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 1tc5_1_D DATA FIRST_RESID 9 DATA SEQUENCE MTIRVMLQAM DQGHLLVNNV DKYVRAGRGV MVYIAFLSDR DSAPITDEAL DATA SEQUENCE RHAVGVLLHT KIFTHFSPEK MINQPQSLEE CPEMDILIVP QASLGGKVKG DATA SEQUENCE RSVQFHQLVA KDVGAALYDR FCHFVRVARG VDESRVDANG APRSEGDAPK DATA SEQUENCE AEGWIKYNSR VISGTFGNRQ GLRFESEGPF THMFDI 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.370 176.300 0.117 0.000 1.140 9 M CA 0.000 55.358 55.300 0.097 0.000 0.988 9 M CB 0.000 32.660 32.600 0.100 0.000 1.302 10 T N 4.271 118.898 114.554 0.121 0.000 2.794 10 T HA 0.659 5.009 4.350 0.000 0.000 0.280 10 T C -0.158 174.611 174.700 0.114 0.000 0.987 10 T CA -0.413 61.753 62.100 0.109 0.000 0.993 10 T CB 1.163 70.080 68.868 0.080 0.000 0.939 10 T HN 0.449 nan 8.240 nan 0.000 0.449 11 I N 3.297 123.926 120.570 0.097 0.000 2.291 11 I HA 0.362 4.532 4.170 0.000 0.000 0.290 11 I C 0.613 176.698 176.117 -0.055 0.000 1.050 11 I CA -0.515 60.772 61.300 -0.023 0.000 1.245 11 I CB 0.614 38.641 38.000 0.044 0.000 1.405 11 I HN 0.297 nan 8.210 nan 0.000 0.478 12 R N 6.918 127.348 120.500 -0.116 0.000 2.221 12 R HA 0.608 4.948 4.340 0.000 0.000 0.327 12 R C -0.991 175.244 176.300 -0.108 0.000 1.033 12 R CA -0.486 55.576 56.100 -0.062 0.000 0.887 12 R CB 1.072 31.351 30.300 -0.036 0.000 1.057 12 R HN 0.545 nan 8.270 nan 0.000 0.455 13 V N 2.618 122.507 119.914 -0.042 0.000 2.656 13 V HA 0.585 4.705 4.120 0.000 0.000 0.307 13 V C -0.482 175.573 176.094 -0.065 0.000 1.051 13 V CA -1.163 61.107 62.300 -0.051 0.000 0.893 13 V CB 2.060 33.871 31.823 -0.020 0.000 0.999 13 V HN 0.623 nan 8.190 nan 0.000 0.426 14 M N 5.450 125.019 119.600 -0.051 0.000 2.238 14 M HA 0.638 5.118 4.480 0.000 0.000 0.350 14 M C -0.871 175.332 176.300 -0.163 0.000 1.138 14 M CA -0.522 54.706 55.300 -0.120 0.000 1.040 14 M CB 1.103 33.650 32.600 -0.089 0.000 1.639 14 M HN 0.639 nan 8.290 nan 0.000 0.451 15 L N 3.181 124.316 121.223 -0.146 0.000 2.356 15 L HA 0.537 4.877 4.340 0.000 0.000 0.277 15 L C -0.328 176.602 176.870 0.100 0.000 0.996 15 L CA -0.507 54.331 54.840 -0.004 0.000 0.822 15 L CB 1.914 44.023 42.059 0.082 0.000 1.256 15 L HN 0.662 nan 8.230 nan 0.000 0.413 16 Q N 1.885 121.649 119.800 -0.060 0.000 2.375 16 Q HA 0.602 4.942 4.340 0.000 0.000 0.271 16 Q C -0.552 175.272 176.000 -0.293 0.000 1.074 16 Q CA -0.879 54.885 55.803 -0.065 0.000 0.808 16 Q CB 3.023 31.661 28.738 -0.167 0.000 1.327 16 Q HN 0.758 nan 8.270 nan 0.000 0.441 17 A N 3.042 125.606 122.820 -0.428 0.000 2.476 17 A HA 0.223 4.543 4.320 0.000 0.000 0.275 17 A C -0.285 177.129 177.584 -0.282 0.000 1.133 17 A CA 0.242 51.834 52.037 -0.741 0.000 0.797 17 A CB -0.272 18.170 19.000 -0.930 0.000 1.081 17 A HN 0.783 nan 8.150 nan 0.000 0.510 18 M N 2.619 122.189 119.600 -0.050 0.000 2.300 18 M HA 0.294 4.774 4.480 0.000 0.000 0.348 18 M C 0.213 176.539 176.300 0.044 0.000 1.151 18 M CA -0.280 55.059 55.300 0.064 0.000 1.046 18 M CB 1.353 34.110 32.600 0.262 0.000 1.647 18 M HN 0.787 nan 8.290 nan 0.000 0.451 19 D N 1.626 121.973 120.400 -0.088 0.000 2.369 19 D HA 0.095 4.735 4.640 0.000 0.000 0.231 19 D C -0.408 175.914 176.300 0.036 0.000 0.967 19 D CA 1.096 55.127 54.000 0.052 0.000 0.905 19 D CB 0.796 41.623 40.800 0.045 0.000 1.044 19 D HN 0.577 nan 8.370 nan 0.000 0.487 20 Q N -0.536 119.234 119.800 -0.051 0.000 2.379 20 Q HA 0.625 4.965 4.340 0.000 0.000 0.278 20 Q C -0.800 175.224 176.000 0.040 0.000 1.068 20 Q CA -0.893 54.896 55.803 -0.024 0.000 0.816 20 Q CB 2.279 31.025 28.738 0.013 0.000 1.387 20 Q HN 0.172 nan 8.270 nan 0.000 0.413 21 G N 1.007 109.857 108.800 0.082 0.000 2.667 21 G HA2 0.653 4.613 3.960 0.000 0.000 0.298 21 G HA3 0.653 4.613 3.960 0.000 0.000 0.298 21 G C -1.407 173.577 174.900 0.139 0.000 1.377 21 G CA -0.368 44.873 45.100 0.235 0.000 0.964 21 G HN 0.522 nan 8.290 nan 0.000 0.493 22 H N 0.887 120.045 119.070 0.147 0.000 2.609 22 H HA 0.491 5.047 4.556 0.000 0.000 0.344 22 H C -1.391 174.113 175.328 0.294 0.000 1.040 22 H CA -0.680 55.474 56.048 0.176 0.000 1.216 22 H CB 2.894 32.696 29.762 0.067 0.000 1.529 22 H HN 0.359 nan 8.280 nan 0.000 0.519 23 L N 3.919 125.381 121.223 0.398 0.000 2.356 23 L HA 0.263 4.603 4.340 0.000 0.000 0.277 23 L C -1.210 175.719 176.870 0.098 0.000 0.996 23 L CA -0.857 54.141 54.840 0.264 0.000 0.822 23 L CB 1.560 43.717 42.059 0.162 0.000 1.256 23 L HN 0.457 nan 8.230 nan 0.000 0.413 24 L N 5.949 127.096 121.223 -0.126 0.000 2.418 24 L HA 0.279 4.620 4.340 0.000 0.000 0.274 24 L C 0.722 177.449 176.870 -0.237 0.000 1.135 24 L CA 0.564 55.085 54.840 -0.531 0.000 0.870 24 L CB 1.216 42.937 42.059 -0.565 0.000 1.154 24 L HN 0.626 nan 8.230 nan 0.000 0.462 25 V N 1.148 120.938 119.914 -0.207 0.000 3.645 25 V HA 0.298 4.418 4.120 0.000 0.000 0.275 25 V C 0.794 176.836 176.094 -0.086 0.000 1.356 25 V CA 0.745 62.988 62.300 -0.095 0.000 1.051 25 V CB -0.204 31.598 31.823 -0.036 0.000 0.828 25 V HN 0.911 nan 8.190 nan 0.000 0.441 26 N N -0.319 118.310 118.700 -0.119 0.000 2.197 26 N HA 0.145 4.885 4.740 0.000 0.000 0.228 26 N C 0.447 175.905 175.510 -0.086 0.000 1.212 26 N CA 0.226 53.227 53.050 -0.082 0.000 0.883 26 N CB -0.338 38.112 38.487 -0.062 0.000 1.107 26 N HN 0.381 nan 8.380 nan 0.000 0.519 27 N N -0.999 117.634 118.700 -0.113 0.000 2.863 27 N HA -0.143 4.597 4.740 0.000 0.000 0.245 27 N C 0.111 175.572 175.510 -0.082 0.000 1.001 27 N CA 1.147 54.139 53.050 -0.096 0.000 0.901 27 N CB -1.147 37.297 38.487 -0.072 0.000 1.124 27 N HN 0.308 nan 8.380 nan 0.000 0.582 28 V N -0.370 119.489 119.914 -0.093 0.000 4.213 28 V HA 0.185 4.306 4.120 0.000 0.000 0.179 28 V C 1.010 177.075 176.094 -0.048 0.000 1.148 28 V CA 1.145 63.413 62.300 -0.053 0.000 1.346 28 V CB 0.311 32.115 31.823 -0.031 0.000 1.703 28 V HN 0.287 nan 8.190 nan 0.000 0.525 29 D N -0.926 119.444 120.400 -0.051 0.000 2.523 29 D HA 0.062 4.702 4.640 0.000 0.000 0.269 29 D C 0.338 176.666 176.300 0.046 0.000 1.374 29 D CA -0.182 53.845 54.000 0.045 0.000 0.820 29 D CB 0.024 40.880 40.800 0.094 0.000 1.211 29 D HN 0.371 nan 8.370 nan 0.000 0.502 30 K N 0.978 121.320 120.400 -0.098 0.000 2.284 30 K HA 0.266 4.586 4.320 0.000 0.000 0.287 30 K C -1.285 175.209 176.600 -0.176 0.000 1.081 30 K CA -0.400 55.861 56.287 -0.043 0.000 0.910 30 K CB 0.357 32.833 32.500 -0.039 0.000 1.088 30 K HN -0.145 nan 8.250 nan 0.000 0.478 31 Y N 2.597 122.929 120.300 0.052 0.000 2.360 31 Y HA 0.250 4.801 4.550 0.000 0.000 0.337 31 Y C 0.208 176.141 175.900 0.054 0.000 1.039 31 Y CA -0.931 57.213 58.100 0.074 0.000 1.109 31 Y CB 1.700 40.238 38.460 0.130 0.000 1.201 31 Y HN 0.286 nan 8.280 nan 0.000 0.458 32 V N 1.226 121.241 119.914 0.169 0.000 2.612 32 V HA 0.715 4.835 4.120 0.000 0.000 0.301 32 V C -0.402 175.729 176.094 0.063 0.000 1.046 32 V CA -1.210 61.144 62.300 0.090 0.000 0.946 32 V CB 1.684 33.541 31.823 0.056 0.000 1.003 32 V HN 0.776 nan 8.190 nan 0.000 0.459 33 R N 2.274 122.755 120.500 -0.032 0.000 2.711 33 R HA 0.883 5.223 4.340 0.000 0.000 0.284 33 R C -0.590 175.644 176.300 -0.109 0.000 0.968 33 R CA -0.414 55.593 56.100 -0.156 0.000 0.924 33 R CB 2.261 32.392 30.300 -0.282 0.000 1.162 33 R HN 1.082 nan 8.270 nan 0.000 0.465 34 A N 0.854 123.606 122.820 -0.113 0.000 2.454 34 A HA 0.787 5.107 4.320 0.000 0.000 0.302 34 A C -0.250 177.265 177.584 -0.114 0.000 1.079 34 A CA -0.515 51.478 52.037 -0.073 0.000 0.731 34 A CB 1.852 20.857 19.000 0.008 0.000 1.299 34 A HN 0.765 nan 8.150 nan 0.000 0.413 35 G N -0.290 108.447 108.800 -0.105 0.000 2.773 35 G HA2 0.496 4.456 3.960 0.000 0.000 0.186 35 G HA3 0.496 4.456 3.960 0.000 0.000 0.186 35 G C 0.141 175.066 174.900 0.042 0.000 1.411 35 G CA -0.727 44.303 45.100 -0.118 0.000 1.054 35 G HN 0.892 nan 8.290 nan 0.000 0.579 36 R N -0.461 120.132 120.500 0.155 0.000 2.537 36 R HA 0.480 4.821 4.340 0.000 0.000 0.280 36 R C 0.593 176.973 176.300 0.133 0.000 1.058 36 R CA 1.334 57.564 56.100 0.217 0.000 1.057 36 R CB 0.212 30.697 30.300 0.310 0.000 0.973 36 R HN 0.896 nan 8.270 nan 0.000 0.438 37 G N 1.465 110.387 108.800 0.203 0.000 2.591 37 G HA2 0.132 4.092 3.960 0.000 0.000 0.104 37 G HA3 0.132 4.092 3.960 0.000 0.000 0.104 37 G C -1.697 173.364 174.900 0.268 0.000 1.097 37 G CA -0.320 44.850 45.100 0.116 0.000 1.076 37 G HN 0.535 nan 8.290 nan 0.000 0.485 38 V N 1.099 121.086 119.914 0.122 0.000 2.656 38 V HA 0.719 4.839 4.120 0.000 0.000 0.307 38 V C -0.213 175.920 176.094 0.066 0.000 1.051 38 V CA -0.396 61.931 62.300 0.044 0.000 0.893 38 V CB 1.726 33.601 31.823 0.086 0.000 0.999 38 V HN 0.845 nan 8.190 nan 0.000 0.426 39 M N 4.972 124.590 119.600 0.029 0.000 2.180 39 M HA 0.667 5.147 4.480 0.000 0.000 0.350 39 M C -1.554 174.700 176.300 -0.075 0.000 1.125 39 M CA -0.339 54.962 55.300 0.001 0.000 1.031 39 M CB 1.392 33.933 32.600 -0.098 0.000 1.623 39 M HN 0.462 nan 8.290 nan 0.000 0.451 40 V N 6.188 126.124 119.914 0.037 0.000 2.378 40 V HA 0.379 4.500 4.120 0.000 0.000 0.288 40 V C -1.105 175.106 176.094 0.194 0.000 1.016 40 V CA -0.687 61.659 62.300 0.076 0.000 0.840 40 V CB 1.137 33.062 31.823 0.170 0.000 0.994 40 V HN 0.625 nan 8.190 nan 0.000 0.431 41 Y N 4.953 125.231 120.300 -0.036 0.000 2.320 41 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 41 Y C 0.136 175.981 175.900 -0.092 0.000 1.055 41 Y CA -1.499 56.566 58.100 -0.058 0.000 1.143 41 Y CB 1.481 39.891 38.460 -0.084 0.000 1.193 41 Y HN 0.525 nan 8.280 nan 0.000 0.477 42 I N 2.441 123.028 120.570 0.028 0.000 2.582 42 I HA 0.808 4.978 4.170 0.000 0.000 0.292 42 I C -1.275 174.689 176.117 -0.254 0.000 1.066 42 I CA -0.577 60.611 61.300 -0.187 0.000 1.053 42 I CB 1.453 39.269 38.000 -0.307 0.000 1.241 42 I HN 0.655 nan 8.210 nan 0.000 0.421 43 A N 6.223 128.811 122.820 -0.387 0.000 2.435 43 A HA 0.794 5.114 4.320 0.000 0.000 0.304 43 A C -1.799 175.471 177.584 -0.524 0.000 1.064 43 A CA -0.353 51.500 52.037 -0.307 0.000 0.727 43 A CB 1.036 19.971 19.000 -0.108 0.000 1.284 43 A HN 0.537 nan 8.150 nan 0.000 0.415 44 F N 1.546 121.527 119.950 0.051 0.000 2.426 44 F HA 0.633 5.160 4.527 0.000 0.000 0.348 44 F C -0.042 175.795 175.800 0.061 0.000 1.124 44 F CA -0.359 57.672 58.000 0.052 0.000 1.008 44 F CB 1.516 40.550 39.000 0.057 0.000 1.139 44 F HN 0.361 nan 8.300 nan 0.000 0.452 45 L N 2.590 123.931 121.223 0.196 0.000 2.323 45 L HA 0.856 5.197 4.340 0.000 0.000 0.265 45 L C -0.324 176.626 176.870 0.134 0.000 1.012 45 L CA -0.873 54.051 54.840 0.141 0.000 0.820 45 L CB 2.410 44.526 42.059 0.095 0.000 1.334 45 L HN 0.633 nan 8.230 nan 0.000 0.427 46 S N -1.502 114.265 115.700 0.113 0.000 2.537 46 S HA 0.662 5.133 4.470 0.000 0.000 0.270 46 S C -0.966 173.682 174.600 0.081 0.000 1.142 46 S CA -0.362 57.895 58.200 0.095 0.000 0.870 46 S CB 1.530 64.786 63.200 0.093 0.000 1.112 46 S HN 0.700 nan 8.310 nan 0.000 0.466 47 D N 0.559 120.998 120.400 0.065 0.000 2.348 47 D HA 0.661 5.301 4.640 0.000 0.000 0.249 47 D C 1.500 177.827 176.300 0.046 0.000 1.110 47 D CA -0.173 53.858 54.000 0.052 0.000 0.967 47 D CB 0.276 nan 40.800 nan 0.000 1.139 47 D HN 1.078 nan 8.370 nan 0.000 0.466 48 R N -1.226 119.295 120.500 0.035 0.000 2.105 48 R HA 0.169 4.509 4.340 0.000 0.000 0.239 48 R C 1.776 178.090 176.300 0.024 0.000 1.135 48 R CA 2.449 58.565 56.100 0.026 0.000 0.967 48 R CB -1.425 nan 30.300 nan 0.000 0.861 48 R HN 1.000 nan 8.270 nan 0.000 0.442 49 D N -0.016 120.398 120.400 0.023 0.000 2.643 49 D HA 0.476 5.116 4.640 0.000 0.000 0.244 49 D C -0.165 176.149 176.300 0.024 0.000 1.257 49 D CA 0.147 54.159 54.000 0.020 0.000 0.831 49 D CB 0.232 nan 40.800 nan 0.000 1.043 49 D HN 0.478 nan 8.370 nan 0.000 0.488 50 S N 0.078 115.797 115.700 0.031 0.000 2.525 50 S HA 0.667 5.137 4.470 0.000 0.000 0.278 50 S C 0.610 175.230 174.600 0.034 0.000 1.234 50 S CA -0.398 57.824 58.200 0.036 0.000 1.058 50 S CB 1.556 64.785 63.200 0.048 0.000 0.983 50 S HN 0.797 nan 8.310 nan 0.000 0.495 51 A N 4.836 127.675 122.820 0.032 0.000 2.477 51 A HA 0.480 4.800 4.320 0.000 0.000 0.246 51 A C -1.983 175.623 177.584 0.037 0.000 1.078 51 A CA -1.138 50.916 52.037 0.029 0.000 0.770 51 A CB -0.548 18.467 19.000 0.025 0.000 1.011 51 A HN 0.545 nan 8.150 nan 0.000 0.494 52 P HA 0.190 nan 4.420 nan 0.000 0.270 52 P C -0.554 176.772 177.300 0.043 0.000 1.223 52 P CA -0.046 63.074 63.100 0.033 0.000 0.785 52 P CB 0.422 32.133 31.700 0.019 0.000 0.923 53 I N 1.524 122.125 120.570 0.050 0.000 2.452 53 I HA 0.068 4.238 4.170 0.000 0.000 0.287 53 I C 1.526 177.679 176.117 0.060 0.000 1.079 53 I CA 0.183 61.526 61.300 0.073 0.000 1.387 53 I CB 0.390 38.453 38.000 0.105 0.000 1.404 53 I HN 0.398 nan 8.210 nan 0.000 0.522 54 T N 0.438 115.034 114.554 0.070 0.000 2.824 54 T HA 0.174 4.524 4.350 0.000 0.000 0.277 54 T C 0.837 175.602 174.700 0.109 0.000 0.975 54 T CA -0.697 61.445 62.100 0.069 0.000 0.966 54 T CB 1.062 69.962 68.868 0.053 0.000 1.054 54 T HN 0.470 nan 8.240 nan 0.000 0.533 55 D N -0.001 120.474 120.400 0.125 0.000 2.123 55 D HA -0.106 4.534 4.640 0.000 0.000 0.196 55 D C 1.982 178.338 176.300 0.094 0.000 0.992 55 D CA 1.504 55.628 54.000 0.206 0.000 0.833 55 D CB -0.287 40.650 40.800 0.228 0.000 0.954 55 D HN 0.838 nan 8.370 nan 0.000 0.455 56 E N 0.441 120.670 120.200 0.048 0.000 2.058 56 E HA -0.152 4.198 4.350 0.000 0.000 0.194 56 E C 1.866 178.491 176.600 0.042 0.000 0.997 56 E CA 1.701 58.105 56.400 0.006 0.000 0.801 56 E CB -0.433 29.273 29.700 0.011 0.000 0.746 56 E HN 0.182 nan 8.360 nan 0.000 0.450 57 A N 0.509 123.379 122.820 0.084 0.000 1.940 57 A HA -0.150 4.170 4.320 0.000 0.000 0.219 57 A C 2.369 180.076 177.584 0.206 0.000 1.176 57 A CA 1.516 53.641 52.037 0.146 0.000 0.631 57 A CB -0.747 18.332 19.000 0.133 0.000 0.814 57 A HN 0.372 nan 8.150 nan 0.000 0.446 58 L N -1.557 119.783 121.223 0.195 0.000 2.056 58 L HA -0.147 4.193 4.340 0.000 0.000 0.207 58 L C 2.859 179.794 176.870 0.107 0.000 1.078 58 L CA 1.471 56.483 54.840 0.286 0.000 0.749 58 L CB -0.431 41.883 42.059 0.426 0.000 0.901 58 L HN 0.398 nan 8.230 nan 0.000 0.433 59 R N -0.845 119.540 120.500 -0.191 0.000 2.091 59 R HA -0.254 4.087 4.340 0.000 0.000 0.238 59 R C 2.389 178.607 176.300 -0.136 0.000 1.136 59 R CA 1.877 57.734 56.100 -0.405 0.000 0.959 59 R CB -0.311 29.661 30.300 -0.547 0.000 0.856 59 R HN 0.397 nan 8.270 nan 0.000 0.437 60 H N -0.149 118.875 119.070 -0.078 0.000 2.353 60 H HA -0.021 4.536 4.556 0.000 0.000 0.300 60 H C 1.657 176.998 175.328 0.022 0.000 1.090 60 H CA 1.958 57.996 56.048 -0.017 0.000 1.327 60 H CB -0.161 29.608 29.762 0.011 0.000 1.383 60 H HN 0.268 nan 8.280 nan 0.000 0.508 61 A N 0.118 122.891 122.820 -0.079 0.000 1.930 61 A HA -0.076 4.244 4.320 0.000 0.000 0.217 61 A C 2.664 180.256 177.584 0.015 0.000 1.175 61 A CA 1.523 53.542 52.037 -0.030 0.000 0.627 61 A CB -0.836 18.320 19.000 0.259 0.000 0.815 61 A HN 0.355 nan 8.150 nan 0.000 0.443 62 V N -0.160 119.734 119.914 -0.032 0.000 2.427 62 V HA -0.145 3.975 4.120 0.000 0.000 0.248 62 V C 2.797 178.737 176.094 -0.256 0.000 1.051 62 V CA 1.777 63.977 62.300 -0.165 0.000 1.048 62 V CB -1.319 30.327 31.823 -0.295 0.000 0.666 62 V HN 0.603 nan 8.190 nan 0.000 0.456 63 G N -0.138 108.472 108.800 -0.318 0.000 2.440 63 G HA2 -0.213 3.748 3.960 0.000 0.000 0.218 63 G HA3 -0.213 3.748 3.960 0.000 0.000 0.218 63 G C 1.671 176.332 174.900 -0.399 0.000 1.154 63 G CA 1.283 46.067 45.100 -0.526 0.000 0.767 63 G HN 0.384 nan 8.290 nan 0.000 0.552 64 V N 0.707 120.465 119.914 -0.260 0.000 2.295 64 V HA -0.129 3.991 4.120 0.000 0.000 0.246 64 V C 2.676 178.751 176.094 -0.032 0.000 1.049 64 V CA 1.614 63.825 62.300 -0.149 0.000 1.024 64 V CB -0.463 31.240 31.823 -0.199 0.000 0.648 64 V HN 0.365 nan 8.190 nan 0.000 0.447 65 L N -0.339 120.887 121.223 0.006 0.000 2.042 65 L HA -0.158 4.183 4.340 0.000 0.000 0.210 65 L C 2.062 178.962 176.870 0.050 0.000 1.076 65 L CA 2.079 56.977 54.840 0.097 0.000 0.749 65 L CB -0.446 41.692 42.059 0.131 0.000 0.893 65 L HN 0.229 nan 8.230 nan 0.000 0.432 66 L N -2.300 118.867 121.223 -0.093 0.000 2.298 66 L HA -0.019 4.321 4.340 0.000 0.000 0.209 66 L C 2.122 178.999 176.870 0.012 0.000 1.084 66 L CA 0.567 55.357 54.840 -0.084 0.000 0.816 66 L CB -0.453 41.488 42.059 -0.197 0.000 0.967 66 L HN 0.357 nan 8.230 nan 0.000 0.460 67 H N -1.301 117.782 119.070 0.021 0.000 2.547 67 H HA 0.086 4.643 4.556 0.000 0.000 0.272 67 H C 0.386 175.725 175.328 0.019 0.000 0.971 67 H CA -0.170 55.886 56.048 0.012 0.000 1.245 67 H CB 0.419 30.176 29.762 -0.009 0.000 1.440 67 H HN 0.106 nan 8.280 nan 0.000 0.540 68 T N 2.136 116.767 114.554 0.127 0.000 2.851 68 T HA 0.088 4.438 4.350 0.000 0.000 0.298 68 T C 0.159 174.903 174.700 0.073 0.000 0.977 68 T CA -0.322 61.817 62.100 0.065 0.000 1.126 68 T CB 1.011 69.890 68.868 0.018 0.000 0.916 68 T HN 0.175 nan 8.240 nan 0.000 0.529 69 K N 3.624 124.052 120.400 0.046 0.000 2.315 69 K HA 0.296 4.616 4.320 0.000 0.000 0.291 69 K C 0.294 176.870 176.600 -0.039 0.000 1.074 69 K CA -0.071 56.240 56.287 0.041 0.000 0.936 69 K CB 0.342 32.867 32.500 0.041 0.000 1.049 69 K HN 0.557 nan 8.250 nan 0.000 0.471 70 I N 1.580 122.073 120.570 -0.127 0.000 3.518 70 I HA 0.111 4.281 4.170 0.000 0.000 0.260 70 I C 0.073 175.882 176.117 -0.515 0.000 1.148 70 I CA -0.056 60.941 61.300 -0.506 0.000 1.440 70 I CB 0.250 37.723 38.000 -0.878 0.000 1.485 70 I HN 0.275 nan 8.210 nan 0.000 0.456 71 F N 0.999 120.867 119.950 -0.138 0.000 2.399 71 F HA 0.274 4.801 4.527 0.000 0.000 0.328 71 F C 1.406 177.049 175.800 -0.261 0.000 1.084 71 F CA -0.568 57.347 58.000 -0.142 0.000 1.053 71 F CB 1.089 39.896 39.000 -0.322 0.000 1.209 71 F HN -0.083 nan 8.300 nan 0.000 0.502 72 T N -3.951 110.685 114.554 0.136 0.000 3.044 72 T HA 0.005 4.355 4.350 0.000 0.000 0.260 72 T C 0.945 175.642 174.700 -0.006 0.000 1.019 72 T CA 0.296 62.404 62.100 0.013 0.000 0.921 72 T CB -0.459 68.416 68.868 0.012 0.000 1.053 72 T HN 0.729 nan 8.240 nan 0.000 0.533 73 H N -0.440 118.532 119.070 -0.163 0.000 2.586 73 H HA 0.300 4.856 4.556 0.000 0.000 0.273 73 H C 0.885 176.261 175.328 0.080 0.000 0.997 73 H CA -0.639 55.385 56.048 -0.040 0.000 1.177 73 H CB -0.544 29.214 29.762 -0.006 0.000 1.471 73 H HN 0.245 nan 8.280 nan 0.000 0.538 74 F N 2.459 122.160 119.950 -0.416 0.000 2.186 74 F HA 0.036 4.563 4.527 0.000 0.000 0.299 74 F C 0.834 176.524 175.800 -0.183 0.000 1.090 74 F CA 0.545 58.320 58.000 -0.374 0.000 1.307 74 F CB -0.243 38.588 39.000 -0.282 0.000 1.019 74 F HN 0.027 nan 8.300 nan 0.000 0.489 75 S N 1.640 117.395 115.700 0.091 0.000 2.269 75 S HA 0.237 4.707 4.470 0.000 0.000 0.194 75 S C -1.830 172.801 174.600 0.052 0.000 1.547 75 S CA -1.006 57.230 58.200 0.059 0.000 1.186 75 S CB 1.283 64.517 63.200 0.058 0.000 1.069 75 S HN -0.030 nan 8.310 nan 0.000 0.473 76 P HA -0.147 nan 4.420 nan 0.000 0.222 76 P C 1.363 178.686 177.300 0.038 0.000 1.147 76 P CA 0.952 64.084 63.100 0.053 0.000 0.790 76 P CB 0.184 31.923 31.700 0.065 0.000 0.780 77 E N 0.136 120.360 120.200 0.040 0.000 2.478 77 E HA -0.097 4.253 4.350 0.000 0.000 0.198 77 E C 0.204 176.819 176.600 0.025 0.000 1.046 77 E CA 0.621 57.039 56.400 0.031 0.000 0.870 77 E CB -0.403 29.318 29.700 0.035 0.000 0.818 77 E HN 0.007 nan 8.360 nan 0.000 0.527 78 K N 1.000 121.416 120.400 0.027 0.000 2.379 78 K HA 0.083 4.403 4.320 0.000 0.000 0.284 78 K C 0.736 177.346 176.600 0.017 0.000 1.044 78 K CA -0.194 56.106 56.287 0.023 0.000 0.974 78 K CB 0.740 33.256 32.500 0.026 0.000 0.962 78 K HN 0.018 nan 8.250 nan 0.000 0.474 79 M N 3.553 123.161 119.600 0.014 0.000 2.065 79 M HA 0.000 4.481 4.480 0.000 0.000 0.259 79 M C -0.033 176.272 176.300 0.008 0.000 1.069 79 M CA 1.812 57.118 55.300 0.010 0.000 1.110 79 M CB 0.117 32.722 32.600 0.009 0.000 1.328 79 M HN 0.549 nan 8.290 nan 0.000 0.405 80 I N 0.960 121.536 120.570 0.010 0.000 2.382 80 I HA 0.217 4.387 4.170 0.000 0.000 0.286 80 I C -0.627 175.497 176.117 0.011 0.000 1.002 80 I CA -0.614 60.691 61.300 0.008 0.000 1.135 80 I CB 1.101 39.106 38.000 0.008 0.000 1.288 80 I HN 0.067 nan 8.210 nan 0.000 0.448 81 N N 7.096 125.800 118.700 0.007 0.000 2.430 81 N HA 0.254 4.995 4.740 0.000 0.000 0.265 81 N C -0.688 174.827 175.510 0.009 0.000 1.100 81 N CA -0.106 52.949 53.050 0.008 0.000 0.961 81 N CB 1.334 39.822 38.487 0.001 0.000 1.075 81 N HN 0.601 nan 8.380 nan 0.000 0.478 82 Q N 1.671 121.482 119.800 0.018 0.000 2.399 82 Q HA 0.483 4.823 4.340 0.000 0.000 0.276 82 Q C -2.429 173.590 176.000 0.031 0.000 1.098 82 Q CA -1.857 53.961 55.803 0.025 0.000 0.827 82 Q CB 1.796 30.550 28.738 0.027 0.000 1.386 82 Q HN 0.327 nan 8.270 nan 0.000 0.443 83 P HA -0.084 nan 4.420 nan 0.000 0.264 83 P C -1.161 176.165 177.300 0.044 0.000 1.183 83 P CA 0.496 63.621 63.100 0.042 0.000 0.763 83 P CB 0.462 32.194 31.700 0.052 0.000 0.807 84 Q N 0.488 120.320 119.800 0.053 0.000 2.413 84 Q HA 0.477 4.817 4.340 0.000 0.000 0.276 84 Q C -0.276 175.867 176.000 0.239 0.000 1.099 84 Q CA -0.911 54.979 55.803 0.146 0.000 0.814 84 Q CB 2.078 30.955 28.738 0.232 0.000 1.379 84 Q HN 0.509 nan 8.270 nan 0.000 0.436 85 S N 0.666 116.500 115.700 0.223 0.000 2.610 85 S HA 0.274 4.744 4.470 0.000 0.000 0.273 85 S C 1.008 175.770 174.600 0.270 0.000 1.274 85 S CA -0.586 57.757 58.200 0.239 0.000 1.023 85 S CB 0.591 63.887 63.200 0.159 0.000 0.962 85 S HN 0.709 nan 8.310 nan 0.000 0.523 86 L N 1.128 122.490 121.223 0.232 0.000 2.079 86 L HA -0.140 4.200 4.340 0.000 0.000 0.210 86 L C 2.922 179.775 176.870 -0.029 0.000 1.081 86 L CA 1.956 56.801 54.840 0.008 0.000 0.752 86 L CB -0.523 41.543 42.059 0.012 0.000 0.896 86 L HN 0.953 nan 8.230 nan 0.000 0.433 87 E N 0.591 120.820 120.200 0.049 0.000 2.085 87 E HA -0.286 4.064 4.350 0.000 0.000 0.194 87 E C 1.864 178.478 176.600 0.023 0.000 0.994 87 E CA 1.650 58.082 56.400 0.053 0.000 0.801 87 E CB 0.012 29.804 29.700 0.153 0.000 0.743 87 E HN 0.657 nan 8.360 nan 0.000 0.453 88 E N -0.884 119.340 120.200 0.040 0.000 2.511 88 E HA -0.054 4.296 4.350 0.000 0.000 0.196 88 E C -0.051 176.542 176.600 -0.011 0.000 1.066 88 E CA 0.234 56.648 56.400 0.024 0.000 0.871 88 E CB 0.144 29.873 29.700 0.048 0.000 0.863 88 E HN 0.090 nan 8.360 nan 0.000 0.520 89 C N 2.915 122.174 119.300 -0.068 0.000 3.169 89 C HA 0.311 4.771 4.460 0.000 0.000 0.232 89 C C -1.454 173.404 174.990 -0.220 0.000 1.316 89 C CA -1.294 57.622 59.018 -0.170 0.000 1.545 89 C CB 0.667 28.228 27.740 -0.298 0.000 1.785 89 C HN 0.340 nan 8.230 nan 0.000 0.454 90 P HA -0.124 nan 4.420 nan 0.000 0.222 90 P C 0.897 178.126 177.300 -0.118 0.000 1.147 90 P CA 1.486 64.522 63.100 -0.107 0.000 0.790 90 P CB 0.394 32.059 31.700 -0.057 0.000 0.780 91 E N -1.370 118.742 120.200 -0.147 0.000 2.442 91 E HA 0.070 4.420 4.350 0.000 0.000 0.195 91 E C 0.799 177.293 176.600 -0.177 0.000 1.030 91 E CA -0.127 56.220 56.400 -0.089 0.000 0.869 91 E CB -0.148 29.557 29.700 0.008 0.000 0.857 91 E HN 0.193 nan 8.360 nan 0.000 0.505 92 M N 1.845 121.225 119.600 -0.366 0.000 2.252 92 M HA 0.032 4.512 4.480 0.000 0.000 0.333 92 M C 0.035 176.231 176.300 -0.174 0.000 1.111 92 M CA 0.457 55.520 55.300 -0.395 0.000 1.140 92 M CB 0.028 32.189 32.600 -0.732 0.000 1.538 92 M HN -0.127 nan 8.290 nan 0.000 0.448 93 D N 2.194 122.552 120.400 -0.070 0.000 2.313 93 D HA 0.548 5.188 4.640 0.000 0.000 0.247 93 D C -0.349 175.943 176.300 -0.013 0.000 1.094 93 D CA -0.011 53.981 54.000 -0.014 0.000 0.925 93 D CB 0.975 41.791 40.800 0.026 0.000 1.188 93 D HN 0.375 nan 8.370 nan 0.000 0.430 94 I N 1.606 122.182 120.570 0.009 0.000 2.498 94 I HA 0.259 4.429 4.170 0.000 0.000 0.290 94 I C -1.021 175.139 176.117 0.072 0.000 1.032 94 I CA -1.035 60.290 61.300 0.042 0.000 1.073 94 I CB 1.880 39.900 38.000 0.033 0.000 1.251 94 I HN 0.010 nan 8.210 nan 0.000 0.426 95 L N 8.275 129.560 121.223 0.103 0.000 2.319 95 L HA 0.627 4.967 4.340 0.000 0.000 0.281 95 L C -1.038 175.930 176.870 0.164 0.000 1.005 95 L CA -0.110 54.807 54.840 0.129 0.000 0.828 95 L CB 1.169 43.315 42.059 0.145 0.000 1.227 95 L HN 0.406 nan 8.230 nan 0.000 0.415 96 I N 5.862 126.550 120.570 0.197 0.000 2.362 96 I HA 0.504 4.674 4.170 0.000 0.000 0.289 96 I C -0.850 175.449 176.117 0.303 0.000 0.994 96 I CA -0.802 60.657 61.300 0.264 0.000 1.158 96 I CB 1.854 40.033 38.000 0.299 0.000 1.315 96 I HN 0.244 nan 8.210 nan 0.000 0.451 97 V N 7.753 127.838 119.914 0.284 0.000 2.444 97 V HA 0.383 4.503 4.120 0.000 0.000 0.294 97 V C -2.315 173.830 176.094 0.085 0.000 1.022 97 V CA -1.894 60.507 62.300 0.168 0.000 0.850 97 V CB 1.746 33.628 31.823 0.098 0.000 0.992 97 V HN 0.545 nan 8.190 nan 0.000 0.426 98 P HA 0.239 nan 4.420 nan 0.000 0.276 98 P C -0.859 176.291 177.300 -0.250 0.000 1.253 98 P CA -0.123 62.872 63.100 -0.176 0.000 0.766 98 P CB 0.695 32.077 31.700 -0.530 0.000 0.845 99 Q N 2.369 122.048 119.800 -0.202 0.000 3.244 99 Q HA 0.293 4.633 4.340 0.000 0.000 0.249 99 Q C 0.812 176.719 176.000 -0.156 0.000 0.951 99 Q CA -0.480 55.176 55.803 -0.245 0.000 0.740 99 Q CB 1.572 30.109 28.738 -0.335 0.000 1.334 99 Q HN 0.493 nan 8.270 nan 0.000 0.448 100 A N 0.885 123.609 122.820 -0.160 0.000 2.067 100 A HA -0.147 4.173 4.320 0.000 0.000 0.219 100 A C 1.980 179.527 177.584 -0.063 0.000 1.158 100 A CA 1.801 53.786 52.037 -0.087 0.000 0.661 100 A CB -0.042 18.905 19.000 -0.089 0.000 0.801 100 A HN 0.558 nan 8.150 nan 0.000 0.452 101 S N 0.211 115.846 115.700 -0.107 0.000 2.469 101 S HA -0.088 4.383 4.470 0.000 0.000 0.238 101 S C 1.599 176.276 174.600 0.128 0.000 0.998 101 S CA 1.181 59.398 58.200 0.028 0.000 0.957 101 S CB -0.765 62.418 63.200 -0.027 0.000 0.764 101 S HN 0.499 nan 8.310 nan 0.000 0.514 102 L N 1.105 122.353 121.223 0.041 0.000 2.261 102 L HA -0.034 4.306 4.340 0.000 0.000 0.216 102 L C 2.615 179.523 176.870 0.063 0.000 1.114 102 L CA 1.090 55.956 54.840 0.043 0.000 0.777 102 L CB -0.797 41.270 42.059 0.013 0.000 0.910 102 L HN 0.563 nan 8.230 nan 0.000 0.440 103 G N -0.646 108.213 108.800 0.098 0.000 2.880 103 G HA2 0.088 4.048 3.960 0.000 0.000 0.209 103 G HA3 0.088 4.048 3.960 0.000 0.000 0.209 103 G C 0.866 175.835 174.900 0.115 0.000 1.157 103 G CA 0.266 45.429 45.100 0.105 0.000 0.779 103 G HN 0.387 nan 8.290 nan 0.000 0.539 104 G N 0.353 109.254 108.800 0.169 0.000 2.414 104 G HA2 0.404 4.364 3.960 0.000 0.000 0.236 104 G HA3 0.404 4.364 3.960 0.000 0.000 0.236 104 G C -0.268 174.544 174.900 -0.147 0.000 1.293 104 G CA -0.173 44.866 45.100 -0.102 0.000 0.869 104 G HN 0.279 nan 8.290 nan 0.000 0.556 105 K N 0.944 121.200 120.400 -0.239 0.000 2.375 105 K HA 0.403 4.723 4.320 0.000 0.000 0.249 105 K C -0.538 175.952 176.600 -0.184 0.000 0.942 105 K CA -0.925 55.272 56.287 -0.149 0.000 0.806 105 K CB 2.827 35.276 32.500 -0.085 0.000 1.227 105 K HN 0.276 nan 8.250 nan 0.000 0.430 106 V N 2.493 122.337 119.914 -0.118 0.000 2.585 106 V HA 0.037 4.157 4.120 0.000 0.000 0.296 106 V C 0.148 176.191 176.094 -0.085 0.000 1.035 106 V CA 0.312 62.550 62.300 -0.103 0.000 1.084 106 V CB 0.342 32.126 31.823 -0.064 0.000 0.953 106 V HN 0.646 nan 8.190 nan 0.000 0.483 107 K N 3.778 124.124 120.400 -0.089 0.000 2.616 107 K HA 0.528 4.849 4.320 0.000 0.000 0.241 107 K C 0.712 177.286 176.600 -0.044 0.000 0.961 107 K CA 0.352 56.605 56.287 -0.057 0.000 0.942 107 K CB 0.972 33.436 32.500 -0.059 0.000 1.153 107 K HN 0.916 nan 8.250 nan 0.000 0.452 108 G N 3.731 112.513 108.800 -0.029 0.000 2.634 108 G HA2 -0.376 3.585 3.960 0.000 0.000 0.318 108 G HA3 -0.376 3.585 3.960 0.000 0.000 0.318 108 G C 0.361 175.244 174.900 -0.028 0.000 1.207 108 G CA 0.363 45.449 45.100 -0.023 0.000 0.987 108 G HN 0.658 nan 8.290 nan 0.000 0.547 109 R N 1.219 121.702 120.500 -0.027 0.000 2.586 109 R HA 0.509 4.849 4.340 0.000 0.000 0.336 109 R C 0.562 176.841 176.300 -0.035 0.000 1.060 109 R CA 0.637 56.721 56.100 -0.027 0.000 1.079 109 R CB 0.495 30.785 30.300 -0.018 0.000 1.317 109 R HN 0.702 nan 8.270 nan 0.000 0.568 110 S N -1.997 113.672 115.700 -0.052 0.000 2.851 110 S HA 0.631 5.101 4.470 0.000 0.000 0.317 110 S C -0.495 174.028 174.600 -0.128 0.000 1.144 110 S CA -0.838 57.319 58.200 -0.071 0.000 0.862 110 S CB 1.850 65.015 63.200 -0.059 0.000 1.259 110 S HN -0.142 nan 8.310 nan 0.000 0.564 111 V N 2.187 121.983 119.914 -0.197 0.000 2.540 111 V HA 0.614 4.734 4.120 0.000 0.000 0.302 111 V C -0.922 174.827 176.094 -0.574 0.000 1.035 111 V CA -0.671 61.394 62.300 -0.392 0.000 0.873 111 V CB 1.200 32.748 31.823 -0.457 0.000 0.992 111 V HN 0.985 nan 8.190 nan 0.000 0.428 112 Q N 2.796 122.231 119.800 -0.608 0.000 2.266 112 Q HA 0.698 5.038 4.340 0.000 0.000 0.261 112 Q C -1.112 174.413 176.000 -0.792 0.000 0.985 112 Q CA -0.452 54.967 55.803 -0.640 0.000 0.873 112 Q CB 1.596 30.058 28.738 -0.459 0.000 1.306 112 Q HN 0.496 nan 8.270 nan 0.000 0.447 113 F N 0.388 120.137 119.950 -0.336 0.000 2.850 113 F HA 0.335 4.862 4.527 0.000 0.000 0.329 113 F C 0.415 176.143 175.800 -0.120 0.000 1.182 113 F CA -0.440 57.455 58.000 -0.175 0.000 1.270 113 F CB 0.040 38.970 39.000 -0.117 0.000 0.979 113 F HN 0.786 nan 8.300 nan 0.000 0.506 114 H N -0.947 118.188 119.070 0.109 0.000 2.491 114 H HA -0.095 4.461 4.556 0.000 0.000 0.290 114 H C 1.596 176.974 175.328 0.083 0.000 1.050 114 H CA 1.181 57.279 56.048 0.083 0.000 1.309 114 H CB 0.195 29.981 29.762 0.041 0.000 1.392 114 H HN 0.387 nan 8.280 nan 0.000 0.554 115 Q N 0.257 120.165 119.800 0.181 0.000 2.451 115 Q HA 0.022 4.362 4.340 0.000 0.000 0.206 115 Q C -0.321 175.763 176.000 0.140 0.000 0.947 115 Q CA -0.026 55.860 55.803 0.139 0.000 0.937 115 Q CB 0.392 29.194 28.738 0.107 0.000 1.025 115 Q HN 0.268 nan 8.270 nan 0.000 0.511 116 L N 1.410 122.728 121.223 0.158 0.000 2.367 116 L HA 0.046 4.387 4.340 0.000 0.000 0.275 116 L C 0.310 177.259 176.870 0.133 0.000 1.129 116 L CA -0.060 54.865 54.840 0.143 0.000 0.839 116 L CB 0.612 42.743 42.059 0.121 0.000 1.133 116 L HN -0.064 nan 8.230 nan 0.000 0.453 117 V N 1.561 121.562 119.914 0.145 0.000 3.139 117 V HA 0.482 4.602 4.120 0.000 0.000 0.307 117 V C 0.880 177.037 176.094 0.105 0.000 1.095 117 V CA -0.908 61.465 62.300 0.122 0.000 1.160 117 V CB -0.076 31.823 31.823 0.126 0.000 1.003 117 V HN 0.938 nan 8.190 nan 0.000 0.489 118 A N 2.291 125.157 122.820 0.077 0.000 2.492 118 A HA 0.210 4.530 4.320 0.000 0.000 0.236 118 A C 1.399 179.029 177.584 0.076 0.000 1.078 118 A CA 0.579 52.655 52.037 0.064 0.000 0.773 118 A CB -0.185 18.841 19.000 0.044 0.000 1.023 118 A HN 1.122 nan 8.150 nan 0.000 0.504 119 K N -0.231 120.216 120.400 0.079 0.000 2.032 119 K HA -0.190 4.130 4.320 0.000 0.000 0.209 119 K C 0.892 177.552 176.600 0.100 0.000 1.048 119 K CA 2.142 58.506 56.287 0.129 0.000 0.927 119 K CB -0.138 32.419 32.500 0.096 0.000 0.712 119 K HN 0.785 nan 8.250 nan 0.000 0.441 120 D N 0.011 120.431 120.400 0.034 0.000 2.224 120 D HA -0.098 4.542 4.640 0.000 0.000 0.205 120 D C 1.941 178.196 176.300 -0.075 0.000 0.965 120 D CA 0.732 54.721 54.000 -0.019 0.000 0.852 120 D CB 0.088 40.881 40.800 -0.012 0.000 0.947 120 D HN 0.068 nan 8.370 nan 0.000 0.494 121 V N 1.141 121.022 119.914 -0.055 0.000 2.379 121 V HA -0.110 4.010 4.120 0.000 0.000 0.245 121 V C 2.605 178.594 176.094 -0.175 0.000 1.044 121 V CA 1.967 64.213 62.300 -0.090 0.000 1.036 121 V CB -0.886 30.914 31.823 -0.038 0.000 0.664 121 V HN 0.212 nan 8.190 nan 0.000 0.453 122 G N -0.345 108.391 108.800 -0.106 0.000 2.418 122 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 122 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 122 G C 1.783 176.358 174.900 -0.541 0.000 1.158 122 G CA 1.046 46.072 45.100 -0.122 0.000 0.771 122 G HN 0.587 nan 8.290 nan 0.000 0.545 123 A N 1.286 123.670 122.820 -0.726 0.000 1.883 123 A HA 0.198 4.518 4.320 0.000 0.000 0.217 123 A C 2.837 180.112 177.584 -0.515 0.000 1.186 123 A CA 2.473 53.865 52.037 -1.075 0.000 0.624 123 A CB -0.895 17.808 19.000 -0.496 0.000 0.822 123 A HN 0.804 nan 8.150 nan 0.000 0.444 124 A N -0.384 122.237 122.820 -0.332 0.000 1.877 124 A HA -0.029 4.291 4.320 0.000 0.000 0.216 124 A C 2.185 179.614 177.584 -0.258 0.000 1.186 124 A CA 1.534 53.430 52.037 -0.234 0.000 0.620 124 A CB -0.634 18.259 19.000 -0.178 0.000 0.822 124 A HN 0.472 nan 8.150 nan 0.000 0.443 125 L N -2.174 118.813 121.223 -0.393 0.000 2.093 125 L HA -0.167 4.173 4.340 0.000 0.000 0.208 125 L C 2.589 179.231 176.870 -0.380 0.000 1.085 125 L CA 1.643 56.156 54.840 -0.546 0.000 0.755 125 L CB -0.620 40.738 42.059 -1.169 0.000 0.904 125 L HN 0.604 nan 8.230 nan 0.000 0.435 126 Y N 1.058 121.115 120.300 -0.404 0.000 2.133 126 Y HA -0.309 4.241 4.550 0.000 0.000 0.287 126 Y C 2.303 178.254 175.900 0.085 0.000 1.134 126 Y CA 1.989 60.119 58.100 0.050 0.000 1.133 126 Y CB -0.299 38.141 38.460 -0.033 0.000 0.987 126 Y HN 0.200 nan 8.280 nan 0.000 0.502 127 D N -0.407 119.947 120.400 -0.077 0.000 2.123 127 D HA -0.219 4.421 4.640 0.000 0.000 0.196 127 D C 2.237 178.458 176.300 -0.131 0.000 0.992 127 D CA 1.395 55.322 54.000 -0.121 0.000 0.833 127 D CB -0.136 40.615 40.800 -0.081 0.000 0.954 127 D HN 0.157 nan 8.370 nan 0.000 0.455 128 R N -0.840 119.588 120.500 -0.120 0.000 2.092 128 R HA -0.028 4.312 4.340 0.000 0.000 0.231 128 R C 2.047 178.320 176.300 -0.045 0.000 1.119 128 R CA 1.014 57.012 56.100 -0.171 0.000 0.970 128 R CB -0.994 29.223 30.300 -0.138 0.000 0.864 128 R HN 0.295 nan 8.270 nan 0.000 0.440 129 F N -0.304 119.635 119.950 -0.019 0.000 2.134 129 F HA -0.223 4.304 4.527 0.000 0.000 0.299 129 F C 1.965 177.776 175.800 0.018 0.000 1.097 129 F CA 1.626 59.698 58.000 0.121 0.000 1.264 129 F CB -0.413 38.723 39.000 0.227 0.000 1.001 129 F HN 0.050 nan 8.300 nan 0.000 0.479 130 C N -0.318 118.987 119.300 0.009 0.000 2.446 130 C HA -0.173 4.287 4.460 0.000 0.000 0.277 130 C C 2.638 177.557 174.990 -0.119 0.000 1.275 130 C CA 1.455 60.409 59.018 -0.107 0.000 1.727 130 C CB -1.702 25.917 27.740 -0.201 0.000 2.010 130 C HN 0.706 nan 8.230 nan 0.000 0.486 131 H N 0.067 119.012 119.070 -0.209 0.000 2.319 131 H HA -0.179 4.377 4.556 0.000 0.000 0.299 131 H C 1.839 177.051 175.328 -0.193 0.000 1.092 131 H CA 2.143 58.050 56.048 -0.235 0.000 1.302 131 H CB -0.434 29.116 29.762 -0.354 0.000 1.373 131 H HN 0.374 nan 8.280 nan 0.000 0.497 132 F N -0.267 119.557 119.950 -0.210 0.000 2.234 132 F HA -0.110 4.417 4.527 0.000 0.000 0.299 132 F C 2.577 178.173 175.800 -0.340 0.000 1.087 132 F CA 0.913 58.744 58.000 -0.282 0.000 1.340 132 F CB -0.685 38.210 39.000 -0.174 0.000 1.031 132 F HN 0.107 nan 8.300 nan 0.000 0.500 133 V N -0.126 119.661 119.914 -0.211 0.000 2.307 133 V HA -0.250 3.871 4.120 0.000 0.000 0.245 133 V C 2.428 178.423 176.094 -0.165 0.000 1.045 133 V CA 1.630 63.789 62.300 -0.235 0.000 1.024 133 V CB -0.580 31.073 31.823 -0.284 0.000 0.651 133 V HN 0.189 nan 8.190 nan 0.000 0.449 134 R N -0.311 120.086 120.500 -0.171 0.000 2.096 134 R HA -0.174 4.166 4.340 0.000 0.000 0.240 134 R C 2.244 178.452 176.300 -0.154 0.000 1.139 134 R CA 1.742 57.755 56.100 -0.145 0.000 0.952 134 R CB -0.718 29.492 30.300 -0.150 0.000 0.854 134 R HN 0.393 nan 8.270 nan 0.000 0.436 135 V N 0.749 120.529 119.914 -0.224 0.000 2.307 135 V HA -0.224 3.896 4.120 0.000 0.000 0.245 135 V C 2.374 178.411 176.094 -0.096 0.000 1.045 135 V CA 1.963 64.158 62.300 -0.176 0.000 1.024 135 V CB -0.637 31.051 31.823 -0.224 0.000 0.651 135 V HN 0.448 nan 8.190 nan 0.000 0.449 136 A N -0.412 122.353 122.820 -0.092 0.000 2.070 136 A HA -0.148 4.172 4.320 0.000 0.000 0.220 136 A C 2.104 179.649 177.584 -0.064 0.000 1.159 136 A CA 1.191 53.185 52.037 -0.072 0.000 0.656 136 A CB -0.300 18.643 19.000 -0.095 0.000 0.800 136 A HN 0.421 nan 8.150 nan 0.000 0.453 137 R N -1.259 119.195 120.500 -0.075 0.000 2.317 137 R HA 0.171 4.511 4.340 0.000 0.000 0.208 137 R C 1.198 177.468 176.300 -0.050 0.000 0.914 137 R CA 0.590 56.653 56.100 -0.063 0.000 1.060 137 R CB -0.712 29.547 30.300 -0.068 0.000 1.015 137 R HN 0.811 nan 8.270 nan 0.000 0.498 138 G N 1.079 109.848 108.800 -0.051 0.000 2.147 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 138 G C 0.177 175.055 174.900 -0.037 0.000 1.005 138 G CA 0.252 45.329 45.100 -0.039 0.000 0.713 138 G HN 0.147 nan 8.290 nan 0.000 0.515 139 V N 1.097 120.983 119.914 -0.047 0.000 2.599 139 V HA 0.189 4.309 4.120 0.000 0.000 0.300 139 V C 0.893 176.967 176.094 -0.032 0.000 1.034 139 V CA 0.116 62.393 62.300 -0.039 0.000 1.115 139 V CB 1.442 33.238 31.823 -0.046 0.000 0.934 139 V HN 0.405 nan 8.190 nan 0.000 0.485 140 D N 4.307 124.694 120.400 -0.021 0.000 2.416 140 D HA 0.052 4.692 4.640 0.000 0.000 0.240 140 D C 1.134 177.427 176.300 -0.011 0.000 1.250 140 D CA 0.106 54.098 54.000 -0.014 0.000 0.967 140 D CB 0.644 41.438 40.800 -0.010 0.000 1.059 140 D HN 0.662 nan 8.370 nan 0.000 0.512 141 E N 0.957 121.151 120.200 -0.010 0.000 2.409 141 E HA -0.125 4.225 4.350 0.000 0.000 0.198 141 E C 1.693 178.295 176.600 0.003 0.000 1.024 141 E CA 0.423 56.822 56.400 -0.002 0.000 0.861 141 E CB 0.268 29.973 29.700 0.009 0.000 0.788 141 E HN 0.469 nan 8.360 nan 0.000 0.521 142 S N 0.180 115.881 115.700 0.001 0.000 2.489 142 S HA -0.002 4.468 4.470 0.000 0.000 0.228 142 S C 1.720 176.320 174.600 -0.000 0.000 0.995 142 S CA 0.251 58.451 58.200 0.001 0.000 0.934 142 S CB 0.153 63.353 63.200 0.001 0.000 0.771 142 S HN 0.122 nan 8.310 nan 0.000 0.522 143 R N 0.619 121.118 120.500 -0.002 0.000 2.334 143 R HA 0.310 4.650 4.340 0.000 0.000 0.212 143 R C 0.232 176.530 176.300 -0.002 0.000 0.897 143 R CA 0.333 56.431 56.100 -0.003 0.000 1.056 143 R CB 1.096 31.393 30.300 -0.005 0.000 1.046 143 R HN 0.516 nan 8.270 nan 0.000 0.513 144 V N -1.266 118.648 119.914 -0.001 0.000 3.019 144 V HA 0.449 4.569 4.120 0.000 0.000 0.317 144 V C -0.504 175.594 176.094 0.006 0.000 1.094 144 V CA -1.189 61.112 62.300 0.001 0.000 1.000 144 V CB 1.926 33.749 31.823 -0.000 0.000 1.060 144 V HN 0.015 nan 8.190 nan 0.000 0.443 145 D N 2.128 122.534 120.400 0.010 0.000 2.539 145 D HA 0.554 5.195 4.640 0.000 0.000 0.280 145 D C 1.202 177.515 176.300 0.022 0.000 1.208 145 D CA 0.036 54.044 54.000 0.014 0.000 1.088 145 D CB 0.888 41.696 40.800 0.014 0.000 1.149 145 D HN 0.790 nan 8.370 nan 0.000 0.596 146 A N -0.687 122.150 122.820 0.028 0.000 2.019 146 A HA -0.166 4.154 4.320 0.000 0.000 0.219 146 A C 1.518 179.137 177.584 0.059 0.000 1.164 146 A CA 1.437 53.499 52.037 0.042 0.000 0.644 146 A CB -1.084 17.944 19.000 0.047 0.000 0.805 146 A HN 0.635 nan 8.150 nan 0.000 0.449 147 N N -1.397 117.336 118.700 0.055 0.000 2.280 147 N HA 0.341 5.081 4.740 0.000 0.000 0.192 147 N C 0.919 176.461 175.510 0.053 0.000 1.109 147 N CA 0.653 53.744 53.050 0.069 0.000 0.855 147 N CB 0.491 39.016 38.487 0.063 0.000 0.974 147 N HN 0.543 nan 8.380 nan 0.000 0.482 148 G N -0.309 108.511 108.800 0.034 0.000 2.157 148 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 148 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 148 G C 0.230 175.137 174.900 0.013 0.000 0.979 148 G CA 0.149 45.261 45.100 0.020 0.000 0.650 148 G HN 0.557 nan 8.290 nan 0.000 0.529 149 A N 0.176 123.006 122.820 0.016 0.000 2.257 149 A HA 0.828 5.148 4.320 0.000 0.000 0.289 149 A C -1.978 175.608 177.584 0.003 0.000 1.095 149 A CA -1.228 50.813 52.037 0.008 0.000 0.836 149 A CB 0.568 19.576 19.000 0.014 0.000 1.111 149 A HN 0.135 nan 8.150 nan 0.000 0.497 150 P HA 0.133 nan 4.420 nan 0.000 0.268 150 P C 0.508 177.809 177.300 0.001 0.000 1.204 150 P CA -0.106 62.992 63.100 -0.004 0.000 0.768 150 P CB 0.461 32.157 31.700 -0.008 0.000 0.842 151 R N 0.861 121.362 120.500 0.001 0.000 2.096 151 R HA -0.014 4.326 4.340 0.000 0.000 0.235 151 R C 0.301 176.603 176.300 0.003 0.000 1.127 151 R CA 1.157 57.259 56.100 0.003 0.000 0.968 151 R CB -0.290 30.011 30.300 0.002 0.000 0.861 151 R HN 0.474 nan 8.270 nan 0.000 0.440 152 S N 1.331 117.032 115.700 0.002 0.000 2.465 152 S HA 0.033 4.503 4.470 0.000 0.000 0.279 152 S C 1.071 175.673 174.600 0.003 0.000 1.201 152 S CA -0.429 57.772 58.200 0.002 0.000 1.053 152 S CB 1.463 64.663 63.200 0.001 0.000 0.953 152 S HN 0.292 nan 8.310 nan 0.000 0.488 153 E N 2.982 123.186 120.200 0.006 0.000 2.333 153 E HA -0.125 4.225 4.350 0.000 0.000 0.198 153 E C 1.593 178.198 176.600 0.008 0.000 1.007 153 E CA 0.995 57.401 56.400 0.009 0.000 0.845 153 E CB -0.305 29.402 29.700 0.013 0.000 0.766 153 E HN 0.722 nan 8.360 nan 0.000 0.507 154 G N 2.060 110.863 108.800 0.005 0.000 2.623 154 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 154 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 154 G C 0.723 175.623 174.900 -0.000 0.000 1.138 154 G CA 0.684 45.786 45.100 0.004 0.000 0.794 154 G HN 0.416 nan 8.290 nan 0.000 0.535 155 D N 0.426 120.825 120.400 -0.003 0.000 2.339 155 D HA 0.423 5.063 4.640 0.000 0.000 0.217 155 D C 1.316 177.608 176.300 -0.013 0.000 1.050 155 D CA 0.061 54.056 54.000 -0.008 0.000 0.856 155 D CB 0.279 41.073 40.800 -0.009 0.000 0.922 155 D HN 0.281 nan 8.370 nan 0.000 0.518 156 A N 1.492 124.307 122.820 -0.009 0.000 2.483 156 A HA 0.358 4.678 4.320 0.000 0.000 0.238 156 A C -1.856 175.715 177.584 -0.023 0.000 1.070 156 A CA -1.007 51.022 52.037 -0.013 0.000 0.770 156 A CB -0.133 18.867 19.000 -0.000 0.000 1.008 156 A HN 0.039 nan 8.150 nan 0.000 0.497 157 P HA 0.097 nan 4.420 nan 0.000 0.269 157 P C -0.257 177.022 177.300 -0.035 0.000 1.217 157 P CA -0.256 62.810 63.100 -0.056 0.000 0.783 157 P CB 0.406 32.045 31.700 -0.102 0.000 0.898 158 K N 0.840 121.224 120.400 -0.027 0.000 2.469 158 K HA 0.119 4.439 4.320 0.000 0.000 0.274 158 K C 0.767 177.369 176.600 0.004 0.000 0.983 158 K CA 0.168 56.453 56.287 -0.004 0.000 0.974 158 K CB 0.173 32.676 32.500 0.004 0.000 0.913 158 K HN 0.388 nan 8.250 nan 0.000 0.493 159 A N 2.592 125.432 122.820 0.033 0.000 1.968 159 A HA -0.056 4.264 4.320 0.000 0.000 0.217 159 A C 0.205 177.858 177.584 0.114 0.000 1.169 159 A CA 0.963 53.042 52.037 0.071 0.000 0.638 159 A CB -0.111 18.930 19.000 0.067 0.000 0.812 159 A HN 0.824 nan 8.150 nan 0.000 0.446 160 E N -1.538 118.707 120.200 0.076 0.000 2.312 160 E HA 0.520 4.870 4.350 0.000 0.000 0.267 160 E C -0.095 176.550 176.600 0.075 0.000 0.894 160 E CA 0.073 56.525 56.400 0.087 0.000 0.773 160 E CB 1.492 31.217 29.700 0.041 0.000 1.241 160 E HN 0.902 nan 8.360 nan 0.000 0.432 161 G N 0.881 109.739 108.800 0.097 0.000 2.675 161 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 161 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 161 G C -1.076 173.910 174.900 0.144 0.000 1.215 161 G CA -0.615 44.557 45.100 0.120 0.000 0.777 161 G HN 0.530 nan 8.290 nan 0.000 0.638 162 W N 2.827 124.133 121.300 0.010 0.000 2.257 162 W HA 0.517 5.177 4.660 0.000 0.000 0.337 162 W C 0.971 177.477 176.519 -0.023 0.000 1.321 162 W CA 0.480 57.825 57.345 -0.001 0.000 1.267 162 W CB 0.250 29.708 29.460 -0.004 0.000 1.187 162 W HN 0.710 nan 8.180 nan 0.000 0.565 163 I N 3.708 123.707 120.570 -0.952 0.000 2.646 163 I HA 0.464 4.634 4.170 0.000 0.000 0.299 163 I C -0.333 174.700 176.117 -1.806 0.000 1.036 163 I CA -1.448 59.228 61.300 -1.040 0.000 1.074 163 I CB 1.823 39.509 38.000 -0.523 0.000 1.258 163 I HN 0.399 nan 8.210 nan 0.000 0.430 164 K N 3.882 123.423 120.400 -1.431 0.000 2.258 164 K HA 0.183 4.503 4.320 0.000 0.000 0.264 164 K C -0.528 175.652 176.600 -0.700 0.000 1.007 164 K CA -0.368 55.279 56.287 -1.067 0.000 0.941 164 K CB 0.541 32.659 32.500 -0.636 0.000 0.966 164 K HN 0.622 nan 8.250 nan 0.000 0.480 165 Y N 1.028 121.199 120.300 -0.215 0.000 2.469 165 Y HA 0.061 4.611 4.550 0.000 0.000 0.353 165 Y C 0.215 176.050 175.900 -0.107 0.000 1.269 165 Y CA -0.533 57.487 58.100 -0.134 0.000 1.504 165 Y CB 0.207 38.621 38.460 -0.075 0.000 1.369 165 Y HN 0.685 nan 8.280 nan 0.000 0.654 166 N N -0.878 117.879 118.700 0.093 0.000 2.528 166 N HA 0.033 4.773 4.740 0.000 0.000 0.266 166 N C -1.083 174.454 175.510 0.044 0.000 1.528 166 N CA 0.387 53.461 53.050 0.040 0.000 0.959 166 N CB -0.236 38.216 38.487 -0.059 0.000 1.430 166 N HN 0.707 nan 8.380 nan 0.000 0.511 167 S N -0.245 115.496 115.700 0.067 0.000 3.641 167 S HA -0.238 4.232 4.470 0.000 0.000 0.346 167 S C 0.223 174.817 174.600 -0.010 0.000 1.074 167 S CA 0.617 58.821 58.200 0.007 0.000 1.026 167 S CB -1.394 61.807 63.200 0.002 0.000 0.908 167 S HN 0.500 nan 8.310 nan 0.000 0.479 168 R N 0.095 120.591 120.500 -0.005 0.000 2.459 168 R HA 0.532 4.872 4.340 0.000 0.000 0.281 168 R C -0.191 176.104 176.300 -0.009 0.000 1.050 168 R CA -0.445 55.649 56.100 -0.010 0.000 1.055 168 R CB 0.867 31.161 30.300 -0.010 0.000 1.045 168 R HN 0.144 nan 8.270 nan 0.000 0.495 169 V N 5.102 125.012 119.914 -0.007 0.000 2.340 169 V HA 0.240 4.360 4.120 0.000 0.000 0.277 169 V C -0.378 175.729 176.094 0.021 0.000 1.017 169 V CA -0.635 61.666 62.300 0.002 0.000 0.820 169 V CB 1.157 32.966 31.823 -0.023 0.000 1.028 169 V HN 0.551 nan 8.190 nan 0.000 0.436 170 I N 4.209 124.806 120.570 0.044 0.000 2.385 170 I HA 0.601 4.771 4.170 0.000 0.000 0.294 170 I C 0.475 176.655 176.117 0.105 0.000 0.988 170 I CA 0.106 61.444 61.300 0.064 0.000 1.265 170 I CB 1.746 39.784 38.000 0.063 0.000 1.388 170 I HN 0.698 nan 8.210 nan 0.000 0.480 171 S N 3.253 119.027 115.700 0.124 0.000 2.547 171 S HA 0.753 5.223 4.470 0.000 0.000 0.281 171 S C -0.152 174.587 174.600 0.232 0.000 1.118 171 S CA -0.824 57.498 58.200 0.203 0.000 0.947 171 S CB 1.722 65.024 63.200 0.169 0.000 1.053 171 S HN 0.846 nan 8.310 nan 0.000 0.482 172 G N 1.195 110.162 108.800 0.278 0.000 2.614 172 G HA2 0.428 4.389 3.960 0.000 0.000 0.239 172 G HA3 0.428 4.389 3.960 0.000 0.000 0.239 172 G C -0.234 174.791 174.900 0.209 0.000 1.240 172 G CA -0.425 44.781 45.100 0.177 0.000 0.842 172 G HN 0.785 nan 8.290 nan 0.000 0.584 173 T N 1.699 116.309 114.554 0.094 0.000 2.752 173 T HA 0.146 4.496 4.350 0.000 0.000 0.295 173 T C 0.066 174.785 174.700 0.031 0.000 0.923 173 T CA -0.005 62.154 62.100 0.098 0.000 1.112 173 T CB 0.277 69.166 68.868 0.035 0.000 0.884 173 T HN 0.292 nan 8.240 nan 0.000 0.525 174 F N 2.889 122.803 119.950 -0.060 0.000 2.608 174 F HA 0.371 4.898 4.527 0.000 0.000 0.380 174 F C 1.488 177.209 175.800 -0.131 0.000 1.083 174 F CA 1.266 59.141 58.000 -0.208 0.000 1.266 174 F CB 0.095 38.998 39.000 -0.162 0.000 1.076 174 F HN 0.821 nan 8.300 nan 0.000 0.574 175 G N 2.864 111.252 108.800 -0.687 0.000 2.199 175 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 175 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 175 G C 0.167 174.911 174.900 -0.260 0.000 0.982 175 G CA 0.132 44.985 45.100 -0.411 0.000 0.632 175 G HN 0.681 nan 8.290 nan 0.000 0.529 176 N N -0.098 118.466 118.700 -0.226 0.000 2.463 176 N HA 0.505 5.245 4.740 0.000 0.000 0.270 176 N C 0.443 175.841 175.510 -0.187 0.000 1.205 176 N CA -0.603 52.350 53.050 -0.163 0.000 0.974 176 N CB 0.511 38.929 38.487 -0.115 0.000 1.197 176 N HN 0.437 nan 8.380 nan 0.000 0.504 177 R N 1.183 121.595 120.500 -0.146 0.000 2.401 177 R HA 0.042 4.382 4.340 0.000 0.000 0.299 177 R C -0.550 175.675 176.300 -0.125 0.000 1.064 177 R CA -0.119 55.900 56.100 -0.135 0.000 1.000 177 R CB 0.291 30.529 30.300 -0.103 0.000 0.973 177 R HN 0.385 nan 8.270 nan 0.000 0.438 178 Q N 3.437 123.159 119.800 -0.130 0.000 3.207 178 Q HA 0.139 4.479 4.340 0.000 0.000 0.335 178 Q C 0.103 176.076 176.000 -0.044 0.000 1.374 178 Q CA -0.124 55.617 55.803 -0.103 0.000 1.023 178 Q CB 1.081 29.730 28.738 -0.148 0.000 1.576 178 Q HN 0.801 nan 8.270 nan 0.000 0.515 179 G N 1.258 110.043 108.800 -0.025 0.000 2.321 179 G HA2 0.193 4.153 3.960 0.000 0.000 0.237 179 G HA3 0.193 4.153 3.960 0.000 0.000 0.237 179 G C -0.636 174.371 174.900 0.178 0.000 1.282 179 G CA -0.051 45.092 45.100 0.071 0.000 0.886 179 G HN 0.400 nan 8.290 nan 0.000 0.528 180 L N 1.756 123.104 121.223 0.208 0.000 2.482 180 L HA 0.654 4.995 4.340 0.000 0.000 0.263 180 L C -0.435 176.551 176.870 0.194 0.000 0.957 180 L CA -0.746 54.230 54.840 0.226 0.000 0.836 180 L CB 2.039 44.196 42.059 0.164 0.000 1.324 180 L HN 0.642 nan 8.230 nan 0.000 0.406 181 R N 4.252 124.871 120.500 0.197 0.000 2.480 181 R HA 0.638 4.978 4.340 0.000 0.000 0.306 181 R C -1.779 174.690 176.300 0.282 0.000 0.958 181 R CA -0.569 55.599 56.100 0.114 0.000 0.861 181 R CB 2.161 32.358 30.300 -0.173 0.000 1.171 181 R HN 0.527 nan 8.270 nan 0.000 0.445 182 F N 1.867 121.865 119.950 0.079 0.000 2.557 182 F HA 0.384 4.911 4.527 0.000 0.000 0.316 182 F C -1.007 174.832 175.800 0.065 0.000 1.141 182 F CA -0.623 57.432 58.000 0.091 0.000 0.922 182 F CB 1.892 40.943 39.000 0.084 0.000 1.194 182 F HN 0.444 nan 8.300 nan 0.000 0.443 183 E N 3.274 123.131 120.200 -0.572 0.000 2.248 183 E HA 0.595 4.945 4.350 0.000 0.000 0.267 183 E C -1.446 174.705 176.600 -0.748 0.000 0.877 183 E CA -1.071 55.041 56.400 -0.481 0.000 0.759 183 E CB 2.269 31.867 29.700 -0.171 0.000 1.182 183 E HN 0.465 nan 8.360 nan 0.000 0.418 184 S N 1.154 116.552 115.700 -0.503 0.000 2.541 184 S HA 0.144 4.614 4.470 0.000 0.000 0.271 184 S C -0.089 174.413 174.600 -0.163 0.000 1.133 184 S CA -0.601 57.370 58.200 -0.381 0.000 0.876 184 S CB 1.231 64.206 63.200 -0.375 0.000 1.105 184 S HN 0.475 nan 8.310 nan 0.000 0.470 185 E N 1.656 121.789 120.200 -0.112 0.000 2.511 185 E HA 0.206 4.556 4.350 0.000 0.000 0.196 185 E C 0.710 177.282 176.600 -0.047 0.000 1.066 185 E CA 0.680 57.047 56.400 -0.054 0.000 0.871 185 E CB 0.268 29.960 29.700 -0.014 0.000 0.863 185 E HN 0.854 nan 8.360 nan 0.000 0.520 186 G N 1.738 110.507 108.800 -0.050 0.000 2.046 186 G HA2 0.054 4.014 3.960 0.000 0.000 0.180 186 G HA3 0.054 4.014 3.960 0.000 0.000 0.180 186 G C -2.494 172.439 174.900 0.054 0.000 1.990 186 G CA -0.803 44.298 45.100 0.001 0.000 0.997 186 G HN -0.175 nan 8.290 nan 0.000 0.592 187 P HA -0.046 nan 4.420 nan 0.000 0.219 187 P C 0.995 178.499 177.300 0.340 0.000 1.146 187 P CA 0.591 63.806 63.100 0.191 0.000 0.808 187 P CB 0.110 31.938 31.700 0.213 0.000 0.779 188 F N 0.105 120.142 119.950 0.144 0.000 2.943 188 F HA -0.194 4.333 4.527 0.000 0.000 0.258 188 F C -0.511 175.489 175.800 0.333 0.000 0.995 188 F CA 0.171 58.305 58.000 0.223 0.000 0.896 188 F CB -2.711 36.481 39.000 0.322 0.000 0.821 188 F HN -0.147 nan 8.300 nan 0.000 0.828 189 T N 2.312 116.990 114.554 0.206 0.000 2.853 189 T HA 0.248 4.598 4.350 0.000 0.000 0.298 189 T C -0.023 174.594 174.700 -0.139 0.000 0.978 189 T CA 0.335 62.481 62.100 0.077 0.000 1.152 189 T CB 0.454 69.318 68.868 -0.006 0.000 0.914 189 T HN 0.305 nan 8.240 nan 0.000 0.539 190 H N 1.675 120.559 119.070 -0.310 0.000 2.573 190 H HA 0.583 5.139 4.556 0.000 0.000 0.351 190 H C -0.098 174.927 175.328 -0.506 0.000 1.163 190 H CA -0.941 54.791 56.048 -0.527 0.000 1.205 190 H CB 1.167 30.392 29.762 -0.894 0.000 1.605 190 H HN 0.311 nan 8.280 nan 0.000 0.525 191 M N 3.352 122.733 119.600 -0.365 0.000 2.106 191 M HA 0.307 4.787 4.480 0.000 0.000 0.288 191 M C -2.048 174.229 176.300 -0.039 0.000 0.941 191 M CA -0.682 54.495 55.300 -0.206 0.000 0.934 191 M CB 0.270 32.822 32.600 -0.080 0.000 1.551 191 M HN 0.419 nan 8.290 nan 0.000 0.437 192 F N 2.519 122.477 119.950 0.012 0.000 2.467 192 F HA 0.446 4.973 4.527 0.000 0.000 0.336 192 F C 0.200 176.003 175.800 0.006 0.000 1.123 192 F CA -1.317 56.689 58.000 0.010 0.000 0.964 192 F CB 1.124 40.131 39.000 0.012 0.000 1.136 192 F HN 0.375 nan 8.300 nan 0.000 0.447 193 D N 4.147 124.669 120.400 0.204 0.000 2.280 193 D HA 0.471 5.111 4.640 0.000 0.000 0.243 193 D C 0.296 176.666 176.300 0.116 0.000 1.129 193 D CA 0.197 54.270 54.000 0.122 0.000 0.848 193 D CB 1.314 42.166 40.800 0.087 0.000 1.107 193 D HN 0.308 nan 8.370 nan 0.000 0.471 194 I N 0.000 120.639 120.570 0.116 0.000 2.984 194 I HA 0.000 4.170 4.170 0.000 0.000 0.288 194 I CA 0.000 61.378 61.300 0.131 0.000 1.566 194 I CB 0.000 38.076 38.000 0.126 0.000 1.214 194 I HN 0.000 nan 8.210 nan 0.000 0.494