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 3gnt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLNLENKTYV IMGIANKRSI AFGVAKVLDQ LGAKLVFTYR KERSRKELEK DATA SEQUENCE LLEQLNQPEA HLYQIDVQSD EEVINGFEQI GKDVGNIDGV YHSXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXI SSYSLTIVAH EAKKLMPEGG SIVATTYXXX DATA SEQUENCE XXXXXXXXXX XXXKASLEAN VKYLALDLGP DNIRVNAISA GPIRXXXXXX DATA SEQUENCE XXXXXXXLKE IEERAPLKRN VDQVEVGKTA AYLLSDLSSG VTGENIHVDS DATA SEQUENCE GFHAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 L N 1.686 122.920 121.223 0.017 0.000 2.342 2 L HA 0.621 4.963 4.340 0.003 0.000 0.271 2 L C -0.572 176.310 176.870 0.019 0.000 1.008 2 L CA -0.698 54.153 54.840 0.019 0.000 0.818 2 L CB 1.593 43.664 42.059 0.020 0.000 1.296 2 L HN 0.527 nan 8.230 nan 0.000 0.427 3 N N 2.597 121.311 118.700 0.022 0.000 3.383 3 N HA -0.105 4.637 4.740 0.003 0.000 0.251 3 N C -0.535 174.989 175.510 0.024 0.000 1.104 3 N CA 0.276 53.340 53.050 0.022 0.000 0.677 3 N CB -1.365 37.128 38.487 0.010 0.000 1.140 3 N HN 0.648 nan 8.380 nan 0.000 0.579 4 L N -0.366 120.887 121.223 0.051 0.000 2.603 4 L HA 0.187 4.529 4.340 0.003 0.000 0.189 4 L C 0.325 177.251 176.870 0.093 0.000 1.082 4 L CA 0.190 55.062 54.840 0.053 0.000 0.921 4 L CB 0.236 42.319 42.059 0.039 0.000 1.694 4 L HN 0.301 nan 8.230 nan 0.000 0.491 5 E N -0.733 119.522 120.200 0.092 0.000 2.266 5 E HA 0.430 4.782 4.350 0.003 0.000 0.268 5 E C -0.609 176.040 176.600 0.082 0.000 0.879 5 E CA -0.466 55.986 56.400 0.086 0.000 0.762 5 E CB 1.977 31.710 29.700 0.054 0.000 1.199 5 E HN 0.311 nan 8.360 nan 0.000 0.422 6 N N 0.151 118.898 118.700 0.080 0.000 2.967 6 N HA -0.163 4.579 4.740 0.003 0.000 0.212 6 N C -0.672 174.863 175.510 0.041 0.000 0.884 6 N CA 0.947 54.029 53.050 0.052 0.000 1.030 6 N CB -0.551 37.959 38.487 0.038 0.000 1.018 6 N HN 0.476 nan 8.380 nan 0.000 0.596 7 K N 1.354 121.814 120.400 0.100 0.000 2.118 7 K HA 0.360 4.682 4.320 0.003 0.000 0.264 7 K C -0.294 176.172 176.600 -0.222 0.000 1.000 7 K CA 0.270 56.568 56.287 0.018 0.000 0.929 7 K CB 1.223 33.862 32.500 0.232 0.000 1.021 7 K HN -0.042 nan 8.250 nan 0.000 0.463 8 T N 2.351 116.512 114.554 -0.654 0.000 2.823 8 T HA 0.474 4.825 4.350 0.003 0.000 0.279 8 T C -1.162 172.824 174.700 -1.190 0.000 0.998 8 T CA -0.525 61.189 62.100 -0.643 0.000 0.994 8 T CB 0.382 69.096 68.868 -0.256 0.000 0.960 8 T HN 0.278 nan 8.240 nan 0.000 0.448 9 Y N 0.376 120.674 120.300 -0.002 0.000 2.477 9 Y HA 0.564 5.115 4.550 0.002 0.000 0.347 9 Y C -0.424 175.455 175.900 -0.035 0.000 0.981 9 Y CA -1.288 56.814 58.100 0.002 0.000 1.033 9 Y CB 1.743 40.208 38.460 0.008 0.000 1.245 9 Y HN 0.298 nan 8.280 nan 0.000 0.455 10 V N 4.643 124.641 119.914 0.141 0.000 2.284 10 V HA 0.300 4.422 4.120 0.003 0.000 0.274 10 V C -0.268 175.906 176.094 0.133 0.000 1.023 10 V CA -0.697 61.638 62.300 0.058 0.000 0.808 10 V CB 0.451 32.353 31.823 0.131 0.000 1.035 10 V HN 0.586 nan 8.190 nan 0.000 0.445 11 I N 5.917 126.507 120.570 0.034 0.000 2.460 11 I HA 0.134 4.305 4.170 0.003 0.000 0.297 11 I C 0.545 176.862 176.117 0.333 0.000 1.139 11 I CA 0.850 62.308 61.300 0.264 0.000 1.340 11 I CB -0.051 38.123 38.000 0.290 0.000 1.444 11 I HN 0.489 nan 8.210 nan 0.000 0.557 12 M N 5.094 124.888 119.600 0.323 0.000 2.233 12 M HA 0.525 5.007 4.480 0.003 0.000 0.355 12 M C 1.078 177.540 176.300 0.270 0.000 1.191 12 M CA -0.060 55.393 55.300 0.254 0.000 1.101 12 M CB 1.238 33.941 32.600 0.171 0.000 1.592 12 M HN 0.747 nan 8.290 nan 0.000 0.461 13 G N 2.575 111.509 108.800 0.224 0.000 2.370 13 G HA2 -0.079 3.882 3.960 0.003 0.000 0.174 13 G HA3 -0.079 3.882 3.960 0.003 0.000 0.174 13 G C -0.091 174.922 174.900 0.188 0.000 1.002 13 G CA -0.823 44.391 45.100 0.190 0.000 0.730 13 G HN 0.633 nan 8.290 nan 0.000 0.497 14 I N 2.313 123.000 120.570 0.195 0.000 2.494 14 I HA 0.350 4.522 4.170 0.003 0.000 0.289 14 I C 1.732 177.884 176.117 0.059 0.000 1.106 14 I CA 0.388 61.758 61.300 0.116 0.000 1.369 14 I CB 1.391 39.411 38.000 0.033 0.000 1.410 14 I HN 0.223 nan 8.210 nan 0.000 0.523 15 A N 6.533 129.381 122.820 0.048 0.000 1.861 15 A HA 0.018 4.340 4.320 0.003 0.000 0.212 15 A C 0.859 178.411 177.584 -0.053 0.000 1.199 15 A CA 1.073 53.115 52.037 0.009 0.000 0.613 15 A CB -0.053 18.961 19.000 0.022 0.000 0.846 15 A HN 0.820 nan 8.150 nan 0.000 0.446 16 N N -2.033 116.632 118.700 -0.059 0.000 3.574 16 N HA 0.097 4.839 4.740 0.003 0.000 0.340 16 N C 0.108 175.541 175.510 -0.129 0.000 1.650 16 N CA -0.193 52.788 53.050 -0.115 0.000 0.762 16 N CB 0.414 38.864 38.487 -0.063 0.000 2.206 16 N HN 0.009 nan 8.380 nan 0.000 0.621 17 K N -0.440 119.898 120.400 -0.103 0.000 2.515 17 K HA 0.048 4.369 4.320 0.003 0.000 0.196 17 K C 0.770 177.483 176.600 0.188 0.000 1.038 17 K CA 0.924 57.226 56.287 0.026 0.000 0.967 17 K CB 0.094 32.630 32.500 0.060 0.000 0.780 17 K HN 0.376 nan 8.250 nan 0.000 0.483 18 R N 0.027 120.593 120.500 0.109 0.000 2.472 18 R HA 0.175 4.517 4.340 0.003 0.000 0.279 18 R C -0.717 175.658 176.300 0.124 0.000 0.953 18 R CA -0.104 56.064 56.100 0.113 0.000 1.088 18 R CB 0.763 31.107 30.300 0.072 0.000 1.197 18 R HN -0.054 nan 8.270 nan 0.000 0.536 19 S N 0.352 116.137 115.700 0.141 0.000 2.545 19 S HA 0.103 4.575 4.470 0.003 0.000 0.275 19 S C 1.332 176.035 174.600 0.171 0.000 1.299 19 S CA -0.450 57.837 58.200 0.146 0.000 1.048 19 S CB 0.984 64.257 63.200 0.121 0.000 0.938 19 S HN 0.164 nan 8.310 nan 0.000 0.496 20 I N 2.239 122.902 120.570 0.156 0.000 2.236 20 I HA -0.321 3.850 4.170 0.003 0.000 0.249 20 I C 2.410 178.571 176.117 0.073 0.000 1.102 20 I CA 1.797 63.173 61.300 0.126 0.000 1.365 20 I CB -0.346 37.767 38.000 0.188 0.000 1.051 20 I HN 0.802 nan 8.210 nan 0.000 0.420 21 A N -0.622 122.271 122.820 0.123 0.000 2.067 21 A HA -0.137 4.185 4.320 0.003 0.000 0.217 21 A C 2.128 179.812 177.584 0.167 0.000 1.156 21 A CA 0.722 52.782 52.037 0.038 0.000 0.683 21 A CB -0.689 18.453 19.000 0.237 0.000 0.808 21 A HN 0.411 nan 8.150 nan 0.000 0.455 22 F N 1.371 121.317 119.950 -0.006 0.000 2.259 22 F HA 0.051 4.581 4.527 0.004 0.000 0.298 22 F C 2.259 178.039 175.800 -0.034 0.000 1.088 22 F CA 0.546 58.537 58.000 -0.015 0.000 1.358 22 F CB -0.925 38.061 39.000 -0.023 0.000 1.040 22 F HN 0.230 nan 8.300 nan 0.000 0.505 23 G N -0.087 108.683 108.800 -0.049 0.000 2.469 23 G HA2 -0.242 3.719 3.960 0.003 0.000 0.220 23 G HA3 -0.242 3.719 3.960 0.003 0.000 0.220 23 G C 1.779 176.545 174.900 -0.223 0.000 1.136 23 G CA 1.459 46.453 45.100 -0.176 0.000 0.759 23 G HN 0.326 nan 8.290 nan 0.000 0.562 24 V N 1.189 120.980 119.914 -0.205 0.000 2.379 24 V HA 0.045 4.167 4.120 0.003 0.000 0.243 24 V C 3.248 179.246 176.094 -0.160 0.000 1.035 24 V CA 1.497 63.639 62.300 -0.262 0.000 1.035 24 V CB -0.890 30.574 31.823 -0.599 0.000 0.673 24 V HN 0.490 nan 8.190 nan 0.000 0.457 25 A N 0.784 123.587 122.820 -0.028 0.000 1.906 25 A HA -0.442 3.880 4.320 0.003 0.000 0.222 25 A C 2.187 179.740 177.584 -0.052 0.000 1.282 25 A CA 3.117 55.227 52.037 0.123 0.000 0.675 25 A CB -0.800 18.486 19.000 0.477 0.000 0.838 25 A HN 0.485 nan 8.150 nan 0.000 0.469 26 K N -0.975 119.226 120.400 -0.331 0.000 2.160 26 K HA -0.085 4.237 4.320 0.003 0.000 0.206 26 K C 1.592 178.074 176.600 -0.195 0.000 1.047 26 K CA 1.987 58.029 56.287 -0.409 0.000 0.930 26 K CB -0.386 31.727 32.500 -0.645 0.000 0.720 26 K HN 0.296 nan 8.250 nan 0.000 0.450 27 V N -0.245 119.577 119.914 -0.153 0.000 2.581 27 V HA -0.000 4.121 4.120 0.003 0.000 0.240 27 V C 2.112 178.161 176.094 -0.076 0.000 1.054 27 V CA 0.816 63.051 62.300 -0.108 0.000 1.076 27 V CB -0.234 31.523 31.823 -0.109 0.000 0.748 27 V HN 0.222 nan 8.190 nan 0.000 0.474 28 L N 0.547 121.723 121.223 -0.079 0.000 2.131 28 L HA -0.212 4.129 4.340 0.003 0.000 0.210 28 L C 2.306 179.175 176.870 -0.002 0.000 1.092 28 L CA 2.041 56.847 54.840 -0.056 0.000 0.759 28 L CB -0.435 41.589 42.059 -0.058 0.000 0.903 28 L HN 0.504 nan 8.230 nan 0.000 0.435 29 D N -0.323 120.084 120.400 0.012 0.000 2.092 29 D HA -0.300 4.341 4.640 0.003 0.000 0.193 29 D C 2.160 178.471 176.300 0.019 0.000 0.994 29 D CA 1.658 55.685 54.000 0.044 0.000 0.828 29 D CB 0.056 40.883 40.800 0.045 0.000 0.963 29 D HN 0.208 nan 8.370 nan 0.000 0.450 30 Q N -1.035 118.759 119.800 -0.011 0.000 2.084 30 Q HA -0.090 4.252 4.340 0.003 0.000 0.202 30 Q C 1.722 177.719 176.000 -0.006 0.000 0.978 30 Q CA 0.886 56.681 55.803 -0.014 0.000 0.844 30 Q CB -0.061 28.656 28.738 -0.035 0.000 0.898 30 Q HN 0.266 nan 8.270 nan 0.000 0.426 31 L N -0.497 120.720 121.223 -0.009 0.000 2.633 31 L HA 0.053 4.395 4.340 0.003 0.000 0.235 31 L C 1.327 178.209 176.870 0.019 0.000 1.163 31 L CA 1.752 56.592 54.840 -0.000 0.000 0.859 31 L CB -0.948 41.103 42.059 -0.013 0.000 0.973 31 L HN 0.524 nan 8.230 nan 0.000 0.451 32 G N -1.433 107.385 108.800 0.030 0.000 2.135 32 G HA2 -0.097 3.864 3.960 0.003 0.000 0.183 32 G HA3 -0.097 3.864 3.960 0.003 0.000 0.183 32 G C 0.356 175.297 174.900 0.069 0.000 1.004 32 G CA -0.021 45.105 45.100 0.043 0.000 0.677 32 G HN 0.644 nan 8.290 nan 0.000 0.512 33 A N 0.527 123.399 122.820 0.088 0.000 2.301 33 A HA 0.744 5.066 4.320 0.003 0.000 0.312 33 A C 0.444 178.117 177.584 0.148 0.000 1.182 33 A CA -0.407 51.727 52.037 0.162 0.000 0.826 33 A CB 0.720 19.823 19.000 0.172 0.000 1.134 33 A HN 0.453 nan 8.150 nan 0.000 0.501 34 K N 2.523 123.009 120.400 0.143 0.000 2.123 34 K HA 0.703 5.025 4.320 0.003 0.000 0.259 34 K C -1.358 175.294 176.600 0.086 0.000 0.960 34 K CA -0.463 55.873 56.287 0.081 0.000 0.872 34 K CB 1.852 34.377 32.500 0.041 0.000 1.079 34 K HN 0.532 nan 8.250 nan 0.000 0.440 35 L N 2.252 123.493 121.223 0.029 0.000 2.493 35 L HA 0.404 4.746 4.340 0.003 0.000 0.265 35 L C -1.386 175.369 176.870 -0.192 0.000 0.954 35 L CA -0.920 53.886 54.840 -0.057 0.000 0.844 35 L CB 2.337 44.392 42.059 -0.007 0.000 1.302 35 L HN 0.424 nan 8.230 nan 0.000 0.405 36 V N 3.542 123.268 119.914 -0.313 0.000 2.914 36 V HA 0.619 4.740 4.120 0.003 0.000 0.314 36 V C -1.061 174.682 176.094 -0.586 0.000 1.084 36 V CA -0.501 61.641 62.300 -0.263 0.000 0.963 36 V CB 2.519 34.401 31.823 0.099 0.000 1.025 36 V HN 0.481 nan 8.190 nan 0.000 0.432 37 F N 1.035 121.129 119.950 0.240 0.000 2.565 37 F HA 0.734 5.262 4.527 0.002 0.000 0.313 37 F C 0.375 176.294 175.800 0.199 0.000 1.091 37 F CA -0.527 57.593 58.000 0.201 0.000 0.915 37 F CB 2.344 41.445 39.000 0.167 0.000 1.208 37 F HN 0.578 nan 8.300 nan 0.000 0.453 38 T N -0.665 114.105 114.554 0.359 0.000 2.883 38 T HA 0.836 5.188 4.350 0.003 0.000 0.284 38 T C -1.598 173.259 174.700 0.261 0.000 1.041 38 T CA -0.694 61.527 62.100 0.202 0.000 1.007 38 T CB 2.282 71.183 68.868 0.056 0.000 1.220 38 T HN 0.883 nan 8.240 nan 0.000 0.552 39 Y N -1.492 118.859 120.300 0.086 0.000 2.465 39 Y HA 0.626 5.177 4.550 0.002 0.000 0.323 39 Y C 0.165 176.078 175.900 0.022 0.000 1.191 39 Y CA -1.306 56.821 58.100 0.044 0.000 1.082 39 Y CB 0.908 39.384 38.460 0.026 0.000 1.334 39 Y HN 0.709 nan 8.280 nan 0.000 0.449 40 R N 2.028 122.699 120.500 0.286 0.000 2.087 40 R HA 0.330 4.672 4.340 0.003 0.000 0.216 40 R C -0.034 176.422 176.300 0.260 0.000 1.114 40 R CA 0.604 56.819 56.100 0.192 0.000 1.002 40 R CB 0.328 30.688 30.300 0.100 0.000 0.903 40 R HN 0.664 nan 8.270 nan 0.000 0.445 41 K N 0.424 120.955 120.400 0.217 0.000 2.139 41 K HA 0.058 4.380 4.320 0.003 0.000 0.243 41 K C 0.624 177.195 176.600 -0.048 0.000 0.983 41 K CA -0.311 56.036 56.287 0.100 0.000 0.890 41 K CB 1.342 33.854 32.500 0.020 0.000 1.090 41 K HN 0.094 nan 8.250 nan 0.000 0.445 42 E N 1.914 122.070 120.200 -0.073 0.000 2.472 42 E HA -0.198 4.154 4.350 0.003 0.000 0.200 42 E C 1.146 177.489 176.600 -0.429 0.000 1.046 42 E CA 1.094 57.408 56.400 -0.143 0.000 0.871 42 E CB 0.256 29.934 29.700 -0.035 0.000 0.806 42 E HN 0.495 nan 8.360 nan 0.000 0.533 43 R N 0.333 120.599 120.500 -0.390 0.000 2.702 43 R HA 0.140 4.482 4.340 0.003 0.000 0.223 43 R C 1.130 177.277 176.300 -0.256 0.000 0.953 43 R CA 0.560 56.509 56.100 -0.250 0.000 1.068 43 R CB -0.164 30.052 30.300 -0.140 0.000 1.600 43 R HN 0.023 nan 8.270 nan 0.000 0.602 44 S N 1.743 117.278 115.700 -0.276 0.000 2.547 44 S HA -0.034 4.438 4.470 0.003 0.000 0.235 44 S C 1.694 176.116 174.600 -0.296 0.000 0.980 44 S CA 1.074 59.143 58.200 -0.218 0.000 0.941 44 S CB -0.256 62.862 63.200 -0.138 0.000 0.763 44 S HN 0.405 nan 8.310 nan 0.000 0.532 45 R N 1.499 121.726 120.500 -0.455 0.000 2.189 45 R HA 0.151 4.493 4.340 0.003 0.000 0.203 45 R C 1.587 177.715 176.300 -0.287 0.000 1.012 45 R CA 0.335 56.182 56.100 -0.422 0.000 1.015 45 R CB -0.099 29.855 30.300 -0.577 0.000 0.938 45 R HN 0.075 nan 8.270 nan 0.000 0.472 46 K N 1.194 121.435 120.400 -0.265 0.000 2.077 46 K HA -0.229 4.093 4.320 0.003 0.000 0.213 46 K C 1.695 178.188 176.600 -0.178 0.000 1.051 46 K CA 2.036 58.214 56.287 -0.182 0.000 0.929 46 K CB -0.070 32.343 32.500 -0.146 0.000 0.715 46 K HN 0.450 nan 8.250 nan 0.000 0.451 47 E N -0.173 119.905 120.200 -0.202 0.000 2.099 47 E HA -0.002 4.350 4.350 0.003 0.000 0.191 47 E C 2.046 178.503 176.600 -0.238 0.000 0.962 47 E CA -0.110 56.173 56.400 -0.195 0.000 0.826 47 E CB 0.215 29.801 29.700 -0.189 0.000 0.788 47 E HN 0.062 nan 8.360 nan 0.000 0.461 48 L N 2.135 123.190 121.223 -0.280 0.000 2.137 48 L HA -0.252 4.090 4.340 0.003 0.000 0.213 48 L C 2.313 179.018 176.870 -0.275 0.000 1.085 48 L CA 1.823 56.456 54.840 -0.345 0.000 0.760 48 L CB -1.374 40.489 42.059 -0.326 0.000 0.893 48 L HN 0.322 nan 8.230 nan 0.000 0.434 49 E N 0.641 120.725 120.200 -0.193 0.000 2.023 49 E HA -0.325 4.027 4.350 0.003 0.000 0.196 49 E C 2.013 178.541 176.600 -0.121 0.000 1.003 49 E CA 1.546 57.866 56.400 -0.132 0.000 0.809 49 E CB -0.508 29.129 29.700 -0.105 0.000 0.755 49 E HN 0.274 nan 8.360 nan 0.000 0.449 50 K N 0.842 121.166 120.400 -0.127 0.000 2.366 50 K HA -0.098 4.224 4.320 0.003 0.000 0.202 50 K C 0.615 177.142 176.600 -0.122 0.000 1.045 50 K CA 0.761 56.983 56.287 -0.107 0.000 0.934 50 K CB -0.134 32.300 32.500 -0.111 0.000 0.746 50 K HN 0.124 nan 8.250 nan 0.000 0.470 51 L N 2.374 123.480 121.223 -0.195 0.000 2.315 51 L HA 0.321 4.663 4.340 0.003 0.000 0.278 51 L C -0.419 176.369 176.870 -0.137 0.000 1.088 51 L CA -0.180 54.492 54.840 -0.280 0.000 0.899 51 L CB 0.065 41.780 42.059 -0.573 0.000 1.277 51 L HN 0.359 nan 8.230 nan 0.000 0.431 52 L N 1.092 122.330 121.223 0.024 0.000 2.759 52 L HA -0.030 4.311 4.340 0.003 0.000 0.314 52 L C -0.499 176.401 176.870 0.050 0.000 0.741 52 L CA -0.833 54.037 54.840 0.049 0.000 1.144 52 L CB 0.380 42.438 42.059 -0.001 0.000 1.763 52 L HN 0.327 nan 8.230 nan 0.000 0.345 53 E N 1.154 121.373 120.200 0.031 0.000 3.655 53 E HA -0.085 4.267 4.350 0.003 0.000 0.282 53 E C -0.049 176.579 176.600 0.047 0.000 0.811 53 E CA 1.716 58.137 56.400 0.036 0.000 0.985 53 E CB -0.136 29.577 29.700 0.021 0.000 0.926 53 E HN 0.490 nan 8.360 nan 0.000 0.560 54 Q N 2.777 122.608 119.800 0.050 0.000 2.425 54 Q HA -0.189 4.153 4.340 0.003 0.000 0.232 54 Q C 0.154 176.201 176.000 0.080 0.000 0.676 54 Q CA 1.090 56.938 55.803 0.076 0.000 1.297 54 Q CB -1.633 27.180 28.738 0.125 0.000 1.125 54 Q HN 0.638 nan 8.270 nan 0.000 0.873 55 L N -1.292 119.964 121.223 0.054 0.000 5.174 55 L HA -0.238 4.104 4.340 0.003 0.000 0.420 55 L C -0.118 176.782 176.870 0.050 0.000 0.973 55 L CA 1.933 56.799 54.840 0.044 0.000 1.381 55 L CB -1.235 40.847 42.059 0.038 0.000 1.819 55 L HN 0.660 nan 8.230 nan 0.000 0.645 56 N N -0.343 118.400 118.700 0.072 0.000 2.456 56 N HA 0.359 5.101 4.740 0.003 0.000 0.288 56 N C 0.648 176.183 175.510 0.042 0.000 1.059 56 N CA 0.070 53.159 53.050 0.065 0.000 0.946 56 N CB 1.503 40.065 38.487 0.126 0.000 1.150 56 N HN 0.242 nan 8.380 nan 0.000 0.479 57 Q N 1.352 121.155 119.800 0.005 0.000 2.442 57 Q HA 0.322 4.664 4.340 0.003 0.000 0.228 57 Q C -1.706 174.279 176.000 -0.025 0.000 0.902 57 Q CA 0.537 56.338 55.803 -0.004 0.000 0.933 57 Q CB -0.641 28.098 28.738 0.002 0.000 1.071 57 Q HN 0.518 nan 8.270 nan 0.000 0.562 58 P HA 0.286 nan 4.420 nan 0.000 0.330 58 P C -0.540 176.585 177.300 -0.291 0.000 1.174 58 P CA -0.649 62.399 63.100 -0.087 0.000 0.879 58 P CB 1.223 32.904 31.700 -0.033 0.000 1.353 59 E N -0.068 120.012 120.200 -0.200 0.000 2.072 59 E HA 0.122 4.474 4.350 0.003 0.000 0.191 59 E C 0.617 177.232 176.600 0.026 0.000 0.985 59 E CA 0.893 57.320 56.400 0.045 0.000 0.801 59 E CB -0.531 29.274 29.700 0.174 0.000 0.750 59 E HN 0.382 nan 8.360 nan 0.000 0.452 60 A N 1.531 124.387 122.820 0.060 0.000 2.690 60 A HA 0.297 4.619 4.320 0.003 0.000 0.342 60 A C -1.022 176.718 177.584 0.258 0.000 1.410 60 A CA -0.666 51.408 52.037 0.061 0.000 0.958 60 A CB -0.436 18.667 19.000 0.173 0.000 1.153 60 A HN 0.305 nan 8.150 nan 0.000 0.497 61 H N 0.117 119.220 119.070 0.056 0.000 2.557 61 H HA -0.150 4.408 4.556 0.003 0.000 0.319 61 H C -0.006 175.293 175.328 -0.048 0.000 1.102 61 H CA 0.512 56.576 56.048 0.026 0.000 1.126 61 H CB -1.652 28.235 29.762 0.208 0.000 1.498 61 H HN 0.445 nan 8.280 nan 0.000 0.411 62 L N -0.262 120.944 121.223 -0.029 0.000 2.417 62 L HA 0.386 4.728 4.340 0.003 0.000 0.268 62 L C 0.708 177.306 176.870 -0.454 0.000 1.158 62 L CA 0.116 54.980 54.840 0.040 0.000 0.819 62 L CB -0.071 42.108 42.059 0.199 0.000 1.112 62 L HN 0.198 nan 8.230 nan 0.000 0.458 63 Y N -0.187 120.121 120.300 0.014 0.000 2.609 63 Y HA 0.426 4.978 4.550 0.002 0.000 0.336 63 Y C -0.134 175.438 175.900 -0.546 0.000 1.129 63 Y CA -0.824 57.145 58.100 -0.217 0.000 1.040 63 Y CB 1.868 40.205 38.460 -0.205 0.000 1.310 63 Y HN 0.560 nan 8.280 nan 0.000 0.460 64 Q N 3.348 122.672 119.800 -0.793 0.000 2.340 64 Q HA 0.778 5.120 4.340 0.003 0.000 0.268 64 Q C -1.964 173.699 176.000 -0.561 0.000 1.031 64 Q CA -0.631 54.304 55.803 -1.447 0.000 0.804 64 Q CB 1.613 29.461 28.738 -1.483 0.000 1.286 64 Q HN 0.701 nan 8.270 nan 0.000 0.448 65 I N 3.351 123.713 120.570 -0.347 0.000 2.586 65 I HA 0.129 4.301 4.170 0.003 0.000 0.288 65 I C -0.317 175.746 176.117 -0.089 0.000 1.147 65 I CA -0.502 60.681 61.300 -0.195 0.000 1.047 65 I CB 1.829 39.685 38.000 -0.239 0.000 1.244 65 I HN 0.824 nan 8.210 nan 0.000 0.429 66 D N 4.883 125.255 120.400 -0.046 0.000 2.333 66 D HA -0.064 4.578 4.640 0.003 0.000 0.208 66 D C 1.261 177.574 176.300 0.022 0.000 0.984 66 D CA 0.563 54.565 54.000 0.002 0.000 0.873 66 D CB 0.606 41.414 40.800 0.014 0.000 0.935 66 D HN 0.330 nan 8.370 nan 0.000 0.521 67 V N 0.386 120.319 119.914 0.031 0.000 5.306 67 V HA -0.286 3.836 4.120 0.003 0.000 0.296 67 V C -1.362 174.777 176.094 0.075 0.000 0.463 67 V CA 1.846 64.192 62.300 0.077 0.000 0.715 67 V CB -1.693 30.183 31.823 0.090 0.000 0.548 67 V HN 0.568 nan 8.190 nan 0.000 1.307 68 Q N 1.141 120.971 119.800 0.051 0.000 3.064 68 Q HA 0.710 5.052 4.340 0.003 0.000 0.258 68 Q C -0.298 175.725 176.000 0.037 0.000 0.972 68 Q CA 0.516 56.343 55.803 0.040 0.000 0.761 68 Q CB 1.611 30.351 28.738 0.004 0.000 1.281 68 Q HN 0.800 nan 8.270 nan 0.000 0.455 69 S N -0.679 115.055 115.700 0.058 0.000 2.548 69 S HA 0.152 4.624 4.470 0.003 0.000 0.168 69 S C -0.427 174.209 174.600 0.061 0.000 1.068 69 S CA -0.754 57.472 58.200 0.044 0.000 1.129 69 S CB 0.486 63.701 63.200 0.024 0.000 1.435 69 S HN 0.206 nan 8.310 nan 0.000 0.410 70 D N 2.704 123.145 120.400 0.069 0.000 2.126 70 D HA -0.175 4.466 4.640 0.003 0.000 0.190 70 D C 1.715 178.052 176.300 0.061 0.000 1.001 70 D CA 1.745 55.794 54.000 0.081 0.000 0.841 70 D CB 0.083 40.925 40.800 0.070 0.000 0.949 70 D HN 0.723 nan 8.370 nan 0.000 0.446 71 E N 0.307 120.530 120.200 0.039 0.000 2.481 71 E HA -0.065 4.287 4.350 0.003 0.000 0.195 71 E C 1.679 178.289 176.600 0.016 0.000 1.047 71 E CA 0.114 56.531 56.400 0.029 0.000 0.867 71 E CB 0.071 29.783 29.700 0.019 0.000 0.858 71 E HN 0.499 nan 8.360 nan 0.000 0.513 72 E N 0.995 121.202 120.200 0.012 0.000 2.076 72 E HA -0.119 4.233 4.350 0.003 0.000 0.190 72 E C 2.226 178.797 176.600 -0.049 0.000 0.979 72 E CA 1.226 57.614 56.400 -0.020 0.000 0.807 72 E CB 0.290 29.973 29.700 -0.027 0.000 0.761 72 E HN 0.186 nan 8.360 nan 0.000 0.454 73 V N -0.637 119.272 119.914 -0.007 0.000 2.548 73 V HA -0.158 3.964 4.120 0.003 0.000 0.249 73 V C 2.175 178.321 176.094 0.086 0.000 1.055 73 V CA 1.011 63.295 62.300 -0.028 0.000 1.065 73 V CB -0.744 31.152 31.823 0.123 0.000 0.681 73 V HN 0.200 nan 8.190 nan 0.000 0.462 74 I N 2.012 122.653 120.570 0.119 0.000 2.118 74 I HA -0.267 3.905 4.170 0.003 0.000 0.241 74 I C 1.794 177.941 176.117 0.051 0.000 1.070 74 I CA 2.540 63.909 61.300 0.115 0.000 1.327 74 I CB -0.830 37.216 38.000 0.078 0.000 1.034 74 I HN 0.397 nan 8.210 nan 0.000 0.405 75 N N 0.702 119.398 118.700 -0.006 0.000 2.313 75 N HA 0.089 4.830 4.740 0.003 0.000 0.207 75 N C 1.310 176.767 175.510 -0.088 0.000 1.141 75 N CA 0.482 53.515 53.050 -0.027 0.000 0.830 75 N CB 0.481 38.960 38.487 -0.014 0.000 1.008 75 N HN 0.346 nan 8.380 nan 0.000 0.481 76 G N -0.071 108.638 108.800 -0.151 0.000 2.508 76 G HA2 -0.076 3.886 3.960 0.003 0.000 0.212 76 G HA3 -0.076 3.886 3.960 0.003 0.000 0.212 76 G C 0.917 175.521 174.900 -0.494 0.000 1.206 76 G CA 0.083 44.962 45.100 -0.368 0.000 0.822 76 G HN 0.223 nan 8.290 nan 0.000 0.550 77 F N 0.824 120.674 119.950 -0.166 0.000 2.367 77 F HA 0.194 4.723 4.527 0.002 0.000 0.298 77 F C 2.534 178.217 175.800 -0.194 0.000 1.094 77 F CA 0.969 58.851 58.000 -0.196 0.000 1.409 77 F CB 0.247 39.176 39.000 -0.118 0.000 1.064 77 F HN 0.176 nan 8.300 nan 0.000 0.528 78 E N 0.183 120.396 120.200 0.021 0.000 2.072 78 E HA -0.209 4.142 4.350 0.003 0.000 0.190 78 E C 2.214 178.774 176.600 -0.067 0.000 0.982 78 E CA 0.653 57.048 56.400 -0.009 0.000 0.803 78 E CB 0.023 29.723 29.700 -0.001 0.000 0.755 78 E HN 0.174 nan 8.360 nan 0.000 0.453 79 Q N 1.265 120.996 119.800 -0.114 0.000 1.967 79 Q HA -0.210 4.132 4.340 0.003 0.000 0.210 79 Q C 2.235 178.110 176.000 -0.208 0.000 1.005 79 Q CA 1.916 57.646 55.803 -0.122 0.000 0.862 79 Q CB -0.760 27.898 28.738 -0.133 0.000 0.939 79 Q HN 0.430 nan 8.270 nan 0.000 0.417 80 I N -0.356 119.866 120.570 -0.580 0.000 2.248 80 I HA -0.282 3.889 4.170 0.003 0.000 0.248 80 I C 2.195 178.183 176.117 -0.215 0.000 1.107 80 I CA 1.224 62.173 61.300 -0.584 0.000 1.373 80 I CB -1.057 36.642 38.000 -0.501 0.000 1.055 80 I HN 0.292 nan 8.210 nan 0.000 0.418 81 G N 1.522 110.233 108.800 -0.147 0.000 2.545 81 G HA2 -0.276 3.686 3.960 0.003 0.000 0.217 81 G HA3 -0.276 3.686 3.960 0.003 0.000 0.217 81 G C 1.699 176.564 174.900 -0.058 0.000 1.218 81 G CA 0.802 45.861 45.100 -0.068 0.000 0.787 81 G HN 0.343 nan 8.290 nan 0.000 0.571 82 K N 0.281 120.651 120.400 -0.049 0.000 2.281 82 K HA -0.075 4.247 4.320 0.003 0.000 0.203 82 K C 2.053 178.636 176.600 -0.028 0.000 1.046 82 K CA 1.337 57.605 56.287 -0.031 0.000 0.938 82 K CB -0.024 32.464 32.500 -0.019 0.000 0.737 82 K HN 0.256 nan 8.250 nan 0.000 0.458 83 D N -0.326 120.048 120.400 -0.044 0.000 2.110 83 D HA -0.118 4.524 4.640 0.003 0.000 0.202 83 D C 2.022 178.265 176.300 -0.095 0.000 0.975 83 D CA 1.404 55.369 54.000 -0.059 0.000 0.839 83 D CB -0.248 40.541 40.800 -0.018 0.000 0.996 83 D HN 0.121 nan 8.370 nan 0.000 0.464 84 V N -2.689 117.166 119.914 -0.099 0.000 2.374 84 V HA 0.500 4.622 4.120 0.003 0.000 0.241 84 V C 1.232 177.324 176.094 -0.003 0.000 1.034 84 V CA 1.243 63.523 62.300 -0.034 0.000 1.037 84 V CB -0.612 31.220 31.823 0.015 0.000 0.682 84 V HN 0.318 nan 8.190 nan 0.000 0.463 85 G N 0.681 109.466 108.800 -0.024 0.000 2.325 85 G HA2 0.030 3.991 3.960 0.003 0.000 0.285 85 G HA3 0.030 3.991 3.960 0.003 0.000 0.285 85 G C -0.932 173.945 174.900 -0.039 0.000 1.303 85 G CA -0.338 44.748 45.100 -0.024 0.000 0.970 85 G HN 0.795 nan 8.290 nan 0.000 0.490 86 N N -0.813 117.861 118.700 -0.045 0.000 2.405 86 N HA 0.618 5.359 4.740 0.003 0.000 0.269 86 N C -0.926 174.536 175.510 -0.080 0.000 1.249 86 N CA -0.350 52.664 53.050 -0.061 0.000 0.974 86 N CB 1.957 40.407 38.487 -0.062 0.000 1.204 86 N HN 0.414 nan 8.380 nan 0.000 0.565 87 I N -0.378 120.128 120.570 -0.106 0.000 2.740 87 I HA 0.155 4.326 4.170 0.003 0.000 0.303 87 I C 0.485 176.467 176.117 -0.224 0.000 1.044 87 I CA -1.066 60.138 61.300 -0.160 0.000 1.064 87 I CB 1.744 39.669 38.000 -0.126 0.000 1.249 87 I HN 0.561 nan 8.210 nan 0.000 0.433 88 D N 3.244 123.384 120.400 -0.433 0.000 2.333 88 D HA 0.244 4.886 4.640 0.003 0.000 0.208 88 D C 0.436 176.631 176.300 -0.175 0.000 0.984 88 D CA 0.762 54.507 54.000 -0.424 0.000 0.873 88 D CB 0.801 41.249 40.800 -0.586 0.000 0.935 88 D HN 0.692 nan 8.370 nan 0.000 0.521 89 G N -0.516 108.197 108.800 -0.146 0.000 2.321 89 G HA2 0.291 4.253 3.960 0.003 0.000 0.298 89 G HA3 0.291 4.253 3.960 0.003 0.000 0.298 89 G C -1.900 173.125 174.900 0.210 0.000 1.385 89 G CA -0.676 44.512 45.100 0.146 0.000 0.856 89 G HN -0.031 nan 8.290 nan 0.000 0.584 90 V N 0.079 120.114 119.914 0.201 0.000 2.876 90 V HA 0.632 4.754 4.120 0.003 0.000 0.312 90 V C -1.398 174.835 176.094 0.232 0.000 1.085 90 V CA -0.724 61.697 62.300 0.201 0.000 0.945 90 V CB 2.145 34.033 31.823 0.108 0.000 1.017 90 V HN 0.897 nan 8.190 nan 0.000 0.428 91 Y N 4.475 124.872 120.300 0.163 0.000 2.587 91 Y HA 0.461 5.013 4.550 0.003 0.000 0.328 91 Y C 0.120 176.133 175.900 0.189 0.000 0.980 91 Y CA -0.368 57.822 58.100 0.151 0.000 1.272 91 Y CB 0.201 38.734 38.460 0.122 0.000 1.094 91 Y HN 0.768 nan 8.280 nan 0.000 0.503 92 H N 3.194 122.049 119.070 -0.358 0.000 2.505 92 H HA 0.407 4.964 4.556 0.003 0.000 0.351 92 H C -0.563 174.555 175.328 -0.350 0.000 1.151 92 H CA 0.125 56.050 56.048 -0.206 0.000 1.339 92 H CB 1.770 31.462 29.762 -0.117 0.000 1.483 92 H HN 0.664 nan 8.280 nan 0.000 0.558 121 S N 3.439 119.139 115.700 0.000 0.000 2.630 121 S HA 0.178 4.650 4.470 0.003 0.000 0.173 121 S C -0.478 174.149 174.600 0.045 0.000 1.048 121 S CA -0.158 58.054 58.200 0.019 0.000 1.172 121 S CB 0.606 63.815 63.200 0.014 0.000 1.638 121 S HN 0.634 nan 8.310 nan 0.000 0.429 122 S N 1.830 117.572 115.700 0.070 0.000 2.610 122 S HA 0.587 5.059 4.470 0.003 0.000 0.273 122 S C -0.482 174.210 174.600 0.154 0.000 1.274 122 S CA -0.507 57.751 58.200 0.096 0.000 1.023 122 S CB 0.622 63.892 63.200 0.117 0.000 0.962 122 S HN 0.641 nan 8.310 nan 0.000 0.523 123 Y N 2.292 122.605 120.300 0.021 0.000 2.331 123 Y HA 0.576 5.128 4.550 0.003 0.000 0.338 123 Y C -0.044 175.881 175.900 0.042 0.000 0.976 123 Y CA -0.736 57.366 58.100 0.003 0.000 1.137 123 Y CB 1.156 39.615 38.460 -0.002 0.000 1.172 123 Y HN 0.672 nan 8.280 nan 0.000 0.478 124 S N 5.046 121.095 115.700 0.581 0.000 3.082 124 S HA 0.061 4.532 4.470 0.003 0.000 0.253 124 S C -0.041 174.724 174.600 0.274 0.000 0.961 124 S CA -0.268 58.283 58.200 0.585 0.000 1.129 124 S CB 0.472 63.926 63.200 0.423 0.000 1.083 124 S HN 0.805 nan 8.310 nan 0.000 0.605 125 L N 0.775 121.992 121.223 -0.010 0.000 2.547 125 L HA 0.399 4.741 4.340 0.003 0.000 0.218 125 L C 1.848 178.574 176.870 -0.241 0.000 1.048 125 L CA 1.131 55.789 54.840 -0.305 0.000 0.859 125 L CB -0.607 41.165 42.059 -0.479 0.000 1.128 125 L HN 0.139 nan 8.230 nan 0.000 0.483 126 T N 1.297 115.647 114.554 -0.341 0.000 2.622 126 T HA -0.137 4.214 4.350 0.003 0.000 0.266 126 T C 1.874 176.459 174.700 -0.192 0.000 1.047 126 T CA 2.540 64.428 62.100 -0.354 0.000 1.159 126 T CB -0.407 67.966 68.868 -0.824 0.000 0.863 126 T HN 0.342 nan 8.240 nan 0.000 0.422 127 I N 0.992 121.379 120.570 -0.305 0.000 2.090 127 I HA -0.152 4.019 4.170 0.003 0.000 0.236 127 I C 2.479 178.613 176.117 0.029 0.000 1.064 127 I CA 0.989 62.263 61.300 -0.042 0.000 1.324 127 I CB -1.197 36.872 38.000 0.116 0.000 1.044 127 I HN 0.019 nan 8.210 nan 0.000 0.399 128 V N 1.259 121.228 119.914 0.092 0.000 2.481 128 V HA -0.391 3.731 4.120 0.003 0.000 0.263 128 V C 2.459 178.476 176.094 -0.127 0.000 1.108 128 V CA 2.347 64.728 62.300 0.136 0.000 1.113 128 V CB -1.063 30.905 31.823 0.242 0.000 0.684 128 V HN 0.643 nan 8.190 nan 0.000 0.467 129 A N -2.638 120.088 122.820 -0.157 0.000 1.993 129 A HA 0.031 4.353 4.320 0.003 0.000 0.207 129 A C 1.950 179.346 177.584 -0.313 0.000 1.224 129 A CA 0.329 52.205 52.037 -0.269 0.000 0.749 129 A CB -0.331 18.484 19.000 -0.308 0.000 0.884 129 A HN 0.607 nan 8.150 nan 0.000 0.467 130 H N -0.103 118.864 119.070 -0.170 0.000 2.548 130 H HA 0.061 4.619 4.556 0.003 0.000 0.268 130 H C 1.265 176.501 175.328 -0.154 0.000 0.975 130 H CA 0.965 56.925 56.048 -0.146 0.000 1.195 130 H CB 0.402 30.092 29.762 -0.121 0.000 1.397 130 H HN 0.467 nan 8.280 nan 0.000 0.572 131 E N 0.929 121.072 120.200 -0.095 0.000 2.060 131 E HA -0.008 4.343 4.350 0.003 0.000 0.189 131 E C 2.479 178.854 176.600 -0.376 0.000 0.974 131 E CA 0.649 56.946 56.400 -0.173 0.000 0.808 131 E CB -0.231 29.422 29.700 -0.080 0.000 0.768 131 E HN 0.320 nan 8.360 nan 0.000 0.453 132 A N 2.574 125.006 122.820 -0.646 0.000 1.915 132 A HA -0.297 4.025 4.320 0.003 0.000 0.220 132 A C 2.115 179.518 177.584 -0.302 0.000 1.198 132 A CA 2.111 53.807 52.037 -0.567 0.000 0.647 132 A CB -0.591 18.102 19.000 -0.511 0.000 0.825 132 A HN 0.102 nan 8.150 nan 0.000 0.456 133 K N 0.277 120.536 120.400 -0.235 0.000 2.066 133 K HA -0.249 4.073 4.320 0.003 0.000 0.221 133 K C 1.553 178.082 176.600 -0.118 0.000 1.056 133 K CA 2.270 58.462 56.287 -0.157 0.000 0.950 133 K CB -0.326 32.104 32.500 -0.117 0.000 0.726 133 K HN 0.780 nan 8.250 nan 0.000 0.456 134 K N 1.373 121.708 120.400 -0.108 0.000 2.706 134 K HA 0.002 4.324 4.320 0.003 0.000 0.217 134 K C 1.325 177.875 176.600 -0.083 0.000 1.019 134 K CA 0.407 56.647 56.287 -0.078 0.000 1.181 134 K CB -0.159 32.308 32.500 -0.056 0.000 0.940 134 K HN 0.257 nan 8.250 nan 0.000 0.491 135 L N -3.263 117.897 121.223 -0.105 0.000 2.948 135 L HA 0.381 4.722 4.340 0.003 0.000 0.259 135 L C 0.441 177.262 176.870 -0.083 0.000 1.136 135 L CA -0.656 54.133 54.840 -0.084 0.000 0.959 135 L CB -0.180 41.833 42.059 -0.077 0.000 1.370 135 L HN 0.031 nan 8.230 nan 0.000 0.552 136 M N 4.167 123.710 119.600 -0.095 0.000 2.725 136 M HA 0.247 4.729 4.480 0.003 0.000 0.322 136 M C -1.783 174.477 176.300 -0.067 0.000 1.393 136 M CA -0.996 54.253 55.300 -0.084 0.000 1.452 136 M CB 0.757 33.302 32.600 -0.092 0.000 1.242 136 M HN -0.109 nan 8.290 nan 0.000 0.487 137 P HA 0.089 nan 4.420 nan 0.000 0.252 137 P C 0.461 177.740 177.300 -0.036 0.000 1.211 137 P CA 0.640 63.714 63.100 -0.043 0.000 0.824 137 P CB 0.581 32.258 31.700 -0.039 0.000 1.077 138 E N -0.006 120.173 120.200 -0.036 0.000 2.307 138 E HA 0.320 4.672 4.350 0.003 0.000 0.195 138 E C 1.357 177.939 176.600 -0.030 0.000 0.975 138 E CA 0.755 57.137 56.400 -0.029 0.000 0.878 138 E CB 0.315 30.000 29.700 -0.026 0.000 0.845 138 E HN 0.266 nan 8.360 nan 0.000 0.488 139 G N -0.884 107.893 108.800 -0.038 0.000 2.315 139 G HA2 0.343 4.304 3.960 0.003 0.000 0.296 139 G HA3 0.343 4.304 3.960 0.003 0.000 0.296 139 G C -0.045 174.831 174.900 -0.039 0.000 1.289 139 G CA -0.069 45.007 45.100 -0.039 0.000 0.996 139 G HN 0.511 nan 8.290 nan 0.000 0.487 140 G N -1.883 106.898 108.800 -0.030 0.000 2.452 140 G HA2 0.713 4.674 3.960 0.003 0.000 0.224 140 G HA3 0.713 4.674 3.960 0.003 0.000 0.224 140 G C -0.777 174.117 174.900 -0.010 0.000 1.208 140 G CA 1.032 46.130 45.100 -0.004 0.000 0.946 140 G HN 2.004 nan 8.290 nan 0.000 0.481 141 S N -1.260 114.450 115.700 0.017 0.000 2.570 141 S HA 0.809 5.280 4.470 0.003 0.000 0.270 141 S C -1.620 172.998 174.600 0.031 0.000 1.149 141 S CA -0.484 57.724 58.200 0.013 0.000 0.837 141 S CB 1.367 64.592 63.200 0.042 0.000 1.124 141 S HN 0.824 nan 8.310 nan 0.000 0.465 142 I N 2.000 122.569 120.570 -0.003 0.000 2.710 142 I HA 0.487 4.659 4.170 0.003 0.000 0.290 142 I C -1.430 174.666 176.117 -0.036 0.000 1.318 142 I CA -0.623 60.669 61.300 -0.013 0.000 1.045 142 I CB 2.224 40.185 38.000 -0.065 0.000 1.307 142 I HN 0.342 nan 8.210 nan 0.000 0.424 143 V N 4.262 124.150 119.914 -0.044 0.000 2.686 143 V HA 0.921 5.043 4.120 0.003 0.000 0.306 143 V C -0.646 175.311 176.094 -0.230 0.000 1.065 143 V CA -0.418 61.834 62.300 -0.080 0.000 0.894 143 V CB 1.928 33.757 31.823 0.011 0.000 1.004 143 V HN 0.840 nan 8.190 nan 0.000 0.424 144 A N 2.785 125.488 122.820 -0.194 0.000 2.520 144 A HA 0.895 5.217 4.320 0.003 0.000 0.298 144 A C -0.610 176.918 177.584 -0.093 0.000 1.051 144 A CA -0.569 51.371 52.037 -0.162 0.000 0.690 144 A CB 2.189 21.124 19.000 -0.108 0.000 1.281 144 A HN 0.669 nan 8.150 nan 0.000 0.402 145 T N 1.876 116.405 114.554 -0.041 0.000 2.930 145 T HA 0.467 4.819 4.350 0.003 0.000 0.313 145 T C 0.013 174.771 174.700 0.097 0.000 1.019 145 T CA -0.134 61.989 62.100 0.039 0.000 1.004 145 T CB 1.217 70.145 68.868 0.099 0.000 0.987 145 T HN 0.704 nan 8.240 nan 0.000 0.456 146 T N 2.669 117.279 114.554 0.093 0.000 2.788 146 T HA 0.560 4.911 4.350 0.003 0.000 0.287 146 T C -1.055 173.771 174.700 0.210 0.000 1.007 146 T CA -0.113 62.056 62.100 0.115 0.000 1.005 146 T CB 0.401 69.322 68.868 0.088 0.000 1.012 146 T HN 0.532 nan 8.240 nan 0.000 0.530 165 A N -0.106 122.752 122.820 0.064 0.000 2.504 165 A HA 0.134 4.456 4.320 0.003 0.000 0.233 165 A C 0.109 177.727 177.584 0.055 0.000 1.079 165 A CA 0.429 52.503 52.037 0.062 0.000 1.080 165 A CB 0.200 19.231 19.000 0.052 0.000 1.144 165 A HN 0.558 nan 8.150 nan 0.000 0.491 166 S N 1.358 117.090 115.700 0.053 0.000 2.566 166 S HA 0.510 4.982 4.470 0.003 0.000 0.280 166 S C -0.033 174.602 174.600 0.058 0.000 1.343 166 S CA 1.017 59.249 58.200 0.054 0.000 1.036 166 S CB 0.684 63.915 63.200 0.051 0.000 0.866 166 S HN 1.779 nan 8.310 nan 0.000 0.526 167 L N 2.714 123.970 121.223 0.055 0.000 3.657 167 L HA 0.422 4.764 4.340 0.003 0.000 0.264 167 L C -0.765 176.143 176.870 0.062 0.000 0.988 167 L CA 0.410 55.282 54.840 0.053 0.000 1.245 167 L CB -0.289 41.806 42.059 0.061 0.000 1.965 167 L HN 1.138 nan 8.230 nan 0.000 0.626 168 E N 4.085 124.317 120.200 0.054 0.000 2.493 168 E HA 0.079 4.430 4.350 0.003 0.000 0.324 168 E C -0.056 176.565 176.600 0.035 0.000 0.983 168 E CA 0.942 57.359 56.400 0.030 0.000 0.972 168 E CB -1.105 28.612 29.700 0.028 0.000 1.365 168 E HN 1.904 nan 8.360 nan 0.000 0.404 169 A N 0.520 123.379 122.820 0.065 0.000 2.400 169 A HA 0.011 4.333 4.320 0.003 0.000 0.216 169 A C 0.488 178.263 177.584 0.319 0.000 2.857 169 A CA 0.218 52.320 52.037 0.108 0.000 1.527 169 A CB -0.431 18.651 19.000 0.137 0.000 0.336 169 A HN 0.349 nan 8.150 nan 0.000 0.532 170 N N 0.677 119.532 118.700 0.258 0.000 2.230 170 N HA 0.100 4.841 4.740 0.003 0.000 0.202 170 N C 1.135 176.720 175.510 0.124 0.000 1.119 170 N CA 0.753 53.999 53.050 0.327 0.000 0.851 170 N CB 0.255 38.844 38.487 0.170 0.000 0.990 170 N HN 0.172 nan 8.380 nan 0.000 0.497 171 V N 1.518 121.462 119.914 0.050 0.000 2.427 171 V HA -0.189 3.933 4.120 0.003 0.000 0.248 171 V C 2.359 178.430 176.094 -0.037 0.000 1.051 171 V CA 1.540 63.832 62.300 -0.013 0.000 1.048 171 V CB -0.256 31.549 31.823 -0.030 0.000 0.666 171 V HN 0.273 nan 8.190 nan 0.000 0.456 172 K N -0.730 119.623 120.400 -0.079 0.000 1.973 172 K HA -0.193 4.128 4.320 0.003 0.000 0.212 172 K C 2.103 178.586 176.600 -0.194 0.000 1.047 172 K CA 2.003 58.173 56.287 -0.196 0.000 0.937 172 K CB -0.666 31.618 32.500 -0.361 0.000 0.721 172 K HN 0.460 nan 8.250 nan 0.000 0.440 173 Y N 1.592 121.879 120.300 -0.022 0.000 2.081 173 Y HA -0.210 4.342 4.550 0.003 0.000 0.280 173 Y C 2.412 178.296 175.900 -0.027 0.000 1.163 173 Y CA 1.339 59.429 58.100 -0.017 0.000 1.135 173 Y CB -0.706 37.749 38.460 -0.008 0.000 0.970 173 Y HN -0.018 nan 8.280 nan 0.000 0.498 174 L N -1.093 120.208 121.223 0.131 0.000 2.217 174 L HA -0.105 4.237 4.340 0.003 0.000 0.211 174 L C 2.629 179.477 176.870 -0.036 0.000 1.107 174 L CA 0.625 55.478 54.840 0.022 0.000 0.783 174 L CB -0.796 41.225 42.059 -0.063 0.000 0.919 174 L HN 0.229 nan 8.230 nan 0.000 0.442 175 A N 0.422 123.218 122.820 -0.039 0.000 1.892 175 A HA -0.230 4.092 4.320 0.003 0.000 0.218 175 A C 2.171 179.730 177.584 -0.042 0.000 1.188 175 A CA 1.374 53.378 52.037 -0.055 0.000 0.631 175 A CB -0.713 18.247 19.000 -0.066 0.000 0.822 175 A HN 0.262 nan 8.150 nan 0.000 0.447 176 L N -0.275 120.929 121.223 -0.031 0.000 2.171 176 L HA -0.270 4.071 4.340 0.003 0.000 0.216 176 L C 1.924 178.796 176.870 0.003 0.000 1.084 176 L CA 2.703 57.538 54.840 -0.009 0.000 0.771 176 L CB -1.233 40.841 42.059 0.025 0.000 0.890 176 L HN 0.563 nan 8.230 nan 0.000 0.437 177 D N -2.041 118.363 120.400 0.007 0.000 2.566 177 D HA -0.038 4.603 4.640 0.003 0.000 0.253 177 D C 1.747 178.049 176.300 0.003 0.000 0.992 177 D CA 0.367 54.386 54.000 0.031 0.000 0.940 177 D CB 0.323 41.167 40.800 0.073 0.000 1.095 177 D HN 0.098 nan 8.370 nan 0.000 0.480 178 L N 0.248 121.448 121.223 -0.037 0.000 2.585 178 L HA 0.398 4.740 4.340 0.003 0.000 0.226 178 L C 2.311 179.153 176.870 -0.047 0.000 1.113 178 L CA 0.473 55.279 54.840 -0.057 0.000 0.876 178 L CB -1.181 40.808 42.059 -0.117 0.000 1.072 178 L HN 0.073 nan 8.230 nan 0.000 0.468 179 G N 1.797 110.573 108.800 -0.040 0.000 2.556 179 G HA2 -0.267 3.695 3.960 0.003 0.000 0.220 179 G HA3 -0.267 3.695 3.960 0.003 0.000 0.220 179 G C -0.517 174.366 174.900 -0.029 0.000 1.156 179 G CA 1.032 46.111 45.100 -0.036 0.000 0.766 179 G HN 0.329 nan 8.290 nan 0.000 0.583 180 P HA 0.051 nan 4.420 nan 0.000 0.221 180 P C 1.129 178.416 177.300 -0.021 0.000 1.150 180 P CA 0.916 64.005 63.100 -0.018 0.000 0.800 180 P CB 0.136 31.829 31.700 -0.012 0.000 0.787 181 D N -0.942 119.442 120.400 -0.027 0.000 2.371 181 D HA -0.059 4.583 4.640 0.003 0.000 0.234 181 D C 0.230 176.509 176.300 -0.035 0.000 1.049 181 D CA 0.533 54.514 54.000 -0.031 0.000 0.907 181 D CB -0.904 39.873 40.800 -0.039 0.000 0.891 181 D HN 0.034 nan 8.370 nan 0.000 0.531 182 N N 0.250 118.931 118.700 -0.032 0.000 2.708 182 N HA -0.207 4.535 4.740 0.003 0.000 0.255 182 N C -1.542 173.944 175.510 -0.040 0.000 1.046 182 N CA 0.240 53.270 53.050 -0.032 0.000 0.715 182 N CB -1.084 37.387 38.487 -0.027 0.000 0.895 182 N HN 0.049 nan 8.380 nan 0.000 0.545 183 I N 0.973 121.514 120.570 -0.048 0.000 2.582 183 I HA 0.406 4.577 4.170 0.003 0.000 0.292 183 I C 0.136 176.216 176.117 -0.062 0.000 1.066 183 I CA -0.633 60.632 61.300 -0.059 0.000 1.053 183 I CB 1.836 39.790 38.000 -0.077 0.000 1.241 183 I HN 0.115 nan 8.210 nan 0.000 0.421 184 R N 4.604 125.069 120.500 -0.059 0.000 2.295 184 R HA 0.710 5.052 4.340 0.003 0.000 0.324 184 R C -0.923 175.337 176.300 -0.067 0.000 0.968 184 R CA -0.772 55.291 56.100 -0.062 0.000 0.837 184 R CB 2.068 32.331 30.300 -0.062 0.000 1.133 184 R HN 0.409 nan 8.270 nan 0.000 0.450 185 V N 3.583 123.454 119.914 -0.071 0.000 2.378 185 V HA 0.551 4.672 4.120 0.003 0.000 0.288 185 V C -1.263 174.793 176.094 -0.065 0.000 1.016 185 V CA -0.472 61.782 62.300 -0.076 0.000 0.840 185 V CB 1.450 33.214 31.823 -0.098 0.000 0.994 185 V HN 0.737 nan 8.190 nan 0.000 0.431 186 N N 4.484 123.147 118.700 -0.061 0.000 2.242 186 N HA 0.792 5.534 4.740 0.003 0.000 0.292 186 N C -0.920 174.562 175.510 -0.045 0.000 1.125 186 N CA -0.127 52.896 53.050 -0.045 0.000 0.783 186 N CB 2.330 40.796 38.487 -0.034 0.000 1.558 186 N HN 0.998 nan 8.380 nan 0.000 0.472 187 A N 1.562 124.360 122.820 -0.037 0.000 2.303 187 A HA 0.691 5.013 4.320 0.003 0.000 0.320 187 A C -0.335 177.229 177.584 -0.033 0.000 1.192 187 A CA -0.554 51.458 52.037 -0.041 0.000 0.821 187 A CB 0.356 19.328 19.000 -0.046 0.000 1.188 187 A HN 0.631 nan 8.150 nan 0.000 0.492 188 I N 2.536 123.096 120.570 -0.017 0.000 2.377 188 I HA 0.356 4.528 4.170 0.003 0.000 0.293 188 I C 0.255 176.353 176.117 -0.033 0.000 0.987 188 I CA -0.244 61.054 61.300 -0.002 0.000 1.185 188 I CB 2.087 40.126 38.000 0.064 0.000 1.341 188 I HN 0.725 nan 8.210 nan 0.000 0.455 189 S N 5.305 120.936 115.700 -0.116 0.000 2.596 189 S HA 0.784 5.255 4.470 0.003 0.000 0.318 189 S C -0.519 174.063 174.600 -0.030 0.000 1.097 189 S CA -0.736 57.410 58.200 -0.090 0.000 1.080 189 S CB 1.712 64.814 63.200 -0.164 0.000 0.991 189 S HN 0.665 nan 8.310 nan 0.000 0.471 190 A N 3.250 126.090 122.820 0.034 0.000 2.306 190 A HA 0.865 5.187 4.320 0.003 0.000 0.314 190 A C 0.837 178.337 177.584 -0.140 0.000 1.164 190 A CA -0.343 51.669 52.037 -0.042 0.000 0.822 190 A CB 0.353 19.305 19.000 -0.079 0.000 1.130 190 A HN 1.202 nan 8.150 nan 0.000 0.496 191 G N 0.736 109.443 108.800 -0.155 0.000 2.525 191 G HA2 0.502 4.464 3.960 0.003 0.000 0.276 191 G HA3 0.502 4.464 3.960 0.003 0.000 0.276 191 G C -2.816 171.725 174.900 -0.598 0.000 1.388 191 G CA -1.101 43.860 45.100 -0.232 0.000 1.050 191 G HN 0.542 nan 8.290 nan 0.000 0.520 192 P HA 0.393 nan 4.420 nan 0.000 0.288 192 P C -0.795 176.326 177.300 -0.298 0.000 1.267 192 P CA -0.515 62.258 63.100 -0.544 0.000 0.815 192 P CB 1.311 32.897 31.700 -0.190 0.000 0.989 193 I N 3.416 123.850 120.570 -0.225 0.000 2.353 193 I HA 0.615 4.787 4.170 0.003 0.000 0.293 193 I C 0.737 176.838 176.117 -0.026 0.000 0.992 193 I CA 0.113 61.357 61.300 -0.093 0.000 1.268 193 I CB 0.243 38.210 38.000 -0.056 0.000 1.387 193 I HN 0.458 nan 8.210 nan 0.000 0.478 209 K N -0.743 119.627 120.400 -0.049 0.000 2.589 209 K HA 0.306 4.628 4.320 0.003 0.000 0.198 209 K C 1.043 177.636 176.600 -0.013 0.000 1.114 209 K CA 0.543 56.815 56.287 -0.025 0.000 1.070 209 K CB 0.841 33.334 32.500 -0.013 0.000 0.860 209 K HN 0.299 nan 8.250 nan 0.000 0.536 210 E N 0.389 120.574 120.200 -0.025 0.000 2.364 210 E HA 0.073 4.425 4.350 0.003 0.000 0.203 210 E C 1.299 177.904 176.600 0.008 0.000 0.888 210 E CA 0.312 56.718 56.400 0.011 0.000 0.989 210 E CB 0.351 30.073 29.700 0.037 0.000 0.985 210 E HN 0.150 nan 8.360 nan 0.000 0.499 211 I N 1.828 122.318 120.570 -0.133 0.000 2.090 211 I HA -0.238 3.934 4.170 0.003 0.000 0.236 211 I C 2.240 178.341 176.117 -0.028 0.000 1.064 211 I CA 1.408 62.586 61.300 -0.205 0.000 1.324 211 I CB -0.699 37.083 38.000 -0.362 0.000 1.044 211 I HN 0.126 nan 8.210 nan 0.000 0.399 212 E N 0.707 120.880 120.200 -0.045 0.000 2.271 212 E HA -0.311 4.041 4.350 0.003 0.000 0.209 212 E C 1.952 178.564 176.600 0.020 0.000 1.046 212 E CA 2.020 58.413 56.400 -0.011 0.000 0.840 212 E CB -0.174 29.516 29.700 -0.016 0.000 0.738 212 E HN 0.608 nan 8.360 nan 0.000 0.470 213 E N -0.676 119.546 120.200 0.037 0.000 2.201 213 E HA 0.058 4.410 4.350 0.003 0.000 0.193 213 E C 1.870 178.518 176.600 0.080 0.000 0.957 213 E CA 0.240 56.670 56.400 0.050 0.000 0.858 213 E CB 0.260 29.985 29.700 0.042 0.000 0.816 213 E HN 0.002 nan 8.360 nan 0.000 0.475 214 R N 0.120 120.708 120.500 0.147 0.000 2.308 214 R HA 0.331 4.672 4.340 0.003 0.000 0.202 214 R C 0.047 176.477 176.300 0.216 0.000 0.898 214 R CA 0.041 56.249 56.100 0.180 0.000 1.046 214 R CB 0.751 31.181 30.300 0.216 0.000 1.026 214 R HN -0.020 nan 8.270 nan 0.000 0.512 215 A N 1.797 124.808 122.820 0.319 0.000 2.401 215 A HA 0.245 4.567 4.320 0.003 0.000 0.259 215 A C -1.851 175.809 177.584 0.126 0.000 1.103 215 A CA -1.319 50.911 52.037 0.321 0.000 0.789 215 A CB 0.389 19.552 19.000 0.271 0.000 1.035 215 A HN -0.043 nan 8.150 nan 0.000 0.491 216 P HA -0.087 nan 4.420 nan 0.000 0.217 216 P C 0.845 178.161 177.300 0.027 0.000 1.151 216 P CA 0.647 63.761 63.100 0.023 0.000 0.828 216 P CB 0.019 31.711 31.700 -0.014 0.000 0.788 217 L N -1.148 120.097 121.223 0.037 0.000 2.711 217 L HA 0.068 4.409 4.340 0.003 0.000 0.242 217 L C 0.661 177.546 176.870 0.024 0.000 1.153 217 L CA 0.729 55.586 54.840 0.027 0.000 0.898 217 L CB -1.865 40.208 42.059 0.023 0.000 1.044 217 L HN -0.067 nan 8.230 nan 0.000 0.437 218 K N 0.511 120.930 120.400 0.032 0.000 3.069 218 K HA -0.221 4.101 4.320 0.003 0.000 0.267 218 K C 0.402 177.009 176.600 0.012 0.000 1.082 218 K CA 0.924 57.225 56.287 0.023 0.000 0.782 218 K CB -0.990 31.520 32.500 0.017 0.000 1.230 218 K HN 0.741 nan 8.250 nan 0.000 0.488 219 R N -1.633 118.872 120.500 0.009 0.000 2.907 219 R HA 0.462 4.803 4.340 0.003 0.000 0.266 219 R C -0.834 175.455 176.300 -0.018 0.000 1.031 219 R CA -0.771 55.325 56.100 -0.006 0.000 0.904 219 R CB 0.889 31.186 30.300 -0.005 0.000 1.358 219 R HN 0.107 nan 8.270 nan 0.000 0.438 220 N N -0.461 118.220 118.700 -0.032 0.000 2.831 220 N HA 0.402 5.144 4.740 0.003 0.000 0.276 220 N C -0.173 175.312 175.510 -0.041 0.000 1.416 220 N CA -0.628 52.394 53.050 -0.047 0.000 0.799 220 N CB 2.048 40.482 38.487 -0.089 0.000 1.554 220 N HN 0.458 nan 8.380 nan 0.000 0.541 221 V N -1.944 117.937 119.914 -0.054 0.000 3.385 221 V HA 0.464 4.586 4.120 0.003 0.000 0.301 221 V C -0.042 176.025 176.094 -0.044 0.000 1.082 221 V CA -0.174 62.100 62.300 -0.043 0.000 1.085 221 V CB 0.264 32.059 31.823 -0.047 0.000 1.152 221 V HN 1.000 nan 8.190 nan 0.000 0.465 222 D N -1.058 119.321 120.400 -0.034 0.000 2.846 222 D HA 0.365 5.006 4.640 0.003 0.000 0.273 222 D C 0.728 177.013 176.300 -0.025 0.000 1.145 222 D CA -0.683 53.297 54.000 -0.033 0.000 1.091 222 D CB 0.639 41.424 40.800 -0.024 0.000 1.364 222 D HN 0.295 nan 8.370 nan 0.000 0.613 223 Q N -0.623 119.168 119.800 -0.015 0.000 2.062 223 Q HA -0.082 4.260 4.340 0.003 0.000 0.209 223 Q C 1.849 177.830 176.000 -0.032 0.000 0.996 223 Q CA 2.058 57.855 55.803 -0.009 0.000 0.859 223 Q CB -0.572 28.165 28.738 -0.003 0.000 0.920 223 Q HN 0.433 nan 8.270 nan 0.000 0.415 224 V N 0.096 119.983 119.914 -0.045 0.000 3.461 224 V HA -0.073 4.049 4.120 0.003 0.000 0.267 224 V C 1.332 177.398 176.094 -0.046 0.000 1.186 224 V CA 1.126 63.387 62.300 -0.064 0.000 1.154 224 V CB -0.237 31.540 31.823 -0.077 0.000 0.802 224 V HN 0.323 nan 8.190 nan 0.000 0.474 225 E N -0.700 119.482 120.200 -0.029 0.000 2.431 225 E HA 0.053 4.405 4.350 0.003 0.000 0.200 225 E C 2.019 178.616 176.600 -0.005 0.000 0.995 225 E CA 0.122 56.511 56.400 -0.019 0.000 0.915 225 E CB 0.856 30.547 29.700 -0.015 0.000 0.930 225 E HN 0.374 nan 8.360 nan 0.000 0.496 226 V N 0.325 120.237 119.914 -0.002 0.000 2.407 226 V HA -0.097 4.024 4.120 0.003 0.000 0.245 226 V C 2.241 178.349 176.094 0.023 0.000 1.041 226 V CA 1.874 64.190 62.300 0.027 0.000 1.040 226 V CB -0.501 31.348 31.823 0.043 0.000 0.671 226 V HN 0.397 nan 8.190 nan 0.000 0.455 227 G N 0.832 109.617 108.800 -0.025 0.000 2.574 227 G HA2 -0.335 3.626 3.960 0.003 0.000 0.220 227 G HA3 -0.335 3.626 3.960 0.003 0.000 0.220 227 G C 1.549 176.429 174.900 -0.033 0.000 1.173 227 G CA 1.476 46.536 45.100 -0.066 0.000 0.772 227 G HN 0.558 nan 8.290 nan 0.000 0.585 228 K N -0.553 119.835 120.400 -0.020 0.000 2.103 228 K HA 0.028 4.350 4.320 0.003 0.000 0.204 228 K C 2.643 179.265 176.600 0.036 0.000 1.052 228 K CA 1.257 57.541 56.287 -0.004 0.000 0.945 228 K CB -0.487 32.007 32.500 -0.011 0.000 0.722 228 K HN 0.163 nan 8.250 nan 0.000 0.443 229 T N 1.584 116.166 114.554 0.048 0.000 2.720 229 T HA -0.174 4.177 4.350 0.003 0.000 0.268 229 T C 2.054 176.849 174.700 0.158 0.000 1.037 229 T CA 1.425 63.585 62.100 0.101 0.000 1.144 229 T CB -0.345 68.568 68.868 0.075 0.000 0.864 229 T HN 0.384 nan 8.240 nan 0.000 0.444 230 A N 1.365 124.259 122.820 0.125 0.000 1.903 230 A HA -0.081 4.241 4.320 0.003 0.000 0.219 230 A C 2.537 180.156 177.584 0.058 0.000 1.191 230 A CA 2.250 54.369 52.037 0.137 0.000 0.638 230 A CB -1.066 18.024 19.000 0.149 0.000 0.823 230 A HN 0.561 nan 8.150 nan 0.000 0.451 231 A N -2.399 120.429 122.820 0.014 0.000 2.123 231 A HA 0.134 4.455 4.320 0.003 0.000 0.214 231 A C 1.933 179.529 177.584 0.020 0.000 1.152 231 A CA 1.176 53.187 52.037 -0.044 0.000 0.728 231 A CB -0.639 18.315 19.000 -0.077 0.000 0.814 231 A HN 0.753 nan 8.150 nan 0.000 0.464 232 Y N 0.770 121.050 120.300 -0.034 0.000 2.151 232 Y HA -0.225 4.326 4.550 0.002 0.000 0.284 232 Y C 1.790 177.679 175.900 -0.018 0.000 1.166 232 Y CA 1.837 59.924 58.100 -0.022 0.000 1.163 232 Y CB -0.227 38.227 38.460 -0.009 0.000 0.974 232 Y HN 0.228 nan 8.280 nan 0.000 0.511 233 L N -1.157 120.021 121.223 -0.075 0.000 2.023 233 L HA -0.183 4.158 4.340 0.003 0.000 0.205 233 L C 2.298 179.071 176.870 -0.162 0.000 1.073 233 L CA 0.809 55.533 54.840 -0.195 0.000 0.745 233 L CB -0.740 41.318 42.059 -0.001 0.000 0.900 233 L HN 0.265 nan 8.230 nan 0.000 0.435 234 L N 0.126 121.286 121.223 -0.104 0.000 2.079 234 L HA -0.113 4.229 4.340 0.003 0.000 0.210 234 L C 1.961 178.747 176.870 -0.141 0.000 1.081 234 L CA 1.028 55.784 54.840 -0.140 0.000 0.752 234 L CB -1.079 40.785 42.059 -0.325 0.000 0.896 234 L HN 0.302 nan 8.230 nan 0.000 0.433 235 S N -0.862 114.753 115.700 -0.142 0.000 2.587 235 S HA -0.066 4.406 4.470 0.003 0.000 0.260 235 S C 1.083 175.633 174.600 -0.084 0.000 1.353 235 S CA -0.239 57.907 58.200 -0.090 0.000 0.995 235 S CB 0.465 63.639 63.200 -0.043 0.000 0.912 235 S HN 0.279 nan 8.310 nan 0.000 0.568 236 D N 0.356 120.734 120.400 -0.038 0.000 2.371 236 D HA -0.001 4.640 4.640 0.003 0.000 0.221 236 D C 1.354 177.630 176.300 -0.040 0.000 0.986 236 D CA 0.305 54.284 54.000 -0.034 0.000 0.899 236 D CB -0.239 40.559 40.800 -0.003 0.000 0.902 236 D HN 0.404 nan 8.370 nan 0.000 0.530 237 L N 0.542 121.746 121.223 -0.032 0.000 2.549 237 L HA -0.064 4.278 4.340 0.003 0.000 0.229 237 L C 1.514 178.395 176.870 0.020 0.000 1.158 237 L CA 0.957 55.825 54.840 0.046 0.000 0.842 237 L CB -0.253 41.898 42.059 0.153 0.000 0.952 237 L HN -0.067 nan 8.230 nan 0.000 0.452 238 S N -3.793 111.809 115.700 -0.164 0.000 2.843 238 S HA 0.102 4.574 4.470 0.003 0.000 0.249 238 S C 1.326 175.824 174.600 -0.169 0.000 1.047 238 S CA 0.098 58.111 58.200 -0.311 0.000 1.042 238 S CB -0.274 62.367 63.200 -0.932 0.000 0.936 238 S HN 0.308 nan 8.310 nan 0.000 0.531 239 S N 0.396 116.046 115.700 -0.082 0.000 2.603 239 S HA 0.162 4.633 4.470 0.003 0.000 0.229 239 S C 1.457 176.031 174.600 -0.043 0.000 0.972 239 S CA 0.489 58.653 58.200 -0.059 0.000 0.935 239 S CB -0.365 62.816 63.200 -0.032 0.000 0.769 239 S HN 0.671 nan 8.310 nan 0.000 0.536 240 G N 0.524 109.304 108.800 -0.033 0.000 3.277 240 G HA2 0.461 4.423 3.960 0.003 0.000 0.243 240 G HA3 0.461 4.423 3.960 0.003 0.000 0.243 240 G C -0.116 174.772 174.900 -0.020 0.000 1.107 240 G CA -0.193 44.897 45.100 -0.017 0.000 0.771 240 G HN 0.384 nan 8.290 nan 0.000 0.544 241 V N 0.194 120.083 119.914 -0.041 0.000 2.555 241 V HA 0.842 4.964 4.120 0.003 0.000 0.302 241 V C -0.060 176.003 176.094 -0.051 0.000 1.038 241 V CA -0.399 61.879 62.300 -0.037 0.000 0.887 241 V CB 1.645 33.441 31.823 -0.044 0.000 0.991 241 V HN 0.115 nan 8.190 nan 0.000 0.434 242 T N 2.105 116.638 114.554 -0.036 0.000 2.843 242 T HA 0.522 4.874 4.350 0.003 0.000 0.337 242 T C 0.309 174.985 174.700 -0.040 0.000 1.754 242 T CA 0.683 62.757 62.100 -0.044 0.000 1.052 242 T CB 1.100 69.938 68.868 -0.050 0.000 1.588 242 T HN 1.975 nan 8.240 nan 0.000 0.493 243 G N 1.931 110.702 108.800 -0.048 0.000 2.160 243 G HA2 -0.147 3.815 3.960 0.003 0.000 0.251 243 G HA3 -0.147 3.815 3.960 0.003 0.000 0.251 243 G C -0.155 174.720 174.900 -0.042 0.000 1.008 243 G CA 0.614 45.681 45.100 -0.056 0.000 0.724 243 G HN 0.689 nan 8.290 nan 0.000 0.514 244 E N 0.059 120.242 120.200 -0.028 0.000 2.222 244 E HA 0.502 4.853 4.350 0.003 0.000 0.267 244 E C -0.340 176.255 176.600 -0.007 0.000 0.963 244 E CA -0.779 55.617 56.400 -0.006 0.000 0.837 244 E CB 1.349 31.058 29.700 0.015 0.000 1.183 244 E HN 0.381 nan 8.360 nan 0.000 0.403 245 N N 2.811 121.512 118.700 0.001 0.000 2.454 245 N HA 0.230 4.972 4.740 0.003 0.000 0.291 245 N C -1.231 174.265 175.510 -0.024 0.000 1.079 245 N CA -0.376 52.654 53.050 -0.032 0.000 0.893 245 N CB 0.896 39.344 38.487 -0.065 0.000 1.512 245 N HN 0.250 nan 8.380 nan 0.000 0.497 246 I N 3.013 123.565 120.570 -0.030 0.000 2.339 246 I HA 0.231 4.403 4.170 0.003 0.000 0.290 246 I C -0.412 175.686 176.117 -0.031 0.000 0.994 246 I CA -0.526 60.782 61.300 0.012 0.000 1.191 246 I CB 0.873 38.906 38.000 0.055 0.000 1.343 246 I HN 0.530 nan 8.210 nan 0.000 0.458 247 H N 4.644 123.611 119.070 -0.171 0.000 2.782 247 H HA 0.253 4.811 4.556 0.003 0.000 0.285 247 H C 0.008 175.297 175.328 -0.066 0.000 1.093 247 H CA -0.120 55.835 56.048 -0.154 0.000 1.410 247 H CB 1.113 30.640 29.762 -0.392 0.000 1.439 247 H HN 0.270 nan 8.280 nan 0.000 0.469 248 V N 4.741 124.703 119.914 0.080 0.000 2.125 248 V HA 0.044 4.165 4.120 0.003 0.000 0.263 248 V C 0.298 176.438 176.094 0.076 0.000 1.365 248 V CA -0.078 62.261 62.300 0.066 0.000 1.276 248 V CB -0.323 31.523 31.823 0.039 0.000 1.350 248 V HN 0.858 nan 8.190 nan 0.000 0.487 249 D N 0.017 120.506 120.400 0.149 0.000 2.650 249 D HA 0.051 4.693 4.640 0.003 0.000 0.265 249 D C 0.663 177.065 176.300 0.170 0.000 1.339 249 D CA -0.068 54.030 54.000 0.164 0.000 0.816 249 D CB 0.592 41.565 40.800 0.289 0.000 1.091 249 D HN 0.202 nan 8.370 nan 0.000 0.483 250 S N -0.467 115.308 115.700 0.126 0.000 3.402 250 S HA -0.152 4.320 4.470 0.003 0.000 0.329 250 S C 1.463 176.152 174.600 0.149 0.000 1.194 250 S CA 1.628 59.898 58.200 0.116 0.000 0.951 250 S CB -1.473 61.774 63.200 0.080 0.000 0.975 250 S HN 1.271 nan 8.310 nan 0.000 0.574 251 G N -1.027 107.909 108.800 0.226 0.000 2.194 251 G HA2 -0.354 3.607 3.960 0.003 0.000 0.236 251 G HA3 -0.354 3.607 3.960 0.003 0.000 0.236 251 G C 0.468 175.292 174.900 -0.126 0.000 0.987 251 G CA 0.504 45.626 45.100 0.037 0.000 0.635 251 G HN 0.665 nan 8.290 nan 0.000 0.520 252 F N 2.343 122.276 119.950 -0.028 0.000 2.216 252 F HA -0.008 4.521 4.527 0.003 0.000 0.300 252 F C 2.522 178.220 175.800 -0.169 0.000 1.085 252 F CA 2.145 60.101 58.000 -0.073 0.000 1.326 252 F CB -0.380 38.637 39.000 0.028 0.000 1.027 252 F HN 0.577 nan 8.300 nan 0.000 0.497 253 H N -1.272 117.820 119.070 0.037 0.000 2.554 253 H HA 0.043 4.601 4.556 0.003 0.000 0.290 253 H C 1.601 176.799 175.328 -0.217 0.000 1.058 253 H CA 0.913 56.882 56.048 -0.132 0.000 1.224 253 H CB -0.885 28.573 29.762 -0.506 0.000 1.359 253 H HN 0.155 nan 8.280 nan 0.000 0.589 254 A N 1.468 123.789 122.820 -0.833 0.000 2.291 254 A HA 0.449 4.770 4.320 0.003 0.000 0.220 254 A C 0.807 178.188 177.584 -0.339 0.000 1.262 254 A CA 0.417 52.129 52.037 -0.542 0.000 0.867 254 A CB -0.730 17.954 19.000 -0.527 0.000 0.888 254 A HN 0.724 nan 8.150 nan 0.000 0.487 255 I N 0.000 120.359 120.570 -0.351 0.000 2.984 255 I HA 0.000 4.172 4.170 0.003 0.000 0.288 255 I CA 0.000 61.084 61.300 -0.360 0.000 1.566 255 I CB 0.000 37.776 38.000 -0.373 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494