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 1rur_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGPE LVRPGTSVKI ScKASGYTFT NYWLGWVKQR PGHGFEWIGD DATA SEQUENCE IPGGVYTTNN EKFRGKAILT ADTSSSTAYM QLTSEDSAVY FcARAGGYYG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.519 176.600 -0.136 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 2 V N 3.831 123.552 119.914 -0.320 0.000 2.540 2 V HA 0.095 4.190 4.120 -0.041 0.000 0.297 2 V C 0.435 176.342 176.094 -0.312 0.000 1.024 2 V CA 0.576 62.602 62.300 -0.458 0.000 1.105 2 V CB 0.263 31.366 31.823 -1.200 0.000 0.938 2 V HN 0.587 nan 8.190 nan 0.000 0.482 3 Q N 5.008 124.732 119.800 -0.127 0.000 2.347 3 Q HA 0.653 4.968 4.340 -0.041 0.000 0.271 3 Q C -1.370 174.629 176.000 -0.001 0.000 1.064 3 Q CA -0.713 55.064 55.803 -0.042 0.000 0.800 3 Q CB 2.891 31.612 28.738 -0.028 0.000 1.304 3 Q HN 0.603 nan 8.270 nan 0.000 0.438 4 L N 2.692 123.932 121.223 0.028 0.000 2.345 4 L HA 0.426 4.742 4.340 -0.041 0.000 0.274 4 L C -0.732 176.154 176.870 0.028 0.000 0.999 4 L CA -0.745 54.109 54.840 0.023 0.000 0.849 4 L CB 1.287 43.354 42.059 0.013 0.000 1.220 4 L HN 0.442 nan 8.230 nan 0.000 0.422 5 E N 3.496 123.699 120.200 0.004 0.000 2.114 5 E HA 0.354 4.680 4.350 -0.041 0.000 0.266 5 E C -0.618 175.992 176.600 0.017 0.000 0.896 5 E CA -0.365 56.044 56.400 0.014 0.000 0.750 5 E CB 1.824 31.522 29.700 -0.003 0.000 1.121 5 E HN 0.474 nan 8.360 nan 0.000 0.413 6 E N 1.052 121.280 120.200 0.047 0.000 2.318 6 E HA 0.266 4.591 4.350 -0.041 0.000 0.265 6 E C 0.097 176.735 176.600 0.063 0.000 1.069 6 E CA -0.484 55.960 56.400 0.073 0.000 0.893 6 E CB 1.076 30.840 29.700 0.106 0.000 1.076 6 E HN 0.471 nan 8.360 nan 0.000 0.414 7 S N 0.424 116.171 115.700 0.079 0.000 2.600 7 S HA 0.322 4.767 4.470 -0.041 0.000 0.265 7 S C 0.599 175.225 174.600 0.044 0.000 1.325 7 S CA -0.653 57.581 58.200 0.057 0.000 1.002 7 S CB 1.070 64.311 63.200 0.068 0.000 0.921 7 S HN 0.584 nan 8.310 nan 0.000 0.554 8 G N 0.339 109.153 108.800 0.023 0.000 2.616 8 G HA2 0.509 4.445 3.960 -0.041 0.000 0.268 8 G HA3 0.509 4.445 3.960 -0.041 0.000 0.268 8 G C -2.773 172.128 174.900 0.001 0.000 1.213 8 G CA -1.629 43.475 45.100 0.006 0.000 0.926 8 G HN 0.613 nan 8.290 nan 0.000 0.523 9 P HA 0.149 nan 4.420 nan 0.000 0.266 9 P C -0.582 176.703 177.300 -0.026 0.000 1.195 9 P CA 0.317 63.402 63.100 -0.025 0.000 0.768 9 P CB 0.743 32.410 31.700 -0.055 0.000 0.838 10 E N 1.872 122.064 120.200 -0.014 0.000 2.222 10 E HA 0.408 4.733 4.350 -0.041 0.000 0.267 10 E C -0.931 175.664 176.600 -0.009 0.000 0.884 10 E CA -0.940 55.453 56.400 -0.010 0.000 0.764 10 E CB 2.407 32.106 29.700 -0.002 0.000 1.169 10 E HN 0.251 nan 8.360 nan 0.000 0.413 11 L N 3.679 124.898 121.223 -0.007 0.000 2.319 11 L HA 0.412 4.728 4.340 -0.041 0.000 0.281 11 L C -0.982 175.913 176.870 0.040 0.000 1.005 11 L CA -0.749 54.102 54.840 0.018 0.000 0.828 11 L CB 1.331 43.396 42.059 0.011 0.000 1.227 11 L HN 0.357 nan 8.230 nan 0.000 0.415 12 V N 2.104 122.051 119.914 0.055 0.000 3.007 12 V HA 0.682 4.777 4.120 -0.041 0.000 0.311 12 V C -0.156 175.976 176.094 0.064 0.000 1.120 12 V CA -1.071 61.257 62.300 0.047 0.000 0.980 12 V CB 1.825 33.662 31.823 0.023 0.000 1.033 12 V HN 0.739 nan 8.190 nan 0.000 0.429 13 R N 2.629 123.160 120.500 0.050 0.000 2.490 13 R HA 0.460 4.775 4.340 -0.041 0.000 0.278 13 R C -2.447 173.877 176.300 0.040 0.000 1.069 13 R CA -1.645 54.485 56.100 0.050 0.000 1.080 13 R CB 0.922 31.244 30.300 0.038 0.000 1.030 13 R HN 0.603 nan 8.270 nan 0.000 0.491 14 P HA -0.074 nan 4.420 nan 0.000 0.267 14 P C 0.506 177.819 177.300 0.021 0.000 1.200 14 P CA 0.596 63.716 63.100 0.033 0.000 0.772 14 P CB 0.661 32.381 31.700 0.032 0.000 0.855 15 G N 0.865 109.675 108.800 0.017 0.000 2.225 15 G HA2 -0.235 3.701 3.960 -0.041 0.000 0.254 15 G HA3 -0.235 3.701 3.960 -0.041 0.000 0.254 15 G C 0.442 175.345 174.900 0.004 0.000 0.988 15 G CA 0.626 45.732 45.100 0.009 0.000 0.625 15 G HN 0.906 nan 8.290 nan 0.000 0.527 16 T N -1.599 112.958 114.554 0.005 0.000 2.867 16 T HA 0.740 5.065 4.350 -0.041 0.000 0.286 16 T C 0.347 175.040 174.700 -0.013 0.000 1.022 16 T CA 0.480 62.578 62.100 -0.003 0.000 0.933 16 T CB 1.863 70.731 68.868 -0.001 0.000 1.280 16 T HN 0.608 nan 8.240 nan 0.000 0.566 17 S N -0.749 114.937 115.700 -0.024 0.000 2.566 17 S HA 0.750 5.196 4.470 -0.041 0.000 0.298 17 S C -1.133 173.436 174.600 -0.052 0.000 1.083 17 S CA -0.769 57.406 58.200 -0.042 0.000 0.978 17 S CB 1.754 64.925 63.200 -0.049 0.000 1.073 17 S HN 0.838 nan 8.310 nan 0.000 0.491 18 V N 1.790 121.658 119.914 -0.077 0.000 2.925 18 V HA 0.695 4.791 4.120 -0.041 0.000 0.311 18 V C -1.462 174.560 176.094 -0.119 0.000 1.104 18 V CA -0.724 61.526 62.300 -0.085 0.000 0.954 18 V CB 2.024 33.799 31.823 -0.080 0.000 1.022 18 V HN 0.846 nan 8.190 nan 0.000 0.427 19 K N 6.604 126.948 120.400 -0.093 0.000 2.502 19 K HA 0.618 4.913 4.320 -0.041 0.000 0.254 19 K C -0.832 175.751 176.600 -0.028 0.000 0.947 19 K CA -0.639 55.594 56.287 -0.090 0.000 0.834 19 K CB 1.381 33.828 32.500 -0.088 0.000 1.112 19 K HN 0.786 nan 8.250 nan 0.000 0.427 20 I N 0.432 120.960 120.570 -0.070 0.000 2.707 20 I HA 0.617 4.763 4.170 -0.041 0.000 0.309 20 I C -0.416 175.772 176.117 0.119 0.000 1.001 20 I CA -0.609 60.697 61.300 0.009 0.000 1.129 20 I CB 2.063 40.032 38.000 -0.051 0.000 1.308 20 I HN 0.588 nan 8.210 nan 0.000 0.466 21 S N 3.557 119.368 115.700 0.186 0.000 2.632 21 S HA 0.692 5.137 4.470 -0.041 0.000 0.289 21 S C -0.996 173.715 174.600 0.184 0.000 1.115 21 S CA -0.745 57.525 58.200 0.115 0.000 0.889 21 S CB 1.677 64.841 63.200 -0.060 0.000 1.116 21 S HN 1.001 nan 8.310 nan 0.000 0.486 22 c N 1.952 120.595 118.600 0.072 0.000 2.571 22 c HA 0.662 5.207 4.570 -0.041 0.000 0.343 22 c C -0.617 173.425 174.090 -0.081 0.000 1.082 22 c CA -0.489 55.845 56.329 0.009 0.000 1.339 22 c CB -0.202 42.254 42.510 -0.089 0.000 1.893 22 c HN 1.078 nan 8.230 nan 0.000 0.445 23 K N 4.520 124.864 120.400 -0.093 0.000 2.248 23 K HA 0.711 5.006 4.320 -0.041 0.000 0.281 23 K C -0.017 176.513 176.600 -0.117 0.000 1.054 23 K CA 0.003 56.201 56.287 -0.148 0.000 0.903 23 K CB 0.980 33.400 32.500 -0.133 0.000 1.077 23 K HN 0.853 nan 8.250 nan 0.000 0.474 24 A N 2.920 125.640 122.820 -0.166 0.000 2.312 24 A HA 0.656 4.952 4.320 -0.041 0.000 0.328 24 A C -0.811 176.638 177.584 -0.224 0.000 1.158 24 A CA -0.528 51.457 52.037 -0.087 0.000 0.821 24 A CB 1.068 20.142 19.000 0.124 0.000 1.170 24 A HN 0.827 nan 8.150 nan 0.000 0.490 25 S N -0.339 115.258 115.700 -0.172 0.000 2.596 25 S HA 0.744 5.190 4.470 -0.041 0.000 0.270 25 S C 0.335 174.846 174.600 -0.147 0.000 1.155 25 S CA 0.193 58.267 58.200 -0.209 0.000 0.827 25 S CB 1.154 64.271 63.200 -0.139 0.000 1.130 25 S HN 2.628 nan 8.310 nan 0.000 0.467 26 G N -0.078 108.639 108.800 -0.139 0.000 2.176 26 G HA2 -0.064 3.871 3.960 -0.041 0.000 0.232 26 G HA3 -0.064 3.871 3.960 -0.041 0.000 0.232 26 G C -0.291 174.632 174.900 0.038 0.000 0.986 26 G CA 0.768 45.836 45.100 -0.053 0.000 0.643 26 G HN 2.131 nan 8.290 nan 0.000 0.522 27 Y N -2.291 117.948 120.300 -0.100 0.000 2.725 27 Y HA 0.703 5.228 4.550 -0.041 0.000 0.333 27 Y C -0.081 175.841 175.900 0.038 0.000 1.242 27 Y CA -0.810 57.250 58.100 -0.068 0.000 1.059 27 Y CB 0.277 38.604 38.460 -0.223 0.000 1.306 27 Y HN 0.125 nan 8.280 nan 0.000 0.454 28 T N 3.523 118.210 114.554 0.222 0.000 2.775 28 T HA 0.066 4.392 4.350 -0.041 0.000 0.287 28 T C 0.563 175.386 174.700 0.204 0.000 0.909 28 T CA -0.027 62.163 62.100 0.149 0.000 1.081 28 T CB -0.366 68.612 68.868 0.184 0.000 0.891 28 T HN 0.610 nan 8.240 nan 0.000 0.544 29 F N 4.037 123.839 119.950 -0.246 0.000 2.115 29 F HA -0.237 4.266 4.527 -0.041 0.000 0.300 29 F C 2.531 178.361 175.800 0.049 0.000 1.092 29 F CA 2.227 60.102 58.000 -0.208 0.000 1.245 29 F CB -0.690 38.167 39.000 -0.238 0.000 0.995 29 F HN 0.599 nan 8.300 nan 0.000 0.481 30 T N -2.644 111.894 114.554 -0.026 0.000 3.118 30 T HA -0.048 4.278 4.350 -0.041 0.000 0.260 30 T C 1.422 176.024 174.700 -0.163 0.000 1.139 30 T CA 0.978 62.973 62.100 -0.175 0.000 1.085 30 T CB -0.458 68.358 68.868 -0.085 0.000 0.934 30 T HN 0.186 nan 8.240 nan 0.000 0.518 31 N N 0.288 118.981 118.700 -0.011 0.000 2.336 31 N HA 0.205 4.921 4.740 -0.041 0.000 0.189 31 N C -1.045 174.241 175.510 -0.374 0.000 1.113 31 N CA 0.111 53.070 53.050 -0.152 0.000 0.858 31 N CB 0.152 38.577 38.487 -0.104 0.000 0.970 31 N HN 0.518 nan 8.380 nan 0.000 0.471 32 Y N -1.451 118.792 120.300 -0.094 0.000 2.477 32 Y HA 0.342 4.868 4.550 -0.040 0.000 0.347 32 Y C -0.516 175.292 175.900 -0.153 0.000 0.981 32 Y CA -1.432 56.617 58.100 -0.084 0.000 1.033 32 Y CB 0.657 39.044 38.460 -0.122 0.000 1.245 32 Y HN -0.116 nan 8.280 nan 0.000 0.455 33 W N 3.535 124.849 121.300 0.024 0.000 2.181 33 W HA 0.507 5.143 4.660 -0.041 0.000 0.335 33 W C -0.747 175.749 176.519 -0.038 0.000 1.310 33 W CA -0.055 57.281 57.345 -0.015 0.000 1.226 33 W CB 0.318 29.767 29.460 -0.018 0.000 1.155 33 W HN 0.210 nan 8.180 nan 0.000 0.565 34 L N 2.940 124.273 121.223 0.182 0.000 2.346 34 L HA 0.795 5.111 4.340 -0.041 0.000 0.276 34 L C 0.610 177.517 176.870 0.062 0.000 1.006 34 L CA -0.663 54.193 54.840 0.026 0.000 0.817 34 L CB 1.465 43.502 42.059 -0.037 0.000 1.272 34 L HN 0.553 nan 8.230 nan 0.000 0.421 35 G N 1.000 109.741 108.800 -0.097 0.000 2.600 35 G HA2 0.658 4.593 3.960 -0.041 0.000 0.303 35 G HA3 0.658 4.593 3.960 -0.041 0.000 0.303 35 G C -2.346 172.430 174.900 -0.207 0.000 1.253 35 G CA -0.414 44.709 45.100 0.037 0.000 0.974 35 G HN 0.470 nan 8.290 nan 0.000 0.483 36 W N -0.038 121.281 121.300 0.032 0.000 2.883 36 W HA 0.572 5.206 4.660 -0.042 0.000 0.335 36 W C -0.267 176.294 176.519 0.070 0.000 1.083 36 W CA -0.774 56.596 57.345 0.042 0.000 1.233 36 W CB 2.294 31.737 29.460 -0.028 0.000 1.412 36 W HN 0.467 nan 8.180 nan 0.000 0.490 37 V N 0.147 120.352 119.914 0.485 0.000 2.962 37 V HA 0.689 4.784 4.120 -0.041 0.000 0.313 37 V C -0.982 175.422 176.094 0.517 0.000 1.099 37 V CA -1.605 60.989 62.300 0.491 0.000 0.971 37 V CB 1.894 34.066 31.823 0.582 0.000 1.028 37 V HN 0.531 nan 8.190 nan 0.000 0.430 38 K N 2.501 123.122 120.400 0.369 0.000 2.244 38 K HA 0.597 4.892 4.320 -0.041 0.000 0.260 38 K C -0.896 175.783 176.600 0.131 0.000 0.951 38 K CA -0.549 55.781 56.287 0.072 0.000 0.826 38 K CB 1.818 34.340 32.500 0.037 0.000 1.108 38 K HN 0.973 nan 8.250 nan 0.000 0.433 39 Q N 4.786 124.561 119.800 -0.042 0.000 2.337 39 Q HA 0.255 4.571 4.340 -0.041 0.000 0.264 39 Q C -1.139 174.763 176.000 -0.164 0.000 1.007 39 Q CA -0.746 54.986 55.803 -0.119 0.000 0.727 39 Q CB 1.149 29.795 28.738 -0.153 0.000 1.256 39 Q HN 0.559 nan 8.270 nan 0.000 0.467 40 R N 3.523 123.915 120.500 -0.180 0.000 2.539 40 R HA 0.291 4.607 4.340 -0.041 0.000 0.275 40 R C -2.299 173.955 176.300 -0.077 0.000 1.077 40 R CA -1.740 54.224 56.100 -0.227 0.000 1.097 40 R CB 0.193 30.178 30.300 -0.526 0.000 1.018 40 R HN 0.467 nan 8.270 nan 0.000 0.483 41 P HA -0.070 nan 4.420 nan 0.000 0.258 41 P C 0.541 177.979 177.300 0.230 0.000 1.187 41 P CA 1.149 64.301 63.100 0.086 0.000 0.767 41 P CB 0.327 32.081 31.700 0.090 0.000 0.770 42 G N 1.672 110.561 108.800 0.148 0.000 2.176 42 G HA2 -0.217 3.719 3.960 -0.041 0.000 0.253 42 G HA3 -0.217 3.719 3.960 -0.041 0.000 0.253 42 G C 0.175 175.095 174.900 0.032 0.000 0.979 42 G CA -0.045 45.111 45.100 0.092 0.000 0.641 42 G HN 0.591 nan 8.290 nan 0.000 0.530 43 H N -0.232 118.797 119.070 -0.069 0.000 2.748 43 H HA 0.686 5.217 4.556 -0.041 0.000 0.315 43 H C 1.280 176.509 175.328 -0.165 0.000 1.429 43 H CA 0.182 56.183 56.048 -0.079 0.000 1.444 43 H CB 0.274 30.006 29.762 -0.050 0.000 1.827 43 H HN 0.375 nan 8.280 nan 0.000 0.754 44 G N -0.543 108.269 108.800 0.019 0.000 2.504 44 G HA2 0.295 4.230 3.960 -0.041 0.000 0.257 44 G HA3 0.295 4.230 3.960 -0.041 0.000 0.257 44 G C -0.937 173.822 174.900 -0.236 0.000 1.451 44 G CA -0.318 44.723 45.100 -0.098 0.000 1.059 44 G HN 0.294 nan 8.290 nan 0.000 0.550 45 F N -0.328 119.702 119.950 0.134 0.000 2.450 45 F HA 0.468 4.970 4.527 -0.041 0.000 0.332 45 F C 0.513 176.438 175.800 0.208 0.000 1.093 45 F CA -0.465 57.638 58.000 0.172 0.000 1.003 45 F CB 2.161 41.258 39.000 0.162 0.000 1.151 45 F HN 0.248 nan 8.300 nan 0.000 0.474 46 E N 1.704 122.173 120.200 0.448 0.000 2.210 46 E HA 0.108 4.434 4.350 -0.041 0.000 0.266 46 E C -1.629 175.255 176.600 0.474 0.000 0.883 46 E CA -0.902 55.758 56.400 0.433 0.000 0.761 46 E CB 2.001 31.955 29.700 0.423 0.000 1.156 46 E HN 0.600 nan 8.360 nan 0.000 0.412 47 W N 4.912 126.376 121.300 0.273 0.000 2.272 47 W HA 0.265 4.900 4.660 -0.041 0.000 0.318 47 W C -0.169 176.437 176.519 0.145 0.000 1.255 47 W CA -0.074 57.393 57.345 0.204 0.000 1.200 47 W CB 0.439 29.994 29.460 0.157 0.000 1.170 47 W HN 0.617 nan 8.180 nan 0.000 0.549 48 I N 4.211 124.353 120.570 -0.713 0.000 2.947 48 I HA 0.423 4.568 4.170 -0.041 0.000 0.263 48 I C 1.276 176.619 176.117 -1.291 0.000 1.130 48 I CA 0.577 61.291 61.300 -0.976 0.000 1.448 48 I CB -0.233 37.321 38.000 -0.743 0.000 1.222 48 I HN 0.561 nan 8.210 nan 0.000 0.453 49 G N 0.036 107.981 108.800 -1.424 0.000 2.338 49 G HA2 0.290 4.226 3.960 -0.041 0.000 0.295 49 G HA3 0.290 4.226 3.960 -0.041 0.000 0.295 49 G C -2.346 172.562 174.900 0.012 0.000 1.461 49 G CA -0.636 43.958 45.100 -0.844 0.000 0.817 49 G HN -0.126 nan 8.290 nan 0.000 0.556 50 D N -0.400 120.230 120.400 0.384 0.000 2.457 50 D HA 0.774 5.390 4.640 -0.041 0.000 0.240 50 D C 0.107 176.743 176.300 0.560 0.000 1.041 50 D CA -0.251 54.057 54.000 0.512 0.000 0.861 50 D CB 2.742 43.835 40.800 0.488 0.000 1.394 50 D HN 0.527 nan 8.370 nan 0.000 0.473 51 I N 0.198 121.085 120.570 0.529 0.000 3.767 51 I HA 0.500 4.645 4.170 -0.041 0.000 0.276 51 I C -2.334 173.799 176.117 0.027 0.000 1.128 51 I CA -2.166 59.324 61.300 0.316 0.000 1.212 51 I CB 2.995 41.118 38.000 0.205 0.000 1.369 51 I HN 0.127 nan 8.210 nan 0.000 0.459 52 P HA 0.256 nan 4.420 nan 0.000 0.474 52 P C 0.398 177.467 177.300 -0.385 0.000 1.161 52 P CA 0.150 62.980 63.100 -0.449 0.000 1.921 52 P CB 1.051 32.283 31.700 -0.780 0.000 1.367 53 G N 0.027 108.563 108.800 -0.441 0.000 2.848 53 G HA2 0.092 4.028 3.960 -0.041 0.000 0.208 53 G HA3 0.092 4.028 3.960 -0.041 0.000 0.208 53 G C 1.158 175.764 174.900 -0.489 0.000 1.152 53 G CA 0.783 45.674 45.100 -0.350 0.000 0.789 53 G HN 0.304 nan 8.290 nan 0.000 0.531 54 G N 0.341 108.636 108.800 -0.841 0.000 2.658 54 G HA2 0.137 4.073 3.960 -0.041 0.000 0.217 54 G HA3 0.137 4.073 3.960 -0.041 0.000 0.217 54 G C 0.361 174.846 174.900 -0.692 0.000 1.319 54 G CA 0.345 44.513 45.100 -1.554 0.000 0.885 54 G HN 0.198 nan 8.290 nan 0.000 0.553 55 V N 1.502 121.157 119.914 -0.432 0.000 2.488 55 V HA 0.381 4.477 4.120 -0.041 0.000 0.277 55 V C -0.963 174.934 176.094 -0.327 0.000 1.046 55 V CA -0.463 61.578 62.300 -0.430 0.000 0.986 55 V CB 0.305 32.029 31.823 -0.163 0.000 0.989 55 V HN 0.280 nan 8.190 nan 0.000 0.475 56 Y N 2.319 122.554 120.300 -0.108 0.000 2.429 56 Y HA 0.710 5.236 4.550 -0.041 0.000 0.342 56 Y C 0.526 176.495 175.900 0.115 0.000 1.004 56 Y CA -1.383 56.717 58.100 -0.000 0.000 1.075 56 Y CB 1.907 40.376 38.460 0.015 0.000 1.214 56 Y HN 0.700 nan 8.280 nan 0.000 0.455 57 T N -1.782 113.003 114.554 0.385 0.000 2.906 57 T HA 0.757 5.083 4.350 -0.041 0.000 0.295 57 T C -0.516 174.423 174.700 0.399 0.000 1.061 57 T CA -0.910 61.429 62.100 0.399 0.000 1.000 57 T CB 1.794 70.804 68.868 0.237 0.000 1.103 57 T HN 0.711 nan 8.240 nan 0.000 0.486 58 T N 0.044 114.841 114.554 0.404 0.000 2.848 58 T HA 0.702 5.028 4.350 -0.041 0.000 0.285 58 T C -0.971 173.930 174.700 0.336 0.000 0.995 58 T CA -0.843 61.462 62.100 0.342 0.000 0.970 58 T CB 0.795 69.835 68.868 0.287 0.000 0.976 58 T HN 0.733 nan 8.240 nan 0.000 0.441 59 N N 2.152 121.012 118.700 0.267 0.000 2.240 59 N HA 0.428 5.144 4.740 -0.041 0.000 0.302 59 N C -1.189 174.378 175.510 0.094 0.000 1.106 59 N CA -0.999 52.071 53.050 0.033 0.000 0.778 59 N CB 1.388 39.905 38.487 0.049 0.000 1.431 59 N HN 0.664 nan 8.380 nan 0.000 0.479 60 N N 1.429 120.019 118.700 -0.185 0.000 2.401 60 N HA 0.023 4.739 4.740 -0.041 0.000 0.255 60 N C 0.190 175.833 175.510 0.220 0.000 1.110 60 N CA 0.173 53.329 53.050 0.177 0.000 0.949 60 N CB 0.614 39.230 38.487 0.216 0.000 1.110 60 N HN 0.491 nan 8.380 nan 0.000 0.490 61 E N 2.718 123.040 120.200 0.204 0.000 2.409 61 E HA -0.167 4.159 4.350 -0.041 0.000 0.198 61 E C 1.100 177.765 176.600 0.108 0.000 1.024 61 E CA 0.445 56.929 56.400 0.140 0.000 0.861 61 E CB 0.176 29.943 29.700 0.112 0.000 0.788 61 E HN 0.655 nan 8.360 nan 0.000 0.521 62 K N -0.051 120.416 120.400 0.111 0.000 2.209 62 K HA -0.101 4.194 4.320 -0.041 0.000 0.204 62 K C 0.744 177.220 176.600 -0.207 0.000 1.048 62 K CA 0.791 57.039 56.287 -0.064 0.000 0.940 62 K CB -0.002 32.426 32.500 -0.121 0.000 0.729 62 K HN 0.034 nan 8.250 nan 0.000 0.451 63 F N 1.149 121.107 119.950 0.014 0.000 2.639 63 F HA 0.193 4.695 4.527 -0.041 0.000 0.300 63 F C 0.611 176.403 175.800 -0.014 0.000 1.109 63 F CA -0.537 57.459 58.000 -0.006 0.000 1.335 63 F CB 0.156 39.136 39.000 -0.034 0.000 1.014 63 F HN -0.140 nan 8.300 nan 0.000 0.537 64 R N 1.062 121.635 120.500 0.121 0.000 2.504 64 R HA 0.148 4.463 4.340 -0.041 0.000 0.291 64 R C 1.206 177.539 176.300 0.055 0.000 0.974 64 R CA 1.378 57.525 56.100 0.077 0.000 1.077 64 R CB -0.061 30.273 30.300 0.057 0.000 0.926 64 R HN 0.602 nan 8.270 nan 0.000 0.407 65 G N 3.894 112.721 108.800 0.045 0.000 2.253 65 G HA2 -0.382 3.554 3.960 -0.041 0.000 0.251 65 G HA3 -0.382 3.554 3.960 -0.041 0.000 0.251 65 G C 0.778 175.695 174.900 0.028 0.000 0.998 65 G CA 0.711 45.828 45.100 0.028 0.000 0.621 65 G HN 0.661 nan 8.290 nan 0.000 0.524 66 K N 0.777 121.212 120.400 0.057 0.000 2.244 66 K HA 0.710 5.006 4.320 -0.041 0.000 0.200 66 K C 1.088 177.709 176.600 0.034 0.000 1.052 66 K CA 1.508 57.834 56.287 0.065 0.000 0.980 66 K CB 0.228 32.806 32.500 0.130 0.000 0.838 66 K HN 1.080 nan 8.250 nan 0.000 0.481 67 A N 1.012 123.850 122.820 0.030 0.000 2.342 67 A HA 0.688 4.984 4.320 -0.041 0.000 0.323 67 A C -1.354 176.171 177.584 -0.097 0.000 1.125 67 A CA -0.708 51.278 52.037 -0.085 0.000 0.785 67 A CB 0.692 19.589 19.000 -0.172 0.000 1.221 67 A HN 0.350 nan 8.150 nan 0.000 0.463 68 I N 2.162 122.647 120.570 -0.142 0.000 2.569 68 I HA 0.502 4.648 4.170 -0.041 0.000 0.290 68 I C -1.490 174.543 176.117 -0.141 0.000 1.088 68 I CA -0.642 60.594 61.300 -0.105 0.000 1.047 68 I CB 1.448 39.408 38.000 -0.067 0.000 1.237 68 I HN 0.600 nan 8.210 nan 0.000 0.421 69 L N 6.927 128.097 121.223 -0.088 0.000 2.309 69 L HA 0.688 5.004 4.340 -0.041 0.000 0.282 69 L C -0.164 176.734 176.870 0.046 0.000 1.036 69 L CA -0.427 54.384 54.840 -0.047 0.000 0.806 69 L CB 1.736 43.813 42.059 0.030 0.000 1.220 69 L HN 0.668 nan 8.230 nan 0.000 0.429 70 T N -0.317 114.304 114.554 0.112 0.000 2.865 70 T HA 0.887 5.213 4.350 -0.041 0.000 0.294 70 T C -0.829 174.029 174.700 0.264 0.000 1.119 70 T CA -0.857 61.335 62.100 0.153 0.000 1.007 70 T CB 2.444 71.381 68.868 0.114 0.000 1.225 70 T HN 0.722 nan 8.240 nan 0.000 0.515 71 A N 0.660 123.627 122.820 0.245 0.000 2.520 71 A HA 0.696 4.992 4.320 -0.041 0.000 0.298 71 A C -1.674 176.082 177.584 0.287 0.000 1.051 71 A CA -0.697 51.528 52.037 0.314 0.000 0.690 71 A CB 1.886 21.038 19.000 0.254 0.000 1.281 71 A HN 0.840 nan 8.150 nan 0.000 0.402 72 D N 1.733 122.315 120.400 0.304 0.000 2.460 72 D HA 0.386 5.001 4.640 -0.041 0.000 0.232 72 D C 0.923 177.290 176.300 0.112 0.000 1.079 72 D CA 0.061 54.175 54.000 0.191 0.000 0.864 72 D CB 1.249 42.182 40.800 0.222 0.000 1.048 72 D HN 0.326 nan 8.370 nan 0.000 0.523 73 T N 1.188 115.834 114.554 0.154 0.000 2.833 73 T HA -0.137 4.188 4.350 -0.041 0.000 0.269 73 T C 1.883 176.581 174.700 -0.003 0.000 1.054 73 T CA 1.753 63.946 62.100 0.154 0.000 1.135 73 T CB 0.078 69.020 68.868 0.123 0.000 0.869 73 T HN 0.537 nan 8.240 nan 0.000 0.466 74 S N 1.612 117.303 115.700 -0.015 0.000 2.399 74 S HA -0.081 4.365 4.470 -0.041 0.000 0.231 74 S C 2.019 176.559 174.600 -0.100 0.000 1.022 74 S CA 1.246 59.419 58.200 -0.044 0.000 0.983 74 S CB -0.334 62.853 63.200 -0.022 0.000 0.803 74 S HN 0.573 nan 8.310 nan 0.000 0.480 75 S N -0.406 115.208 115.700 -0.143 0.000 2.578 75 S HA 0.404 4.849 4.470 -0.041 0.000 0.231 75 S C 0.427 174.783 174.600 -0.407 0.000 0.994 75 S CA 0.084 58.164 58.200 -0.200 0.000 0.956 75 S CB -0.141 62.990 63.200 -0.115 0.000 0.870 75 S HN 0.350 nan 8.310 nan 0.000 0.494 76 S N 1.042 116.325 115.700 -0.695 0.000 3.614 76 S HA -0.124 4.321 4.470 -0.041 0.000 0.360 76 S C -0.079 173.743 174.600 -1.297 0.000 1.023 76 S CA 1.014 58.283 58.200 -1.551 0.000 1.114 76 S CB -2.136 60.497 63.200 -0.945 0.000 0.907 76 S HN 0.790 nan 8.310 nan 0.000 0.470 77 T N 1.389 115.453 114.554 -0.817 0.000 2.824 77 T HA 0.715 5.040 4.350 -0.041 0.000 0.282 77 T C 0.055 174.640 174.700 -0.193 0.000 0.993 77 T CA 0.065 61.895 62.100 -0.451 0.000 0.967 77 T CB 1.874 70.473 68.868 -0.449 0.000 0.960 77 T HN 0.534 nan 8.240 nan 0.000 0.441 78 A N 2.842 125.637 122.820 -0.042 0.000 2.312 78 A HA 0.836 5.132 4.320 -0.041 0.000 0.328 78 A C -1.481 176.084 177.584 -0.032 0.000 1.158 78 A CA -0.575 51.559 52.037 0.162 0.000 0.821 78 A CB 0.542 19.773 19.000 0.384 0.000 1.170 78 A HN 0.803 nan 8.150 nan 0.000 0.490 79 Y N 0.089 120.555 120.300 0.276 0.000 2.499 79 Y HA 0.638 5.163 4.550 -0.042 0.000 0.347 79 Y C -0.001 175.764 175.900 -0.226 0.000 0.987 79 Y CA -0.583 57.557 58.100 0.066 0.000 1.044 79 Y CB 2.371 40.829 38.460 -0.004 0.000 1.245 79 Y HN 0.715 nan 8.280 nan 0.000 0.461 80 M N 3.341 122.680 119.600 -0.437 0.000 2.259 80 M HA 0.427 4.883 4.480 -0.041 0.000 0.304 80 M C -1.431 174.605 176.300 -0.439 0.000 1.019 80 M CA -0.426 54.441 55.300 -0.722 0.000 0.922 80 M CB 1.780 33.446 32.600 -1.556 0.000 1.600 80 M HN 0.858 nan 8.290 nan 0.000 0.433 81 Q N 4.046 123.658 119.800 -0.313 0.000 2.241 81 Q HA 0.886 5.201 4.340 -0.041 0.000 0.262 81 Q C -1.963 173.900 176.000 -0.228 0.000 1.014 81 Q CA -0.745 54.921 55.803 -0.227 0.000 0.885 81 Q CB 1.937 30.584 28.738 -0.151 0.000 1.311 81 Q HN 0.864 nan 8.270 nan 0.000 0.461 82 L N 1.002 122.234 121.223 0.014 0.000 2.643 82 L HA 0.433 4.749 4.340 -0.041 0.000 0.256 82 L C -0.929 175.963 176.870 0.036 0.000 0.931 82 L CA -0.634 54.223 54.840 0.028 0.000 0.895 82 L CB 2.492 44.566 42.059 0.025 0.000 1.430 82 L HN 0.918 nan 8.230 nan 0.000 0.419 83 T N -3.387 111.195 114.554 0.047 0.000 2.864 83 T HA 0.336 4.661 4.350 -0.041 0.000 0.289 83 T C 0.920 175.657 174.700 0.061 0.000 1.082 83 T CA 0.039 62.167 62.100 0.046 0.000 1.009 83 T CB 1.623 70.511 68.868 0.033 0.000 1.234 83 T HN 0.615 nan 8.240 nan 0.000 0.526 84 S N 0.056 115.790 115.700 0.058 0.000 2.440 84 S HA -0.130 4.315 4.470 -0.041 0.000 0.238 84 S C 1.379 176.014 174.600 0.058 0.000 1.010 84 S CA 0.810 59.051 58.200 0.068 0.000 0.972 84 S CB -0.687 62.550 63.200 0.062 0.000 0.774 84 S HN 0.745 nan 8.310 nan 0.000 0.501 85 E N 1.679 121.907 120.200 0.046 0.000 2.338 85 E HA -0.085 4.240 4.350 -0.041 0.000 0.197 85 E C 0.703 177.343 176.600 0.067 0.000 1.007 85 E CA 0.819 57.240 56.400 0.034 0.000 0.849 85 E CB -0.319 29.392 29.700 0.018 0.000 0.774 85 E HN 0.667 nan 8.360 nan 0.000 0.506 86 D N 0.707 121.172 120.400 0.109 0.000 2.339 86 D HA 0.027 4.643 4.640 -0.041 0.000 0.217 86 D C 0.039 176.471 176.300 0.220 0.000 1.050 86 D CA 0.158 54.277 54.000 0.198 0.000 0.856 86 D CB 0.256 41.163 40.800 0.178 0.000 0.922 86 D HN -0.122 nan 8.370 nan 0.000 0.518 87 S N 0.777 116.554 115.700 0.128 0.000 2.498 87 S HA 0.456 4.902 4.470 -0.041 0.000 0.281 87 S C 0.297 174.918 174.600 0.034 0.000 1.265 87 S CA -0.247 58.017 58.200 0.108 0.000 1.071 87 S CB 0.973 64.229 63.200 0.093 0.000 0.894 87 S HN 0.359 nan 8.310 nan 0.000 0.491 88 A N 3.120 125.948 122.820 0.012 0.000 2.522 88 A HA 0.552 4.847 4.320 -0.041 0.000 0.291 88 A C -1.330 176.127 177.584 -0.212 0.000 1.039 88 A CA -0.748 51.178 52.037 -0.184 0.000 0.643 88 A CB 0.534 19.278 19.000 -0.427 0.000 1.310 88 A HN 0.514 nan 8.150 nan 0.000 0.436 89 V N 1.132 120.880 119.914 -0.277 0.000 2.432 89 V HA 0.460 4.555 4.120 -0.041 0.000 0.275 89 V C -1.071 174.759 176.094 -0.440 0.000 1.043 89 V CA 0.010 62.133 62.300 -0.295 0.000 0.925 89 V CB 0.620 32.246 31.823 -0.328 0.000 0.985 89 V HN 0.652 nan 8.190 nan 0.000 0.466 90 Y N 4.459 124.676 120.300 -0.140 0.000 2.331 90 Y HA 0.629 5.154 4.550 -0.042 0.000 0.338 90 Y C -0.234 175.680 175.900 0.023 0.000 0.992 90 Y CA -0.555 57.586 58.100 0.068 0.000 1.121 90 Y CB 1.354 39.915 38.460 0.167 0.000 1.184 90 Y HN 0.490 nan 8.280 nan 0.000 0.469 91 F N 2.286 122.523 119.950 0.477 0.000 2.480 91 F HA 0.577 5.080 4.527 -0.040 0.000 0.329 91 F C 0.116 175.972 175.800 0.093 0.000 1.091 91 F CA -1.181 57.034 58.000 0.358 0.000 0.972 91 F CB 1.113 40.426 39.000 0.522 0.000 1.150 91 F HN 0.521 nan 8.300 nan 0.000 0.467 92 c N 1.178 119.714 118.600 -0.107 0.000 2.365 92 c HA 0.998 5.543 4.570 -0.041 0.000 0.349 92 c C -0.225 173.565 174.090 -0.499 0.000 1.191 92 c CA -0.741 55.144 56.329 -0.740 0.000 2.114 92 c CB 0.393 42.131 42.510 -1.285 0.000 2.367 92 c HN 1.076 nan 8.230 nan 0.000 0.530 93 A N 2.494 124.906 122.820 -0.681 0.000 2.515 93 A HA 0.808 5.103 4.320 -0.041 0.000 0.298 93 A C -0.712 176.550 177.584 -0.537 0.000 1.059 93 A CA -0.628 50.876 52.037 -0.888 0.000 0.698 93 A CB 1.159 19.078 19.000 -1.802 0.000 1.289 93 A HN 1.020 nan 8.150 nan 0.000 0.404 94 R N 1.464 121.715 120.500 -0.416 0.000 2.297 94 R HA 0.595 4.910 4.340 -0.041 0.000 0.308 94 R C -0.135 176.042 176.300 -0.205 0.000 1.029 94 R CA -0.133 55.812 56.100 -0.259 0.000 0.929 94 R CB 1.146 31.251 30.300 -0.325 0.000 1.046 94 R HN 0.926 nan 8.270 nan 0.000 0.461 95 A N 3.072 125.855 122.820 -0.062 0.000 2.310 95 A HA 0.264 4.560 4.320 -0.041 0.000 0.300 95 A C 1.229 178.873 177.584 0.101 0.000 1.269 95 A CA -0.105 51.929 52.037 -0.004 0.000 0.909 95 A CB 0.847 19.865 19.000 0.029 0.000 1.144 95 A HN 1.029 nan 8.150 nan 0.000 0.540 96 G N 1.841 110.672 108.800 0.052 0.000 2.549 96 G HA2 0.277 4.213 3.960 -0.041 0.000 0.222 96 G HA3 0.277 4.213 3.960 -0.041 0.000 0.222 96 G C 0.959 176.004 174.900 0.243 0.000 1.100 96 G CA 1.243 46.409 45.100 0.110 0.000 0.739 96 G HN 1.973 nan 8.290 nan 0.000 0.577 97 G N -1.707 107.198 108.800 0.176 0.000 2.347 97 G HA2 0.097 4.032 3.960 -0.041 0.000 0.224 97 G HA3 0.097 4.032 3.960 -0.041 0.000 0.224 97 G C -0.888 174.027 174.900 0.026 0.000 1.318 97 G CA -0.291 44.879 45.100 0.117 0.000 1.016 97 G HN 0.322 nan 8.290 nan 0.000 0.469 98 Y N 1.839 122.102 120.300 -0.061 0.000 2.601 98 Y HA 0.450 4.976 4.550 -0.041 0.000 0.350 98 Y C 0.055 175.935 175.900 -0.034 0.000 1.230 98 Y CA 0.089 58.112 58.100 -0.128 0.000 1.733 98 Y CB -1.350 37.081 38.460 -0.047 0.000 1.497 98 Y HN 0.646 nan 8.280 nan 0.000 0.472 99 Y N 0.869 120.933 120.300 -0.395 0.000 2.745 99 Y HA -0.169 4.356 4.550 -0.041 0.000 0.075 99 Y C 0.816 176.615 175.900 -0.169 0.000 1.883 99 Y CA 0.410 58.288 58.100 -0.370 0.000 1.216 99 Y CB -0.923 37.198 38.460 -0.564 0.000 1.866 99 Y HN 0.805 nan 8.280 nan 0.000 0.294 100 G N 2.716 111.499 108.800 -0.029 0.000 2.546 100 G HA2 0.397 4.333 3.960 -0.041 0.000 0.320 100 G HA3 0.397 4.333 3.960 -0.041 0.000 0.320 100 G C 0.647 175.524 174.900 -0.038 0.000 0.984 100 G CA -0.026 44.981 45.100 -0.156 0.000 1.183 100 G HN 0.626 nan 8.290 nan 0.000 0.443 101 D N 1.049 121.378 120.400 -0.118 0.000 2.271 101 D HA -0.015 4.600 4.640 -0.041 0.000 0.206 101 D C -0.125 175.974 176.300 -0.336 0.000 0.967 101 D CA 0.630 54.527 54.000 -0.172 0.000 0.867 101 D CB 0.037 40.724 40.800 -0.187 0.000 0.960 101 D HN 0.381 nan 8.370 nan 0.000 0.509 102 Y N -1.222 119.000 120.300 -0.131 0.000 2.409 102 Y HA 0.465 4.991 4.550 -0.041 0.000 0.343 102 Y C -0.864 174.923 175.900 -0.188 0.000 0.973 102 Y CA -1.128 56.932 58.100 -0.066 0.000 1.064 102 Y CB 1.577 39.959 38.460 -0.129 0.000 1.207 102 Y HN -0.221 nan 8.280 nan 0.000 0.452 103 W N 1.119 122.459 121.300 0.066 0.000 2.819 103 W HA 0.658 5.293 4.660 -0.042 0.000 0.337 103 W C 0.343 176.906 176.519 0.073 0.000 1.077 103 W CA -1.071 56.285 57.345 0.019 0.000 1.226 103 W CB 1.674 31.095 29.460 -0.065 0.000 1.419 103 W HN 0.711 nan 8.180 nan 0.000 0.502 104 G N 1.602 110.565 108.800 0.273 0.000 2.684 104 G HA2 0.167 4.102 3.960 -0.041 0.000 0.255 104 G HA3 0.167 4.102 3.960 -0.041 0.000 0.255 104 G C 0.665 175.792 174.900 0.379 0.000 1.219 104 G CA -0.338 44.907 45.100 0.240 0.000 0.901 104 G HN 0.545 nan 8.290 nan 0.000 0.548 105 Q N -0.135 119.828 119.800 0.272 0.000 2.403 105 Q HA 0.254 4.569 4.340 -0.041 0.000 0.203 105 Q C 0.805 176.968 176.000 0.273 0.000 0.932 105 Q CA 0.839 56.808 55.803 0.277 0.000 0.945 105 Q CB -0.250 28.582 28.738 0.156 0.000 1.045 105 Q HN 1.809 nan 8.270 nan 0.000 0.511 106 G N 0.474 109.382 108.800 0.179 0.000 2.721 106 G HA2 -0.152 3.783 3.960 -0.041 0.000 0.686 106 G HA3 -0.152 3.783 3.960 -0.041 0.000 0.686 106 G C -0.917 173.920 174.900 -0.105 0.000 1.236 106 G CA -0.243 44.697 45.100 -0.266 0.000 0.786 106 G HN 0.199 nan 8.290 nan 0.000 0.616 107 T N 1.182 115.693 114.554 -0.071 0.000 2.815 107 T HA 0.591 4.917 4.350 -0.041 0.000 0.289 107 T C 0.367 175.091 174.700 0.039 0.000 1.000 107 T CA 0.248 62.367 62.100 0.032 0.000 0.958 107 T CB 1.575 70.516 68.868 0.121 0.000 0.944 107 T HN 1.126 nan 8.240 nan 0.000 0.442 108 S N 3.037 118.739 115.700 0.003 0.000 2.474 108 S HA 0.451 4.896 4.470 -0.041 0.000 0.276 108 S C -0.175 174.457 174.600 0.054 0.000 1.227 108 S CA -0.528 57.678 58.200 0.009 0.000 1.050 108 S CB -0.025 63.156 63.200 -0.032 0.000 0.939 108 S HN 0.490 nan 8.310 nan 0.000 0.490 109 V N 5.755 125.740 119.914 0.119 0.000 2.409 109 V HA 0.430 4.525 4.120 -0.041 0.000 0.291 109 V C 0.060 176.214 176.094 0.100 0.000 1.020 109 V CA -0.687 61.685 62.300 0.120 0.000 0.848 109 V CB 1.832 33.766 31.823 0.185 0.000 0.990 109 V HN 0.883 nan 8.190 nan 0.000 0.430 110 T N 4.475 119.064 114.554 0.058 0.000 2.779 110 T HA 0.525 4.851 4.350 -0.041 0.000 0.280 110 T C -0.312 174.448 174.700 0.100 0.000 0.987 110 T CA -0.355 61.788 62.100 0.071 0.000 0.966 110 T CB 1.550 70.421 68.868 0.004 0.000 0.933 110 T HN 0.343 nan 8.240 nan 0.000 0.442 111 V N 3.389 123.377 119.914 0.124 0.000 2.311 111 V HA 0.737 4.833 4.120 -0.041 0.000 0.275 111 V C 0.064 176.245 176.094 0.145 0.000 1.022 111 V CA -0.407 61.962 62.300 0.115 0.000 0.830 111 V CB 0.945 32.824 31.823 0.092 0.000 1.012 111 V HN 0.916 nan 8.190 nan 0.000 0.452 112 S N 2.785 118.582 115.700 0.162 0.000 2.547 112 S HA 0.383 4.829 4.470 -0.041 0.000 0.270 112 S C 0.644 175.318 174.600 0.123 0.000 1.150 112 S CA -0.227 58.077 58.200 0.173 0.000 0.850 112 S CB 2.305 65.719 63.200 0.357 0.000 1.118 112 S HN 0.538 nan 8.310 nan 0.000 0.461 113 S N 1.570 117.304 115.700 0.058 0.000 2.527 113 S HA 0.307 4.752 4.470 -0.041 0.000 0.222 113 S C 0.911 175.509 174.600 -0.004 0.000 0.985 113 S CA 0.417 58.632 58.200 0.026 0.000 0.921 113 S CB -0.196 63.003 63.200 -0.002 0.000 0.772 113 S HN 0.932 nan 8.310 nan 0.000 0.529 114 A N 2.246 125.026 122.820 -0.065 0.000 2.386 114 A HA 0.394 4.690 4.320 -0.041 0.000 0.248 114 A C 0.337 177.908 177.584 -0.021 0.000 1.082 114 A CA -0.189 51.715 52.037 -0.223 0.000 0.789 114 A CB 0.330 18.848 19.000 -0.804 0.000 1.025 114 A HN 0.078 nan 8.150 nan 0.000 0.490 115 K N 1.215 121.601 120.400 -0.024 0.000 2.118 115 K HA 0.315 4.610 4.320 -0.041 0.000 0.267 115 K C 0.006 176.765 176.600 0.265 0.000 0.991 115 K CA -0.173 56.180 56.287 0.110 0.000 0.916 115 K CB 0.815 33.351 32.500 0.059 0.000 1.041 115 K HN 0.692 nan 8.250 nan 0.000 0.455 116 T N 2.354 117.083 114.554 0.292 0.000 2.908 116 T HA 0.086 4.411 4.350 -0.041 0.000 0.301 116 T C -0.066 174.804 174.700 0.285 0.000 1.019 116 T CA 0.518 62.819 62.100 0.336 0.000 1.152 116 T CB 0.092 69.083 68.868 0.206 0.000 0.966 116 T HN 0.375 nan 8.240 nan 0.000 0.540 117 T N 6.288 121.053 114.554 0.351 0.000 2.937 117 T HA 0.427 4.753 4.350 -0.041 0.000 0.297 117 T C -2.665 172.173 174.700 0.230 0.000 0.991 117 T CA -1.296 60.949 62.100 0.242 0.000 0.990 117 T CB 1.805 70.791 68.868 0.197 0.000 0.991 117 T HN 0.234 nan 8.240 nan 0.000 0.440 118 P HA 0.244 nan 4.420 nan 0.000 0.269 118 P C -2.532 174.771 177.300 0.004 0.000 1.215 118 P CA -1.453 61.708 63.100 0.102 0.000 0.780 118 P CB -0.353 31.401 31.700 0.090 0.000 0.898 119 P HA 0.107 nan 4.420 nan 0.000 0.278 119 P C -0.683 176.555 177.300 -0.103 0.000 1.238 119 P CA -0.024 63.034 63.100 -0.071 0.000 0.794 119 P CB 0.623 32.175 31.700 -0.248 0.000 0.955 120 S N 0.881 116.497 115.700 -0.139 0.000 2.499 120 S HA 0.352 4.798 4.470 -0.041 0.000 0.279 120 S C 0.005 174.261 174.600 -0.575 0.000 1.219 120 S CA -0.552 57.438 58.200 -0.352 0.000 1.062 120 S CB 0.585 63.551 63.200 -0.389 0.000 0.978 120 S HN 0.212 nan 8.310 nan 0.000 0.489 121 V N 4.740 124.310 119.914 -0.572 0.000 2.350 121 V HA 0.390 4.486 4.120 -0.041 0.000 0.285 121 V C -1.390 174.474 176.094 -0.382 0.000 1.014 121 V CA -0.683 61.367 62.300 -0.415 0.000 0.831 121 V CB 0.356 32.043 31.823 -0.226 0.000 1.000 121 V HN 0.765 nan 8.190 nan 0.000 0.433 122 Y N 6.221 126.535 120.300 0.023 0.000 2.377 122 Y HA 0.578 5.115 4.550 -0.022 0.000 0.339 122 Y C -2.136 173.792 175.900 0.047 0.000 1.011 122 Y CA -3.383 54.738 58.100 0.035 0.000 1.093 122 Y CB 1.659 40.143 38.460 0.040 0.000 1.201 122 Y HN 0.403 nan 8.280 nan 0.000 0.455 123 P HA 0.240 nan 4.420 nan 0.000 0.279 123 P C -0.964 176.433 177.300 0.161 0.000 1.239 123 P CA -0.167 63.034 63.100 0.169 0.000 0.789 123 P CB 1.379 33.174 31.700 0.159 0.000 0.933 124 L N 2.522 123.834 121.223 0.149 0.000 2.301 124 L HA 0.623 4.939 4.340 -0.041 0.000 0.278 124 L C 0.384 177.283 176.870 0.049 0.000 1.022 124 L CA -0.612 54.289 54.840 0.102 0.000 0.854 124 L CB 1.189 43.310 42.059 0.104 0.000 1.226 124 L HN 0.378 nan 8.230 nan 0.000 0.429 125 A N 5.000 127.857 122.820 0.061 0.000 2.355 125 A HA 0.966 5.262 4.320 -0.041 0.000 0.324 125 A C -2.408 175.214 177.584 0.064 0.000 1.117 125 A CA -1.227 50.842 52.037 0.052 0.000 0.785 125 A CB 1.044 20.172 19.000 0.213 0.000 1.254 125 A HN 0.442 nan 8.150 nan 0.000 0.453 126 P HA 0.646 nan 4.420 nan 0.000 0.276 126 P C 0.511 177.917 177.300 0.176 0.000 1.261 126 P CA 0.556 63.714 63.100 0.096 0.000 0.800 126 P CB 1.567 33.313 31.700 0.078 0.000 1.066 127 G N -0.965 107.909 108.800 0.123 0.000 4.018 127 G HA2 -0.140 3.795 3.960 -0.041 0.000 0.195 127 G HA3 -0.140 3.795 3.960 -0.041 0.000 0.195 127 G C 0.437 175.378 174.900 0.068 0.000 1.019 127 G CA -0.143 45.022 45.100 0.107 0.000 0.871 127 G HN 0.527 nan 8.290 nan 0.000 0.339 128 S N 1.643 117.376 115.700 0.055 0.000 3.697 128 S HA 0.636 5.081 4.470 -0.041 0.000 0.207 128 S C 0.307 174.926 174.600 0.032 0.000 1.459 128 S CA 1.034 59.257 58.200 0.037 0.000 1.122 128 S CB -0.425 62.793 63.200 0.030 0.000 1.311 128 S HN 1.867 nan 8.310 nan 0.000 0.487 129 A N 0.909 123.751 122.820 0.036 0.000 1.091 129 A HA 0.469 4.764 4.320 -0.041 0.000 0.196 129 A C 0.252 177.858 177.584 0.036 0.000 1.541 129 A CA -0.526 51.529 52.037 0.030 0.000 1.339 129 A CB -1.266 17.747 19.000 0.022 0.000 0.364 129 A HN 1.057 nan 8.150 nan 0.000 0.642 134 T N 1.285 115.850 114.554 0.019 0.000 0.723 134 T HA -0.306 4.019 4.350 -0.041 0.000 0.749 134 T C 0.962 175.675 174.700 0.022 0.000 0.980 134 T CA 1.784 63.894 62.100 0.017 0.000 3.909 134 T CB -0.413 68.460 68.868 0.010 0.000 2.222 134 T HN 0.779 nan 8.240 nan 0.000 0.402 135 N N -0.934 117.777 118.700 0.018 0.000 2.460 135 N HA 0.276 4.992 4.740 -0.041 0.000 0.193 135 N C 1.761 177.285 175.510 0.023 0.000 1.080 135 N CA 0.339 53.402 53.050 0.022 0.000 0.869 135 N CB 0.304 38.801 38.487 0.017 0.000 1.201 135 N HN 0.414 nan 8.380 nan 0.000 0.457 136 S N -0.705 115.006 115.700 0.018 0.000 2.514 136 S HA 0.356 4.802 4.470 -0.041 0.000 0.223 136 S C -0.164 174.446 174.600 0.018 0.000 1.046 136 S CA 0.084 58.294 58.200 0.018 0.000 0.914 136 S CB 0.262 63.469 63.200 0.012 0.000 0.807 136 S HN 0.012 nan 8.310 nan 0.000 0.497 137 M N 1.541 121.148 119.600 0.012 0.000 2.535 137 M HA 0.554 5.009 4.480 -0.041 0.000 0.314 137 M C -0.922 175.378 176.300 -0.001 0.000 1.153 137 M CA -0.771 54.529 55.300 0.001 0.000 0.924 137 M CB 1.412 34.004 32.600 -0.012 0.000 1.710 137 M HN -0.064 nan 8.290 nan 0.000 0.451 138 V N 1.540 121.442 119.914 -0.020 0.000 2.656 138 V HA 0.672 4.768 4.120 -0.041 0.000 0.307 138 V C -0.774 175.239 176.094 -0.135 0.000 1.051 138 V CA -0.158 62.114 62.300 -0.047 0.000 0.893 138 V CB 2.319 34.150 31.823 0.014 0.000 0.999 138 V HN 0.941 nan 8.190 nan 0.000 0.426 139 T N 8.088 122.556 114.554 -0.143 0.000 2.767 139 T HA 0.649 4.975 4.350 -0.041 0.000 0.284 139 T C -0.341 174.206 174.700 -0.256 0.000 0.973 139 T CA -0.137 61.857 62.100 -0.176 0.000 0.996 139 T CB 0.796 69.611 68.868 -0.088 0.000 0.927 139 T HN 0.538 nan 8.240 nan 0.000 0.456 140 L N 1.699 122.714 121.223 -0.345 0.000 2.271 140 L HA 1.005 5.321 4.340 -0.041 0.000 0.265 140 L C 0.650 177.415 176.870 -0.175 0.000 1.013 140 L CA -1.089 53.543 54.840 -0.345 0.000 0.820 140 L CB 1.936 43.664 42.059 -0.551 0.000 1.352 140 L HN 0.801 nan 8.230 nan 0.000 0.443 141 G N -1.036 107.803 108.800 0.066 0.000 2.550 141 G HA2 0.536 4.472 3.960 -0.041 0.000 0.293 141 G HA3 0.536 4.472 3.960 -0.041 0.000 0.293 141 G C -2.278 172.900 174.900 0.463 0.000 1.402 141 G CA -0.360 44.940 45.100 0.333 0.000 0.784 141 G HN 0.602 nan 8.290 nan 0.000 0.482 142 c N -0.511 118.333 118.600 0.407 0.000 2.626 142 c HA 0.726 5.272 4.570 -0.041 0.000 0.310 142 c C -0.633 173.556 174.090 0.165 0.000 1.191 142 c CA -0.586 55.855 56.329 0.187 0.000 1.517 142 c CB 1.027 43.516 42.510 -0.034 0.000 2.102 142 c HN 0.798 nan 8.230 nan 0.000 0.479 143 L N 4.171 125.483 121.223 0.148 0.000 2.280 143 L HA 0.729 5.044 4.340 -0.041 0.000 0.287 143 L C -0.702 176.219 176.870 0.085 0.000 1.023 143 L CA 0.144 55.081 54.840 0.161 0.000 0.819 143 L CB 1.176 43.376 42.059 0.234 0.000 1.212 143 L HN 0.507 nan 8.230 nan 0.000 0.420 144 V N 5.764 125.730 119.914 0.086 0.000 2.313 144 V HA 0.520 4.615 4.120 -0.041 0.000 0.278 144 V C -0.016 176.177 176.094 0.164 0.000 1.017 144 V CA -0.629 61.695 62.300 0.040 0.000 0.823 144 V CB 1.023 32.855 31.823 0.013 0.000 1.010 144 V HN 0.746 nan 8.190 nan 0.000 0.443 145 K N 2.582 123.037 120.400 0.093 0.000 2.426 145 K HA 0.661 4.956 4.320 -0.041 0.000 0.251 145 K C 0.643 177.323 176.600 0.132 0.000 0.941 145 K CA -0.047 56.330 56.287 0.149 0.000 0.808 145 K CB 1.957 34.574 32.500 0.194 0.000 1.265 145 K HN 0.880 nan 8.250 nan 0.000 0.432 146 G N 2.420 111.273 108.800 0.088 0.000 2.246 146 G HA2 -0.267 3.669 3.960 -0.041 0.000 0.273 146 G HA3 -0.267 3.669 3.960 -0.041 0.000 0.273 146 G C -0.724 174.233 174.900 0.095 0.000 1.055 146 G CA 1.012 46.145 45.100 0.056 0.000 0.851 146 G HN 0.560 nan 8.290 nan 0.000 0.500 147 Y N -2.116 118.210 120.300 0.043 0.000 2.567 147 Y HA 0.887 5.421 4.550 -0.027 0.000 0.333 147 Y C -0.423 175.629 175.900 0.253 0.000 1.106 147 Y CA -3.072 55.024 58.100 -0.007 0.000 1.157 147 Y CB 1.476 39.738 38.460 -0.331 0.000 1.277 147 Y HN 0.452 nan 8.280 nan 0.000 0.490 148 F N 3.063 123.158 119.950 0.242 0.000 2.650 148 F HA 0.636 5.137 4.527 -0.042 0.000 0.310 148 F C -3.011 173.062 175.800 0.455 0.000 1.112 148 F CA -2.170 56.028 58.000 0.329 0.000 0.986 148 F CB 2.314 41.415 39.000 0.168 0.000 1.285 148 F HN 0.455 nan 8.300 nan 0.000 0.440 149 P HA 0.229 nan 4.420 nan 0.000 0.306 149 P C -0.971 176.294 177.300 -0.057 0.000 1.309 149 P CA -0.238 62.380 63.100 -0.804 0.000 0.759 149 P CB 0.998 32.166 31.700 -0.887 0.000 1.314 150 E N 0.229 120.259 120.200 -0.283 0.000 2.408 150 E HA 0.188 4.514 4.350 -0.041 0.000 0.259 150 E C -1.745 174.795 176.600 -0.099 0.000 1.110 150 E CA -0.853 55.429 56.400 -0.197 0.000 0.929 150 E CB -0.286 29.184 29.700 -0.384 0.000 0.971 150 E HN 0.424 nan 8.360 nan 0.000 0.438 151 P HA 0.279 nan 4.420 nan 0.000 0.288 151 P C -0.760 176.537 177.300 -0.006 0.000 1.297 151 P CA -0.583 62.494 63.100 -0.039 0.000 0.864 151 P CB 1.224 32.891 31.700 -0.056 0.000 1.237 152 V N -3.853 115.996 119.914 -0.107 0.000 2.919 152 V HA 0.763 4.858 4.120 -0.041 0.000 0.316 152 V C -0.413 175.609 176.094 -0.120 0.000 1.077 152 V CA -0.487 61.702 62.300 -0.184 0.000 0.977 152 V CB 1.440 32.986 31.823 -0.462 0.000 1.039 152 V HN 0.492 nan 8.190 nan 0.000 0.441 153 T N 2.661 117.147 114.554 -0.114 0.000 2.786 153 T HA 0.699 5.025 4.350 -0.041 0.000 0.283 153 T C -0.310 174.322 174.700 -0.113 0.000 0.992 153 T CA -0.189 61.858 62.100 -0.087 0.000 0.954 153 T CB 1.282 70.110 68.868 -0.068 0.000 0.934 153 T HN 0.727 nan 8.240 nan 0.000 0.440 163 S N -0.346 115.374 115.700 0.034 0.000 3.587 163 S HA -0.147 4.299 4.470 -0.041 0.000 0.337 163 S C 1.271 175.884 174.600 0.023 0.000 1.119 163 S CA 1.716 59.922 58.200 0.010 0.000 0.976 163 S CB -1.442 61.763 63.200 0.009 0.000 0.922 163 S HN 1.147 nan 8.310 nan 0.000 0.503 164 G N -0.398 108.430 108.800 0.047 0.000 2.176 164 G HA2 -0.304 3.631 3.960 -0.041 0.000 0.232 164 G HA3 -0.304 3.631 3.960 -0.041 0.000 0.232 164 G C 0.804 175.736 174.900 0.053 0.000 0.986 164 G CA 0.749 45.878 45.100 0.049 0.000 0.643 164 G HN 1.668 nan 8.290 nan 0.000 0.522 165 S N -1.123 114.613 115.700 0.060 0.000 2.527 165 S HA 0.494 4.940 4.470 -0.041 0.000 0.222 165 S C 0.760 175.391 174.600 0.052 0.000 0.985 165 S CA 0.888 59.117 58.200 0.048 0.000 0.921 165 S CB 0.434 63.661 63.200 0.045 0.000 0.772 165 S HN 1.093 nan 8.310 nan 0.000 0.529 166 L N 2.637 123.909 121.223 0.081 0.000 2.295 166 L HA 0.631 4.946 4.340 -0.041 0.000 0.281 166 L C 0.528 177.429 176.870 0.051 0.000 1.018 166 L CA 0.048 54.924 54.840 0.059 0.000 0.841 166 L CB 1.432 43.545 42.059 0.089 0.000 1.218 166 L HN 0.257 nan 8.230 nan 0.000 0.424 167 S N 0.453 116.152 115.700 -0.001 0.000 2.691 167 S HA 0.240 4.686 4.470 -0.041 0.000 0.258 167 S C 0.499 175.053 174.600 -0.076 0.000 1.078 167 S CA -0.071 58.120 58.200 -0.017 0.000 1.000 167 S CB -0.040 63.157 63.200 -0.006 0.000 0.942 167 S HN 0.482 nan 8.310 nan 0.000 0.521 168 S N 2.176 117.830 115.700 -0.077 0.000 2.549 168 S HA 0.587 5.032 4.470 -0.041 0.000 0.283 168 S C 0.851 175.357 174.600 -0.156 0.000 1.320 168 S CA 0.261 58.400 58.200 -0.101 0.000 1.058 168 S CB 0.164 63.322 63.200 -0.070 0.000 0.882 168 S HN 1.424 nan 8.310 nan 0.000 0.498 172 H N 2.102 121.089 119.070 -0.140 0.000 2.800 172 H HA 0.516 5.048 4.556 -0.041 0.000 0.322 172 H C -0.677 174.425 175.328 -0.377 0.000 0.979 172 H CA -0.326 55.528 56.048 -0.322 0.000 1.277 172 H CB 2.169 31.667 29.762 -0.441 0.000 1.484 172 H HN 0.581 nan 8.280 nan 0.000 0.512 173 T N 4.882 119.304 114.554 -0.221 0.000 2.758 173 T HA 0.315 4.641 4.350 -0.041 0.000 0.285 173 T C 0.167 174.750 174.700 -0.195 0.000 0.981 173 T CA -0.489 61.558 62.100 -0.087 0.000 0.965 173 T CB 0.283 69.171 68.868 0.034 0.000 0.927 173 T HN 0.169 nan 8.240 nan 0.000 0.448 174 F N 4.149 124.171 119.950 0.120 0.000 2.385 174 F HA 0.405 4.905 4.527 -0.044 0.000 0.336 174 F C -1.585 174.268 175.800 0.089 0.000 1.100 174 F CA -2.487 55.572 58.000 0.097 0.000 1.116 174 F CB 0.294 39.347 39.000 0.089 0.000 1.166 174 F HN 0.331 nan 8.300 nan 0.000 0.511 175 P HA 0.089 nan 4.420 nan 0.000 0.266 175 P C -0.722 176.694 177.300 0.194 0.000 1.195 175 P CA -0.279 62.923 63.100 0.170 0.000 0.768 175 P CB 0.327 32.111 31.700 0.140 0.000 0.838 176 A N 2.808 125.731 122.820 0.173 0.000 2.445 176 A HA 0.422 4.718 4.320 -0.041 0.000 0.242 176 A C 0.223 177.954 177.584 0.244 0.000 1.075 176 A CA -0.224 51.943 52.037 0.218 0.000 0.777 176 A CB 0.002 19.110 19.000 0.180 0.000 1.013 176 A HN 0.510 nan 8.150 nan 0.000 0.493 177 V N 1.650 121.711 119.914 0.245 0.000 2.540 177 V HA 0.720 4.815 4.120 -0.041 0.000 0.302 177 V C -0.512 175.654 176.094 0.119 0.000 1.035 177 V CA -0.910 61.500 62.300 0.182 0.000 0.873 177 V CB 1.198 33.077 31.823 0.092 0.000 0.992 177 V HN 1.026 nan 8.190 nan 0.000 0.428 178 L N 4.512 125.728 121.223 -0.011 0.000 2.312 178 L HA 0.717 5.032 4.340 -0.041 0.000 0.281 178 L C -0.267 176.475 176.870 -0.214 0.000 1.070 178 L CA 0.491 55.095 54.840 -0.393 0.000 0.805 178 L CB 1.214 42.930 42.059 -0.571 0.000 1.174 178 L HN 1.072 nan 8.230 nan 0.000 0.434 179 Q N 4.212 123.872 119.800 -0.234 0.000 2.313 179 Q HA 0.466 4.782 4.340 -0.041 0.000 0.260 179 Q C -0.992 174.919 176.000 -0.148 0.000 0.972 179 Q CA -0.293 55.424 55.803 -0.142 0.000 0.886 179 Q CB 1.519 30.205 28.738 -0.086 0.000 1.373 179 Q HN 0.991 nan 8.270 nan 0.000 0.416 184 L N 0.566 121.627 121.223 -0.270 0.000 2.393 184 L HA 0.487 4.803 4.340 -0.041 0.000 0.260 184 L C -1.048 175.614 176.870 -0.348 0.000 1.002 184 L CA -0.929 53.787 54.840 -0.206 0.000 0.818 184 L CB 1.820 43.816 42.059 -0.105 0.000 1.369 184 L HN -0.199 nan 8.230 nan 0.000 0.412 185 Y N -0.045 120.055 120.300 -0.333 0.000 2.352 185 Y HA 0.573 5.097 4.550 -0.042 0.000 0.326 185 Y C 0.281 175.894 175.900 -0.478 0.000 1.166 185 Y CA -0.278 57.516 58.100 -0.512 0.000 1.182 185 Y CB 2.133 40.008 38.460 -0.975 0.000 1.216 185 Y HN 0.384 nan 8.280 nan 0.000 0.474 186 T N 4.586 119.143 114.554 0.005 0.000 2.886 186 T HA 0.612 4.937 4.350 -0.041 0.000 0.292 186 T C -1.456 173.370 174.700 0.211 0.000 1.012 186 T CA -0.677 61.493 62.100 0.116 0.000 0.982 186 T CB 1.155 70.072 68.868 0.082 0.000 1.018 186 T HN 0.563 nan 8.240 nan 0.000 0.451 187 L N 1.385 122.772 121.223 0.274 0.000 2.376 187 L HA 0.904 5.219 4.340 -0.041 0.000 0.258 187 L C -1.017 175.982 176.870 0.215 0.000 1.013 187 L CA -0.369 54.626 54.840 0.258 0.000 0.822 187 L CB 2.290 44.527 42.059 0.296 0.000 1.388 187 L HN 0.631 nan 8.230 nan 0.000 0.413 188 S N 0.826 116.679 115.700 0.254 0.000 2.570 188 S HA 0.736 5.182 4.470 -0.041 0.000 0.286 188 S C -1.459 173.400 174.600 0.432 0.000 1.099 188 S CA -0.477 57.886 58.200 0.272 0.000 0.913 188 S CB 1.953 65.251 63.200 0.162 0.000 1.085 188 S HN 0.648 nan 8.310 nan 0.000 0.480 189 S N 1.524 117.470 115.700 0.410 0.000 2.575 189 S HA 0.701 5.146 4.470 -0.041 0.000 0.278 189 S C -0.841 174.076 174.600 0.528 0.000 1.139 189 S CA -0.558 57.932 58.200 0.483 0.000 0.954 189 S CB 1.021 64.482 63.200 0.435 0.000 1.054 189 S HN 0.810 nan 8.310 nan 0.000 0.483 190 S N 2.751 118.701 115.700 0.417 0.000 2.621 190 S HA 0.875 5.321 4.470 -0.041 0.000 0.302 190 S C -0.820 173.679 174.600 -0.169 0.000 1.093 190 S CA -0.747 57.561 58.200 0.180 0.000 1.017 190 S CB 1.656 64.987 63.200 0.219 0.000 1.077 190 S HN 0.987 nan 8.310 nan 0.000 0.517 191 V N 1.402 121.010 119.914 -0.510 0.000 2.686 191 V HA 0.665 4.761 4.120 -0.041 0.000 0.306 191 V C -1.108 174.717 176.094 -0.449 0.000 1.065 191 V CA -0.169 61.701 62.300 -0.717 0.000 0.894 191 V CB 2.217 33.154 31.823 -1.478 0.000 1.004 191 V HN 1.140 nan 8.190 nan 0.000 0.424 192 T N 6.379 120.755 114.554 -0.298 0.000 2.770 192 T HA 0.686 5.011 4.350 -0.041 0.000 0.283 192 T C -0.434 174.164 174.700 -0.170 0.000 0.988 192 T CA -0.304 61.680 62.100 -0.194 0.000 0.957 192 T CB 1.240 70.050 68.868 -0.096 0.000 0.930 192 T HN 1.028 nan 8.240 nan 0.000 0.443 193 V N 1.461 121.288 119.914 -0.145 0.000 3.141 193 V HA 0.803 4.898 4.120 -0.041 0.000 0.312 193 V C -3.093 172.984 176.094 -0.029 0.000 1.157 193 V CA -3.525 58.724 62.300 -0.085 0.000 1.041 193 V CB 1.609 33.387 31.823 -0.075 0.000 1.071 193 V HN 0.431 nan 8.190 nan 0.000 0.441 194 P HA 0.234 nan 4.420 nan 0.000 0.267 194 P C 0.817 178.154 177.300 0.062 0.000 1.205 194 P CA 0.373 63.487 63.100 0.024 0.000 0.765 194 P CB 0.877 32.592 31.700 0.024 0.000 0.828 195 S N 0.907 116.646 115.700 0.065 0.000 2.402 195 S HA -0.133 4.313 4.470 -0.041 0.000 0.233 195 S C 1.081 175.742 174.600 0.103 0.000 1.030 195 S CA 1.451 59.711 58.200 0.100 0.000 1.003 195 S CB -0.602 62.641 63.200 0.073 0.000 0.813 195 S HN 0.716 nan 8.310 nan 0.000 0.477 199 W N 3.648 124.948 121.300 0.001 0.000 2.702 199 W HA 0.751 5.384 4.660 -0.047 0.000 0.331 199 W C -2.876 173.649 176.519 0.010 0.000 1.049 199 W CA -1.835 55.514 57.345 0.007 0.000 1.230 199 W CB 1.936 31.398 29.460 0.003 0.000 1.408 199 W HN -0.036 nan 8.180 nan 0.000 0.492 203 E N 4.496 124.727 120.200 0.051 0.000 1.963 203 E HA 0.450 4.776 4.350 -0.041 0.000 0.274 203 E C 0.063 176.757 176.600 0.157 0.000 1.061 203 E CA 0.094 56.548 56.400 0.089 0.000 0.847 203 E CB 0.684 30.438 29.700 0.091 0.000 1.083 203 E HN 0.554 nan 8.360 nan 0.000 0.402 204 T N -0.614 114.023 114.554 0.139 0.000 2.906 204 T HA 0.205 4.531 4.350 -0.041 0.000 0.320 204 T C 0.310 175.161 174.700 0.252 0.000 1.088 204 T CA -0.655 61.569 62.100 0.206 0.000 1.120 204 T CB 0.613 69.566 68.868 0.141 0.000 1.000 204 T HN 0.046 nan 8.240 nan 0.000 0.550 205 V N 3.180 123.294 119.914 0.335 0.000 2.577 205 V HA 0.610 4.706 4.120 -0.041 0.000 0.303 205 V C 0.235 176.533 176.094 0.341 0.000 1.042 205 V CA -0.710 61.772 62.300 0.304 0.000 0.872 205 V CB 1.932 33.867 31.823 0.188 0.000 0.998 205 V HN 1.253 nan 8.190 nan 0.000 0.423 209 N N 1.144 119.577 118.700 -0.444 0.000 2.443 209 N HA 0.639 5.355 4.740 -0.041 0.000 0.269 209 N C -1.098 174.258 175.510 -0.256 0.000 0.985 209 N CA -0.588 52.307 53.050 -0.259 0.000 0.921 209 N CB 2.110 40.497 38.487 -0.166 0.000 1.195 209 N HN 0.682 nan 8.380 nan 0.000 0.492 210 V N 1.373 121.160 119.914 -0.212 0.000 2.350 210 V HA 0.711 4.806 4.120 -0.041 0.000 0.285 210 V C -0.220 175.783 176.094 -0.150 0.000 1.014 210 V CA -0.787 61.391 62.300 -0.202 0.000 0.831 210 V CB 1.007 32.696 31.823 -0.223 0.000 1.000 210 V HN 0.815 nan 8.190 nan 0.000 0.433 211 A N 3.532 126.275 122.820 -0.127 0.000 2.292 211 A HA 0.634 4.930 4.320 -0.041 0.000 0.319 211 A C -0.292 177.260 177.584 -0.053 0.000 1.206 211 A CA -0.409 51.580 52.037 -0.082 0.000 0.835 211 A CB 0.367 19.324 19.000 -0.072 0.000 1.164 211 A HN 0.964 nan 8.150 nan 0.000 0.505 212 H N 4.559 123.536 119.070 -0.155 0.000 2.541 212 H HA 0.276 4.801 4.556 -0.053 0.000 0.246 212 H C -2.250 173.022 175.328 -0.093 0.000 1.341 212 H CA -1.888 54.065 56.048 -0.159 0.000 1.469 212 H CB 1.355 31.014 29.762 -0.171 0.000 1.472 212 H HN 0.408 nan 8.280 nan 0.000 0.503 213 P HA -0.123 nan 4.420 nan 0.000 0.218 213 P C 1.449 178.571 177.300 -0.297 0.000 1.148 213 P CA 1.452 64.429 63.100 -0.204 0.000 0.822 213 P CB 0.225 31.839 31.700 -0.143 0.000 0.784 214 A N 0.139 122.643 122.820 -0.525 0.000 1.978 214 A HA -0.178 4.117 4.320 -0.041 0.000 0.220 214 A C 2.134 179.549 177.584 -0.281 0.000 1.170 214 A CA 2.291 54.080 52.037 -0.412 0.000 0.636 214 A CB -1.373 17.354 19.000 -0.454 0.000 0.810 214 A HN 0.372 nan 8.150 nan 0.000 0.448 215 S N -2.295 113.211 115.700 -0.323 0.000 2.557 215 S HA 0.285 4.731 4.470 -0.041 0.000 0.223 215 S C 0.548 175.141 174.600 -0.011 0.000 0.969 215 S CA 0.697 58.888 58.200 -0.015 0.000 0.927 215 S CB -0.278 63.064 63.200 0.237 0.000 0.806 215 S HN 0.697 nan 8.310 nan 0.000 0.489 216 S N 1.104 116.763 115.700 -0.069 0.000 3.614 216 S HA -0.126 4.320 4.470 -0.041 0.000 0.360 216 S C -0.028 174.564 174.600 -0.013 0.000 1.023 216 S CA 1.054 59.229 58.200 -0.042 0.000 1.114 216 S CB -2.147 61.035 63.200 -0.029 0.000 0.907 216 S HN 0.816 nan 8.310 nan 0.000 0.470 217 T N 1.312 115.868 114.554 0.004 0.000 2.841 217 T HA 0.623 4.948 4.350 -0.041 0.000 0.283 217 T C -0.313 174.386 174.700 -0.002 0.000 1.000 217 T CA -0.749 61.361 62.100 0.016 0.000 0.977 217 T CB 2.219 71.118 68.868 0.052 0.000 0.979 217 T HN 0.330 nan 8.240 nan 0.000 0.446 218 K N 1.794 122.181 120.400 -0.022 0.000 2.422 218 K HA 0.748 5.043 4.320 -0.041 0.000 0.251 218 K C -1.385 175.183 176.600 -0.054 0.000 0.933 218 K CA -0.853 55.406 56.287 -0.045 0.000 0.798 218 K CB 1.912 34.383 32.500 -0.048 0.000 1.238 218 K HN 0.474 nan 8.250 nan 0.000 0.428 219 V N 1.704 121.569 119.914 -0.082 0.000 2.709 219 V HA 0.561 4.657 4.120 -0.041 0.000 0.308 219 V C -1.726 174.308 176.094 -0.101 0.000 1.062 219 V CA -0.584 61.667 62.300 -0.081 0.000 0.901 219 V CB 1.938 33.709 31.823 -0.087 0.000 1.003 219 V HN 0.811 nan 8.190 nan 0.000 0.425 220 D N 4.299 124.653 120.400 -0.077 0.000 2.256 220 D HA 0.484 5.100 4.640 -0.041 0.000 0.240 220 D C -0.822 175.443 176.300 -0.058 0.000 1.062 220 D CA -0.293 53.659 54.000 -0.080 0.000 0.832 220 D CB 2.167 42.937 40.800 -0.050 0.000 1.135 220 D HN 0.562 nan 8.370 nan 0.000 0.484 221 K N 1.696 122.051 120.400 -0.075 0.000 2.507 221 K HA 0.177 4.472 4.320 -0.041 0.000 0.253 221 K C -0.511 176.102 176.600 0.023 0.000 0.969 221 K CA -0.662 55.611 56.287 -0.025 0.000 0.908 221 K CB 1.162 33.639 32.500 -0.037 0.000 1.127 221 K HN 0.142 nan 8.250 nan 0.000 0.437 222 K N 5.191 125.632 120.400 0.069 0.000 2.350 222 K HA 0.172 4.467 4.320 -0.041 0.000 0.279 222 K C -0.065 176.647 176.600 0.188 0.000 1.027 222 K CA -0.428 55.938 56.287 0.132 0.000 0.969 222 K CB 0.459 33.032 32.500 0.121 0.000 0.954 222 K HN 0.443 nan 8.250 nan 0.000 0.474 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.197 63.100 0.162 0.000 0.800 227 P CB 0.000 31.613 31.700 -0.145 0.000 0.726