000 1.102 82 I CA 0.896 62.245 61.300 0.081 0.000 1.385 82 I CB -0.378 37.695 38.000 0.121 0.000 1.064 82 I HN 0.147 nan 8.210 nan 0.000 0.414 83 A N 0.616 123.475 122.820 0.065 0.000 2.019 83 A HA -0.067 3.788 4.320 -0.775 0.000 0.219 83 A C 2.353 179.962 177.584 0.042 0.000 1.164 83 A CA 1.663 53.730 52.037 0.050 0.000 0.644 83 A CB -0.568 18.458 19.000 0.043 0.000 0.805 83 A HN 0.444 nan 8.150 nan 0.000 0.449 84 A N -0.781 122.065 122.820 0.042 0.000 2.218 84 A HA 0.424 4.279 4.320 -0.775 0.000 0.209 84 A C 0.861 178.464 177.584 0.031 0.000 1.168 84 A CA -0.260 51.798 52.037 0.035 0.000 0.804 84 A CB -0.342 18.680 19.000 0.036 0.000 0.834 84 A HN 0.432 nan 8.150 nan 0.000 0.482 85 L N 1.675 122.917 121.223 0.032 0.000 2.456 85 L HA 0.118 3.993 4.340 -0.775 0.000 0.272 85 L C 1.210 178.096 176.870 0.026 0.000 1.189 85 L CA -0.322 54.533 54.840 0.024 0.000 0.846 85 L CB 0.657 42.729 42.059 0.020 0.000 1.111 85 L HN 0.459 nan 8.230 nan 0.000 0.475 86 S N 2.213 117.927 115.700 0.023 0.000 2.589 86 S HA 0.153 4.158 4.470 -0.775 0.000 0.265 86 S C -1.815 172.806 174.600 0.034 0.000 1.342 86 S CA -1.045 57.172 58.200 0.027 0.000 1.005 86 S CB 0.727 63.942 63.200 0.026 0.000 0.909 86 S HN 0.433 nan 8.310 nan 0.000 0.555 87 P HA -0.087 nan 4.420 nan 0.000 0.216 87 P C 1.460 178.799 177.300 0.065 0.000 1.150 87 P CA 1.291 64.420 63.100 0.048 0.000 0.837 87 P CB 0.048 31.773 31.700 0.041 0.000 0.786 88 E N -0.144 120.092 120.200 0.061 0.000 2.047 88 E HA -0.184 3.701 4.350 -0.775 0.000 0.191 88 E C 1.607 178.243 176.600 0.060 0.000 0.987 88 E CA 1.565 58.010 56.400 0.076 0.000 0.799 88 E CB -0.837 28.902 29.700 0.066 0.000 0.752 88 E HN 0.107 nan 8.360 nan 0.000 0.449 89 D N -0.451 119.966 120.400 0.028 0.000 2.144 89 D HA -0.141 4.034 4.640 -0.775 0.000 0.200 89 D C 1.809 178.099 176.300 -0.016 0.000 0.978 89 D CA 1.011 55.003 54.000 -0.014 0.000 0.833 89 D CB -0.274 40.514 40.800 -0.021 0.000 0.961 89 D HN 0.232 nan 8.370 nan 0.000 0.470 90 M N 0.689 120.305 119.600 0.027 0.000 2.159 90 M HA -0.085 3.930 4.480 -0.775 0.000 0.263 90 M C 1.892 178.248 176.300 0.094 0.000 1.063 90 M CA 1.206 56.536 55.300 0.051 0.000 1.110 90 M CB -0.327 32.313 32.600 0.067 0.000 1.374 90 M HN -0.242 nan 8.290 nan 0.000 0.411 91 S N 0.357 116.136 115.700 0.133 0.000 2.419 91 S HA -0.076 3.929 4.470 -0.775 0.000 0.233 91 S C 1.834 176.551 174.600 0.194 0.000 1.016 91 S CA 1.419 59.775 58.200 0.260 0.000 0.974 91 S CB -0.621 62.756 63.200 0.296 0.000 0.786 91 S HN 0.577 nan 8.310 nan 0.000 0.492 92 I N 1.313 121.869 120.570 -0.022 0.000 2.113 92 I HA -0.210 3.495 4.170 -0.775 0.000 0.238 92 I C 2.105 178.088 176.117 -0.222 0.000 1.070 92 I CA 1.308 62.371 61.300 -0.394 0.000 1.332 92 I CB -0.448 37.137 38.000 -0.691 0.000 1.044 92 I HN 0.244 nan 8.210 nan 0.000 0.402 93 L N -0.134 121.010 121.223 -0.131 0.000 2.056 93 L HA -0.221 3.654 4.340 -0.775 0.000 0.207 93 L C 2.667 179.592 176.870 0.091 0.000 1.078 93 L CA 1.224 56.031 54.840 -0.054 0.000 0.749 93 L CB -0.605 41.429 42.059 -0.042 0.000 0.901 93 L HN 0.281 nan 8.230 nan 0.000 0.433 94 Q N 0.507 120.401 119.800 0.157 0.000 2.046 94 Q HA -0.114 3.761 4.340 -0.775 0.000 0.200 94 Q C 2.135 178.288 176.000 0.254 0.000 0.975 94 Q CA 1.951 57.911 55.803 0.261 0.000 0.836 94 Q CB -0.549 28.400 28.738 0.350 0.000 0.896 94 Q HN 0.384 nan 8.270 nan 0.000 0.428 95 G N -0.747 108.138 108.800 0.141 0.000 2.440 95 G HA2 -0.321 3.174 3.960 -0.775 0.000 0.218 95 G HA3 -0.321 3.174 3.960 -0.775 0.000 0.218 95 G C 1.277 176.086 174.900 -0.151 0.000 1.154 95 G CA 0.944 45.819 45.100 -0.374 0.000 0.767 95 G HN 0.473 nan 8.290 nan 0.000 0.552 96 Y N 1.951 122.202 120.300 -0.082 0.000 2.097 96 Y HA -0.072 4.014 4.550 -0.774 0.000 0.282 96 Y C 3.011 178.809 175.900 -0.170 0.000 1.152 96 Y CA 1.664 59.692 58.100 -0.120 0.000 1.136 96 Y CB -0.504 37.876 38.460 -0.134 0.000 0.975 96 Y HN 0.254 nan 8.280 nan 0.000 0.498 97 A N 0.014 122.961 122.820 0.212 0.000 1.877 97 A HA -0.209 3.646 4.320 -0.775 0.000 0.216 97 A C 1.981 179.590 177.584 0.041 0.000 1.186 97 A CA 2.038 54.182 52.037 0.179 0.000 0.620 97 A CB -0.919 18.236 19.000 0.259 0.000 0.822 97 A HN 0.547 nan 8.150 nan 0.000 0.443 98 D N -0.307 120.112 120.400 0.031 0.000 2.149 98 D HA -0.102 4.073 4.640 -0.775 0.000 0.198 98 D C 2.047 178.106 176.300 -0.401 0.000 0.990 98 D CA 1.493 55.498 54.000 0.007 0.000 0.839 98 D CB -0.722 40.249 40.800 0.285 0.000 0.948 98 D HN 0.457 nan 8.370 nan 0.000 0.460 99 G N 0.585 108.927 108.800 -0.763 0.000 2.402 99 G HA2 -0.228 3.267 3.960 -0.775 0.000 0.216 99 G HA3 -0.228 3.267 3.960 -0.775 0.000 0.216 99 G C 1.692 176.304 174.900 -0.479 0.000 1.162 99 G CA 0.525 44.937 45.100 -1.145 0.000 0.777 99 G HN 0.198 nan 8.290 nan 0.000 0.539 100 M N 0.770 120.135 119.600 -0.391 0.000 2.117 100 M HA -0.067 3.948 4.480 -0.775 0.000 0.262 100 M C 2.344 178.565 176.300 -0.132 0.000 1.065 100 M CA 1.135 56.245 55.300 -0.316 0.000 1.114 100 M CB -0.397 31.896 32.600 -0.511 0.000 1.361 100 M HN 0.113 nan 8.290 nan 0.000 0.408 101 N N 0.883 119.542 118.700 -0.069 0.000 2.166 101 N HA -0.073 4.202 4.740 -0.775 0.000 0.186 101 N C 1.737 177.271 175.510 0.041 0.000 1.019 101 N CA 1.578 54.649 53.050 0.036 0.000 0.856 101 N CB -0.504 38.038 38.487 0.091 0.000 0.993 101 N HN 0.346 nan 8.380 nan 0.000 0.426 102 A N 0.880 123.721 122.820 0.034 0.000 1.883 102 A HA -0.175 3.680 4.320 -0.775 0.000 0.217 102 A C 2.093 179.804 177.584 0.212 0.000 1.186 102 A CA 1.191 53.332 52.037 0.174 0.000 0.624 102 A CB -1.062 18.087 19.000 0.248 0.000 0.822 102 A HN 0.576 nan 8.150 nan 0.000 0.444 103 W N 0.313 121.582 121.300 -0.052 0.000 2.418 103 W HA -0.083 4.112 4.660 -0.775 0.000 0.292 103 W C 1.779 178.215 176.519 -0.138 0.000 1.213 103 W CA 1.316 58.527 57.345 -0.223 0.000 1.283 103 W CB -0.135 28.977 29.460 -0.580 0.000 1.119 103 W HN 0.320 nan 8.180 nan 0.000 0.542 104 I N 0.946 121.462 120.570 -0.090 0.000 2.264 104 I HA -0.338 3.367 4.170 -0.775 0.000 0.248 104 I C 2.001 178.004 176.117 -0.191 0.000 1.111 104 I CA 1.613 62.831 61.300 -0.137 0.000 1.382 104 I CB -0.620 37.380 38.000 0.001 0.000 1.060 104 I HN -0.163 nan 8.210 nan 0.000 0.418 105 D N 1.066 121.391 120.400 -0.125 0.000 2.117 105 D HA -0.159 4.016 4.640 -0.775 0.000 0.197 105 D C 2.173 178.356 176.300 -0.196 0.000 0.987 105 D CA 1.214 55.149 54.000 -0.108 0.000 0.829 105 D CB -0.165 40.619 40.800 -0.027 0.000 0.961 105 D HN 0.317 nan 8.370 nan 0.000 0.460 106 K N 0.411 120.625 120.400 -0.310 0.000 2.057 106 K HA -0.078 3.777 4.320 -0.775 0.000 0.207 106 K C 2.215 178.508 176.600 -0.512 0.000 1.049 106 K CA 0.588 56.614 56.287 -0.435 0.000 0.931 106 K CB -0.139 31.953 32.500 -0.680 0.000 0.714 106 K HN -0.008 nan 8.250 nan 0.000 0.440 107 V N 2.416 121.942 119.914 -0.648 0.000 2.287 107 V HA -0.254 3.401 4.120 -0.775 0.000 0.248 107 V C 1.605 177.529 176.094 -0.283 0.000 1.053 107 V CA 1.751 63.767 62.300 -0.473 0.000 1.027 107 V CB -0.453 31.123 31.823 -0.411 0.000 0.646 107 V HN 0.362 nan 8.190 nan 0.000 0.447 108 N N -0.536 118.020 118.700 -0.240 0.000 2.515 108 N HA -0.050 4.225 4.740 -0.775 0.000 0.185 108 N C 1.644 177.078 175.510 -0.128 0.000 1.109 108 N CA 1.031 53.981 53.050 -0.166 0.000 0.903 108 N CB 0.197 38.602 38.487 -0.135 0.000 0.969 108 N HN 0.459 nan 8.380 nan 0.000 0.450 109 T N 0.044 114.511 114.554 -0.144 0.000 3.044 109 T HA 0.121 4.006 4.350 -0.775 0.000 0.255 109 T C 0.587 175.228 174.700 -0.098 0.000 1.073 109 T CA 0.483 62.520 62.100 -0.105 0.000 1.125 109 T CB 0.311 69.118 68.868 -0.100 0.000 0.908 109 T HN 0.151 nan 8.240 nan 0.000 0.480 110 N N 1.248 119.871 118.700 -0.128 0.000 2.703 110 N HA 0.175 4.451 4.740 -0.775 0.000 0.283 110 N C -2.301 173.148 175.510 -0.101 0.000 1.851 110 N CA -0.977 52.013 53.050 -0.100 0.000 0.826 110 N CB 1.751 40.181 38.487 -0.095 0.000 1.239 110 N HN 0.228 nan 8.380 nan 0.000 0.495 111 P HA -0.132 nan 4.420 nan 0.000 0.220 111 P C 0.563 177.836 177.300 -0.044 0.000 1.148 111 P CA 1.289 64.341 63.100 -0.080 0.000 0.803 111 P CB 0.448 32.101 31.700 -0.078 0.000 0.782 112 E N 0.196 120.375 120.200 -0.035 0.000 2.333 112 E HA -0.109 3.776 4.350 -0.775 0.000 0.198 112 E C 1.705 178.299 176.600 -0.010 0.000 1.007 112 E CA 1.812 58.201 56.400 -0.018 0.000 0.845 112 E CB -1.413 28.278 29.700 -0.015 0.000 0.766 112 E HN 0.448 nan 8.360 nan 0.000 0.507 113 T N -3.271 111.274 114.554 -0.015 0.000 2.964 113 T HA 0.241 4.126 4.350 -0.775 0.000 0.250 113 T C 1.468 176.178 174.700 0.017 0.000 0.982 113 T CA -0.256 61.846 62.100 0.003 0.000 0.959 113 T CB -0.192 68.678 68.868 0.004 0.000 1.141 113 T HN 0.129 nan 8.240 nan 0.000 0.494 114 L N 0.232 121.448 121.223 -0.011 0.000 2.609 114 L HA 0.514 4.389 4.340 -0.775 0.000 0.230 114 L C 0.340 177.227 176.870 0.028 0.000 1.087 114 L CA -0.364 54.483 54.840 0.011 0.000 0.874 114 L CB 0.292 42.278 42.059 -0.122 0.000 1.114 114 L HN 0.200 nan 8.230 nan 0.000 0.488 115 L N 2.975 124.196 121.223 -0.004 0.000 2.433 115 L HA 0.278 4.153 4.340 -0.775 0.000 0.275 115 L C -2.109 174.828 176.870 0.112 0.000 1.128 115 L CA -1.345 53.509 54.840 0.023 0.000 0.875 115 L CB -0.027 42.020 42.059 -0.020 0.000 1.171 115 L HN -0.200 nan 8.230 nan 0.000 0.463 116 P HA -0.011 nan 4.420 nan 0.000 0.265 116 P C 0.255 177.600 177.300 0.075 0.000 1.193 116 P CA 0.033 63.236 63.100 0.171 0.000 0.765 116 P CB 0.515 32.370 31.700 0.258 0.000 0.823 117 K N 2.837 123.226 120.400 -0.017 0.000 2.113 117 K HA -0.300 3.555 4.320 -0.775 0.000 0.208 117 K C 1.445 177.958 176.600 -0.145 0.000 1.047 117 K CA 1.808 58.062 56.287 -0.055 0.000 0.928 117 K CB -0.043 32.423 32.500 -0.056 0.000 0.716 117 K HN 0.352 nan 8.250 nan 0.000 0.446 118 Q N -0.232 119.345 119.800 -0.371 0.000 2.152 118 Q HA -0.151 3.724 4.340 -0.775 0.000 0.206 118 Q C 1.802 177.459 176.000 -0.571 0.000 0.985 118 Q CA 1.952 57.329 55.803 -0.710 0.000 0.863 118 Q CB -0.281 27.325 28.738 -1.887 0.000 0.904 118 Q HN 0.301 nan 8.270 nan 0.000 0.422 119 F N 0.403 120.129 119.950 -0.373 0.000 2.134 119 F HA -0.187 3.876 4.527 -0.774 0.000 0.299 119 F C 2.088 177.811 175.800 -0.128 0.000 1.097 119 F CA 1.367 59.197 58.000 -0.284 0.000 1.264 119 F CB -0.683 38.150 39.000 -0.278 0.000 1.001 119 F HN 0.167 nan 8.300 nan 0.000 0.479 120 N N -0.250 118.504 118.700 0.090 0.000 2.043 120 N HA -0.181 4.094 4.740 -0.775 0.000 0.193 120 N C 1.706 177.249 175.510 0.054 0.000 1.037 120 N CA 2.344 55.430 53.050 0.060 0.000 0.851 120 N CB -0.528 37.974 38.487 0.025 0.000 1.027 120 N HN 0.118 nan 8.380 nan 0.000 0.422 121 T N -0.572 113.991 114.554 0.015 0.000 2.665 121 T HA -0.131 3.754 4.350 -0.775 0.000 0.268 121 T C 1.213 175.880 174.700 -0.056 0.000 1.035 121 T CA 1.411 63.482 62.100 -0.049 0.000 1.151 121 T CB -0.498 68.310 68.868 -0.100 0.000 0.862 121 T HN 0.226 nan 8.240 nan 0.000 0.438 122 F N 0.795 120.763 119.950 0.030 0.000 2.811 122 F HA 0.351 4.414 4.527 -0.773 0.000 0.301 122 F C 1.854 177.859 175.800 0.341 0.000 1.151 122 F CA 0.061 58.189 58.000 0.212 0.000 1.412 122 F CB -0.385 38.863 39.000 0.413 0.000 1.113 122 F HN 0.319 nan 8.300 nan 0.000 0.579 123 G N 0.817 109.844 108.800 0.378 0.000 2.182 123 G HA2 -0.282 3.213 3.960 -0.775 0.000 0.248 123 G HA3 -0.282 3.213 3.960 -0.775 0.000 0.248 123 G C -0.131 175.045 174.900 0.461 0.000 1.042 123 G CA 0.328 45.620 45.100 0.320 0.000 0.775 123 G HN 0.434 nan 8.290 nan 0.000 0.501 124 F N -1.831 118.275 119.950 0.261 0.000 2.789 124 F HA 0.885 4.946 4.527 -0.777 0.000 0.319 124 F C -0.234 175.726 175.800 0.267 0.000 1.168 124 F CA -0.932 57.206 58.000 0.231 0.000 0.934 124 F CB 0.860 39.994 39.000 0.223 0.000 1.375 124 F HN 0.594 nan 8.300 nan 0.000 0.480 125 T N -0.732 113.875 114.554 0.088 0.000 2.907 125 T HA 0.737 4.622 4.350 -0.775 0.000 0.292 125 T C -3.141 171.414 174.700 -0.243 0.000 1.043 125 T CA -2.104 59.840 62.100 -0.261 0.000 1.003 125 T CB 2.000 70.776 68.868 -0.153 0.000 1.084 125 T HN 0.693 nan 8.240 nan 0.000 0.483 126 P HA 0.350 nan 4.420 nan 0.000 0.275 126 P C -0.865 176.407 177.300 -0.047 0.000 1.227 126 P CA -0.503 62.434 63.100 -0.271 0.000 0.781 126 P CB 0.928 32.341 31.700 -0.478 0.000 0.906 127 K N 2.164 122.612 120.400 0.079 0.000 2.258 127 K HA 0.449 4.304 4.320 -0.775 0.000 0.236 127 K C 0.612 177.305 176.600 0.155 0.000 1.008 127 K CA -0.930 55.401 56.287 0.074 0.000 0.869 127 K CB 1.556 34.083 32.500 0.045 0.000 1.171 127 K HN 0.336 nan 8.250 nan 0.000 0.447 128 R N 0.210 120.797 120.500 0.144 0.000 2.827 128 R HA 0.070 3.945 4.340 -0.775 0.000 0.269 128 R C -0.663 175.805 176.300 0.280 0.000 1.048 128 R CA 0.212 56.456 56.100 0.241 0.000 1.173 128 R CB 0.289 30.683 30.300 0.156 0.000 1.070 128 R HN 0.404 nan 8.270 nan 0.000 0.498 129 W N 0.581 121.920 121.300 0.066 0.000 2.639 129 W HA 0.295 4.487 4.660 -0.780 0.000 0.347 129 W C -0.016 176.561 176.519 0.097 0.000 1.067 129 W CA -0.632 56.764 57.345 0.084 0.000 1.218 129 W CB 0.988 30.500 29.460 0.088 0.000 1.393 129 W HN 0.563 nan 8.180 nan 0.000 0.557 130 E N 1.088 121.470 120.200 0.304 0.000 2.339 130 E HA 0.521 4.406 4.350 -0.775 0.000 0.262 130 E C -2.284 174.473 176.600 0.262 0.000 0.934 130 E CA -1.968 54.581 56.400 0.248 0.000 0.802 130 E CB 2.411 32.224 29.700 0.189 0.000 1.275 130 E HN -0.049 nan 8.360 nan 0.000 0.427 131 P HA -0.166 nan 4.420 nan 0.000 0.216 131 P C 0.935 178.335 177.300 0.166 0.000 1.150 131 P CA 1.107 64.307 63.100 0.168 0.000 0.843 131 P CB -0.067 31.719 31.700 0.144 0.000 0.787 132 F N 1.025 121.013 119.950 0.063 0.000 2.126 132 F HA -0.228 3.837 4.527 -0.770 0.000 0.299 132 F C 1.648 177.474 175.800 0.044 0.000 1.096 132 F CA 1.750 59.779 58.000 0.048 0.000 1.255 132 F CB -0.701 38.319 39.000 0.034 0.000 0.997 132 F HN -0.130 nan 8.300 nan 0.000 0.479 133 D N 0.091 120.524 120.400 0.056 0.000 2.117 133 D HA -0.154 4.021 4.640 -0.775 0.000 0.197 133 D C 2.562 178.878 176.300 0.028 0.000 0.987 133 D CA 1.747 55.698 54.000 -0.083 0.000 0.829 133 D CB -0.672 40.071 40.800 -0.094 0.000 0.961 133 D HN 0.283 nan 8.370 nan 0.000 0.460 134 V N 1.703 121.705 119.914 0.147 0.000 2.343 134 V HA -0.223 3.433 4.120 -0.775 0.000 0.247 134 V C 2.612 178.636 176.094 -0.116 0.000 1.051 134 V CA 1.763 64.064 62.300 0.003 0.000 1.036 134 V CB -0.856 30.864 31.823 -0.171 0.000 0.654 134 V HN 0.169 nan 8.190 nan 0.000 0.451 135 A N -0.500 122.246 122.820 -0.125 0.000 1.908 135 A HA -0.223 3.632 4.320 -0.775 0.000 0.218 135 A C 2.189 179.705 177.584 -0.113 0.000 1.181 135 A CA 2.034 54.004 52.037 -0.111 0.000 0.627 135 A CB -0.481 18.466 19.000 -0.089 0.000 0.818 135 A HN 0.403 nan 8.150 nan 0.000 0.445 136 M N -0.343 119.077 119.600 -0.299 0.000 2.374 136 M HA -0.008 4.007 4.480 -0.775 0.000 0.264 136 M C 1.871 178.052 176.300 -0.198 0.000 1.067 136 M CA 0.697 55.786 55.300 -0.351 0.000 1.103 136 M CB -1.024 31.193 32.600 -0.638 0.000 1.402 136 M HN 0.312 nan 8.290 nan 0.000 0.444 137 I N -0.629 119.887 120.570 -0.090 0.000 2.163 137 I HA -0.304 3.401 4.170 -0.775 0.000 0.243 137 I C 2.393 178.507 176.117 -0.004 0.000 1.085 137 I CA 1.538 62.830 61.300 -0.014 0.000 1.347 137 I CB -1.302 36.738 38.000 0.066 0.000 1.044 137 I HN 0.183 nan 8.210 nan 0.000 0.408 138 F N 1.407 121.289 119.950 -0.112 0.000 2.128 138 F HA -0.143 3.928 4.527 -0.760 0.000 0.295 138 F C 2.471 178.227 175.800 -0.072 0.000 1.100 138 F CA 1.396 59.347 58.000 -0.081 0.000 1.260 138 F CB -0.429 38.514 39.000 -0.095 0.000 1.009 138 F HN -0.210 nan 8.300 nan 0.000 0.476 139 V N 0.457 120.336 119.914 -0.059 0.000 2.332 139 V HA -0.249 3.406 4.120 -0.775 0.000 0.248 139 V C 2.654 178.601 176.094 -0.245 0.000 1.055 139 V CA 2.072 64.281 62.300 -0.151 0.000 1.038 139 V CB -1.606 30.185 31.823 -0.053 0.000 0.651 139 V HN 0.562 nan 8.190 nan 0.000 0.450 140 G N -0.652 108.001 108.800 -0.245 0.000 2.511 140 G HA2 -0.136 3.359 3.960 -0.775 0.000 0.217 140 G HA3 -0.136 3.359 3.960 -0.775 0.000 0.217 140 G C 1.545 176.329 174.900 -0.194 0.000 1.133 140 G CA 1.281 46.233 45.100 -0.247 0.000 0.792 140 G HN 0.595 nan 8.290 nan 0.000 0.539 141 T N -3.736 110.708 114.554 -0.183 0.000 3.010 141 T HA 0.308 4.193 4.350 -0.775 0.000 0.257 141 T C 1.760 176.407 174.700 -0.089 0.000 1.020 141 T CA 0.565 62.593 62.100 -0.120 0.000 0.938 141 T CB 0.336 69.175 68.868 -0.049 0.000 1.049 141 T HN 0.083 nan 8.240 nan 0.000 0.522 142 M N 1.189 120.637 119.600 -0.253 0.000 2.971 142 M HA 0.674 4.689 4.480 -0.775 0.000 0.238 142 M C 2.144 178.320 176.300 -0.206 0.000 1.582 142 M CA 0.960 56.120 55.300 -0.232 0.000 1.223 142 M CB -0.383 31.810 32.600 -0.679 0.000 1.238 142 M HN 0.139 nan 8.290 nan 0.000 0.568 143 A N 0.636 123.248 122.820 -0.347 0.000 1.832 143 A HA -0.007 3.849 4.320 -0.775 0.000 0.214 143 A C 1.779 179.300 177.584 -0.105 0.000 1.204 143 A CA 1.674 53.605 52.037 -0.176 0.000 0.606 143 A CB -0.989 17.924 19.000 -0.145 0.000 0.849 143 A HN 0.613 nan 8.150 nan 0.000 0.445 144 N N -0.669 117.952 118.700 -0.132 0.000 2.573 144 N HA -0.040 4.235 4.740 -0.775 0.000 0.187 144 N C 1.190 176.622 175.510 -0.130 0.000 1.107 144 N CA 0.607 53.591 53.050 -0.109 0.000 0.918 144 N CB 0.010 38.419 38.487 -0.132 0.000 0.966 144 N HN 0.310 nan 8.380 nan 0.000 0.448 145 R N -1.544 118.852 120.500 -0.172 0.000 2.507 145 R HA 0.223 4.098 4.340 -0.775 0.000 0.230 145 R C 0.505 176.580 176.300 -0.375 0.000 0.897 145 R CA 0.024 55.956 56.100 -0.280 0.000 1.006 145 R CB -0.035 30.043 30.300 -0.370 0.000 1.341 145 R HN 0.081 nan 8.270 nan 0.000 0.604 146 F N -0.389 119.510 119.950 -0.086 0.000 2.682 146 F HA 0.306 4.820 4.527 -0.021 0.000 0.308 146 F C 1.352 177.115 175.800 -0.062 0.000 1.093 146 F CA 0.150 58.108 58.000 -0.071 0.000 1.244 146 F CB 0.779 39.731 39.000 -0.080 0.000 1.052 146 F HN -0.215 nan 8.300 nan 0.000 0.573 147 S N -1.097 114.651 115.700 0.081 0.000 3.031 147 S HA 0.117 4.122 4.470 -0.775 0.000 0.253 147 S C -0.191 174.418 174.600 0.014 0.000 0.996 147 S CA -0.147 58.081 58.200 0.046 0.000 1.098 147 S CB -0.194 63.026 63.200 0.033 0.000 1.042 147 S HN 0.149 nan 8.310 nan 0.000 0.593 148 D N 1.285 121.682 120.400 -0.004 0.000 2.957 148 D HA 0.358 4.533 4.640 -0.775 0.000 0.352 148 D C -0.860 175.429 176.300 -0.018 0.000 1.352 148 D CA 0.005 53.997 54.000 -0.013 0.000 0.831 148 D CB 0.517 41.300 40.800 -0.028 0.000 1.147 148 D HN 0.099 nan 8.370 nan 0.000 0.467 149 S N -0.055 115.639 115.700 -0.011 0.000 2.437 149 S HA 0.676 4.681 4.470 -0.775 0.000 0.305 149 S C -0.319 174.272 174.600 -0.014 0.000 1.109 149 S CA -0.584 57.606 58.200 -0.016 0.000 1.099 149 S CB 1.860 65.053 63.200 -0.011 0.000 1.004 149 S HN 0.226 nan 8.310 nan 0.000 0.475 150 T N 0.694 115.238 114.554 -0.015 0.000 2.942 150 T HA 0.514 4.399 4.350 -0.775 0.000 0.327 150 T C -0.579 174.114 174.700 -0.011 0.000 1.360 150 T CA -0.536 61.557 62.100 -0.012 0.000 1.055 150 T CB 1.174 70.039 68.868 -0.006 0.000 1.261 150 T HN 0.529 nan 8.240 nan 0.000 0.485 151 S N 2.041 117.737 115.700 -0.006 0.000 2.977 151 S HA 0.297 4.302 4.470 -0.775 0.000 0.250 151 S C 0.841 175.450 174.600 0.014 0.000 1.005 151 S CA -0.467 57.733 58.200 -0.000 0.000 1.081 151 S CB 0.071 63.268 63.200 -0.006 0.000 1.018 151 S HN 0.757 nan 8.310 nan 0.000 0.539 152 E N 1.544 121.753 120.200 0.015 0.000 2.118 152 E HA -0.110 3.775 4.350 -0.775 0.000 0.195 152 E C 1.360 177.969 176.600 0.015 0.000 0.992 152 E CA 1.696 58.111 56.400 0.024 0.000 0.804 152 E CB -0.360 29.350 29.700 0.017 0.000 0.741 152 E HN 0.651 nan 8.360 nan 0.000 0.458 153 I N 1.424 121.997 120.570 0.006 0.000 2.179 153 I HA -0.269 3.436 4.170 -0.775 0.000 0.242 153 I C 1.972 178.090 176.117 0.002 0.000 1.088 153 I CA 1.045 62.344 61.300 -0.001 0.000 1.357 153 I CB -0.252 37.746 38.000 -0.003 0.000 1.051 153 I HN 0.036 nan 8.210 nan 0.000 0.409 154 D N 0.816 121.222 120.400 0.010 0.000 2.117 154 D HA -0.151 4.024 4.640 -0.775 0.000 0.197 154 D C 1.853 178.177 176.300 0.040 0.000 0.987 154 D CA 1.253 55.264 54.000 0.017 0.000 0.829 154 D CB -0.522 40.288 40.800 0.015 0.000 0.961 154 D HN 0.453 nan 8.370 nan 0.000 0.460 155 N N 0.425 119.165 118.700 0.066 0.000 2.061 155 N HA -0.190 4.085 4.740 -0.775 0.000 0.193 155 N C 1.883 177.413 175.510 0.034 0.000 1.030 155 N CA 0.601 53.742 53.050 0.152 0.000 0.856 155 N CB -0.150 38.457 38.487 0.200 0.000 1.023 155 N HN 0.043 nan 8.380 nan 0.000 0.424 156 L N 1.273 122.472 121.223 -0.040 0.000 2.083 156 L HA -0.048 3.827 4.340 -0.775 0.000 0.209 156 L C 2.188 178.999 176.870 -0.097 0.000 1.083 156 L CA 1.328 56.095 54.840 -0.122 0.000 0.752 156 L CB -0.689 41.323 42.059 -0.078 0.000 0.899 156 L HN 0.091 nan 8.230 nan 0.000 0.433 157 A N -0.510 122.286 122.820 -0.040 0.000 1.877 157 A HA -0.201 3.654 4.320 -0.775 0.000 0.216 157 A C 2.236 179.812 177.584 -0.012 0.000 1.186 157 A CA 1.893 53.916 52.037 -0.024 0.000 0.620 157 A CB -1.054 17.942 19.000 -0.006 0.000 0.822 157 A HN 0.490 nan 8.150 nan 0.000 0.443 158 L N -0.561 120.676 121.223 0.024 0.000 1.989 158 L HA -0.160 3.715 4.340 -0.775 0.000 0.211 158 L C 2.276 179.172 176.870 0.045 0.000 1.071 158 L CA 2.344 57.231 54.840 0.078 0.000 0.749 158 L CB -0.752 41.420 42.059 0.188 0.000 0.890 158 L HN 0.361 nan 8.230 nan 0.000 0.431 159 L N -0.764 120.390 121.223 -0.116 0.000 2.012 159 L HA -0.214 3.661 4.340 -0.775 0.000 0.210 159 L C 2.344 179.136 176.870 -0.130 0.000 1.073 159 L CA 2.617 57.276 54.840 -0.301 0.000 0.748 159 L CB -1.299 40.292 42.059 -0.780 0.000 0.891 159 L HN 0.404 nan 8.230 nan 0.000 0.431 160 T N -0.017 114.471 114.554 -0.109 0.000 2.720 160 T HA -0.179 3.706 4.350 -0.775 0.000 0.268 160 T C 1.899 176.584 174.700 -0.025 0.000 1.037 160 T CA 1.488 63.551 62.100 -0.061 0.000 1.144 160 T CB -0.601 68.234 68.868 -0.054 0.000 0.864 160 T HN 0.559 nan 8.240 nan 0.000 0.444 161 A N 1.123 123.937 122.820 -0.010 0.000 1.898 161 A HA 0.045 3.900 4.320 -0.775 0.000 0.216 161 A C 2.320 179.914 177.584 0.018 0.000 1.181 161 A CA 1.103 53.140 52.037 -0.000 0.000 0.620 161 A CB -0.821 18.184 19.000 0.009 0.000 0.819 161 A HN 0.467 nan 8.150 nan 0.000 0.442 162 L N -0.689 120.578 121.223 0.074 0.000 2.046 162 L HA -0.214 3.661 4.340 -0.775 0.000 0.208 162 L C 2.538 179.506 176.870 0.164 0.000 1.077 162 L CA 1.768 56.715 54.840 0.179 0.000 0.747 162 L CB -0.435 41.772 42.059 0.247 0.000 0.896 162 L HN 0.353 nan 8.230 nan 0.000 0.432 163 K N -0.598 119.853 120.400 0.084 0.000 2.211 163 K HA -0.187 3.668 4.320 -0.775 0.000 0.203 163 K C 1.753 178.374 176.600 0.035 0.000 1.050 163 K CA 1.107 57.433 56.287 0.065 0.000 0.945 163 K CB -0.123 32.388 32.500 0.019 0.000 0.732 163 K HN 0.321 nan 8.250 nan 0.000 0.451 164 D N 1.201 121.603 120.400 0.003 0.000 2.162 164 D HA -0.132 4.043 4.640 -0.775 0.000 0.203 164 D C 1.801 178.065 176.300 -0.060 0.000 0.967 164 D CA 0.999 54.985 54.000 -0.023 0.000 0.840 164 D CB 0.340 41.121 40.800 -0.031 0.000 0.972 164 D HN 0.078 nan 8.370 nan 0.000 0.482 165 K N -0.866 119.464 120.400 -0.117 0.000 2.031 165 K HA -0.142 3.713 4.320 -0.775 0.000 0.205 165 K C 1.588 177.998 176.600 -0.316 0.000 1.049 165 K CA 0.998 57.109 56.287 -0.294 0.000 0.939 165 K CB -0.002 32.187 32.500 -0.519 0.000 0.717 165 K HN 0.123 nan 8.250 nan 0.000 0.438 166 Y N -0.331 119.979 120.300 0.017 0.000 2.458 166 Y HA 0.291 4.376 4.550 -0.776 0.000 0.254 166 Y C 0.767 176.677 175.900 0.017 0.000 1.120 166 Y CA 0.360 58.471 58.100 0.020 0.000 1.282 166 Y CB 1.122 39.599 38.460 0.029 0.000 1.109 166 Y HN 0.332 nan 8.280 nan 0.000 0.526 167 G N -0.542 108.337 108.800 0.131 0.000 2.663 167 G HA2 -0.172 3.323 3.960 -0.775 0.000 0.686 167 G HA3 -0.172 3.323 3.960 -0.775 0.000 0.686 167 G C 0.395 175.346 174.900 0.084 0.000 1.288 167 G CA -0.537 44.614 45.100 0.086 0.000 0.836 167 G HN -0.082 nan 8.290 nan 0.000 0.584 168 V N 1.074 121.020 119.914 0.052 0.000 2.237 168 V HA -0.189 3.466 4.120 -0.775 0.000 0.245 168 V C 3.270 179.392 176.094 0.047 0.000 1.046 168 V CA 3.737 66.061 62.300 0.040 0.000 1.007 168 V CB -0.968 30.870 31.823 0.024 0.000 0.638 168 V HN 1.629 nan 8.190 nan 0.000 0.445 169 S N -0.230 115.497 115.700 0.046 0.000 2.355 169 S HA -0.319 3.686 4.470 -0.775 0.000 0.222 169 S C 2.041 176.670 174.600 0.048 0.000 1.031 169 S CA 1.858 60.084 58.200 0.042 0.000 0.993 169 S CB -0.556 62.664 63.200 0.034 0.000 0.859 169 S HN 0.664 nan 8.310 nan 0.000 0.453 170 Q N 1.454 121.287 119.800 0.055 0.000 2.123 170 Q HA 0.030 3.905 4.340 -0.775 0.000 0.199 170 Q C 2.213 178.237 176.000 0.040 0.000 0.966 170 Q CA 1.365 57.187 55.803 0.032 0.000 0.845 170 Q CB -0.888 27.876 28.738 0.043 0.000 0.907 170 Q HN 0.688 nan 8.270 nan 0.000 0.439 171 G N 1.015 109.890 108.800 0.125 0.000 2.418 171 G HA2 -0.302 3.193 3.960 -0.775 0.000 0.217 171 G HA3 -0.302 3.193 3.960 -0.775 0.000 0.217 171 G C 1.314 176.295 174.900 0.134 0.000 1.158 171 G CA 1.005 46.209 45.100 0.173 0.000 0.771 171 G HN 0.378 nan 8.290 nan 0.000 0.545 172 M N 1.530 121.188 119.600 0.097 0.000 2.159 172 M HA 0.209 4.224 4.480 -0.775 0.000 0.263 172 M C 2.596 178.990 176.300 0.157 0.000 1.063 172 M CA 1.550 56.919 55.300 0.115 0.000 1.110 172 M CB -0.381 32.262 32.600 0.071 0.000 1.374 172 M HN 0.214 nan 8.290 nan 0.000 0.411 173 A N -1.164 121.711 122.820 0.092 0.000 1.930 173 A HA -0.044 3.811 4.320 -0.775 0.000 0.217 173 A C 2.121 179.736 177.584 0.053 0.000 1.175 173 A CA 1.719 53.795 52.037 0.065 0.000 0.627 173 A CB -1.066 17.946 19.000 0.020 0.000 0.815 173 A HN 0.366 nan 8.150 nan 0.000 0.443 174 V N -1.266 118.660 119.914 0.021 0.000 2.427 174 V HA -0.195 3.460 4.120 -0.775 0.000 0.248 174 V C 2.225 178.372 176.094 0.089 0.000 1.051 174 V CA 1.836 64.129 62.300 -0.011 0.000 1.048 174 V CB -0.951 30.794 31.823 -0.131 0.000 0.666 174 V HN 0.611 nan 8.190 nan 0.000 0.456 175 F N 2.127 122.084 119.950 0.012 0.000 2.126 175 F HA -0.177 3.886 4.527 -0.774 0.000 0.299 175 F C 2.204 178.019 175.800 0.025 0.000 1.096 175 F CA 1.738 59.748 58.000 0.016 0.000 1.255 175 F CB -0.336 38.677 39.000 0.022 0.000 0.997 175 F HN 0.215 nan 8.300 nan 0.000 0.479 176 N N 0.161 118.916 118.700 0.091 0.000 2.512 176 N HA -0.152 4.123 4.740 -0.775 0.000 0.183 176 N C 1.723 177.285 175.510 0.086 0.000 1.073 176 N CA 0.765 53.844 53.050 0.050 0.000 0.911 176 N CB -0.362 38.203 38.487 0.129 0.000 0.964 176 N HN 0.569 nan 8.380 nan 0.000 0.447 177 Q N 0.109 119.943 119.800 0.057 0.000 2.250 177 Q HA 0.142 4.017 4.340 -0.775 0.000 0.200 177 Q C 1.636 177.692 176.000 0.093 0.000 0.941 177 Q CA 0.350 56.227 55.803 0.123 0.000 0.872 177 Q CB 0.351 29.121 28.738 0.054 0.000 0.965 177 Q HN 0.283 nan 8.270 nan 0.000 0.480 178 L N -0.196 120.965 121.223 -0.104 0.000 2.298 178 L HA 0.132 4.007 4.340 -0.775 0.000 0.209 178 L C 0.905 177.463 176.870 -0.521 0.000 1.084 178 L CA 0.505 55.202 54.840 -0.238 0.000 0.816 178 L CB 0.432 42.391 42.059 -0.167 0.000 0.967 178 L HN -0.105 nan 8.230 nan 0.000 0.460 179 K N 0.700 120.719 120.400 -0.635 0.000 3.146 179 K HA 0.134 3.989 4.320 -0.775 0.000 0.168 179 K C -0.970 175.276 176.600 -0.590 0.000 1.075 179 K CA -0.660 55.155 56.287 -0.787 0.000 0.843 179 K CB -0.147 31.809 32.500 -0.908 0.000 1.002 179 K HN 0.089 nan 8.250 nan 0.000 0.597 180 W N 1.902 123.062 121.300 -0.233 0.000 2.209 180 W HA 0.141 4.336 4.660 -0.776 0.000 0.344 180 W C 0.753 177.202 176.519 -0.117 0.000 1.285 180 W CA -0.890 56.368 57.345 -0.145 0.000 1.267 180 W CB 0.060 29.465 29.460 -0.091 0.000 1.167 180 W HN 0.227 nan 8.180 nan 0.000 0.574 181 L N 3.231 124.582 121.223 0.213 0.000 2.044 181 L HA 0.079 3.954 4.340 -0.775 0.000 0.205 181 L C 0.728 177.717 176.870 0.198 0.000 1.075 181 L CA 1.626 56.542 54.840 0.127 0.000 0.747 181 L CB -0.619 41.508 42.059 0.113 0.000 0.903 181 L HN 0.482 nan 8.230 nan 0.000 0.435 182 V N -3.107 116.952 119.914 0.240 0.000 3.049 182 V HA 0.569 4.224 4.120 -0.775 0.000 0.309 182 V C -0.931 175.128 176.094 -0.058 0.000 1.148 182 V CA -1.020 61.376 62.300 0.160 0.000 0.990 182 V CB 1.672 33.551 31.823 0.093 0.000 1.039 182 V HN 0.221 nan 8.190 nan 0.000 0.430 183 N N 3.317 121.883 118.700 -0.223 0.000 2.540 183 N HA 0.494 4.769 4.740 -0.775 0.000 0.275 183 N C -1.740 173.621 175.510 -0.249 0.000 1.053 183 N CA -1.743 50.992 53.050 -0.525 0.000 0.876 183 N CB 2.597 40.479 38.487 -1.009 0.000 1.284 183 N HN 0.635 nan 8.380 nan 0.000 0.518 184 P HA -0.083 nan 4.420 nan 0.000 0.228 184 P C 0.756 177.995 177.300 -0.102 0.000 1.151 184 P CA 0.817 63.854 63.100 -0.104 0.000 0.770 184 P CB 0.295 31.946 31.700 -0.082 0.000 0.786 185 S N -1.361 114.250 115.700 -0.148 0.000 2.575 185 S HA 0.318 4.323 4.470 -0.775 0.000 0.215 185 S C 1.129 175.677 174.600 -0.087 0.000 0.966 185 S CA -0.226 57.907 58.200 -0.113 0.000 0.911 185 S CB -0.654 62.467 63.200 -0.133 0.000 0.780 185 S HN 0.203 nan 8.310 nan 0.000 0.514 186 A N 3.162 125.930 122.820 -0.086 0.000 2.524 186 A HA 0.475 4.330 4.320 -0.775 0.000 0.250 186 A C -2.218 175.357 177.584 -0.016 0.000 1.078 186 A CA -0.940 51.077 52.037 -0.033 0.000 0.761 186 A CB -0.639 18.360 19.000 -0.001 0.000 1.012 186 A HN 0.349 nan 8.150 nan 0.000 0.500 187 P HA 0.244 nan 4.420 nan 0.000 0.268 187 P C -0.002 177.298 177.300 0.000 0.000 1.204 187 P CA 0.337 63.435 63.100 -0.004 0.000 0.768 187 P CB 0.794 32.494 31.700 -0.000 0.000 0.842 188 T N -1.484 113.070 114.554 -0.001 0.000 2.885 188 T HA 0.311 4.196 4.350 -0.775 0.000 0.285 188 T C 1.014 175.714 174.700 0.001 0.000 1.019 188 T CA -0.560 61.540 62.100 0.001 0.000 1.010 188 T CB 1.179 70.049 68.868 0.004 0.000 1.022 188 T HN 0.116 nan 8.240 nan 0.000 0.466 189 T N 1.562 116.116 114.554 -0.001 0.000 2.904 189 T HA 0.150 4.036 4.350 -0.775 0.000 0.267 189 T C 0.762 175.464 174.700 0.003 0.000 1.059 189 T CA 0.835 62.935 62.100 -0.000 0.000 1.137 189 T CB -0.358 68.508 68.868 -0.003 0.000 0.879 189 T HN 0.565 nan 8.240 nan 0.000 0.467 190 I N 1.689 122.263 120.570 0.007 0.000 2.321 190 I HA 0.439 4.144 4.170 -0.775 0.000 0.291 190 I C 0.420 176.544 176.117 0.013 0.000 0.998 190 I CA -1.083 60.225 61.300 0.012 0.000 1.227 190 I CB 1.202 39.213 38.000 0.019 0.000 1.368 190 I HN 0.065 nan 8.210 nan 0.000 0.466 191 A N 5.243 128.070 122.820 0.011 0.000 2.425 191 A HA 0.113 3.969 4.320 -0.775 0.000 0.242 191 A C 1.198 178.790 177.584 0.013 0.000 1.077 191 A CA -0.157 51.885 52.037 0.009 0.000 0.781 191 A CB 0.730 19.734 19.000 0.006 0.000 1.020 191 A HN 0.697 nan 8.150 nan 0.000 0.494 192 V N 1.310 121.231 119.914 0.011 0.000 2.594 192 V HA -0.249 3.406 4.120 -0.775 0.000 0.253 192 V C 2.210 178.312 176.094 0.014 0.000 1.069 192 V CA 2.798 65.107 62.300 0.014 0.000 1.082 192 V CB -0.836 30.992 31.823 0.009 0.000 0.680 192 V HN 0.996 nan 8.190 nan 0.000 0.469 193 Q N -0.281 119.525 119.800 0.010 0.000 2.226 193 Q HA -0.155 3.720 4.340 -0.775 0.000 0.204 193 Q C 2.180 178.187 176.000 0.012 0.000 0.975 193 Q CA 1.784 57.592 55.803 0.009 0.000 0.866 193 Q CB -0.164 28.578 28.738 0.006 0.000 0.915 193 Q HN 0.631 nan 8.270 nan 0.000 0.440 194 E N 0.176 120.385 120.200 0.015 0.000 2.028 194 E HA -0.002 3.883 4.350 -0.775 0.000 0.190 194 E C 0.651 177.264 176.600 0.022 0.000 0.984 194 E CA 1.265 57.675 56.400 0.017 0.000 0.800 194 E CB 0.182 29.893 29.700 0.019 0.000 0.758 194 E HN 0.354 nan 8.360 nan 0.000 0.448 195 S N -0.084 115.633 115.700 0.029 0.000 2.688 195 S HA 0.351 4.356 4.470 -0.775 0.000 0.266 195 S C -1.155 173.476 174.600 0.051 0.000 1.061 195 S CA -1.093 57.129 58.200 0.037 0.000 0.844 195 S CB 1.268 64.494 63.200 0.044 0.000 1.103 195 S HN 0.233 nan 8.310 nan 0.000 0.471 196 N N -0.287 118.452 118.700 0.064 0.000 2.525 196 N HA 0.363 4.638 4.740 -0.775 0.000 0.270 196 N C -1.873 173.726 175.510 0.148 0.000 1.321 196 N CA -0.603 52.505 53.050 0.096 0.000 0.797 196 N CB 1.124 39.654 38.487 0.071 0.000 1.529 196 N HN 0.691 nan 8.380 nan 0.000 0.491 197 Y N 1.517 121.839 120.300 0.037 0.000 2.496 197 Y HA 0.300 4.389 4.550 -0.769 0.000 0.334 197 Y C -1.505 174.423 175.900 0.047 0.000 1.080 197 Y CA -1.297 56.834 58.100 0.051 0.000 1.355 197 Y CB 0.842 39.347 38.460 0.076 0.000 1.193 197 Y HN 0.510 nan 8.280 nan 0.000 0.523 198 P HA -0.119 nan 4.420 nan 0.000 0.217 198 P C -0.451 176.644 177.300 -0.342 0.000 1.151 198 P CA 0.718 63.650 63.100 -0.280 0.000 0.828 198 P CB 0.216 31.763 31.700 -0.256 0.000 0.788 199 L N 0.555 121.370 121.223 -0.680 0.000 2.367 199 L HA 0.214 4.089 4.340 -0.775 0.000 0.275 199 L C 0.013 176.823 176.870 -0.100 0.000 1.129 199 L CA 0.361 54.935 54.840 -0.443 0.000 0.839 199 L CB -0.160 41.592 42.059 -0.512 0.000 1.133 199 L HN -0.216 nan 8.230 nan 0.000 0.453 200 K N 5.105 125.417 120.400 -0.147 0.000 2.316 200 K HA 0.491 4.346 4.320 -0.775 0.000 0.251 200 K C -1.144 175.403 176.600 -0.088 0.000 0.934 200 K CA -0.339 55.974 56.287 0.044 0.000 0.802 200 K CB 1.740 34.256 32.500 0.028 0.000 1.171 200 K HN 0.330 nan 8.250 nan 0.000 0.426 201 F N 0.247 120.244 119.950 0.077 0.000 2.541 201 F HA 0.338 4.402 4.527 -0.771 0.000 0.331 201 F C 1.071 176.910 175.800 0.065 0.000 1.057 201 F CA -0.992 57.051 58.000 0.072 0.000 0.975 201 F CB 0.882 39.936 39.000 0.090 0.000 1.246 201 F HN 0.354 nan 8.300 nan 0.000 0.484 202 N N 1.515 120.365 118.700 0.250 0.000 2.488 202 N HA 0.076 4.351 4.740 -0.775 0.000 0.274 202 N C -0.598 175.018 175.510 0.177 0.000 1.111 202 N CA -0.108 53.039 53.050 0.163 0.000 0.974 202 N CB 1.066 39.620 38.487 0.113 0.000 1.089 202 N HN 0.796 nan 8.380 nan 0.000 0.465 203 Q N 1.954 121.844 119.800 0.149 0.000 2.263 203 Q HA 0.246 4.121 4.340 -0.775 0.000 0.337 203 Q C -0.539 175.547 176.000 0.144 0.000 0.906 203 Q CA -0.347 55.552 55.803 0.160 0.000 1.124 203 Q CB 0.553 29.385 28.738 0.156 0.000 1.255 203 Q HN 0.446 nan 8.270 nan 0.000 0.435 204 Q N 0.741 120.607 119.800 0.111 0.000 2.113 204 Q HA 0.081 3.956 4.340 -0.775 0.000 0.225 204 Q C -0.452 175.575 176.000 0.046 0.000 0.786 204 Q CA -0.035 55.815 55.803 0.077 0.000 0.989 204 Q CB 0.615 29.390 28.738 0.061 0.000 1.174 204 Q HN 0.637 nan 8.270 nan 0.000 0.470 205 N N 0.517 119.249 118.700 0.054 0.000 2.746 205 N HA -0.164 4.111 4.740 -0.775 0.000 0.250 205 N C -0.305 175.217 175.510 0.020 0.000 1.055 205 N CA 0.811 53.875 53.050 0.024 0.000 0.699 205 N CB -1.243 37.226 38.487 -0.030 0.000 0.919 205 N HN -0.013 nan 8.380 nan 0.000 0.548 206 S N -0.245 115.476 115.700 0.036 0.000 2.547 206 S HA -0.157 3.848 4.470 -0.775 0.000 0.235 206 S C 1.566 176.178 174.600 0.020 0.000 0.980 206 S CA 0.893 59.109 58.200 0.027 0.000 0.941 206 S CB -0.118 63.102 63.200 0.033 0.000 0.763 206 S HN 0.736 nan 8.310 nan 0.000 0.532 207 Q N 1.656 121.468 119.800 0.021 0.000 2.431 207 Q HA 0.013 3.888 4.340 -0.775 0.000 0.210 207 Q C 0.473 176.476 176.000 0.005 0.000 0.958 207 Q CA 0.300 56.112 55.803 0.016 0.000 0.957 207 Q CB -0.734 28.017 28.738 0.021 0.000 1.007 207 Q HN 0.548 nan 8.270 nan 0.000 0.511 208 T N 0.000 114.554 114.554 0.001 0.000 3.816 208 T HA 0.000 3.885 4.350 -0.775 0.000 0.228 208 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 208 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658