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 3mcm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVQYIIGIGT NSGFTIENIH LAITALESQQ NIRIIRKASL YSSKAXXXXX DATA SEQUENCE XXXXXXIRFL NTAVKISSSL KPDELLVLLK DIELKIXXXX XXXXXXXRVI DATA SEQUENCE DLDILAAEDL ILETDKLTIP HKELINRSFA LAPLLELSKG WHHPKYVEWD DATA SEQUENCE LNIRLKELGE IVKLKQTLAN TIRMGIVNLS NQSFSDGNFD DNQRKLNLDE DATA SEQUENCE LIQSGAEIID IGAESTKPXX XPISIEEEFN KLNEFLEYFK SQLANLIYKP DATA SEQUENCE LVSIDTRKLE VMQKILAKHH DIIWMINDVE CNNIEQKAQL IAKYNKKYVI DATA SEQUENCE IHNXXXXXXX XXXXXXXXID NVCDYIEQKK QILLKHGIAQ QNIYFDIGFG DATA SEQUENCE XXXXSDTARY LLENIIEIKR RLELKALVGH SRKPSVLGLX KDSNLATLDR DATA SEQUENCE ATRELSRKLE KLDIDIIRVH KI 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N 3.250 123.120 119.914 -0.074 0.000 2.769 2 V HA 0.679 4.800 4.120 0.002 0.000 0.312 2 V C -0.829 175.110 176.094 -0.258 0.000 1.061 2 V CA -0.325 61.850 62.300 -0.207 0.000 0.931 2 V CB 2.360 33.971 31.823 -0.354 0.000 1.010 2 V HN 0.966 nan 8.190 nan 0.000 0.433 3 Q N 3.798 123.442 119.800 -0.260 0.000 2.322 3 Q HA 0.435 4.776 4.340 0.002 0.000 0.256 3 Q C -1.890 173.946 176.000 -0.273 0.000 0.960 3 Q CA -0.367 55.331 55.803 -0.174 0.000 0.934 3 Q CB 0.930 29.611 28.738 -0.095 0.000 1.200 3 Q HN 0.805 nan 8.270 nan 0.000 0.435 4 Y N 2.820 123.093 120.300 -0.045 0.000 2.420 4 Y HA 0.418 4.968 4.550 0.001 0.000 0.334 4 Y C -0.069 175.772 175.900 -0.098 0.000 1.094 4 Y CA -1.076 56.983 58.100 -0.068 0.000 1.126 4 Y CB 1.279 39.710 38.460 -0.048 0.000 1.217 4 Y HN 0.474 nan 8.280 nan 0.000 0.462 5 I N 4.793 125.375 120.570 0.020 0.000 2.330 5 I HA 0.231 4.402 4.170 0.002 0.000 0.289 5 I C -0.737 175.346 176.117 -0.055 0.000 1.001 5 I CA -1.074 60.182 61.300 -0.074 0.000 1.193 5 I CB 0.743 38.610 38.000 -0.223 0.000 1.345 5 I HN 0.389 nan 8.210 nan 0.000 0.461 6 I N 5.292 125.837 120.570 -0.041 0.000 2.321 6 I HA 0.368 4.539 4.170 0.002 0.000 0.291 6 I C 0.977 177.060 176.117 -0.055 0.000 0.998 6 I CA -0.495 60.777 61.300 -0.047 0.000 1.227 6 I CB 1.068 39.047 38.000 -0.036 0.000 1.368 6 I HN 0.549 nan 8.210 nan 0.000 0.466 7 G N 7.247 116.006 108.800 -0.068 0.000 2.390 7 G HA2 0.604 4.565 3.960 0.002 0.000 0.270 7 G HA3 0.604 4.565 3.960 0.002 0.000 0.270 7 G C -0.368 174.520 174.900 -0.020 0.000 1.211 7 G CA -0.324 44.743 45.100 -0.055 0.000 0.842 7 G HN 0.535 nan 8.290 nan 0.000 0.519 8 I N 1.858 122.432 120.570 0.008 0.000 2.468 8 I HA 0.507 4.678 4.170 0.002 0.000 0.285 8 I C 0.384 176.534 176.117 0.056 0.000 1.039 8 I CA -0.685 60.630 61.300 0.025 0.000 1.074 8 I CB 2.273 40.284 38.000 0.018 0.000 1.228 8 I HN 0.610 nan 8.210 nan 0.000 0.436 9 G N 2.686 111.530 108.800 0.073 0.000 2.571 9 G HA2 0.704 4.665 3.960 0.002 0.000 0.304 9 G HA3 0.704 4.665 3.960 0.002 0.000 0.304 9 G C -1.311 173.693 174.900 0.173 0.000 1.314 9 G CA -0.504 44.674 45.100 0.130 0.000 0.975 9 G HN 0.445 nan 8.290 nan 0.000 0.485 10 T N -1.552 113.105 114.554 0.172 0.000 2.889 10 T HA 0.539 4.890 4.350 0.002 0.000 0.315 10 T C -0.500 174.014 174.700 -0.310 0.000 1.291 10 T CA -0.568 61.529 62.100 -0.004 0.000 1.028 10 T CB 1.252 70.115 68.868 -0.009 0.000 1.235 10 T HN 0.922 nan 8.240 nan 0.000 0.491 11 N N 1.093 119.437 118.700 -0.593 0.000 2.545 11 N HA 0.333 5.074 4.740 0.002 0.000 0.283 11 N C -0.802 174.458 175.510 -0.416 0.000 1.596 11 N CA -0.724 51.906 53.050 -0.699 0.000 0.862 11 N CB 0.778 38.408 38.487 -1.428 0.000 1.422 11 N HN 0.542 nan 8.380 nan 0.000 0.489 12 S N -1.398 114.145 115.700 -0.262 0.000 2.541 12 S HA 0.835 5.306 4.470 0.002 0.000 0.271 12 S C 0.671 175.170 174.600 -0.169 0.000 1.133 12 S CA -0.171 57.909 58.200 -0.201 0.000 0.876 12 S CB 1.644 64.742 63.200 -0.169 0.000 1.105 12 S HN 0.647 nan 8.310 nan 0.000 0.470 13 G N 1.682 110.355 108.800 -0.212 0.000 2.574 13 G HA2 -0.255 3.706 3.960 0.002 0.000 0.286 13 G HA3 -0.255 3.706 3.960 0.002 0.000 0.286 13 G C -0.359 174.399 174.900 -0.237 0.000 1.212 13 G CA 0.213 45.106 45.100 -0.345 0.000 0.979 13 G HN 1.126 nan 8.290 nan 0.000 0.557 14 F N 2.715 122.675 119.950 0.016 0.000 2.515 14 F HA 0.332 4.860 4.527 0.002 0.000 0.353 14 F C 2.255 178.045 175.800 -0.016 0.000 1.213 14 F CA 0.037 58.032 58.000 -0.007 0.000 1.194 14 F CB 0.681 39.706 39.000 0.041 0.000 1.488 14 F HN 0.687 nan 8.300 nan 0.000 0.619 15 T N -0.640 113.982 114.554 0.114 0.000 2.665 15 T HA -0.292 4.059 4.350 0.002 0.000 0.268 15 T C 1.898 176.674 174.700 0.125 0.000 1.035 15 T CA 1.268 63.411 62.100 0.072 0.000 1.151 15 T CB -0.294 68.588 68.868 0.024 0.000 0.862 15 T HN 0.607 nan 8.240 nan 0.000 0.438 16 I N 1.271 121.944 120.570 0.171 0.000 2.394 16 I HA -0.105 4.066 4.170 0.002 0.000 0.251 16 I C 2.798 179.028 176.117 0.188 0.000 1.136 16 I CA 1.674 63.080 61.300 0.177 0.000 1.425 16 I CB -0.239 37.889 38.000 0.214 0.000 1.079 16 I HN 0.473 nan 8.210 nan 0.000 0.425 17 E N 0.750 121.040 120.200 0.149 0.000 2.047 17 E HA -0.246 4.104 4.350 0.002 0.000 0.191 17 E C 1.803 178.528 176.600 0.208 0.000 0.987 17 E CA 1.271 57.782 56.400 0.185 0.000 0.799 17 E CB -0.024 29.792 29.700 0.193 0.000 0.752 17 E HN 0.470 nan 8.360 nan 0.000 0.449 18 N N 1.123 119.929 118.700 0.176 0.000 2.061 18 N HA -0.208 4.533 4.740 0.002 0.000 0.193 18 N C 2.054 177.628 175.510 0.106 0.000 1.030 18 N CA 1.545 54.672 53.050 0.129 0.000 0.856 18 N CB -0.392 38.148 38.487 0.087 0.000 1.023 18 N HN 0.337 nan 8.380 nan 0.000 0.424 19 I N 0.654 121.276 120.570 0.087 0.000 2.142 19 I HA -0.269 3.901 4.170 0.002 0.000 0.240 19 I C 2.233 178.369 176.117 0.032 0.000 1.078 19 I CA 1.173 62.493 61.300 0.033 0.000 1.343 19 I CB -0.515 37.471 38.000 -0.023 0.000 1.046 19 I HN 0.246 nan 8.210 nan 0.000 0.405 20 H N 0.793 119.896 119.070 0.055 0.000 2.422 20 H HA -0.121 4.435 4.556 0.001 0.000 0.298 20 H C 2.367 177.732 175.328 0.062 0.000 1.098 20 H CA 1.460 57.540 56.048 0.054 0.000 1.315 20 H CB -0.064 29.732 29.762 0.056 0.000 1.382 20 H HN 0.351 nan 8.280 nan 0.000 0.523 21 L N -0.393 120.950 121.223 0.199 0.000 2.131 21 L HA -0.051 4.290 4.340 0.002 0.000 0.206 21 L C 2.860 179.789 176.870 0.099 0.000 1.087 21 L CA 0.705 55.631 54.840 0.143 0.000 0.767 21 L CB -0.346 41.796 42.059 0.138 0.000 0.917 21 L HN 0.172 nan 8.230 nan 0.000 0.441 22 A N 0.416 123.285 122.820 0.082 0.000 1.930 22 A HA -0.147 4.174 4.320 0.002 0.000 0.217 22 A C 2.193 179.803 177.584 0.044 0.000 1.175 22 A CA 1.273 53.342 52.037 0.053 0.000 0.627 22 A CB -0.533 18.491 19.000 0.041 0.000 0.815 22 A HN 0.326 nan 8.150 nan 0.000 0.443 23 I N -0.619 119.980 120.570 0.047 0.000 2.226 23 I HA -0.214 3.957 4.170 0.002 0.000 0.245 23 I C 2.558 178.709 176.117 0.057 0.000 1.100 23 I CA 1.719 63.043 61.300 0.040 0.000 1.374 23 I CB -0.680 37.337 38.000 0.027 0.000 1.057 23 I HN 0.235 nan 8.210 nan 0.000 0.413 24 T N 0.832 115.435 114.554 0.081 0.000 2.746 24 T HA -0.160 4.191 4.350 0.002 0.000 0.267 24 T C 2.054 176.787 174.700 0.054 0.000 1.039 24 T CA 1.474 63.620 62.100 0.076 0.000 1.142 24 T CB -0.280 68.642 68.868 0.091 0.000 0.866 24 T HN 0.484 nan 8.240 nan 0.000 0.444 25 A N 0.901 123.752 122.820 0.051 0.000 1.940 25 A HA -0.003 4.318 4.320 0.002 0.000 0.219 25 A C 2.294 179.894 177.584 0.027 0.000 1.176 25 A CA 1.226 53.286 52.037 0.038 0.000 0.631 25 A CB -0.771 18.251 19.000 0.037 0.000 0.814 25 A HN 0.473 nan 8.150 nan 0.000 0.446 26 L N -1.247 119.991 121.223 0.025 0.000 2.044 26 L HA -0.137 4.204 4.340 0.002 0.000 0.205 26 L C 2.604 179.486 176.870 0.021 0.000 1.075 26 L CA 1.646 56.495 54.840 0.015 0.000 0.747 26 L CB -0.349 41.715 42.059 0.009 0.000 0.903 26 L HN 0.543 nan 8.230 nan 0.000 0.435 27 E N -0.300 119.917 120.200 0.029 0.000 2.333 27 E HA -0.207 4.144 4.350 0.002 0.000 0.198 27 E C 2.057 178.674 176.600 0.029 0.000 1.007 27 E CA 1.091 57.510 56.400 0.031 0.000 0.845 27 E CB 0.153 29.876 29.700 0.038 0.000 0.766 27 E HN 0.463 nan 8.360 nan 0.000 0.507 28 S N -0.193 115.524 115.700 0.028 0.000 2.496 28 S HA -0.008 4.463 4.470 0.002 0.000 0.224 28 S C 0.710 175.322 174.600 0.020 0.000 0.996 28 S CA -0.273 57.942 58.200 0.025 0.000 0.927 28 S CB 0.133 63.350 63.200 0.027 0.000 0.774 28 S HN 0.048 nan 8.310 nan 0.000 0.524 29 Q N 1.677 121.488 119.800 0.018 0.000 2.337 29 Q HA 0.247 4.588 4.340 0.002 0.000 0.270 29 Q C 0.737 176.748 176.000 0.018 0.000 1.002 29 Q CA 0.037 55.850 55.803 0.015 0.000 0.888 29 Q CB 0.496 29.240 28.738 0.011 0.000 1.222 29 Q HN 0.447 nan 8.270 nan 0.000 0.400 30 Q N 1.417 121.227 119.800 0.017 0.000 2.389 30 Q HA -0.056 4.285 4.340 0.002 0.000 0.204 30 Q C 0.289 176.301 176.000 0.021 0.000 0.944 30 Q CA 0.565 56.379 55.803 0.018 0.000 0.908 30 Q CB 0.297 29.045 28.738 0.016 0.000 1.002 30 Q HN 0.626 nan 8.270 nan 0.000 0.493 31 N N -0.075 118.639 118.700 0.022 0.000 2.321 31 N HA 0.165 4.906 4.740 0.002 0.000 0.242 31 N C -0.245 175.287 175.510 0.037 0.000 1.141 31 N CA 0.021 53.088 53.050 0.029 0.000 0.864 31 N CB 0.318 38.822 38.487 0.030 0.000 1.100 31 N HN 0.054 nan 8.380 nan 0.000 0.510 32 I N -0.049 120.540 120.570 0.033 0.000 2.533 32 I HA 0.362 4.533 4.170 0.002 0.000 0.290 32 I C -0.542 175.596 176.117 0.036 0.000 1.056 32 I CA -0.743 60.580 61.300 0.039 0.000 1.057 32 I CB 2.519 40.535 38.000 0.027 0.000 1.240 32 I HN -0.096 nan 8.210 nan 0.000 0.423 33 R N 5.882 126.407 120.500 0.041 0.000 2.513 33 R HA 0.527 4.868 4.340 0.002 0.000 0.301 33 R C -0.966 175.355 176.300 0.034 0.000 0.968 33 R CA -0.890 55.231 56.100 0.034 0.000 0.872 33 R CB 1.695 32.013 30.300 0.030 0.000 1.177 33 R HN 0.431 nan 8.270 nan 0.000 0.444 34 I N 6.417 127.004 120.570 0.030 0.000 2.505 34 I HA -0.000 4.171 4.170 0.002 0.000 0.287 34 I C 1.434 177.565 176.117 0.023 0.000 1.104 34 I CA 0.448 61.764 61.300 0.027 0.000 1.387 34 I CB 0.444 38.460 38.000 0.027 0.000 1.404 34 I HN 0.752 nan 8.210 nan 0.000 0.528 35 I N 5.303 125.885 120.570 0.020 0.000 2.429 35 I HA 0.070 4.241 4.170 0.002 0.000 0.247 35 I C 1.101 177.226 176.117 0.013 0.000 1.099 35 I CA 0.582 61.892 61.300 0.016 0.000 1.422 35 I CB 0.134 38.141 38.000 0.012 0.000 1.112 35 I HN 0.527 nan 8.210 nan 0.000 0.430 36 R N 0.845 121.351 120.500 0.010 0.000 2.634 36 R HA 0.375 4.716 4.340 0.002 0.000 0.263 36 R C -1.559 174.744 176.300 0.004 0.000 1.060 36 R CA -0.659 55.446 56.100 0.008 0.000 0.898 36 R CB 2.442 32.747 30.300 0.007 0.000 1.253 36 R HN -0.023 nan 8.270 nan 0.000 0.461 37 K N 1.294 121.697 120.400 0.004 0.000 2.182 37 K HA 0.578 4.899 4.320 0.002 0.000 0.262 37 K C -0.177 176.429 176.600 0.009 0.000 0.957 37 K CA -0.579 55.707 56.287 -0.001 0.000 0.842 37 K CB 2.110 34.602 32.500 -0.013 0.000 1.099 37 K HN 0.607 nan 8.250 nan 0.000 0.438 38 A N 1.926 124.761 122.820 0.025 0.000 2.249 38 A HA 0.358 4.679 4.320 0.002 0.000 0.281 38 A C 0.213 177.837 177.584 0.065 0.000 1.127 38 A CA -0.330 51.749 52.037 0.071 0.000 0.833 38 A CB 0.351 19.422 19.000 0.119 0.000 1.140 38 A HN 0.688 nan 8.150 nan 0.000 0.502 39 S N -1.467 114.290 115.700 0.094 0.000 2.626 39 S HA 0.417 4.888 4.470 0.002 0.000 0.257 39 S C -0.021 174.535 174.600 -0.073 0.000 1.288 39 S CA -0.183 57.972 58.200 -0.076 0.000 0.980 39 S CB 0.049 63.079 63.200 -0.284 0.000 0.975 39 S HN 0.438 nan 8.310 nan 0.000 0.577 40 L N 1.197 122.272 121.223 -0.247 0.000 2.309 40 L HA 0.512 4.853 4.340 0.002 0.000 0.282 40 L C -1.344 175.331 176.870 -0.326 0.000 1.036 40 L CA -0.427 54.324 54.840 -0.150 0.000 0.806 40 L CB 0.652 42.620 42.059 -0.152 0.000 1.220 40 L HN 0.609 nan 8.230 nan 0.000 0.429 41 Y N 0.623 120.932 120.300 0.015 0.000 2.462 41 Y HA 0.411 4.962 4.550 0.002 0.000 0.346 41 Y C 0.074 176.013 175.900 0.064 0.000 0.976 41 Y CA -0.660 57.465 58.100 0.041 0.000 1.044 41 Y CB 2.392 40.889 38.460 0.062 0.000 1.230 41 Y HN 0.429 nan 8.280 nan 0.000 0.455 42 S N 2.067 117.893 115.700 0.210 0.000 2.449 42 S HA 0.776 5.247 4.470 0.002 0.000 0.310 42 S C -0.827 173.868 174.600 0.159 0.000 1.096 42 S CA -0.437 57.860 58.200 0.161 0.000 1.095 42 S CB 0.345 63.617 63.200 0.120 0.000 1.007 42 S HN 0.715 nan 8.310 nan 0.000 0.474 43 S N 3.888 119.670 115.700 0.136 0.000 2.627 43 S HA 0.536 5.007 4.470 0.002 0.000 0.283 43 S C 0.436 175.097 174.600 0.102 0.000 1.127 43 S CA -0.901 57.366 58.200 0.111 0.000 0.863 43 S CB 1.737 64.991 63.200 0.091 0.000 1.121 43 S HN 0.682 nan 8.310 nan 0.000 0.479 44 K N 0.418 120.869 120.400 0.085 0.000 2.005 44 K HA 0.511 4.832 4.320 0.002 0.000 0.206 44 K C 0.589 177.260 176.600 0.118 0.000 1.044 44 K CA 1.255 57.592 56.287 0.083 0.000 0.942 44 K CB -0.125 32.411 32.500 0.061 0.000 0.727 44 K HN 0.950 nan 8.250 nan 0.000 0.439 58 R N 1.831 122.261 120.500 -0.116 0.000 2.643 58 R HA 0.405 4.745 4.340 0.002 0.000 0.270 58 R C -1.063 175.182 176.300 -0.091 0.000 1.061 58 R CA -0.315 55.760 56.100 -0.041 0.000 1.107 58 R CB 0.340 30.640 30.300 -0.001 0.000 0.999 58 R HN 0.406 nan 8.270 nan 0.000 0.460 59 F N 1.418 121.310 119.950 -0.097 0.000 2.459 59 F HA 0.100 4.628 4.527 0.001 0.000 0.346 59 F C 0.463 176.229 175.800 -0.057 0.000 1.128 59 F CA -0.035 57.891 58.000 -0.123 0.000 1.268 59 F CB 0.554 39.398 39.000 -0.260 0.000 1.161 59 F HN 0.226 nan 8.300 nan 0.000 0.583 60 L N 4.076 125.375 121.223 0.127 0.000 2.325 60 L HA 0.463 4.804 4.340 0.002 0.000 0.281 60 L C -1.275 175.685 176.870 0.151 0.000 1.004 60 L CA -0.359 54.565 54.840 0.140 0.000 0.823 60 L CB 1.049 43.184 42.059 0.127 0.000 1.236 60 L HN 0.580 nan 8.230 nan 0.000 0.415 61 N N 2.216 121.015 118.700 0.166 0.000 2.229 61 N HA 0.811 5.552 4.740 0.002 0.000 0.298 61 N C -1.056 174.574 175.510 0.201 0.000 1.114 61 N CA -0.570 52.577 53.050 0.160 0.000 0.776 61 N CB 2.280 40.864 38.487 0.162 0.000 1.501 61 N HN 0.629 nan 8.380 nan 0.000 0.474 62 T N -0.404 114.231 114.554 0.134 0.000 2.645 62 T HA 0.877 5.228 4.350 0.002 0.000 0.300 62 T C -1.862 172.867 174.700 0.048 0.000 1.210 62 T CA -0.459 61.719 62.100 0.130 0.000 1.034 62 T CB 1.059 69.974 68.868 0.079 0.000 1.537 62 T HN 0.531 nan 8.240 nan 0.000 0.492 63 A N 0.397 123.231 122.820 0.023 0.000 2.556 63 A HA 0.837 5.158 4.320 0.002 0.000 0.294 63 A C -1.336 176.237 177.584 -0.018 0.000 1.091 63 A CA -0.555 51.468 52.037 -0.023 0.000 0.704 63 A CB 1.743 20.701 19.000 -0.070 0.000 1.300 63 A HN 1.083 nan 8.150 nan 0.000 0.406 64 V N 1.121 121.019 119.914 -0.026 0.000 2.656 64 V HA 0.665 4.786 4.120 0.002 0.000 0.307 64 V C -0.491 175.592 176.094 -0.018 0.000 1.051 64 V CA -0.720 61.570 62.300 -0.016 0.000 0.893 64 V CB 1.696 33.515 31.823 -0.007 0.000 0.999 64 V HN 0.954 nan 8.190 nan 0.000 0.426 65 K N 7.085 127.477 120.400 -0.013 0.000 2.211 65 K HA 0.644 4.965 4.320 0.002 0.000 0.275 65 K C -0.656 175.954 176.600 0.016 0.000 1.024 65 K CA -0.582 55.699 56.287 -0.009 0.000 0.887 65 K CB 1.148 33.635 32.500 -0.021 0.000 1.084 65 K HN 0.815 nan 8.250 nan 0.000 0.463 66 I N -0.603 119.993 120.570 0.043 0.000 3.002 66 I HA 0.516 4.687 4.170 0.002 0.000 0.310 66 I C -0.914 175.250 176.117 0.079 0.000 1.087 66 I CA -0.813 60.525 61.300 0.063 0.000 1.017 66 I CB 2.249 40.296 38.000 0.079 0.000 1.226 66 I HN 0.461 nan 8.210 nan 0.000 0.443 67 S N 2.406 118.148 115.700 0.070 0.000 2.500 67 S HA 0.756 5.227 4.470 0.002 0.000 0.301 67 S C -0.849 173.808 174.600 0.096 0.000 1.092 67 S CA -0.272 57.965 58.200 0.063 0.000 1.030 67 S CB 1.318 64.535 63.200 0.028 0.000 1.031 67 S HN 0.924 nan 8.310 nan 0.000 0.483 68 S N 1.879 117.658 115.700 0.132 0.000 2.547 68 S HA 0.470 4.941 4.470 0.002 0.000 0.270 68 S C 0.437 175.122 174.600 0.141 0.000 1.150 68 S CA -0.013 58.277 58.200 0.149 0.000 0.850 68 S CB 1.295 64.619 63.200 0.207 0.000 1.118 68 S HN 1.044 nan 8.310 nan 0.000 0.461 69 S N 2.702 118.462 115.700 0.100 0.000 2.575 69 S HA 0.306 4.777 4.470 0.002 0.000 0.215 69 S C 0.557 175.218 174.600 0.102 0.000 0.966 69 S CA -0.239 58.011 58.200 0.082 0.000 0.911 69 S CB -0.668 62.562 63.200 0.050 0.000 0.780 69 S HN 0.616 nan 8.310 nan 0.000 0.514 70 L N 2.597 123.893 121.223 0.123 0.000 2.499 70 L HA 0.140 4.481 4.340 0.002 0.000 0.273 70 L C 0.586 177.550 176.870 0.157 0.000 1.195 70 L CA 0.029 54.925 54.840 0.093 0.000 0.882 70 L CB 0.289 42.357 42.059 0.015 0.000 1.133 70 L HN 0.160 nan 8.230 nan 0.000 0.483 71 K N 4.650 125.111 120.400 0.102 0.000 2.319 71 K HA 0.079 4.400 4.320 0.002 0.000 0.265 71 K C -1.494 175.168 176.600 0.103 0.000 1.000 71 K CA -1.366 54.994 56.287 0.122 0.000 0.943 71 K CB 0.437 32.978 32.500 0.069 0.000 0.950 71 K HN 0.280 nan 8.250 nan 0.000 0.485 72 P HA -0.263 nan 4.420 nan 0.000 0.216 72 P C 0.563 177.855 177.300 -0.012 0.000 1.157 72 P CA 1.815 64.964 63.100 0.081 0.000 0.880 72 P CB 0.038 31.823 31.700 0.141 0.000 0.791 73 D N -0.438 119.969 120.400 0.012 0.000 2.178 73 D HA -0.183 4.458 4.640 0.002 0.000 0.202 73 D C 1.584 177.874 176.300 -0.017 0.000 0.974 73 D CA 1.050 55.048 54.000 -0.003 0.000 0.841 73 D CB -0.844 39.961 40.800 0.008 0.000 0.953 73 D HN 0.223 nan 8.370 nan 0.000 0.478 74 E N -0.523 119.667 120.200 -0.016 0.000 2.152 74 E HA -0.077 4.274 4.350 0.002 0.000 0.192 74 E C 1.872 178.438 176.600 -0.056 0.000 0.983 74 E CA 0.400 56.786 56.400 -0.023 0.000 0.818 74 E CB -0.061 29.635 29.700 -0.007 0.000 0.758 74 E HN 0.273 nan 8.360 nan 0.000 0.467 75 L N 0.894 122.053 121.223 -0.106 0.000 2.072 75 L HA -0.090 4.251 4.340 0.002 0.000 0.205 75 L C 2.085 178.876 176.870 -0.132 0.000 1.079 75 L CA 1.204 55.933 54.840 -0.185 0.000 0.752 75 L CB -0.502 41.302 42.059 -0.426 0.000 0.906 75 L HN 0.117 nan 8.230 nan 0.000 0.436 76 L N -0.849 120.315 121.223 -0.098 0.000 1.990 76 L HA -0.207 4.133 4.340 0.002 0.000 0.213 76 L C 2.467 179.316 176.870 -0.036 0.000 1.072 76 L CA 2.066 56.873 54.840 -0.054 0.000 0.755 76 L CB -0.896 41.146 42.059 -0.028 0.000 0.889 76 L HN 0.145 nan 8.230 nan 0.000 0.432 77 V N -0.535 119.361 119.914 -0.030 0.000 2.282 77 V HA -0.321 3.800 4.120 0.002 0.000 0.249 77 V C 2.519 178.601 176.094 -0.019 0.000 1.057 77 V CA 1.906 64.195 62.300 -0.018 0.000 1.032 77 V CB -0.827 30.989 31.823 -0.013 0.000 0.645 77 V HN 0.556 nan 8.190 nan 0.000 0.447 78 L N -0.220 120.984 121.223 -0.031 0.000 1.989 78 L HA -0.188 4.153 4.340 0.002 0.000 0.211 78 L C 2.254 179.109 176.870 -0.025 0.000 1.071 78 L CA 1.964 56.787 54.840 -0.028 0.000 0.749 78 L CB -0.636 41.398 42.059 -0.042 0.000 0.890 78 L HN 0.224 nan 8.230 nan 0.000 0.431 79 L N -0.657 120.544 121.223 -0.036 0.000 2.043 79 L HA -0.276 4.065 4.340 0.002 0.000 0.212 79 L C 2.643 179.510 176.870 -0.006 0.000 1.075 79 L CA 1.735 56.561 54.840 -0.024 0.000 0.752 79 L CB -0.859 41.181 42.059 -0.032 0.000 0.891 79 L HN 0.313 nan 8.230 nan 0.000 0.432 80 K N -0.251 120.147 120.400 -0.004 0.000 2.147 80 K HA -0.167 4.154 4.320 0.002 0.000 0.205 80 K C 1.630 178.234 176.600 0.007 0.000 1.049 80 K CA 1.260 57.551 56.287 0.006 0.000 0.936 80 K CB -0.156 32.348 32.500 0.006 0.000 0.722 80 K HN 0.322 nan 8.250 nan 0.000 0.446 81 D N 0.843 121.246 120.400 0.003 0.000 2.149 81 D HA -0.043 4.598 4.640 0.002 0.000 0.201 81 D C 1.884 178.191 176.300 0.012 0.000 0.972 81 D CA 0.809 54.813 54.000 0.007 0.000 0.835 81 D CB -0.003 40.799 40.800 0.004 0.000 0.966 81 D HN 0.171 nan 8.370 nan 0.000 0.476 82 I N 0.989 121.565 120.570 0.010 0.000 2.286 82 I HA -0.175 3.996 4.170 0.002 0.000 0.245 82 I C 2.077 178.207 176.117 0.023 0.000 1.104 82 I CA 0.873 62.183 61.300 0.017 0.000 1.397 82 I CB -0.191 37.817 38.000 0.014 0.000 1.072 82 I HN -0.084 nan 8.210 nan 0.000 0.417 83 E N 0.906 121.118 120.200 0.020 0.000 2.209 83 E HA -0.230 4.121 4.350 0.002 0.000 0.196 83 E C 2.176 178.791 176.600 0.025 0.000 0.993 83 E CA 1.227 57.642 56.400 0.025 0.000 0.819 83 E CB -0.084 29.630 29.700 0.024 0.000 0.745 83 E HN 0.577 nan 8.360 nan 0.000 0.477 84 L N -0.852 120.384 121.223 0.022 0.000 2.513 84 L HA 0.120 4.461 4.340 0.002 0.000 0.222 84 L C 1.785 178.669 176.870 0.023 0.000 1.096 84 L CA 0.588 55.441 54.840 0.021 0.000 0.857 84 L CB 0.228 42.298 42.059 0.017 0.000 1.026 84 L HN -0.122 nan 8.230 nan 0.000 0.469 85 K N 0.333 120.749 120.400 0.026 0.000 2.067 85 K HA 0.101 4.422 4.320 0.002 0.000 0.203 85 K C 0.910 177.534 176.600 0.040 0.000 1.048 85 K CA 0.349 56.654 56.287 0.031 0.000 0.954 85 K CB 0.220 32.738 32.500 0.031 0.000 0.737 85 K HN 0.181 nan 8.250 nan 0.000 0.444 99 V N 2.333 122.250 119.914 0.004 0.000 3.085 99 V HA 0.401 4.521 4.120 0.002 0.000 0.245 99 V C 1.106 177.202 176.094 0.003 0.000 1.114 99 V CA 0.683 62.975 62.300 -0.013 0.000 1.108 99 V CB -0.080 31.732 31.823 -0.019 0.000 0.798 99 V HN 0.480 nan 8.190 nan 0.000 0.471 100 I N -0.649 119.938 120.570 0.028 0.000 2.525 100 I HA 0.655 4.826 4.170 0.002 0.000 0.301 100 I C -1.309 174.841 176.117 0.055 0.000 0.992 100 I CA -0.578 60.750 61.300 0.046 0.000 1.162 100 I CB 1.690 39.717 38.000 0.044 0.000 1.332 100 I HN -0.070 nan 8.210 nan 0.000 0.458 101 D N 7.131 127.574 120.400 0.072 0.000 2.349 101 D HA 0.496 5.137 4.640 0.002 0.000 0.232 101 D C -0.603 175.718 176.300 0.035 0.000 1.071 101 D CA -0.110 53.924 54.000 0.057 0.000 0.832 101 D CB 2.446 43.287 40.800 0.068 0.000 1.086 101 D HN 0.450 nan 8.370 nan 0.000 0.504 102 L N 2.148 123.384 121.223 0.021 0.000 2.307 102 L HA 0.461 4.802 4.340 0.002 0.000 0.284 102 L C -0.129 176.737 176.870 -0.006 0.000 1.023 102 L CA -0.760 54.082 54.840 0.003 0.000 0.810 102 L CB 1.433 43.491 42.059 -0.001 0.000 1.231 102 L HN 0.081 nan 8.230 nan 0.000 0.423 103 D N 3.046 123.428 120.400 -0.028 0.000 2.780 103 D HA 0.415 5.056 4.640 0.002 0.000 0.242 103 D C -0.266 176.020 176.300 -0.024 0.000 1.135 103 D CA -0.321 53.663 54.000 -0.027 0.000 0.859 103 D CB 2.886 43.595 40.800 -0.151 0.000 1.530 103 D HN 0.300 nan 8.370 nan 0.000 0.493 104 I N 3.031 123.614 120.570 0.021 0.000 2.471 104 I HA 0.017 4.188 4.170 0.002 0.000 0.294 104 I C 1.664 177.807 176.117 0.044 0.000 1.123 104 I CA -0.060 61.248 61.300 0.015 0.000 1.336 104 I CB 0.482 38.489 38.000 0.012 0.000 1.430 104 I HN 0.276 nan 8.210 nan 0.000 0.533 105 L N 5.905 127.105 121.223 -0.039 0.000 2.095 105 L HA 0.165 4.506 4.340 0.002 0.000 0.204 105 L C 1.079 177.866 176.870 -0.137 0.000 1.080 105 L CA 0.700 55.482 54.840 -0.096 0.000 0.759 105 L CB -0.174 41.763 42.059 -0.203 0.000 0.914 105 L HN 0.766 nan 8.230 nan 0.000 0.439 106 A N -1.127 121.593 122.820 -0.167 0.000 2.599 106 A HA 0.778 5.099 4.320 0.002 0.000 0.290 106 A C -1.542 176.003 177.584 -0.065 0.000 1.101 106 A CA 0.103 52.027 52.037 -0.189 0.000 0.674 106 A CB 1.254 19.900 19.000 -0.591 0.000 1.277 106 A HN -0.016 nan 8.150 nan 0.000 0.419 107 A N 1.048 123.843 122.820 -0.042 0.000 3.127 107 A HA 0.626 4.947 4.320 0.002 0.000 0.319 107 A C 0.155 177.701 177.584 -0.063 0.000 1.104 107 A CA 0.593 52.554 52.037 -0.126 0.000 0.802 107 A CB -0.716 18.154 19.000 -0.216 0.000 1.193 107 A HN 1.205 nan 8.150 nan 0.000 0.479 108 E N 0.436 120.643 120.200 0.012 0.000 3.304 108 E HA -0.316 4.035 4.350 0.002 0.000 0.365 108 E C -0.058 176.667 176.600 0.207 0.000 1.512 108 E CA 1.604 58.097 56.400 0.156 0.000 1.642 108 E CB -0.682 29.035 29.700 0.030 0.000 1.738 108 E HN 0.741 nan 8.360 nan 0.000 0.483 109 D N 1.159 121.584 120.400 0.041 0.000 2.325 109 D HA 0.139 4.780 4.640 0.002 0.000 0.225 109 D C 0.409 176.695 176.300 -0.024 0.000 1.096 109 D CA -0.226 53.744 54.000 -0.050 0.000 0.844 109 D CB -0.223 40.549 40.800 -0.047 0.000 0.925 109 D HN 0.172 nan 8.370 nan 0.000 0.513 110 L N 1.227 122.448 121.223 -0.002 0.000 2.499 110 L HA 0.202 4.543 4.340 0.002 0.000 0.273 110 L C -0.414 176.455 176.870 -0.002 0.000 1.195 110 L CA 0.072 54.908 54.840 -0.006 0.000 0.882 110 L CB 0.077 42.129 42.059 -0.012 0.000 1.133 110 L HN 0.036 nan 8.230 nan 0.000 0.483 111 I N 6.557 127.127 120.570 -0.001 0.000 2.389 111 I HA 0.358 4.529 4.170 0.002 0.000 0.288 111 I C -0.989 175.134 176.117 0.011 0.000 0.999 111 I CA -0.756 60.546 61.300 0.003 0.000 1.129 111 I CB 1.607 39.607 38.000 0.001 0.000 1.288 111 I HN 0.466 nan 8.210 nan 0.000 0.444 112 L N 7.023 128.255 121.223 0.015 0.000 2.482 112 L HA 0.476 4.817 4.340 0.002 0.000 0.269 112 L C -1.039 175.839 176.870 0.013 0.000 0.967 112 L CA -0.042 54.809 54.840 0.018 0.000 0.851 112 L CB 1.683 43.760 42.059 0.029 0.000 1.242 112 L HN 0.487 nan 8.230 nan 0.000 0.404 113 E N 3.912 124.118 120.200 0.010 0.000 2.185 113 E HA 0.602 4.953 4.350 0.002 0.000 0.261 113 E C -0.747 175.856 176.600 0.005 0.000 0.879 113 E CA -0.347 56.056 56.400 0.005 0.000 0.756 113 E CB 2.117 31.822 29.700 0.007 0.000 1.152 113 E HN 0.709 nan 8.360 nan 0.000 0.416 114 T N -1.469 113.086 114.554 0.002 0.000 2.669 114 T HA 0.185 4.536 4.350 0.002 0.000 0.283 114 T C 0.608 175.308 174.700 0.000 0.000 1.019 114 T CA -0.617 61.485 62.100 0.003 0.000 1.039 114 T CB 1.134 70.006 68.868 0.006 0.000 1.374 114 T HN 0.276 nan 8.240 nan 0.000 0.523 115 D N -0.230 120.171 120.400 0.002 0.000 2.277 115 D HA -0.000 4.641 4.640 0.002 0.000 0.208 115 D C 1.368 177.668 176.300 -0.000 0.000 0.962 115 D CA 0.784 54.785 54.000 0.001 0.000 0.865 115 D CB -0.024 40.778 40.800 0.003 0.000 0.939 115 D HN 0.597 nan 8.370 nan 0.000 0.510 116 K N -0.700 119.700 120.400 -0.000 0.000 2.334 116 K HA 0.230 4.551 4.320 0.002 0.000 0.195 116 K C 0.113 176.709 176.600 -0.006 0.000 1.045 116 K CA 0.154 56.441 56.287 -0.000 0.000 1.004 116 K CB 0.543 33.045 32.500 0.002 0.000 0.837 116 K HN 0.195 nan 8.250 nan 0.000 0.510 117 L N -3.094 118.123 121.223 -0.010 0.000 2.710 117 L HA 0.436 4.777 4.340 0.002 0.000 0.260 117 L C -0.925 175.928 176.870 -0.028 0.000 0.993 117 L CA -0.914 53.913 54.840 -0.022 0.000 0.877 117 L CB 1.607 43.662 42.059 -0.005 0.000 1.461 117 L HN -0.112 nan 8.230 nan 0.000 0.413 118 T N -0.451 114.068 114.554 -0.059 0.000 2.861 118 T HA 0.879 5.230 4.350 0.002 0.000 0.287 118 T C -0.768 173.912 174.700 -0.032 0.000 1.003 118 T CA -0.407 61.666 62.100 -0.044 0.000 0.977 118 T CB 1.107 69.943 68.868 -0.053 0.000 0.996 118 T HN 0.728 nan 8.240 nan 0.000 0.448 119 I N 4.000 124.573 120.570 0.004 0.000 2.533 119 I HA 0.409 4.580 4.170 0.002 0.000 0.290 119 I C -2.472 173.646 176.117 0.003 0.000 1.056 119 I CA -2.894 58.418 61.300 0.020 0.000 1.057 119 I CB 2.839 40.869 38.000 0.049 0.000 1.240 119 I HN 0.450 nan 8.210 nan 0.000 0.423 120 P HA -0.064 nan 4.420 nan 0.000 0.269 120 P C -0.409 176.921 177.300 0.051 0.000 1.217 120 P CA 0.029 63.109 63.100 -0.034 0.000 0.783 120 P CB 0.289 31.860 31.700 -0.215 0.000 0.898 121 H N 2.881 121.944 119.070 -0.012 0.000 3.125 121 H HA -0.073 4.484 4.556 0.002 0.000 0.310 121 H C 1.364 176.732 175.328 0.067 0.000 0.980 121 H CA 0.686 56.743 56.048 0.014 0.000 1.422 121 H CB 0.747 30.498 29.762 -0.018 0.000 1.432 121 H HN 0.435 nan 8.280 nan 0.000 0.577 122 K N 3.634 123.961 120.400 -0.122 0.000 2.286 122 K HA -0.136 4.185 4.320 0.002 0.000 0.203 122 K C 0.756 177.455 176.600 0.166 0.000 1.045 122 K CA 1.643 57.956 56.287 0.043 0.000 0.935 122 K CB 0.284 32.760 32.500 -0.040 0.000 0.737 122 K HN 0.436 nan 8.250 nan 0.000 0.460 123 E N 0.644 121.038 120.200 0.324 0.000 2.472 123 E HA 0.002 4.353 4.350 0.002 0.000 0.196 123 E C 1.670 178.335 176.600 0.108 0.000 1.033 123 E CA 0.030 56.563 56.400 0.222 0.000 0.886 123 E CB -0.010 29.812 29.700 0.204 0.000 0.944 123 E HN 0.253 nan 8.360 nan 0.000 0.492 124 L N 2.021 123.338 121.223 0.155 0.000 2.010 124 L HA -0.238 4.103 4.340 0.002 0.000 0.219 124 L C 1.827 178.686 176.870 -0.019 0.000 1.077 124 L CA 1.851 56.699 54.840 0.013 0.000 0.773 124 L CB -0.601 41.497 42.059 0.065 0.000 0.892 124 L HN 0.158 nan 8.230 nan 0.000 0.436 125 I N -2.270 118.353 120.570 0.089 0.000 3.334 125 I HA 0.016 4.187 4.170 0.002 0.000 0.282 125 I C 1.185 177.283 176.117 -0.031 0.000 1.313 125 I CA 0.753 62.064 61.300 0.017 0.000 1.396 125 I CB -1.302 36.750 38.000 0.086 0.000 1.054 125 I HN 0.266 nan 8.210 nan 0.000 0.495 126 N N 1.524 120.198 118.700 -0.044 0.000 2.184 126 N HA 0.199 4.940 4.740 0.002 0.000 0.206 126 N C -0.157 175.250 175.510 -0.172 0.000 1.151 126 N CA 0.049 53.062 53.050 -0.061 0.000 0.878 126 N CB 0.565 39.049 38.487 -0.006 0.000 1.014 126 N HN 0.428 nan 8.380 nan 0.000 0.512 127 R N 0.452 120.760 120.500 -0.321 0.000 2.435 127 R HA 0.223 4.564 4.340 0.002 0.000 0.308 127 R C 0.961 176.869 176.300 -0.653 0.000 0.975 127 R CA -0.170 55.521 56.100 -0.682 0.000 0.867 127 R CB 1.227 30.835 30.300 -1.154 0.000 1.171 127 R HN 0.021 nan 8.270 nan 0.000 0.470 128 S N 2.324 117.753 115.700 -0.451 0.000 2.419 128 S HA -0.185 4.286 4.470 0.002 0.000 0.233 128 S C 1.543 175.964 174.600 -0.300 0.000 1.016 128 S CA 0.972 59.008 58.200 -0.273 0.000 0.974 128 S CB -0.363 62.774 63.200 -0.104 0.000 0.786 128 S HN 0.679 nan 8.310 nan 0.000 0.492 129 F N 1.115 120.962 119.950 -0.173 0.000 2.710 129 F HA 0.697 5.225 4.527 0.001 0.000 0.298 129 F C 2.003 177.659 175.800 -0.241 0.000 1.137 129 F CA -0.473 57.402 58.000 -0.208 0.000 1.444 129 F CB -0.665 38.256 39.000 -0.131 0.000 1.111 129 F HN 0.292 nan 8.300 nan 0.000 0.580 130 A N 0.737 123.272 122.820 -0.475 0.000 1.920 130 A HA 0.172 4.493 4.320 0.002 0.000 0.209 130 A C 1.945 179.346 177.584 -0.306 0.000 1.229 130 A CA 0.748 52.593 52.037 -0.319 0.000 0.671 130 A CB -0.970 17.785 19.000 -0.409 0.000 0.886 130 A HN 0.352 nan 8.150 nan 0.000 0.461 131 L N 0.076 121.103 121.223 -0.326 0.000 2.072 131 L HA 0.073 4.414 4.340 0.002 0.000 0.205 131 L C 2.580 179.304 176.870 -0.244 0.000 1.079 131 L CA 1.998 56.691 54.840 -0.244 0.000 0.752 131 L CB -0.774 41.163 42.059 -0.203 0.000 0.906 131 L HN 0.342 nan 8.230 nan 0.000 0.436 132 A N 0.779 123.407 122.820 -0.319 0.000 1.851 132 A HA -0.095 4.226 4.320 0.002 0.000 0.216 132 A C -0.024 177.316 177.584 -0.406 0.000 1.195 132 A CA 1.950 53.763 52.037 -0.373 0.000 0.622 132 A CB -2.202 16.477 19.000 -0.536 0.000 0.831 132 A HN 0.479 nan 8.150 nan 0.000 0.444 133 P HA -0.130 nan 4.420 nan 0.000 0.218 133 P C 1.760 178.975 177.300 -0.141 0.000 1.149 133 P CA 0.959 63.908 63.100 -0.253 0.000 0.817 133 P CB -0.173 31.422 31.700 -0.174 0.000 0.785 134 L N -0.685 120.420 121.223 -0.197 0.000 2.017 134 L HA -0.122 4.219 4.340 0.002 0.000 0.208 134 L C 2.524 179.309 176.870 -0.141 0.000 1.073 134 L CA 1.544 56.255 54.840 -0.215 0.000 0.745 134 L CB -0.743 41.118 42.059 -0.330 0.000 0.894 134 L HN -0.174 nan 8.230 nan 0.000 0.432 135 L N -0.507 120.662 121.223 -0.090 0.000 2.201 135 L HA -0.181 4.160 4.340 0.002 0.000 0.212 135 L C 2.510 179.385 176.870 0.009 0.000 1.105 135 L CA 1.154 55.990 54.840 -0.007 0.000 0.775 135 L CB -0.571 41.490 42.059 0.004 0.000 0.913 135 L HN 0.435 nan 8.230 nan 0.000 0.440 136 E N 0.837 121.039 120.200 0.004 0.000 2.077 136 E HA -0.225 4.126 4.350 0.002 0.000 0.193 136 E C 2.328 178.945 176.600 0.028 0.000 0.989 136 E CA 1.161 57.588 56.400 0.045 0.000 0.800 136 E CB 0.036 29.801 29.700 0.108 0.000 0.746 136 E HN 0.462 nan 8.360 nan 0.000 0.452 137 L N -0.305 120.918 121.223 0.000 0.000 2.109 137 L HA -0.020 4.321 4.340 0.002 0.000 0.207 137 L C 1.457 178.325 176.870 -0.003 0.000 1.086 137 L CA 0.622 55.456 54.840 -0.010 0.000 0.760 137 L CB 0.227 42.259 42.059 -0.043 0.000 0.910 137 L HN -0.043 nan 8.230 nan 0.000 0.437 138 S N -0.595 115.104 115.700 -0.002 0.000 2.158 138 S HA 0.218 4.689 4.470 0.002 0.000 0.160 138 S C 0.767 175.431 174.600 0.106 0.000 1.693 138 S CA -0.643 57.586 58.200 0.047 0.000 1.251 138 S CB 0.227 63.438 63.200 0.018 0.000 1.153 138 S HN 0.102 nan 8.310 nan 0.000 0.439 139 K N 1.479 121.929 120.400 0.083 0.000 2.442 139 K HA -0.007 4.314 4.320 0.002 0.000 0.198 139 K C 1.627 178.290 176.600 0.106 0.000 1.042 139 K CA 0.986 57.323 56.287 0.084 0.000 0.958 139 K CB 0.032 32.567 32.500 0.058 0.000 0.766 139 K HN 0.583 nan 8.250 nan 0.000 0.474 140 G N 0.136 109.014 108.800 0.130 0.000 3.126 140 G HA2 -0.080 3.881 3.960 0.002 0.000 0.224 140 G HA3 -0.080 3.881 3.960 0.002 0.000 0.224 140 G C -0.391 174.621 174.900 0.187 0.000 1.142 140 G CA -0.616 44.562 45.100 0.130 0.000 0.759 140 G HN 0.192 nan 8.290 nan 0.000 0.550 141 W N 3.948 125.265 121.300 0.028 0.000 2.210 141 W HA 0.381 5.041 4.660 0.001 0.000 0.330 141 W C 0.335 176.889 176.519 0.059 0.000 1.334 141 W CA -0.435 56.915 57.345 0.007 0.000 1.227 141 W CB 0.394 29.821 29.460 -0.054 0.000 1.178 141 W HN 0.276 nan 8.180 nan 0.000 0.560 142 H N 4.197 122.766 119.070 -0.834 0.000 2.572 142 H HA 0.212 4.769 4.556 0.001 0.000 0.359 142 H C -0.829 173.619 175.328 -1.467 0.000 1.134 142 H CA -0.927 54.646 56.048 -0.791 0.000 1.187 142 H CB 1.030 30.571 29.762 -0.369 0.000 1.597 142 H HN 0.493 nan 8.280 nan 0.000 0.524 143 H N 5.530 123.930 119.070 -1.118 0.000 2.955 143 H HA 0.063 4.620 4.556 0.002 0.000 0.290 143 H C -1.735 173.336 175.328 -0.429 0.000 1.047 143 H CA -2.086 53.447 56.048 -0.859 0.000 1.484 143 H CB 1.205 30.866 29.762 -0.170 0.000 1.501 143 H HN 0.512 nan 8.280 nan 0.000 0.521 144 P HA -0.137 nan 4.420 nan 0.000 0.219 144 P C 1.083 178.410 177.300 0.046 0.000 1.146 144 P CA 1.166 64.228 63.100 -0.064 0.000 0.808 144 P CB 0.466 32.089 31.700 -0.128 0.000 0.779 145 K N -1.114 119.321 120.400 0.059 0.000 2.211 145 K HA -0.074 4.247 4.320 0.002 0.000 0.203 145 K C 0.435 176.796 176.600 -0.399 0.000 1.050 145 K CA 1.036 57.109 56.287 -0.358 0.000 0.945 145 K CB -0.105 31.894 32.500 -0.835 0.000 0.732 145 K HN 0.347 nan 8.250 nan 0.000 0.451 146 Y N 0.064 120.407 120.300 0.072 0.000 2.470 146 Y HA 0.073 4.624 4.550 0.001 0.000 0.352 146 Y C 1.040 177.027 175.900 0.146 0.000 0.967 146 Y CA -0.907 57.234 58.100 0.069 0.000 1.121 146 Y CB 0.476 39.004 38.460 0.113 0.000 1.149 146 Y HN -0.211 nan 8.280 nan 0.000 0.641 147 V N -2.602 117.442 119.914 0.215 0.000 2.688 147 V HA -0.223 3.898 4.120 0.002 0.000 0.256 147 V C 1.146 177.266 176.094 0.043 0.000 1.084 147 V CA 1.911 64.291 62.300 0.134 0.000 1.103 147 V CB -0.058 31.751 31.823 -0.024 0.000 0.688 147 V HN 0.601 nan 8.190 nan 0.000 0.480 148 E N -1.623 118.636 120.200 0.098 0.000 2.474 148 E HA 0.031 4.382 4.350 0.002 0.000 0.195 148 E C 0.381 177.084 176.600 0.171 0.000 1.039 148 E CA -0.359 56.083 56.400 0.069 0.000 0.881 148 E CB 0.135 29.848 29.700 0.021 0.000 0.970 148 E HN 0.717 nan 8.360 nan 0.000 0.486 149 W N 3.142 124.454 121.300 0.021 0.000 2.345 149 W HA 0.089 4.750 4.660 0.002 0.000 0.308 149 W C -0.088 176.447 176.519 0.026 0.000 1.273 149 W CA -1.058 56.298 57.345 0.019 0.000 1.243 149 W CB 0.446 29.930 29.460 0.041 0.000 1.260 149 W HN -0.144 nan 8.180 nan 0.000 0.509 150 D N 5.209 125.793 120.400 0.307 0.000 2.352 150 D HA 0.043 4.684 4.640 0.002 0.000 0.245 150 D C 1.205 177.451 176.300 -0.091 0.000 1.224 150 D CA 0.178 54.233 54.000 0.092 0.000 0.879 150 D CB 0.675 41.533 40.800 0.097 0.000 1.057 150 D HN 0.450 nan 8.370 nan 0.000 0.491 151 L N 3.314 124.448 121.223 -0.148 0.000 2.201 151 L HA -0.127 4.214 4.340 0.002 0.000 0.212 151 L C 1.783 178.549 176.870 -0.174 0.000 1.105 151 L CA 0.619 55.295 54.840 -0.273 0.000 0.775 151 L CB -0.365 41.627 42.059 -0.113 0.000 0.913 151 L HN 0.417 nan 8.230 nan 0.000 0.440 152 N N 0.244 118.902 118.700 -0.071 0.000 2.132 152 N HA -0.243 4.498 4.740 0.002 0.000 0.191 152 N C 1.646 177.131 175.510 -0.042 0.000 1.015 152 N CA 1.344 54.370 53.050 -0.039 0.000 0.864 152 N CB -0.169 38.316 38.487 -0.002 0.000 1.006 152 N HN 0.165 nan 8.380 nan 0.000 0.430 153 I N 0.537 121.086 120.570 -0.035 0.000 2.163 153 I HA -0.178 3.993 4.170 0.002 0.000 0.240 153 I C 2.369 178.473 176.117 -0.023 0.000 1.081 153 I CA 0.991 62.295 61.300 0.007 0.000 1.353 153 I CB -0.494 37.557 38.000 0.085 0.000 1.054 153 I HN 0.011 nan 8.210 nan 0.000 0.407 154 R N 0.929 121.350 120.500 -0.132 0.000 2.133 154 R HA -0.203 4.138 4.340 0.002 0.000 0.247 154 R C 2.065 178.283 176.300 -0.136 0.000 1.151 154 R CA 1.654 57.635 56.100 -0.199 0.000 0.971 154 R CB -1.147 28.750 30.300 -0.673 0.000 0.866 154 R HN 0.349 nan 8.270 nan 0.000 0.447 155 L N 0.520 121.666 121.223 -0.129 0.000 2.156 155 L HA -0.023 4.318 4.340 0.002 0.000 0.208 155 L C 1.641 178.481 176.870 -0.049 0.000 1.095 155 L CA 1.808 56.591 54.840 -0.095 0.000 0.770 155 L CB -0.347 41.660 42.059 -0.085 0.000 0.914 155 L HN 0.121 nan 8.230 nan 0.000 0.439 156 K N -0.190 120.194 120.400 -0.027 0.000 2.057 156 K HA -0.157 4.163 4.320 0.002 0.000 0.207 156 K C 1.808 178.411 176.600 0.004 0.000 1.049 156 K CA 1.847 58.132 56.287 -0.002 0.000 0.931 156 K CB -0.229 32.277 32.500 0.009 0.000 0.714 156 K HN 0.457 nan 8.250 nan 0.000 0.440 157 E N 0.777 120.982 120.200 0.009 0.000 2.333 157 E HA -0.082 4.269 4.350 0.002 0.000 0.198 157 E C 0.472 177.078 176.600 0.010 0.000 1.007 157 E CA 0.286 56.699 56.400 0.022 0.000 0.845 157 E CB -0.069 29.660 29.700 0.049 0.000 0.766 157 E HN 0.230 nan 8.360 nan 0.000 0.507 158 L N 0.588 121.805 121.223 -0.011 0.000 2.468 158 L HA 0.217 4.558 4.340 0.002 0.000 0.254 158 L C 1.097 177.964 176.870 -0.005 0.000 1.171 158 L CA -0.663 54.164 54.840 -0.022 0.000 0.809 158 L CB 0.335 42.356 42.059 -0.064 0.000 1.155 158 L HN 0.062 nan 8.230 nan 0.000 0.473 159 G N 0.457 109.256 108.800 -0.001 0.000 2.368 159 G HA2 -0.059 3.902 3.960 0.002 0.000 0.233 159 G HA3 -0.059 3.902 3.960 0.002 0.000 0.233 159 G C -0.031 174.891 174.900 0.036 0.000 1.267 159 G CA -0.257 44.858 45.100 0.025 0.000 0.873 159 G HN 0.739 nan 8.290 nan 0.000 0.539 160 E N 0.147 120.374 120.200 0.045 0.000 2.534 160 E HA 0.122 4.473 4.350 0.002 0.000 0.264 160 E C -0.273 176.373 176.600 0.077 0.000 0.981 160 E CA 0.203 56.635 56.400 0.053 0.000 0.948 160 E CB 0.337 30.067 29.700 0.050 0.000 0.934 160 E HN 0.361 nan 8.360 nan 0.000 0.459 161 I N 4.317 124.939 120.570 0.087 0.000 2.607 161 I HA 0.211 4.382 4.170 0.002 0.000 0.290 161 I C -1.353 174.857 176.117 0.155 0.000 1.129 161 I CA -0.936 60.444 61.300 0.134 0.000 1.042 161 I CB 1.749 39.832 38.000 0.139 0.000 1.242 161 I HN 0.265 nan 8.210 nan 0.000 0.421 162 V N 7.318 127.327 119.914 0.158 0.000 2.407 162 V HA 0.316 4.437 4.120 0.002 0.000 0.278 162 V C 0.118 176.272 176.094 0.099 0.000 1.037 162 V CA -0.621 61.746 62.300 0.111 0.000 0.900 162 V CB 1.442 33.307 31.823 0.070 0.000 0.983 162 V HN 0.595 nan 8.190 nan 0.000 0.459 163 K N 5.383 125.781 120.400 -0.003 0.000 2.262 163 K HA 0.495 4.816 4.320 0.002 0.000 0.282 163 K C -0.548 175.920 176.600 -0.219 0.000 1.066 163 K CA -0.484 55.632 56.287 -0.286 0.000 0.901 163 K CB 0.549 32.885 32.500 -0.273 0.000 1.089 163 K HN 0.586 nan 8.250 nan 0.000 0.476 164 L N 3.901 124.968 121.223 -0.261 0.000 2.466 164 L HA 0.156 4.497 4.340 0.002 0.000 0.257 164 L C 1.393 178.145 176.870 -0.196 0.000 1.189 164 L CA -0.530 54.199 54.840 -0.185 0.000 0.813 164 L CB 0.522 42.461 42.059 -0.199 0.000 1.118 164 L HN 0.575 nan 8.230 nan 0.000 0.471 165 K N 0.191 120.498 120.400 -0.155 0.000 2.356 165 K HA 0.080 4.401 4.320 0.002 0.000 0.195 165 K C 0.269 176.767 176.600 -0.169 0.000 1.037 165 K CA 0.205 56.411 56.287 -0.135 0.000 1.014 165 K CB 0.057 32.505 32.500 -0.088 0.000 0.815 165 K HN 0.477 nan 8.250 nan 0.000 0.507 166 Q N 1.171 120.818 119.800 -0.255 0.000 2.395 166 Q HA 0.041 4.382 4.340 0.002 0.000 0.271 166 Q C 0.470 176.325 176.000 -0.241 0.000 1.026 166 Q CA 0.457 56.064 55.803 -0.327 0.000 0.900 166 Q CB 0.691 29.016 28.738 -0.688 0.000 1.266 166 Q HN 0.311 nan 8.270 nan 0.000 0.430 167 T N -2.171 112.282 114.554 -0.168 0.000 2.804 167 T HA 0.436 4.787 4.350 0.002 0.000 0.290 167 T C -0.248 174.413 174.700 -0.064 0.000 1.099 167 T CA -0.897 61.133 62.100 -0.118 0.000 1.011 167 T CB 0.490 69.312 68.868 -0.077 0.000 1.291 167 T HN 0.247 nan 8.240 nan 0.000 0.523 168 L N 1.259 122.445 121.223 -0.061 0.000 2.688 168 L HA 0.531 4.872 4.340 0.002 0.000 0.234 168 L C 1.427 178.370 176.870 0.121 0.000 1.192 168 L CA -0.232 54.578 54.840 -0.051 0.000 0.984 168 L CB -1.674 40.280 42.059 -0.175 0.000 1.232 168 L HN 0.940 nan 8.230 nan 0.000 0.465 169 A N -0.469 122.402 122.820 0.086 0.000 2.448 169 A HA 0.095 4.416 4.320 0.002 0.000 0.239 169 A C 1.448 179.094 177.584 0.102 0.000 1.080 169 A CA -0.085 51.998 52.037 0.077 0.000 0.779 169 A CB 0.189 19.208 19.000 0.033 0.000 1.026 169 A HN 0.375 nan 8.150 nan 0.000 0.499 170 N N 0.013 118.754 118.700 0.069 0.000 2.205 170 N HA -0.072 4.669 4.740 0.002 0.000 0.186 170 N C 0.176 175.702 175.510 0.026 0.000 1.015 170 N CA 1.452 54.528 53.050 0.044 0.000 0.862 170 N CB -0.254 38.257 38.487 0.039 0.000 0.986 170 N HN 0.623 nan 8.380 nan 0.000 0.429 171 T N 2.617 117.187 114.554 0.026 0.000 2.753 171 T HA 0.396 4.747 4.350 0.002 0.000 0.297 171 T C 0.458 175.164 174.700 0.009 0.000 0.981 171 T CA -0.615 61.497 62.100 0.020 0.000 0.956 171 T CB 0.880 69.760 68.868 0.019 0.000 0.936 171 T HN 0.090 nan 8.240 nan 0.000 0.463 172 I N 0.984 121.553 120.570 -0.001 0.000 2.440 172 I HA 0.702 4.873 4.170 0.002 0.000 0.294 172 I C -0.480 175.621 176.117 -0.026 0.000 0.995 172 I CA -1.107 60.177 61.300 -0.026 0.000 1.306 172 I CB 1.060 39.022 38.000 -0.064 0.000 1.407 172 I HN 0.273 nan 8.210 nan 0.000 0.501 173 R N 6.283 126.764 120.500 -0.032 0.000 2.254 173 R HA 0.468 4.809 4.340 0.002 0.000 0.318 173 R C -0.312 175.963 176.300 -0.041 0.000 1.031 173 R CA -0.436 55.648 56.100 -0.026 0.000 0.905 173 R CB 1.239 31.527 30.300 -0.020 0.000 1.050 173 R HN 0.786 nan 8.270 nan 0.000 0.456 174 M N 2.440 122.010 119.600 -0.050 0.000 2.047 174 M HA 0.438 4.919 4.480 0.002 0.000 0.342 174 M C -0.316 175.934 176.300 -0.082 0.000 1.058 174 M CA -0.438 54.821 55.300 -0.068 0.000 0.991 174 M CB 1.181 33.732 32.600 -0.082 0.000 1.474 174 M HN 0.731 nan 8.290 nan 0.000 0.419 175 G N 5.899 114.660 108.800 -0.064 0.000 2.380 175 G HA2 0.447 4.408 3.960 0.002 0.000 0.262 175 G HA3 0.447 4.408 3.960 0.002 0.000 0.262 175 G C -0.370 174.462 174.900 -0.113 0.000 1.243 175 G CA -0.661 44.395 45.100 -0.072 0.000 0.865 175 G HN 0.835 nan 8.290 nan 0.000 0.513 176 I N 1.989 122.455 120.570 -0.173 0.000 2.352 176 I HA 0.118 4.289 4.170 0.002 0.000 0.290 176 I C -0.186 175.842 176.117 -0.147 0.000 1.036 176 I CA -0.396 60.776 61.300 -0.213 0.000 1.336 176 I CB 1.543 39.300 38.000 -0.405 0.000 1.407 176 I HN 0.003 nan 8.210 nan 0.000 0.497 177 V N 6.765 126.578 119.914 -0.169 0.000 2.275 177 V HA 0.204 4.325 4.120 0.002 0.000 0.272 177 V C 0.182 176.130 176.094 -0.242 0.000 1.028 177 V CA -0.646 61.528 62.300 -0.211 0.000 0.810 177 V CB 0.942 32.567 31.823 -0.331 0.000 1.043 177 V HN 0.709 nan 8.190 nan 0.000 0.453 178 N N 4.780 123.385 118.700 -0.157 0.000 2.422 178 N HA 0.340 5.081 4.740 0.002 0.000 0.266 178 N C 0.310 175.737 175.510 -0.139 0.000 1.007 178 N CA -0.415 52.558 53.050 -0.128 0.000 0.941 178 N CB 1.797 40.256 38.487 -0.048 0.000 1.115 178 N HN 0.608 nan 8.380 nan 0.000 0.492 179 L N 2.090 123.217 121.223 -0.160 0.000 2.607 179 L HA 0.076 4.417 4.340 0.002 0.000 0.228 179 L C 1.445 178.288 176.870 -0.046 0.000 1.123 179 L CA -0.211 54.549 54.840 -0.132 0.000 0.890 179 L CB -0.255 41.696 42.059 -0.180 0.000 1.103 179 L HN 0.495 nan 8.230 nan 0.000 0.468 180 S N -0.282 115.398 115.700 -0.035 0.000 2.625 180 S HA 0.035 4.506 4.470 0.002 0.000 0.262 180 S C 1.250 175.868 174.600 0.029 0.000 1.223 180 S CA -0.195 58.000 58.200 -0.008 0.000 0.993 180 S CB 0.257 63.447 63.200 -0.016 0.000 1.051 180 S HN 0.414 nan 8.310 nan 0.000 0.562 181 N N 0.102 118.814 118.700 0.019 0.000 2.494 181 N HA -0.139 4.602 4.740 0.002 0.000 0.182 181 N C 1.363 176.911 175.510 0.062 0.000 1.076 181 N CA 0.497 53.569 53.050 0.037 0.000 0.908 181 N CB -0.368 38.096 38.487 -0.038 0.000 0.967 181 N HN 0.684 nan 8.380 nan 0.000 0.449 182 Q N 0.983 120.805 119.800 0.036 0.000 2.291 182 Q HA -0.037 4.304 4.340 0.002 0.000 0.205 182 Q C 1.326 177.352 176.000 0.043 0.000 0.970 182 Q CA 1.524 57.345 55.803 0.030 0.000 0.876 182 Q CB 0.024 28.769 28.738 0.011 0.000 0.935 182 Q HN 0.530 nan 8.270 nan 0.000 0.455 183 S N -1.046 114.688 115.700 0.057 0.000 2.650 183 S HA 0.139 4.610 4.470 0.002 0.000 0.240 183 S C -0.074 174.560 174.600 0.056 0.000 1.007 183 S CA -0.781 57.440 58.200 0.036 0.000 0.984 183 S CB -0.112 63.091 63.200 0.005 0.000 0.910 183 S HN 0.263 nan 8.310 nan 0.000 0.509 184 F N 4.434 124.365 119.950 -0.032 0.000 2.494 184 F HA 0.449 4.977 4.527 0.001 0.000 0.369 184 F C 0.540 176.323 175.800 -0.028 0.000 1.098 184 F CA 0.138 58.119 58.000 -0.030 0.000 1.154 184 F CB 0.517 39.499 39.000 -0.030 0.000 1.103 184 F HN 0.293 nan 8.300 nan 0.000 0.549 185 S N 3.069 118.408 115.700 -0.603 0.000 2.598 185 S HA 0.232 4.703 4.470 0.002 0.000 0.209 185 S C -1.140 173.117 174.600 -0.572 0.000 1.029 185 S CA -0.974 56.925 58.200 -0.502 0.000 1.172 185 S CB -0.377 62.695 63.200 -0.213 0.000 1.427 185 S HN 0.474 nan 8.310 nan 0.000 0.418 186 D N 2.151 121.965 120.400 -0.977 0.000 2.389 186 D HA 0.495 5.136 4.640 0.002 0.000 0.247 186 D C 0.894 177.005 176.300 -0.315 0.000 1.128 186 D CA 0.470 54.143 54.000 -0.545 0.000 0.884 186 D CB 1.379 41.883 40.800 -0.493 0.000 1.194 186 D HN 0.569 nan 8.370 nan 0.000 0.441 187 G N 1.261 109.945 108.800 -0.192 0.000 2.537 187 G HA2 0.007 3.968 3.960 0.002 0.000 0.297 187 G HA3 0.007 3.968 3.960 0.002 0.000 0.297 187 G C 1.088 175.885 174.900 -0.173 0.000 1.310 187 G CA -0.469 44.547 45.100 -0.139 0.000 1.027 187 G HN 0.346 nan 8.290 nan 0.000 0.505 188 N N -0.746 117.809 118.700 -0.242 0.000 2.094 188 N HA -0.101 4.640 4.740 0.002 0.000 0.191 188 N C 0.942 176.001 175.510 -0.752 0.000 1.023 188 N CA 1.423 54.131 53.050 -0.570 0.000 0.857 188 N CB -0.111 37.903 38.487 -0.788 0.000 1.013 188 N HN 0.451 nan 8.380 nan 0.000 0.426 189 F N -0.639 119.300 119.950 -0.018 0.000 2.775 189 F HA 0.228 4.756 4.527 0.001 0.000 0.313 189 F C -0.393 175.392 175.800 -0.025 0.000 1.121 189 F CA -0.866 57.125 58.000 -0.015 0.000 1.206 189 F CB 0.693 39.687 39.000 -0.011 0.000 1.052 189 F HN -0.184 nan 8.300 nan 0.000 0.524 190 D N 0.154 120.586 120.400 0.054 0.000 2.855 190 D HA 0.203 4.844 4.640 0.002 0.000 0.241 190 D C -0.819 175.447 176.300 -0.057 0.000 1.277 190 D CA -0.575 53.432 54.000 0.012 0.000 0.918 190 D CB 1.202 42.011 40.800 0.015 0.000 1.462 190 D HN 0.064 nan 8.370 nan 0.000 0.559 191 D N 2.519 122.884 120.400 -0.058 0.000 2.788 191 D HA 0.130 4.771 4.640 0.002 0.000 0.289 191 D C -0.154 176.086 176.300 -0.100 0.000 1.340 191 D CA -0.464 53.481 54.000 -0.092 0.000 0.831 191 D CB -0.110 40.654 40.800 -0.060 0.000 1.103 191 D HN 0.194 nan 8.370 nan 0.000 0.476 192 N N 0.454 119.101 118.700 -0.088 0.000 2.336 192 N HA -0.053 4.688 4.740 0.002 0.000 0.189 192 N C 1.473 176.945 175.510 -0.064 0.000 1.113 192 N CA 0.193 53.193 53.050 -0.083 0.000 0.858 192 N CB 0.409 38.866 38.487 -0.051 0.000 0.970 192 N HN 0.168 nan 8.380 nan 0.000 0.471 193 Q N 1.254 121.010 119.800 -0.073 0.000 2.030 193 Q HA -0.014 4.327 4.340 0.002 0.000 0.204 193 Q C 1.533 177.521 176.000 -0.020 0.000 0.986 193 Q CA 1.588 57.359 55.803 -0.054 0.000 0.843 193 Q CB 0.092 28.778 28.738 -0.086 0.000 0.904 193 Q HN 0.084 nan 8.270 nan 0.000 0.420 194 R N 0.357 120.848 120.500 -0.015 0.000 2.148 194 R HA -0.043 4.298 4.340 0.002 0.000 0.227 194 R C 2.048 178.433 176.300 0.142 0.000 1.103 194 R CA 1.193 57.316 56.100 0.037 0.000 0.983 194 R CB -0.444 29.866 30.300 0.017 0.000 0.874 194 R HN 0.368 nan 8.270 nan 0.000 0.451 195 K N 0.482 120.920 120.400 0.063 0.000 2.062 195 K HA 0.023 4.344 4.320 0.002 0.000 0.205 195 K C 2.155 178.831 176.600 0.126 0.000 1.051 195 K CA 0.886 57.216 56.287 0.072 0.000 0.941 195 K CB -0.137 32.244 32.500 -0.199 0.000 0.719 195 K HN 0.076 nan 8.250 nan 0.000 0.440 196 L N 1.383 122.645 121.223 0.065 0.000 2.291 196 L HA -0.104 4.237 4.340 0.002 0.000 0.214 196 L C 2.334 179.245 176.870 0.067 0.000 1.120 196 L CA 0.715 55.590 54.840 0.059 0.000 0.799 196 L CB -0.426 41.648 42.059 0.026 0.000 0.925 196 L HN 0.338 nan 8.230 nan 0.000 0.446 197 N N 0.698 119.440 118.700 0.069 0.000 2.171 197 N HA -0.193 4.548 4.740 0.002 0.000 0.184 197 N C 2.087 177.656 175.510 0.100 0.000 1.021 197 N CA 0.865 53.953 53.050 0.064 0.000 0.854 197 N CB 0.114 38.625 38.487 0.041 0.000 0.994 197 N HN 0.179 nan 8.380 nan 0.000 0.426 198 L N 2.421 123.744 121.223 0.167 0.000 2.013 198 L HA -0.225 4.116 4.340 0.002 0.000 0.212 198 L C 2.127 179.099 176.870 0.171 0.000 1.073 198 L CA 2.034 57.010 54.840 0.227 0.000 0.753 198 L CB -1.147 41.149 42.059 0.395 0.000 0.890 198 L HN 0.236 nan 8.230 nan 0.000 0.432 199 D N -0.835 119.653 120.400 0.147 0.000 2.149 199 D HA -0.294 4.347 4.640 0.002 0.000 0.198 199 D C 1.963 178.313 176.300 0.084 0.000 0.990 199 D CA 1.575 55.640 54.000 0.108 0.000 0.839 199 D CB 0.075 40.927 40.800 0.088 0.000 0.948 199 D HN 0.712 nan 8.370 nan 0.000 0.460 200 E N 0.155 120.399 120.200 0.073 0.000 2.031 200 E HA -0.168 4.183 4.350 0.002 0.000 0.193 200 E C 2.694 179.327 176.600 0.054 0.000 0.994 200 E CA 0.672 57.104 56.400 0.053 0.000 0.800 200 E CB -0.180 29.545 29.700 0.043 0.000 0.752 200 E HN 0.290 nan 8.360 nan 0.000 0.447 201 L N 0.709 121.971 121.223 0.064 0.000 1.990 201 L HA -0.260 4.081 4.340 0.002 0.000 0.213 201 L C 2.704 179.620 176.870 0.076 0.000 1.072 201 L CA 1.402 56.278 54.840 0.061 0.000 0.755 201 L CB -0.488 41.610 42.059 0.066 0.000 0.889 201 L HN 0.312 nan 8.230 nan 0.000 0.432 202 I N -0.845 119.792 120.570 0.112 0.000 2.163 202 I HA -0.307 3.864 4.170 0.002 0.000 0.243 202 I C 2.743 178.917 176.117 0.095 0.000 1.085 202 I CA 1.177 62.564 61.300 0.145 0.000 1.347 202 I CB -0.338 37.762 38.000 0.167 0.000 1.044 202 I HN 0.399 nan 8.210 nan 0.000 0.408 203 Q N 0.222 120.062 119.800 0.066 0.000 2.167 203 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 203 Q C 2.373 178.380 176.000 0.012 0.000 0.970 203 Q CA 1.920 57.745 55.803 0.036 0.000 0.855 203 Q CB -0.438 28.320 28.738 0.033 0.000 0.911 203 Q HN 0.605 nan 8.270 nan 0.000 0.438 204 S N -1.371 114.338 115.700 0.015 0.000 2.562 204 S HA 0.200 4.671 4.470 0.002 0.000 0.221 204 S C 1.305 175.893 174.600 -0.020 0.000 0.975 204 S CA 0.734 58.933 58.200 -0.001 0.000 0.918 204 S CB 0.447 63.651 63.200 0.007 0.000 0.772 204 S HN 0.452 nan 8.310 nan 0.000 0.531 205 G N 0.364 109.149 108.800 -0.025 0.000 2.159 205 G HA2 0.063 4.024 3.960 0.002 0.000 0.170 205 G HA3 0.063 4.024 3.960 0.002 0.000 0.170 205 G C 0.161 175.016 174.900 -0.074 0.000 1.007 205 G CA -0.278 44.776 45.100 -0.075 0.000 0.672 205 G HN 1.164 nan 8.290 nan 0.000 0.507 206 A N 0.014 122.826 122.820 -0.014 0.000 2.520 206 A HA 0.584 4.905 4.320 0.002 0.000 0.245 206 A C 1.166 178.764 177.584 0.024 0.000 1.072 206 A CA 1.335 53.374 52.037 0.002 0.000 0.761 206 A CB 0.271 19.288 19.000 0.029 0.000 1.004 206 A HN 0.399 nan 8.150 nan 0.000 0.499 207 E N 1.526 121.716 120.200 -0.016 0.000 2.170 207 E HA 0.137 4.488 4.350 0.002 0.000 0.191 207 E C 0.062 176.719 176.600 0.096 0.000 0.981 207 E CA 0.928 57.337 56.400 0.016 0.000 0.830 207 E CB 0.079 29.739 29.700 -0.067 0.000 0.775 207 E HN 0.739 nan 8.360 nan 0.000 0.470 208 I N 1.074 121.639 120.570 -0.009 0.000 2.689 208 I HA 0.357 4.528 4.170 0.002 0.000 0.299 208 I C -0.582 175.517 176.117 -0.031 0.000 1.059 208 I CA -1.286 59.974 61.300 -0.066 0.000 1.055 208 I CB 2.131 40.053 38.000 -0.129 0.000 1.243 208 I HN -0.095 nan 8.210 nan 0.000 0.425 209 I N 0.247 120.789 120.570 -0.047 0.000 2.474 209 I HA 0.592 4.763 4.170 0.002 0.000 0.294 209 I C -1.146 174.914 176.117 -0.096 0.000 1.005 209 I CA -0.505 60.761 61.300 -0.058 0.000 1.113 209 I CB 1.945 39.929 38.000 -0.028 0.000 1.289 209 I HN 0.371 nan 8.210 nan 0.000 0.436 210 D N 6.618 126.951 120.400 -0.111 0.000 2.427 210 D HA 0.506 5.147 4.640 0.002 0.000 0.226 210 D C -0.828 175.377 176.300 -0.159 0.000 1.076 210 D CA -0.236 53.688 54.000 -0.126 0.000 0.849 210 D CB 1.103 41.825 40.800 -0.131 0.000 1.052 210 D HN 0.549 nan 8.370 nan 0.000 0.515 211 I N 3.103 123.572 120.570 -0.168 0.000 2.321 211 I HA 0.588 4.759 4.170 0.002 0.000 0.291 211 I C 0.836 176.845 176.117 -0.180 0.000 0.998 211 I CA -0.552 60.611 61.300 -0.228 0.000 1.227 211 I CB 1.911 39.762 38.000 -0.247 0.000 1.368 211 I HN 0.378 nan 8.210 nan 0.000 0.466 212 G N 3.509 112.199 108.800 -0.185 0.000 2.638 212 G HA2 0.623 4.584 3.960 0.002 0.000 0.302 212 G HA3 0.623 4.584 3.960 0.002 0.000 0.302 212 G C -0.345 174.481 174.900 -0.123 0.000 1.365 212 G CA -0.465 44.558 45.100 -0.128 0.000 0.987 212 G HN 0.680 nan 8.290 nan 0.000 0.495 213 A N 1.001 123.770 122.820 -0.085 0.000 2.564 213 A HA 0.572 4.893 4.320 0.002 0.000 0.279 213 A C 0.372 177.931 177.584 -0.041 0.000 1.232 213 A CA -0.035 51.961 52.037 -0.068 0.000 0.950 213 A CB 0.145 19.111 19.000 -0.056 0.000 1.138 213 A HN 0.558 nan 8.150 nan 0.000 0.526 214 E N 0.415 120.592 120.200 -0.038 0.000 2.171 214 E HA 0.472 4.823 4.350 0.002 0.000 0.271 214 E C 0.017 176.604 176.600 -0.022 0.000 0.916 214 E CA -0.343 56.042 56.400 -0.024 0.000 0.774 214 E CB 1.145 30.833 29.700 -0.020 0.000 1.128 214 E HN 0.184 nan 8.360 nan 0.000 0.403 215 S N 1.997 117.688 115.700 -0.016 0.000 2.576 215 S HA 0.014 4.485 4.470 0.002 0.000 0.272 215 S C 0.972 175.568 174.600 -0.006 0.000 1.352 215 S CA 0.466 58.660 58.200 -0.010 0.000 1.021 215 S CB 0.648 63.842 63.200 -0.010 0.000 0.887 215 S HN 0.703 nan 8.310 nan 0.000 0.542 216 T N 0.542 115.097 114.554 0.001 0.000 3.054 216 T HA 0.333 4.684 4.350 0.002 0.000 0.255 216 T C 0.077 174.780 174.700 0.004 0.000 1.035 216 T CA -0.242 61.861 62.100 0.006 0.000 0.941 216 T CB -0.115 68.765 68.868 0.021 0.000 1.026 216 T HN 0.527 nan 8.240 nan 0.000 0.533 217 K N 3.029 123.429 120.400 -0.000 0.000 2.258 217 K HA 0.514 4.835 4.320 0.002 0.000 0.284 217 K C -2.185 174.413 176.600 -0.004 0.000 1.051 217 K CA -1.412 54.874 56.287 -0.003 0.000 0.923 217 K CB 0.658 33.154 32.500 -0.006 0.000 1.046 217 K HN 0.259 nan 8.250 nan 0.000 0.474 223 I N -0.651 119.918 120.570 -0.001 0.000 2.676 223 I HA 0.790 4.961 4.170 0.002 0.000 0.309 223 I C 0.485 176.610 176.117 0.014 0.000 0.990 223 I CA -0.561 60.741 61.300 0.003 0.000 1.168 223 I CB 1.996 39.998 38.000 0.003 0.000 1.343 223 I HN 0.443 nan 8.210 nan 0.000 0.482 224 S N 4.156 119.868 115.700 0.020 0.000 2.624 224 S HA 0.345 4.816 4.470 0.002 0.000 0.263 224 S C 0.960 175.587 174.600 0.045 0.000 1.287 224 S CA -0.644 57.573 58.200 0.027 0.000 0.990 224 S CB 1.441 64.658 63.200 0.027 0.000 0.950 224 S HN 0.734 nan 8.310 nan 0.000 0.561 225 I N 0.737 121.335 120.570 0.047 0.000 2.142 225 I HA -0.171 4.000 4.170 0.002 0.000 0.240 225 I C 2.923 179.109 176.117 0.116 0.000 1.078 225 I CA 1.785 63.125 61.300 0.067 0.000 1.343 225 I CB -0.401 37.622 38.000 0.038 0.000 1.046 225 I HN 0.869 nan 8.210 nan 0.000 0.405 226 E N 0.563 120.820 120.200 0.095 0.000 2.058 226 E HA -0.323 4.027 4.350 0.002 0.000 0.194 226 E C 2.100 178.807 176.600 0.178 0.000 0.997 226 E CA 1.794 58.279 56.400 0.141 0.000 0.801 226 E CB -0.004 29.747 29.700 0.084 0.000 0.746 226 E HN 0.457 nan 8.360 nan 0.000 0.450 227 E N 0.370 120.634 120.200 0.105 0.000 2.047 227 E HA -0.239 4.112 4.350 0.002 0.000 0.191 227 E C 2.057 178.699 176.600 0.070 0.000 0.987 227 E CA 1.217 57.662 56.400 0.075 0.000 0.799 227 E CB -0.042 29.681 29.700 0.039 0.000 0.752 227 E HN 0.247 nan 8.360 nan 0.000 0.449 228 E N -0.378 119.868 120.200 0.076 0.000 2.085 228 E HA -0.225 4.126 4.350 0.002 0.000 0.194 228 E C 1.882 178.533 176.600 0.084 0.000 0.994 228 E CA 1.290 57.726 56.400 0.061 0.000 0.801 228 E CB -0.289 29.449 29.700 0.062 0.000 0.743 228 E HN 0.373 nan 8.360 nan 0.000 0.453 229 F N 1.804 121.769 119.950 0.025 0.000 2.134 229 F HA -0.199 4.329 4.527 0.002 0.000 0.299 229 F C 1.818 177.650 175.800 0.053 0.000 1.097 229 F CA 1.602 59.627 58.000 0.040 0.000 1.264 229 F CB -0.289 38.736 39.000 0.041 0.000 1.001 229 F HN 0.025 nan 8.300 nan 0.000 0.479 230 N N 1.021 119.688 118.700 -0.055 0.000 2.069 230 N HA -0.175 4.566 4.740 0.002 0.000 0.191 230 N C 1.784 177.199 175.510 -0.159 0.000 1.031 230 N CA 1.692 54.661 53.050 -0.134 0.000 0.852 230 N CB -0.426 38.087 38.487 0.044 0.000 1.018 230 N HN 0.386 nan 8.380 nan 0.000 0.423 231 K N 0.549 120.898 120.400 -0.085 0.000 2.026 231 K HA -0.023 4.298 4.320 0.002 0.000 0.208 231 K C 2.135 178.691 176.600 -0.074 0.000 1.048 231 K CA 0.774 57.028 56.287 -0.055 0.000 0.929 231 K CB -0.239 32.239 32.500 -0.037 0.000 0.713 231 K HN 0.132 nan 8.250 nan 0.000 0.439 232 L N 0.928 122.073 121.223 -0.130 0.000 2.017 232 L HA -0.226 4.115 4.340 0.002 0.000 0.208 232 L C 2.354 179.130 176.870 -0.157 0.000 1.073 232 L CA 1.332 56.102 54.840 -0.117 0.000 0.745 232 L CB -0.546 41.447 42.059 -0.109 0.000 0.894 232 L HN 0.281 nan 8.230 nan 0.000 0.432 233 N N 0.205 118.681 118.700 -0.373 0.000 2.120 233 N HA -0.223 4.518 4.740 0.002 0.000 0.188 233 N C 1.731 177.170 175.510 -0.118 0.000 1.024 233 N CA 1.512 54.367 53.050 -0.325 0.000 0.852 233 N CB 0.071 38.117 38.487 -0.735 0.000 1.003 233 N HN 0.266 nan 8.380 nan 0.000 0.424 234 E N -1.051 119.101 120.200 -0.080 0.000 2.077 234 E HA -0.160 4.191 4.350 0.002 0.000 0.193 234 E C 1.575 178.223 176.600 0.079 0.000 0.989 234 E CA 0.938 57.347 56.400 0.016 0.000 0.800 234 E CB -0.236 29.479 29.700 0.024 0.000 0.746 234 E HN 0.419 nan 8.360 nan 0.000 0.452 235 F N 1.058 120.985 119.950 -0.038 0.000 2.134 235 F HA -0.157 4.371 4.527 0.002 0.000 0.299 235 F C 1.838 177.670 175.800 0.053 0.000 1.097 235 F CA 1.183 59.201 58.000 0.030 0.000 1.264 235 F CB 0.044 39.029 39.000 -0.025 0.000 1.001 235 F HN -0.068 nan 8.300 nan 0.000 0.479 236 L N -0.212 121.007 121.223 -0.006 0.000 2.141 236 L HA -0.159 4.182 4.340 0.002 0.000 0.209 236 L C 2.421 179.182 176.870 -0.182 0.000 1.094 236 L CA 0.993 55.703 54.840 -0.215 0.000 0.763 236 L CB -0.619 41.054 42.059 -0.642 0.000 0.908 236 L HN 0.075 nan 8.230 nan 0.000 0.437 237 E N -0.635 119.504 120.200 -0.102 0.000 2.107 237 E HA -0.220 4.131 4.350 0.002 0.000 0.191 237 E C 1.934 178.525 176.600 -0.014 0.000 0.982 237 E CA 0.993 57.406 56.400 0.021 0.000 0.809 237 E CB -0.197 29.561 29.700 0.096 0.000 0.756 237 E HN 0.481 nan 8.360 nan 0.000 0.459 238 Y N 0.582 120.798 120.300 -0.141 0.000 2.145 238 Y HA -0.263 4.288 4.550 0.001 0.000 0.286 238 Y C 2.159 177.926 175.900 -0.221 0.000 1.145 238 Y CA 1.675 59.661 58.100 -0.190 0.000 1.148 238 Y CB -0.695 37.609 38.460 -0.259 0.000 0.981 238 Y HN 0.030 nan 8.280 nan 0.000 0.507 239 F N 1.150 120.749 119.950 -0.585 0.000 2.095 239 F HA -0.227 4.301 4.527 0.001 0.000 0.298 239 F C 2.287 177.835 175.800 -0.419 0.000 1.104 239 F CA 2.254 59.908 58.000 -0.578 0.000 1.232 239 F CB -0.329 38.432 39.000 -0.399 0.000 0.987 239 F HN -0.055 nan 8.300 nan 0.000 0.475 240 K N -0.083 120.202 120.400 -0.191 0.000 2.147 240 K HA -0.148 4.173 4.320 0.002 0.000 0.205 240 K C 2.093 178.530 176.600 -0.272 0.000 1.049 240 K CA 1.506 57.673 56.287 -0.199 0.000 0.936 240 K CB -0.307 32.178 32.500 -0.025 0.000 0.722 240 K HN 0.403 nan 8.250 nan 0.000 0.446 241 S N 0.159 115.684 115.700 -0.292 0.000 2.561 241 S HA -0.001 4.470 4.470 0.002 0.000 0.225 241 S C 1.478 175.870 174.600 -0.347 0.000 0.977 241 S CA 0.383 58.429 58.200 -0.257 0.000 0.926 241 S CB 0.221 63.316 63.200 -0.175 0.000 0.769 241 S HN 0.146 nan 8.310 nan 0.000 0.533 242 Q N 0.434 119.919 119.800 -0.526 0.000 2.282 242 Q HA 0.401 4.742 4.340 0.002 0.000 0.206 242 Q C 1.700 177.419 176.000 -0.468 0.000 0.878 242 Q CA -0.058 55.435 55.803 -0.517 0.000 0.944 242 Q CB -0.160 28.151 28.738 -0.711 0.000 1.100 242 Q HN 0.514 nan 8.270 nan 0.000 0.509 243 L N 0.125 121.056 121.223 -0.486 0.000 2.013 243 L HA -0.197 4.144 4.340 0.002 0.000 0.212 243 L C 2.061 178.747 176.870 -0.306 0.000 1.073 243 L CA 1.553 56.117 54.840 -0.460 0.000 0.753 243 L CB -0.503 41.327 42.059 -0.382 0.000 0.890 243 L HN 0.130 nan 8.230 nan 0.000 0.432 244 A N -0.623 122.058 122.820 -0.232 0.000 2.216 244 A HA -0.138 4.183 4.320 0.002 0.000 0.214 244 A C 1.677 179.175 177.584 -0.143 0.000 1.160 244 A CA 1.352 53.291 52.037 -0.164 0.000 0.725 244 A CB -0.393 18.530 19.000 -0.127 0.000 0.784 244 A HN 0.460 nan 8.150 nan 0.000 0.472 245 N N -0.700 117.894 118.700 -0.178 0.000 2.282 245 N HA 0.193 4.934 4.740 0.002 0.000 0.185 245 N C -0.126 175.311 175.510 -0.121 0.000 1.099 245 N CA 0.150 53.119 53.050 -0.135 0.000 0.878 245 N CB 0.118 38.518 38.487 -0.145 0.000 0.993 245 N HN 0.409 nan 8.380 nan 0.000 0.481 246 L N 1.919 123.044 121.223 -0.164 0.000 2.290 246 L HA 0.315 4.656 4.340 0.002 0.000 0.284 246 L C 1.784 178.621 176.870 -0.055 0.000 1.078 246 L CA -0.452 54.315 54.840 -0.121 0.000 0.815 246 L CB 0.997 42.934 42.059 -0.203 0.000 1.162 246 L HN 0.013 nan 8.230 nan 0.000 0.435 247 I N 0.995 121.571 120.570 0.010 0.000 2.335 247 I HA -0.190 3.981 4.170 0.002 0.000 0.251 247 I C 0.301 176.487 176.117 0.114 0.000 1.129 247 I CA 1.430 62.764 61.300 0.056 0.000 1.402 247 I CB -0.393 37.652 38.000 0.074 0.000 1.069 247 I HN 0.486 nan 8.210 nan 0.000 0.424 248 Y N 1.973 122.259 120.300 -0.025 0.000 2.441 248 Y HA 0.446 4.998 4.550 0.002 0.000 0.334 248 Y C -0.647 175.248 175.900 -0.008 0.000 1.061 248 Y CA -1.990 56.101 58.100 -0.016 0.000 1.032 248 Y CB 1.151 39.606 38.460 -0.008 0.000 1.266 248 Y HN -0.059 nan 8.280 nan 0.000 0.441 249 K N 8.923 128.801 120.400 -0.871 0.000 2.266 249 K HA 0.418 4.739 4.320 0.002 0.000 0.274 249 K C -2.760 173.312 176.600 -0.881 0.000 1.090 249 K CA -1.906 54.000 56.287 -0.636 0.000 0.925 249 K CB 0.670 32.962 32.500 -0.346 0.000 1.225 249 K HN 0.412 nan 8.250 nan 0.000 0.458 250 P HA 0.046 nan 4.420 nan 0.000 0.274 250 P C -0.231 177.015 177.300 -0.090 0.000 1.246 250 P CA -0.337 62.627 63.100 -0.227 0.000 0.795 250 P CB 0.781 32.530 31.700 0.081 0.000 1.006 251 L N 0.697 121.839 121.223 -0.134 0.000 2.456 251 L HA 0.156 4.497 4.340 0.002 0.000 0.272 251 L C 0.405 177.195 176.870 -0.133 0.000 1.189 251 L CA -0.281 54.405 54.840 -0.257 0.000 0.846 251 L CB 0.235 41.893 42.059 -0.669 0.000 1.111 251 L HN 0.096 nan 8.230 nan 0.000 0.475 252 V N 2.353 122.226 119.914 -0.068 0.000 2.483 252 V HA 0.348 4.469 4.120 0.002 0.000 0.295 252 V C 0.062 176.156 176.094 0.001 0.000 1.035 252 V CA -0.333 61.910 62.300 -0.094 0.000 0.896 252 V CB 1.769 33.474 31.823 -0.196 0.000 0.986 252 V HN 0.801 nan 8.190 nan 0.000 0.447 253 S N 5.140 120.819 115.700 -0.036 0.000 2.473 253 S HA 0.700 5.171 4.470 0.002 0.000 0.307 253 S C -0.915 173.643 174.600 -0.069 0.000 1.094 253 S CA -0.616 57.568 58.200 -0.026 0.000 1.070 253 S CB 0.830 64.010 63.200 -0.035 0.000 1.019 253 S HN 0.435 nan 8.310 nan 0.000 0.480 254 I N 4.120 124.655 120.570 -0.059 0.000 2.359 254 I HA 0.412 4.583 4.170 0.002 0.000 0.294 254 I C -0.131 175.942 176.117 -0.073 0.000 0.987 254 I CA -0.825 60.438 61.300 -0.062 0.000 1.225 254 I CB 1.465 39.449 38.000 -0.027 0.000 1.366 254 I HN 0.664 nan 8.210 nan 0.000 0.466 255 D N 4.812 125.163 120.400 -0.081 0.000 2.460 255 D HA 0.410 5.051 4.640 0.002 0.000 0.232 255 D C -0.671 175.593 176.300 -0.060 0.000 1.079 255 D CA -0.025 53.923 54.000 -0.086 0.000 0.864 255 D CB 0.899 41.639 40.800 -0.101 0.000 1.048 255 D HN 0.586 nan 8.370 nan 0.000 0.523 256 T N 1.739 116.266 114.554 -0.045 0.000 2.889 256 T HA 0.391 4.742 4.350 0.002 0.000 0.315 256 T C 0.251 174.947 174.700 -0.007 0.000 1.291 256 T CA -0.715 61.375 62.100 -0.017 0.000 1.028 256 T CB 0.956 69.829 68.868 0.009 0.000 1.235 256 T HN 0.435 nan 8.240 nan 0.000 0.491 257 R N 1.665 122.168 120.500 0.005 0.000 2.432 257 R HA 0.442 4.783 4.340 0.002 0.000 0.260 257 R C -0.011 176.307 176.300 0.031 0.000 0.935 257 R CA -0.526 55.584 56.100 0.017 0.000 1.080 257 R CB 0.205 30.511 30.300 0.010 0.000 1.155 257 R HN 0.208 nan 8.270 nan 0.000 0.531 258 K N 1.335 121.755 120.400 0.034 0.000 2.293 258 K HA 0.130 4.450 4.320 0.002 0.000 0.267 258 K C 0.346 176.973 176.600 0.045 0.000 1.010 258 K CA -0.531 55.779 56.287 0.038 0.000 0.875 258 K CB 1.984 34.506 32.500 0.038 0.000 1.106 258 K HN -0.076 nan 8.250 nan 0.000 0.450 259 L N 3.497 124.744 121.223 0.040 0.000 2.013 259 L HA -0.243 4.098 4.340 0.002 0.000 0.212 259 L C 1.375 178.267 176.870 0.037 0.000 1.073 259 L CA 2.153 57.016 54.840 0.039 0.000 0.753 259 L CB -0.113 41.960 42.059 0.023 0.000 0.890 259 L HN 0.644 nan 8.230 nan 0.000 0.432 260 E N -1.043 119.173 120.200 0.028 0.000 2.150 260 E HA -0.129 4.222 4.350 0.002 0.000 0.193 260 E C 2.172 178.790 176.600 0.030 0.000 0.985 260 E CA 1.254 57.663 56.400 0.016 0.000 0.814 260 E CB -0.284 29.416 29.700 0.001 0.000 0.752 260 E HN 0.406 nan 8.360 nan 0.000 0.466 261 V N 0.691 120.644 119.914 0.065 0.000 2.295 261 V HA -0.296 3.825 4.120 0.002 0.000 0.246 261 V C 2.153 178.321 176.094 0.125 0.000 1.049 261 V CA 1.825 64.200 62.300 0.124 0.000 1.024 261 V CB -0.445 31.451 31.823 0.123 0.000 0.648 261 V HN 0.316 nan 8.190 nan 0.000 0.447 262 M N -0.729 118.921 119.600 0.083 0.000 2.080 262 M HA -0.290 4.191 4.480 0.002 0.000 0.260 262 M C 2.374 178.705 176.300 0.052 0.000 1.068 262 M CA 2.031 57.373 55.300 0.069 0.000 1.109 262 M CB -0.548 32.095 32.600 0.070 0.000 1.342 262 M HN 0.344 nan 8.290 nan 0.000 0.405 263 Q N 0.240 120.071 119.800 0.052 0.000 2.061 263 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 263 Q C 2.040 178.057 176.000 0.028 0.000 0.984 263 Q CA 1.614 57.446 55.803 0.048 0.000 0.846 263 Q CB -0.119 28.641 28.738 0.036 0.000 0.902 263 Q HN 0.511 nan 8.270 nan 0.000 0.421 264 K N -0.005 120.402 120.400 0.011 0.000 2.062 264 K HA -0.075 4.246 4.320 0.002 0.000 0.205 264 K C 2.030 178.744 176.600 0.189 0.000 1.051 264 K CA 0.810 57.079 56.287 -0.031 0.000 0.941 264 K CB 0.031 32.297 32.500 -0.391 0.000 0.719 264 K HN 0.151 nan 8.250 nan 0.000 0.440 265 I N 1.468 122.207 120.570 0.282 0.000 2.315 265 I HA -0.202 3.969 4.170 0.002 0.000 0.248 265 I C 2.234 178.441 176.117 0.150 0.000 1.117 265 I CA 1.370 62.856 61.300 0.311 0.000 1.404 265 I CB -0.805 37.331 38.000 0.227 0.000 1.071 265 I HN 0.168 nan 8.210 nan 0.000 0.419 266 L N 0.471 121.688 121.223 -0.011 0.000 2.156 266 L HA -0.122 4.219 4.340 0.002 0.000 0.208 266 L C 2.759 179.475 176.870 -0.256 0.000 1.095 266 L CA 1.021 55.705 54.840 -0.260 0.000 0.770 266 L CB -0.524 41.183 42.059 -0.586 0.000 0.914 266 L HN 0.160 nan 8.230 nan 0.000 0.439 267 A N -0.381 122.397 122.820 -0.071 0.000 1.902 267 A HA -0.190 4.131 4.320 0.002 0.000 0.217 267 A C 2.363 179.995 177.584 0.080 0.000 1.181 267 A CA 1.497 53.589 52.037 0.091 0.000 0.623 267 A CB -0.226 18.826 19.000 0.086 0.000 0.818 267 A HN 0.195 nan 8.150 nan 0.000 0.443 268 K N -1.745 118.631 120.400 -0.040 0.000 2.262 268 K HA 0.027 4.348 4.320 0.002 0.000 0.200 268 K C 0.435 176.724 176.600 -0.519 0.000 1.049 268 K CA 1.082 57.193 56.287 -0.292 0.000 0.979 268 K CB 0.027 32.285 32.500 -0.404 0.000 0.773 268 K HN 0.755 nan 8.250 nan 0.000 0.474 269 H N -1.642 117.432 119.070 0.007 0.000 3.052 269 H HA 0.054 4.611 4.556 0.002 0.000 0.257 269 H C 1.094 176.379 175.328 -0.071 0.000 1.193 269 H CA -0.004 56.021 56.048 -0.039 0.000 1.072 269 H CB 0.330 30.104 29.762 0.020 0.000 1.685 269 H HN 0.283 nan 8.280 nan 0.000 0.630 270 H N 0.574 119.668 119.070 0.041 0.000 2.426 270 H HA -0.197 4.360 4.556 0.002 0.000 0.298 270 H C 1.602 177.025 175.328 0.159 0.000 1.107 270 H CA 1.750 57.814 56.048 0.026 0.000 1.298 270 H CB -0.104 29.604 29.762 -0.090 0.000 1.377 270 H HN 0.462 nan 8.280 nan 0.000 0.519 271 D N 1.874 122.041 120.400 -0.387 0.000 2.182 271 D HA -0.185 4.456 4.640 0.002 0.000 0.201 271 D C 1.737 178.066 176.300 0.047 0.000 0.986 271 D CA 1.810 55.714 54.000 -0.159 0.000 0.847 271 D CB -0.362 40.293 40.800 -0.241 0.000 0.942 271 D HN 0.822 nan 8.370 nan 0.000 0.467 272 I N -2.838 117.826 120.570 0.158 0.000 4.018 272 I HA 0.314 4.484 4.170 0.002 0.000 0.337 272 I C 0.606 176.955 176.117 0.386 0.000 1.327 272 I CA -0.548 60.926 61.300 0.290 0.000 1.100 272 I CB 0.158 38.314 38.000 0.260 0.000 1.025 272 I HN -0.244 nan 8.210 nan 0.000 0.396 273 I N 0.817 121.598 120.570 0.351 0.000 2.353 273 I HA 0.127 4.298 4.170 0.002 0.000 0.293 273 I C 0.128 176.418 176.117 0.289 0.000 0.992 273 I CA -0.402 61.048 61.300 0.251 0.000 1.268 273 I CB 1.706 39.797 38.000 0.151 0.000 1.387 273 I HN 0.319 nan 8.210 nan 0.000 0.478 274 W N 7.442 128.647 121.300 -0.159 0.000 2.777 274 W HA 0.316 4.977 4.660 0.001 0.000 0.260 274 W C 0.129 176.542 176.519 -0.177 0.000 1.194 274 W CA 0.001 57.101 57.345 -0.409 0.000 1.447 274 W CB 0.653 29.734 29.460 -0.632 0.000 1.009 274 W HN 0.286 nan 8.180 nan 0.000 0.613 275 M N 1.294 120.867 119.600 -0.044 0.000 2.484 275 M HA 0.365 4.846 4.480 0.002 0.000 0.289 275 M C -1.971 174.274 176.300 -0.091 0.000 1.206 275 M CA -0.728 54.461 55.300 -0.185 0.000 0.892 275 M CB 1.597 34.082 32.600 -0.192 0.000 1.712 275 M HN -0.327 nan 8.290 nan 0.000 0.462 276 I N 3.725 124.235 120.570 -0.101 0.000 2.362 276 I HA 0.352 4.523 4.170 0.002 0.000 0.289 276 I C -0.642 175.325 176.117 -0.249 0.000 0.994 276 I CA -0.375 60.869 61.300 -0.092 0.000 1.158 276 I CB 1.181 39.202 38.000 0.035 0.000 1.315 276 I HN 0.680 nan 8.210 nan 0.000 0.451 277 N N 5.019 123.588 118.700 -0.218 0.000 2.816 277 N HA 0.147 4.888 4.740 0.002 0.000 0.236 277 N C -1.126 174.247 175.510 -0.227 0.000 1.076 277 N CA -0.308 52.586 53.050 -0.261 0.000 0.902 277 N CB 0.519 38.898 38.487 -0.181 0.000 1.149 277 N HN 0.505 nan 8.380 nan 0.000 0.506 278 D N 2.183 122.390 120.400 -0.322 0.000 2.349 278 D HA 0.100 4.741 4.640 0.002 0.000 0.232 278 D C 0.764 177.005 176.300 -0.098 0.000 1.071 278 D CA -0.638 53.264 54.000 -0.164 0.000 0.832 278 D CB 1.627 42.380 40.800 -0.078 0.000 1.086 278 D HN 0.108 nan 8.370 nan 0.000 0.504 279 V N 3.565 123.449 119.914 -0.049 0.000 2.719 279 V HA 0.048 4.169 4.120 0.002 0.000 0.252 279 V C 0.626 176.729 176.094 0.015 0.000 1.065 279 V CA 1.090 63.377 62.300 -0.021 0.000 1.086 279 V CB -0.238 31.569 31.823 -0.027 0.000 0.700 279 V HN 0.524 nan 8.190 nan 0.000 0.467 280 E N -0.180 120.037 120.200 0.029 0.000 2.349 280 E HA 0.136 4.487 4.350 0.002 0.000 0.265 280 E C 0.544 177.199 176.600 0.092 0.000 1.064 280 E CA 0.512 56.940 56.400 0.048 0.000 0.886 280 E CB 1.355 31.078 29.700 0.038 0.000 1.036 280 E HN 0.586 nan 8.360 nan 0.000 0.413 281 C N 1.180 120.541 119.300 0.102 0.000 2.884 281 C HA 0.314 4.775 4.460 0.002 0.000 0.287 281 C C 0.663 175.697 174.990 0.074 0.000 1.310 281 C CA -0.838 58.254 59.018 0.123 0.000 1.725 281 C CB -1.160 26.696 27.740 0.192 0.000 2.060 281 C HN 0.489 nan 8.230 nan 0.000 0.618 282 N N 2.106 120.840 118.700 0.057 0.000 2.518 282 N HA 0.046 4.787 4.740 0.002 0.000 0.266 282 N C -0.133 175.392 175.510 0.024 0.000 1.196 282 N CA 0.173 53.244 53.050 0.035 0.000 0.947 282 N CB 0.231 38.735 38.487 0.028 0.000 1.098 282 N HN 0.474 nan 8.380 nan 0.000 0.450 283 N N 1.464 120.168 118.700 0.007 0.000 2.753 283 N HA -0.244 4.497 4.740 0.002 0.000 0.251 283 N C 0.873 176.360 175.510 -0.039 0.000 1.097 283 N CA 0.440 53.483 53.050 -0.012 0.000 0.786 283 N CB -1.263 37.222 38.487 -0.003 0.000 1.137 283 N HN 0.629 nan 8.380 nan 0.000 0.566 284 I N 1.162 121.711 120.570 -0.035 0.000 2.229 284 I HA -0.321 3.850 4.170 0.002 0.000 0.250 284 I C 1.910 177.916 176.117 -0.184 0.000 1.096 284 I CA 2.079 63.333 61.300 -0.077 0.000 1.358 284 I CB 0.049 38.016 38.000 -0.054 0.000 1.047 284 I HN 0.187 nan 8.210 nan 0.000 0.422 285 E N 0.024 120.112 120.200 -0.187 0.000 2.028 285 E HA -0.238 4.113 4.350 0.002 0.000 0.191 285 E C 2.268 178.639 176.600 -0.383 0.000 0.988 285 E CA 1.511 57.695 56.400 -0.360 0.000 0.799 285 E CB -0.344 29.248 29.700 -0.179 0.000 0.755 285 E HN 0.604 nan 8.360 nan 0.000 0.447 286 Q N 0.216 119.903 119.800 -0.190 0.000 2.226 286 Q HA -0.108 4.233 4.340 0.002 0.000 0.204 286 Q C 1.814 177.743 176.000 -0.120 0.000 0.975 286 Q CA 1.096 56.822 55.803 -0.128 0.000 0.866 286 Q CB 0.055 28.757 28.738 -0.060 0.000 0.915 286 Q HN 0.140 nan 8.270 nan 0.000 0.440 287 K N 0.014 120.336 120.400 -0.131 0.000 2.031 287 K HA -0.068 4.253 4.320 0.002 0.000 0.205 287 K C 2.101 178.590 176.600 -0.186 0.000 1.049 287 K CA 0.944 57.171 56.287 -0.100 0.000 0.939 287 K CB -0.162 32.306 32.500 -0.054 0.000 0.717 287 K HN 0.125 nan 8.250 nan 0.000 0.438 288 A N 1.847 124.479 122.820 -0.314 0.000 1.869 288 A HA -0.327 3.994 4.320 0.002 0.000 0.218 288 A C 2.127 179.601 177.584 -0.183 0.000 1.203 288 A CA 1.954 53.796 52.037 -0.326 0.000 0.638 288 A CB -0.886 17.845 19.000 -0.450 0.000 0.831 288 A HN 0.345 nan 8.150 nan 0.000 0.450 289 Q N -1.231 118.454 119.800 -0.191 0.000 2.152 289 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 289 Q C 2.069 178.048 176.000 -0.035 0.000 0.985 289 Q CA 1.598 57.362 55.803 -0.064 0.000 0.863 289 Q CB -0.385 28.326 28.738 -0.046 0.000 0.904 289 Q HN 0.608 nan 8.270 nan 0.000 0.422 290 L N 0.225 121.436 121.223 -0.021 0.000 2.027 290 L HA -0.160 4.180 4.340 0.002 0.000 0.206 290 L C 1.896 178.843 176.870 0.129 0.000 1.074 290 L CA 1.436 56.321 54.840 0.075 0.000 0.745 290 L CB -0.333 41.783 42.059 0.095 0.000 0.898 290 L HN 0.185 nan 8.230 nan 0.000 0.433 291 I N 0.210 120.814 120.570 0.057 0.000 2.179 291 I HA -0.247 3.924 4.170 0.002 0.000 0.242 291 I C 2.735 178.887 176.117 0.058 0.000 1.088 291 I CA 1.440 62.785 61.300 0.076 0.000 1.357 291 I CB -2.127 35.872 38.000 -0.002 0.000 1.051 291 I HN 0.339 nan 8.210 nan 0.000 0.409 292 A N 1.026 123.847 122.820 0.003 0.000 1.873 292 A HA -0.297 4.024 4.320 0.002 0.000 0.218 292 A C 2.478 180.046 177.584 -0.027 0.000 1.193 292 A CA 2.372 54.404 52.037 -0.007 0.000 0.629 292 A CB -0.803 18.191 19.000 -0.010 0.000 0.826 292 A HN 0.446 nan 8.150 nan 0.000 0.447 293 K N -1.933 118.426 120.400 -0.068 0.000 2.074 293 K HA -0.222 4.099 4.320 0.002 0.000 0.209 293 K C 1.520 177.950 176.600 -0.284 0.000 1.048 293 K CA 2.122 58.287 56.287 -0.203 0.000 0.926 293 K CB -0.324 31.993 32.500 -0.305 0.000 0.713 293 K HN 0.562 nan 8.250 nan 0.000 0.444 294 Y N 0.262 120.545 120.300 -0.029 0.000 2.462 294 Y HA 0.129 4.680 4.550 0.002 0.000 0.261 294 Y C 0.301 176.213 175.900 0.020 0.000 1.146 294 Y CA 0.437 58.522 58.100 -0.025 0.000 1.283 294 Y CB 0.097 38.558 38.460 0.002 0.000 1.090 294 Y HN 0.263 nan 8.280 nan 0.000 0.526 295 N N 1.286 120.059 118.700 0.121 0.000 2.746 295 N HA -0.179 4.562 4.740 0.002 0.000 0.250 295 N C -1.171 174.391 175.510 0.087 0.000 1.055 295 N CA -0.056 53.043 53.050 0.082 0.000 0.699 295 N CB -0.464 38.069 38.487 0.077 0.000 0.919 295 N HN 0.027 nan 8.380 nan 0.000 0.548 296 K N 1.047 121.487 120.400 0.067 0.000 2.166 296 K HA 0.411 4.732 4.320 0.002 0.000 0.245 296 K C 0.314 176.854 176.600 -0.101 0.000 0.967 296 K CA -0.630 55.646 56.287 -0.018 0.000 0.863 296 K CB 0.959 33.481 32.500 0.038 0.000 1.107 296 K HN 0.107 nan 8.250 nan 0.000 0.436 297 K N 0.910 121.121 120.400 -0.314 0.000 2.276 297 K HA 0.149 4.470 4.320 0.002 0.000 0.259 297 K C -0.283 176.292 176.600 -0.042 0.000 1.001 297 K CA -0.069 56.061 56.287 -0.263 0.000 0.927 297 K CB 0.164 32.281 32.500 -0.638 0.000 0.969 297 K HN 0.583 nan 8.250 nan 0.000 0.490 298 Y N -0.880 119.380 120.300 -0.068 0.000 2.534 298 Y HA 0.335 4.886 4.550 0.002 0.000 0.345 298 Y C -1.338 174.590 175.900 0.046 0.000 1.031 298 Y CA -0.926 57.159 58.100 -0.025 0.000 1.022 298 Y CB 1.690 40.145 38.460 -0.010 0.000 1.292 298 Y HN 0.205 nan 8.280 nan 0.000 0.459 299 V N 6.675 126.303 119.914 -0.477 0.000 2.495 299 V HA 0.441 4.561 4.120 0.002 0.000 0.298 299 V C -0.299 175.657 176.094 -0.230 0.000 1.031 299 V CA -0.797 61.377 62.300 -0.212 0.000 0.871 299 V CB 1.553 33.233 31.823 -0.239 0.000 0.988 299 V HN 0.611 nan 8.190 nan 0.000 0.432 300 I N 5.696 126.338 120.570 0.120 0.000 2.304 300 I HA 0.413 4.584 4.170 0.002 0.000 0.291 300 I C -0.843 175.394 176.117 0.198 0.000 1.018 300 I CA -0.226 61.206 61.300 0.220 0.000 1.260 300 I CB 1.237 39.404 38.000 0.278 0.000 1.390 300 I HN 0.448 nan 8.210 nan 0.000 0.475 301 I N 5.751 126.419 120.570 0.163 0.000 2.378 301 I HA 0.187 4.358 4.170 0.002 0.000 0.291 301 I C 0.406 176.648 176.117 0.208 0.000 0.992 301 I CA -0.427 60.956 61.300 0.138 0.000 1.154 301 I CB 0.997 39.013 38.000 0.027 0.000 1.315 301 I HN 0.479 nan 8.210 nan 0.000 0.448 302 H N 7.809 126.937 119.070 0.096 0.000 3.004 302 H HA 0.203 4.760 4.556 0.002 0.000 0.267 302 H C -0.484 174.744 175.328 -0.167 0.000 1.165 302 H CA -0.244 55.770 56.048 -0.058 0.000 1.450 302 H CB 0.366 30.104 29.762 -0.040 0.000 1.488 302 H HN 0.770 nan 8.280 nan 0.000 0.478 320 D N 2.057 122.438 120.400 -0.031 0.000 2.265 320 D HA -0.117 4.524 4.640 0.002 0.000 0.208 320 D C 1.500 177.779 176.300 -0.034 0.000 0.977 320 D CA 1.347 55.329 54.000 -0.031 0.000 0.871 320 D CB -0.153 40.644 40.800 -0.006 0.000 0.925 320 D HN 0.314 nan 8.370 nan 0.000 0.485 321 N N -0.473 118.205 118.700 -0.037 0.000 2.173 321 N HA -0.064 4.677 4.740 0.002 0.000 0.184 321 N C 1.930 177.386 175.510 -0.089 0.000 1.025 321 N CA 0.470 53.504 53.050 -0.027 0.000 0.852 321 N CB -0.401 38.084 38.487 -0.003 0.000 0.998 321 N HN 0.045 nan 8.380 nan 0.000 0.427 322 V N 0.746 120.508 119.914 -0.253 0.000 2.332 322 V HA -0.277 3.844 4.120 0.002 0.000 0.248 322 V C 2.664 178.663 176.094 -0.159 0.000 1.055 322 V CA 1.666 63.703 62.300 -0.438 0.000 1.038 322 V CB -0.948 30.619 31.823 -0.428 0.000 0.651 322 V HN 0.520 nan 8.190 nan 0.000 0.450 323 C N 0.653 119.871 119.300 -0.138 0.000 2.440 323 C HA -0.147 4.314 4.460 0.002 0.000 0.278 323 C C 2.429 177.382 174.990 -0.063 0.000 1.295 323 C CA 1.280 60.221 59.018 -0.128 0.000 1.738 323 C CB -1.201 26.460 27.740 -0.132 0.000 1.987 323 C HN 0.618 nan 8.230 nan 0.000 0.492 324 D N -0.780 119.609 120.400 -0.017 0.000 2.097 324 D HA -0.117 4.524 4.640 0.002 0.000 0.195 324 D C 1.766 178.099 176.300 0.055 0.000 0.989 324 D CA 1.613 55.622 54.000 0.015 0.000 0.827 324 D CB -0.755 40.068 40.800 0.037 0.000 0.966 324 D HN 0.742 nan 8.370 nan 0.000 0.456 325 Y N 1.216 121.523 120.300 0.012 0.000 2.097 325 Y HA -0.196 4.355 4.550 0.002 0.000 0.282 325 Y C 2.223 178.159 175.900 0.060 0.000 1.152 325 Y CA 1.541 59.691 58.100 0.083 0.000 1.136 325 Y CB -0.268 38.351 38.460 0.265 0.000 0.975 325 Y HN -0.095 nan 8.280 nan 0.000 0.498 326 I N 0.010 120.627 120.570 0.078 0.000 2.361 326 I HA -0.238 3.933 4.170 0.002 0.000 0.251 326 I C 2.283 178.342 176.117 -0.097 0.000 1.133 326 I CA 1.517 62.808 61.300 -0.015 0.000 1.413 326 I CB -0.378 37.625 38.000 0.004 0.000 1.073 326 I HN 0.267 nan 8.210 nan 0.000 0.424 327 E N 1.069 121.214 120.200 -0.093 0.000 2.031 327 E HA -0.240 4.111 4.350 0.002 0.000 0.193 327 E C 2.160 178.701 176.600 -0.099 0.000 0.994 327 E CA 1.538 57.886 56.400 -0.088 0.000 0.800 327 E CB -0.081 29.576 29.700 -0.072 0.000 0.752 327 E HN 0.382 nan 8.360 nan 0.000 0.447 328 Q N 0.180 119.905 119.800 -0.126 0.000 1.998 328 Q HA -0.239 4.102 4.340 0.002 0.000 0.209 328 Q C 2.252 178.162 176.000 -0.149 0.000 1.002 328 Q CA 2.048 57.770 55.803 -0.136 0.000 0.858 328 Q CB -0.289 28.347 28.738 -0.171 0.000 0.932 328 Q HN 0.240 nan 8.270 nan 0.000 0.416 329 K N 0.719 120.979 120.400 -0.233 0.000 2.074 329 K HA -0.173 4.148 4.320 0.002 0.000 0.209 329 K C 2.103 178.650 176.600 -0.089 0.000 1.048 329 K CA 0.873 57.055 56.287 -0.174 0.000 0.926 329 K CB -0.283 32.094 32.500 -0.204 0.000 0.713 329 K HN 0.121 nan 8.250 nan 0.000 0.444 330 K N 1.162 121.518 120.400 -0.072 0.000 2.063 330 K HA -0.194 4.127 4.320 0.002 0.000 0.208 330 K C 2.114 178.688 176.600 -0.043 0.000 1.048 330 K CA 1.419 57.683 56.287 -0.039 0.000 0.928 330 K CB 0.103 32.580 32.500 -0.038 0.000 0.713 330 K HN 0.110 nan 8.250 nan 0.000 0.442 331 Q N 0.606 120.375 119.800 -0.052 0.000 2.061 331 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 331 Q C 2.297 178.280 176.000 -0.028 0.000 0.984 331 Q CA 1.413 57.190 55.803 -0.044 0.000 0.846 331 Q CB -0.514 28.196 28.738 -0.048 0.000 0.902 331 Q HN 0.345 nan 8.270 nan 0.000 0.421 332 I N 0.638 121.196 120.570 -0.020 0.000 2.163 332 I HA -0.302 3.869 4.170 0.002 0.000 0.243 332 I C 2.344 178.528 176.117 0.112 0.000 1.085 332 I CA 1.088 62.415 61.300 0.045 0.000 1.347 332 I CB -0.538 37.474 38.000 0.020 0.000 1.044 332 I HN 0.104 nan 8.210 nan 0.000 0.408 333 L N -0.365 120.860 121.223 0.003 0.000 2.012 333 L HA -0.242 4.099 4.340 0.002 0.000 0.210 333 L C 2.549 179.425 176.870 0.011 0.000 1.073 333 L CA 1.452 56.273 54.840 -0.031 0.000 0.748 333 L CB -0.934 41.054 42.059 -0.117 0.000 0.891 333 L HN 0.269 nan 8.230 nan 0.000 0.431 334 L N 0.016 121.232 121.223 -0.011 0.000 1.989 334 L HA -0.241 4.099 4.340 0.002 0.000 0.211 334 L C 2.752 179.598 176.870 -0.040 0.000 1.071 334 L CA 1.383 56.208 54.840 -0.024 0.000 0.749 334 L CB -0.792 41.247 42.059 -0.034 0.000 0.890 334 L HN 0.289 nan 8.230 nan 0.000 0.431 335 K N 0.113 120.474 120.400 -0.064 0.000 2.362 335 K HA -0.216 4.105 4.320 0.002 0.000 0.202 335 K C 1.260 177.680 176.600 -0.300 0.000 1.045 335 K CA 1.630 57.812 56.287 -0.175 0.000 0.936 335 K CB -0.111 32.260 32.500 -0.215 0.000 0.747 335 K HN 0.498 nan 8.250 nan 0.000 0.467 336 H N -1.962 117.069 119.070 -0.065 0.000 2.586 336 H HA 0.188 4.745 4.556 0.002 0.000 0.273 336 H C 0.873 176.164 175.328 -0.061 0.000 0.997 336 H CA 0.616 56.625 56.048 -0.065 0.000 1.177 336 H CB 1.085 30.800 29.762 -0.079 0.000 1.471 336 H HN 0.431 nan 8.280 nan 0.000 0.538 337 G N 0.726 109.533 108.800 0.011 0.000 2.159 337 G HA2 -0.242 3.719 3.960 0.002 0.000 0.227 337 G HA3 -0.242 3.719 3.960 0.002 0.000 0.227 337 G C 0.093 174.989 174.900 -0.006 0.000 0.986 337 G CA -0.178 44.918 45.100 -0.007 0.000 0.651 337 G HN 0.281 nan 8.290 nan 0.000 0.523 338 I N 1.954 122.520 120.570 -0.005 0.000 2.452 338 I HA 0.460 4.631 4.170 0.002 0.000 0.287 338 I C 1.237 177.344 176.117 -0.016 0.000 1.079 338 I CA -0.061 61.229 61.300 -0.016 0.000 1.387 338 I CB 1.281 39.258 38.000 -0.038 0.000 1.404 338 I HN 0.322 nan 8.210 nan 0.000 0.522 339 A N 5.599 128.411 122.820 -0.013 0.000 2.524 339 A HA 0.012 4.333 4.320 0.002 0.000 0.250 339 A C 1.295 178.867 177.584 -0.020 0.000 1.078 339 A CA -0.170 51.859 52.037 -0.014 0.000 0.761 339 A CB 0.330 19.325 19.000 -0.008 0.000 1.012 339 A HN 0.907 nan 8.150 nan 0.000 0.500 340 Q N 1.650 121.436 119.800 -0.024 0.000 2.217 340 Q HA -0.312 4.029 4.340 0.002 0.000 0.209 340 Q C 1.510 177.481 176.000 -0.049 0.000 0.988 340 Q CA 2.513 58.298 55.803 -0.031 0.000 0.878 340 Q CB -0.144 28.576 28.738 -0.031 0.000 0.909 340 Q HN 0.918 nan 8.270 nan 0.000 0.424 341 Q N 0.074 119.847 119.800 -0.046 0.000 2.234 341 Q HA -0.118 4.223 4.340 0.002 0.000 0.206 341 Q C 0.720 176.662 176.000 -0.095 0.000 0.980 341 Q CA 1.672 57.437 55.803 -0.064 0.000 0.869 341 Q CB -0.002 28.720 28.738 -0.027 0.000 0.912 341 Q HN 0.526 nan 8.270 nan 0.000 0.436 342 N N -0.494 118.170 118.700 -0.060 0.000 2.314 342 N HA 0.197 4.938 4.740 0.002 0.000 0.200 342 N C -0.681 174.834 175.510 0.008 0.000 1.135 342 N CA -0.134 52.889 53.050 -0.046 0.000 0.835 342 N CB 0.580 39.049 38.487 -0.031 0.000 0.989 342 N HN 0.144 nan 8.380 nan 0.000 0.478 343 I N 1.120 121.670 120.570 -0.034 0.000 2.389 343 I HA 0.272 4.443 4.170 0.002 0.000 0.288 343 I C -0.965 175.142 176.117 -0.016 0.000 0.999 343 I CA -0.709 60.632 61.300 0.068 0.000 1.129 343 I CB 0.787 38.827 38.000 0.067 0.000 1.288 343 I HN -0.077 nan 8.210 nan 0.000 0.444 344 Y N 5.814 126.150 120.300 0.061 0.000 2.567 344 Y HA 0.607 5.157 4.550 0.001 0.000 0.333 344 Y C -0.138 175.839 175.900 0.127 0.000 1.106 344 Y CA -0.792 57.337 58.100 0.049 0.000 1.157 344 Y CB 1.737 40.160 38.460 -0.061 0.000 1.277 344 Y HN 0.423 nan 8.280 nan 0.000 0.490 345 F N -0.562 119.484 119.950 0.159 0.000 2.577 345 F HA 0.728 5.256 4.527 0.001 0.000 0.318 345 F C -1.419 174.419 175.800 0.065 0.000 1.065 345 F CA -1.040 57.016 58.000 0.093 0.000 0.929 345 F CB 1.755 40.790 39.000 0.058 0.000 1.237 345 F HN 0.292 nan 8.300 nan 0.000 0.468 346 D N 2.874 123.302 120.400 0.046 0.000 2.757 346 D HA 0.364 5.005 4.640 0.002 0.000 0.249 346 D C 0.782 177.092 176.300 0.018 0.000 1.168 346 D CA -0.525 53.414 54.000 -0.102 0.000 0.870 346 D CB 1.816 42.568 40.800 -0.080 0.000 1.411 346 D HN 0.705 nan 8.370 nan 0.000 0.525 347 I N 2.261 122.764 120.570 -0.111 0.000 2.423 347 I HA -0.083 4.088 4.170 0.002 0.000 0.254 347 I C 1.223 177.169 176.117 -0.286 0.000 1.151 347 I CA 1.036 62.224 61.300 -0.188 0.000 1.421 347 I CB -0.450 37.279 38.000 -0.452 0.000 1.079 347 I HN 0.760 nan 8.210 nan 0.000 0.431 348 G N 1.837 110.427 108.800 -0.350 0.000 2.462 348 G HA2 -0.274 3.687 3.960 0.002 0.000 0.283 348 G HA3 -0.274 3.687 3.960 0.002 0.000 0.283 348 G C -0.182 174.595 174.900 -0.205 0.000 1.043 348 G CA -0.527 44.453 45.100 -0.199 0.000 1.300 348 G HN 0.236 nan 8.290 nan 0.000 0.518 349 F N 0.640 120.626 119.950 0.059 0.000 2.484 349 F HA 0.503 5.031 4.527 0.002 0.000 0.360 349 F C 1.379 177.201 175.800 0.038 0.000 1.101 349 F CA 1.153 59.186 58.000 0.054 0.000 1.251 349 F CB 1.264 40.300 39.000 0.060 0.000 1.132 349 F HN 1.126 nan 8.300 nan 0.000 0.570 356 D N 0.454 120.893 120.400 0.066 0.000 2.423 356 D HA 0.124 4.764 4.640 0.002 0.000 0.212 356 D C 1.762 178.127 176.300 0.109 0.000 1.060 356 D CA 1.593 55.630 54.000 0.061 0.000 0.872 356 D CB 0.283 41.103 40.800 0.035 0.000 1.012 356 D HN 0.618 nan 8.370 nan 0.000 0.503 357 T N -2.051 112.588 114.554 0.141 0.000 3.043 357 T HA 0.233 4.583 4.350 0.002 0.000 0.263 357 T C 2.030 176.881 174.700 0.252 0.000 1.094 357 T CA 0.826 63.069 62.100 0.238 0.000 1.127 357 T CB -0.068 68.931 68.868 0.218 0.000 0.905 357 T HN 0.048 nan 8.240 nan 0.000 0.490 358 A N 2.908 125.858 122.820 0.217 0.000 1.865 358 A HA -0.146 4.175 4.320 0.002 0.000 0.217 358 A C 2.545 180.258 177.584 0.215 0.000 1.191 358 A CA 1.291 53.507 52.037 0.297 0.000 0.623 358 A CB -0.532 18.605 19.000 0.228 0.000 0.826 358 A HN 0.310 nan 8.150 nan 0.000 0.444 359 R N -1.353 119.214 120.500 0.112 0.000 2.103 359 R HA -0.206 4.135 4.340 0.002 0.000 0.242 359 R C 2.036 178.430 176.300 0.157 0.000 1.142 359 R CA 1.966 58.118 56.100 0.086 0.000 0.960 359 R CB -1.437 28.905 30.300 0.070 0.000 0.858 359 R HN 0.827 nan 8.270 nan 0.000 0.439 360 Y N 0.859 121.200 120.300 0.069 0.000 2.314 360 Y HA -0.035 4.515 4.550 0.001 0.000 0.293 360 Y C 2.076 178.023 175.900 0.079 0.000 1.129 360 Y CA 1.068 59.203 58.100 0.060 0.000 1.201 360 Y CB -0.034 38.454 38.460 0.045 0.000 0.999 360 Y HN -0.080 nan 8.280 nan 0.000 0.541 361 L N -0.484 120.699 121.223 -0.067 0.000 2.240 361 L HA -0.141 4.200 4.340 0.002 0.000 0.211 361 L C 2.119 178.993 176.870 0.006 0.000 1.106 361 L CA 0.264 55.027 54.840 -0.128 0.000 0.793 361 L CB -0.341 41.717 42.059 -0.003 0.000 0.927 361 L HN 0.311 nan 8.230 nan 0.000 0.446 362 L N 0.225 121.524 121.223 0.128 0.000 2.109 362 L HA -0.147 4.194 4.340 0.002 0.000 0.207 362 L C 2.273 179.173 176.870 0.051 0.000 1.086 362 L CA 1.715 56.644 54.840 0.149 0.000 0.760 362 L CB -0.436 41.705 42.059 0.138 0.000 0.910 362 L HN 0.213 nan 8.230 nan 0.000 0.437 363 E N -0.661 119.552 120.200 0.020 0.000 2.333 363 E HA -0.116 4.235 4.350 0.002 0.000 0.198 363 E C 0.572 177.161 176.600 -0.019 0.000 1.007 363 E CA 0.886 57.294 56.400 0.013 0.000 0.845 363 E CB -0.115 29.616 29.700 0.052 0.000 0.766 363 E HN 0.538 nan 8.360 nan 0.000 0.507 364 N N 0.386 119.042 118.700 -0.073 0.000 2.282 364 N HA 0.062 4.803 4.740 0.002 0.000 0.240 364 N C 0.933 176.428 175.510 -0.026 0.000 1.182 364 N CA 0.008 53.009 53.050 -0.081 0.000 0.874 364 N CB 0.706 39.075 38.487 -0.196 0.000 1.126 364 N HN 0.094 nan 8.380 nan 0.000 0.516 365 I N 1.352 121.940 120.570 0.030 0.000 2.226 365 I HA -0.190 3.981 4.170 0.002 0.000 0.245 365 I C 1.791 177.986 176.117 0.129 0.000 1.100 365 I CA 1.197 62.563 61.300 0.109 0.000 1.374 365 I CB 0.027 38.094 38.000 0.112 0.000 1.057 365 I HN 0.001 nan 8.210 nan 0.000 0.413 366 I N 0.598 121.212 120.570 0.074 0.000 2.163 366 I HA -0.283 3.888 4.170 0.002 0.000 0.243 366 I C 2.462 178.606 176.117 0.044 0.000 1.085 366 I CA 1.532 62.872 61.300 0.066 0.000 1.347 366 I CB -1.634 36.390 38.000 0.040 0.000 1.044 366 I HN 0.372 nan 8.210 nan 0.000 0.408 367 E N 0.836 121.044 120.200 0.014 0.000 2.070 367 E HA -0.229 4.122 4.350 0.002 0.000 0.197 367 E C 2.321 178.898 176.600 -0.039 0.000 1.004 367 E CA 1.391 57.783 56.400 -0.013 0.000 0.805 367 E CB -0.202 29.482 29.700 -0.026 0.000 0.744 367 E HN 0.467 nan 8.360 nan 0.000 0.451 368 I N 1.279 121.819 120.570 -0.050 0.000 2.208 368 I HA -0.319 3.852 4.170 0.002 0.000 0.245 368 I C 2.633 178.629 176.117 -0.201 0.000 1.097 368 I CA 1.249 62.461 61.300 -0.148 0.000 1.363 368 I CB -0.325 37.581 38.000 -0.157 0.000 1.051 368 I HN 0.069 nan 8.210 nan 0.000 0.413 369 K N 1.472 121.875 120.400 0.004 0.000 2.009 369 K HA -0.205 4.116 4.320 0.002 0.000 0.210 369 K C 2.356 178.955 176.600 -0.002 0.000 1.049 369 K CA 1.576 57.922 56.287 0.099 0.000 0.929 369 K CB -0.103 32.536 32.500 0.232 0.000 0.714 369 K HN 0.195 nan 8.250 nan 0.000 0.440 370 R N -0.073 120.424 120.500 -0.004 0.000 2.081 370 R HA -0.047 4.294 4.340 0.002 0.000 0.235 370 R C 2.458 178.731 176.300 -0.045 0.000 1.131 370 R CA 1.176 57.266 56.100 -0.017 0.000 0.960 370 R CB -0.223 30.072 30.300 -0.009 0.000 0.856 370 R HN 0.167 nan 8.270 nan 0.000 0.436 371 R N 0.871 121.329 120.500 -0.070 0.000 2.096 371 R HA -0.051 4.290 4.340 0.002 0.000 0.235 371 R C 2.261 178.497 176.300 -0.106 0.000 1.127 371 R CA 1.141 57.191 56.100 -0.083 0.000 0.968 371 R CB -0.659 29.584 30.300 -0.094 0.000 0.861 371 R HN 0.300 nan 8.270 nan 0.000 0.440 372 L N 0.217 121.346 121.223 -0.157 0.000 2.270 372 L HA 0.031 4.372 4.340 0.002 0.000 0.210 372 L C 0.356 177.166 176.870 -0.101 0.000 1.104 372 L CA 0.356 55.092 54.840 -0.174 0.000 0.804 372 L CB -0.259 41.600 42.059 -0.334 0.000 0.937 372 L HN 0.224 nan 8.230 nan 0.000 0.450 373 E N 0.594 120.752 120.200 -0.069 0.000 2.416 373 E HA -0.194 4.157 4.350 0.002 0.000 0.249 373 E C -0.766 175.820 176.600 -0.024 0.000 1.124 373 E CA 0.103 56.481 56.400 -0.037 0.000 0.732 373 E CB -1.251 28.426 29.700 -0.038 0.000 1.286 373 E HN 0.361 nan 8.360 nan 0.000 0.394 374 L N 0.233 121.464 121.223 0.013 0.000 2.401 374 L HA 0.449 4.790 4.340 0.002 0.000 0.266 374 L C 0.401 177.376 176.870 0.174 0.000 0.991 374 L CA -1.053 53.830 54.840 0.072 0.000 0.818 374 L CB 1.838 43.988 42.059 0.152 0.000 1.321 374 L HN -0.091 nan 8.230 nan 0.000 0.413 375 K N 1.383 121.751 120.400 -0.053 0.000 2.380 375 K HA 0.462 4.783 4.320 0.002 0.000 0.267 375 K C -0.157 176.431 176.600 -0.021 0.000 0.990 375 K CA -0.221 56.007 56.287 -0.099 0.000 0.946 375 K CB 0.845 33.067 32.500 -0.464 0.000 0.937 375 K HN 0.652 nan 8.250 nan 0.000 0.491 376 A N 2.597 125.367 122.820 -0.084 0.000 2.288 376 A HA 0.418 4.739 4.320 0.002 0.000 0.320 376 A C -1.200 176.248 177.584 -0.227 0.000 1.217 376 A CA -0.710 51.019 52.037 -0.514 0.000 0.840 376 A CB 0.606 19.392 19.000 -0.355 0.000 1.179 376 A HN 0.477 nan 8.150 nan 0.000 0.504 377 L N 3.832 124.859 121.223 -0.325 0.000 2.313 377 L HA 0.730 5.071 4.340 0.002 0.000 0.283 377 L C -1.129 175.644 176.870 -0.163 0.000 1.013 377 L CA -0.596 54.147 54.840 -0.161 0.000 0.816 377 L CB 1.309 43.275 42.059 -0.155 0.000 1.236 377 L HN 0.327 nan 8.230 nan 0.000 0.419 378 V N 4.578 124.469 119.914 -0.039 0.000 2.384 378 V HA 0.704 4.825 4.120 0.002 0.000 0.287 378 V C 0.666 176.876 176.094 0.195 0.000 1.020 378 V CA -0.275 62.076 62.300 0.085 0.000 0.850 378 V CB 1.391 33.295 31.823 0.134 0.000 0.987 378 V HN 0.973 nan 8.190 nan 0.000 0.436 379 G N 3.462 112.392 108.800 0.217 0.000 2.547 379 G HA2 0.457 4.418 3.960 0.002 0.000 0.327 379 G HA3 0.457 4.418 3.960 0.002 0.000 0.327 379 G C 0.386 175.508 174.900 0.371 0.000 1.118 379 G CA -0.240 44.981 45.100 0.201 0.000 1.022 379 G HN 0.953 nan 8.290 nan 0.000 0.464 380 H N 0.080 119.236 119.070 0.143 0.000 2.986 380 H HA 0.220 4.777 4.556 0.002 0.000 0.267 380 H C 0.716 176.065 175.328 0.035 0.000 1.072 380 H CA -0.136 55.942 56.048 0.050 0.000 1.202 380 H CB 0.059 29.794 29.762 -0.045 0.000 1.535 380 H HN 0.342 nan 8.280 nan 0.000 0.522 381 S N 1.747 117.226 115.700 -0.368 0.000 2.544 381 S HA 0.049 4.520 4.470 0.002 0.000 0.290 381 S C 0.647 175.263 174.600 0.026 0.000 1.276 381 S CA -0.047 58.038 58.200 -0.192 0.000 1.075 381 S CB -0.194 62.996 63.200 -0.016 0.000 0.849 381 S HN 0.623 nan 8.310 nan 0.000 0.494 382 R N 1.606 122.086 120.500 -0.034 0.000 3.758 382 R HA -0.153 4.188 4.340 0.002 0.000 0.299 382 R C -0.748 175.530 176.300 -0.037 0.000 1.182 382 R CA 1.015 57.073 56.100 -0.070 0.000 0.809 382 R CB -1.508 28.667 30.300 -0.209 0.000 1.249 382 R HN 0.590 nan 8.270 nan 0.000 0.497 383 K N 0.214 120.605 120.400 -0.016 0.000 2.354 383 K HA 0.176 4.497 4.320 0.002 0.000 0.257 383 K C -1.930 174.650 176.600 -0.033 0.000 1.062 383 K CA -1.977 54.306 56.287 -0.007 0.000 0.971 383 K CB 1.553 34.064 32.500 0.019 0.000 1.305 383 K HN -0.223 nan 8.250 nan 0.000 0.449 384 P HA -0.323 nan 4.420 nan 0.000 0.217 384 P C 1.390 178.668 177.300 -0.037 0.000 1.158 384 P CA 1.659 64.742 63.100 -0.028 0.000 0.887 384 P CB 0.166 31.856 31.700 -0.018 0.000 0.792 385 S N -1.122 114.560 115.700 -0.030 0.000 2.407 385 S HA -0.173 4.298 4.470 0.002 0.000 0.235 385 S C 1.737 176.281 174.600 -0.092 0.000 1.036 385 S CA 1.997 60.177 58.200 -0.032 0.000 1.013 385 S CB -1.791 61.416 63.200 0.011 0.000 0.820 385 S HN 0.195 nan 8.310 nan 0.000 0.476 386 V N -2.055 117.755 119.914 -0.174 0.000 3.661 386 V HA 0.440 4.561 4.120 0.002 0.000 0.271 386 V C 1.480 177.486 176.094 -0.148 0.000 1.315 386 V CA 0.050 62.189 62.300 -0.267 0.000 1.072 386 V CB -0.678 30.772 31.823 -0.621 0.000 0.830 386 V HN 0.435 nan 8.190 nan 0.000 0.443 387 L N 1.819 122.990 121.223 -0.086 0.000 2.628 387 L HA 0.556 4.897 4.340 0.002 0.000 0.229 387 L C 1.675 178.525 176.870 -0.033 0.000 1.137 387 L CA 0.520 55.335 54.840 -0.041 0.000 0.909 387 L CB -0.350 41.698 42.059 -0.019 0.000 1.137 387 L HN 0.519 nan 8.230 nan 0.000 0.470 388 G N 1.137 109.915 108.800 -0.038 0.000 2.366 388 G HA2 -0.260 3.701 3.960 0.002 0.000 0.299 388 G HA3 -0.260 3.701 3.960 0.002 0.000 0.299 388 G C -0.429 174.460 174.900 -0.018 0.000 1.020 388 G CA 0.299 45.385 45.100 -0.024 0.000 1.026 388 G HN 0.166 nan 8.290 nan 0.000 0.512 392 D N 2.063 122.455 120.400 -0.013 0.000 2.434 392 D HA 0.205 4.846 4.640 0.002 0.000 0.275 392 D C -0.768 175.521 176.300 -0.019 0.000 1.172 392 D CA -0.058 53.932 54.000 -0.017 0.000 0.916 392 D CB 0.891 41.682 40.800 -0.015 0.000 1.041 392 D HN 0.279 nan 8.370 nan 0.000 0.501 393 S N 1.970 117.656 115.700 -0.022 0.000 2.610 393 S HA 0.267 4.738 4.470 0.002 0.000 0.273 393 S C 0.477 175.061 174.600 -0.027 0.000 1.274 393 S CA -1.005 57.181 58.200 -0.022 0.000 1.023 393 S CB 0.701 63.888 63.200 -0.022 0.000 0.962 393 S HN 0.527 nan 8.310 nan 0.000 0.523 394 N N 1.741 120.426 118.700 -0.024 0.000 2.395 394 N HA -0.046 4.695 4.740 0.002 0.000 0.246 394 N C 0.802 176.292 175.510 -0.033 0.000 1.246 394 N CA -0.492 52.541 53.050 -0.027 0.000 0.879 394 N CB 0.149 38.623 38.487 -0.021 0.000 1.098 394 N HN 0.405 nan 8.380 nan 0.000 0.444 395 L N 1.983 123.183 121.223 -0.039 0.000 1.997 395 L HA -0.235 4.106 4.340 0.002 0.000 0.216 395 L C 2.463 179.309 176.870 -0.042 0.000 1.074 395 L CA 2.460 57.269 54.840 -0.050 0.000 0.763 395 L CB -1.432 40.595 42.059 -0.052 0.000 0.890 395 L HN 0.812 nan 8.230 nan 0.000 0.434 396 A N -2.163 120.639 122.820 -0.030 0.000 1.917 396 A HA -0.276 4.045 4.320 0.002 0.000 0.219 396 A C 2.297 179.869 177.584 -0.020 0.000 1.182 396 A CA 2.545 54.569 52.037 -0.022 0.000 0.633 396 A CB -1.208 17.783 19.000 -0.016 0.000 0.819 396 A HN 0.533 nan 8.150 nan 0.000 0.448 397 T N 0.245 114.787 114.554 -0.021 0.000 2.708 397 T HA -0.090 4.261 4.350 0.002 0.000 0.266 397 T C 1.824 176.512 174.700 -0.020 0.000 1.037 397 T CA 1.537 63.626 62.100 -0.018 0.000 1.146 397 T CB -0.388 68.470 68.868 -0.018 0.000 0.865 397 T HN 0.381 nan 8.240 nan 0.000 0.435 398 L N 0.827 122.032 121.223 -0.030 0.000 2.017 398 L HA -0.128 4.213 4.340 0.002 0.000 0.208 398 L C 2.567 179.421 176.870 -0.028 0.000 1.073 398 L CA 1.265 56.084 54.840 -0.035 0.000 0.745 398 L CB -0.526 41.498 42.059 -0.058 0.000 0.894 398 L HN 0.161 nan 8.230 nan 0.000 0.432 399 D N -0.470 119.911 120.400 -0.032 0.000 2.117 399 D HA -0.184 4.457 4.640 0.002 0.000 0.197 399 D C 2.242 178.541 176.300 -0.002 0.000 0.987 399 D CA 1.012 55.001 54.000 -0.019 0.000 0.829 399 D CB -0.105 40.682 40.800 -0.020 0.000 0.961 399 D HN 0.192 nan 8.370 nan 0.000 0.460 400 R N 0.688 121.186 120.500 -0.003 0.000 2.073 400 R HA -0.117 4.224 4.340 0.002 0.000 0.234 400 R C 2.195 178.502 176.300 0.012 0.000 1.134 400 R CA 1.532 57.634 56.100 0.004 0.000 0.952 400 R CB -0.198 30.102 30.300 -0.001 0.000 0.850 400 R HN 0.086 nan 8.270 nan 0.000 0.433 401 A N -0.133 122.692 122.820 0.008 0.000 1.917 401 A HA -0.183 4.138 4.320 0.002 0.000 0.219 401 A C 2.194 179.804 177.584 0.044 0.000 1.182 401 A CA 2.198 54.245 52.037 0.016 0.000 0.633 401 A CB -0.982 18.021 19.000 0.005 0.000 0.819 401 A HN 0.474 nan 8.150 nan 0.000 0.448 402 T N -1.033 113.549 114.554 0.046 0.000 2.708 402 T HA -0.143 4.208 4.350 0.002 0.000 0.266 402 T C 2.065 176.843 174.700 0.129 0.000 1.037 402 T CA 1.565 63.718 62.100 0.088 0.000 1.146 402 T CB -0.220 68.640 68.868 -0.012 0.000 0.865 402 T HN 0.585 nan 8.240 nan 0.000 0.435 403 R N 0.994 121.535 120.500 0.067 0.000 2.096 403 R HA -0.134 4.207 4.340 0.002 0.000 0.240 403 R C 2.359 178.694 176.300 0.060 0.000 1.139 403 R CA 1.762 57.898 56.100 0.060 0.000 0.952 403 R CB -0.128 30.190 30.300 0.031 0.000 0.854 403 R HN 0.493 nan 8.270 nan 0.000 0.436 404 E N 0.082 120.308 120.200 0.043 0.000 2.023 404 E HA -0.246 4.105 4.350 0.002 0.000 0.196 404 E C 1.958 178.569 176.600 0.019 0.000 1.003 404 E CA 1.488 57.903 56.400 0.025 0.000 0.809 404 E CB -0.251 29.458 29.700 0.015 0.000 0.755 404 E HN 0.215 nan 8.360 nan 0.000 0.449 405 L N 1.130 122.369 121.223 0.027 0.000 2.131 405 L HA -0.146 4.195 4.340 0.002 0.000 0.210 405 L C 2.143 178.967 176.870 -0.077 0.000 1.092 405 L CA 1.613 56.429 54.840 -0.040 0.000 0.759 405 L CB -0.417 41.608 42.059 -0.057 0.000 0.903 405 L HN -0.066 nan 8.230 nan 0.000 0.435 406 S N -0.397 115.346 115.700 0.071 0.000 2.348 406 S HA -0.126 4.345 4.470 0.002 0.000 0.221 406 S C 1.891 176.504 174.600 0.021 0.000 1.033 406 S CA 0.983 59.234 58.200 0.086 0.000 1.010 406 S CB -0.279 63.029 63.200 0.181 0.000 0.891 406 S HN 0.424 nan 8.310 nan 0.000 0.442 407 R N 1.657 122.171 120.500 0.023 0.000 2.200 407 R HA -0.039 4.302 4.340 0.002 0.000 0.234 407 R C 2.084 178.382 176.300 -0.004 0.000 1.127 407 R CA 1.056 57.162 56.100 0.009 0.000 0.989 407 R CB -0.525 29.781 30.300 0.010 0.000 0.869 407 R HN 0.502 nan 8.270 nan 0.000 0.459 408 K N 0.673 121.063 120.400 -0.018 0.000 2.211 408 K HA 0.063 4.384 4.320 0.002 0.000 0.201 408 K C 1.982 178.560 176.600 -0.035 0.000 1.052 408 K CA 0.311 56.582 56.287 -0.026 0.000 0.973 408 K CB 0.164 32.644 32.500 -0.033 0.000 0.766 408 K HN 0.068 nan 8.250 nan 0.000 0.466 409 L N 1.038 122.226 121.223 -0.059 0.000 2.109 409 L HA -0.064 4.277 4.340 0.002 0.000 0.207 409 L C 1.971 178.829 176.870 -0.021 0.000 1.086 409 L CA 1.109 55.914 54.840 -0.058 0.000 0.760 409 L CB -0.271 41.720 42.059 -0.113 0.000 0.910 409 L HN 0.207 nan 8.230 nan 0.000 0.437 410 E N 0.431 120.625 120.200 -0.010 0.000 2.204 410 E HA -0.211 4.140 4.350 0.002 0.000 0.195 410 E C 1.924 178.527 176.600 0.005 0.000 0.990 410 E CA 0.886 57.288 56.400 0.004 0.000 0.821 410 E CB 0.025 29.729 29.700 0.008 0.000 0.750 410 E HN 0.412 nan 8.360 nan 0.000 0.477 411 K N 0.255 120.656 120.400 0.000 0.000 2.366 411 K HA 0.010 4.331 4.320 0.002 0.000 0.198 411 K C 1.437 178.041 176.600 0.006 0.000 1.044 411 K CA 0.512 56.801 56.287 0.003 0.000 0.973 411 K CB 0.236 32.736 32.500 0.001 0.000 0.767 411 K HN 0.142 nan 8.250 nan 0.000 0.475 412 L N 0.656 121.882 121.223 0.004 0.000 2.628 412 L HA 0.075 4.416 4.340 0.002 0.000 0.229 412 L C -0.510 176.369 176.870 0.015 0.000 1.137 412 L CA -0.121 54.725 54.840 0.009 0.000 0.909 412 L CB -0.143 41.919 42.059 0.007 0.000 1.137 412 L HN 0.177 nan 8.230 nan 0.000 0.470 413 D N 1.220 121.630 120.400 0.015 0.000 2.686 413 D HA -0.186 4.455 4.640 0.002 0.000 0.235 413 D C 0.316 176.631 176.300 0.025 0.000 1.160 413 D CA 0.566 54.580 54.000 0.022 0.000 0.645 413 D CB -0.685 40.130 40.800 0.025 0.000 1.039 413 D HN 0.135 nan 8.370 nan 0.000 0.423 414 I N 1.085 121.666 120.570 0.018 0.000 2.845 414 I HA -0.124 4.047 4.170 0.002 0.000 0.296 414 I C 1.820 177.957 176.117 0.033 0.000 1.216 414 I CA 0.603 61.913 61.300 0.017 0.000 1.438 414 I CB 0.271 38.272 38.000 0.001 0.000 1.342 414 I HN 0.012 nan 8.210 nan 0.000 0.577 415 D N 5.607 126.041 120.400 0.056 0.000 2.117 415 D HA 0.020 4.661 4.640 0.002 0.000 0.198 415 D C 0.236 176.589 176.300 0.089 0.000 0.982 415 D CA 1.364 55.430 54.000 0.110 0.000 0.828 415 D CB 0.151 41.085 40.800 0.222 0.000 0.967 415 D HN 0.422 nan 8.370 nan 0.000 0.464 416 I N 0.694 121.295 120.570 0.051 0.000 2.619 416 I HA 0.316 4.487 4.170 0.002 0.000 0.292 416 I C -0.961 175.160 176.117 0.006 0.000 1.100 416 I CA -1.045 60.256 61.300 0.001 0.000 1.043 416 I CB 2.582 40.539 38.000 -0.071 0.000 1.239 416 I HN -0.106 nan 8.210 nan 0.000 0.420 417 I N 2.137 122.722 120.570 0.025 0.000 2.474 417 I HA 0.643 4.814 4.170 0.002 0.000 0.294 417 I C -0.535 175.599 176.117 0.028 0.000 1.005 417 I CA -0.760 60.591 61.300 0.084 0.000 1.113 417 I CB 1.948 40.049 38.000 0.168 0.000 1.289 417 I HN 0.615 nan 8.210 nan 0.000 0.436 418 R N 5.987 126.495 120.500 0.013 0.000 2.275 418 R HA 0.686 5.027 4.340 0.002 0.000 0.326 418 R C -1.215 174.985 176.300 -0.167 0.000 0.973 418 R CA -0.482 55.567 56.100 -0.084 0.000 0.854 418 R CB 1.380 31.626 30.300 -0.089 0.000 1.156 418 R HN 0.773 nan 8.270 nan 0.000 0.487 419 V N 0.387 120.196 119.914 -0.176 0.000 3.001 419 V HA 0.414 4.535 4.120 0.002 0.000 0.314 419 V C 0.594 176.556 176.094 -0.219 0.000 1.099 419 V CA -0.769 61.414 62.300 -0.194 0.000 0.989 419 V CB 2.056 33.816 31.823 -0.104 0.000 1.040 419 V HN 0.772 nan 8.190 nan 0.000 0.434 420 H N 0.796 119.810 119.070 -0.092 0.000 2.465 420 H HA 0.302 4.859 4.556 0.001 0.000 0.289 420 H C 0.425 175.724 175.328 -0.048 0.000 1.022 420 H CA 0.900 56.908 56.048 -0.066 0.000 1.340 420 H CB 0.835 30.557 29.762 -0.066 0.000 1.437 420 H HN 0.598 nan 8.280 nan 0.000 0.539 421 K N 1.050 121.494 120.400 0.075 0.000 2.507 421 K HA 0.220 4.541 4.320 0.002 0.000 0.251 421 K C -0.391 176.218 176.600 0.014 0.000 0.943 421 K CA -0.587 55.722 56.287 0.036 0.000 0.794 421 K CB 2.024 34.543 32.500 0.033 0.000 1.188 421 K HN -0.168 nan 8.250 nan 0.000 0.428 422 I N 0.000 120.575 120.570 0.008 0.000 2.984 422 I HA 0.000 4.171 4.170 0.002 0.000 0.288 422 I CA 0.000 61.302 61.300 0.004 0.000 1.566 422 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 422 I HN 0.000 nan 8.210 nan 0.000 0.494