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 1o9h_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAYRHAVERI DSSDLACGVV LHSAPGYPAF PVRLATEIFQ RALARLPGDG DATA SEQUENCE PVTLWDPCCG SGYLLTVLGL LHRRSLRQVI ASDVDPAPLE LAAKNLALLS DATA SEQUENCE PAGLTARELE RREQSERFGK PSYLEAAQAA RRLRERLTAE GGALPCAIRT DATA SEQUENCE ADVFDPRALS AVLAGSAPDV VLTDLPYGER THWEGQVPAQ PVAGLLRSLA DATA SEQUENCE SALPAHAVIA VTDRSRKIPV APVKALERLK IGTRSAVLVR AADVLEAGP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.532 174.600 -0.114 0.000 1.055 2 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 2 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 3 A N 0.415 123.159 122.820 -0.125 0.000 2.602 3 A HA 0.773 5.093 4.320 0.000 0.000 0.290 3 A C -2.394 175.114 177.584 -0.126 0.000 1.114 3 A CA -0.583 51.370 52.037 -0.140 0.000 0.683 3 A CB 0.674 19.652 19.000 -0.037 0.000 1.281 3 A HN 0.636 nan 8.150 nan 0.000 0.416 4 Y N 1.436 121.766 120.300 0.051 0.000 2.452 4 Y HA 0.351 4.902 4.550 0.001 0.000 0.348 4 Y C 1.684 177.620 175.900 0.061 0.000 0.985 4 Y CA -0.113 58.031 58.100 0.074 0.000 1.214 4 Y CB 0.940 39.441 38.460 0.069 0.000 1.136 4 Y HN 0.713 nan 8.280 nan 0.000 0.523 5 R N 1.040 121.692 120.500 0.252 0.000 2.173 5 R HA -0.017 4.323 4.340 0.000 0.000 0.208 5 R C 0.387 176.608 176.300 -0.131 0.000 1.035 5 R CA 0.997 57.130 56.100 0.055 0.000 1.004 5 R CB 0.263 30.594 30.300 0.051 0.000 0.917 5 R HN 0.798 nan 8.270 nan 0.000 0.462 6 H N -1.166 117.977 119.070 0.122 0.000 2.408 6 H HA 0.282 4.838 4.556 -0.000 0.000 0.271 6 H C 0.590 175.963 175.328 0.075 0.000 0.957 6 H CA 0.396 56.498 56.048 0.090 0.000 1.170 6 H CB 0.233 30.047 29.762 0.087 0.000 1.458 6 H HN 0.042 nan 8.280 nan 0.000 0.491 7 A N 2.240 125.183 122.820 0.205 0.000 2.810 7 A HA 0.215 4.535 4.320 0.000 0.000 0.247 7 A C 1.686 179.218 177.584 -0.086 0.000 1.576 7 A CA 0.400 52.429 52.037 -0.013 0.000 1.294 7 A CB -1.392 17.486 19.000 -0.204 0.000 0.976 7 A HN 0.363 nan 8.150 nan 0.000 0.631 8 V N -2.471 117.461 119.914 0.030 0.000 2.548 8 V HA -0.003 4.117 4.120 0.000 0.000 0.249 8 V C 0.547 176.650 176.094 0.014 0.000 1.055 8 V CA 1.444 63.776 62.300 0.054 0.000 1.065 8 V CB -0.531 31.319 31.823 0.045 0.000 0.681 8 V HN 0.582 nan 8.190 nan 0.000 0.462 9 E N 0.918 121.109 120.200 -0.015 0.000 2.437 9 E HA 0.403 4.753 4.350 0.000 0.000 0.238 9 E C -0.365 176.209 176.600 -0.044 0.000 0.969 9 E CA -0.596 55.793 56.400 -0.018 0.000 0.759 9 E CB 1.180 30.878 29.700 -0.002 0.000 1.283 9 E HN 0.409 nan 8.360 nan 0.000 0.416 10 R N 3.499 123.954 120.500 -0.074 0.000 2.560 10 R HA -0.093 4.247 4.340 0.000 0.000 0.296 10 R C 0.080 176.354 176.300 -0.043 0.000 0.873 10 R CA 0.561 56.612 56.100 -0.082 0.000 1.140 10 R CB -0.105 30.154 30.300 -0.068 0.000 0.875 10 R HN 0.547 nan 8.270 nan 0.000 0.419 11 I N -0.464 120.083 120.570 -0.040 0.000 3.100 11 I HA 0.376 4.546 4.170 0.000 0.000 0.312 11 I C -0.281 175.825 176.117 -0.019 0.000 1.063 11 I CA -1.190 60.095 61.300 -0.024 0.000 1.031 11 I CB 1.139 39.125 38.000 -0.024 0.000 1.243 11 I HN 0.365 nan 8.210 nan 0.000 0.483 12 D N 2.013 122.404 120.400 -0.014 0.000 2.433 12 D HA 0.034 4.674 4.640 0.000 0.000 0.274 12 D C 0.580 176.874 176.300 -0.009 0.000 1.344 12 D CA 0.551 54.545 54.000 -0.010 0.000 0.989 12 D CB 0.239 41.034 40.800 -0.009 0.000 1.116 12 D HN 0.676 nan 8.370 nan 0.000 0.533 13 S N 0.738 116.438 115.700 0.001 0.000 2.754 13 S HA 0.044 4.514 4.470 0.000 0.000 0.247 13 S C 1.496 176.112 174.600 0.027 0.000 1.031 13 S CA 0.064 58.272 58.200 0.012 0.000 1.014 13 S CB 0.049 63.263 63.200 0.023 0.000 0.918 13 S HN 0.280 nan 8.310 nan 0.000 0.519 14 S N 1.503 117.214 115.700 0.018 0.000 2.428 14 S HA -0.070 4.400 4.470 0.000 0.000 0.230 14 S C 1.132 175.745 174.600 0.023 0.000 1.014 14 S CA 0.808 59.020 58.200 0.020 0.000 0.957 14 S CB -0.451 62.755 63.200 0.010 0.000 0.784 14 S HN 0.434 nan 8.310 nan 0.000 0.499 15 D N 1.907 122.317 120.400 0.017 0.000 2.224 15 D HA 0.083 4.723 4.640 0.000 0.000 0.205 15 D C 1.524 177.840 176.300 0.027 0.000 0.965 15 D CA 0.725 54.734 54.000 0.015 0.000 0.852 15 D CB -0.202 40.600 40.800 0.003 0.000 0.947 15 D HN 0.430 nan 8.370 nan 0.000 0.494 16 L N 0.366 121.612 121.223 0.037 0.000 2.592 16 L HA 0.260 4.600 4.340 0.000 0.000 0.227 16 L C 0.927 177.898 176.870 0.168 0.000 1.127 16 L CA -0.416 54.461 54.840 0.061 0.000 0.884 16 L CB -0.057 42.013 42.059 0.017 0.000 1.065 16 L HN -0.162 nan 8.230 nan 0.000 0.457 17 A N -0.208 122.689 122.820 0.128 0.000 2.498 17 A HA 0.063 4.383 4.320 0.000 0.000 0.239 17 A C 0.284 177.954 177.584 0.144 0.000 1.068 17 A CA -0.326 51.791 52.037 0.134 0.000 0.766 17 A CB 0.126 19.161 19.000 0.060 0.000 1.003 17 A HN 0.285 nan 8.150 nan 0.000 0.497 18 C N 1.933 121.277 119.300 0.073 0.000 2.642 18 C HA 0.447 4.907 4.460 0.000 0.000 0.420 18 C C 1.778 176.765 174.990 -0.005 0.000 1.349 18 C CA 1.461 60.465 59.018 -0.024 0.000 1.821 18 C CB -1.036 26.548 27.740 -0.260 0.000 2.637 18 C HN 2.065 nan 8.230 nan 0.000 0.605 19 G N 3.606 112.409 108.800 0.005 0.000 2.205 19 G HA2 -0.228 3.732 3.960 0.000 0.000 0.261 19 G HA3 -0.228 3.732 3.960 0.000 0.000 0.261 19 G C 0.470 175.359 174.900 -0.017 0.000 0.980 19 G CA 0.503 45.596 45.100 -0.012 0.000 0.632 19 G HN 0.717 nan 8.290 nan 0.000 0.533 20 V N -0.425 119.487 119.914 -0.003 0.000 2.326 20 V HA 0.112 4.232 4.120 0.000 0.000 0.238 20 V C 2.478 178.561 176.094 -0.018 0.000 1.038 20 V CA 2.034 64.334 62.300 -0.001 0.000 1.032 20 V CB -0.063 31.768 31.823 0.012 0.000 0.675 20 V HN 0.287 nan 8.190 nan 0.000 0.467 21 V N -1.203 118.697 119.914 -0.023 0.000 2.854 21 V HA 0.268 4.388 4.120 0.000 0.000 0.236 21 V C 0.625 176.644 176.094 -0.125 0.000 1.157 21 V CA -0.054 62.214 62.300 -0.055 0.000 1.187 21 V CB 0.019 31.835 31.823 -0.012 0.000 0.949 21 V HN 0.237 nan 8.190 nan 0.000 0.488 22 L N 0.858 122.073 121.223 -0.013 0.000 2.461 22 L HA 0.215 4.555 4.340 0.000 0.000 0.272 22 L C 0.002 176.872 176.870 -0.000 0.000 1.197 22 L CA 0.588 55.471 54.840 0.071 0.000 0.836 22 L CB -0.442 41.767 42.059 0.251 0.000 1.105 22 L HN 0.351 nan 8.230 nan 0.000 0.477 23 H N -0.221 118.927 119.070 0.130 0.000 2.548 23 H HA 0.499 5.055 4.556 -0.000 0.000 0.331 23 H C 0.171 175.549 175.328 0.085 0.000 1.093 23 H CA -0.231 55.872 56.048 0.092 0.000 1.367 23 H CB 1.018 30.821 29.762 0.068 0.000 1.455 23 H HN 0.668 nan 8.280 nan 0.000 0.519 24 S N 1.846 117.632 115.700 0.143 0.000 2.718 24 S HA 0.916 5.386 4.470 0.000 0.000 0.300 24 S C -0.465 174.202 174.600 0.112 0.000 1.117 24 S CA -0.527 57.719 58.200 0.076 0.000 1.002 24 S CB 2.020 65.225 63.200 0.008 0.000 1.092 24 S HN 0.860 nan 8.310 nan 0.000 0.542 25 A N 0.874 123.760 122.820 0.111 0.000 2.566 25 A HA 0.717 5.037 4.320 0.000 0.000 0.297 25 A C -2.423 175.215 177.584 0.089 0.000 1.059 25 A CA -1.379 50.737 52.037 0.132 0.000 0.691 25 A CB 0.747 19.884 19.000 0.228 0.000 1.282 25 A HN 0.596 nan 8.150 nan 0.000 0.401 26 P HA -0.083 nan 4.420 nan 0.000 0.221 26 P C 1.373 178.637 177.300 -0.060 0.000 1.145 26 P CA 1.893 64.987 63.100 -0.010 0.000 0.795 26 P CB 0.123 31.811 31.700 -0.018 0.000 0.775 27 G N -2.227 106.508 108.800 -0.108 0.000 2.551 27 G HA2 -0.052 3.908 3.960 0.000 0.000 0.216 27 G HA3 -0.052 3.908 3.960 0.000 0.000 0.216 27 G C -0.062 174.504 174.900 -0.558 0.000 1.137 27 G CA 0.166 45.060 45.100 -0.344 0.000 0.798 27 G HN 0.239 nan 8.290 nan 0.000 0.536 28 Y N 1.478 121.763 120.300 -0.025 0.000 2.335 28 Y HA 0.450 5.000 4.550 -0.000 0.000 0.338 28 Y C -1.914 173.939 175.900 -0.078 0.000 0.977 28 Y CA -2.760 55.307 58.100 -0.056 0.000 1.114 28 Y CB 1.839 40.294 38.460 -0.008 0.000 1.182 28 Y HN -0.073 nan 8.280 nan 0.000 0.463 29 P HA 0.371 nan 4.420 nan 0.000 0.277 29 P C -0.768 176.540 177.300 0.014 0.000 1.240 29 P CA -0.401 62.689 63.100 -0.017 0.000 0.798 29 P CB 1.358 33.035 31.700 -0.038 0.000 0.979 30 A N 2.207 124.982 122.820 -0.076 0.000 2.304 30 A HA 0.469 4.789 4.320 0.000 0.000 0.271 30 A C -0.652 176.975 177.584 0.072 0.000 1.091 30 A CA -0.406 51.508 52.037 -0.206 0.000 0.812 30 A CB -0.073 18.708 19.000 -0.365 0.000 1.056 30 A HN 0.560 nan 8.150 nan 0.000 0.489 31 F N 1.541 121.568 119.950 0.128 0.000 2.450 31 F HA 0.563 5.090 4.527 -0.000 0.000 0.332 31 F C -2.093 173.843 175.800 0.227 0.000 1.093 31 F CA -2.231 55.895 58.000 0.209 0.000 1.003 31 F CB 1.663 40.815 39.000 0.253 0.000 1.151 31 F HN 0.313 nan 8.300 nan 0.000 0.474 32 P HA 0.035 nan 4.420 nan 0.000 0.266 32 P C 0.717 178.197 177.300 0.299 0.000 1.215 32 P CA 0.076 63.204 63.100 0.047 0.000 0.763 32 P CB 0.883 32.510 31.700 -0.121 0.000 0.806 33 V N 4.256 124.320 119.914 0.250 0.000 2.287 33 V HA -0.272 3.848 4.120 0.000 0.000 0.248 33 V C 2.482 178.684 176.094 0.180 0.000 1.053 33 V CA 1.897 64.325 62.300 0.213 0.000 1.027 33 V CB -0.800 31.099 31.823 0.127 0.000 0.646 33 V HN 0.609 nan 8.190 nan 0.000 0.447 34 R N -0.721 119.845 120.500 0.109 0.000 2.096 34 R HA -0.145 4.195 4.340 0.000 0.000 0.235 34 R C 2.211 178.598 176.300 0.144 0.000 1.127 34 R CA 1.454 57.565 56.100 0.017 0.000 0.968 34 R CB -0.297 29.910 30.300 -0.155 0.000 0.861 34 R HN 0.429 nan 8.270 nan 0.000 0.440 35 L N 0.264 121.653 121.223 0.277 0.000 2.141 35 L HA 0.004 4.344 4.340 0.000 0.000 0.209 35 L C 2.030 179.198 176.870 0.496 0.000 1.094 35 L CA 1.835 56.920 54.840 0.408 0.000 0.763 35 L CB -0.451 41.766 42.059 0.264 0.000 0.908 35 L HN 0.165 nan 8.230 nan 0.000 0.437 36 A N -1.810 121.329 122.820 0.532 0.000 1.872 36 A HA -0.199 4.121 4.320 0.000 0.000 0.214 36 A C 2.394 180.094 177.584 0.193 0.000 1.187 36 A CA 1.920 54.112 52.037 0.258 0.000 0.614 36 A CB -1.260 17.806 19.000 0.110 0.000 0.826 36 A HN 0.433 nan 8.150 nan 0.000 0.442 37 T N -1.131 113.565 114.554 0.238 0.000 3.007 37 T HA -0.116 4.234 4.350 0.000 0.000 0.270 37 T C 1.704 176.546 174.700 0.237 0.000 1.107 37 T CA 1.840 64.138 62.100 0.330 0.000 1.118 37 T CB -0.231 68.863 68.868 0.377 0.000 0.889 37 T HN 0.571 nan 8.240 nan 0.000 0.506 38 E N 0.598 120.926 120.200 0.212 0.000 2.075 38 E HA 0.112 4.462 4.350 0.000 0.000 0.190 38 E C 1.950 178.595 176.600 0.075 0.000 0.969 38 E CA 0.868 57.381 56.400 0.187 0.000 0.815 38 E CB -0.479 29.426 29.700 0.342 0.000 0.776 38 E HN 0.621 nan 8.360 nan 0.000 0.457 39 I N 0.434 121.079 120.570 0.125 0.000 2.361 39 I HA -0.170 4.000 4.170 0.000 0.000 0.251 39 I C 1.988 178.114 176.117 0.014 0.000 1.133 39 I CA 0.838 62.178 61.300 0.066 0.000 1.413 39 I CB -0.264 37.794 38.000 0.096 0.000 1.073 39 I HN 0.149 nan 8.210 nan 0.000 0.424 40 F N 1.644 121.510 119.950 -0.140 0.000 2.118 40 F HA -0.146 4.381 4.527 -0.000 0.000 0.293 40 F C 2.572 178.208 175.800 -0.273 0.000 1.102 40 F CA 1.491 59.363 58.000 -0.213 0.000 1.247 40 F CB -0.516 38.316 39.000 -0.280 0.000 1.017 40 F HN -0.017 nan 8.300 nan 0.000 0.475 41 Q N 0.041 119.569 119.800 -0.453 0.000 2.135 41 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 41 Q C 2.278 177.878 176.000 -0.667 0.000 0.981 41 Q CA 1.729 57.174 55.803 -0.596 0.000 0.856 41 Q CB -0.296 28.185 28.738 -0.429 0.000 0.902 41 Q HN 0.445 nan 8.270 nan 0.000 0.425 42 R N 0.142 120.259 120.500 -0.638 0.000 2.115 42 R HA -0.077 4.263 4.340 0.000 0.000 0.230 42 R C 2.252 178.417 176.300 -0.225 0.000 1.111 42 R CA 1.034 56.910 56.100 -0.373 0.000 0.976 42 R CB -0.270 29.918 30.300 -0.186 0.000 0.870 42 R HN 0.203 nan 8.270 nan 0.000 0.445 43 A N 1.141 123.812 122.820 -0.248 0.000 1.930 43 A HA -0.090 4.230 4.320 0.000 0.000 0.217 43 A C 2.124 179.566 177.584 -0.237 0.000 1.175 43 A CA 0.972 52.890 52.037 -0.198 0.000 0.627 43 A CB -0.416 18.486 19.000 -0.164 0.000 0.815 43 A HN 0.166 nan 8.150 nan 0.000 0.443 44 L N -0.834 120.158 121.223 -0.384 0.000 2.083 44 L HA -0.162 4.178 4.340 0.000 0.000 0.209 44 L C 2.808 179.575 176.870 -0.173 0.000 1.083 44 L CA 0.990 55.631 54.840 -0.332 0.000 0.752 44 L CB -0.444 41.338 42.059 -0.461 0.000 0.899 44 L HN 0.437 nan 8.230 nan 0.000 0.433 45 A N -0.860 121.874 122.820 -0.143 0.000 2.235 45 A HA -0.040 4.280 4.320 0.000 0.000 0.208 45 A C 2.027 179.591 177.584 -0.033 0.000 1.172 45 A CA 0.629 52.637 52.037 -0.049 0.000 0.786 45 A CB -0.241 18.773 19.000 0.023 0.000 0.804 45 A HN 0.240 nan 8.150 nan 0.000 0.479 46 R N -0.854 119.616 120.500 -0.050 0.000 2.397 46 R HA 0.307 4.647 4.340 0.000 0.000 0.241 46 R C -0.255 176.040 176.300 -0.007 0.000 0.914 46 R CA -0.057 56.028 56.100 -0.025 0.000 1.071 46 R CB -0.110 30.172 30.300 -0.031 0.000 1.116 46 R HN 0.416 nan 8.270 nan 0.000 0.524 47 L N 1.833 123.050 121.223 -0.010 0.000 2.371 47 L HA 0.164 4.504 4.340 0.000 0.000 0.272 47 L C -1.030 175.855 176.870 0.024 0.000 1.124 47 L CA -1.616 53.246 54.840 0.037 0.000 0.816 47 L CB 0.471 42.551 42.059 0.034 0.000 1.129 47 L HN -0.172 nan 8.230 nan 0.000 0.448 48 P HA -0.119 nan 4.420 nan 0.000 0.210 48 P C 0.521 177.812 177.300 -0.015 0.000 1.185 48 P CA 0.868 63.969 63.100 0.001 0.000 0.924 48 P CB 0.104 31.792 31.700 -0.020 0.000 0.786 49 G N -1.038 107.744 108.800 -0.030 0.000 2.795 49 G HA2 0.492 4.453 3.960 0.000 0.000 0.267 49 G HA3 0.492 4.453 3.960 0.000 0.000 0.267 49 G C -1.058 173.828 174.900 -0.022 0.000 1.362 49 G CA -0.344 44.738 45.100 -0.030 0.000 1.048 49 G HN 0.231 nan 8.290 nan 0.000 0.547 50 D N -2.181 118.207 120.400 -0.019 0.000 2.585 50 D HA 0.706 5.346 4.640 0.000 0.000 0.254 50 D C 0.299 176.594 176.300 -0.008 0.000 1.067 50 D CA -0.014 53.977 54.000 -0.015 0.000 1.090 50 D CB 1.316 42.108 40.800 -0.013 0.000 1.408 50 D HN 1.603 nan 8.370 nan 0.000 0.554 51 G N -0.978 107.822 108.800 0.000 0.000 2.371 51 G HA2 0.171 4.131 3.960 0.000 0.000 0.663 51 G HA3 0.171 4.131 3.960 0.000 0.000 0.663 51 G C -2.982 171.933 174.900 0.026 0.000 1.311 51 G CA -0.977 44.130 45.100 0.011 0.000 0.985 51 G HN 0.608 nan 8.290 nan 0.000 0.566 52 P HA 0.423 nan 4.420 nan 0.000 0.264 52 P C -0.144 177.192 177.300 0.061 0.000 1.193 52 P CA -0.206 62.926 63.100 0.053 0.000 0.763 52 P CB 1.077 32.802 31.700 0.042 0.000 0.810 53 V N 3.694 123.662 119.914 0.090 0.000 2.581 53 V HA 0.305 4.425 4.120 0.000 0.000 0.303 53 V C 0.394 176.550 176.094 0.103 0.000 1.041 53 V CA -0.349 62.013 62.300 0.103 0.000 0.907 53 V CB 2.056 33.955 31.823 0.127 0.000 0.994 53 V HN 0.465 nan 8.190 nan 0.000 0.442 54 T N 5.752 120.359 114.554 0.088 0.000 2.743 54 T HA 0.510 4.860 4.350 0.000 0.000 0.293 54 T C -0.512 174.248 174.700 0.100 0.000 0.945 54 T CA -0.030 62.110 62.100 0.068 0.000 1.030 54 T CB 0.699 69.587 68.868 0.033 0.000 0.912 54 T HN 0.413 nan 8.240 nan 0.000 0.483 55 L N 4.356 125.641 121.223 0.103 0.000 2.329 55 L HA 0.838 5.178 4.340 0.000 0.000 0.279 55 L C -1.687 175.297 176.870 0.189 0.000 1.014 55 L CA -0.619 54.302 54.840 0.135 0.000 0.814 55 L CB 1.332 43.437 42.059 0.077 0.000 1.257 55 L HN 0.729 nan 8.230 nan 0.000 0.424 56 W N 5.139 126.419 121.300 -0.034 0.000 2.839 56 W HA 0.474 5.134 4.660 0.001 0.000 0.334 56 W C -1.580 174.904 176.519 -0.058 0.000 1.064 56 W CA -0.943 56.374 57.345 -0.046 0.000 1.236 56 W CB 1.532 30.966 29.460 -0.043 0.000 1.405 56 W HN 0.615 nan 8.180 nan 0.000 0.478 57 D N 7.535 127.963 120.400 0.047 0.000 2.462 57 D HA 0.353 4.993 4.640 0.000 0.000 0.245 57 D C -1.774 174.330 176.300 -0.328 0.000 1.122 57 D CA -2.196 51.679 54.000 -0.207 0.000 0.864 57 D CB 2.635 43.376 40.800 -0.098 0.000 1.098 57 D HN 0.134 nan 8.370 nan 0.000 0.541 58 P HA 0.143 nan 4.420 nan 0.000 0.255 58 P C 0.055 177.206 177.300 -0.249 0.000 1.248 58 P CA 0.024 62.794 63.100 -0.550 0.000 0.807 58 P CB 0.108 31.222 31.700 -0.978 0.000 1.150 59 C N 0.664 119.846 119.300 -0.197 0.000 3.414 59 C HA 0.203 4.663 4.460 0.000 0.000 0.208 59 C C 2.013 176.970 174.990 -0.054 0.000 1.422 59 C CA -0.687 58.277 59.018 -0.090 0.000 1.437 59 C CB -1.694 25.999 27.740 -0.078 0.000 1.850 59 C HN 0.405 nan 8.230 nan 0.000 0.481 60 C N -0.066 119.206 119.300 -0.046 0.000 2.491 60 C HA 0.408 4.868 4.460 0.000 0.000 0.277 60 C C 1.996 176.965 174.990 -0.035 0.000 1.455 60 C CA 0.562 59.557 59.018 -0.038 0.000 1.758 60 C CB -1.668 26.059 27.740 -0.021 0.000 1.745 60 C HN 1.078 nan 8.230 nan 0.000 0.558 61 G N 1.872 110.648 108.800 -0.040 0.000 2.660 61 G HA2 -0.402 3.558 3.960 0.000 0.000 0.321 61 G HA3 -0.402 3.558 3.960 0.000 0.000 0.321 61 G C 1.104 175.847 174.900 -0.263 0.000 1.246 61 G CA 2.068 47.101 45.100 -0.112 0.000 1.000 61 G HN 1.516 nan 8.290 nan 0.000 0.550 62 S N 0.874 116.405 115.700 -0.282 0.000 2.603 62 S HA 0.400 4.870 4.470 0.000 0.000 0.220 62 S C 2.217 176.787 174.600 -0.050 0.000 0.967 62 S CA 1.181 59.235 58.200 -0.243 0.000 0.920 62 S CB 0.148 63.241 63.200 -0.178 0.000 0.773 62 S HN 2.778 nan 8.310 nan 0.000 0.529 63 G N 0.700 109.487 108.800 -0.021 0.000 2.189 63 G HA2 -0.440 3.520 3.960 0.000 0.000 0.267 63 G HA3 -0.440 3.520 3.960 0.000 0.000 0.267 63 G C 0.369 175.294 174.900 0.041 0.000 0.975 63 G CA 0.527 45.628 45.100 0.002 0.000 0.644 63 G HN 0.633 nan 8.290 nan 0.000 0.537 64 Y N 0.533 120.829 120.300 -0.007 0.000 2.145 64 Y HA 0.037 4.587 4.550 -0.000 0.000 0.286 64 Y C 2.605 178.507 175.900 0.003 0.000 1.145 64 Y CA 2.512 60.626 58.100 0.024 0.000 1.148 64 Y CB -0.320 38.178 38.460 0.064 0.000 0.981 64 Y HN 0.368 nan 8.280 nan 0.000 0.507 65 L N -0.263 120.966 121.223 0.009 0.000 2.017 65 L HA -0.143 4.197 4.340 0.000 0.000 0.208 65 L C 2.160 178.891 176.870 -0.230 0.000 1.073 65 L CA 1.705 56.453 54.840 -0.152 0.000 0.745 65 L CB -1.173 40.777 42.059 -0.182 0.000 0.894 65 L HN 0.388 nan 8.230 nan 0.000 0.432 66 L N -0.989 120.135 121.223 -0.164 0.000 2.056 66 L HA -0.130 4.210 4.340 0.000 0.000 0.207 66 L C 2.329 179.095 176.870 -0.173 0.000 1.078 66 L CA 2.269 57.012 54.840 -0.161 0.000 0.749 66 L CB -0.968 41.035 42.059 -0.094 0.000 0.901 66 L HN 0.329 nan 8.230 nan 0.000 0.433 67 T N -1.540 112.914 114.554 -0.167 0.000 2.777 67 T HA -0.154 4.196 4.350 0.000 0.000 0.266 67 T C 2.000 176.576 174.700 -0.207 0.000 1.040 67 T CA 1.432 63.441 62.100 -0.151 0.000 1.141 67 T CB -0.348 68.456 68.868 -0.107 0.000 0.868 67 T HN 0.145 nan 8.240 nan 0.000 0.444 68 V N 1.464 121.181 119.914 -0.328 0.000 2.324 68 V HA -0.160 3.960 4.120 0.000 0.000 0.250 68 V C 2.405 178.370 176.094 -0.215 0.000 1.060 68 V CA 1.623 63.726 62.300 -0.328 0.000 1.042 68 V CB -0.485 31.047 31.823 -0.485 0.000 0.650 68 V HN 0.460 nan 8.190 nan 0.000 0.450 69 L N -0.460 120.626 121.223 -0.227 0.000 2.109 69 L HA -0.026 4.314 4.340 0.000 0.000 0.207 69 L C 2.608 179.359 176.870 -0.198 0.000 1.086 69 L CA 1.493 56.195 54.840 -0.230 0.000 0.760 69 L CB -1.119 40.685 42.059 -0.425 0.000 0.910 69 L HN 0.466 nan 8.230 nan 0.000 0.437 70 G N 0.273 108.966 108.800 -0.178 0.000 2.440 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 70 G C 1.612 176.462 174.900 -0.084 0.000 1.154 70 G CA 0.622 45.652 45.100 -0.118 0.000 0.767 70 G HN 0.239 nan 8.290 nan 0.000 0.552 71 L N -0.786 120.378 121.223 -0.098 0.000 2.179 71 L HA 0.145 4.485 4.340 0.000 0.000 0.208 71 L C 2.590 179.399 176.870 -0.101 0.000 1.096 71 L CA 0.109 54.900 54.840 -0.083 0.000 0.779 71 L CB -0.205 41.804 42.059 -0.082 0.000 0.922 71 L HN 0.165 nan 8.230 nan 0.000 0.443 72 L N -1.201 119.933 121.223 -0.150 0.000 2.127 72 L HA -0.044 4.297 4.340 0.000 0.000 0.203 72 L C 1.728 178.378 176.870 -0.365 0.000 1.080 72 L CA 1.627 56.309 54.840 -0.263 0.000 0.768 72 L CB -0.303 41.558 42.059 -0.330 0.000 0.924 72 L HN 0.248 nan 8.230 nan 0.000 0.444 73 H N -1.304 117.740 119.070 -0.043 0.000 2.472 73 H HA 0.198 4.754 4.556 0.000 0.000 0.287 73 H C 1.334 176.676 175.328 0.023 0.000 1.112 73 H CA -0.133 55.934 56.048 0.032 0.000 1.021 73 H CB 0.345 30.163 29.762 0.094 0.000 1.635 73 H HN 0.122 nan 8.280 nan 0.000 0.559 74 R N 2.335 122.866 120.500 0.052 0.000 2.133 74 R HA -0.194 4.146 4.340 0.000 0.000 0.247 74 R C 2.256 178.596 176.300 0.067 0.000 1.151 74 R CA 1.892 58.015 56.100 0.038 0.000 0.971 74 R CB -0.140 30.164 30.300 0.007 0.000 0.866 74 R HN 0.451 nan 8.270 nan 0.000 0.447 75 R N -0.955 119.594 120.500 0.082 0.000 2.115 75 R HA 0.042 4.382 4.340 0.000 0.000 0.230 75 R C 1.208 177.570 176.300 0.102 0.000 1.111 75 R CA 1.670 57.817 56.100 0.078 0.000 0.976 75 R CB -0.338 30.004 30.300 0.070 0.000 0.870 75 R HN 0.104 nan 8.270 nan 0.000 0.445 76 S N 0.820 116.617 115.700 0.163 0.000 2.671 76 S HA 0.268 4.738 4.470 0.000 0.000 0.220 76 S C 0.171 174.878 174.600 0.178 0.000 0.951 76 S CA -0.068 58.236 58.200 0.173 0.000 0.932 76 S CB 0.037 63.378 63.200 0.234 0.000 0.777 76 S HN 0.177 nan 8.310 nan 0.000 0.508 77 L N 1.749 123.052 121.223 0.133 0.000 2.349 77 L HA 0.496 4.836 4.340 0.000 0.000 0.278 77 L C 1.198 178.104 176.870 0.060 0.000 0.996 77 L CA -0.571 54.331 54.840 0.103 0.000 0.825 77 L CB 1.905 44.005 42.059 0.068 0.000 1.243 77 L HN 0.067 nan 8.230 nan 0.000 0.412 78 R N 2.956 123.488 120.500 0.053 0.000 2.080 78 R HA 0.085 4.425 4.340 0.000 0.000 0.222 78 R C 0.096 176.407 176.300 0.018 0.000 1.107 78 R CA 0.859 56.978 56.100 0.032 0.000 0.980 78 R CB 0.526 30.844 30.300 0.029 0.000 0.879 78 R HN 0.807 nan 8.270 nan 0.000 0.439 79 Q N -0.561 119.250 119.800 0.019 0.000 2.702 79 Q HA 0.383 4.723 4.340 0.000 0.000 0.289 79 Q C -1.599 174.404 176.000 0.005 0.000 0.923 79 Q CA -1.066 54.738 55.803 0.003 0.000 0.787 79 Q CB 1.925 30.657 28.738 -0.010 0.000 1.476 79 Q HN 0.025 nan 8.270 nan 0.000 0.402 80 V N -0.477 119.434 119.914 -0.005 0.000 2.680 80 V HA 0.789 4.909 4.120 0.000 0.000 0.309 80 V C -0.842 175.256 176.094 0.007 0.000 1.052 80 V CA -0.801 61.502 62.300 0.004 0.000 0.908 80 V CB 1.754 33.569 31.823 -0.014 0.000 1.001 80 V HN 0.759 nan 8.190 nan 0.000 0.431 81 I N 3.692 124.290 120.570 0.047 0.000 2.378 81 I HA 0.820 4.990 4.170 0.000 0.000 0.291 81 I C 0.380 176.627 176.117 0.218 0.000 0.992 81 I CA -0.557 60.772 61.300 0.049 0.000 1.154 81 I CB 1.285 39.184 38.000 -0.168 0.000 1.315 81 I HN 1.009 nan 8.210 nan 0.000 0.448 82 A N 5.139 128.047 122.820 0.147 0.000 2.342 82 A HA 0.886 5.206 4.320 0.000 0.000 0.323 82 A C -0.242 177.445 177.584 0.172 0.000 1.125 82 A CA -0.384 51.742 52.037 0.149 0.000 0.785 82 A CB 1.397 20.429 19.000 0.054 0.000 1.221 82 A HN 0.836 nan 8.150 nan 0.000 0.463 83 S N 1.162 116.966 115.700 0.175 0.000 2.547 83 S HA 0.811 5.282 4.470 0.000 0.000 0.270 83 S C -1.582 173.058 174.600 0.066 0.000 1.150 83 S CA -0.652 57.640 58.200 0.152 0.000 0.850 83 S CB 2.196 65.576 63.200 0.300 0.000 1.118 83 S HN 0.758 nan 8.310 nan 0.000 0.461 84 D N -0.539 119.894 120.400 0.054 0.000 2.671 84 D HA 0.359 4.999 4.640 0.000 0.000 0.273 84 D C 1.014 177.344 176.300 0.051 0.000 1.264 84 D CA -0.104 53.916 54.000 0.034 0.000 0.788 84 D CB 2.031 42.842 40.800 0.020 0.000 1.324 84 D HN 0.748 nan 8.370 nan 0.000 0.424 85 V N -1.428 118.522 119.914 0.060 0.000 2.446 85 V HA 0.220 4.340 4.120 0.000 0.000 0.244 85 V C 0.644 176.779 176.094 0.069 0.000 1.039 85 V CA 0.848 63.191 62.300 0.072 0.000 1.045 85 V CB -0.237 31.642 31.823 0.094 0.000 0.681 85 V HN 0.331 nan 8.190 nan 0.000 0.459 86 D N 2.487 122.932 120.400 0.075 0.000 2.382 86 D HA 0.248 4.888 4.640 0.000 0.000 0.245 86 D C -1.611 174.722 176.300 0.055 0.000 1.120 86 D CA -1.596 52.450 54.000 0.077 0.000 0.890 86 D CB 1.712 42.577 40.800 0.108 0.000 1.201 86 D HN 0.268 nan 8.370 nan 0.000 0.433 87 P HA 0.033 nan 4.420 nan 0.000 0.245 87 P C 0.754 178.074 177.300 0.033 0.000 1.206 87 P CA 0.245 63.365 63.100 0.034 0.000 0.781 87 P CB 0.435 32.154 31.700 0.032 0.000 0.994 88 A N 2.445 125.301 122.820 0.059 0.000 1.845 88 A HA -0.072 4.248 4.320 0.000 0.000 0.215 88 A C 0.077 177.685 177.584 0.040 0.000 1.195 88 A CA 1.901 53.987 52.037 0.082 0.000 0.616 88 A CB -2.164 16.925 19.000 0.149 0.000 0.832 88 A HN 0.224 nan 8.150 nan 0.000 0.443 89 P HA -0.070 nan 4.420 nan 0.000 0.219 89 P C 1.484 178.666 177.300 -0.196 0.000 1.150 89 P CA 0.775 63.693 63.100 -0.304 0.000 0.814 89 P CB -0.231 31.177 31.700 -0.485 0.000 0.787 90 L N -0.005 121.162 121.223 -0.093 0.000 2.187 90 L HA -0.153 4.187 4.340 0.000 0.000 0.213 90 L C 2.452 179.288 176.870 -0.057 0.000 1.100 90 L CA 1.453 56.256 54.840 -0.063 0.000 0.765 90 L CB -0.943 41.101 42.059 -0.024 0.000 0.904 90 L HN 0.058 nan 8.230 nan 0.000 0.437 91 E N -0.096 120.075 120.200 -0.048 0.000 2.150 91 E HA -0.232 4.118 4.350 0.000 0.000 0.193 91 E C 2.076 178.634 176.600 -0.070 0.000 0.985 91 E CA 0.863 57.238 56.400 -0.043 0.000 0.814 91 E CB -0.012 29.676 29.700 -0.019 0.000 0.752 91 E HN 0.278 nan 8.360 nan 0.000 0.466 92 L N 0.664 121.834 121.223 -0.087 0.000 2.095 92 L HA 0.052 4.392 4.340 0.000 0.000 0.204 92 L C 2.195 179.004 176.870 -0.101 0.000 1.080 92 L CA 1.530 56.309 54.840 -0.102 0.000 0.759 92 L CB -0.522 41.475 42.059 -0.102 0.000 0.914 92 L HN -0.010 nan 8.230 nan 0.000 0.439 93 A N -0.525 122.237 122.820 -0.097 0.000 2.019 93 A HA -0.108 4.212 4.320 0.000 0.000 0.219 93 A C 2.404 179.957 177.584 -0.051 0.000 1.164 93 A CA 1.626 53.625 52.037 -0.063 0.000 0.644 93 A CB -0.955 18.006 19.000 -0.064 0.000 0.805 93 A HN 0.524 nan 8.150 nan 0.000 0.449 94 A N 1.010 123.793 122.820 -0.062 0.000 1.898 94 A HA -0.149 4.171 4.320 0.000 0.000 0.216 94 A C 2.062 179.604 177.584 -0.071 0.000 1.181 94 A CA 1.763 53.767 52.037 -0.054 0.000 0.620 94 A CB -0.456 18.515 19.000 -0.049 0.000 0.819 94 A HN 0.714 nan 8.150 nan 0.000 0.442 95 K N -1.093 119.230 120.400 -0.129 0.000 2.288 95 K HA -0.009 4.311 4.320 0.000 0.000 0.201 95 K C 1.352 177.882 176.600 -0.115 0.000 1.048 95 K CA 1.251 57.415 56.287 -0.205 0.000 0.956 95 K CB -0.193 32.038 32.500 -0.448 0.000 0.746 95 K HN 0.232 nan 8.250 nan 0.000 0.461 96 N N 1.358 120.038 118.700 -0.033 0.000 2.207 96 N HA 0.030 4.770 4.740 0.000 0.000 0.182 96 N C 1.745 177.278 175.510 0.039 0.000 1.020 96 N CA 0.839 53.942 53.050 0.088 0.000 0.858 96 N CB -0.104 38.439 38.487 0.093 0.000 0.991 96 N HN 0.162 nan 8.380 nan 0.000 0.427 97 L N 0.604 121.828 121.223 0.002 0.000 2.265 97 L HA -0.033 4.308 4.340 0.000 0.000 0.215 97 L C 2.117 178.986 176.870 -0.002 0.000 1.117 97 L CA 0.669 55.505 54.840 -0.008 0.000 0.782 97 L CB -0.390 41.660 42.059 -0.015 0.000 0.914 97 L HN 0.091 nan 8.230 nan 0.000 0.441 98 A N 0.029 122.851 122.820 0.002 0.000 2.125 98 A HA -0.093 4.227 4.320 0.000 0.000 0.219 98 A C 2.094 179.692 177.584 0.023 0.000 1.156 98 A CA 1.048 53.090 52.037 0.008 0.000 0.671 98 A CB -0.507 18.496 19.000 0.006 0.000 0.794 98 A HN 0.436 nan 8.150 nan 0.000 0.459 99 L N -0.716 120.528 121.223 0.035 0.000 2.599 99 L HA 0.079 4.419 4.340 0.000 0.000 0.230 99 L C 1.333 178.207 176.870 0.008 0.000 1.141 99 L CA 0.060 54.920 54.840 0.034 0.000 0.877 99 L CB -0.227 41.864 42.059 0.053 0.000 1.009 99 L HN 0.330 nan 8.230 nan 0.000 0.447 100 L N -0.292 120.929 121.223 -0.002 0.000 2.650 100 L HA 0.047 4.387 4.340 0.000 0.000 0.235 100 L C 0.799 177.664 176.870 -0.007 0.000 1.149 100 L CA -0.031 54.801 54.840 -0.012 0.000 0.887 100 L CB -0.461 41.586 42.059 -0.020 0.000 1.021 100 L HN 0.288 nan 8.230 nan 0.000 0.441 101 S N -3.131 112.568 115.700 -0.001 0.000 2.526 101 S HA 0.468 4.938 4.470 0.000 0.000 0.293 101 S C -2.125 172.477 174.600 0.003 0.000 1.092 101 S CA -1.466 56.734 58.200 -0.000 0.000 0.980 101 S CB 2.084 65.284 63.200 0.000 0.000 1.048 101 S HN -0.246 nan 8.310 nan 0.000 0.483 102 P HA -0.145 nan 4.420 nan 0.000 0.217 102 P C 1.418 178.722 177.300 0.007 0.000 1.148 102 P CA 2.064 65.166 63.100 0.003 0.000 0.834 102 P CB -0.076 31.625 31.700 0.002 0.000 0.783 103 A N -0.666 122.158 122.820 0.007 0.000 1.930 103 A HA 0.053 4.373 4.320 0.000 0.000 0.215 103 A C 2.460 180.052 177.584 0.014 0.000 1.176 103 A CA 1.652 53.694 52.037 0.008 0.000 0.632 103 A CB -1.659 17.344 19.000 0.006 0.000 0.819 103 A HN 0.272 nan 8.150 nan 0.000 0.445 104 G N -0.015 108.795 108.800 0.016 0.000 2.418 104 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 104 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 104 G C 1.478 176.399 174.900 0.035 0.000 1.158 104 G CA 0.993 46.110 45.100 0.028 0.000 0.771 104 G HN 0.425 nan 8.290 nan 0.000 0.545 105 L N 0.469 121.707 121.223 0.025 0.000 2.275 105 L HA -0.021 4.319 4.340 0.000 0.000 0.215 105 L C 2.994 179.877 176.870 0.021 0.000 1.119 105 L CA 1.067 55.922 54.840 0.023 0.000 0.790 105 L CB -0.278 41.789 42.059 0.014 0.000 0.919 105 L HN 0.160 nan 8.230 nan 0.000 0.443 106 T N -0.500 114.065 114.554 0.018 0.000 2.896 106 T HA -0.019 4.331 4.350 0.000 0.000 0.263 106 T C 2.017 176.728 174.700 0.018 0.000 1.050 106 T CA 1.082 63.191 62.100 0.015 0.000 1.140 106 T CB 0.016 68.891 68.868 0.011 0.000 0.877 106 T HN 0.408 nan 8.240 nan 0.000 0.457 107 A N 1.699 124.533 122.820 0.023 0.000 1.930 107 A HA -0.038 4.282 4.320 0.000 0.000 0.217 107 A C 2.246 179.852 177.584 0.036 0.000 1.175 107 A CA 1.507 53.560 52.037 0.027 0.000 0.627 107 A CB -0.428 18.590 19.000 0.031 0.000 0.815 107 A HN 0.240 nan 8.150 nan 0.000 0.443 108 R N 0.419 120.946 120.500 0.045 0.000 2.081 108 R HA -0.122 4.218 4.340 0.000 0.000 0.235 108 R C 2.043 178.361 176.300 0.031 0.000 1.131 108 R CA 2.060 58.188 56.100 0.047 0.000 0.960 108 R CB -0.683 29.643 30.300 0.045 0.000 0.856 108 R HN 0.700 nan 8.270 nan 0.000 0.436 109 E N -0.426 119.789 120.200 0.025 0.000 2.058 109 E HA -0.207 4.143 4.350 0.000 0.000 0.194 109 E C 1.735 178.346 176.600 0.019 0.000 0.997 109 E CA 1.525 57.939 56.400 0.022 0.000 0.801 109 E CB -0.172 29.539 29.700 0.018 0.000 0.746 109 E HN 0.282 nan 8.360 nan 0.000 0.450 110 L N 1.278 122.509 121.223 0.014 0.000 2.217 110 L HA -0.075 4.265 4.340 0.000 0.000 0.211 110 L C 2.157 179.026 176.870 -0.002 0.000 1.107 110 L CA 1.868 56.711 54.840 0.005 0.000 0.783 110 L CB -0.361 41.700 42.059 0.003 0.000 0.919 110 L HN 0.169 nan 8.230 nan 0.000 0.442 111 E N -0.701 119.503 120.200 0.007 0.000 2.077 111 E HA -0.234 4.116 4.350 0.000 0.000 0.193 111 E C 1.942 178.531 176.600 -0.018 0.000 0.989 111 E CA 0.731 57.131 56.400 0.001 0.000 0.800 111 E CB 0.031 29.747 29.700 0.027 0.000 0.746 111 E HN 0.346 nan 8.360 nan 0.000 0.452 112 R N 0.486 120.990 120.500 0.007 0.000 2.115 112 R HA -0.004 4.336 4.340 0.000 0.000 0.230 112 R C 2.288 178.588 176.300 -0.000 0.000 1.111 112 R CA 0.911 57.026 56.100 0.025 0.000 0.976 112 R CB -0.515 29.837 30.300 0.086 0.000 0.870 112 R HN 0.269 nan 8.270 nan 0.000 0.445 113 R N 0.381 120.880 120.500 -0.003 0.000 2.148 113 R HA -0.043 4.297 4.340 0.000 0.000 0.223 113 R C 1.889 178.160 176.300 -0.049 0.000 1.088 113 R CA 0.973 57.068 56.100 -0.008 0.000 0.985 113 R CB 0.008 30.307 30.300 -0.002 0.000 0.880 113 R HN 0.363 nan 8.270 nan 0.000 0.451 114 E N 0.606 120.761 120.200 -0.075 0.000 2.112 114 E HA -0.150 4.200 4.350 0.000 0.000 0.190 114 E C 1.985 178.466 176.600 -0.198 0.000 0.979 114 E CA 0.821 57.153 56.400 -0.114 0.000 0.814 114 E CB 0.131 29.773 29.700 -0.096 0.000 0.762 114 E HN 0.336 nan 8.360 nan 0.000 0.460 115 Q N 0.214 119.868 119.800 -0.243 0.000 2.119 115 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 115 Q C 2.303 178.056 176.000 -0.412 0.000 0.972 115 Q CA 1.292 56.845 55.803 -0.416 0.000 0.847 115 Q CB -0.086 28.238 28.738 -0.691 0.000 0.903 115 Q HN 0.100 nan 8.270 nan 0.000 0.433 116 S N 0.354 115.928 115.700 -0.210 0.000 2.368 116 S HA -0.185 4.285 4.470 0.000 0.000 0.225 116 S C 1.750 176.357 174.600 0.011 0.000 1.030 116 S CA 1.087 59.325 58.200 0.063 0.000 0.999 116 S CB 0.008 63.276 63.200 0.115 0.000 0.844 116 S HN 0.251 nan 8.310 nan 0.000 0.459 117 E N 1.182 121.337 120.200 -0.075 0.000 2.028 117 E HA -0.060 4.290 4.350 0.000 0.000 0.191 117 E C 2.279 178.786 176.600 -0.156 0.000 0.988 117 E CA 0.786 57.135 56.400 -0.086 0.000 0.799 117 E CB -0.564 29.081 29.700 -0.092 0.000 0.755 117 E HN 0.548 nan 8.360 nan 0.000 0.447 118 R N -0.636 119.673 120.500 -0.318 0.000 2.091 118 R HA -0.136 4.204 4.340 0.000 0.000 0.238 118 R C 1.604 177.579 176.300 -0.542 0.000 1.136 118 R CA 1.544 57.301 56.100 -0.571 0.000 0.959 118 R CB -0.047 29.644 30.300 -1.014 0.000 0.856 118 R HN 0.120 nan 8.270 nan 0.000 0.437 119 F N -2.057 117.890 119.950 -0.004 0.000 2.727 119 F HA 0.363 4.890 4.527 0.000 0.000 0.302 119 F C 1.562 177.432 175.800 0.117 0.000 1.107 119 F CA 0.366 58.411 58.000 0.075 0.000 1.277 119 F CB 0.463 39.558 39.000 0.159 0.000 1.079 119 F HN 0.236 nan 8.300 nan 0.000 0.594 120 G N 1.132 110.080 108.800 0.247 0.000 2.175 120 G HA2 -0.376 3.584 3.960 0.000 0.000 0.265 120 G HA3 -0.376 3.584 3.960 0.000 0.000 0.265 120 G C 0.568 175.592 174.900 0.206 0.000 0.979 120 G CA 0.458 45.669 45.100 0.184 0.000 0.663 120 G HN 0.360 nan 8.290 nan 0.000 0.533 121 K N 0.842 121.434 120.400 0.320 0.000 2.379 121 K HA 0.334 4.654 4.320 0.000 0.000 0.284 121 K C -0.923 175.731 176.600 0.089 0.000 1.044 121 K CA -1.286 55.087 56.287 0.142 0.000 0.974 121 K CB 0.952 33.441 32.500 -0.018 0.000 0.962 121 K HN -0.008 nan 8.250 nan 0.000 0.474 122 P HA -0.156 nan 4.420 nan 0.000 0.220 122 P C 0.931 178.215 177.300 -0.026 0.000 1.148 122 P CA 0.993 64.101 63.100 0.013 0.000 0.803 122 P CB 0.198 31.898 31.700 -0.001 0.000 0.782 123 S N -1.992 113.629 115.700 -0.132 0.000 2.419 123 S HA -0.213 4.257 4.470 0.000 0.000 0.233 123 S C 1.807 176.331 174.600 -0.125 0.000 1.016 123 S CA 0.897 58.995 58.200 -0.170 0.000 0.974 123 S CB -1.649 61.384 63.200 -0.279 0.000 0.786 123 S HN 0.059 nan 8.310 nan 0.000 0.492 124 Y N 1.682 122.002 120.300 0.033 0.000 2.224 124 Y HA 0.133 4.683 4.550 0.000 0.000 0.289 124 Y C 2.257 178.174 175.900 0.029 0.000 1.146 124 Y CA 0.329 58.453 58.100 0.040 0.000 1.182 124 Y CB -0.622 37.882 38.460 0.073 0.000 0.983 124 Y HN 0.249 nan 8.280 nan 0.000 0.524 125 L N -0.580 120.745 121.223 0.170 0.000 2.131 125 L HA -0.147 4.193 4.340 0.000 0.000 0.206 125 L C 2.196 179.104 176.870 0.062 0.000 1.087 125 L CA 1.103 56.003 54.840 0.100 0.000 0.767 125 L CB -0.329 41.775 42.059 0.075 0.000 0.917 125 L HN 0.212 nan 8.230 nan 0.000 0.441 126 E N 0.076 120.301 120.200 0.042 0.000 2.077 126 E HA -0.235 4.115 4.350 0.000 0.000 0.193 126 E C 2.259 178.876 176.600 0.029 0.000 0.989 126 E CA 1.173 57.586 56.400 0.022 0.000 0.800 126 E CB -0.122 29.579 29.700 0.002 0.000 0.746 126 E HN 0.498 nan 8.360 nan 0.000 0.452 127 A N 1.429 124.276 122.820 0.044 0.000 1.877 127 A HA -0.144 4.176 4.320 0.000 0.000 0.216 127 A C 2.388 180.000 177.584 0.048 0.000 1.186 127 A CA 1.764 53.830 52.037 0.049 0.000 0.620 127 A CB -0.666 18.384 19.000 0.083 0.000 0.822 127 A HN 0.305 nan 8.150 nan 0.000 0.443 128 A N 0.302 123.159 122.820 0.061 0.000 1.902 128 A HA -0.205 4.115 4.320 0.000 0.000 0.217 128 A C 2.213 179.816 177.584 0.031 0.000 1.181 128 A CA 1.769 53.834 52.037 0.047 0.000 0.623 128 A CB -0.690 18.341 19.000 0.052 0.000 0.818 128 A HN 0.802 nan 8.150 nan 0.000 0.443 129 Q N -0.751 119.067 119.800 0.029 0.000 2.172 129 Q HA 0.075 4.415 4.340 0.000 0.000 0.200 129 Q C 2.033 178.042 176.000 0.015 0.000 0.964 129 Q CA 1.354 57.169 55.803 0.019 0.000 0.855 129 Q CB -0.531 28.217 28.738 0.017 0.000 0.918 129 Q HN 0.460 nan 8.270 nan 0.000 0.444 130 A N 1.832 124.662 122.820 0.016 0.000 1.877 130 A HA -0.060 4.260 4.320 0.000 0.000 0.216 130 A C 2.469 180.058 177.584 0.008 0.000 1.186 130 A CA 1.817 53.861 52.037 0.011 0.000 0.620 130 A CB -1.048 17.959 19.000 0.012 0.000 0.822 130 A HN 0.562 nan 8.150 nan 0.000 0.443 131 A N -0.379 122.448 122.820 0.012 0.000 1.902 131 A HA -0.178 4.142 4.320 0.000 0.000 0.217 131 A C 2.265 179.854 177.584 0.008 0.000 1.181 131 A CA 1.778 53.821 52.037 0.010 0.000 0.623 131 A CB -0.530 18.479 19.000 0.015 0.000 0.818 131 A HN 0.567 nan 8.150 nan 0.000 0.443 132 R N -0.577 119.929 120.500 0.010 0.000 2.091 132 R HA -0.125 4.215 4.340 0.000 0.000 0.238 132 R C 2.399 178.701 176.300 0.004 0.000 1.136 132 R CA 1.562 57.666 56.100 0.007 0.000 0.959 132 R CB -0.264 30.041 30.300 0.009 0.000 0.856 132 R HN 0.497 nan 8.270 nan 0.000 0.437 133 R N 0.164 120.665 120.500 0.003 0.000 2.075 133 R HA -0.069 4.271 4.340 0.000 0.000 0.232 133 R C 2.412 178.709 176.300 -0.006 0.000 1.126 133 R CA 1.394 57.493 56.100 -0.001 0.000 0.963 133 R CB -0.291 30.009 30.300 -0.001 0.000 0.858 133 R HN 0.281 nan 8.270 nan 0.000 0.435 134 L N 0.089 121.308 121.223 -0.006 0.000 2.093 134 L HA -0.158 4.182 4.340 0.000 0.000 0.208 134 L C 2.714 179.577 176.870 -0.010 0.000 1.085 134 L CA 1.272 56.105 54.840 -0.012 0.000 0.755 134 L CB -0.362 41.689 42.059 -0.012 0.000 0.904 134 L HN 0.181 nan 8.230 nan 0.000 0.435 135 R N 0.533 121.031 120.500 -0.004 0.000 2.090 135 R HA -0.138 4.202 4.340 0.000 0.000 0.228 135 R C 1.947 178.245 176.300 -0.003 0.000 1.110 135 R CA 1.283 57.382 56.100 -0.002 0.000 0.973 135 R CB -0.078 30.223 30.300 0.002 0.000 0.869 135 R HN 0.357 nan 8.270 nan 0.000 0.440 136 E N 0.135 120.334 120.200 -0.003 0.000 2.072 136 E HA -0.158 4.192 4.350 0.000 0.000 0.190 136 E C 2.109 178.706 176.600 -0.005 0.000 0.982 136 E CA 0.857 57.255 56.400 -0.003 0.000 0.803 136 E CB -0.083 29.616 29.700 -0.002 0.000 0.755 136 E HN 0.294 nan 8.360 nan 0.000 0.453 137 R N 0.753 121.248 120.500 -0.009 0.000 2.081 137 R HA -0.150 4.190 4.340 0.000 0.000 0.235 137 R C 2.433 178.725 176.300 -0.012 0.000 1.131 137 R CA 0.847 56.940 56.100 -0.012 0.000 0.960 137 R CB -0.218 30.070 30.300 -0.020 0.000 0.856 137 R HN 0.125 nan 8.270 nan 0.000 0.436 138 L N 0.639 121.854 121.223 -0.013 0.000 2.012 138 L HA -0.166 4.174 4.340 0.000 0.000 0.210 138 L C 2.003 178.870 176.870 -0.005 0.000 1.073 138 L CA 2.100 56.933 54.840 -0.011 0.000 0.748 138 L CB -0.748 41.304 42.059 -0.011 0.000 0.891 138 L HN 0.128 nan 8.230 nan 0.000 0.431 139 T N -0.269 114.282 114.554 -0.004 0.000 2.746 139 T HA -0.130 4.220 4.350 0.000 0.000 0.267 139 T C 1.808 176.508 174.700 0.000 0.000 1.039 139 T CA 1.302 63.401 62.100 -0.001 0.000 1.142 139 T CB -0.468 68.400 68.868 -0.001 0.000 0.866 139 T HN 0.524 nan 8.240 nan 0.000 0.444 140 A N 0.980 123.800 122.820 -0.000 0.000 2.066 140 A HA 0.013 4.333 4.320 0.000 0.000 0.218 140 A C 1.952 179.538 177.584 0.004 0.000 1.157 140 A CA 0.995 53.033 52.037 0.001 0.000 0.670 140 A CB -0.244 18.757 19.000 0.000 0.000 0.804 140 A HN 0.512 nan 8.150 nan 0.000 0.453 141 E N -2.019 118.183 120.200 0.003 0.000 2.481 141 E HA 0.278 4.628 4.350 0.000 0.000 0.198 141 E C 1.017 177.624 176.600 0.012 0.000 1.027 141 E CA 0.348 56.754 56.400 0.009 0.000 0.900 141 E CB 0.331 30.035 29.700 0.007 0.000 0.993 141 E HN 0.640 nan 8.360 nan 0.000 0.482 142 G N -0.179 108.625 108.800 0.008 0.000 3.246 142 G HA2 0.023 3.983 3.960 0.000 0.000 0.218 142 G HA3 0.023 3.983 3.960 0.000 0.000 0.218 142 G C 0.623 175.525 174.900 0.004 0.000 0.978 142 G CA -0.219 44.886 45.100 0.008 0.000 0.825 142 G HN 0.574 nan 8.290 nan 0.000 0.546 143 G N 0.278 109.079 108.800 0.002 0.000 2.584 143 G HA2 0.328 4.288 3.960 0.000 0.000 0.229 143 G HA3 0.328 4.288 3.960 0.000 0.000 0.229 143 G C 0.657 175.557 174.900 -0.001 0.000 1.320 143 G CA 1.048 46.148 45.100 0.000 0.000 0.891 143 G HN 2.053 nan 8.290 nan 0.000 0.573 144 A N -0.727 122.092 122.820 -0.002 0.000 2.584 144 A HA 0.441 4.761 4.320 0.000 0.000 0.239 144 A C 0.397 177.979 177.584 -0.004 0.000 1.043 144 A CA 1.226 53.261 52.037 -0.003 0.000 0.756 144 A CB 0.337 19.335 19.000 -0.003 0.000 0.963 144 A HN 2.226 nan 8.150 nan 0.000 0.511 145 L N 5.791 127.010 121.223 -0.007 0.000 2.265 145 L HA 0.556 4.896 4.340 0.000 0.000 0.289 145 L C -2.371 174.494 176.870 -0.010 0.000 1.033 145 L CA -2.144 52.692 54.840 -0.007 0.000 0.814 145 L CB 0.939 42.991 42.059 -0.012 0.000 1.203 145 L HN 0.370 nan 8.230 nan 0.000 0.423 146 P HA 0.146 nan 4.420 nan 0.000 0.261 146 P C -1.017 176.274 177.300 -0.016 0.000 1.183 146 P CA -0.053 63.040 63.100 -0.012 0.000 0.761 146 P CB 0.158 31.850 31.700 -0.012 0.000 0.785 147 C N 1.544 120.833 119.300 -0.018 0.000 3.090 147 C HA 0.946 5.406 4.460 0.000 0.000 0.305 147 C C -0.839 174.137 174.990 -0.022 0.000 1.292 147 C CA -1.074 57.933 59.018 -0.019 0.000 1.482 147 C CB 1.297 29.027 27.740 -0.016 0.000 1.897 147 C HN 0.644 nan 8.230 nan 0.000 0.469 148 A N 1.839 124.645 122.820 -0.025 0.000 2.422 148 A HA 0.859 5.179 4.320 0.000 0.000 0.302 148 A C -1.266 176.311 177.584 -0.012 0.000 1.041 148 A CA -0.430 51.590 52.037 -0.027 0.000 0.708 148 A CB 1.224 20.195 19.000 -0.048 0.000 1.257 148 A HN 1.512 nan 8.150 nan 0.000 0.414 149 I N 1.534 122.101 120.570 -0.006 0.000 2.465 149 I HA 0.743 4.913 4.170 0.000 0.000 0.291 149 I C -0.520 175.602 176.117 0.009 0.000 1.014 149 I CA -0.595 60.711 61.300 0.009 0.000 1.093 149 I CB 1.295 39.297 38.000 0.003 0.000 1.267 149 I HN 0.839 nan 8.210 nan 0.000 0.431 150 R N 3.591 124.107 120.500 0.027 0.000 2.739 150 R HA 0.473 4.813 4.340 0.000 0.000 0.271 150 R C -1.185 175.142 176.300 0.045 0.000 1.010 150 R CA -0.880 55.236 56.100 0.027 0.000 0.897 150 R CB 2.398 32.708 30.300 0.017 0.000 1.236 150 R HN 0.491 nan 8.270 nan 0.000 0.466 151 T N 1.018 115.595 114.554 0.038 0.000 2.889 151 T HA 0.670 5.020 4.350 0.000 0.000 0.291 151 T C -0.594 174.141 174.700 0.059 0.000 0.995 151 T CA -0.288 61.840 62.100 0.047 0.000 1.092 151 T CB 1.369 70.259 68.868 0.037 0.000 0.954 151 T HN 0.670 nan 8.240 nan 0.000 0.506 152 A N 2.234 125.096 122.820 0.071 0.000 2.585 152 A HA 0.481 4.801 4.320 0.000 0.000 0.299 152 A C -1.462 176.170 177.584 0.080 0.000 1.047 152 A CA -0.972 51.113 52.037 0.080 0.000 0.723 152 A CB 0.932 19.994 19.000 0.103 0.000 1.275 152 A HN 0.707 nan 8.150 nan 0.000 0.408 153 D N 1.281 121.730 120.400 0.081 0.000 2.312 153 D HA 0.327 4.967 4.640 0.000 0.000 0.252 153 D C 0.898 177.232 176.300 0.057 0.000 1.150 153 D CA 0.554 54.609 54.000 0.093 0.000 0.870 153 D CB 1.742 42.614 40.800 0.119 0.000 1.153 153 D HN 0.491 nan 8.370 nan 0.000 0.457 154 V N 4.370 124.268 119.914 -0.026 0.000 2.871 154 V HA -0.039 4.081 4.120 0.000 0.000 0.256 154 V C 1.105 176.996 176.094 -0.337 0.000 1.082 154 V CA 1.244 63.411 62.300 -0.221 0.000 1.105 154 V CB -0.564 31.013 31.823 -0.410 0.000 0.713 154 V HN 0.572 nan 8.190 nan 0.000 0.473 155 F N -0.026 119.927 119.950 0.005 0.000 2.776 155 F HA 0.277 4.804 4.527 -0.000 0.000 0.300 155 F C 0.914 176.724 175.800 0.017 0.000 1.116 155 F CA 0.164 58.167 58.000 0.006 0.000 1.375 155 F CB 0.082 39.084 39.000 0.002 0.000 1.109 155 F HN 0.201 nan 8.300 nan 0.000 0.585 156 D N 1.511 122.003 120.400 0.152 0.000 2.485 156 D HA 0.183 4.823 4.640 0.000 0.000 0.221 156 D C -1.735 174.610 176.300 0.074 0.000 1.112 156 D CA -2.475 51.589 54.000 0.105 0.000 0.911 156 D CB 0.938 41.795 40.800 0.095 0.000 1.019 156 D HN -0.113 nan 8.370 nan 0.000 0.516 157 P HA -0.121 nan 4.420 nan 0.000 0.225 157 P C 1.316 178.648 177.300 0.053 0.000 1.148 157 P CA 0.357 63.491 63.100 0.056 0.000 0.779 157 P CB 0.395 32.124 31.700 0.047 0.000 0.780 158 R N 0.143 120.672 120.500 0.048 0.000 2.092 158 R HA 0.049 4.389 4.340 0.000 0.000 0.231 158 R C 2.245 178.567 176.300 0.038 0.000 1.119 158 R CA 1.414 57.537 56.100 0.038 0.000 0.970 158 R CB -1.362 28.958 30.300 0.034 0.000 0.864 158 R HN 0.161 nan 8.270 nan 0.000 0.440 159 A N 0.942 123.791 122.820 0.049 0.000 1.969 159 A HA -0.052 4.268 4.320 0.000 0.000 0.218 159 A C 2.313 179.932 177.584 0.059 0.000 1.169 159 A CA 0.759 52.827 52.037 0.052 0.000 0.635 159 A CB -0.407 18.630 19.000 0.063 0.000 0.810 159 A HN 0.177 nan 8.150 nan 0.000 0.445 160 L N 0.537 121.810 121.223 0.082 0.000 2.042 160 L HA -0.224 4.116 4.340 0.000 0.000 0.210 160 L C 3.053 179.932 176.870 0.015 0.000 1.076 160 L CA 1.635 56.546 54.840 0.118 0.000 0.749 160 L CB -0.721 41.448 42.059 0.184 0.000 0.893 160 L HN 0.627 nan 8.230 nan 0.000 0.432 161 S N 0.388 116.090 115.700 0.003 0.000 2.374 161 S HA -0.266 4.204 4.470 0.000 0.000 0.227 161 S C 2.168 176.734 174.600 -0.057 0.000 1.037 161 S CA 1.118 59.297 58.200 -0.035 0.000 1.024 161 S CB -0.598 62.593 63.200 -0.016 0.000 0.861 161 S HN 0.391 nan 8.310 nan 0.000 0.456 162 A N 1.606 124.408 122.820 -0.031 0.000 1.902 162 A HA 0.067 4.387 4.320 0.000 0.000 0.217 162 A C 2.467 180.015 177.584 -0.061 0.000 1.181 162 A CA 1.681 53.697 52.037 -0.034 0.000 0.623 162 A CB -1.179 17.817 19.000 -0.007 0.000 0.818 162 A HN 0.484 nan 8.150 nan 0.000 0.443 163 V N 0.016 119.891 119.914 -0.065 0.000 2.255 163 V HA -0.235 3.885 4.120 0.000 0.000 0.247 163 V C 2.448 178.402 176.094 -0.234 0.000 1.051 163 V CA 1.801 64.038 62.300 -0.105 0.000 1.018 163 V CB -0.853 30.946 31.823 -0.039 0.000 0.641 163 V HN 0.463 nan 8.190 nan 0.000 0.445 164 L N 0.138 121.157 121.223 -0.340 0.000 2.191 164 L HA 0.083 4.423 4.340 0.000 0.000 0.212 164 L C 1.711 178.444 176.870 -0.229 0.000 1.103 164 L CA 1.344 55.944 54.840 -0.400 0.000 0.769 164 L CB -1.823 39.985 42.059 -0.418 0.000 0.908 164 L HN 0.538 nan 8.230 nan 0.000 0.438 165 A N -0.643 122.084 122.820 -0.156 0.000 2.560 165 A HA -0.011 4.309 4.320 0.000 0.000 0.299 165 A C 1.611 179.139 177.584 -0.094 0.000 1.484 165 A CA 1.393 53.367 52.037 -0.104 0.000 0.749 165 A CB -1.757 17.189 19.000 -0.091 0.000 1.072 165 A HN 1.127 nan 8.150 nan 0.000 0.426 166 G N -2.121 106.623 108.800 -0.094 0.000 2.358 166 G HA2 -0.122 3.838 3.960 0.000 0.000 0.224 166 G HA3 -0.122 3.838 3.960 0.000 0.000 0.224 166 G C 0.738 175.587 174.900 -0.084 0.000 1.073 166 G CA 0.512 45.567 45.100 -0.074 0.000 0.635 166 G HN 2.000 nan 8.290 nan 0.000 0.509 167 S N 0.670 116.302 115.700 -0.113 0.000 2.576 167 S HA 0.513 4.983 4.470 0.000 0.000 0.272 167 S C 0.506 175.033 174.600 -0.121 0.000 1.352 167 S CA 0.622 58.754 58.200 -0.114 0.000 1.021 167 S CB 1.518 64.631 63.200 -0.145 0.000 0.887 167 S HN 1.772 nan 8.310 nan 0.000 0.542 168 A N 2.834 125.609 122.820 -0.075 0.000 2.893 168 A HA 0.574 4.894 4.320 0.000 0.000 0.333 168 A C -2.805 174.773 177.584 -0.010 0.000 1.152 168 A CA -1.653 50.359 52.037 -0.042 0.000 0.782 168 A CB 0.071 19.075 19.000 0.008 0.000 1.108 168 A HN 0.480 nan 8.150 nan 0.000 0.469 169 P HA 0.033 nan 4.420 nan 0.000 0.265 169 P C 0.017 177.335 177.300 0.029 0.000 1.187 169 P CA 0.300 63.419 63.100 0.033 0.000 0.766 169 P CB 0.897 32.672 31.700 0.125 0.000 0.820 170 D N 0.659 121.086 120.400 0.046 0.000 2.323 170 D HA 0.034 4.674 4.640 0.000 0.000 0.218 170 D C 0.218 176.495 176.300 -0.038 0.000 0.973 170 D CA 0.952 54.943 54.000 -0.014 0.000 0.890 170 D CB 0.439 41.326 40.800 0.145 0.000 1.011 170 D HN 0.116 nan 8.370 nan 0.000 0.499 171 V N 1.860 121.803 119.914 0.049 0.000 2.540 171 V HA 0.315 4.435 4.120 0.000 0.000 0.302 171 V C -0.081 176.067 176.094 0.090 0.000 1.035 171 V CA -0.780 61.553 62.300 0.055 0.000 0.873 171 V CB 2.706 34.595 31.823 0.110 0.000 0.992 171 V HN -0.218 nan 8.190 nan 0.000 0.428 172 V N 5.955 125.889 119.914 0.033 0.000 2.459 172 V HA 0.600 4.720 4.120 0.000 0.000 0.295 172 V C -0.459 175.594 176.094 -0.067 0.000 1.029 172 V CA -0.512 61.775 62.300 -0.022 0.000 0.874 172 V CB 1.788 33.549 31.823 -0.103 0.000 0.985 172 V HN 0.711 nan 8.190 nan 0.000 0.438 173 L N 4.061 125.224 121.223 -0.099 0.000 2.464 173 L HA 0.826 5.166 4.340 0.000 0.000 0.266 173 L C -0.805 175.967 176.870 -0.162 0.000 0.965 173 L CA 0.210 54.987 54.840 -0.105 0.000 0.833 173 L CB 2.402 44.422 42.059 -0.066 0.000 1.296 173 L HN 0.767 nan 8.230 nan 0.000 0.405 174 T N 1.584 116.045 114.554 -0.155 0.000 3.047 174 T HA 0.223 4.573 4.350 0.000 0.000 0.340 174 T C -1.939 172.706 174.700 -0.093 0.000 1.421 174 T CA -0.526 61.483 62.100 -0.152 0.000 1.090 174 T CB 1.629 70.380 68.868 -0.196 0.000 1.292 174 T HN 0.600 nan 8.240 nan 0.000 0.480 175 D N 2.993 123.364 120.400 -0.047 0.000 2.280 175 D HA 0.403 5.043 4.640 0.000 0.000 0.243 175 D C 0.116 176.431 176.300 0.025 0.000 1.129 175 D CA -0.257 53.774 54.000 0.053 0.000 0.848 175 D CB 0.570 41.478 40.800 0.180 0.000 1.107 175 D HN 0.455 nan 8.370 nan 0.000 0.471 176 L N 5.871 127.087 121.223 -0.011 0.000 2.490 176 L HA 0.208 4.548 4.340 0.000 0.000 0.274 176 L C -1.567 175.290 176.870 -0.023 0.000 1.201 176 L CA -1.220 53.598 54.840 -0.037 0.000 0.869 176 L CB 0.255 42.271 42.059 -0.072 0.000 1.123 176 L HN 0.333 nan 8.230 nan 0.000 0.484 177 P HA -0.007 nan 4.420 nan 0.000 0.274 177 P C -0.259 177.049 177.300 0.012 0.000 1.231 177 P CA -0.158 63.008 63.100 0.109 0.000 0.790 177 P CB 0.529 32.298 31.700 0.115 0.000 0.951 178 Y N 0.525 120.691 120.300 -0.224 0.000 2.457 178 Y HA 0.044 4.595 4.550 0.001 0.000 0.292 178 Y C 2.683 178.374 175.900 -0.348 0.000 1.125 178 Y CA 1.633 59.446 58.100 -0.478 0.000 1.254 178 Y CB -1.175 36.672 38.460 -1.020 0.000 1.012 178 Y HN 0.462 nan 8.280 nan 0.000 0.555 179 G N -0.382 108.426 108.800 0.014 0.000 2.484 179 G HA2 -0.136 3.824 3.960 0.000 0.000 0.218 179 G HA3 -0.136 3.824 3.960 0.000 0.000 0.218 179 G C 1.502 176.427 174.900 0.042 0.000 1.130 179 G CA 0.525 45.676 45.100 0.084 0.000 0.784 179 G HN 0.223 nan 8.290 nan 0.000 0.543 180 E N 0.448 120.655 120.200 0.011 0.000 2.371 180 E HA 0.054 4.404 4.350 0.000 0.000 0.194 180 E C 1.120 177.685 176.600 -0.058 0.000 1.012 180 E CA -0.033 56.365 56.400 -0.003 0.000 0.860 180 E CB 0.155 29.880 29.700 0.042 0.000 0.811 180 E HN 0.410 nan 8.360 nan 0.000 0.502 181 R N 0.585 121.015 120.500 -0.116 0.000 2.643 181 R HA 0.103 4.443 4.340 0.000 0.000 0.270 181 R C 1.418 177.629 176.300 -0.148 0.000 1.061 181 R CA 0.141 56.130 56.100 -0.185 0.000 1.107 181 R CB 0.352 30.472 30.300 -0.300 0.000 0.999 181 R HN -0.090 nan 8.270 nan 0.000 0.460 182 T N 1.579 115.991 114.554 -0.237 0.000 2.720 182 T HA -0.114 4.236 4.350 0.000 0.000 0.268 182 T C 0.610 175.286 174.700 -0.040 0.000 1.037 182 T CA 1.406 63.399 62.100 -0.179 0.000 1.144 182 T CB -0.237 68.469 68.868 -0.269 0.000 0.864 182 T HN 0.615 nan 8.240 nan 0.000 0.444 183 H N -3.046 116.048 119.070 0.040 0.000 3.048 183 H HA 0.182 4.738 4.556 -0.001 0.000 0.296 183 H C 0.503 175.919 175.328 0.147 0.000 1.508 183 H CA -1.261 54.851 56.048 0.106 0.000 1.250 183 H CB 0.230 30.051 29.762 0.098 0.000 1.896 183 H HN 0.031 nan 8.280 nan 0.000 0.604 184 W N 1.618 123.013 121.300 0.159 0.000 2.425 184 W HA -0.081 4.579 4.660 -0.000 0.000 0.277 184 W C 0.406 176.991 176.519 0.110 0.000 1.231 184 W CA 1.790 59.212 57.345 0.129 0.000 1.248 184 W CB 0.541 30.075 29.460 0.123 0.000 1.117 184 W HN 0.678 nan 8.180 nan 0.000 0.568 185 E N -0.004 120.391 120.200 0.326 0.000 2.663 185 E HA 0.388 4.738 4.350 0.000 0.000 0.240 185 E C 0.440 177.147 176.600 0.178 0.000 1.227 185 E CA 0.147 56.691 56.400 0.240 0.000 1.528 185 E CB 0.149 30.004 29.700 0.257 0.000 1.472 185 E HN 0.118 nan 8.360 nan 0.000 0.433 186 G N 1.011 109.776 108.800 -0.058 0.000 3.319 186 G HA2 0.331 4.291 3.960 0.000 0.000 0.158 186 G HA3 0.331 4.291 3.960 0.000 0.000 0.158 186 G C -1.090 173.668 174.900 -0.237 0.000 1.205 186 G CA -0.048 44.938 45.100 -0.189 0.000 1.252 186 G HN 0.327 nan 8.290 nan 0.000 0.668 187 Q N -1.037 118.588 119.800 -0.291 0.000 2.633 187 Q HA 0.587 4.928 4.340 0.000 0.000 0.289 187 Q C -1.591 174.282 176.000 -0.212 0.000 0.940 187 Q CA -0.933 54.728 55.803 -0.236 0.000 0.785 187 Q CB 1.914 30.555 28.738 -0.161 0.000 1.467 187 Q HN 0.460 nan 8.270 nan 0.000 0.401 188 V N 2.914 122.725 119.914 -0.173 0.000 2.479 188 V HA 0.271 4.391 4.120 0.000 0.000 0.281 188 V C -1.761 174.285 176.094 -0.080 0.000 1.031 188 V CA -0.797 61.434 62.300 -0.114 0.000 1.038 188 V CB -0.067 31.709 31.823 -0.080 0.000 0.981 188 V HN 0.700 nan 8.190 nan 0.000 0.478 189 P HA 0.197 nan 4.420 nan 0.000 0.275 189 P C 0.479 177.766 177.300 -0.021 0.000 1.266 189 P CA -0.303 62.770 63.100 -0.044 0.000 0.793 189 P CB 1.030 32.706 31.700 -0.040 0.000 1.074 190 A N 0.064 122.876 122.820 -0.015 0.000 2.067 190 A HA -0.124 4.196 4.320 0.000 0.000 0.217 190 A C 2.264 179.853 177.584 0.008 0.000 1.156 190 A CA 1.044 53.078 52.037 -0.004 0.000 0.683 190 A CB -0.970 18.026 19.000 -0.006 0.000 0.808 190 A HN 0.562 nan 8.150 nan 0.000 0.455 191 Q N -0.398 119.404 119.800 0.004 0.000 2.020 191 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 191 Q C -0.550 175.470 176.000 0.032 0.000 0.982 191 Q CA 1.875 57.683 55.803 0.008 0.000 0.838 191 Q CB -0.938 27.795 28.738 -0.009 0.000 0.899 191 Q HN 0.509 nan 8.270 nan 0.000 0.423 192 P HA -0.084 nan 4.420 nan 0.000 0.221 192 P C 1.231 178.655 177.300 0.206 0.000 1.150 192 P CA 0.869 64.044 63.100 0.126 0.000 0.800 192 P CB 0.076 31.814 31.700 0.063 0.000 0.787 193 V N 0.296 120.265 119.914 0.091 0.000 2.358 193 V HA -0.187 3.933 4.120 0.000 0.000 0.246 193 V C 2.444 178.560 176.094 0.037 0.000 1.047 193 V CA 2.215 64.544 62.300 0.048 0.000 1.035 193 V CB -1.579 30.249 31.823 0.008 0.000 0.658 193 V HN 0.105 nan 8.190 nan 0.000 0.452 194 A N 0.322 123.167 122.820 0.043 0.000 1.970 194 A HA 0.085 4.405 4.320 0.000 0.000 0.216 194 A C 2.337 179.951 177.584 0.050 0.000 1.170 194 A CA 1.381 53.436 52.037 0.030 0.000 0.645 194 A CB -0.877 18.137 19.000 0.023 0.000 0.816 194 A HN 0.509 nan 8.150 nan 0.000 0.447 195 G N -0.185 108.678 108.800 0.106 0.000 2.443 195 G HA2 -0.049 3.911 3.960 0.000 0.000 0.219 195 G HA3 -0.049 3.911 3.960 0.000 0.000 0.219 195 G C 1.435 176.415 174.900 0.134 0.000 1.131 195 G CA 1.147 46.344 45.100 0.161 0.000 0.775 195 G HN 0.483 nan 8.290 nan 0.000 0.547 196 L N 0.333 121.595 121.223 0.065 0.000 2.023 196 L HA 0.211 4.551 4.340 0.000 0.000 0.205 196 L C 2.640 179.409 176.870 -0.168 0.000 1.073 196 L CA 1.287 55.997 54.840 -0.218 0.000 0.745 196 L CB -0.517 41.402 42.059 -0.232 0.000 0.900 196 L HN 0.159 nan 8.230 nan 0.000 0.435 197 L N -0.557 120.612 121.223 -0.090 0.000 1.989 197 L HA -0.222 4.118 4.340 0.000 0.000 0.211 197 L C 2.829 179.668 176.870 -0.052 0.000 1.071 197 L CA 1.609 56.403 54.840 -0.076 0.000 0.749 197 L CB -0.641 41.391 42.059 -0.046 0.000 0.890 197 L HN 0.252 nan 8.230 nan 0.000 0.431 198 R N -0.551 119.936 120.500 -0.023 0.000 2.103 198 R HA -0.201 4.139 4.340 0.000 0.000 0.242 198 R C 2.635 178.932 176.300 -0.005 0.000 1.142 198 R CA 1.788 57.886 56.100 -0.003 0.000 0.960 198 R CB -0.481 29.829 30.300 0.018 0.000 0.858 198 R HN 0.283 nan 8.270 nan 0.000 0.439 199 S N 0.502 116.189 115.700 -0.022 0.000 2.355 199 S HA -0.053 4.417 4.470 0.000 0.000 0.222 199 S C 1.927 176.515 174.600 -0.020 0.000 1.031 199 S CA 0.850 59.037 58.200 -0.022 0.000 0.993 199 S CB -0.073 63.088 63.200 -0.065 0.000 0.859 199 S HN 0.199 nan 8.310 nan 0.000 0.453 200 L N 1.124 122.308 121.223 -0.065 0.000 1.976 200 L HA -0.043 4.297 4.340 0.000 0.000 0.209 200 L C 3.014 179.905 176.870 0.034 0.000 1.071 200 L CA 1.379 56.197 54.840 -0.037 0.000 0.746 200 L CB -0.828 41.145 42.059 -0.144 0.000 0.890 200 L HN 0.420 nan 8.230 nan 0.000 0.432 201 A N 0.041 122.861 122.820 0.001 0.000 2.024 201 A HA -0.236 4.084 4.320 0.000 0.000 0.220 201 A C 2.466 180.064 177.584 0.024 0.000 1.164 201 A CA 1.902 53.945 52.037 0.011 0.000 0.643 201 A CB -0.735 18.262 19.000 -0.006 0.000 0.806 201 A HN 0.579 nan 8.150 nan 0.000 0.451 202 S N -0.502 115.214 115.700 0.026 0.000 2.442 202 S HA 0.114 4.584 4.470 0.000 0.000 0.236 202 S C 1.673 176.296 174.600 0.039 0.000 1.007 202 S CA 1.317 59.534 58.200 0.030 0.000 0.965 202 S CB -0.313 62.904 63.200 0.028 0.000 0.773 202 S HN 0.951 nan 8.310 nan 0.000 0.504 203 A N 0.280 123.138 122.820 0.063 0.000 2.229 203 A HA 0.564 4.884 4.320 0.000 0.000 0.211 203 A C 0.817 178.438 177.584 0.061 0.000 1.193 203 A CA -0.356 51.721 52.037 0.068 0.000 0.879 203 A CB -0.029 19.042 19.000 0.119 0.000 0.911 203 A HN 0.486 nan 8.150 nan 0.000 0.492 204 L N 1.251 122.519 121.223 0.075 0.000 2.439 204 L HA 0.336 4.676 4.340 0.000 0.000 0.259 204 L C -1.935 174.945 176.870 0.018 0.000 1.129 204 L CA -2.161 52.711 54.840 0.054 0.000 0.803 204 L CB 0.560 42.650 42.059 0.052 0.000 1.161 204 L HN 0.118 nan 8.230 nan 0.000 0.462 205 P HA 0.082 nan 4.420 nan 0.000 0.274 205 P C -0.097 177.207 177.300 0.007 0.000 1.246 205 P CA -0.367 62.756 63.100 0.039 0.000 0.795 205 P CB 0.970 32.739 31.700 0.116 0.000 1.006 206 A N 1.565 124.432 122.820 0.078 0.000 1.933 206 A HA -0.216 4.104 4.320 0.000 0.000 0.218 206 A C 1.977 179.589 177.584 0.047 0.000 1.175 206 A CA 2.022 54.093 52.037 0.056 0.000 0.628 206 A CB -1.865 17.178 19.000 0.071 0.000 0.814 206 A HN 0.847 nan 8.150 nan 0.000 0.444 207 H N -1.296 117.777 119.070 0.005 0.000 2.547 207 H HA 0.564 5.120 4.556 0.000 0.000 0.272 207 H C 0.932 176.262 175.328 0.003 0.000 0.989 207 H CA 0.250 56.299 56.048 0.001 0.000 1.214 207 H CB -0.467 29.294 29.762 -0.002 0.000 1.389 207 H HN 0.394 nan 8.280 nan 0.000 0.577 208 A N 1.513 123.975 122.820 -0.596 0.000 2.565 208 A HA 0.284 4.604 4.320 0.000 0.000 0.237 208 A C 0.029 177.507 177.584 -0.176 0.000 1.053 208 A CA -0.113 51.666 52.037 -0.429 0.000 0.755 208 A CB 0.071 18.907 19.000 -0.274 0.000 0.980 208 A HN 0.281 nan 8.150 nan 0.000 0.506 209 V N 3.900 123.742 119.914 -0.121 0.000 2.472 209 V HA 0.376 4.496 4.120 0.000 0.000 0.290 209 V C 0.098 176.157 176.094 -0.059 0.000 1.037 209 V CA -0.161 62.096 62.300 -0.071 0.000 0.908 209 V CB 1.310 33.097 31.823 -0.060 0.000 0.985 209 V HN 0.673 nan 8.190 nan 0.000 0.454 210 I N 3.846 124.381 120.570 -0.058 0.000 2.362 210 I HA 0.694 4.864 4.170 0.000 0.000 0.289 210 I C 0.160 176.241 176.117 -0.060 0.000 0.994 210 I CA -0.467 60.792 61.300 -0.067 0.000 1.158 210 I CB 1.748 39.699 38.000 -0.080 0.000 1.315 210 I HN 0.662 nan 8.210 nan 0.000 0.451 211 A N 7.000 129.783 122.820 -0.060 0.000 2.291 211 A HA 0.758 5.078 4.320 0.000 0.000 0.311 211 A C -0.517 177.033 177.584 -0.057 0.000 1.224 211 A CA -0.549 51.461 52.037 -0.045 0.000 0.821 211 A CB 1.008 19.992 19.000 -0.027 0.000 1.172 211 A HN 0.568 nan 8.150 nan 0.000 0.494 212 V N 0.568 120.454 119.914 -0.046 0.000 2.715 212 V HA 0.954 5.074 4.120 0.000 0.000 0.310 212 V C -0.232 175.857 176.094 -0.008 0.000 1.054 212 V CA -0.449 61.823 62.300 -0.046 0.000 0.928 212 V CB 1.437 33.223 31.823 -0.061 0.000 1.007 212 V HN 0.784 nan 8.190 nan 0.000 0.437 213 T N 2.114 116.676 114.554 0.014 0.000 2.893 213 T HA 0.737 5.088 4.350 0.000 0.000 0.291 213 T C -1.153 173.561 174.700 0.023 0.000 1.028 213 T CA -0.336 61.803 62.100 0.065 0.000 0.995 213 T CB 1.987 70.975 68.868 0.201 0.000 1.051 213 T HN 0.939 nan 8.240 nan 0.000 0.470 214 D N -0.595 119.802 120.400 -0.006 0.000 2.583 214 D HA 0.446 5.086 4.640 0.000 0.000 0.248 214 D C 0.467 176.715 176.300 -0.086 0.000 1.209 214 D CA -0.878 53.077 54.000 -0.075 0.000 0.848 214 D CB 2.348 43.093 40.800 -0.092 0.000 1.431 214 D HN 0.317 nan 8.370 nan 0.000 0.436 215 R N 0.222 120.631 120.500 -0.153 0.000 2.307 215 R HA 0.142 4.482 4.340 0.000 0.000 0.199 215 R C 0.668 176.910 176.300 -0.097 0.000 1.000 215 R CA 0.357 56.379 56.100 -0.131 0.000 1.023 215 R CB -0.289 29.899 30.300 -0.186 0.000 0.908 215 R HN 0.403 nan 8.270 nan 0.000 0.473 216 S N -0.769 114.875 115.700 -0.094 0.000 2.633 216 S HA 0.119 4.589 4.470 0.000 0.000 0.257 216 S C 0.913 175.485 174.600 -0.048 0.000 1.265 216 S CA -0.536 57.623 58.200 -0.069 0.000 0.980 216 S CB 0.929 64.087 63.200 -0.070 0.000 1.017 216 S HN 0.118 nan 8.310 nan 0.000 0.577 217 R N 0.257 120.735 120.500 -0.037 0.000 2.189 217 R HA 0.389 4.729 4.340 0.000 0.000 0.203 217 R C 0.289 176.573 176.300 -0.026 0.000 1.012 217 R CA 0.623 56.706 56.100 -0.029 0.000 1.015 217 R CB -0.691 29.596 30.300 -0.023 0.000 0.938 217 R HN 0.751 nan 8.270 nan 0.000 0.472 218 K N 0.419 120.802 120.400 -0.028 0.000 2.543 218 K HA 0.382 4.702 4.320 0.000 0.000 0.255 218 K C -1.360 175.224 176.600 -0.027 0.000 0.934 218 K CA -0.463 55.809 56.287 -0.024 0.000 0.810 218 K CB 1.710 34.199 32.500 -0.019 0.000 1.315 218 K HN -0.150 nan 8.250 nan 0.000 0.433 219 I N 5.149 125.704 120.570 -0.025 0.000 2.312 219 I HA 0.289 4.459 4.170 0.000 0.000 0.290 219 I C -1.926 174.178 176.117 -0.022 0.000 1.008 219 I CA -2.199 59.084 61.300 -0.028 0.000 1.226 219 I CB 1.447 39.430 38.000 -0.028 0.000 1.371 219 I HN 0.400 nan 8.210 nan 0.000 0.468 220 P HA 0.039 nan 4.420 nan 0.000 0.273 220 P C 0.702 177.994 177.300 -0.013 0.000 1.428 220 P CA -0.091 62.999 63.100 -0.016 0.000 0.995 220 P CB 0.915 32.606 31.700 -0.015 0.000 1.286 221 V N 1.170 121.076 119.914 -0.013 0.000 3.125 221 V HA 0.266 4.386 4.120 0.000 0.000 0.249 221 V C 1.103 177.193 176.094 -0.008 0.000 1.113 221 V CA 0.526 62.819 62.300 -0.012 0.000 1.106 221 V CB -1.200 30.614 31.823 -0.015 0.000 0.768 221 V HN 0.407 nan 8.190 nan 0.000 0.468 222 A N 2.726 125.542 122.820 -0.007 0.000 2.613 222 A HA 0.223 4.543 4.320 0.000 0.000 0.230 222 A C -0.110 177.473 177.584 -0.002 0.000 1.051 222 A CA 0.423 52.458 52.037 -0.004 0.000 0.754 222 A CB -0.713 18.285 19.000 -0.004 0.000 0.979 222 A HN 0.564 nan 8.150 nan 0.000 0.510 223 P HA 0.014 nan 4.420 nan 0.000 0.229 223 P C 0.313 177.612 177.300 -0.002 0.000 1.160 223 P CA 0.278 63.377 63.100 -0.001 0.000 0.777 223 P CB -0.396 31.305 31.700 0.001 0.000 0.814 224 V N 1.529 121.441 119.914 -0.003 0.000 2.953 224 V HA -0.088 4.032 4.120 0.000 0.000 0.304 224 V C 0.925 177.015 176.094 -0.006 0.000 1.138 224 V CA 0.330 62.627 62.300 -0.005 0.000 1.266 224 V CB -0.433 31.385 31.823 -0.008 0.000 0.923 224 V HN 0.050 nan 8.190 nan 0.000 0.505 225 K N 4.349 124.745 120.400 -0.006 0.000 2.262 225 K HA 0.558 4.878 4.320 0.000 0.000 0.282 225 K C 0.010 176.605 176.600 -0.008 0.000 1.066 225 K CA 0.005 56.289 56.287 -0.006 0.000 0.901 225 K CB 0.660 33.158 32.500 -0.004 0.000 1.089 225 K HN 0.847 nan 8.250 nan 0.000 0.476 226 A N 5.100 127.915 122.820 -0.009 0.000 2.498 226 A HA 0.136 4.456 4.320 0.000 0.000 0.239 226 A C 0.896 178.475 177.584 -0.008 0.000 1.068 226 A CA -0.036 51.994 52.037 -0.010 0.000 0.766 226 A CB 0.012 19.006 19.000 -0.010 0.000 1.003 226 A HN 0.957 nan 8.150 nan 0.000 0.497 227 L N 0.251 121.468 121.223 -0.010 0.000 2.179 227 L HA 0.132 4.472 4.340 0.000 0.000 0.208 227 L C 1.134 178.001 176.870 -0.005 0.000 1.096 227 L CA 1.130 55.965 54.840 -0.008 0.000 0.779 227 L CB 0.030 42.083 42.059 -0.011 0.000 0.922 227 L HN 0.906 nan 8.230 nan 0.000 0.443 228 E N -1.273 118.923 120.200 -0.007 0.000 2.396 228 E HA 0.400 4.750 4.350 0.000 0.000 0.280 228 E C -1.221 175.377 176.600 -0.004 0.000 1.065 228 E CA -0.659 55.740 56.400 -0.003 0.000 0.831 228 E CB 1.792 31.492 29.700 0.000 0.000 1.272 228 E HN -0.048 nan 8.360 nan 0.000 0.443 229 R N 0.864 121.363 120.500 -0.002 0.000 2.836 229 R HA 0.708 5.048 4.340 0.000 0.000 0.269 229 R C -1.334 174.965 176.300 -0.001 0.000 1.010 229 R CA -0.825 55.273 56.100 -0.003 0.000 0.930 229 R CB 1.571 31.867 30.300 -0.007 0.000 1.218 229 R HN 0.403 nan 8.270 nan 0.000 0.473 230 L N -2.001 119.220 121.223 -0.003 0.000 2.582 230 L HA 0.645 4.986 4.340 0.000 0.000 0.257 230 L C -1.630 175.229 176.870 -0.018 0.000 0.974 230 L CA -1.018 53.815 54.840 -0.011 0.000 0.851 230 L CB 1.840 43.897 42.059 -0.003 0.000 1.424 230 L HN 0.398 nan 8.230 nan 0.000 0.412 231 K N 2.320 122.698 120.400 -0.036 0.000 2.397 231 K HA 0.810 5.130 4.320 0.000 0.000 0.253 231 K C -1.360 175.197 176.600 -0.071 0.000 0.932 231 K CA -0.401 55.861 56.287 -0.041 0.000 0.795 231 K CB 2.521 34.998 32.500 -0.039 0.000 1.159 231 K HN 0.632 nan 8.250 nan 0.000 0.424 232 I N 3.149 123.677 120.570 -0.070 0.000 2.493 232 I HA 0.315 4.485 4.170 0.000 0.000 0.279 232 I C 0.706 176.784 176.117 -0.065 0.000 1.045 232 I CA -0.271 60.964 61.300 -0.108 0.000 1.106 232 I CB 1.229 39.127 38.000 -0.169 0.000 1.216 232 I HN 0.964 nan 8.210 nan 0.000 0.459 233 G N 4.931 113.696 108.800 -0.057 0.000 2.559 233 G HA2 -0.379 3.581 3.960 0.000 0.000 0.282 233 G HA3 -0.379 3.581 3.960 0.000 0.000 0.282 233 G C 0.871 175.750 174.900 -0.035 0.000 1.177 233 G CA 0.639 45.717 45.100 -0.037 0.000 0.960 233 G HN 0.621 nan 8.290 nan 0.000 0.540 234 T N -0.538 113.994 114.554 -0.037 0.000 3.067 234 T HA 0.357 4.707 4.350 0.000 0.000 0.261 234 T C 1.214 175.886 174.700 -0.047 0.000 1.110 234 T CA 1.306 63.383 62.100 -0.037 0.000 1.113 234 T CB 0.132 68.980 68.868 -0.033 0.000 0.917 234 T HN 0.564 nan 8.240 nan 0.000 0.499 235 R N 1.932 122.401 120.500 -0.050 0.000 2.598 235 R HA 0.612 4.952 4.340 0.000 0.000 0.279 235 R C -0.423 175.863 176.300 -0.024 0.000 0.984 235 R CA -0.204 55.871 56.100 -0.043 0.000 0.999 235 R CB 1.739 32.006 30.300 -0.055 0.000 1.114 235 R HN 0.504 nan 8.270 nan 0.000 0.493 236 S N -0.044 115.649 115.700 -0.012 0.000 2.549 236 S HA 0.825 5.295 4.470 0.000 0.000 0.280 236 S C -1.220 173.387 174.600 0.013 0.000 1.109 236 S CA -0.859 57.337 58.200 -0.006 0.000 0.905 236 S CB 2.396 65.584 63.200 -0.020 0.000 1.081 236 S HN 0.683 nan 8.310 nan 0.000 0.477 237 A N 1.268 124.097 122.820 0.015 0.000 2.449 237 A HA 0.868 5.188 4.320 0.000 0.000 0.302 237 A C -1.165 176.422 177.584 0.004 0.000 1.048 237 A CA -0.869 51.180 52.037 0.021 0.000 0.708 237 A CB 1.846 20.876 19.000 0.049 0.000 1.274 237 A HN 1.535 nan 8.150 nan 0.000 0.410 238 V N 3.317 123.228 119.914 -0.005 0.000 2.656 238 V HA 0.686 4.806 4.120 0.000 0.000 0.307 238 V C -1.254 174.829 176.094 -0.019 0.000 1.051 238 V CA -0.690 61.602 62.300 -0.013 0.000 0.893 238 V CB 1.643 33.455 31.823 -0.017 0.000 0.999 238 V HN 0.784 nan 8.190 nan 0.000 0.426 239 L N 7.165 128.376 121.223 -0.019 0.000 2.333 239 L HA 0.811 5.151 4.340 0.000 0.000 0.280 239 L C -0.519 176.335 176.870 -0.027 0.000 1.004 239 L CA -0.850 53.974 54.840 -0.026 0.000 0.820 239 L CB 1.748 43.792 42.059 -0.026 0.000 1.247 239 L HN 0.605 nan 8.230 nan 0.000 0.416 240 V N 0.729 120.623 119.914 -0.033 0.000 3.040 240 V HA 0.661 4.781 4.120 0.000 0.000 0.312 240 V C -0.641 175.433 176.094 -0.034 0.000 1.115 240 V CA -1.043 61.239 62.300 -0.030 0.000 0.998 240 V CB 2.110 33.915 31.823 -0.030 0.000 1.042 240 V HN 0.858 nan 8.190 nan 0.000 0.433 241 R N 2.049 122.533 120.500 -0.026 0.000 2.407 241 R HA 0.751 5.091 4.340 0.000 0.000 0.303 241 R C 1.185 177.469 176.300 -0.027 0.000 0.981 241 R CA 0.254 56.337 56.100 -0.028 0.000 0.905 241 R CB 1.749 32.041 30.300 -0.013 0.000 1.099 241 R HN 1.113 nan 8.270 nan 0.000 0.459 242 A N 4.116 126.914 122.820 -0.037 0.000 1.917 242 A HA -0.248 4.072 4.320 0.000 0.000 0.219 242 A C 2.072 179.650 177.584 -0.010 0.000 1.182 242 A CA 2.158 54.179 52.037 -0.026 0.000 0.633 242 A CB -0.978 18.001 19.000 -0.034 0.000 0.819 242 A HN 0.917 nan 8.150 nan 0.000 0.448 243 A N -0.096 122.722 122.820 -0.003 0.000 1.883 243 A HA -0.214 4.106 4.320 0.000 0.000 0.217 243 A C 1.797 179.384 177.584 0.004 0.000 1.186 243 A CA 1.946 53.987 52.037 0.007 0.000 0.624 243 A CB -0.645 18.365 19.000 0.017 0.000 0.822 243 A HN 0.489 nan 8.150 nan 0.000 0.444 244 D N -0.265 120.135 120.400 -0.000 0.000 2.117 244 D HA -0.104 4.536 4.640 0.000 0.000 0.197 244 D C 2.115 178.414 176.300 -0.003 0.000 0.987 244 D CA 1.413 55.413 54.000 -0.001 0.000 0.829 244 D CB -0.513 40.285 40.800 -0.004 0.000 0.961 244 D HN 0.223 nan 8.370 nan 0.000 0.460 245 V N 1.370 121.280 119.914 -0.007 0.000 2.233 245 V HA -0.247 3.873 4.120 0.000 0.000 0.247 245 V C 2.756 178.849 176.094 -0.001 0.000 1.050 245 V CA 1.267 63.563 62.300 -0.007 0.000 1.010 245 V CB -0.657 31.159 31.823 -0.013 0.000 0.637 245 V HN 0.209 nan 8.190 nan 0.000 0.444 246 L N -0.242 120.982 121.223 0.001 0.000 2.103 246 L HA -0.254 4.086 4.340 0.000 0.000 0.215 246 L C 2.770 179.643 176.870 0.006 0.000 1.080 246 L CA 1.468 56.312 54.840 0.005 0.000 0.764 246 L CB -0.717 41.347 42.059 0.008 0.000 0.890 246 L HN 0.396 nan 8.230 nan 0.000 0.435 247 E N 0.188 120.391 120.200 0.005 0.000 2.023 247 E HA -0.227 4.123 4.350 0.000 0.000 0.196 247 E C 2.330 178.932 176.600 0.005 0.000 1.003 247 E CA 1.569 57.972 56.400 0.005 0.000 0.809 247 E CB -0.561 29.142 29.700 0.004 0.000 0.755 247 E HN 0.466 nan 8.360 nan 0.000 0.449 248 A N 0.701 123.523 122.820 0.004 0.000 1.948 248 A HA -0.059 4.261 4.320 0.000 0.000 0.220 248 A C 1.563 179.151 177.584 0.006 0.000 1.177 248 A CA 2.289 54.328 52.037 0.004 0.000 0.636 248 A CB -0.983 18.019 19.000 0.003 0.000 0.815 248 A HN 0.406 nan 8.150 nan 0.000 0.449 249 G N -0.919 107.885 108.800 0.007 0.000 2.528 249 G HA2 -0.182 3.778 3.960 0.000 0.000 0.262 249 G HA3 -0.182 3.778 3.960 0.000 0.000 0.262 249 G C -1.719 173.188 174.900 0.011 0.000 1.200 249 G CA 0.069 45.174 45.100 0.009 0.000 0.951 249 G HN 0.772 nan 8.290 nan 0.000 0.566 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.108 63.100 0.014 0.000 0.800 250 P CB 0.000 31.708 31.700 0.013 0.000 0.726