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 2isv_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLCTLRQMLG EARKHKYGVG AFNVNNMEQI QGIMKAVVQL KSPVILQCSR DATA SEQUENCE GALKYSDMIY LKKLCEAALE KHPDIPICIH LDHGDTLESV KMAIDLGFSS DATA SEQUENCE VMIDASHHPF DENVRITKEV VAYAHARSVS VEAELGXXXX XXXXXQNTVQ DATA SEQUENCE LTEPQDAKKF VELTGVDALA VAIGTSHGAY KFXXXXXIRL AIDRVKTISD DATA SEQUENCE LTGIPLVMHG SSSVPKDVKD MINKYGGKMP DAVGVPIESI VHAIGEGVCK DATA SEQUENCE INVDSDSRMA MTGAIRKVFV EHPEKFDPRD YLGPGRDAIT EMLIPKIKAF DATA SEQUENCE GSAGHAGDYK VVSLEEAKAW Y 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.338 177.300 0.063 0.000 1.155 2 P CA 0.000 63.129 63.100 0.049 0.000 0.800 2 P CB 0.000 31.727 31.700 0.046 0.000 0.726 3 L N 1.284 122.543 121.223 0.060 0.000 2.562 3 L HA 0.334 4.673 4.340 -0.001 0.000 0.271 3 L C -0.076 176.851 176.870 0.096 0.000 1.167 3 L CA -0.059 54.821 54.840 0.067 0.000 0.917 3 L CB -0.675 41.418 42.059 0.057 0.000 1.187 3 L HN 0.660 nan 8.230 nan 0.000 0.482 4 C N 4.896 124.265 119.300 0.116 0.000 2.435 4 C HA 0.811 5.271 4.460 -0.001 0.000 0.333 4 C C 0.768 175.857 174.990 0.165 0.000 1.202 4 C CA 0.007 59.123 59.018 0.164 0.000 1.830 4 C CB 1.048 28.915 27.740 0.212 0.000 2.326 4 C HN 1.008 nan 8.230 nan 0.000 0.507 5 T N 2.845 117.523 114.554 0.207 0.000 2.868 5 T HA 0.256 4.606 4.350 -0.001 0.000 0.292 5 T C 0.916 175.712 174.700 0.160 0.000 1.028 5 T CA -0.486 61.749 62.100 0.225 0.000 1.059 5 T CB 0.845 69.931 68.868 0.362 0.000 0.991 5 T HN 0.701 nan 8.240 nan 0.000 0.531 6 L N 0.983 122.294 121.223 0.146 0.000 2.027 6 L HA 0.112 4.451 4.340 -0.001 0.000 0.206 6 L C 2.928 179.813 176.870 0.025 0.000 1.074 6 L CA 1.659 56.534 54.840 0.059 0.000 0.745 6 L CB -1.037 41.053 42.059 0.050 0.000 0.898 6 L HN 0.871 nan 8.230 nan 0.000 0.433 7 R N -0.801 119.739 120.500 0.068 0.000 2.113 7 R HA -0.288 4.051 4.340 -0.001 0.000 0.244 7 R C 2.404 178.599 176.300 -0.175 0.000 1.142 7 R CA 2.393 58.468 56.100 -0.042 0.000 0.953 7 R CB -0.370 29.916 30.300 -0.023 0.000 0.860 7 R HN 0.643 nan 8.270 nan 0.000 0.438 8 Q N -0.022 119.702 119.800 -0.128 0.000 2.046 8 Q HA -0.193 4.147 4.340 -0.001 0.000 0.200 8 Q C 2.214 178.043 176.000 -0.286 0.000 0.975 8 Q CA 1.809 57.482 55.803 -0.217 0.000 0.836 8 Q CB -0.116 28.600 28.738 -0.036 0.000 0.896 8 Q HN 0.428 nan 8.270 nan 0.000 0.428 9 M N 0.044 119.557 119.600 -0.144 0.000 2.117 9 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 9 M C 1.739 177.964 176.300 -0.125 0.000 1.065 9 M CA 1.439 56.677 55.300 -0.104 0.000 1.114 9 M CB 0.050 32.688 32.600 0.063 0.000 1.361 9 M HN 0.331 nan 8.290 nan 0.000 0.408 10 L N -0.864 120.283 121.223 -0.126 0.000 2.109 10 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 10 L C 2.658 179.410 176.870 -0.196 0.000 1.086 10 L CA 1.096 55.846 54.840 -0.150 0.000 0.760 10 L CB -1.480 40.507 42.059 -0.121 0.000 0.910 10 L HN 0.479 nan 8.230 nan 0.000 0.437 11 G N -0.131 108.546 108.800 -0.205 0.000 2.469 11 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.219 11 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.219 11 G C 1.473 176.240 174.900 -0.222 0.000 1.150 11 G CA 0.507 45.476 45.100 -0.219 0.000 0.763 11 G HN 0.299 nan 8.290 nan 0.000 0.561 12 E N 0.649 120.686 120.200 -0.272 0.000 2.106 12 E HA -0.034 4.315 4.350 -0.001 0.000 0.192 12 E C 2.932 179.374 176.600 -0.263 0.000 0.984 12 E CA 0.921 57.191 56.400 -0.216 0.000 0.806 12 E CB -0.295 29.189 29.700 -0.360 0.000 0.750 12 E HN 0.397 nan 8.360 nan 0.000 0.458 13 A N 1.259 123.797 122.820 -0.470 0.000 1.969 13 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 13 A C 2.161 179.353 177.584 -0.653 0.000 1.169 13 A CA 1.250 52.624 52.037 -1.105 0.000 0.635 13 A CB -0.348 18.182 19.000 -0.783 0.000 0.810 13 A HN 0.061 nan 8.150 nan 0.000 0.445 14 R N 0.028 120.321 120.500 -0.345 0.000 2.062 14 R HA -0.096 4.244 4.340 -0.001 0.000 0.231 14 R C 2.080 178.274 176.300 -0.178 0.000 1.136 14 R CA 1.722 57.686 56.100 -0.227 0.000 0.948 14 R CB -0.229 29.975 30.300 -0.161 0.000 0.845 14 R HN 0.462 nan 8.270 nan 0.000 0.430 15 K N -0.715 119.605 120.400 -0.133 0.000 2.113 15 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 15 K C 1.515 178.023 176.600 -0.153 0.000 1.047 15 K CA 1.416 57.639 56.287 -0.107 0.000 0.928 15 K CB -0.154 32.315 32.500 -0.051 0.000 0.716 15 K HN 0.535 nan 8.250 nan 0.000 0.446 16 H N 0.498 119.468 119.070 -0.167 0.000 2.551 16 H HA 0.124 4.680 4.556 -0.001 0.000 0.271 16 H C -0.343 174.944 175.328 -0.068 0.000 0.984 16 H CA -0.038 55.984 56.048 -0.043 0.000 1.164 16 H CB 0.550 30.405 29.762 0.155 0.000 1.437 16 H HN 0.046 nan 8.280 nan 0.000 0.550 17 K N 0.609 120.949 120.400 -0.100 0.000 3.393 17 K HA -0.228 4.092 4.320 -0.001 0.000 0.272 17 K C -0.993 175.598 176.600 -0.016 0.000 1.004 17 K CA 0.678 56.920 56.287 -0.075 0.000 0.764 17 K CB -2.817 29.683 32.500 0.000 0.000 1.373 17 K HN 0.543 nan 8.250 nan 0.000 0.458 18 Y N -2.601 117.675 120.300 -0.041 0.000 2.644 18 Y HA 0.756 5.306 4.550 -0.001 0.000 0.338 18 Y C 0.148 175.999 175.900 -0.082 0.000 1.119 18 Y CA -1.046 57.017 58.100 -0.061 0.000 1.060 18 Y CB 1.152 39.522 38.460 -0.150 0.000 1.294 18 Y HN 0.087 nan 8.280 nan 0.000 0.472 19 G N 0.310 109.240 108.800 0.216 0.000 2.448 19 G HA2 0.529 4.488 3.960 -0.001 0.000 0.324 19 G HA3 0.529 4.488 3.960 -0.001 0.000 0.324 19 G C -0.453 174.525 174.900 0.129 0.000 1.203 19 G CA -0.761 44.354 45.100 0.027 0.000 0.954 19 G HN 0.688 nan 8.290 nan 0.000 0.480 20 V N 1.415 121.344 119.914 0.025 0.000 2.278 20 V HA 0.466 4.585 4.120 -0.001 0.000 0.238 20 V C 1.589 177.675 176.094 -0.012 0.000 1.039 20 V CA 1.590 63.930 62.300 0.066 0.000 1.017 20 V CB -0.901 30.946 31.823 0.040 0.000 0.657 20 V HN 1.799 nan 8.190 nan 0.000 0.462 21 G N 0.136 108.791 108.800 -0.242 0.000 3.224 21 G HA2 0.319 4.278 3.960 -0.001 0.000 0.684 21 G HA3 0.319 4.278 3.960 -0.001 0.000 0.684 21 G C -0.574 173.816 174.900 -0.849 0.000 1.180 21 G CA -0.414 44.440 45.100 -0.409 0.000 1.099 21 G HN 0.985 nan 8.290 nan 0.000 0.476 22 A N 2.501 124.844 122.820 -0.795 0.000 2.258 22 A HA 0.886 5.205 4.320 -0.001 0.000 0.316 22 A C -0.428 176.799 177.584 -0.594 0.000 1.279 22 A CA -0.579 51.103 52.037 -0.592 0.000 0.876 22 A CB 0.471 19.265 19.000 -0.344 0.000 1.170 22 A HN 1.065 nan 8.150 nan 0.000 0.520 23 F N 1.467 121.439 119.950 0.038 0.000 2.444 23 F HA 0.353 4.879 4.527 -0.001 0.000 0.342 23 F C 0.298 176.120 175.800 0.037 0.000 1.121 23 F CA -0.931 57.092 58.000 0.038 0.000 0.997 23 F CB 1.413 40.435 39.000 0.037 0.000 1.130 23 F HN 0.538 nan 8.300 nan 0.000 0.454 24 N N 1.772 120.589 118.700 0.195 0.000 2.497 24 N HA 0.474 5.213 4.740 -0.001 0.000 0.271 24 N C -0.849 174.733 175.510 0.120 0.000 1.142 24 N CA -0.319 52.809 53.050 0.131 0.000 0.965 24 N CB 1.166 39.706 38.487 0.089 0.000 1.077 24 N HN 0.454 nan 8.380 nan 0.000 0.462 25 V N -0.252 119.727 119.914 0.109 0.000 2.823 25 V HA 0.600 4.720 4.120 -0.001 0.000 0.312 25 V C -0.078 176.073 176.094 0.096 0.000 1.072 25 V CA -0.712 61.644 62.300 0.094 0.000 0.937 25 V CB 2.327 34.209 31.823 0.099 0.000 1.013 25 V HN 0.657 nan 8.190 nan 0.000 0.430 26 N N 2.223 120.975 118.700 0.087 0.000 2.166 26 N HA 0.148 4.887 4.740 -0.001 0.000 0.222 26 N C 0.010 175.657 175.510 0.227 0.000 1.282 26 N CA 0.600 53.721 53.050 0.119 0.000 0.890 26 N CB 0.942 39.392 38.487 -0.062 0.000 1.114 26 N HN 1.001 nan 8.380 nan 0.000 0.494 27 N N -1.271 117.526 118.700 0.162 0.000 3.364 27 N HA 0.152 4.892 4.740 -0.001 0.000 0.294 27 N C 0.419 175.989 175.510 0.101 0.000 1.562 27 N CA -0.584 52.561 53.050 0.160 0.000 0.862 27 N CB 1.134 39.741 38.487 0.200 0.000 1.691 27 N HN -0.316 nan 8.380 nan 0.000 0.572 28 M N 0.575 120.221 119.600 0.078 0.000 2.065 28 M HA -0.153 4.327 4.480 -0.001 0.000 0.259 28 M C 1.253 177.578 176.300 0.041 0.000 1.069 28 M CA 2.185 57.518 55.300 0.056 0.000 1.110 28 M CB -0.437 32.185 32.600 0.038 0.000 1.328 28 M HN 0.652 nan 8.290 nan 0.000 0.405 29 E N 0.279 120.498 120.200 0.032 0.000 2.085 29 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 29 E C 1.994 178.600 176.600 0.010 0.000 0.994 29 E CA 1.756 58.164 56.400 0.015 0.000 0.801 29 E CB -0.226 29.479 29.700 0.009 0.000 0.743 29 E HN 0.637 nan 8.360 nan 0.000 0.453 30 Q N -0.073 119.739 119.800 0.021 0.000 2.079 30 Q HA -0.095 4.244 4.340 -0.001 0.000 0.200 30 Q C 2.276 178.282 176.000 0.011 0.000 0.974 30 Q CA 1.099 56.908 55.803 0.010 0.000 0.840 30 Q CB -0.143 28.609 28.738 0.023 0.000 0.898 30 Q HN 0.349 nan 8.270 nan 0.000 0.430 31 I N 0.838 121.429 120.570 0.036 0.000 2.361 31 I HA -0.303 3.867 4.170 -0.001 0.000 0.251 31 I C 2.190 178.322 176.117 0.026 0.000 1.133 31 I CA 1.229 62.554 61.300 0.041 0.000 1.413 31 I CB -0.206 37.830 38.000 0.061 0.000 1.073 31 I HN 0.279 nan 8.210 nan 0.000 0.424 32 Q N 0.368 120.181 119.800 0.021 0.000 2.123 32 Q HA -0.086 4.254 4.340 -0.001 0.000 0.199 32 Q C 2.415 178.405 176.000 -0.017 0.000 0.966 32 Q CA 1.369 57.184 55.803 0.019 0.000 0.845 32 Q CB -0.337 28.411 28.738 0.016 0.000 0.907 32 Q HN 0.622 nan 8.270 nan 0.000 0.439 33 G N 1.148 109.924 108.800 -0.039 0.000 2.418 33 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.217 33 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.217 33 G C 1.415 176.239 174.900 -0.127 0.000 1.158 33 G CA 0.638 45.692 45.100 -0.077 0.000 0.771 33 G HN 0.212 nan 8.290 nan 0.000 0.545 34 I N 0.499 120.987 120.570 -0.137 0.000 2.202 34 I HA -0.134 4.036 4.170 -0.001 0.000 0.242 34 I C 2.839 178.867 176.117 -0.148 0.000 1.091 34 I CA 0.775 61.949 61.300 -0.211 0.000 1.368 34 I CB -0.204 37.704 38.000 -0.154 0.000 1.058 34 I HN 0.082 nan 8.210 nan 0.000 0.410 35 M N 0.501 120.046 119.600 -0.091 0.000 2.159 35 M HA -0.196 4.284 4.480 -0.001 0.000 0.263 35 M C 2.280 178.472 176.300 -0.181 0.000 1.063 35 M CA 1.617 56.834 55.300 -0.139 0.000 1.110 35 M CB -1.210 31.345 32.600 -0.075 0.000 1.374 35 M HN 0.060 nan 8.290 nan 0.000 0.411 36 K N 0.689 121.024 120.400 -0.107 0.000 2.209 36 K HA -0.026 4.293 4.320 -0.001 0.000 0.204 36 K C 1.808 178.341 176.600 -0.111 0.000 1.048 36 K CA 1.577 57.810 56.287 -0.090 0.000 0.940 36 K CB -0.315 32.153 32.500 -0.055 0.000 0.729 36 K HN 0.258 nan 8.250 nan 0.000 0.451 37 A N 0.015 122.755 122.820 -0.133 0.000 1.861 37 A HA -0.030 4.290 4.320 -0.001 0.000 0.212 37 A C 2.208 179.725 177.584 -0.112 0.000 1.199 37 A CA 1.387 53.346 52.037 -0.131 0.000 0.613 37 A CB -0.939 17.953 19.000 -0.181 0.000 0.846 37 A HN 0.212 nan 8.150 nan 0.000 0.446 38 V N -0.367 119.480 119.914 -0.112 0.000 2.594 38 V HA -0.181 3.938 4.120 -0.001 0.000 0.253 38 V C 2.290 178.324 176.094 -0.101 0.000 1.069 38 V CA 2.074 64.333 62.300 -0.069 0.000 1.082 38 V CB -1.638 30.177 31.823 -0.012 0.000 0.680 38 V HN 0.557 nan 8.190 nan 0.000 0.469 39 V N -1.614 118.201 119.914 -0.166 0.000 2.379 39 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 39 V C 2.643 178.682 176.094 -0.092 0.000 1.044 39 V CA 2.152 64.355 62.300 -0.161 0.000 1.036 39 V CB -1.291 30.388 31.823 -0.240 0.000 0.664 39 V HN 0.583 nan 8.190 nan 0.000 0.453 40 Q N -0.617 119.133 119.800 -0.083 0.000 2.297 40 Q HA -0.137 4.202 4.340 -0.001 0.000 0.208 40 Q C 1.670 177.638 176.000 -0.054 0.000 0.981 40 Q CA 1.524 57.291 55.803 -0.060 0.000 0.876 40 Q CB 0.041 28.743 28.738 -0.059 0.000 0.921 40 Q HN 0.601 nan 8.270 nan 0.000 0.446 41 L N 0.205 121.393 121.223 -0.057 0.000 2.766 41 L HA 0.202 4.542 4.340 -0.001 0.000 0.242 41 L C -0.144 176.697 176.870 -0.048 0.000 1.136 41 L CA 0.501 55.313 54.840 -0.047 0.000 0.933 41 L CB 0.409 42.445 42.059 -0.039 0.000 1.241 41 L HN 0.019 nan 8.230 nan 0.000 0.522 42 K N 0.294 120.660 120.400 -0.056 0.000 3.419 42 K HA -0.183 4.137 4.320 -0.001 0.000 0.272 42 K C 0.232 176.800 176.600 -0.054 0.000 0.973 42 K CA 0.710 56.961 56.287 -0.061 0.000 0.749 42 K CB -1.516 30.944 32.500 -0.068 0.000 1.403 42 K HN 0.319 nan 8.250 nan 0.000 0.456 43 S N 0.482 116.162 115.700 -0.034 0.000 2.568 43 S HA 0.673 5.143 4.470 -0.001 0.000 0.302 43 S C -2.436 172.177 174.600 0.020 0.000 1.082 43 S CA -1.692 56.506 58.200 -0.004 0.000 1.009 43 S CB 1.706 64.923 63.200 0.029 0.000 1.069 43 S HN 0.088 nan 8.310 nan 0.000 0.500 44 P HA 0.385 nan 4.420 nan 0.000 0.274 44 P C -1.034 176.335 177.300 0.115 0.000 1.256 44 P CA -0.432 62.724 63.100 0.093 0.000 0.795 44 P CB 0.887 32.705 31.700 0.196 0.000 1.038 45 V N 0.916 120.897 119.914 0.112 0.000 3.120 45 V HA 0.476 4.595 4.120 -0.001 0.000 0.303 45 V C -1.183 174.961 176.094 0.083 0.000 1.238 45 V CA -0.941 61.438 62.300 0.132 0.000 1.008 45 V CB 2.191 34.114 31.823 0.167 0.000 1.064 45 V HN 0.314 nan 8.190 nan 0.000 0.434 46 I N 5.678 126.270 120.570 0.037 0.000 2.389 46 I HA 0.469 4.638 4.170 -0.001 0.000 0.288 46 I C -0.693 175.445 176.117 0.035 0.000 0.999 46 I CA -0.389 60.905 61.300 -0.011 0.000 1.129 46 I CB 1.701 39.629 38.000 -0.120 0.000 1.288 46 I HN 0.369 nan 8.210 nan 0.000 0.444 47 L N 6.921 128.178 121.223 0.056 0.000 2.272 47 L HA 0.461 4.801 4.340 -0.001 0.000 0.289 47 L C -0.303 176.608 176.870 0.068 0.000 1.032 47 L CA -0.509 54.379 54.840 0.079 0.000 0.810 47 L CB 0.897 42.984 42.059 0.046 0.000 1.205 47 L HN 0.537 nan 8.230 nan 0.000 0.422 48 Q N 2.803 122.671 119.800 0.114 0.000 2.293 48 Q HA 0.463 4.802 4.340 -0.001 0.000 0.261 48 Q C -1.260 174.831 176.000 0.151 0.000 0.960 48 Q CA -0.617 55.280 55.803 0.157 0.000 0.882 48 Q CB 2.675 31.513 28.738 0.166 0.000 1.275 48 Q HN 0.615 nan 8.270 nan 0.000 0.445 49 C N 2.269 121.693 119.300 0.206 0.000 2.322 49 C HA 0.458 4.918 4.460 -0.001 0.000 0.324 49 C C 0.716 175.824 174.990 0.197 0.000 1.249 49 C CA -0.814 58.347 59.018 0.238 0.000 1.453 49 C CB 0.511 28.492 27.740 0.401 0.000 2.145 49 C HN 0.922 nan 8.230 nan 0.000 0.466 50 S N 3.402 119.185 115.700 0.138 0.000 2.655 50 S HA 0.344 4.814 4.470 -0.001 0.000 0.265 50 S C 1.042 175.693 174.600 0.084 0.000 1.240 50 S CA -0.462 57.803 58.200 0.108 0.000 0.986 50 S CB 0.773 64.034 63.200 0.101 0.000 0.985 50 S HN 0.741 nan 8.310 nan 0.000 0.562 51 R N 0.394 120.928 120.500 0.058 0.000 2.096 51 R HA -0.017 4.323 4.340 -0.001 0.000 0.235 51 R C 2.465 178.797 176.300 0.053 0.000 1.127 51 R CA 1.320 57.441 56.100 0.034 0.000 0.968 51 R CB -1.089 29.223 30.300 0.020 0.000 0.861 51 R HN 0.856 nan 8.270 nan 0.000 0.440 52 G N 0.688 109.522 108.800 0.056 0.000 2.408 52 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 52 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 52 G C 1.539 176.501 174.900 0.103 0.000 1.150 52 G CA 0.697 45.835 45.100 0.064 0.000 0.776 52 G HN 0.392 nan 8.290 nan 0.000 0.542 53 A N 0.637 123.517 122.820 0.101 0.000 1.902 53 A HA 0.108 4.428 4.320 -0.001 0.000 0.217 53 A C 2.413 180.116 177.584 0.199 0.000 1.181 53 A CA 1.229 53.351 52.037 0.141 0.000 0.623 53 A CB -0.410 18.666 19.000 0.127 0.000 0.818 53 A HN 0.341 nan 8.150 nan 0.000 0.443 54 L N -0.641 120.673 121.223 0.152 0.000 2.093 54 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 54 L C 2.582 179.528 176.870 0.126 0.000 1.085 54 L CA 1.830 56.751 54.840 0.136 0.000 0.755 54 L CB -0.331 41.770 42.059 0.069 0.000 0.904 54 L HN 0.495 nan 8.230 nan 0.000 0.435 55 K N -0.325 120.146 120.400 0.118 0.000 2.057 55 K HA -0.254 4.065 4.320 -0.001 0.000 0.206 55 K C 2.312 179.002 176.600 0.150 0.000 1.050 55 K CA 1.402 57.754 56.287 0.108 0.000 0.935 55 K CB -0.289 32.265 32.500 0.090 0.000 0.715 55 K HN 0.180 nan 8.250 nan 0.000 0.439 56 Y N 1.254 121.587 120.300 0.055 0.000 2.333 56 Y HA -0.138 4.412 4.550 -0.001 0.000 0.290 56 Y C 1.711 177.651 175.900 0.067 0.000 1.144 56 Y CA 1.723 59.854 58.100 0.052 0.000 1.228 56 Y CB 0.032 38.519 38.460 0.046 0.000 0.985 56 Y HN 0.210 nan 8.280 nan 0.000 0.542 57 S N -1.504 114.302 115.700 0.178 0.000 2.572 57 S HA 0.112 4.581 4.470 -0.001 0.000 0.228 57 S C 0.069 174.796 174.600 0.213 0.000 0.963 57 S CA 0.176 58.462 58.200 0.142 0.000 0.939 57 S CB -0.286 63.053 63.200 0.233 0.000 0.804 57 S HN 0.489 nan 8.310 nan 0.000 0.480 58 D N 1.439 121.924 120.400 0.141 0.000 2.792 58 D HA -0.290 4.349 4.640 -0.001 0.000 0.231 58 D C 0.867 177.223 176.300 0.093 0.000 1.160 58 D CA 1.218 55.290 54.000 0.120 0.000 0.697 58 D CB -1.849 39.044 40.800 0.155 0.000 1.070 58 D HN 0.621 nan 8.370 nan 0.000 0.426 59 M N -2.275 117.388 119.600 0.105 0.000 2.760 59 M HA -0.392 4.088 4.480 -0.001 0.000 0.130 59 M C 1.653 177.999 176.300 0.077 0.000 0.719 59 M CA 2.524 57.873 55.300 0.082 0.000 0.496 59 M CB -1.588 31.029 32.600 0.029 0.000 1.854 59 M HN 0.333 nan 8.290 nan 0.000 0.250 60 I N -0.149 120.420 120.570 -0.002 0.000 2.226 60 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 60 I C 2.173 178.250 176.117 -0.067 0.000 1.100 60 I CA 2.036 63.292 61.300 -0.073 0.000 1.374 60 I CB -0.141 37.741 38.000 -0.195 0.000 1.057 60 I HN 0.361 nan 8.210 nan 0.000 0.413 61 Y N 0.147 120.474 120.300 0.045 0.000 2.207 61 Y HA -0.266 4.284 4.550 -0.001 0.000 0.287 61 Y C 2.214 178.154 175.900 0.067 0.000 1.156 61 Y CA 1.357 59.483 58.100 0.043 0.000 1.182 61 Y CB -0.532 37.943 38.460 0.025 0.000 0.979 61 Y HN 0.209 nan 8.280 nan 0.000 0.521 62 L N 0.501 121.866 121.223 0.238 0.000 2.156 62 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 62 L C 2.339 179.312 176.870 0.171 0.000 1.095 62 L CA 1.586 56.548 54.840 0.203 0.000 0.770 62 L CB -0.729 41.464 42.059 0.224 0.000 0.914 62 L HN 0.110 nan 8.230 nan 0.000 0.439 63 K N -0.706 119.792 120.400 0.163 0.000 2.009 63 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 63 K C 2.056 178.714 176.600 0.096 0.000 1.049 63 K CA 1.284 57.660 56.287 0.149 0.000 0.929 63 K CB 0.010 32.581 32.500 0.119 0.000 0.714 63 K HN 0.099 nan 8.250 nan 0.000 0.440 64 K N 0.919 121.365 120.400 0.077 0.000 2.097 64 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 64 K C 2.204 178.850 176.600 0.076 0.000 1.049 64 K CA 1.081 57.405 56.287 0.062 0.000 0.933 64 K CB -0.304 32.225 32.500 0.048 0.000 0.717 64 K HN 0.285 nan 8.250 nan 0.000 0.442 65 L N 0.069 121.353 121.223 0.101 0.000 2.093 65 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 65 L C 2.557 179.469 176.870 0.070 0.000 1.085 65 L CA 0.785 55.679 54.840 0.091 0.000 0.755 65 L CB -0.362 41.762 42.059 0.109 0.000 0.904 65 L HN 0.147 nan 8.230 nan 0.000 0.435 66 C N -0.152 119.187 119.300 0.064 0.000 2.435 66 C HA -0.107 4.352 4.460 -0.001 0.000 0.279 66 C C 2.547 177.556 174.990 0.033 0.000 1.321 66 C CA 0.481 59.519 59.018 0.034 0.000 1.752 66 C CB -0.698 27.033 27.740 -0.015 0.000 1.959 66 C HN 0.503 nan 8.230 nan 0.000 0.500 67 E N 0.991 121.215 120.200 0.039 0.000 2.208 67 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 67 E C 2.319 178.936 176.600 0.028 0.000 0.988 67 E CA 1.089 57.509 56.400 0.033 0.000 0.828 67 E CB -0.162 29.558 29.700 0.033 0.000 0.763 67 E HN 0.679 nan 8.360 nan 0.000 0.478 68 A N 1.538 124.377 122.820 0.032 0.000 1.898 68 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 68 A C 2.393 179.987 177.584 0.017 0.000 1.181 68 A CA 1.533 53.581 52.037 0.018 0.000 0.620 68 A CB -0.544 18.470 19.000 0.024 0.000 0.819 68 A HN 0.286 nan 8.150 nan 0.000 0.442 69 A N -0.302 122.549 122.820 0.052 0.000 1.902 69 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 69 A C 2.168 179.814 177.584 0.103 0.000 1.181 69 A CA 1.497 53.599 52.037 0.107 0.000 0.623 69 A CB -0.588 18.480 19.000 0.112 0.000 0.818 69 A HN 0.460 nan 8.150 nan 0.000 0.443 70 L N -0.742 120.518 121.223 0.062 0.000 2.046 70 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 70 L C 2.692 179.584 176.870 0.036 0.000 1.077 70 L CA 1.951 56.823 54.840 0.054 0.000 0.747 70 L CB -0.376 41.706 42.059 0.038 0.000 0.896 70 L HN 0.689 nan 8.230 nan 0.000 0.432 71 E N 0.521 120.728 120.200 0.011 0.000 2.158 71 E HA -0.253 4.096 4.350 -0.001 0.000 0.191 71 E C 2.198 178.765 176.600 -0.055 0.000 0.982 71 E CA 0.906 57.299 56.400 -0.012 0.000 0.823 71 E CB 0.064 29.758 29.700 -0.011 0.000 0.766 71 E HN 0.323 nan 8.360 nan 0.000 0.468 72 K N -0.394 119.938 120.400 -0.113 0.000 2.155 72 K HA -0.095 4.225 4.320 -0.001 0.000 0.203 72 K C 0.381 176.738 176.600 -0.406 0.000 1.052 72 K CA 0.940 57.052 56.287 -0.291 0.000 0.948 72 K CB 0.160 32.403 32.500 -0.429 0.000 0.728 72 K HN 0.233 nan 8.250 nan 0.000 0.448 73 H N -0.063 119.007 119.070 -0.000 0.000 2.429 73 H HA 0.186 4.742 4.556 -0.000 0.000 0.237 73 H C -2.218 173.107 175.328 -0.004 0.000 1.378 73 H CA -1.960 54.085 56.048 -0.004 0.000 1.170 73 H CB 1.165 30.925 29.762 -0.002 0.000 1.671 73 H HN 0.174 nan 8.280 nan 0.000 0.541 74 P HA -0.198 nan 4.420 nan 0.000 0.219 74 P C 0.928 178.247 177.300 0.032 0.000 1.153 74 P CA 1.482 64.604 63.100 0.037 0.000 0.865 74 P CB 0.467 32.176 31.700 0.015 0.000 0.788 75 D N -2.044 118.376 120.400 0.032 0.000 2.350 75 D HA 0.049 4.689 4.640 -0.001 0.000 0.213 75 D C 0.603 176.893 176.300 -0.017 0.000 1.031 75 D CA 0.306 54.307 54.000 0.001 0.000 0.861 75 D CB -0.019 40.777 40.800 -0.007 0.000 0.926 75 D HN 0.144 nan 8.370 nan 0.000 0.520 76 I N 2.557 123.133 120.570 0.011 0.000 2.352 76 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 76 I C -2.250 173.868 176.117 0.002 0.000 1.036 76 I CA -2.512 58.780 61.300 -0.013 0.000 1.336 76 I CB 0.698 38.687 38.000 -0.017 0.000 1.407 76 I HN -0.390 nan 8.210 nan 0.000 0.497 77 P HA 0.227 nan 4.420 nan 0.000 0.265 77 P C -0.531 176.816 177.300 0.078 0.000 1.222 77 P CA 0.370 63.495 63.100 0.043 0.000 0.767 77 P CB 0.285 32.015 31.700 0.050 0.000 0.801 78 I N 3.694 124.311 120.570 0.079 0.000 2.418 78 I HA 0.285 4.454 4.170 -0.001 0.000 0.287 78 I C -0.121 176.036 176.117 0.066 0.000 1.008 78 I CA -0.786 60.555 61.300 0.068 0.000 1.104 78 I CB 1.653 39.687 38.000 0.056 0.000 1.264 78 I HN 0.317 nan 8.210 nan 0.000 0.438 79 C N 8.178 127.512 119.300 0.058 0.000 2.303 79 C HA 0.569 5.029 4.460 -0.001 0.000 0.326 79 C C -0.146 174.848 174.990 0.006 0.000 1.285 79 C CA -0.543 58.505 59.018 0.051 0.000 1.675 79 C CB -0.052 27.720 27.740 0.053 0.000 2.289 79 C HN 0.567 nan 8.230 nan 0.000 0.512 80 I N 6.307 126.846 120.570 -0.052 0.000 2.297 80 I HA 0.271 4.441 4.170 -0.001 0.000 0.291 80 I C 0.010 176.003 176.117 -0.207 0.000 1.033 80 I CA 0.269 61.412 61.300 -0.262 0.000 1.253 80 I CB 0.258 37.999 38.000 -0.432 0.000 1.396 80 I HN 0.781 nan 8.210 nan 0.000 0.476 81 H N 6.152 125.099 119.070 -0.206 0.000 2.539 81 H HA 0.454 5.010 4.556 -0.001 0.000 0.332 81 H C -0.957 174.571 175.328 0.333 0.000 1.031 81 H CA -0.741 55.361 56.048 0.090 0.000 1.206 81 H CB 1.574 31.360 29.762 0.040 0.000 1.446 81 H HN 0.471 nan 8.280 nan 0.000 0.496 82 L N 4.604 125.882 121.223 0.091 0.000 2.361 82 L HA 0.219 4.559 4.340 -0.001 0.000 0.278 82 L C -0.504 176.128 176.870 -0.397 0.000 1.113 82 L CA 0.109 54.939 54.840 -0.017 0.000 0.849 82 L CB 0.215 42.210 42.059 -0.107 0.000 1.155 82 L HN 0.711 nan 8.230 nan 0.000 0.452 83 D N 4.164 124.474 120.400 -0.150 0.000 2.198 83 D HA 0.232 4.872 4.640 -0.001 0.000 0.245 83 D C -0.135 176.156 176.300 -0.015 0.000 1.079 83 D CA 0.336 54.262 54.000 -0.124 0.000 0.854 83 D CB 0.351 41.169 40.800 0.031 0.000 1.148 83 D HN 0.607 nan 8.370 nan 0.000 0.456 84 H N 1.448 120.557 119.070 0.064 0.000 2.756 84 H HA -0.128 4.427 4.556 -0.001 0.000 0.315 84 H C 0.515 175.854 175.328 0.017 0.000 1.210 84 H CA 0.921 57.002 56.048 0.055 0.000 1.150 84 H CB -1.510 28.284 29.762 0.053 0.000 1.463 84 H HN 0.459 nan 8.280 nan 0.000 0.427 85 G N 0.728 109.560 108.800 0.053 0.000 2.483 85 G HA2 0.234 4.194 3.960 -0.001 0.000 0.248 85 G HA3 0.234 4.194 3.960 -0.001 0.000 0.248 85 G C 0.982 175.917 174.900 0.059 0.000 1.248 85 G CA 0.240 45.352 45.100 0.020 0.000 0.838 85 G HN 0.384 nan 8.290 nan 0.000 0.566 86 D N -1.000 119.428 120.400 0.046 0.000 2.379 86 D HA 0.034 4.674 4.640 -0.001 0.000 0.218 86 D C 1.289 177.616 176.300 0.046 0.000 1.006 86 D CA 0.954 55.001 54.000 0.079 0.000 0.893 86 D CB -0.098 40.750 40.800 0.081 0.000 1.019 86 D HN 0.518 nan 8.370 nan 0.000 0.503 87 T N -2.483 112.069 114.554 -0.004 0.000 2.916 87 T HA 0.406 4.755 4.350 -0.001 0.000 0.292 87 T C 0.759 175.409 174.700 -0.083 0.000 1.064 87 T CA -0.841 61.238 62.100 -0.036 0.000 1.011 87 T CB 1.883 70.731 68.868 -0.034 0.000 1.152 87 T HN -0.070 nan 8.240 nan 0.000 0.510 88 L N 0.592 121.751 121.223 -0.108 0.000 2.131 88 L HA 0.088 4.428 4.340 -0.001 0.000 0.210 88 L C 2.421 179.151 176.870 -0.233 0.000 1.092 88 L CA 2.005 56.739 54.840 -0.177 0.000 0.759 88 L CB -1.006 40.950 42.059 -0.172 0.000 0.903 88 L HN 0.907 nan 8.230 nan 0.000 0.435 89 E N -0.736 119.364 120.200 -0.167 0.000 2.153 89 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 89 E C 2.188 178.693 176.600 -0.159 0.000 0.988 89 E CA 1.478 57.782 56.400 -0.160 0.000 0.811 89 E CB -0.248 29.392 29.700 -0.100 0.000 0.746 89 E HN 0.530 nan 8.360 nan 0.000 0.466 90 S N -0.651 114.968 115.700 -0.135 0.000 2.356 90 S HA -0.143 4.327 4.470 -0.001 0.000 0.223 90 S C 1.991 176.485 174.600 -0.176 0.000 1.032 90 S CA 1.287 59.407 58.200 -0.132 0.000 1.005 90 S CB -0.388 62.757 63.200 -0.092 0.000 0.867 90 S HN 0.425 nan 8.310 nan 0.000 0.449 91 V N 0.333 120.138 119.914 -0.181 0.000 2.809 91 V HA 0.043 4.162 4.120 -0.001 0.000 0.256 91 V C 1.662 177.635 176.094 -0.202 0.000 1.080 91 V CA 1.333 63.527 62.300 -0.177 0.000 1.102 91 V CB -0.545 31.201 31.823 -0.129 0.000 0.705 91 V HN 0.305 nan 8.190 nan 0.000 0.475 92 K N 0.008 120.231 120.400 -0.295 0.000 2.031 92 K HA 0.045 4.364 4.320 -0.001 0.000 0.205 92 K C 2.245 178.766 176.600 -0.131 0.000 1.049 92 K CA 2.003 58.114 56.287 -0.294 0.000 0.939 92 K CB -0.328 31.939 32.500 -0.389 0.000 0.717 92 K HN 0.443 nan 8.250 nan 0.000 0.438 93 M N 0.566 120.075 119.600 -0.151 0.000 2.117 93 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 93 M C 2.461 178.640 176.300 -0.202 0.000 1.065 93 M CA 1.673 56.892 55.300 -0.136 0.000 1.114 93 M CB -0.431 32.087 32.600 -0.137 0.000 1.361 93 M HN 0.222 nan 8.290 nan 0.000 0.408 94 A N 0.929 123.562 122.820 -0.312 0.000 1.845 94 A HA -0.158 4.161 4.320 -0.001 0.000 0.215 94 A C 2.074 179.507 177.584 -0.251 0.000 1.195 94 A CA 1.671 53.350 52.037 -0.595 0.000 0.616 94 A CB -1.039 17.556 19.000 -0.676 0.000 0.832 94 A HN 0.447 nan 8.150 nan 0.000 0.443 95 I N 0.164 120.705 120.570 -0.049 0.000 2.248 95 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 95 I C 1.293 177.475 176.117 0.109 0.000 1.107 95 I CA 1.538 62.904 61.300 0.111 0.000 1.373 95 I CB -0.434 37.672 38.000 0.176 0.000 1.055 95 I HN 0.253 nan 8.210 nan 0.000 0.418 96 D N 0.378 120.812 120.400 0.056 0.000 2.371 96 D HA -0.010 4.630 4.640 -0.001 0.000 0.221 96 D C 1.947 178.286 176.300 0.066 0.000 0.986 96 D CA 0.810 54.845 54.000 0.059 0.000 0.899 96 D CB 0.051 40.873 40.800 0.036 0.000 0.902 96 D HN 0.358 nan 8.370 nan 0.000 0.530 97 L N -0.912 120.360 121.223 0.082 0.000 2.592 97 L HA 0.217 4.557 4.340 -0.001 0.000 0.227 97 L C 1.369 178.398 176.870 0.265 0.000 1.127 97 L CA 0.296 55.231 54.840 0.158 0.000 0.884 97 L CB 0.182 42.352 42.059 0.185 0.000 1.065 97 L HN 0.107 nan 8.230 nan 0.000 0.457 98 G N -0.384 108.568 108.800 0.253 0.000 2.144 98 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 98 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 98 G C 0.219 175.292 174.900 0.289 0.000 0.988 98 G CA -0.602 44.632 45.100 0.223 0.000 0.659 98 G HN 0.174 nan 8.290 nan 0.000 0.522 99 F N 1.339 121.330 119.950 0.068 0.000 2.545 99 F HA 0.336 4.863 4.527 -0.001 0.000 0.348 99 F C 1.844 177.704 175.800 0.099 0.000 1.163 99 F CA 0.753 58.801 58.000 0.081 0.000 1.331 99 F CB 1.060 40.098 39.000 0.064 0.000 1.138 99 F HN 0.223 nan 8.300 nan 0.000 0.602 100 S N -0.306 115.524 115.700 0.216 0.000 2.629 100 S HA 0.312 4.782 4.470 -0.001 0.000 0.236 100 S C -0.057 174.686 174.600 0.239 0.000 1.010 100 S CA -0.230 58.088 58.200 0.197 0.000 0.981 100 S CB 0.492 63.777 63.200 0.143 0.000 0.919 100 S HN 0.489 nan 8.310 nan 0.000 0.514 101 S N 0.315 116.192 115.700 0.296 0.000 2.565 101 S HA 0.621 5.091 4.470 -0.001 0.000 0.274 101 S C -1.697 173.100 174.600 0.330 0.000 1.144 101 S CA -0.180 58.224 58.200 0.340 0.000 0.849 101 S CB 1.402 64.846 63.200 0.405 0.000 1.103 101 S HN 1.179 nan 8.310 nan 0.000 0.455 102 V N 1.619 121.671 119.914 0.231 0.000 2.932 102 V HA 0.730 4.849 4.120 -0.001 0.000 0.307 102 V C -0.806 175.310 176.094 0.036 0.000 1.147 102 V CA -0.871 61.441 62.300 0.020 0.000 0.951 102 V CB 1.835 33.669 31.823 0.018 0.000 1.031 102 V HN 1.000 nan 8.190 nan 0.000 0.426 103 M N 4.996 124.541 119.600 -0.092 0.000 2.205 103 M HA 0.697 5.176 4.480 -0.001 0.000 0.344 103 M C -1.632 174.670 176.300 0.004 0.000 1.085 103 M CA -0.839 54.477 55.300 0.028 0.000 1.001 103 M CB 1.530 34.155 32.600 0.041 0.000 1.626 103 M HN 0.905 nan 8.290 nan 0.000 0.442 104 I N 5.450 126.041 120.570 0.035 0.000 2.330 104 I HA 0.316 4.486 4.170 -0.001 0.000 0.286 104 I C -1.170 174.992 176.117 0.075 0.000 1.025 104 I CA -0.114 61.208 61.300 0.037 0.000 1.197 104 I CB 0.873 38.880 38.000 0.012 0.000 1.358 104 I HN 0.601 nan 8.210 nan 0.000 0.467 105 D N 6.434 126.901 120.400 0.112 0.000 2.485 105 D HA 0.512 5.152 4.640 -0.001 0.000 0.221 105 D C 0.061 176.500 176.300 0.230 0.000 1.112 105 D CA -0.188 53.907 54.000 0.159 0.000 0.911 105 D CB 1.079 42.032 40.800 0.255 0.000 1.019 105 D HN 0.586 nan 8.370 nan 0.000 0.516 106 A N 2.645 125.557 122.820 0.153 0.000 2.594 106 A HA 0.147 4.466 4.320 -0.001 0.000 0.287 106 A C 1.704 179.304 177.584 0.025 0.000 1.227 106 A CA 0.155 52.258 52.037 0.109 0.000 0.952 106 A CB -0.241 18.783 19.000 0.039 0.000 1.161 106 A HN 0.453 nan 8.150 nan 0.000 0.524 107 S N 0.785 116.538 115.700 0.090 0.000 2.469 107 S HA -0.207 4.263 4.470 -0.001 0.000 0.238 107 S C 1.591 176.218 174.600 0.045 0.000 0.998 107 S CA 1.335 59.544 58.200 0.014 0.000 0.957 107 S CB -0.822 62.371 63.200 -0.013 0.000 0.764 107 S HN 0.825 nan 8.310 nan 0.000 0.514 108 H N -0.728 118.319 119.070 -0.039 0.000 2.539 108 H HA 0.337 4.892 4.556 -0.001 0.000 0.267 108 H C 0.051 175.288 175.328 -0.151 0.000 0.982 108 H CA -0.030 55.950 56.048 -0.112 0.000 1.146 108 H CB -0.803 28.856 29.762 -0.172 0.000 1.382 108 H HN 0.531 nan 8.280 nan 0.000 0.577 109 H N 1.238 120.116 119.070 -0.320 0.000 2.496 109 H HA 0.346 4.901 4.556 -0.001 0.000 0.342 109 H C -2.072 173.214 175.328 -0.069 0.000 1.170 109 H CA -1.680 54.234 56.048 -0.223 0.000 1.274 109 H CB 0.982 30.573 29.762 -0.285 0.000 1.538 109 H HN 0.126 nan 8.280 nan 0.000 0.542 110 P HA -0.069 nan 4.420 nan 0.000 0.268 110 P C 0.394 177.808 177.300 0.189 0.000 1.204 110 P CA 0.214 63.398 63.100 0.139 0.000 0.768 110 P CB 0.376 32.146 31.700 0.118 0.000 0.842 111 F N 3.224 123.210 119.950 0.060 0.000 2.080 111 F HA -0.414 4.113 4.527 -0.001 0.000 0.289 111 F C 1.703 177.568 175.800 0.109 0.000 1.101 111 F CA 2.303 60.364 58.000 0.101 0.000 1.267 111 F CB -0.505 38.548 39.000 0.088 0.000 0.943 111 F HN 0.353 nan 8.300 nan 0.000 0.508 112 D N -0.412 120.218 120.400 0.383 0.000 2.182 112 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 112 D C 2.129 178.452 176.300 0.040 0.000 0.986 112 D CA 1.551 55.675 54.000 0.207 0.000 0.847 112 D CB -0.410 40.493 40.800 0.172 0.000 0.942 112 D HN 0.445 nan 8.370 nan 0.000 0.467 113 E N 0.649 120.862 120.200 0.022 0.000 2.112 113 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 113 E C 1.599 178.112 176.600 -0.144 0.000 0.979 113 E CA 0.729 57.078 56.400 -0.084 0.000 0.814 113 E CB -0.300 29.341 29.700 -0.097 0.000 0.762 113 E HN 0.363 nan 8.360 nan 0.000 0.460 114 N N -0.584 118.077 118.700 -0.065 0.000 2.039 114 N HA -0.162 4.578 4.740 -0.001 0.000 0.193 114 N C 1.758 177.248 175.510 -0.034 0.000 1.044 114 N CA 1.953 54.992 53.050 -0.019 0.000 0.847 114 N CB 0.011 38.532 38.487 0.057 0.000 1.030 114 N HN 0.045 nan 8.380 nan 0.000 0.422 115 V N 1.506 121.349 119.914 -0.118 0.000 2.317 115 V HA -0.290 3.830 4.120 -0.001 0.000 0.251 115 V C 2.599 178.555 176.094 -0.230 0.000 1.065 115 V CA 2.047 64.142 62.300 -0.341 0.000 1.049 115 V CB -0.863 30.723 31.823 -0.394 0.000 0.651 115 V HN 0.406 nan 8.190 nan 0.000 0.450 116 R N -0.355 120.055 120.500 -0.150 0.000 2.070 116 R HA -0.134 4.205 4.340 -0.001 0.000 0.233 116 R C 2.339 178.561 176.300 -0.130 0.000 1.137 116 R CA 1.781 57.806 56.100 -0.126 0.000 0.945 116 R CB -0.194 30.044 30.300 -0.103 0.000 0.845 116 R HN 0.361 nan 8.270 nan 0.000 0.430 117 I N 0.962 121.448 120.570 -0.141 0.000 2.069 117 I HA -0.287 3.883 4.170 -0.001 0.000 0.237 117 I C 2.289 178.346 176.117 -0.100 0.000 1.053 117 I CA 1.854 63.079 61.300 -0.126 0.000 1.311 117 I CB -1.691 36.224 38.000 -0.143 0.000 1.030 117 I HN 0.274 nan 8.210 nan 0.000 0.398 118 T N 0.955 115.456 114.554 -0.088 0.000 2.653 118 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 118 T C 2.019 176.629 174.700 -0.150 0.000 1.035 118 T CA 1.804 63.849 62.100 -0.092 0.000 1.154 118 T CB -0.254 68.559 68.868 -0.093 0.000 0.862 118 T HN 0.283 nan 8.240 nan 0.000 0.441 119 K N 0.498 120.787 120.400 -0.184 0.000 2.032 119 K HA -0.169 4.151 4.320 -0.001 0.000 0.209 119 K C 2.475 179.004 176.600 -0.119 0.000 1.048 119 K CA 1.658 57.844 56.287 -0.168 0.000 0.927 119 K CB -0.165 32.241 32.500 -0.156 0.000 0.712 119 K HN 0.463 nan 8.250 nan 0.000 0.441 120 E N 0.233 120.377 120.200 -0.094 0.000 2.153 120 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 120 E C 1.723 178.296 176.600 -0.045 0.000 0.988 120 E CA 0.895 57.259 56.400 -0.059 0.000 0.811 120 E CB 0.231 29.896 29.700 -0.058 0.000 0.746 120 E HN 0.061 nan 8.360 nan 0.000 0.466 121 V N 0.119 119.988 119.914 -0.075 0.000 2.488 121 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 121 V C 2.280 178.321 176.094 -0.088 0.000 1.046 121 V CA 1.045 63.306 62.300 -0.066 0.000 1.053 121 V CB 0.195 31.971 31.823 -0.077 0.000 0.679 121 V HN 0.204 nan 8.190 nan 0.000 0.458 122 V N 0.476 120.283 119.914 -0.179 0.000 2.490 122 V HA -0.246 3.874 4.120 -0.001 0.000 0.250 122 V C 2.625 178.532 176.094 -0.311 0.000 1.061 122 V CA 1.916 63.992 62.300 -0.373 0.000 1.064 122 V CB -0.996 30.594 31.823 -0.388 0.000 0.670 122 V HN 0.558 nan 8.190 nan 0.000 0.461 123 A N -1.030 121.717 122.820 -0.122 0.000 1.872 123 A HA -0.222 4.098 4.320 -0.001 0.000 0.214 123 A C 2.140 179.728 177.584 0.006 0.000 1.187 123 A CA 1.785 53.797 52.037 -0.042 0.000 0.614 123 A CB -0.760 18.235 19.000 -0.008 0.000 0.826 123 A HN 0.566 nan 8.150 nan 0.000 0.442 124 Y N 0.503 120.757 120.300 -0.076 0.000 2.097 124 Y HA -0.172 4.378 4.550 -0.001 0.000 0.282 124 Y C 2.754 178.638 175.900 -0.027 0.000 1.152 124 Y CA 1.776 59.850 58.100 -0.043 0.000 1.136 124 Y CB -0.355 38.077 38.460 -0.046 0.000 0.975 124 Y HN 0.328 nan 8.280 nan 0.000 0.498 125 A N -0.650 122.272 122.820 0.170 0.000 1.855 125 A HA -0.219 4.100 4.320 -0.001 0.000 0.215 125 A C 1.959 179.601 177.584 0.098 0.000 1.191 125 A CA 1.913 54.025 52.037 0.125 0.000 0.613 125 A CB -1.374 17.665 19.000 0.064 0.000 0.829 125 A HN 0.728 nan 8.150 nan 0.000 0.442 126 H N -0.659 118.315 119.070 -0.160 0.000 2.387 126 H HA -0.041 4.514 4.556 -0.001 0.000 0.299 126 H C 1.890 177.206 175.328 -0.021 0.000 1.099 126 H CA 0.443 56.296 56.048 -0.324 0.000 1.315 126 H CB -0.004 29.352 29.762 -0.676 0.000 1.380 126 H HN 0.534 nan 8.280 nan 0.000 0.513 127 A N 0.535 123.396 122.820 0.068 0.000 2.223 127 A HA 0.041 4.360 4.320 -0.001 0.000 0.222 127 A C 1.437 179.006 177.584 -0.025 0.000 1.317 127 A CA 0.605 52.648 52.037 0.010 0.000 0.985 127 A CB -0.202 18.750 19.000 -0.080 0.000 0.858 127 A HN 0.261 nan 8.150 nan 0.000 0.496 128 R N -2.978 117.545 120.500 0.039 0.000 2.361 128 R HA 0.270 4.609 4.340 -0.001 0.000 0.233 128 R C 0.887 177.232 176.300 0.075 0.000 0.668 128 R CA 1.452 57.564 56.100 0.020 0.000 0.890 128 R CB -0.904 29.385 30.300 -0.019 0.000 1.565 128 R HN 0.901 nan 8.270 nan 0.000 0.480 129 S N -1.121 114.673 115.700 0.157 0.000 2.427 129 S HA -0.189 4.280 4.470 -0.001 0.000 0.253 129 S C 0.294 175.069 174.600 0.293 0.000 1.246 129 S CA 1.125 59.445 58.200 0.201 0.000 1.421 129 S CB -1.971 nan 63.200 nan 0.000 1.769 129 S HN 0.076 nan 8.310 nan 0.000 0.620 130 V N 3.596 123.655 119.914 0.241 0.000 2.529 130 V HA 0.411 4.530 4.120 -0.001 0.000 0.292 130 V C 1.159 177.438 176.094 0.308 0.000 1.028 130 V CA 0.169 62.620 62.300 0.252 0.000 1.074 130 V CB 1.050 32.997 31.823 0.206 0.000 0.958 130 V HN 0.594 nan 8.190 nan 0.000 0.481 131 S N 3.734 119.626 115.700 0.320 0.000 2.584 131 S HA 0.439 4.909 4.470 -0.001 0.000 0.270 131 S C -0.089 174.645 174.600 0.224 0.000 1.346 131 S CA -0.472 57.920 58.200 0.321 0.000 1.018 131 S CB 1.259 64.625 63.200 0.276 0.000 0.899 131 S HN 0.542 nan 8.310 nan 0.000 0.542 132 V N 1.823 121.841 119.914 0.174 0.000 2.638 132 V HA 0.484 4.603 4.120 -0.001 0.000 0.306 132 V C -0.173 175.992 176.094 0.118 0.000 1.052 132 V CA -0.693 61.660 62.300 0.089 0.000 0.885 132 V CB 1.793 33.574 31.823 -0.070 0.000 0.999 132 V HN 0.903 nan 8.190 nan 0.000 0.424 133 E N 3.093 123.381 120.200 0.147 0.000 2.212 133 E HA 0.838 5.187 4.350 -0.001 0.000 0.268 133 E C -0.910 175.767 176.600 0.129 0.000 0.902 133 E CA -0.525 55.964 56.400 0.147 0.000 0.779 133 E CB 2.261 32.081 29.700 0.200 0.000 1.172 133 E HN 0.893 nan 8.360 nan 0.000 0.409 134 A N 3.429 126.325 122.820 0.128 0.000 2.532 134 A HA 0.600 4.920 4.320 -0.001 0.000 0.290 134 A C -1.210 176.382 177.584 0.012 0.000 1.143 134 A CA -0.699 51.409 52.037 0.119 0.000 0.728 134 A CB 1.880 21.045 19.000 0.274 0.000 1.317 134 A HN 0.712 nan 8.150 nan 0.000 0.414 135 E N -0.523 119.621 120.200 -0.093 0.000 2.312 135 E HA 0.636 4.985 4.350 -0.001 0.000 0.267 135 E C -2.225 174.137 176.600 -0.397 0.000 0.894 135 E CA -0.669 55.614 56.400 -0.195 0.000 0.773 135 E CB 1.973 31.577 29.700 -0.160 0.000 1.241 135 E HN 0.527 nan 8.360 nan 0.000 0.432 136 L N 3.328 124.316 121.223 -0.392 0.000 2.471 136 L HA 0.720 5.060 4.340 -0.001 0.000 0.263 136 L C -0.643 176.110 176.870 -0.195 0.000 0.985 136 L CA 0.426 55.009 54.840 -0.428 0.000 0.868 136 L CB 1.228 42.951 42.059 -0.561 0.000 1.203 136 L HN 0.687 nan 8.230 nan 0.000 0.429 148 N N -0.220 118.467 118.700 -0.021 0.000 1.365 148 N HA -0.218 4.522 4.740 -0.001 0.000 0.424 148 N C -0.358 175.192 175.510 0.066 0.000 1.126 148 N CA 1.838 54.916 53.050 0.046 0.000 0.749 148 N CB -1.088 37.386 38.487 -0.022 0.000 0.928 148 N HN 0.851 nan 8.380 nan 0.000 0.573 149 T N -0.198 114.420 114.554 0.106 0.000 3.760 149 T HA -0.154 4.195 4.350 -0.001 0.000 0.366 149 T C 1.418 176.141 174.700 0.037 0.000 0.761 149 T CA 0.762 62.905 62.100 0.071 0.000 1.887 149 T CB -1.655 67.259 68.868 0.077 0.000 1.811 149 T HN 0.562 nan 8.240 nan 0.000 0.749 150 V N -0.160 119.772 119.914 0.030 0.000 2.277 150 V HA -0.343 3.776 4.120 -0.001 0.000 0.253 150 V C 2.005 178.099 176.094 0.001 0.000 1.067 150 V CA 2.401 64.706 62.300 0.009 0.000 1.047 150 V CB -0.419 31.409 31.823 0.008 0.000 0.649 150 V HN 0.887 nan 8.190 nan 0.000 0.447 151 Q N -2.956 116.846 119.800 0.003 0.000 2.371 151 Q HA -0.204 4.136 4.340 -0.001 0.000 0.169 151 Q C 0.474 176.472 176.000 -0.003 0.000 0.577 151 Q CA 0.972 56.774 55.803 -0.001 0.000 1.340 151 Q CB -1.617 27.119 28.738 -0.004 0.000 1.201 151 Q HN 0.624 nan 8.270 nan 0.000 0.984 152 L N 0.080 121.301 121.223 -0.004 0.000 0.914 152 L HA -0.260 4.080 4.340 -0.001 0.000 0.362 152 L C 0.680 177.544 176.870 -0.010 0.000 1.087 152 L CA 1.864 56.700 54.840 -0.007 0.000 1.212 152 L CB -0.836 41.220 42.059 -0.005 0.000 0.070 152 L HN 0.529 nan 8.230 nan 0.000 0.197 153 T N -1.596 112.951 114.554 -0.012 0.000 2.867 153 T HA 0.412 4.761 4.350 -0.001 0.000 0.282 153 T C -0.236 174.463 174.700 -0.003 0.000 1.000 153 T CA -0.925 61.167 62.100 -0.012 0.000 1.042 153 T CB 2.042 70.893 68.868 -0.028 0.000 0.973 153 T HN 0.457 nan 8.240 nan 0.000 0.465 154 E N 4.037 124.241 120.200 0.007 0.000 2.152 154 E HA 0.193 4.542 4.350 -0.001 0.000 0.285 154 E C -1.359 175.253 176.600 0.021 0.000 1.043 154 E CA -2.512 53.893 56.400 0.009 0.000 0.839 154 E CB 1.594 31.296 29.700 0.003 0.000 1.069 154 E HN 0.499 nan 8.360 nan 0.000 0.399 155 P HA -0.240 nan 4.420 nan 0.000 0.216 155 P C 1.081 178.402 177.300 0.036 0.000 1.154 155 P CA 1.278 64.391 63.100 0.022 0.000 0.865 155 P CB 0.548 32.255 31.700 0.010 0.000 0.789 156 Q N -0.191 119.626 119.800 0.027 0.000 2.124 156 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 156 Q C 1.927 177.962 176.000 0.058 0.000 0.977 156 Q CA 1.617 57.438 55.803 0.030 0.000 0.850 156 Q CB -0.878 27.864 28.738 0.007 0.000 0.901 156 Q HN 0.227 nan 8.270 nan 0.000 0.429 157 D N -0.665 119.775 120.400 0.066 0.000 2.097 157 D HA -0.100 4.539 4.640 -0.001 0.000 0.197 157 D C 1.607 178.070 176.300 0.272 0.000 0.984 157 D CA 1.377 55.463 54.000 0.143 0.000 0.826 157 D CB -0.349 40.525 40.800 0.123 0.000 0.973 157 D HN 0.311 nan 8.370 nan 0.000 0.460 158 A N 1.029 123.951 122.820 0.168 0.000 1.883 158 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 158 A C 2.084 179.783 177.584 0.191 0.000 1.186 158 A CA 1.964 54.095 52.037 0.158 0.000 0.624 158 A CB -0.563 18.482 19.000 0.074 0.000 0.822 158 A HN 0.194 nan 8.150 nan 0.000 0.444 159 K N -0.329 120.154 120.400 0.138 0.000 2.148 159 K HA -0.137 4.183 4.320 -0.001 0.000 0.204 159 K C 2.104 178.789 176.600 0.143 0.000 1.050 159 K CA 1.650 58.005 56.287 0.114 0.000 0.942 159 K CB -0.126 32.417 32.500 0.072 0.000 0.724 159 K HN 0.479 nan 8.250 nan 0.000 0.446 160 K N -0.386 120.132 120.400 0.198 0.000 2.137 160 K HA -0.097 4.222 4.320 -0.001 0.000 0.202 160 K C 1.911 178.701 176.600 0.316 0.000 1.052 160 K CA 0.693 57.119 56.287 0.232 0.000 0.961 160 K CB -0.118 32.517 32.500 0.226 0.000 0.741 160 K HN 0.093 nan 8.250 nan 0.000 0.452 161 F N 1.171 121.263 119.950 0.236 0.000 2.113 161 F HA -0.196 4.330 4.527 -0.001 0.000 0.297 161 F C 1.786 177.582 175.800 -0.007 0.000 1.103 161 F CA 1.216 59.238 58.000 0.035 0.000 1.248 161 F CB -0.207 38.761 39.000 -0.053 0.000 0.999 161 F HN -0.225 nan 8.300 nan 0.000 0.475 162 V N 0.692 120.734 119.914 0.212 0.000 2.237 162 V HA -0.313 3.806 4.120 -0.001 0.000 0.245 162 V C 2.247 178.343 176.094 0.003 0.000 1.046 162 V CA 2.368 64.728 62.300 0.099 0.000 1.007 162 V CB -0.830 31.072 31.823 0.132 0.000 0.638 162 V HN 0.335 nan 8.190 nan 0.000 0.445 163 E N -0.015 120.207 120.200 0.036 0.000 2.114 163 E HA -0.259 4.091 4.350 -0.001 0.000 0.199 163 E C 2.164 178.751 176.600 -0.021 0.000 1.008 163 E CA 1.548 57.961 56.400 0.020 0.000 0.810 163 E CB -0.259 29.466 29.700 0.042 0.000 0.739 163 E HN 0.499 nan 8.360 nan 0.000 0.456 164 L N 0.290 121.478 121.223 -0.060 0.000 2.313 164 L HA -0.078 4.261 4.340 -0.001 0.000 0.214 164 L C 2.548 179.290 176.870 -0.214 0.000 1.119 164 L CA 1.418 56.189 54.840 -0.115 0.000 0.809 164 L CB -0.280 41.712 42.059 -0.111 0.000 0.933 164 L HN 0.340 nan 8.230 nan 0.000 0.449 165 T N -5.781 108.597 114.554 -0.294 0.000 2.978 165 T HA 0.197 4.546 4.350 -0.001 0.000 0.248 165 T C 1.515 176.123 174.700 -0.154 0.000 1.018 165 T CA 0.586 62.496 62.100 -0.318 0.000 1.026 165 T CB 0.749 69.275 68.868 -0.570 0.000 1.032 165 T HN 0.295 nan 8.240 nan 0.000 0.485 166 G N 2.096 110.855 108.800 -0.069 0.000 2.155 166 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 166 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 166 G C 0.304 175.263 174.900 0.098 0.000 0.983 166 G CA 0.328 45.455 45.100 0.044 0.000 0.676 166 G HN 1.587 nan 8.290 nan 0.000 0.528 167 V N -2.172 117.755 119.914 0.023 0.000 2.928 167 V HA 0.190 4.309 4.120 -0.001 0.000 0.307 167 V C 1.297 177.469 176.094 0.129 0.000 1.105 167 V CA 0.922 63.255 62.300 0.056 0.000 1.223 167 V CB 0.662 32.537 31.823 0.086 0.000 0.930 167 V HN 0.246 nan 8.190 nan 0.000 0.499 168 D N 2.330 122.827 120.400 0.162 0.000 2.249 168 D HA 0.283 4.922 4.640 -0.001 0.000 0.205 168 D C 0.684 177.031 176.300 0.078 0.000 0.962 168 D CA 1.743 55.834 54.000 0.151 0.000 0.860 168 D CB 0.741 41.662 40.800 0.201 0.000 0.955 168 D HN 0.931 nan 8.370 nan 0.000 0.505 169 A N 0.484 123.351 122.820 0.079 0.000 2.594 169 A HA 0.589 4.908 4.320 -0.001 0.000 0.291 169 A C -1.866 175.761 177.584 0.071 0.000 1.105 169 A CA -0.570 51.494 52.037 0.046 0.000 0.694 169 A CB 2.368 21.377 19.000 0.014 0.000 1.291 169 A HN 0.061 nan 8.150 nan 0.000 0.410 170 L N 1.103 122.358 121.223 0.052 0.000 2.470 170 L HA 0.775 5.114 4.340 -0.001 0.000 0.268 170 L C -0.180 176.708 176.870 0.030 0.000 0.964 170 L CA -0.187 54.685 54.840 0.054 0.000 0.839 170 L CB 1.126 43.225 42.059 0.066 0.000 1.276 170 L HN 1.199 nan 8.230 nan 0.000 0.403 171 A N 5.175 128.014 122.820 0.032 0.000 2.366 171 A HA 0.664 4.983 4.320 -0.001 0.000 0.272 171 A C -0.316 177.257 177.584 -0.018 0.000 1.135 171 A CA -0.267 51.807 52.037 0.060 0.000 0.804 171 A CB 0.643 19.698 19.000 0.092 0.000 1.064 171 A HN 0.817 nan 8.150 nan 0.000 0.499 172 V N -0.684 119.231 119.914 0.001 0.000 3.001 172 V HA 0.888 5.007 4.120 -0.001 0.000 0.314 172 V C 0.251 176.335 176.094 -0.017 0.000 1.099 172 V CA -0.700 61.583 62.300 -0.028 0.000 0.989 172 V CB 1.382 33.192 31.823 -0.022 0.000 1.040 172 V HN 1.412 nan 8.190 nan 0.000 0.434 173 A N 2.993 125.795 122.820 -0.030 0.000 2.269 173 A HA 0.772 5.092 4.320 -0.001 0.000 0.302 173 A C -0.026 177.553 177.584 -0.008 0.000 1.266 173 A CA -0.120 51.904 52.037 -0.022 0.000 0.894 173 A CB -0.157 18.822 19.000 -0.035 0.000 1.147 173 A HN 1.788 nan 8.150 nan 0.000 0.537 174 I N -0.591 119.982 120.570 0.006 0.000 3.817 174 I HA 0.591 4.760 4.170 -0.001 0.000 0.322 174 I C 0.685 176.821 176.117 0.032 0.000 1.512 174 I CA 0.200 61.505 61.300 0.008 0.000 1.066 174 I CB 0.408 38.405 38.000 -0.005 0.000 1.336 174 I HN 0.996 nan 8.210 nan 0.000 0.539 175 G N 0.064 108.894 108.800 0.049 0.000 2.192 175 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.193 175 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.193 175 G C 0.309 175.298 174.900 0.149 0.000 0.999 175 G CA 0.007 45.168 45.100 0.102 0.000 0.659 175 G HN 0.730 nan 8.290 nan 0.000 0.503 176 T N -0.501 114.106 114.554 0.088 0.000 2.902 176 T HA 0.713 5.063 4.350 -0.001 0.000 0.280 176 T C 0.033 174.719 174.700 -0.022 0.000 0.992 176 T CA 0.792 62.938 62.100 0.076 0.000 1.015 176 T CB 1.692 70.613 68.868 0.088 0.000 1.044 176 T HN 1.474 nan 8.240 nan 0.000 0.520 177 S N 1.280 116.939 115.700 -0.068 0.000 2.537 177 S HA 0.378 4.848 4.470 -0.001 0.000 0.271 177 S C -1.061 173.516 174.600 -0.038 0.000 1.148 177 S CA -0.756 57.359 58.200 -0.141 0.000 0.868 177 S CB 0.676 63.769 63.200 -0.179 0.000 1.115 177 S HN 0.903 nan 8.310 nan 0.000 0.461 178 H N 1.328 120.390 119.070 -0.013 0.000 2.730 178 H HA 0.547 5.103 4.556 -0.001 0.000 0.376 178 H C 1.169 176.480 175.328 -0.027 0.000 1.299 178 H CA 0.424 56.473 56.048 0.002 0.000 1.447 178 H CB 0.417 30.186 29.762 0.011 0.000 1.493 178 H HN 1.251 nan 8.280 nan 0.000 0.619 179 G N -1.005 107.872 108.800 0.127 0.000 2.757 179 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.638 179 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.638 179 G C 0.192 175.060 174.900 -0.053 0.000 1.344 179 G CA -0.192 44.937 45.100 0.047 0.000 0.855 179 G HN 0.808 nan 8.290 nan 0.000 0.537 180 A N -0.867 121.854 122.820 -0.165 0.000 2.387 180 A HA 0.616 4.935 4.320 -0.001 0.000 0.234 180 A C 0.271 177.416 177.584 -0.732 0.000 1.253 180 A CA 0.648 52.433 52.037 -0.420 0.000 0.894 180 A CB 0.092 18.790 19.000 -0.503 0.000 0.963 180 A HN 1.052 nan 8.150 nan 0.000 0.508 181 Y N 0.070 120.343 120.300 -0.045 0.000 2.562 181 Y HA 0.297 4.847 4.550 -0.001 0.000 0.363 181 Y C 1.066 176.877 175.900 -0.150 0.000 0.991 181 Y CA -0.797 57.268 58.100 -0.060 0.000 1.121 181 Y CB 0.550 38.988 38.460 -0.037 0.000 1.159 181 Y HN 0.143 nan 8.280 nan 0.000 0.651 182 K N 0.271 120.538 120.400 -0.222 0.000 2.228 182 K HA 0.117 4.437 4.320 -0.001 0.000 0.202 182 K C -0.431 175.563 176.600 -1.010 0.000 1.051 182 K CA 1.051 56.945 56.287 -0.654 0.000 0.960 182 K CB 0.336 32.289 32.500 -0.913 0.000 0.743 182 K HN 0.220 nan 8.250 nan 0.000 0.458 190 R N 5.096 125.467 120.500 -0.215 0.000 2.712 190 R HA 0.858 5.198 4.340 -0.001 0.000 0.272 190 R C -2.082 174.175 176.300 -0.070 0.000 1.032 190 R CA -0.946 55.076 56.100 -0.129 0.000 0.874 190 R CB 1.037 31.300 30.300 -0.063 0.000 1.256 190 R HN 0.287 nan 8.270 nan 0.000 0.468 191 L N 0.758 121.960 121.223 -0.035 0.000 2.416 191 L HA 0.725 5.065 4.340 -0.001 0.000 0.262 191 L C 0.452 177.302 176.870 -0.033 0.000 1.093 191 L CA -1.186 53.650 54.840 -0.007 0.000 0.801 191 L CB 1.542 43.605 42.059 0.006 0.000 1.191 191 L HN 0.968 nan 8.230 nan 0.000 0.459 192 A N 1.622 124.426 122.820 -0.026 0.000 3.118 192 A HA 0.206 4.526 4.320 -0.001 0.000 0.256 192 A C 1.285 178.823 177.584 -0.076 0.000 1.667 192 A CA -0.345 51.668 52.037 -0.040 0.000 1.338 192 A CB -0.783 18.205 19.000 -0.020 0.000 1.127 192 A HN 0.613 nan 8.150 nan 0.000 0.634 193 I N 1.051 121.537 120.570 -0.140 0.000 2.423 193 I HA -0.235 3.935 4.170 -0.001 0.000 0.254 193 I C 2.168 178.188 176.117 -0.162 0.000 1.151 193 I CA 1.589 62.748 61.300 -0.235 0.000 1.421 193 I CB -1.073 36.576 38.000 -0.584 0.000 1.079 193 I HN 0.675 nan 8.210 nan 0.000 0.431 194 D N 1.196 121.534 120.400 -0.104 0.000 2.123 194 D HA -0.240 4.399 4.640 -0.001 0.000 0.196 194 D C 1.936 178.211 176.300 -0.041 0.000 0.992 194 D CA 1.034 55.001 54.000 -0.054 0.000 0.833 194 D CB -0.478 40.304 40.800 -0.029 0.000 0.954 194 D HN 0.293 nan 8.370 nan 0.000 0.455 195 R N 0.692 121.168 120.500 -0.040 0.000 2.092 195 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 195 R C 2.706 178.987 176.300 -0.032 0.000 1.119 195 R CA 0.304 56.388 56.100 -0.028 0.000 0.970 195 R CB -0.953 29.333 30.300 -0.023 0.000 0.864 195 R HN 0.212 nan 8.270 nan 0.000 0.440 196 V N 1.921 121.807 119.914 -0.048 0.000 2.287 196 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 196 V C 2.646 178.716 176.094 -0.039 0.000 1.053 196 V CA 2.079 64.350 62.300 -0.048 0.000 1.027 196 V CB -0.501 31.278 31.823 -0.073 0.000 0.646 196 V HN 0.352 nan 8.190 nan 0.000 0.447 197 K N 0.174 120.550 120.400 -0.040 0.000 2.026 197 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 197 K C 2.250 178.841 176.600 -0.016 0.000 1.048 197 K CA 2.150 58.423 56.287 -0.024 0.000 0.929 197 K CB -0.381 32.109 32.500 -0.016 0.000 0.713 197 K HN 0.658 nan 8.250 nan 0.000 0.439 198 T N -0.912 113.634 114.554 -0.013 0.000 2.951 198 T HA -0.024 4.325 4.350 -0.001 0.000 0.268 198 T C 1.990 176.688 174.700 -0.003 0.000 1.073 198 T CA 0.888 62.984 62.100 -0.007 0.000 1.134 198 T CB -0.278 68.587 68.868 -0.005 0.000 0.884 198 T HN 0.228 nan 8.240 nan 0.000 0.479 199 I N 1.470 122.037 120.570 -0.006 0.000 2.233 199 I HA -0.107 4.063 4.170 -0.001 0.000 0.243 199 I C 3.038 179.155 176.117 0.000 0.000 1.093 199 I CA 1.211 62.512 61.300 0.002 0.000 1.380 199 I CB -0.752 37.246 38.000 -0.002 0.000 1.067 199 I HN 0.357 nan 8.210 nan 0.000 0.413 200 S N 1.170 116.864 115.700 -0.011 0.000 2.359 200 S HA -0.259 4.210 4.470 -0.001 0.000 0.222 200 S C 1.747 176.339 174.600 -0.014 0.000 1.038 200 S CA 2.238 60.427 58.200 -0.017 0.000 1.051 200 S CB -0.385 62.799 63.200 -0.027 0.000 0.944 200 S HN 0.381 nan 8.310 nan 0.000 0.433 201 D N 1.272 121.665 120.400 -0.012 0.000 2.097 201 D HA -0.067 4.572 4.640 -0.001 0.000 0.195 201 D C 2.153 178.452 176.300 -0.002 0.000 0.989 201 D CA 1.107 55.101 54.000 -0.010 0.000 0.827 201 D CB -0.623 40.173 40.800 -0.008 0.000 0.966 201 D HN 0.383 nan 8.370 nan 0.000 0.456 202 L N 0.791 122.016 121.223 0.004 0.000 1.970 202 L HA -0.200 4.140 4.340 -0.001 0.000 0.212 202 L C 2.852 179.734 176.870 0.019 0.000 1.071 202 L CA 2.013 56.861 54.840 0.013 0.000 0.751 202 L CB -0.934 41.137 42.059 0.020 0.000 0.889 202 L HN 0.217 nan 8.230 nan 0.000 0.432 203 T N -3.388 111.181 114.554 0.024 0.000 2.904 203 T HA -0.005 4.345 4.350 -0.001 0.000 0.267 203 T C 1.585 176.294 174.700 0.015 0.000 1.059 203 T CA 0.959 63.078 62.100 0.032 0.000 1.137 203 T CB -0.092 68.801 68.868 0.042 0.000 0.879 203 T HN 0.562 nan 8.240 nan 0.000 0.467 204 G N 1.919 110.719 108.800 -0.000 0.000 2.189 204 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.267 204 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.267 204 G C 0.154 175.039 174.900 -0.026 0.000 0.975 204 G CA 0.533 45.624 45.100 -0.016 0.000 0.644 204 G HN 1.183 nan 8.290 nan 0.000 0.537 205 I N -2.498 118.063 120.570 -0.015 0.000 2.750 205 I HA 0.778 4.947 4.170 -0.001 0.000 0.308 205 I C -2.474 173.624 176.117 -0.032 0.000 1.016 205 I CA -3.339 57.948 61.300 -0.022 0.000 1.098 205 I CB 1.708 39.711 38.000 0.006 0.000 1.279 205 I HN -0.164 nan 8.210 nan 0.000 0.454 206 P HA 0.148 nan 4.420 nan 0.000 0.262 206 P C -0.853 176.420 177.300 -0.045 0.000 1.182 206 P CA 0.267 63.328 63.100 -0.066 0.000 0.761 206 P CB 0.390 32.039 31.700 -0.086 0.000 0.795 207 L N 3.001 124.192 121.223 -0.053 0.000 2.360 207 L HA 0.519 4.859 4.340 -0.001 0.000 0.271 207 L C -0.002 176.837 176.870 -0.052 0.000 1.057 207 L CA -1.009 53.809 54.840 -0.037 0.000 0.803 207 L CB 1.405 43.442 42.059 -0.036 0.000 1.207 207 L HN 0.076 nan 8.230 nan 0.000 0.445 208 V N 2.578 122.480 119.914 -0.021 0.000 2.604 208 V HA 0.393 4.512 4.120 -0.001 0.000 0.305 208 V C -0.235 175.869 176.094 0.017 0.000 1.043 208 V CA -0.428 61.854 62.300 -0.029 0.000 0.888 208 V CB 1.972 33.806 31.823 0.018 0.000 0.995 208 V HN 0.699 nan 8.190 nan 0.000 0.429 209 M N 4.969 124.538 119.600 -0.051 0.000 2.047 209 M HA 0.451 4.931 4.480 -0.001 0.000 0.342 209 M C -0.206 176.084 176.300 -0.017 0.000 1.058 209 M CA -0.288 55.009 55.300 -0.004 0.000 0.991 209 M CB 0.333 32.902 32.600 -0.052 0.000 1.474 209 M HN 0.730 nan 8.290 nan 0.000 0.419 210 H N 1.605 120.709 119.070 0.056 0.000 2.534 210 H HA 0.228 4.783 4.556 -0.001 0.000 0.364 210 H C 0.853 176.289 175.328 0.180 0.000 1.328 210 H CA 0.920 57.063 56.048 0.158 0.000 1.415 210 H CB 1.044 30.985 29.762 0.298 0.000 1.573 210 H HN 0.939 nan 8.280 nan 0.000 0.601 211 G N 0.813 109.860 108.800 0.412 0.000 2.390 211 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.299 211 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.299 211 G C 0.454 175.445 174.900 0.152 0.000 1.002 211 G CA 0.910 46.189 45.100 0.298 0.000 0.979 211 G HN 0.479 nan 8.290 nan 0.000 0.513 212 S N -0.393 115.379 115.700 0.120 0.000 2.614 212 S HA 0.362 4.832 4.470 -0.001 0.000 0.230 212 S C 1.225 175.913 174.600 0.146 0.000 0.952 212 S CA 0.145 58.413 58.200 0.114 0.000 0.949 212 S CB 0.521 63.757 63.200 0.060 0.000 0.786 212 S HN 0.552 nan 8.310 nan 0.000 0.478 213 S N 1.452 117.226 115.700 0.123 0.000 2.572 213 S HA 0.186 4.655 4.470 -0.001 0.000 0.279 213 S C 1.110 175.779 174.600 0.115 0.000 1.341 213 S CA -0.329 57.941 58.200 0.117 0.000 1.043 213 S CB 0.985 64.227 63.200 0.069 0.000 0.887 213 S HN 0.357 nan 8.310 nan 0.000 0.516 214 S N 0.936 116.700 115.700 0.107 0.000 2.511 214 S HA 0.105 4.575 4.470 -0.001 0.000 0.214 214 S C 0.194 174.833 174.600 0.066 0.000 0.997 214 S CA -0.166 58.095 58.200 0.101 0.000 0.908 214 S CB 0.136 63.392 63.200 0.094 0.000 0.803 214 S HN 0.645 nan 8.310 nan 0.000 0.504 215 V N 2.309 122.244 119.914 0.035 0.000 6.029 215 V HA -0.139 3.981 4.120 -0.001 0.000 0.242 215 V C -2.659 173.442 176.094 0.012 0.000 0.637 215 V CA -0.286 62.016 62.300 0.003 0.000 0.603 215 V CB -1.992 29.818 31.823 -0.022 0.000 0.423 215 V HN 0.272 nan 8.190 nan 0.000 0.520 216 P HA 0.058 nan 4.420 nan 0.000 0.265 216 P C 0.984 178.287 177.300 0.005 0.000 1.187 216 P CA 0.129 63.233 63.100 0.008 0.000 0.766 216 P CB 0.623 32.322 31.700 -0.002 0.000 0.820 217 K N 2.314 122.718 120.400 0.007 0.000 2.074 217 K HA -0.284 4.036 4.320 -0.001 0.000 0.209 217 K C 1.515 178.117 176.600 0.003 0.000 1.048 217 K CA 2.088 58.378 56.287 0.006 0.000 0.926 217 K CB -0.376 32.127 32.500 0.006 0.000 0.713 217 K HN 0.455 nan 8.250 nan 0.000 0.444 218 D N -0.075 120.326 120.400 0.002 0.000 2.087 218 D HA -0.168 4.471 4.640 -0.001 0.000 0.192 218 D C 1.791 178.096 176.300 0.009 0.000 0.993 218 D CA 1.759 55.762 54.000 0.004 0.000 0.828 218 D CB -0.124 40.675 40.800 -0.002 0.000 0.968 218 D HN 0.062 nan 8.370 nan 0.000 0.448 219 V N -0.048 119.868 119.914 0.002 0.000 2.358 219 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 219 V C 2.452 178.550 176.094 0.007 0.000 1.047 219 V CA 2.051 64.353 62.300 0.003 0.000 1.035 219 V CB -0.637 31.182 31.823 -0.008 0.000 0.658 219 V HN 0.259 nan 8.190 nan 0.000 0.452 220 K N 0.354 120.755 120.400 0.001 0.000 2.097 220 K HA -0.179 4.140 4.320 -0.001 0.000 0.205 220 K C 1.677 178.281 176.600 0.006 0.000 1.050 220 K CA 1.839 58.126 56.287 -0.001 0.000 0.938 220 K CB -0.354 32.142 32.500 -0.007 0.000 0.718 220 K HN 0.420 nan 8.250 nan 0.000 0.442 221 D N 0.395 120.798 120.400 0.004 0.000 2.097 221 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 221 D C 1.852 178.147 176.300 -0.009 0.000 0.984 221 D CA 1.359 55.354 54.000 -0.008 0.000 0.826 221 D CB -0.184 40.608 40.800 -0.014 0.000 0.973 221 D HN 0.300 nan 8.370 nan 0.000 0.460 222 M N 0.557 120.177 119.600 0.032 0.000 2.088 222 M HA -0.230 4.249 4.480 -0.001 0.000 0.256 222 M C 2.143 178.526 176.300 0.139 0.000 1.071 222 M CA 1.583 56.952 55.300 0.114 0.000 1.097 222 M CB -0.113 32.574 32.600 0.146 0.000 1.315 222 M HN -0.039 nan 8.290 nan 0.000 0.406 223 I N 0.317 120.938 120.570 0.086 0.000 2.091 223 I HA -0.383 3.786 4.170 -0.001 0.000 0.239 223 I C 1.922 178.073 176.117 0.057 0.000 1.061 223 I CA 1.635 62.981 61.300 0.077 0.000 1.317 223 I CB -0.925 37.099 38.000 0.040 0.000 1.031 223 I HN 0.452 nan 8.210 nan 0.000 0.401 224 N N 0.807 119.518 118.700 0.019 0.000 2.381 224 N HA -0.185 4.554 4.740 -0.001 0.000 0.182 224 N C 1.753 177.232 175.510 -0.052 0.000 1.025 224 N CA 0.889 53.938 53.050 -0.001 0.000 0.888 224 N CB -0.136 38.350 38.487 -0.001 0.000 0.965 224 N HN 0.452 nan 8.380 nan 0.000 0.438 225 K N 0.213 120.537 120.400 -0.127 0.000 2.228 225 K HA -0.055 4.264 4.320 -0.001 0.000 0.202 225 K C 0.026 176.398 176.600 -0.380 0.000 1.051 225 K CA 0.781 56.881 56.287 -0.312 0.000 0.960 225 K CB 0.160 32.346 32.500 -0.524 0.000 0.743 225 K HN 0.061 nan 8.250 nan 0.000 0.458 226 Y N -0.090 120.220 120.300 0.016 0.000 2.764 226 Y HA 0.309 4.858 4.550 -0.001 0.000 0.350 226 Y C 0.788 176.707 175.900 0.031 0.000 0.982 226 Y CA -0.180 57.934 58.100 0.024 0.000 1.431 226 Y CB 1.001 39.473 38.460 0.021 0.000 1.326 226 Y HN 0.285 nan 8.280 nan 0.000 0.550 227 G N -0.886 107.992 108.800 0.131 0.000 2.194 227 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.236 227 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.236 227 G C 0.717 175.663 174.900 0.076 0.000 0.987 227 G CA -0.231 44.930 45.100 0.101 0.000 0.635 227 G HN 0.836 nan 8.290 nan 0.000 0.520 228 G N -0.412 108.433 108.800 0.074 0.000 2.537 228 G HA2 0.534 4.493 3.960 -0.001 0.000 0.273 228 G HA3 0.534 4.493 3.960 -0.001 0.000 0.273 228 G C -0.036 174.894 174.900 0.050 0.000 1.189 228 G CA 0.238 45.373 45.100 0.059 0.000 0.881 228 G HN 0.598 nan 8.290 nan 0.000 0.535 229 K N 0.537 120.971 120.400 0.055 0.000 2.827 229 K HA 0.335 4.655 4.320 -0.001 0.000 0.186 229 K C -0.028 176.626 176.600 0.091 0.000 1.093 229 K CA -0.312 56.010 56.287 0.059 0.000 0.993 229 K CB 0.186 32.713 32.500 0.046 0.000 1.199 229 K HN 0.420 nan 8.250 nan 0.000 0.598 230 M N 2.484 122.145 119.600 0.101 0.000 3.101 230 M HA 0.220 4.699 4.480 -0.001 0.000 0.307 230 M C -2.365 174.026 176.300 0.152 0.000 1.315 230 M CA -1.793 53.609 55.300 0.170 0.000 0.734 230 M CB 0.693 33.359 32.600 0.110 0.000 1.392 230 M HN 0.035 nan 8.290 nan 0.000 0.496 231 P HA -0.199 nan 4.420 nan 0.000 0.210 231 P C -0.302 177.068 177.300 0.117 0.000 1.151 231 P CA 1.643 64.800 63.100 0.096 0.000 0.949 231 P CB -0.004 31.740 31.700 0.074 0.000 0.786 232 D N 0.004 120.507 120.400 0.171 0.000 2.313 232 D HA 0.450 5.090 4.640 -0.001 0.000 0.239 232 D C -0.153 176.322 176.300 0.291 0.000 1.142 232 D CA 0.064 54.176 54.000 0.188 0.000 0.847 232 D CB 0.920 41.821 40.800 0.169 0.000 1.082 232 D HN 0.112 nan 8.370 nan 0.000 0.480 233 A N 1.910 124.808 122.820 0.130 0.000 2.534 233 A HA 0.475 4.795 4.320 -0.001 0.000 0.300 233 A C -1.286 176.281 177.584 -0.028 0.000 1.054 233 A CA -0.702 51.295 52.037 -0.066 0.000 0.858 233 A CB 0.890 19.766 19.000 -0.206 0.000 1.333 233 A HN 0.277 nan 8.150 nan 0.000 0.391 234 V N 1.348 121.251 119.914 -0.019 0.000 2.925 234 V HA 0.927 5.046 4.120 -0.001 0.000 0.311 234 V C 0.752 176.892 176.094 0.077 0.000 1.104 234 V CA 0.082 62.431 62.300 0.082 0.000 0.954 234 V CB 2.133 34.087 31.823 0.219 0.000 1.022 234 V HN 1.502 nan 8.190 nan 0.000 0.427 235 G N 1.013 109.902 108.800 0.149 0.000 3.175 235 G HA2 0.659 4.619 3.960 -0.001 0.000 0.255 235 G HA3 0.659 4.619 3.960 -0.001 0.000 0.255 235 G C -1.045 174.068 174.900 0.354 0.000 1.352 235 G CA -0.717 44.482 45.100 0.166 0.000 1.037 235 G HN 0.565 nan 8.290 nan 0.000 0.556 236 V N 1.881 121.969 119.914 0.291 0.000 2.465 236 V HA 0.303 4.422 4.120 -0.001 0.000 0.279 236 V C -1.973 174.225 176.094 0.173 0.000 1.045 236 V CA -1.122 61.358 62.300 0.300 0.000 0.938 236 V CB 1.472 33.440 31.823 0.243 0.000 0.986 236 V HN 0.450 nan 8.190 nan 0.000 0.467 237 P HA 0.156 nan 4.420 nan 0.000 0.271 237 P C 0.759 178.121 177.300 0.103 0.000 1.216 237 P CA -0.246 62.900 63.100 0.077 0.000 0.776 237 P CB 0.669 32.387 31.700 0.030 0.000 0.881 238 I N 3.067 123.697 120.570 0.101 0.000 2.454 238 I HA -0.246 3.924 4.170 -0.001 0.000 0.254 238 I C 1.441 177.637 176.117 0.131 0.000 1.156 238 I CA 1.787 63.166 61.300 0.132 0.000 1.433 238 I CB -0.575 37.478 38.000 0.088 0.000 1.082 238 I HN 0.331 nan 8.210 nan 0.000 0.432 239 E N -0.332 119.924 120.200 0.093 0.000 2.150 239 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 239 E C 2.281 178.951 176.600 0.117 0.000 0.985 239 E CA 1.357 57.809 56.400 0.088 0.000 0.814 239 E CB -0.387 29.347 29.700 0.055 0.000 0.752 239 E HN 0.371 nan 8.360 nan 0.000 0.466 240 S N 0.354 116.119 115.700 0.109 0.000 2.383 240 S HA -0.062 4.408 4.470 -0.001 0.000 0.227 240 S C 1.933 176.605 174.600 0.120 0.000 1.026 240 S CA 0.758 59.027 58.200 0.114 0.000 0.981 240 S CB -0.180 63.063 63.200 0.071 0.000 0.818 240 S HN 0.209 nan 8.310 nan 0.000 0.472 241 I N 0.981 121.630 120.570 0.132 0.000 2.252 241 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 241 I C 2.112 178.304 176.117 0.125 0.000 1.102 241 I CA 0.773 62.145 61.300 0.120 0.000 1.385 241 I CB -0.505 37.613 38.000 0.197 0.000 1.064 241 I HN 0.136 nan 8.210 nan 0.000 0.414 242 V N 0.531 120.546 119.914 0.168 0.000 2.343 242 V HA -0.358 3.762 4.120 -0.001 0.000 0.247 242 V C 2.446 178.635 176.094 0.158 0.000 1.051 242 V CA 2.285 64.679 62.300 0.156 0.000 1.036 242 V CB -1.046 30.858 31.823 0.135 0.000 0.654 242 V HN 0.517 nan 8.190 nan 0.000 0.451 243 H N 0.104 119.199 119.070 0.042 0.000 2.290 243 H HA -0.196 4.360 4.556 -0.001 0.000 0.298 243 H C 2.288 177.624 175.328 0.013 0.000 1.087 243 H CA 1.462 57.525 56.048 0.024 0.000 1.291 243 H CB 0.051 29.824 29.762 0.019 0.000 1.369 243 H HN 0.422 nan 8.280 nan 0.000 0.492 244 A N 0.888 123.754 122.820 0.078 0.000 1.933 244 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 244 A C 2.480 180.059 177.584 -0.008 0.000 1.175 244 A CA 1.411 53.431 52.037 -0.029 0.000 0.628 244 A CB -0.663 18.312 19.000 -0.042 0.000 0.814 244 A HN 0.511 nan 8.150 nan 0.000 0.444 245 I N -0.436 120.142 120.570 0.013 0.000 2.226 245 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 245 I C 2.620 178.744 176.117 0.012 0.000 1.100 245 I CA 1.162 62.454 61.300 -0.013 0.000 1.374 245 I CB -0.558 37.445 38.000 0.006 0.000 1.057 245 I HN 0.419 nan 8.210 nan 0.000 0.413 246 G N 0.092 108.929 108.800 0.062 0.000 2.471 246 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.219 246 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.219 246 G C 1.246 176.174 174.900 0.046 0.000 1.125 246 G CA 0.389 45.528 45.100 0.065 0.000 0.775 246 G HN 0.312 nan 8.290 nan 0.000 0.548 247 E N 0.113 120.335 120.200 0.036 0.000 2.437 247 E HA 0.265 4.614 4.350 -0.001 0.000 0.195 247 E C 1.456 178.042 176.600 -0.023 0.000 1.029 247 E CA 0.408 56.812 56.400 0.008 0.000 0.948 247 E CB 0.300 29.995 29.700 -0.009 0.000 1.082 247 E HN 0.415 nan 8.360 nan 0.000 0.456 248 G N 0.268 109.046 108.800 -0.036 0.000 2.192 248 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.193 248 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.193 248 G C 0.314 175.172 174.900 -0.070 0.000 0.999 248 G CA -0.121 44.946 45.100 -0.055 0.000 0.659 248 G HN 0.161 nan 8.290 nan 0.000 0.503 249 V N 1.323 121.194 119.914 -0.073 0.000 2.455 249 V HA 0.311 4.431 4.120 -0.001 0.000 0.273 249 V C 1.386 177.403 176.094 -0.129 0.000 1.045 249 V CA 0.353 62.597 62.300 -0.093 0.000 0.976 249 V CB 1.118 32.884 31.823 -0.094 0.000 0.993 249 V HN 0.456 nan 8.190 nan 0.000 0.475 250 C N 3.742 122.956 119.300 -0.144 0.000 3.070 250 C HA 0.314 4.773 4.460 -0.001 0.000 0.280 250 C C 0.868 175.746 174.990 -0.187 0.000 1.264 250 C CA -0.459 58.456 59.018 -0.173 0.000 1.690 250 C CB -0.916 26.718 27.740 -0.176 0.000 2.049 250 C HN 0.838 nan 8.230 nan 0.000 0.636 251 K N 1.736 122.010 120.400 -0.209 0.000 2.507 251 K HA 0.541 4.860 4.320 -0.001 0.000 0.252 251 K C -1.453 174.961 176.600 -0.310 0.000 0.943 251 K CA -0.349 55.786 56.287 -0.253 0.000 0.808 251 K CB 0.692 33.059 32.500 -0.222 0.000 1.142 251 K HN -0.025 nan 8.250 nan 0.000 0.426 252 I N 3.695 124.013 120.570 -0.421 0.000 2.390 252 I HA 0.233 4.403 4.170 -0.001 0.000 0.283 252 I C -0.696 175.223 176.117 -0.331 0.000 1.016 252 I CA -0.978 60.060 61.300 -0.436 0.000 1.151 252 I CB 0.781 38.272 38.000 -0.848 0.000 1.293 252 I HN 0.558 nan 8.210 nan 0.000 0.458 253 N N 5.428 123.969 118.700 -0.264 0.000 2.442 253 N HA 0.335 5.075 4.740 -0.001 0.000 0.265 253 N C -0.462 175.002 175.510 -0.077 0.000 1.138 253 N CA -0.031 52.879 53.050 -0.234 0.000 0.956 253 N CB 1.600 39.890 38.487 -0.328 0.000 1.067 253 N HN 0.279 nan 8.380 nan 0.000 0.474 254 V N 2.047 121.950 119.914 -0.017 0.000 2.483 254 V HA 0.251 4.371 4.120 -0.001 0.000 0.297 254 V C 0.304 176.501 176.094 0.172 0.000 1.027 254 V CA -0.511 61.880 62.300 0.151 0.000 0.855 254 V CB 1.801 33.839 31.823 0.359 0.000 0.995 254 V HN 0.638 nan 8.190 nan 0.000 0.424 255 D N 1.948 122.411 120.400 0.106 0.000 2.760 255 D HA 0.008 4.648 4.640 -0.001 0.000 0.285 255 D C 1.864 178.194 176.300 0.050 0.000 1.178 255 D CA 1.032 55.078 54.000 0.078 0.000 1.031 255 D CB 0.795 41.614 40.800 0.031 0.000 1.544 255 D HN 0.366 nan 8.370 nan 0.000 0.468 256 S N 0.805 116.524 115.700 0.031 0.000 2.400 256 S HA -0.129 4.341 4.470 -0.001 0.000 0.232 256 S C 1.227 175.830 174.600 0.006 0.000 1.025 256 S CA 1.350 59.553 58.200 0.005 0.000 0.993 256 S CB -0.241 62.950 63.200 -0.014 0.000 0.808 256 S HN 0.298 nan 8.310 nan 0.000 0.478 257 D N 1.182 121.601 120.400 0.031 0.000 2.117 257 D HA -0.008 4.632 4.640 -0.001 0.000 0.197 257 D C 2.147 178.450 176.300 0.006 0.000 0.987 257 D CA 0.911 54.924 54.000 0.022 0.000 0.829 257 D CB -0.417 40.412 40.800 0.050 0.000 0.961 257 D HN 0.242 nan 8.370 nan 0.000 0.460 258 S N 0.149 115.860 115.700 0.018 0.000 2.383 258 S HA -0.089 4.381 4.470 -0.001 0.000 0.227 258 S C 1.892 176.481 174.600 -0.017 0.000 1.026 258 S CA 0.694 58.888 58.200 -0.010 0.000 0.981 258 S CB 0.080 63.282 63.200 0.003 0.000 0.818 258 S HN 0.252 nan 8.310 nan 0.000 0.472 259 R N 0.684 121.177 120.500 -0.011 0.000 2.073 259 R HA 0.026 4.366 4.340 -0.001 0.000 0.234 259 R C 2.420 178.705 176.300 -0.026 0.000 1.134 259 R CA 1.409 57.495 56.100 -0.023 0.000 0.952 259 R CB -0.339 29.948 30.300 -0.023 0.000 0.850 259 R HN 0.403 nan 8.270 nan 0.000 0.433 260 M N -0.047 119.539 119.600 -0.023 0.000 2.132 260 M HA -0.084 4.396 4.480 -0.001 0.000 0.263 260 M C 2.565 178.851 176.300 -0.024 0.000 1.065 260 M CA 1.553 56.838 55.300 -0.024 0.000 1.122 260 M CB -0.328 32.256 32.600 -0.028 0.000 1.365 260 M HN 0.245 nan 8.290 nan 0.000 0.411 261 A N 0.295 123.099 122.820 -0.026 0.000 1.908 261 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 261 A C 2.170 179.732 177.584 -0.036 0.000 1.181 261 A CA 2.010 54.029 52.037 -0.030 0.000 0.627 261 A CB -0.696 18.280 19.000 -0.040 0.000 0.818 261 A HN 0.576 nan 8.150 nan 0.000 0.445 262 M N -0.948 118.629 119.600 -0.038 0.000 2.156 262 M HA -0.094 4.386 4.480 -0.001 0.000 0.264 262 M C 1.972 178.235 176.300 -0.062 0.000 1.067 262 M CA 2.075 57.348 55.300 -0.044 0.000 1.131 262 M CB -0.205 32.375 32.600 -0.033 0.000 1.368 262 M HN 0.357 nan 8.290 nan 0.000 0.416 263 T N 0.219 114.739 114.554 -0.057 0.000 2.833 263 T HA -0.055 4.295 4.350 -0.001 0.000 0.269 263 T C 1.612 176.263 174.700 -0.082 0.000 1.054 263 T CA 1.381 63.435 62.100 -0.076 0.000 1.135 263 T CB -0.777 68.063 68.868 -0.047 0.000 0.869 263 T HN 0.689 nan 8.240 nan 0.000 0.466 264 G N 1.160 109.934 108.800 -0.042 0.000 2.414 264 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.215 264 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.215 264 G C 1.846 176.715 174.900 -0.051 0.000 1.188 264 G CA 0.804 45.900 45.100 -0.008 0.000 0.783 264 G HN 0.561 nan 8.290 nan 0.000 0.537 265 A N 0.598 123.375 122.820 -0.071 0.000 1.933 265 A HA 0.067 4.387 4.320 -0.001 0.000 0.218 265 A C 2.409 179.887 177.584 -0.176 0.000 1.175 265 A CA 1.241 53.218 52.037 -0.099 0.000 0.628 265 A CB -0.333 18.629 19.000 -0.064 0.000 0.814 265 A HN 0.390 nan 8.150 nan 0.000 0.444 266 I N -0.988 119.447 120.570 -0.226 0.000 2.142 266 I HA -0.268 3.902 4.170 -0.001 0.000 0.240 266 I C 2.736 178.455 176.117 -0.664 0.000 1.078 266 I CA 1.401 62.435 61.300 -0.443 0.000 1.343 266 I CB -0.399 37.302 38.000 -0.498 0.000 1.046 266 I HN 0.277 nan 8.210 nan 0.000 0.405 267 R N 0.683 120.914 120.500 -0.448 0.000 2.139 267 R HA -0.239 4.101 4.340 -0.001 0.000 0.243 267 R C 2.313 178.431 176.300 -0.304 0.000 1.145 267 R CA 1.516 57.450 56.100 -0.276 0.000 0.976 267 R CB -0.315 29.957 30.300 -0.046 0.000 0.866 267 R HN 0.373 nan 8.270 nan 0.000 0.449 268 K N 0.921 121.028 120.400 -0.488 0.000 2.031 268 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 268 K C 2.041 178.388 176.600 -0.422 0.000 1.049 268 K CA 1.538 57.262 56.287 -0.937 0.000 0.939 268 K CB 0.058 32.121 32.500 -0.728 0.000 0.717 268 K HN 0.137 nan 8.250 nan 0.000 0.438 269 V N -0.851 118.962 119.914 -0.169 0.000 2.490 269 V HA -0.175 3.945 4.120 -0.001 0.000 0.250 269 V C 2.143 178.383 176.094 0.242 0.000 1.061 269 V CA 1.200 63.541 62.300 0.069 0.000 1.064 269 V CB -0.967 30.917 31.823 0.102 0.000 0.670 269 V HN 0.090 nan 8.190 nan 0.000 0.461 270 F N 1.001 120.915 119.950 -0.060 0.000 2.095 270 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 270 F C 2.528 178.321 175.800 -0.011 0.000 1.104 270 F CA 1.258 59.233 58.000 -0.042 0.000 1.232 270 F CB -1.078 37.866 39.000 -0.093 0.000 0.987 270 F HN 0.047 nan 8.300 nan 0.000 0.475 271 V N -0.521 119.486 119.914 0.156 0.000 2.379 271 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 271 V C 1.999 178.136 176.094 0.072 0.000 1.044 271 V CA 1.637 64.007 62.300 0.116 0.000 1.036 271 V CB -0.473 31.464 31.823 0.191 0.000 0.664 271 V HN 0.248 nan 8.190 nan 0.000 0.453 272 E N -1.171 119.051 120.200 0.037 0.000 2.435 272 E HA -0.028 4.322 4.350 -0.001 0.000 0.195 272 E C -0.137 176.323 176.600 -0.234 0.000 1.029 272 E CA 0.386 56.762 56.400 -0.041 0.000 0.865 272 E CB 0.165 29.875 29.700 0.016 0.000 0.833 272 E HN 0.735 nan 8.360 nan 0.000 0.510 273 H N -1.813 117.288 119.070 0.051 0.000 2.803 273 H HA 0.118 4.673 4.556 -0.001 0.000 0.219 273 H C -2.288 173.081 175.328 0.067 0.000 1.379 273 H CA -1.183 54.899 56.048 0.057 0.000 1.415 273 H CB 0.582 30.379 29.762 0.058 0.000 1.943 273 H HN 0.039 nan 8.280 nan 0.000 0.569 274 P HA -0.187 nan 4.420 nan 0.000 0.229 274 P C 1.326 178.662 177.300 0.060 0.000 1.150 274 P CA 1.052 64.184 63.100 0.054 0.000 0.765 274 P CB 0.458 32.171 31.700 0.022 0.000 0.783 275 E N -0.906 119.363 120.200 0.114 0.000 2.474 275 E HA 0.007 4.356 4.350 -0.001 0.000 0.195 275 E C 0.112 176.830 176.600 0.197 0.000 1.039 275 E CA 0.296 56.779 56.400 0.139 0.000 0.881 275 E CB -0.132 29.643 29.700 0.125 0.000 0.970 275 E HN 0.059 nan 8.360 nan 0.000 0.486 276 K N 1.269 121.775 120.400 0.177 0.000 2.312 276 K HA 0.144 4.464 4.320 -0.001 0.000 0.287 276 K C 0.307 177.044 176.600 0.228 0.000 1.062 276 K CA -0.292 56.081 56.287 0.142 0.000 0.934 276 K CB 0.379 32.970 32.500 0.152 0.000 1.027 276 K HN 0.200 nan 8.250 nan 0.000 0.478 277 F N -0.997 119.021 119.950 0.114 0.000 2.784 277 F HA 0.237 4.763 4.527 -0.001 0.000 0.323 277 F C 0.324 176.197 175.800 0.122 0.000 1.085 277 F CA -0.814 57.266 58.000 0.134 0.000 1.196 277 F CB 0.311 39.344 39.000 0.055 0.000 1.053 277 F HN 0.242 nan 8.300 nan 0.000 0.578 278 D N 3.647 123.764 120.400 -0.472 0.000 2.338 278 D HA 0.181 4.821 4.640 -0.001 0.000 0.255 278 D C -1.724 174.315 176.300 -0.435 0.000 1.237 278 D CA -2.292 51.483 54.000 -0.375 0.000 0.883 278 D CB 1.560 42.096 40.800 -0.439 0.000 1.087 278 D HN -0.054 nan 8.370 nan 0.000 0.485 279 P HA -0.183 nan 4.420 nan 0.000 0.219 279 P C 0.929 177.755 177.300 -0.791 0.000 1.151 279 P CA 1.303 63.937 63.100 -0.777 0.000 0.850 279 P CB 0.193 31.771 31.700 -0.203 0.000 0.784 280 R N -1.259 118.973 120.500 -0.447 0.000 2.280 280 R HA -0.060 4.279 4.340 -0.001 0.000 0.207 280 R C 1.194 177.306 176.300 -0.313 0.000 1.043 280 R CA 0.806 56.720 56.100 -0.310 0.000 1.006 280 R CB -0.384 29.794 30.300 -0.203 0.000 0.885 280 R HN 0.249 nan 8.270 nan 0.000 0.467 281 D N -0.715 119.438 120.400 -0.412 0.000 2.333 281 D HA -0.071 4.569 4.640 -0.001 0.000 0.208 281 D C 1.059 177.277 176.300 -0.137 0.000 0.984 281 D CA 0.952 54.803 54.000 -0.247 0.000 0.873 281 D CB 0.315 41.001 40.800 -0.190 0.000 0.935 281 D HN 0.426 nan 8.370 nan 0.000 0.521 282 Y N -2.098 118.174 120.300 -0.047 0.000 2.589 282 Y HA 0.264 4.813 4.550 -0.000 0.000 0.271 282 Y C 1.690 177.533 175.900 -0.095 0.000 1.107 282 Y CA -0.333 57.718 58.100 -0.083 0.000 1.273 282 Y CB -0.427 37.979 38.460 -0.090 0.000 1.266 282 Y HN -0.264 nan 8.280 nan 0.000 0.504 283 L N 1.727 122.938 121.223 -0.020 0.000 2.156 283 L HA 0.130 4.470 4.340 -0.001 0.000 0.208 283 L C 2.423 179.267 176.870 -0.043 0.000 1.095 283 L CA 1.662 56.507 54.840 0.008 0.000 0.770 283 L CB -1.397 40.639 42.059 -0.038 0.000 0.914 283 L HN 0.526 nan 8.230 nan 0.000 0.439 284 G N -0.014 108.733 108.800 -0.089 0.000 2.421 284 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.216 284 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.216 284 G C -0.662 174.205 174.900 -0.056 0.000 1.171 284 G CA 0.608 45.663 45.100 -0.075 0.000 0.775 284 G HN 0.324 nan 8.290 nan 0.000 0.543 285 P HA 0.035 nan 4.420 nan 0.000 0.217 285 P C 2.208 179.483 177.300 -0.041 0.000 1.154 285 P CA 1.543 64.615 63.100 -0.046 0.000 0.841 285 P CB -0.389 31.283 31.700 -0.047 0.000 0.788 286 G N 0.508 109.288 108.800 -0.033 0.000 2.476 286 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.218 286 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.218 286 G C 1.756 176.634 174.900 -0.036 0.000 1.164 286 G CA 0.918 45.998 45.100 -0.034 0.000 0.768 286 G HN 0.225 nan 8.290 nan 0.000 0.560 287 R N 0.250 120.731 120.500 -0.033 0.000 2.096 287 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 287 R C 1.898 178.168 176.300 -0.049 0.000 1.127 287 R CA 1.747 57.824 56.100 -0.038 0.000 0.968 287 R CB -0.245 30.036 30.300 -0.032 0.000 0.861 287 R HN 0.230 nan 8.270 nan 0.000 0.440 288 D N 0.332 120.704 120.400 -0.047 0.000 2.123 288 D HA -0.063 4.576 4.640 -0.001 0.000 0.200 288 D C 1.767 178.035 176.300 -0.053 0.000 0.976 288 D CA 1.432 55.402 54.000 -0.049 0.000 0.831 288 D CB -0.273 40.501 40.800 -0.044 0.000 0.974 288 D HN 0.363 nan 8.370 nan 0.000 0.469 289 A N 0.782 123.573 122.820 -0.048 0.000 1.978 289 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 289 A C 2.330 179.878 177.584 -0.060 0.000 1.170 289 A CA 0.878 52.888 52.037 -0.046 0.000 0.636 289 A CB -0.704 18.273 19.000 -0.039 0.000 0.810 289 A HN 0.205 nan 8.150 nan 0.000 0.448 290 I N -0.945 119.583 120.570 -0.069 0.000 2.252 290 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 290 I C 2.551 178.593 176.117 -0.126 0.000 1.102 290 I CA 1.614 62.858 61.300 -0.093 0.000 1.385 290 I CB -0.459 37.486 38.000 -0.092 0.000 1.064 290 I HN 0.230 nan 8.210 nan 0.000 0.414 291 T N 0.134 114.621 114.554 -0.111 0.000 2.746 291 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 291 T C 1.814 176.445 174.700 -0.115 0.000 1.039 291 T CA 1.172 63.198 62.100 -0.124 0.000 1.142 291 T CB -0.115 68.697 68.868 -0.093 0.000 0.866 291 T HN 0.250 nan 8.240 nan 0.000 0.444 292 E N 1.008 121.155 120.200 -0.087 0.000 2.072 292 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 292 E C 2.111 178.662 176.600 -0.081 0.000 0.985 292 E CA 0.617 56.973 56.400 -0.074 0.000 0.801 292 E CB -0.470 29.198 29.700 -0.053 0.000 0.750 292 E HN 0.375 nan 8.360 nan 0.000 0.452 293 M N 0.209 119.758 119.600 -0.085 0.000 2.229 293 M HA -0.111 4.368 4.480 -0.001 0.000 0.264 293 M C 1.530 177.757 176.300 -0.121 0.000 1.063 293 M CA 1.115 56.364 55.300 -0.085 0.000 1.114 293 M CB -0.161 32.396 32.600 -0.071 0.000 1.387 293 M HN 0.057 nan 8.290 nan 0.000 0.420 294 L N 0.398 121.518 121.223 -0.170 0.000 2.313 294 L HA 0.010 4.350 4.340 -0.001 0.000 0.214 294 L C 2.209 178.964 176.870 -0.192 0.000 1.119 294 L CA 1.024 55.725 54.840 -0.232 0.000 0.809 294 L CB -0.893 40.926 42.059 -0.401 0.000 0.933 294 L HN 0.265 nan 8.230 nan 0.000 0.449 295 I N 0.716 121.197 120.570 -0.149 0.000 2.142 295 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 295 I C -0.325 175.722 176.117 -0.116 0.000 1.078 295 I CA 1.459 62.689 61.300 -0.117 0.000 1.343 295 I CB -1.210 36.736 38.000 -0.090 0.000 1.046 295 I HN 0.221 nan 8.210 nan 0.000 0.405 296 P HA -0.191 nan 4.420 nan 0.000 0.221 296 P C 1.401 178.603 177.300 -0.164 0.000 1.150 296 P CA 1.522 64.559 63.100 -0.104 0.000 0.800 296 P CB -0.099 31.555 31.700 -0.077 0.000 0.787 297 K N 0.294 120.553 120.400 -0.235 0.000 2.025 297 K HA -0.064 4.255 4.320 -0.001 0.000 0.207 297 K C 2.236 178.430 176.600 -0.676 0.000 1.049 297 K CA 1.030 57.043 56.287 -0.457 0.000 0.933 297 K CB -0.513 31.743 32.500 -0.407 0.000 0.714 297 K HN -0.005 nan 8.250 nan 0.000 0.438 298 I N 2.213 122.555 120.570 -0.379 0.000 2.226 298 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 298 I C 2.327 178.402 176.117 -0.070 0.000 1.100 298 I CA 1.632 62.821 61.300 -0.185 0.000 1.374 298 I CB -0.276 37.716 38.000 -0.014 0.000 1.057 298 I HN 0.290 nan 8.210 nan 0.000 0.413 299 K N 1.509 121.865 120.400 -0.073 0.000 2.148 299 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 299 K C 2.056 178.667 176.600 0.017 0.000 1.050 299 K CA 1.403 57.682 56.287 -0.014 0.000 0.942 299 K CB -0.415 32.072 32.500 -0.022 0.000 0.724 299 K HN 0.231 nan 8.250 nan 0.000 0.446 300 A N 0.959 123.764 122.820 -0.024 0.000 2.067 300 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 300 A C 1.571 179.276 177.584 0.201 0.000 1.158 300 A CA 0.595 52.661 52.037 0.048 0.000 0.661 300 A CB -0.556 18.448 19.000 0.007 0.000 0.801 300 A HN 0.292 nan 8.150 nan 0.000 0.452 301 F N -0.464 119.525 119.950 0.065 0.000 2.502 301 F HA 0.210 4.737 4.527 -0.001 0.000 0.298 301 F C 2.067 177.919 175.800 0.087 0.000 1.111 301 F CA 0.324 58.369 58.000 0.076 0.000 1.445 301 F CB -0.855 38.194 39.000 0.082 0.000 1.081 301 F HN 0.401 nan 8.300 nan 0.000 0.558 302 G N -0.629 108.313 108.800 0.237 0.000 2.136 302 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.242 302 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.242 302 G C 1.393 176.277 174.900 -0.026 0.000 0.989 302 G CA 0.651 45.839 45.100 0.147 0.000 0.682 302 G HN 0.337 nan 8.290 nan 0.000 0.522 303 S N -0.565 115.126 115.700 -0.015 0.000 2.486 303 S HA 0.565 5.035 4.470 -0.001 0.000 0.220 303 S C 1.893 176.439 174.600 -0.090 0.000 1.011 303 S CA 1.394 59.456 58.200 -0.230 0.000 0.921 303 S CB -0.202 63.015 63.200 0.030 0.000 0.785 303 S HN 1.762 nan 8.310 nan 0.000 0.517 304 A N 0.284 123.108 122.820 0.007 0.000 2.555 304 A HA 0.427 4.747 4.320 -0.001 0.000 0.233 304 A C 1.611 179.186 177.584 -0.015 0.000 1.060 304 A CA 0.608 52.646 52.037 0.002 0.000 0.759 304 A CB -0.904 18.094 19.000 -0.003 0.000 0.995 304 A HN 1.253 nan 8.150 nan 0.000 0.506 305 G N 0.523 109.279 108.800 -0.072 0.000 2.228 305 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.270 305 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.270 305 G C 0.603 175.338 174.900 -0.274 0.000 0.976 305 G CA 1.550 46.556 45.100 -0.156 0.000 0.636 305 G HN 1.090 nan 8.290 nan 0.000 0.542 306 H N -0.019 118.932 119.070 -0.198 0.000 2.551 306 H HA 0.518 5.073 4.556 -0.001 0.000 0.266 306 H C 2.667 177.896 175.328 -0.165 0.000 0.964 306 H CA 1.406 57.328 56.048 -0.210 0.000 1.180 306 H CB 0.015 29.532 29.762 -0.409 0.000 1.408 306 H HN 0.541 nan 8.280 nan 0.000 0.563 307 A N 0.509 123.282 122.820 -0.078 0.000 1.958 307 A HA -0.207 4.112 4.320 -0.001 0.000 0.221 307 A C 2.515 179.962 177.584 -0.228 0.000 1.178 307 A CA 1.837 53.791 52.037 -0.137 0.000 0.642 307 A CB -1.133 17.811 19.000 -0.095 0.000 0.816 307 A HN 0.511 nan 8.150 nan 0.000 0.453 308 G N -1.240 107.456 108.800 -0.173 0.000 2.920 308 G HA2 0.153 4.113 3.960 -0.001 0.000 0.208 308 G HA3 0.153 4.113 3.960 -0.001 0.000 0.208 308 G C 0.496 175.305 174.900 -0.151 0.000 1.159 308 G CA 0.728 45.731 45.100 -0.162 0.000 0.784 308 G HN 0.458 nan 8.290 nan 0.000 0.535 309 D N 0.886 121.200 120.400 -0.144 0.000 1.711 309 D HA -0.022 4.617 4.640 -0.001 0.000 0.300 309 D C 1.322 177.631 176.300 0.016 0.000 1.097 309 D CA 0.351 54.347 54.000 -0.007 0.000 0.964 309 D CB -0.901 39.987 40.800 0.146 0.000 1.518 309 D HN 0.467 nan 8.370 nan 0.000 0.541 310 Y N 0.412 120.738 120.300 0.043 0.000 2.536 310 Y HA 0.075 4.624 4.550 -0.001 0.000 0.354 310 Y C 0.660 176.590 175.900 0.050 0.000 1.266 310 Y CA -0.715 57.416 58.100 0.053 0.000 1.494 310 Y CB -0.065 38.433 38.460 0.064 0.000 1.355 310 Y HN -0.040 nan 8.280 nan 0.000 0.683 311 K N 0.627 121.192 120.400 0.276 0.000 2.394 311 K HA 0.460 4.779 4.320 -0.001 0.000 0.260 311 K C -1.301 175.453 176.600 0.257 0.000 0.967 311 K CA -0.830 55.556 56.287 0.166 0.000 0.855 311 K CB 1.229 33.800 32.500 0.120 0.000 1.101 311 K HN 0.590 nan 8.250 nan 0.000 0.433 312 V N 3.120 123.169 119.914 0.225 0.000 2.485 312 V HA 0.014 4.134 4.120 -0.001 0.000 0.287 312 V C 0.351 176.548 176.094 0.171 0.000 1.022 312 V CA -0.635 61.815 62.300 0.250 0.000 1.067 312 V CB 0.837 32.775 31.823 0.192 0.000 0.967 312 V HN 0.477 nan 8.190 nan 0.000 0.479 313 V N 5.860 125.891 119.914 0.196 0.000 2.461 313 V HA 0.249 4.369 4.120 -0.001 0.000 0.275 313 V C 0.803 176.922 176.094 0.042 0.000 1.047 313 V CA -0.168 62.201 62.300 0.115 0.000 0.955 313 V CB 1.271 33.218 31.823 0.206 0.000 0.988 313 V HN 1.083 nan 8.190 nan 0.000 0.471 314 S N 5.361 121.048 115.700 -0.021 0.000 2.617 314 S HA 0.349 4.818 4.470 -0.001 0.000 0.259 314 S C 1.084 175.628 174.600 -0.094 0.000 1.301 314 S CA -0.495 57.688 58.200 -0.028 0.000 0.984 314 S CB 0.565 63.748 63.200 -0.028 0.000 0.954 314 S HN 0.479 nan 8.310 nan 0.000 0.572 315 L N 0.113 121.308 121.223 -0.046 0.000 1.976 315 L HA -0.079 4.261 4.340 -0.001 0.000 0.209 315 L C 2.987 179.781 176.870 -0.126 0.000 1.071 315 L CA 1.934 56.739 54.840 -0.058 0.000 0.746 315 L CB -0.965 41.104 42.059 0.017 0.000 0.890 315 L HN 0.826 nan 8.230 nan 0.000 0.432 316 E N 1.008 121.154 120.200 -0.090 0.000 2.108 316 E HA -0.294 4.056 4.350 -0.001 0.000 0.203 316 E C 1.923 178.420 176.600 -0.173 0.000 1.022 316 E CA 2.042 58.382 56.400 -0.100 0.000 0.823 316 E CB -0.108 29.551 29.700 -0.068 0.000 0.744 316 E HN 0.483 nan 8.360 nan 0.000 0.456 317 E N -0.858 119.210 120.200 -0.220 0.000 2.274 317 E HA -0.014 4.335 4.350 -0.001 0.000 0.194 317 E C 1.862 178.073 176.600 -0.649 0.000 0.996 317 E CA 0.612 56.823 56.400 -0.316 0.000 0.840 317 E CB -0.070 29.489 29.700 -0.235 0.000 0.772 317 E HN 0.389 nan 8.360 nan 0.000 0.491 318 A N 1.532 123.881 122.820 -0.785 0.000 2.066 318 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 318 A C 1.842 178.890 177.584 -0.893 0.000 1.157 318 A CA 0.767 51.894 52.037 -1.518 0.000 0.670 318 A CB -0.117 18.320 19.000 -0.938 0.000 0.804 318 A HN 0.016 nan 8.150 nan 0.000 0.453 319 K N -0.055 120.100 120.400 -0.408 0.000 2.103 319 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 319 K C 2.090 178.583 176.600 -0.179 0.000 1.048 319 K CA 1.139 57.343 56.287 -0.138 0.000 0.930 319 K CB -0.312 32.138 32.500 -0.083 0.000 0.716 319 K HN 0.456 nan 8.250 nan 0.000 0.444 320 A N 0.645 123.269 122.820 -0.326 0.000 2.125 320 A HA -0.142 4.178 4.320 -0.001 0.000 0.219 320 A C 1.386 178.866 177.584 -0.173 0.000 1.156 320 A CA 0.816 52.714 52.037 -0.232 0.000 0.671 320 A CB -0.577 18.287 19.000 -0.226 0.000 0.794 320 A HN 0.397 nan 8.150 nan 0.000 0.459 321 W N -1.451 119.602 121.300 -0.412 0.000 2.678 321 W HA 0.137 4.797 4.660 -0.000 0.000 0.256 321 W C 0.105 176.249 176.519 -0.625 0.000 1.280 321 W CA -0.109 56.883 57.345 -0.589 0.000 1.345 321 W CB -0.828 28.093 29.460 -0.899 0.000 1.118 321 W HN 0.318 nan 8.180 nan 0.000 0.629 322 Y N 0.000 120.361 120.300 0.102 0.000 2.660 322 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 322 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 322 Y CB 0.000 38.430 38.460 -0.050 0.000 1.050 322 Y HN 0.000 nan 8.280 nan 0.000 0.758