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 2cd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 N N 1.474 120.220 118.700 0.077 0.000 2.124 2 N HA 0.000 4.721 4.740 -0.032 0.000 0.188 2 N C -0.233 175.463 175.510 0.311 0.000 1.045 2 N CA 2.063 55.206 53.050 0.155 0.000 0.846 2 N CB 0.193 38.725 38.487 0.075 0.000 1.020 2 N HN 0.601 nan 8.380 nan 0.000 0.432 3 Q N 0.584 120.523 119.800 0.232 0.000 2.337 3 Q HA 0.216 4.537 4.340 -0.032 0.000 0.260 3 Q C -0.136 175.967 176.000 0.172 0.000 0.982 3 Q CA -0.558 55.447 55.803 0.336 0.000 0.734 3 Q CB 1.699 30.618 28.738 0.301 0.000 1.272 3 Q HN 0.276 nan 8.270 nan 0.000 0.461 4 Q N 3.725 123.590 119.800 0.110 0.000 1.990 4 Q HA 0.155 4.476 4.340 -0.032 0.000 0.195 4 Q C -0.210 175.836 176.000 0.078 0.000 0.977 4 Q CA 1.220 56.996 55.803 -0.045 0.000 0.828 4 Q CB 0.309 28.834 28.738 -0.355 0.000 0.896 4 Q HN 0.568 nan 8.270 nan 0.000 0.447 5 K N 0.755 121.261 120.400 0.175 0.000 2.230 5 K HA 0.231 4.532 4.320 -0.032 0.000 0.253 5 K C -0.300 176.370 176.600 0.116 0.000 1.008 5 K CA -0.163 56.211 56.287 0.145 0.000 0.910 5 K CB 0.908 33.517 32.500 0.181 0.000 0.994 5 K HN 0.157 nan 8.250 nan 0.000 0.495 6 S N 0.995 116.744 115.700 0.082 0.000 2.603 6 S HA 0.262 4.713 4.470 -0.032 0.000 0.268 6 S C -0.012 174.600 174.600 0.021 0.000 1.317 6 S CA -0.623 57.615 58.200 0.063 0.000 1.012 6 S CB 0.353 63.593 63.200 0.066 0.000 0.926 6 S HN 0.275 nan 8.310 nan 0.000 0.539 7 L N 1.724 122.951 121.223 0.007 0.000 2.334 7 L HA 0.556 4.877 4.340 -0.032 0.000 0.272 7 L C -0.114 176.725 176.870 -0.052 0.000 1.020 7 L CA -0.603 54.208 54.840 -0.048 0.000 0.812 7 L CB 1.872 43.896 42.059 -0.057 0.000 1.264 7 L HN 0.510 nan 8.230 nan 0.000 0.439 8 T N 2.734 117.212 114.554 -0.127 0.000 2.848 8 T HA 0.470 4.801 4.350 -0.032 0.000 0.285 8 T C -0.650 174.071 174.700 0.034 0.000 0.995 8 T CA -0.413 61.617 62.100 -0.117 0.000 0.970 8 T CB 1.969 70.678 68.868 -0.264 0.000 0.976 8 T HN 0.354 nan 8.240 nan 0.000 0.441 9 L N 4.286 125.556 121.223 0.078 0.000 2.309 9 L HA 0.751 5.072 4.340 -0.032 0.000 0.282 9 L C -0.968 176.015 176.870 0.188 0.000 1.036 9 L CA -0.891 54.052 54.840 0.172 0.000 0.806 9 L CB 0.846 42.955 42.059 0.082 0.000 1.220 9 L HN 0.689 nan 8.230 nan 0.000 0.429 10 I N 5.711 126.480 120.570 0.331 0.000 2.436 10 I HA 0.627 4.778 4.170 -0.032 0.000 0.289 10 I C -1.544 174.765 176.117 0.320 0.000 1.010 10 I CA -0.468 61.010 61.300 0.295 0.000 1.098 10 I CB 1.870 40.050 38.000 0.301 0.000 1.266 10 I HN 0.493 nan 8.210 nan 0.000 0.434 11 V N 6.487 126.500 119.914 0.165 0.000 3.147 11 V HA 0.895 4.995 4.120 -0.032 0.000 0.306 11 V C -1.379 174.780 176.094 0.109 0.000 1.209 11 V CA -0.260 62.114 62.300 0.123 0.000 1.023 11 V CB 2.254 33.913 31.823 -0.274 0.000 1.059 11 V HN 0.843 nan 8.190 nan 0.000 0.435 12 A N 6.119 129.029 122.820 0.150 0.000 2.335 12 A HA 0.880 5.181 4.320 -0.032 0.000 0.304 12 A C -1.283 176.378 177.584 0.129 0.000 1.118 12 A CA -0.483 51.614 52.037 0.099 0.000 0.757 12 A CB 1.133 20.213 19.000 0.134 0.000 1.188 12 A HN 1.454 nan 8.150 nan 0.000 0.460 13 L N 0.469 121.637 121.223 -0.091 0.000 2.415 13 L HA 0.866 5.187 4.340 -0.032 0.000 0.256 13 L C 0.014 176.729 176.870 -0.259 0.000 1.010 13 L CA -0.415 54.386 54.840 -0.064 0.000 0.826 13 L CB 0.538 42.535 42.059 -0.103 0.000 1.405 13 L HN 0.739 nan 8.230 nan 0.000 0.410 14 T N -2.722 111.739 114.554 -0.155 0.000 2.788 14 T HA 0.291 4.622 4.350 -0.032 0.000 0.280 14 T C 1.337 175.842 174.700 -0.325 0.000 0.984 14 T CA 0.490 62.456 62.100 -0.223 0.000 0.972 14 T CB 0.549 69.392 68.868 -0.042 0.000 1.039 14 T HN 0.924 nan 8.240 nan 0.000 0.530 15 T N -1.577 112.789 114.554 -0.314 0.000 3.025 15 T HA -0.034 4.297 4.350 -0.032 0.000 0.270 15 T C 1.625 176.160 174.700 -0.276 0.000 1.126 15 T CA 0.901 62.790 62.100 -0.351 0.000 1.105 15 T CB -0.546 68.204 68.868 -0.197 0.000 0.884 15 T HN 0.481 nan 8.240 nan 0.000 0.522 16 S N 0.193 115.835 115.700 -0.097 0.000 2.557 16 S HA 0.306 4.757 4.470 -0.032 0.000 0.223 16 S C -0.291 174.532 174.600 0.372 0.000 0.969 16 S CA -0.699 57.587 58.200 0.142 0.000 0.927 16 S CB -0.506 62.823 63.200 0.215 0.000 0.806 16 S HN 0.630 nan 8.310 nan 0.000 0.489 17 Y N -0.686 119.683 120.300 0.115 0.000 4.729 17 Y HA -0.228 4.304 4.550 -0.031 0.000 0.239 17 Y C 0.991 177.028 175.900 0.228 0.000 1.043 17 Y CA 0.269 58.472 58.100 0.172 0.000 2.045 17 Y CB -2.121 36.474 38.460 0.225 0.000 1.599 17 Y HN 0.334 nan 8.280 nan 0.000 0.655 18 G N 1.109 110.010 108.800 0.170 0.000 2.406 18 G HA2 0.451 4.391 3.960 -0.032 0.000 0.251 18 G HA3 0.451 4.391 3.960 -0.032 0.000 0.251 18 G C 0.961 175.836 174.900 -0.042 0.000 1.271 18 G CA 0.090 45.025 45.100 -0.276 0.000 0.859 18 G HN 0.727 nan 8.290 nan 0.000 0.540 19 I N -0.218 120.268 120.570 -0.139 0.000 4.655 19 I HA 0.544 4.695 4.170 -0.032 0.000 0.333 19 I C 0.620 176.615 176.117 -0.204 0.000 1.312 19 I CA -0.147 61.168 61.300 0.024 0.000 1.270 19 I CB 0.870 38.983 38.000 0.187 0.000 1.318 19 I HN 0.622 nan 8.210 nan 0.000 0.456 20 G N 1.179 109.795 108.800 -0.305 0.000 2.576 20 G HA2 0.659 4.600 3.960 -0.032 0.000 0.290 20 G HA3 0.659 4.600 3.960 -0.032 0.000 0.290 20 G C -1.926 172.788 174.900 -0.310 0.000 1.442 20 G CA -0.787 44.106 45.100 -0.346 0.000 0.792 20 G HN 0.157 nan 8.290 nan 0.000 0.491 21 R N -0.092 120.250 120.500 -0.263 0.000 2.535 21 R HA 0.472 4.792 4.340 -0.032 0.000 0.274 21 R C -0.279 175.947 176.300 -0.124 0.000 1.090 21 R CA -0.034 55.960 56.100 -0.175 0.000 0.930 21 R CB 1.402 31.620 30.300 -0.137 0.000 1.223 21 R HN 1.137 nan 8.270 nan 0.000 0.441 22 S N 2.684 118.340 115.700 -0.073 0.000 3.550 22 S HA -0.221 4.230 4.470 -0.032 0.000 0.372 22 S C 0.318 174.876 174.600 -0.070 0.000 0.966 22 S CA 1.265 59.435 58.200 -0.050 0.000 1.229 22 S CB -1.236 61.945 63.200 -0.033 0.000 0.917 22 S HN 0.989 nan 8.310 nan 0.000 0.496 23 N N -0.681 117.971 118.700 -0.079 0.000 2.714 23 N HA -0.215 4.506 4.740 -0.032 0.000 0.250 23 N C -0.336 175.104 175.510 -0.118 0.000 1.117 23 N CA 1.429 54.429 53.050 -0.084 0.000 0.719 23 N CB -1.082 37.370 38.487 -0.058 0.000 1.081 23 N HN 0.867 nan 8.380 nan 0.000 0.557 24 S N -1.577 114.029 115.700 -0.156 0.000 2.651 24 S HA 0.759 5.210 4.470 -0.032 0.000 0.279 24 S C -0.891 173.515 174.600 -0.324 0.000 1.148 24 S CA -0.768 57.307 58.200 -0.208 0.000 0.837 24 S CB 0.680 63.779 63.200 -0.169 0.000 1.138 24 S HN 0.427 nan 8.310 nan 0.000 0.478 25 L N 1.373 122.337 121.223 -0.432 0.000 2.349 25 L HA 0.650 4.971 4.340 -0.032 0.000 0.275 25 L C -1.976 174.435 176.870 -0.765 0.000 1.115 25 L CA -1.340 53.024 54.840 -0.792 0.000 0.820 25 L CB 0.077 41.578 42.059 -0.931 0.000 1.135 25 L HN 0.404 nan 8.230 nan 0.000 0.445 26 P HA 0.135 nan 4.420 nan 0.000 0.255 26 P C -1.304 175.917 177.300 -0.131 0.000 1.427 26 P CA 0.169 63.029 63.100 -0.401 0.000 0.863 26 P CB -0.451 31.111 31.700 -0.230 0.000 1.444 27 W N -0.460 120.752 121.300 -0.147 0.000 3.075 27 W HA 0.573 5.214 4.660 -0.031 0.000 0.334 27 W C -1.319 175.058 176.519 -0.238 0.000 1.243 27 W CA -1.425 55.759 57.345 -0.270 0.000 1.170 27 W CB 0.621 29.669 29.460 -0.686 0.000 1.452 27 W HN -0.343 nan 8.180 nan 0.000 0.572 28 K N 2.300 122.748 120.400 0.080 0.000 2.473 28 K HA 0.595 4.896 4.320 -0.032 0.000 0.246 28 K C -1.437 175.174 176.600 0.018 0.000 1.011 28 K CA -0.703 55.612 56.287 0.046 0.000 0.984 28 K CB 1.142 33.685 32.500 0.070 0.000 1.250 28 K HN 0.286 nan 8.250 nan 0.000 0.454 29 L N 3.312 124.534 121.223 -0.002 0.000 2.366 29 L HA 0.274 4.595 4.340 -0.032 0.000 0.266 29 L C 1.161 178.019 176.870 -0.020 0.000 1.010 29 L CA -0.156 54.645 54.840 -0.065 0.000 0.879 29 L CB 1.318 43.197 42.059 -0.300 0.000 1.228 29 L HN 0.530 nan 8.230 nan 0.000 0.439 30 K N 1.650 122.066 120.400 0.027 0.000 2.026 30 K HA -0.092 4.208 4.320 -0.032 0.000 0.208 30 K C 1.389 178.035 176.600 0.076 0.000 1.048 30 K CA 1.425 57.734 56.287 0.036 0.000 0.929 30 K CB 0.338 32.868 32.500 0.051 0.000 0.713 30 K HN 0.446 nan 8.250 nan 0.000 0.439 31 K N 0.171 120.653 120.400 0.136 0.000 2.296 31 K HA -0.088 4.213 4.320 -0.032 0.000 0.200 31 K C 1.956 178.718 176.600 0.270 0.000 1.048 31 K CA 0.548 56.960 56.287 0.208 0.000 0.966 31 K CB 0.177 32.823 32.500 0.245 0.000 0.754 31 K HN 0.161 nan 8.250 nan 0.000 0.466 32 E N 1.210 121.506 120.200 0.160 0.000 2.051 32 E HA -0.102 4.229 4.350 -0.032 0.000 0.189 32 E C 1.888 178.596 176.600 0.181 0.000 0.979 32 E CA 0.638 57.103 56.400 0.108 0.000 0.803 32 E CB 0.133 29.600 29.700 -0.388 0.000 0.761 32 E HN 0.084 nan 8.360 nan 0.000 0.451 33 I N 1.441 122.059 120.570 0.079 0.000 2.614 33 I HA -0.163 3.988 4.170 -0.032 0.000 0.258 33 I C 2.023 178.214 176.117 0.124 0.000 1.189 33 I CA 0.945 62.279 61.300 0.056 0.000 1.462 33 I CB -0.825 37.117 38.000 -0.098 0.000 1.092 33 I HN -0.037 nan 8.210 nan 0.000 0.442 34 S N -0.337 115.436 115.700 0.122 0.000 2.406 34 S HA -0.189 4.262 4.470 -0.032 0.000 0.228 34 S C 1.918 176.591 174.600 0.121 0.000 1.020 34 S CA 0.673 58.936 58.200 0.105 0.000 0.965 34 S CB -0.422 62.837 63.200 0.098 0.000 0.798 34 S HN 0.531 nan 8.310 nan 0.000 0.488 35 Y N 1.675 122.000 120.300 0.041 0.000 2.242 35 Y HA -0.112 4.394 4.550 -0.073 0.000 0.291 35 Y C 1.940 177.812 175.900 -0.047 0.000 1.137 35 Y CA 1.172 59.226 58.100 -0.077 0.000 1.181 35 Y CB -0.527 37.807 38.460 -0.209 0.000 0.989 35 Y HN 0.250 nan 8.280 nan 0.000 0.527 36 F N 1.597 121.506 119.950 -0.068 0.000 2.069 36 F HA -0.224 4.285 4.527 -0.030 0.000 0.298 36 F C 2.470 178.121 175.800 -0.247 0.000 1.113 36 F CA 2.526 60.427 58.000 -0.166 0.000 1.214 36 F CB -0.705 38.270 39.000 -0.042 0.000 0.978 36 F HN 0.046 nan 8.300 nan 0.000 0.474 37 K N 0.396 120.805 120.400 0.014 0.000 2.063 37 K HA -0.264 4.037 4.320 -0.032 0.000 0.208 37 K C 2.503 178.953 176.600 -0.250 0.000 1.048 37 K CA 1.706 57.923 56.287 -0.117 0.000 0.928 37 K CB -0.382 32.149 32.500 0.051 0.000 0.713 37 K HN 0.365 nan 8.250 nan 0.000 0.442 38 R N 0.375 120.734 120.500 -0.236 0.000 2.070 38 R HA -0.129 4.192 4.340 -0.032 0.000 0.232 38 R C 2.062 178.182 176.300 -0.300 0.000 1.138 38 R CA 1.906 57.871 56.100 -0.225 0.000 0.936 38 R CB -0.428 29.750 30.300 -0.204 0.000 0.839 38 R HN 0.098 nan 8.270 nan 0.000 0.429 39 V N 0.968 120.571 119.914 -0.518 0.000 2.255 39 V HA -0.280 3.821 4.120 -0.032 0.000 0.247 39 V C 2.501 178.244 176.094 -0.585 0.000 1.051 39 V CA 2.433 64.429 62.300 -0.508 0.000 1.018 39 V CB -0.991 30.423 31.823 -0.681 0.000 0.641 39 V HN 0.738 nan 8.190 nan 0.000 0.445 40 T N -3.121 110.887 114.554 -0.910 0.000 3.072 40 T HA -0.067 4.264 4.350 -0.032 0.000 0.266 40 T C 1.655 176.055 174.700 -0.501 0.000 1.127 40 T CA 1.470 62.910 62.100 -1.100 0.000 1.107 40 T CB -0.065 68.071 68.868 -1.220 0.000 0.910 40 T HN 0.406 nan 8.240 nan 0.000 0.513 41 S N 0.093 115.606 115.700 -0.312 0.000 2.497 41 S HA 0.325 4.776 4.470 -0.032 0.000 0.221 41 S C 0.186 174.734 174.600 -0.086 0.000 1.037 41 S CA -0.794 57.312 58.200 -0.156 0.000 0.920 41 S CB -0.262 62.866 63.200 -0.121 0.000 0.800 41 S HN 0.588 nan 8.310 nan 0.000 0.505 42 F N 5.096 124.927 119.950 -0.199 0.000 2.571 42 F HA 0.303 4.862 4.527 0.054 0.000 0.390 42 F C -0.166 175.549 175.800 -0.142 0.000 1.043 42 F CA -0.539 57.361 58.000 -0.166 0.000 1.164 42 F CB 0.375 39.261 39.000 -0.190 0.000 1.049 42 F HN -0.051 nan 8.300 nan 0.000 0.552 43 V N 5.152 124.425 119.914 -1.068 0.000 2.638 43 V HA 0.611 4.712 4.120 -0.032 0.000 0.306 43 V C -2.767 172.674 176.094 -1.088 0.000 1.052 43 V CA -2.656 59.092 62.300 -0.919 0.000 0.885 43 V CB 1.451 33.017 31.823 -0.427 0.000 0.999 43 V HN 0.606 nan 8.190 nan 0.000 0.424 44 P HA 0.159 nan 4.420 nan 0.000 0.265 44 P C 1.198 178.379 177.300 -0.199 0.000 1.187 44 P CA 0.367 63.225 63.100 -0.403 0.000 0.766 44 P CB 0.594 32.193 31.700 -0.169 0.000 0.820 45 T N 1.666 116.187 114.554 -0.055 0.000 2.620 45 T HA -0.248 4.083 4.350 -0.032 0.000 0.267 45 T C 1.279 176.017 174.700 0.064 0.000 1.044 45 T CA 1.634 63.739 62.100 0.009 0.000 1.161 45 T CB -0.796 68.127 68.868 0.092 0.000 0.862 45 T HN 0.362 nan 8.240 nan 0.000 0.438 46 F N 1.928 121.886 119.950 0.013 0.000 2.113 46 F HA -0.061 4.444 4.527 -0.036 0.000 0.297 46 F C 1.978 177.844 175.800 0.110 0.000 1.103 46 F CA 1.348 59.401 58.000 0.088 0.000 1.248 46 F CB -0.145 38.885 39.000 0.050 0.000 0.999 46 F HN 0.154 nan 8.300 nan 0.000 0.475 47 D N -0.821 119.607 120.400 0.046 0.000 2.363 47 D HA -0.058 4.563 4.640 -0.032 0.000 0.226 47 D C 2.278 178.520 176.300 -0.095 0.000 1.020 47 D CA 0.552 54.534 54.000 -0.030 0.000 0.892 47 D CB -0.159 40.620 40.800 -0.034 0.000 0.900 47 D HN 0.207 nan 8.370 nan 0.000 0.531 48 S N 0.505 116.117 115.700 -0.147 0.000 2.387 48 S HA -0.168 4.283 4.470 -0.032 0.000 0.230 48 S C 1.587 176.004 174.600 -0.305 0.000 1.035 48 S CA 0.734 58.771 58.200 -0.271 0.000 1.014 48 S CB -0.288 62.689 63.200 -0.371 0.000 0.836 48 S HN 0.221 nan 8.310 nan 0.000 0.466 49 F N 2.008 121.857 119.950 -0.169 0.000 2.065 49 F HA -0.185 4.325 4.527 -0.028 0.000 0.298 49 F C 2.652 178.387 175.800 -0.108 0.000 1.112 49 F CA 1.624 59.535 58.000 -0.147 0.000 1.212 49 F CB -0.233 38.648 39.000 -0.198 0.000 0.975 49 F HN 0.327 nan 8.300 nan 0.000 0.476 50 E N -1.273 118.961 120.200 0.058 0.000 2.364 50 E HA 0.128 4.459 4.350 -0.032 0.000 0.203 50 E C 0.597 177.185 176.600 -0.020 0.000 0.888 50 E CA 0.259 56.672 56.400 0.023 0.000 0.989 50 E CB -0.590 29.126 29.700 0.027 0.000 0.985 50 E HN 0.130 nan 8.360 nan 0.000 0.499 51 S N 1.420 117.091 115.700 -0.048 0.000 2.562 51 S HA 0.373 4.824 4.470 -0.032 0.000 0.281 51 S C 0.057 174.593 174.600 -0.106 0.000 1.333 51 S CA -0.087 58.068 58.200 -0.076 0.000 1.052 51 S CB 0.580 63.727 63.200 -0.089 0.000 0.884 51 S HN 0.374 nan 8.310 nan 0.000 0.506 52 M N 2.649 122.183 119.600 -0.111 0.000 2.575 52 M HA 0.490 4.951 4.480 -0.032 0.000 0.284 52 M C -1.691 174.547 176.300 -0.104 0.000 1.253 52 M CA -0.659 54.570 55.300 -0.118 0.000 0.861 52 M CB 1.647 34.169 32.600 -0.131 0.000 1.733 52 M HN 0.458 nan 8.290 nan 0.000 0.462 53 N N 0.806 119.466 118.700 -0.068 0.000 2.459 53 N HA 0.695 5.416 4.740 -0.032 0.000 0.288 53 N C -1.627 173.884 175.510 0.001 0.000 1.186 53 N CA -0.438 52.618 53.050 0.010 0.000 0.917 53 N CB 2.098 40.664 38.487 0.132 0.000 1.219 53 N HN 0.465 nan 8.380 nan 0.000 0.525 54 V N 0.705 120.654 119.914 0.058 0.000 2.555 54 V HA 0.483 4.584 4.120 -0.032 0.000 0.302 54 V C -0.270 175.915 176.094 0.151 0.000 1.038 54 V CA -0.893 61.437 62.300 0.050 0.000 0.887 54 V CB 1.832 33.645 31.823 -0.016 0.000 0.991 54 V HN 0.473 nan 8.190 nan 0.000 0.434 55 V N 3.450 123.442 119.914 0.131 0.000 2.444 55 V HA 0.663 4.764 4.120 -0.032 0.000 0.294 55 V C -0.660 175.515 176.094 0.135 0.000 1.022 55 V CA -0.644 61.758 62.300 0.170 0.000 0.850 55 V CB 1.327 33.251 31.823 0.168 0.000 0.992 55 V HN 0.645 nan 8.190 nan 0.000 0.426 56 L N 6.694 127.993 121.223 0.126 0.000 2.307 56 L HA 0.817 5.138 4.340 -0.032 0.000 0.284 56 L C -0.013 176.902 176.870 0.074 0.000 1.023 56 L CA -0.474 54.410 54.840 0.074 0.000 0.810 56 L CB 1.679 43.759 42.059 0.036 0.000 1.231 56 L HN 0.885 nan 8.230 nan 0.000 0.423 57 M N 1.148 120.780 119.600 0.053 0.000 2.575 57 M HA 0.717 5.178 4.480 -0.032 0.000 0.284 57 M C -0.323 175.981 176.300 0.007 0.000 1.253 57 M CA -0.654 54.667 55.300 0.035 0.000 0.861 57 M CB 1.990 34.658 32.600 0.113 0.000 1.733 57 M HN 0.440 nan 8.290 nan 0.000 0.462 58 G N 0.952 109.738 108.800 -0.024 0.000 2.539 58 G HA2 0.366 4.307 3.960 -0.032 0.000 0.258 58 G HA3 0.366 4.307 3.960 -0.032 0.000 0.258 58 G C 0.445 175.364 174.900 0.032 0.000 1.202 58 G CA -0.261 44.825 45.100 -0.023 0.000 0.851 58 G HN 1.075 nan 8.290 nan 0.000 0.556 59 R N 0.673 121.188 120.500 0.026 0.000 2.070 59 R HA -0.080 4.241 4.340 -0.032 0.000 0.232 59 R C 2.060 178.431 176.300 0.118 0.000 1.138 59 R CA 1.882 58.029 56.100 0.078 0.000 0.936 59 R CB -0.450 29.869 30.300 0.031 0.000 0.839 59 R HN 0.496 nan 8.270 nan 0.000 0.429 60 K N -0.018 120.414 120.400 0.054 0.000 2.173 60 K HA -0.154 4.147 4.320 -0.032 0.000 0.207 60 K C 2.047 178.662 176.600 0.025 0.000 1.046 60 K CA 2.107 58.413 56.287 0.031 0.000 0.929 60 K CB -0.410 32.089 32.500 -0.001 0.000 0.720 60 K HN 0.398 nan 8.250 nan 0.000 0.453 61 T N 0.774 115.346 114.554 0.030 0.000 2.812 61 T HA -0.148 4.183 4.350 -0.032 0.000 0.264 61 T C 1.261 176.005 174.700 0.073 0.000 1.042 61 T CA 0.787 62.894 62.100 0.011 0.000 1.140 61 T CB -0.236 68.621 68.868 -0.018 0.000 0.870 61 T HN 0.461 nan 8.240 nan 0.000 0.445 62 W N 2.402 123.676 121.300 -0.043 0.000 2.333 62 W HA -0.176 4.464 4.660 -0.033 0.000 0.316 62 W C 1.760 178.263 176.519 -0.027 0.000 1.215 62 W CA 1.457 58.787 57.345 -0.025 0.000 1.278 62 W CB -0.266 29.184 29.460 -0.017 0.000 1.154 62 W HN 0.390 nan 8.180 nan 0.000 0.486 63 E N 0.267 120.511 120.200 0.073 0.000 2.085 63 E HA -0.255 4.076 4.350 -0.032 0.000 0.194 63 E C 2.243 178.767 176.600 -0.126 0.000 0.994 63 E CA 2.211 58.582 56.400 -0.048 0.000 0.801 63 E CB -0.509 29.207 29.700 0.028 0.000 0.743 63 E HN 0.231 nan 8.360 nan 0.000 0.453 64 S N 0.408 116.047 115.700 -0.101 0.000 2.555 64 S HA -0.030 4.421 4.470 -0.032 0.000 0.230 64 S C 0.857 175.365 174.600 -0.152 0.000 0.978 64 S CA 0.024 58.153 58.200 -0.119 0.000 0.934 64 S CB -0.365 62.769 63.200 -0.111 0.000 0.766 64 S HN 0.068 nan 8.310 nan 0.000 0.533 65 I N 2.702 123.152 120.570 -0.199 0.000 2.395 65 I HA 0.307 4.458 4.170 -0.032 0.000 0.289 65 I C -2.432 173.585 176.117 -0.167 0.000 1.023 65 I CA -2.750 58.433 61.300 -0.194 0.000 1.350 65 I CB 0.832 38.682 38.000 -0.250 0.000 1.409 65 I HN -0.027 nan 8.210 nan 0.000 0.507 66 P HA -0.019 nan 4.420 nan 0.000 0.262 66 P C 0.831 178.081 177.300 -0.083 0.000 1.199 66 P CA 0.052 63.159 63.100 0.011 0.000 0.763 66 P CB 0.564 32.420 31.700 0.260 0.000 0.790 67 L N 3.354 124.490 121.223 -0.145 0.000 2.230 67 L HA -0.308 4.013 4.340 -0.032 0.000 0.217 67 L C 2.320 179.065 176.870 -0.208 0.000 1.090 67 L CA 1.878 56.608 54.840 -0.184 0.000 0.771 67 L CB -0.262 41.713 42.059 -0.139 0.000 0.892 67 L HN 0.456 nan 8.230 nan 0.000 0.438 68 Q N -1.222 118.418 119.800 -0.267 0.000 2.172 68 Q HA -0.183 4.138 4.340 -0.032 0.000 0.200 68 Q C 1.441 177.073 176.000 -0.613 0.000 0.964 68 Q CA 1.542 57.056 55.803 -0.481 0.000 0.855 68 Q CB -0.092 28.229 28.738 -0.695 0.000 0.918 68 Q HN 0.542 nan 8.270 nan 0.000 0.444 69 F N 0.273 120.158 119.950 -0.109 0.000 2.693 69 F HA 0.336 4.845 4.527 -0.029 0.000 0.303 69 F C 0.648 176.382 175.800 -0.110 0.000 1.097 69 F CA -0.057 57.888 58.000 -0.091 0.000 1.330 69 F CB 0.494 39.443 39.000 -0.086 0.000 1.067 69 F HN -0.106 nan 8.300 nan 0.000 0.565 70 R N 0.952 121.404 120.500 -0.079 0.000 2.562 70 R HA 0.414 4.735 4.340 -0.032 0.000 0.298 70 R C -2.623 173.616 176.300 -0.103 0.000 0.961 70 R CA -1.717 54.269 56.100 -0.190 0.000 0.881 70 R CB 1.316 31.306 30.300 -0.517 0.000 1.159 70 R HN -0.079 nan 8.270 nan 0.000 0.450 71 P HA 0.061 nan 4.420 nan 0.000 0.271 71 P C -0.677 176.698 177.300 0.126 0.000 1.233 71 P CA -0.292 62.926 63.100 0.196 0.000 0.789 71 P CB 0.510 32.415 31.700 0.342 0.000 0.951 72 L N 1.615 122.942 121.223 0.173 0.000 2.500 72 L HA 0.076 4.397 4.340 -0.032 0.000 0.272 72 L C 1.017 177.957 176.870 0.116 0.000 1.149 72 L CA -0.030 54.902 54.840 0.154 0.000 0.897 72 L CB -0.388 41.786 42.059 0.192 0.000 1.178 72 L HN 0.287 nan 8.230 nan 0.000 0.473 73 K N 2.513 122.971 120.400 0.097 0.000 2.469 73 K HA 0.110 4.411 4.320 -0.032 0.000 0.274 73 K C 1.216 177.837 176.600 0.035 0.000 0.983 73 K CA 0.613 56.937 56.287 0.061 0.000 0.974 73 K CB 0.315 32.851 32.500 0.059 0.000 0.913 73 K HN 0.872 nan 8.250 nan 0.000 0.493 74 G N 1.738 110.547 108.800 0.014 0.000 2.196 74 G HA2 -0.330 3.611 3.960 -0.032 0.000 0.268 74 G HA3 -0.330 3.611 3.960 -0.032 0.000 0.268 74 G C -0.072 174.812 174.900 -0.027 0.000 0.975 74 G CA 0.553 45.645 45.100 -0.014 0.000 0.648 74 G HN 0.583 nan 8.290 nan 0.000 0.538 75 R N -1.000 119.497 120.500 -0.005 0.000 2.744 75 R HA 0.649 4.970 4.340 -0.032 0.000 0.279 75 R C 0.063 176.368 176.300 0.008 0.000 0.977 75 R CA -1.054 55.040 56.100 -0.010 0.000 0.906 75 R CB 1.461 31.759 30.300 -0.002 0.000 1.197 75 R HN 0.168 nan 8.270 nan 0.000 0.463 76 I N 2.336 122.894 120.570 -0.020 0.000 2.452 76 I HA 0.063 4.214 4.170 -0.032 0.000 0.287 76 I C 0.024 176.176 176.117 0.058 0.000 1.079 76 I CA 0.289 61.587 61.300 -0.002 0.000 1.387 76 I CB 0.293 38.228 38.000 -0.108 0.000 1.404 76 I HN 0.361 nan 8.210 nan 0.000 0.522 77 N N 6.026 124.772 118.700 0.076 0.000 2.430 77 N HA 0.552 5.273 4.740 -0.032 0.000 0.292 77 N C -1.136 174.406 175.510 0.053 0.000 1.051 77 N CA -0.562 52.545 53.050 0.094 0.000 0.917 77 N CB 2.600 41.180 38.487 0.154 0.000 1.164 77 N HN 0.198 nan 8.380 nan 0.000 0.484 78 V N 1.891 121.833 119.914 0.046 0.000 2.686 78 V HA 0.318 4.419 4.120 -0.032 0.000 0.306 78 V C -0.144 175.915 176.094 -0.058 0.000 1.065 78 V CA -0.862 61.448 62.300 0.018 0.000 0.894 78 V CB 1.998 33.864 31.823 0.072 0.000 1.004 78 V HN 0.311 nan 8.190 nan 0.000 0.424 79 V N 5.209 125.029 119.914 -0.157 0.000 2.435 79 V HA 0.486 4.587 4.120 -0.032 0.000 0.290 79 V C -0.177 175.854 176.094 -0.104 0.000 1.030 79 V CA -0.589 61.606 62.300 -0.174 0.000 0.881 79 V CB 1.803 33.383 31.823 -0.406 0.000 0.983 79 V HN 0.607 nan 8.190 nan 0.000 0.445 80 I N 4.737 125.269 120.570 -0.062 0.000 2.304 80 I HA 0.470 4.620 4.170 -0.032 0.000 0.291 80 I C 0.246 176.334 176.117 -0.048 0.000 1.018 80 I CA 0.144 61.418 61.300 -0.043 0.000 1.260 80 I CB 0.818 38.804 38.000 -0.023 0.000 1.390 80 I HN 0.726 nan 8.210 nan 0.000 0.475 81 T N 3.909 118.430 114.554 -0.055 0.000 3.011 81 T HA 0.416 4.747 4.350 -0.032 0.000 0.303 81 T C 0.630 175.298 174.700 -0.054 0.000 0.997 81 T CA -0.814 61.255 62.100 -0.052 0.000 1.007 81 T CB 2.009 70.840 68.868 -0.061 0.000 1.017 81 T HN 0.430 nan 8.240 nan 0.000 0.443 82 R N 1.098 121.572 120.500 -0.044 0.000 2.313 82 R HA 0.198 4.519 4.340 -0.032 0.000 0.199 82 R C 0.235 176.507 176.300 -0.047 0.000 0.958 82 R CA 0.151 56.222 56.100 -0.050 0.000 1.047 82 R CB 0.112 30.391 30.300 -0.035 0.000 0.955 82 R HN 0.482 nan 8.270 nan 0.000 0.481 83 N N 1.073 119.748 118.700 -0.042 0.000 2.621 83 N HA 0.016 4.737 4.740 -0.032 0.000 0.271 83 N C -1.964 173.524 175.510 -0.038 0.000 1.181 83 N CA -0.610 52.419 53.050 -0.035 0.000 0.805 83 N CB 0.910 39.382 38.487 -0.024 0.000 1.351 83 N HN -0.029 nan 8.380 nan 0.000 0.539 84 E N 0.773 120.946 120.200 -0.044 0.000 2.101 84 E HA 0.452 4.783 4.350 -0.032 0.000 0.260 84 E C 0.086 176.665 176.600 -0.036 0.000 0.897 84 E CA -0.714 55.658 56.400 -0.047 0.000 0.744 84 E CB 1.127 30.792 29.700 -0.059 0.000 1.140 84 E HN 0.247 nan 8.360 nan 0.000 0.419 85 S N 2.686 118.369 115.700 -0.028 0.000 2.362 85 S HA 0.088 4.539 4.470 -0.032 0.000 0.221 85 S C 0.564 175.152 174.600 -0.021 0.000 1.032 85 S CA 1.048 59.237 58.200 -0.019 0.000 0.973 85 S CB -0.624 62.569 63.200 -0.011 0.000 0.849 85 S HN 0.577 nan 8.310 nan 0.000 0.465 86 L N -1.297 119.911 121.223 -0.025 0.000 2.947 86 L HA 0.835 5.155 4.340 -0.032 0.000 0.272 86 L C -1.954 174.887 176.870 -0.047 0.000 1.071 86 L CA -1.084 53.739 54.840 -0.028 0.000 0.987 86 L CB 0.507 42.558 42.059 -0.013 0.000 1.577 86 L HN -0.058 nan 8.230 nan 0.000 0.373 87 D N -0.390 119.979 120.400 -0.052 0.000 2.977 87 D HA 0.393 5.014 4.640 -0.032 0.000 0.220 87 D C -1.698 174.582 176.300 -0.034 0.000 1.267 87 D CA -0.284 53.661 54.000 -0.092 0.000 0.884 87 D CB 1.709 42.403 40.800 -0.177 0.000 1.667 87 D HN 0.837 nan 8.370 nan 0.000 0.536 88 L N 4.323 125.565 121.223 0.032 0.000 2.358 88 L HA 0.751 5.072 4.340 -0.032 0.000 0.274 88 L C -0.263 176.677 176.870 0.116 0.000 1.136 88 L CA 0.246 55.138 54.840 0.087 0.000 0.970 88 L CB -0.483 41.652 42.059 0.126 0.000 1.314 88 L HN 0.640 nan 8.230 nan 0.000 0.427 89 G N 3.151 111.973 108.800 0.036 0.000 2.682 89 G HA2 0.414 4.355 3.960 -0.032 0.000 0.290 89 G HA3 0.414 4.355 3.960 -0.032 0.000 0.290 89 G C -1.120 173.779 174.900 -0.002 0.000 1.425 89 G CA -0.662 44.455 45.100 0.028 0.000 0.807 89 G HN 0.548 nan 8.290 nan 0.000 0.482 90 N N -0.270 118.427 118.700 -0.004 0.000 2.703 90 N HA 0.494 5.215 4.740 -0.032 0.000 0.283 90 N C 0.408 175.900 175.510 -0.031 0.000 1.851 90 N CA 0.251 53.294 53.050 -0.012 0.000 0.826 90 N CB 1.492 39.982 38.487 0.006 0.000 1.239 90 N HN 1.285 nan 8.380 nan 0.000 0.495 91 G N 0.217 108.967 108.800 -0.083 0.000 2.148 91 G HA2 -0.134 3.807 3.960 -0.032 0.000 0.120 91 G HA3 -0.134 3.807 3.960 -0.032 0.000 0.120 91 G C -0.730 173.980 174.900 -0.316 0.000 1.034 91 G CA -0.604 44.418 45.100 -0.130 0.000 0.710 91 G HN 0.201 nan 8.290 nan 0.000 0.495 92 I N 3.014 123.383 120.570 -0.335 0.000 2.339 92 I HA 0.454 4.605 4.170 -0.032 0.000 0.290 92 I C 0.497 176.339 176.117 -0.457 0.000 0.994 92 I CA -1.409 59.656 61.300 -0.391 0.000 1.191 92 I CB 0.610 38.468 38.000 -0.237 0.000 1.343 92 I HN 0.134 nan 8.210 nan 0.000 0.458 93 H N 3.295 122.317 119.070 -0.081 0.000 2.495 93 H HA 0.508 5.045 4.556 -0.033 0.000 0.350 93 H C -0.259 174.978 175.328 -0.151 0.000 1.202 93 H CA -0.518 55.478 56.048 -0.087 0.000 1.322 93 H CB 1.867 31.611 29.762 -0.029 0.000 1.544 93 H HN 0.453 nan 8.280 nan 0.000 0.565 94 S N -0.495 115.219 115.700 0.024 0.000 2.526 94 S HA 0.707 5.158 4.470 -0.032 0.000 0.293 94 S C -1.173 173.416 174.600 -0.017 0.000 1.092 94 S CA -0.409 57.758 58.200 -0.055 0.000 0.980 94 S CB 1.094 64.244 63.200 -0.084 0.000 1.048 94 S HN 0.903 nan 8.310 nan 0.000 0.483 95 A N 3.408 126.208 122.820 -0.034 0.000 2.589 95 A HA 0.608 4.909 4.320 -0.032 0.000 0.296 95 A C 0.253 177.810 177.584 -0.044 0.000 1.062 95 A CA -0.512 51.514 52.037 -0.018 0.000 0.686 95 A CB 1.221 20.235 19.000 0.022 0.000 1.282 95 A HN 0.633 nan 8.150 nan 0.000 0.404 96 K N 0.463 120.805 120.400 -0.097 0.000 2.148 96 K HA 0.014 4.315 4.320 -0.032 0.000 0.204 96 K C 0.727 177.289 176.600 -0.062 0.000 1.050 96 K CA 1.880 58.067 56.287 -0.168 0.000 0.942 96 K CB -0.251 31.947 32.500 -0.504 0.000 0.724 96 K HN 1.140 nan 8.250 nan 0.000 0.446 97 S N -2.407 113.325 115.700 0.052 0.000 2.661 97 S HA 0.185 4.636 4.470 -0.032 0.000 0.268 97 S C 0.507 175.174 174.600 0.113 0.000 1.162 97 S CA -0.762 57.505 58.200 0.111 0.000 0.817 97 S CB 0.285 63.609 63.200 0.207 0.000 1.141 97 S HN -0.096 nan 8.310 nan 0.000 0.477 98 L N 1.395 122.669 121.223 0.086 0.000 2.012 98 L HA 0.006 4.327 4.340 -0.032 0.000 0.210 98 L C 1.921 178.813 176.870 0.037 0.000 1.073 98 L CA 2.232 57.094 54.840 0.036 0.000 0.748 98 L CB -1.020 41.058 42.059 0.032 0.000 0.891 98 L HN 0.819 nan 8.230 nan 0.000 0.431 99 D N -1.909 118.547 120.400 0.093 0.000 2.178 99 D HA -0.173 4.448 4.640 -0.032 0.000 0.202 99 D C 1.962 178.236 176.300 -0.043 0.000 0.974 99 D CA 1.222 55.251 54.000 0.048 0.000 0.841 99 D CB -0.023 40.799 40.800 0.036 0.000 0.953 99 D HN 0.508 nan 8.370 nan 0.000 0.478 100 H N 0.774 119.854 119.070 0.017 0.000 2.387 100 H HA 0.001 4.538 4.556 -0.032 0.000 0.299 100 H C 2.099 177.409 175.328 -0.029 0.000 1.090 100 H CA 1.528 57.575 56.048 -0.002 0.000 1.332 100 H CB -0.003 29.755 29.762 -0.006 0.000 1.386 100 H HN 0.096 nan 8.280 nan 0.000 0.516 101 A N 0.627 123.491 122.820 0.074 0.000 1.898 101 A HA -0.106 4.195 4.320 -0.032 0.000 0.216 101 A C 2.281 179.814 177.584 -0.085 0.000 1.181 101 A CA 1.229 53.260 52.037 -0.011 0.000 0.620 101 A CB -0.735 18.255 19.000 -0.016 0.000 0.819 101 A HN 0.326 nan 8.150 nan 0.000 0.442 102 L N -0.016 121.144 121.223 -0.104 0.000 2.083 102 L HA -0.244 4.077 4.340 -0.032 0.000 0.209 102 L C 2.687 179.456 176.870 -0.170 0.000 1.083 102 L CA 1.886 56.594 54.840 -0.221 0.000 0.752 102 L CB -0.799 41.181 42.059 -0.131 0.000 0.899 102 L HN 0.712 nan 8.230 nan 0.000 0.433 103 E N 0.721 120.899 120.200 -0.038 0.000 2.106 103 E HA -0.248 4.083 4.350 -0.032 0.000 0.192 103 E C 2.308 178.904 176.600 -0.007 0.000 0.984 103 E CA 1.019 57.433 56.400 0.024 0.000 0.806 103 E CB -0.536 29.163 29.700 -0.002 0.000 0.750 103 E HN 0.480 nan 8.360 nan 0.000 0.458 104 L N 0.853 122.048 121.223 -0.046 0.000 1.989 104 L HA -0.198 4.123 4.340 -0.032 0.000 0.211 104 L C 2.439 179.228 176.870 -0.135 0.000 1.071 104 L CA 1.441 56.225 54.840 -0.093 0.000 0.749 104 L CB -0.157 41.835 42.059 -0.111 0.000 0.890 104 L HN 0.205 nan 8.230 nan 0.000 0.431 105 L N -1.468 119.671 121.223 -0.140 0.000 2.083 105 L HA -0.238 4.083 4.340 -0.032 0.000 0.209 105 L C 2.439 179.344 176.870 0.058 0.000 1.083 105 L CA 1.053 55.868 54.840 -0.040 0.000 0.752 105 L CB -0.724 41.226 42.059 -0.181 0.000 0.899 105 L HN 0.266 nan 8.230 nan 0.000 0.433 106 Y N -0.293 120.033 120.300 0.043 0.000 2.439 106 Y HA -0.126 4.404 4.550 -0.033 0.000 0.292 106 Y C 2.724 178.624 175.900 -0.001 0.000 1.130 106 Y CA 0.797 58.917 58.100 0.033 0.000 1.254 106 Y CB -0.451 38.019 38.460 0.017 0.000 1.000 106 Y HN 0.145 nan 8.280 nan 0.000 0.554 107 R N -0.821 119.736 120.500 0.095 0.000 2.128 107 R HA -0.032 4.289 4.340 -0.032 0.000 0.211 107 R C 1.722 177.971 176.300 -0.085 0.000 1.067 107 R CA 1.470 57.574 56.100 0.007 0.000 1.010 107 R CB -0.196 30.097 30.300 -0.012 0.000 0.922 107 R HN 0.068 nan 8.270 nan 0.000 0.457 108 T N -0.321 114.121 114.554 -0.187 0.000 2.851 108 T HA -0.039 4.292 4.350 -0.032 0.000 0.262 108 T C -0.082 174.241 174.700 -0.630 0.000 1.043 108 T CA 1.045 62.863 62.100 -0.469 0.000 1.140 108 T CB -0.074 68.396 68.868 -0.665 0.000 0.872 108 T HN 0.213 nan 8.240 nan 0.000 0.446 109 Y N 1.670 121.972 120.300 0.004 0.000 2.723 109 Y HA 0.587 5.120 4.550 -0.029 0.000 0.374 109 Y C 1.100 177.038 175.900 0.064 0.000 1.062 109 Y CA -1.226 56.895 58.100 0.035 0.000 1.321 109 Y CB -0.002 38.476 38.460 0.032 0.000 1.405 109 Y HN 0.142 nan 8.280 nan 0.000 0.583 110 G N -0.245 108.613 108.800 0.098 0.000 2.975 110 G HA2 0.093 4.034 3.960 -0.032 0.000 0.159 110 G HA3 0.093 4.034 3.960 -0.032 0.000 0.159 110 G C 0.964 175.902 174.900 0.063 0.000 1.525 110 G CA -0.245 44.902 45.100 0.078 0.000 1.075 110 G HN 0.282 nan 8.290 nan 0.000 0.574 111 S N -0.247 115.474 115.700 0.033 0.000 2.446 111 S HA 0.002 4.453 4.470 -0.032 0.000 0.225 111 S C 2.007 176.619 174.600 0.021 0.000 1.016 111 S CA 0.888 59.103 58.200 0.025 0.000 0.943 111 S CB -0.043 63.164 63.200 0.013 0.000 0.786 111 S HN 0.476 nan 8.310 nan 0.000 0.508 112 E N 1.459 121.666 120.200 0.012 0.000 2.482 112 E HA 0.162 4.493 4.350 -0.032 0.000 0.196 112 E C 0.512 177.120 176.600 0.012 0.000 1.047 112 E CA 0.045 56.448 56.400 0.004 0.000 0.869 112 E CB 0.087 29.780 29.700 -0.010 0.000 0.836 112 E HN 0.126 nan 8.360 nan 0.000 0.520 113 S N -0.653 115.065 115.700 0.031 0.000 2.554 113 S HA 0.205 4.656 4.470 -0.032 0.000 0.278 113 S C 1.057 175.705 174.600 0.080 0.000 1.242 113 S CA -0.411 57.828 58.200 0.066 0.000 1.051 113 S CB 1.049 64.323 63.200 0.123 0.000 0.986 113 S HN 0.137 nan 8.310 nan 0.000 0.502 114 S N 2.418 118.169 115.700 0.085 0.000 2.388 114 S HA 0.026 4.477 4.470 -0.032 0.000 0.223 114 S C 0.528 175.178 174.600 0.083 0.000 1.034 114 S CA 0.171 58.412 58.200 0.069 0.000 0.963 114 S CB -0.123 63.112 63.200 0.058 0.000 0.827 114 S HN 0.569 nan 8.310 nan 0.000 0.481 115 V N 4.269 124.260 119.914 0.128 0.000 2.415 115 V HA 0.189 4.290 4.120 -0.032 0.000 0.267 115 V C -0.103 176.068 176.094 0.129 0.000 1.042 115 V CA -0.086 62.285 62.300 0.119 0.000 1.000 115 V CB 0.272 32.198 31.823 0.172 0.000 1.015 115 V HN 0.333 nan 8.190 nan 0.000 0.478 116 Q N 3.875 123.701 119.800 0.044 0.000 2.205 116 Q HA 0.548 4.869 4.340 -0.032 0.000 0.249 116 Q C -0.556 175.417 176.000 -0.046 0.000 0.948 116 Q CA -0.945 54.880 55.803 0.035 0.000 0.895 116 Q CB 2.161 30.917 28.738 0.030 0.000 1.249 116 Q HN 0.431 nan 8.270 nan 0.000 0.458 117 I N 1.796 122.354 120.570 -0.021 0.000 2.353 117 I HA 0.175 4.326 4.170 -0.032 0.000 0.293 117 I C 1.283 177.386 176.117 -0.023 0.000 0.992 117 I CA -0.266 61.001 61.300 -0.055 0.000 1.268 117 I CB 0.547 38.540 38.000 -0.012 0.000 1.387 117 I HN 0.682 nan 8.210 nan 0.000 0.478 118 N N 5.760 124.430 118.700 -0.051 0.000 2.531 118 N HA 0.198 4.919 4.740 -0.032 0.000 0.223 118 N C 0.195 175.682 175.510 -0.039 0.000 1.023 118 N CA -0.017 53.001 53.050 -0.054 0.000 1.124 118 N CB 0.790 39.215 38.487 -0.104 0.000 1.427 118 N HN 0.472 nan 8.380 nan 0.000 0.558 119 R N 0.349 120.827 120.500 -0.037 0.000 2.778 119 R HA 0.550 4.871 4.340 -0.032 0.000 0.277 119 R C -0.856 175.390 176.300 -0.089 0.000 0.977 119 R CA -0.576 55.478 56.100 -0.077 0.000 0.950 119 R CB 2.312 32.558 30.300 -0.090 0.000 1.165 119 R HN 0.285 nan 8.270 nan 0.000 0.474 120 I N 2.607 123.057 120.570 -0.200 0.000 2.378 120 I HA 0.343 4.493 4.170 -0.032 0.000 0.291 120 I C -0.933 175.005 176.117 -0.299 0.000 0.992 120 I CA -0.468 60.748 61.300 -0.141 0.000 1.154 120 I CB 1.079 39.016 38.000 -0.104 0.000 1.315 120 I HN 0.325 nan 8.210 nan 0.000 0.448 121 F N 5.195 125.167 119.950 0.038 0.000 2.482 121 F HA 0.474 4.981 4.527 -0.033 0.000 0.331 121 F C 0.001 175.843 175.800 0.071 0.000 1.115 121 F CA -0.883 57.156 58.000 0.065 0.000 0.955 121 F CB 1.925 40.948 39.000 0.038 0.000 1.136 121 F HN 0.009 nan 8.300 nan 0.000 0.452 122 V N 5.318 125.385 119.914 0.255 0.000 2.350 122 V HA 0.204 4.305 4.120 -0.032 0.000 0.276 122 V C 0.688 176.970 176.094 0.312 0.000 1.028 122 V CA -0.388 62.037 62.300 0.209 0.000 0.860 122 V CB 1.140 33.063 31.823 0.166 0.000 0.990 122 V HN 0.761 nan 8.190 nan 0.000 0.453 123 I N 2.291 122.996 120.570 0.225 0.000 3.941 123 I HA 0.757 4.908 4.170 -0.032 0.000 0.335 123 I C 0.749 176.856 176.117 -0.016 0.000 1.402 123 I CA 0.298 61.762 61.300 0.273 0.000 1.112 123 I CB -0.017 38.211 38.000 0.380 0.000 1.043 123 I HN 0.742 nan 8.210 nan 0.000 0.395 124 G N 0.456 108.971 108.800 -0.475 0.000 2.498 124 G HA2 0.102 4.043 3.960 -0.032 0.000 0.651 124 G HA3 0.102 4.043 3.960 -0.032 0.000 0.651 124 G C -0.060 174.568 174.900 -0.453 0.000 1.284 124 G CA -0.607 43.857 45.100 -1.060 0.000 0.950 124 G HN 0.622 nan 8.290 nan 0.000 0.511 125 G N -1.182 107.392 108.800 -0.376 0.000 2.489 125 G HA2 0.643 4.584 3.960 -0.032 0.000 0.271 125 G HA3 0.643 4.584 3.960 -0.032 0.000 0.271 125 G C 1.684 176.383 174.900 -0.336 0.000 1.427 125 G CA 1.380 46.270 45.100 -0.348 0.000 1.057 125 G HN 2.078 nan 8.290 nan 0.000 0.532 126 A N -1.205 121.604 122.820 -0.018 0.000 1.927 126 A HA -0.193 4.108 4.320 -0.032 0.000 0.220 126 A C 2.326 179.905 177.584 -0.009 0.000 1.185 126 A CA 2.403 54.493 52.037 0.089 0.000 0.639 126 A CB -0.743 18.306 19.000 0.082 0.000 0.820 126 A HN 0.693 nan 8.150 nan 0.000 0.451 127 Q N -1.452 118.324 119.800 -0.039 0.000 2.050 127 Q HA -0.163 4.158 4.340 -0.032 0.000 0.202 127 Q C 2.139 178.114 176.000 -0.042 0.000 0.980 127 Q CA 1.540 57.322 55.803 -0.034 0.000 0.840 127 Q CB -0.299 28.422 28.738 -0.029 0.000 0.898 127 Q HN 0.610 nan 8.270 nan 0.000 0.424 128 L N -0.563 120.606 121.223 -0.091 0.000 2.093 128 L HA -0.159 4.162 4.340 -0.032 0.000 0.208 128 L C 1.831 178.685 176.870 -0.027 0.000 1.085 128 L CA 1.545 56.334 54.840 -0.084 0.000 0.755 128 L CB -0.399 41.584 42.059 -0.128 0.000 0.904 128 L HN 0.155 nan 8.230 nan 0.000 0.435 129 Y N 0.098 120.367 120.300 -0.053 0.000 2.165 129 Y HA -0.275 4.255 4.550 -0.033 0.000 0.286 129 Y C 2.622 178.407 175.900 -0.191 0.000 1.155 129 Y CA 1.655 59.683 58.100 -0.120 0.000 1.164 129 Y CB -0.821 37.482 38.460 -0.261 0.000 0.978 129 Y HN 0.240 nan 8.280 nan 0.000 0.513 130 K N 0.683 121.068 120.400 -0.024 0.000 2.002 130 K HA -0.111 4.189 4.320 -0.032 0.000 0.209 130 K C 2.207 178.806 176.600 -0.000 0.000 1.048 130 K CA 1.722 57.971 56.287 -0.063 0.000 0.930 130 K CB -0.857 31.608 32.500 -0.057 0.000 0.714 130 K HN 0.117 nan 8.250 nan 0.000 0.438 131 A N 0.615 123.450 122.820 0.025 0.000 1.940 131 A HA -0.035 4.266 4.320 -0.032 0.000 0.219 131 A C 2.398 180.041 177.584 0.098 0.000 1.176 131 A CA 2.203 54.275 52.037 0.059 0.000 0.631 131 A CB -1.087 17.945 19.000 0.054 0.000 0.814 131 A HN 0.486 nan 8.150 nan 0.000 0.446 132 A N -1.036 121.840 122.820 0.094 0.000 1.930 132 A HA -0.044 4.257 4.320 -0.032 0.000 0.217 132 A C 2.080 179.750 177.584 0.143 0.000 1.175 132 A CA 1.703 53.813 52.037 0.122 0.000 0.627 132 A CB -0.430 18.648 19.000 0.130 0.000 0.815 132 A HN 0.419 nan 8.150 nan 0.000 0.443 133 M N 0.024 119.679 119.600 0.091 0.000 2.358 133 M HA -0.084 4.377 4.480 -0.032 0.000 0.264 133 M C 0.591 176.948 176.300 0.095 0.000 1.064 133 M CA 1.111 56.458 55.300 0.078 0.000 1.093 133 M CB -1.125 31.454 32.600 -0.035 0.000 1.401 133 M HN 0.278 nan 8.290 nan 0.000 0.440 134 D N -1.434 119.021 120.400 0.091 0.000 2.350 134 D HA 0.009 4.630 4.640 -0.032 0.000 0.213 134 D C 0.420 176.776 176.300 0.093 0.000 1.031 134 D CA 0.290 54.339 54.000 0.082 0.000 0.861 134 D CB -0.223 40.614 40.800 0.062 0.000 0.926 134 D HN 0.383 nan 8.370 nan 0.000 0.520 135 H N 1.542 120.641 119.070 0.049 0.000 2.722 135 H HA 0.081 4.618 4.556 -0.031 0.000 0.328 135 H C -1.275 174.077 175.328 0.041 0.000 1.067 135 H CA -1.221 54.853 56.048 0.044 0.000 1.447 135 H CB 1.494 31.284 29.762 0.047 0.000 1.469 135 H HN -0.151 nan 8.280 nan 0.000 0.544 136 P HA -0.131 nan 4.420 nan 0.000 0.228 136 P C 0.195 177.547 177.300 0.086 0.000 1.151 136 P CA 1.052 64.126 63.100 -0.043 0.000 0.770 136 P CB 0.394 32.025 31.700 -0.116 0.000 0.786 137 K N -0.717 119.879 120.400 0.326 0.000 2.358 137 K HA 0.164 4.465 4.320 -0.032 0.000 0.197 137 K C 0.729 177.429 176.600 0.167 0.000 1.025 137 K CA -0.416 56.017 56.287 0.245 0.000 1.104 137 K CB 0.247 32.904 32.500 0.262 0.000 0.855 137 K HN 0.182 nan 8.250 nan 0.000 0.531 138 L N 3.767 125.101 121.223 0.184 0.000 2.315 138 L HA 0.088 4.409 4.340 -0.032 0.000 0.283 138 L C -0.091 176.859 176.870 0.134 0.000 1.089 138 L CA 0.896 55.824 54.840 0.147 0.000 0.833 138 L CB 0.526 42.694 42.059 0.181 0.000 1.170 138 L HN 0.162 nan 8.230 nan 0.000 0.442 139 D N 4.141 124.605 120.400 0.106 0.000 2.527 139 D HA 0.128 4.748 4.640 -0.032 0.000 0.224 139 D C 0.325 176.713 176.300 0.146 0.000 1.217 139 D CA -0.203 53.825 54.000 0.046 0.000 0.819 139 D CB 0.499 41.293 40.800 -0.010 0.000 1.061 139 D HN 0.498 nan 8.370 nan 0.000 0.515 140 R N 0.409 121.021 120.500 0.188 0.000 2.566 140 R HA 0.572 4.893 4.340 -0.032 0.000 0.271 140 R C -1.761 174.538 176.300 -0.001 0.000 1.071 140 R CA -0.622 55.529 56.100 0.084 0.000 0.915 140 R CB 1.473 31.647 30.300 -0.210 0.000 1.228 140 R HN -0.052 nan 8.270 nan 0.000 0.449 141 I N 4.969 125.499 120.570 -0.067 0.000 2.418 141 I HA 0.333 4.484 4.170 -0.032 0.000 0.287 141 I C -0.309 175.764 176.117 -0.073 0.000 1.008 141 I CA -0.910 60.236 61.300 -0.257 0.000 1.104 141 I CB 1.947 39.446 38.000 -0.835 0.000 1.264 141 I HN 0.399 nan 8.210 nan 0.000 0.438 142 M N 6.086 125.680 119.600 -0.010 0.000 2.206 142 M HA 0.483 4.943 4.480 -0.032 0.000 0.353 142 M C -0.066 176.323 176.300 0.148 0.000 1.242 142 M CA -0.352 55.027 55.300 0.133 0.000 1.179 142 M CB 0.505 33.231 32.600 0.210 0.000 1.374 142 M HN 0.581 nan 8.290 nan 0.000 0.427 143 A N 2.754 125.685 122.820 0.185 0.000 2.337 143 A HA 0.838 5.139 4.320 -0.032 0.000 0.329 143 A C -0.120 177.581 177.584 0.195 0.000 1.146 143 A CA -0.488 51.629 52.037 0.134 0.000 0.800 143 A CB 0.862 19.953 19.000 0.152 0.000 1.220 143 A HN 0.624 nan 8.150 nan 0.000 0.472 144 T N 3.771 118.387 114.554 0.103 0.000 2.772 144 T HA 0.437 4.768 4.350 -0.032 0.000 0.288 144 T C -0.140 174.456 174.700 -0.173 0.000 0.994 144 T CA -0.206 61.909 62.100 0.025 0.000 0.951 144 T CB 0.271 69.147 68.868 0.012 0.000 0.933 144 T HN 0.420 nan 8.240 nan 0.000 0.447 145 I N 4.427 124.854 120.570 -0.237 0.000 2.325 145 I HA 0.368 4.519 4.170 -0.032 0.000 0.291 145 I C 0.156 175.946 176.117 -0.545 0.000 1.019 145 I CA -0.668 60.361 61.300 -0.452 0.000 1.302 145 I CB 0.417 38.078 38.000 -0.565 0.000 1.401 145 I HN 0.583 nan 8.210 nan 0.000 0.485 146 I N 6.989 127.219 120.570 -0.566 0.000 2.312 146 I HA 0.161 4.312 4.170 -0.032 0.000 0.290 146 I C -0.567 175.314 176.117 -0.393 0.000 1.008 146 I CA -0.531 60.499 61.300 -0.449 0.000 1.226 146 I CB 0.639 38.229 38.000 -0.683 0.000 1.371 146 I HN 0.344 nan 8.210 nan 0.000 0.468 147 Y N 6.376 126.630 120.300 -0.077 0.000 2.736 147 Y HA 0.420 4.949 4.550 -0.035 0.000 0.339 147 Y C 0.253 176.145 175.900 -0.013 0.000 1.301 147 Y CA -0.397 57.670 58.100 -0.055 0.000 1.676 147 Y CB 0.086 38.508 38.460 -0.064 0.000 1.725 147 Y HN 0.422 nan 8.280 nan 0.000 0.466 148 K N 0.990 121.442 120.400 0.087 0.000 2.579 148 K HA 0.151 4.452 4.320 -0.032 0.000 0.257 148 K C -1.930 174.725 176.600 0.092 0.000 0.950 148 K CA -0.562 55.783 56.287 0.097 0.000 0.862 148 K CB 1.023 33.601 32.500 0.130 0.000 1.317 148 K HN 0.133 nan 8.250 nan 0.000 0.436 149 D N 4.584 125.038 120.400 0.090 0.000 2.551 149 D HA 0.217 4.838 4.640 -0.032 0.000 0.223 149 D C -0.442 175.946 176.300 0.147 0.000 1.144 149 D CA -0.110 53.956 54.000 0.110 0.000 1.025 149 D CB -0.117 40.743 40.800 0.100 0.000 1.085 149 D HN 0.385 nan 8.370 nan 0.000 0.506 150 I N 2.131 122.812 120.570 0.186 0.000 2.529 150 I HA 0.090 4.241 4.170 -0.032 0.000 0.284 150 I C 0.698 176.934 176.117 0.198 0.000 1.082 150 I CA -0.688 60.753 61.300 0.235 0.000 1.406 150 I CB 0.733 38.954 38.000 0.369 0.000 1.405 150 I HN 0.336 nan 8.210 nan 0.000 0.548 151 H N 5.531 124.676 119.070 0.124 0.000 2.929 151 H HA 0.259 4.796 4.556 -0.031 0.000 0.317 151 H C -1.013 174.347 175.328 0.053 0.000 1.031 151 H CA 0.045 56.154 56.048 0.102 0.000 1.466 151 H CB 0.423 30.234 29.762 0.082 0.000 1.482 151 H HN 0.593 nan 8.280 nan 0.000 0.561 152 C N 4.268 123.192 119.300 -0.627 0.000 2.994 152 C HA 0.221 4.662 4.460 -0.032 0.000 0.304 152 C C 0.363 174.989 174.990 -0.607 0.000 1.273 152 C CA -0.418 58.260 59.018 -0.566 0.000 1.537 152 C CB 1.919 29.315 27.740 -0.573 0.000 2.001 152 C HN 1.025 nan 8.230 nan 0.000 0.471 153 D N -0.500 119.670 120.400 -0.384 0.000 2.500 153 D HA 0.179 4.799 4.640 -0.032 0.000 0.218 153 D C -0.228 176.052 176.300 -0.032 0.000 1.140 153 D CA 0.264 54.206 54.000 -0.096 0.000 0.830 153 D CB 0.118 40.914 40.800 -0.007 0.000 1.055 153 D HN 0.240 nan 8.370 nan 0.000 0.512 154 V N 0.929 120.683 119.914 -0.267 0.000 2.540 154 V HA 0.520 4.621 4.120 -0.032 0.000 0.302 154 V C -1.055 174.810 176.094 -0.383 0.000 1.035 154 V CA -0.804 61.416 62.300 -0.132 0.000 0.873 154 V CB 1.515 33.282 31.823 -0.093 0.000 0.992 154 V HN -0.084 nan 8.190 nan 0.000 0.428 155 F N 2.763 122.756 119.950 0.071 0.000 2.522 155 F HA 0.576 5.085 4.527 -0.031 0.000 0.324 155 F C -0.141 175.752 175.800 0.155 0.000 1.077 155 F CA -0.868 57.209 58.000 0.127 0.000 0.944 155 F CB 1.670 40.725 39.000 0.092 0.000 1.175 155 F HN 0.443 nan 8.300 nan 0.000 0.468 156 F N 5.537 125.642 119.950 0.259 0.000 2.538 156 F HA 0.223 4.733 4.527 -0.029 0.000 0.371 156 F C -1.183 174.675 175.800 0.096 0.000 1.087 156 F CA -1.905 56.189 58.000 0.156 0.000 1.250 156 F CB 0.809 39.913 39.000 0.173 0.000 1.110 156 F HN 0.269 nan 8.300 nan 0.000 0.570 157 P HA -0.040 nan 4.420 nan 0.000 0.229 157 P C -0.288 176.879 177.300 -0.223 0.000 1.160 157 P CA 0.988 63.912 63.100 -0.293 0.000 0.777 157 P CB 0.600 32.128 31.700 -0.288 0.000 0.814 158 L N -0.213 120.883 121.223 -0.212 0.000 2.410 158 L HA 0.391 4.712 4.340 -0.032 0.000 0.270 158 L C -0.135 176.650 176.870 -0.142 0.000 0.983 158 L CA -0.811 53.940 54.840 -0.148 0.000 0.822 158 L CB 2.297 44.198 42.059 -0.264 0.000 1.285 158 L HN -0.380 nan 8.230 nan 0.000 0.409 159 K N 5.819 126.050 120.400 -0.281 0.000 2.307 159 K HA 0.083 4.384 4.320 -0.032 0.000 0.240 159 K C 0.707 177.237 176.600 -0.116 0.000 1.214 159 K CA -0.068 55.884 56.287 -0.558 0.000 1.149 159 K CB -0.155 32.098 32.500 -0.412 0.000 1.668 159 K HN 0.595 nan 8.250 nan 0.000 0.314 160 F N -0.164 119.609 119.950 -0.294 0.000 2.333 160 F HA -0.082 4.425 4.527 -0.034 0.000 0.300 160 F C 1.320 176.877 175.800 -0.405 0.000 1.083 160 F CA 0.622 58.334 58.000 -0.480 0.000 1.395 160 F CB -0.162 38.206 39.000 -1.053 0.000 1.056 160 F HN 0.057 nan 8.300 nan 0.000 0.529 161 R N 0.288 120.247 120.500 -0.901 0.000 2.317 161 R HA 0.095 4.416 4.340 -0.032 0.000 0.208 161 R C -0.464 175.792 176.300 -0.074 0.000 0.914 161 R CA -0.057 55.606 56.100 -0.729 0.000 1.060 161 R CB -0.351 29.427 30.300 -0.870 0.000 1.015 161 R HN 0.253 nan 8.270 nan 0.000 0.498 162 D N 0.796 121.238 120.400 0.070 0.000 2.313 162 D HA 0.021 4.642 4.640 -0.032 0.000 0.247 162 D C 0.849 177.261 176.300 0.187 0.000 1.094 162 D CA -0.112 53.980 54.000 0.153 0.000 0.925 162 D CB 1.058 41.952 40.800 0.158 0.000 1.188 162 D HN -0.199 nan 8.370 nan 0.000 0.430 163 K N 1.238 121.718 120.400 0.133 0.000 2.089 163 K HA -0.245 4.056 4.320 -0.032 0.000 0.210 163 K C 1.548 178.196 176.600 0.081 0.000 1.048 163 K CA 1.586 57.939 56.287 0.110 0.000 0.926 163 K CB 0.089 32.629 32.500 0.066 0.000 0.714 163 K HN 0.601 nan 8.250 nan 0.000 0.448 164 E N -1.134 119.079 120.200 0.021 0.000 2.265 164 E HA -0.206 4.125 4.350 -0.032 0.000 0.196 164 E C 0.981 177.417 176.600 -0.273 0.000 0.996 164 E CA 1.101 57.410 56.400 -0.151 0.000 0.832 164 E CB -0.251 29.301 29.700 -0.247 0.000 0.756 164 E HN 0.538 nan 8.360 nan 0.000 0.491 165 W N 1.515 122.902 121.300 0.145 0.000 3.132 165 W HA 0.170 4.812 4.660 -0.030 0.000 0.364 165 W C 2.107 178.794 176.519 0.280 0.000 1.129 165 W CA 0.204 57.689 57.345 0.233 0.000 1.815 165 W CB 0.757 30.405 29.460 0.314 0.000 1.099 165 W HN 0.118 nan 8.180 nan 0.000 0.605 166 S N -0.639 115.287 115.700 0.377 0.000 2.507 166 S HA -0.153 4.298 4.470 -0.032 0.000 0.235 166 S C 1.743 176.507 174.600 0.272 0.000 0.988 166 S CA 1.316 59.727 58.200 0.351 0.000 0.944 166 S CB -0.575 62.782 63.200 0.262 0.000 0.762 166 S HN 0.142 nan 8.310 nan 0.000 0.526 167 S N 0.127 115.949 115.700 0.203 0.000 2.528 167 S HA 0.207 4.658 4.470 -0.032 0.000 0.219 167 S C 1.516 176.206 174.600 0.150 0.000 0.985 167 S CA 0.292 58.576 58.200 0.140 0.000 0.914 167 S CB 0.048 63.293 63.200 0.076 0.000 0.776 167 S HN 0.411 nan 8.310 nan 0.000 0.526 168 V N -0.281 119.770 119.914 0.227 0.000 2.521 168 V HA 0.389 4.490 4.120 -0.032 0.000 0.239 168 V C -0.407 175.704 176.094 0.029 0.000 1.053 168 V CA -0.054 62.312 62.300 0.109 0.000 1.073 168 V CB -0.009 31.936 31.823 0.203 0.000 0.746 168 V HN 0.606 nan 8.190 nan 0.000 0.476 169 W N 2.318 123.830 121.300 0.353 0.000 2.361 169 W HA 0.589 5.229 4.660 -0.034 0.000 0.309 169 W C -0.222 176.613 176.519 0.528 0.000 1.122 169 W CA -0.668 56.928 57.345 0.419 0.000 1.208 169 W CB 1.011 30.732 29.460 0.435 0.000 1.246 169 W HN -0.051 nan 8.180 nan 0.000 0.490 170 K N 3.117 123.908 120.400 0.651 0.000 2.270 170 K HA 0.318 4.619 4.320 -0.032 0.000 0.255 170 K C -0.723 175.871 176.600 -0.009 0.000 0.936 170 K CA -1.347 55.129 56.287 0.315 0.000 0.809 170 K CB 2.096 34.682 32.500 0.143 0.000 1.131 170 K HN 0.397 nan 8.250 nan 0.000 0.427 171 K N 2.737 122.777 120.400 -0.600 0.000 2.258 171 K HA 0.090 4.391 4.320 -0.032 0.000 0.284 171 K C -0.255 176.080 176.600 -0.443 0.000 1.051 171 K CA -0.235 55.391 56.287 -1.102 0.000 0.923 171 K CB 0.707 32.379 32.500 -1.380 0.000 1.046 171 K HN 0.356 nan 8.250 nan 0.000 0.474 172 E N 3.161 123.175 120.200 -0.309 0.000 2.314 172 E HA 0.125 4.456 4.350 -0.032 0.000 0.262 172 E C -0.450 176.098 176.600 -0.085 0.000 1.093 172 E CA -0.452 55.867 56.400 -0.134 0.000 0.908 172 E CB 0.817 30.468 29.700 -0.081 0.000 1.091 172 E HN 0.481 nan 8.360 nan 0.000 0.425 173 K N 1.142 121.529 120.400 -0.022 0.000 2.414 173 K HA -0.050 4.251 4.320 -0.032 0.000 0.272 173 K C 1.357 178.003 176.600 0.077 0.000 0.993 173 K CA 0.007 56.318 56.287 0.039 0.000 0.964 173 K CB 0.479 33.009 32.500 0.050 0.000 0.925 173 K HN 0.515 nan 8.250 nan 0.000 0.487 174 H N 1.843 120.957 119.070 0.072 0.000 2.387 174 H HA -0.155 4.376 4.556 -0.042 0.000 0.299 174 H C 1.642 177.037 175.328 0.111 0.000 1.099 174 H CA 2.433 58.554 56.048 0.121 0.000 1.315 174 H CB 0.415 30.340 29.762 0.271 0.000 1.380 174 H HN 0.716 nan 8.280 nan 0.000 0.513 175 S N 0.632 116.394 115.700 0.103 0.000 2.382 175 S HA -0.172 4.279 4.470 -0.032 0.000 0.228 175 S C 1.607 176.217 174.600 0.017 0.000 1.027 175 S CA 1.413 59.644 58.200 0.051 0.000 0.991 175 S CB -0.318 62.924 63.200 0.069 0.000 0.823 175 S HN 0.650 nan 8.310 nan 0.000 0.469 176 D N 0.951 121.366 120.400 0.026 0.000 2.355 176 D HA 0.059 4.680 4.640 -0.032 0.000 0.218 176 D C 1.674 178.010 176.300 0.060 0.000 1.004 176 D CA -0.007 54.025 54.000 0.052 0.000 0.880 176 D CB -0.283 40.555 40.800 0.063 0.000 0.911 176 D HN 0.384 nan 8.370 nan 0.000 0.528 177 L N 0.885 122.098 121.223 -0.016 0.000 2.005 177 L HA -0.014 4.307 4.340 -0.032 0.000 0.207 177 L C 1.917 178.798 176.870 0.018 0.000 1.072 177 L CA 1.840 56.676 54.840 -0.006 0.000 0.744 177 L CB -0.965 41.029 42.059 -0.108 0.000 0.895 177 L HN -0.021 nan 8.230 nan 0.000 0.433 178 E N -0.370 119.765 120.200 -0.109 0.000 2.085 178 E HA -0.243 4.088 4.350 -0.032 0.000 0.194 178 E C 2.235 178.817 176.600 -0.030 0.000 0.994 178 E CA 1.664 58.019 56.400 -0.077 0.000 0.801 178 E CB -0.272 29.384 29.700 -0.074 0.000 0.743 178 E HN 0.721 nan 8.360 nan 0.000 0.453 179 S N 0.029 115.741 115.700 0.020 0.000 2.382 179 S HA -0.209 4.242 4.470 -0.032 0.000 0.228 179 S C 1.761 176.408 174.600 0.079 0.000 1.027 179 S CA 0.920 59.145 58.200 0.042 0.000 0.991 179 S CB -0.461 62.779 63.200 0.066 0.000 0.823 179 S HN 0.517 nan 8.310 nan 0.000 0.469 180 W N 2.328 123.614 121.300 -0.023 0.000 2.381 180 W HA -0.030 4.604 4.660 -0.043 0.000 0.301 180 W C 2.378 178.894 176.519 -0.006 0.000 1.205 180 W CA 1.824 59.183 57.345 0.023 0.000 1.285 180 W CB -0.251 29.233 29.460 0.041 0.000 1.133 180 W HN 0.271 nan 8.180 nan 0.000 0.521 181 V N -0.955 118.991 119.914 0.052 0.000 2.951 181 V HA 0.313 4.414 4.120 -0.032 0.000 0.255 181 V C 1.577 177.143 176.094 -0.881 0.000 1.088 181 V CA 1.926 64.075 62.300 -0.252 0.000 1.109 181 V CB -0.469 31.285 31.823 -0.116 0.000 0.724 181 V HN 0.592 nan 8.190 nan 0.000 0.471 182 G N 0.989 109.423 108.800 -0.610 0.000 2.527 182 G HA2 -0.278 3.663 3.960 -0.032 0.000 0.218 182 G HA3 -0.278 3.663 3.960 -0.032 0.000 0.218 182 G C 0.651 175.315 174.900 -0.394 0.000 1.177 182 G CA 0.684 45.367 45.100 -0.695 0.000 0.695 182 G HN 1.357 nan 8.290 nan 0.000 0.517 183 T N 0.098 114.419 114.554 -0.388 0.000 2.899 183 T HA 0.652 4.983 4.350 -0.032 0.000 0.284 183 T C 0.243 174.887 174.700 -0.093 0.000 1.004 183 T CA -0.003 61.985 62.100 -0.187 0.000 1.043 183 T CB 1.902 70.667 68.868 -0.171 0.000 1.013 183 T HN 0.522 nan 8.240 nan 0.000 0.518 184 K N 0.908 121.292 120.400 -0.027 0.000 2.202 184 K HA 0.579 4.880 4.320 -0.032 0.000 0.264 184 K C -0.709 175.935 176.600 0.073 0.000 1.010 184 K CA -0.776 55.533 56.287 0.036 0.000 0.940 184 K CB 1.161 33.694 32.500 0.054 0.000 0.983 184 K HN 0.407 nan 8.250 nan 0.000 0.475 185 V N 2.577 122.585 119.914 0.157 0.000 2.914 185 V HA 0.286 4.387 4.120 -0.032 0.000 0.314 185 V C -2.430 173.878 176.094 0.358 0.000 1.084 185 V CA -2.397 60.033 62.300 0.216 0.000 0.963 185 V CB 1.740 33.663 31.823 0.167 0.000 1.025 185 V HN 0.682 nan 8.190 nan 0.000 0.432 186 P HA 0.111 nan 4.420 nan 0.000 0.264 186 P C -0.548 176.868 177.300 0.194 0.000 1.193 186 P CA 0.283 63.519 63.100 0.227 0.000 0.763 186 P CB 0.177 31.989 31.700 0.186 0.000 0.810 187 H N 2.382 121.377 119.070 -0.125 0.000 2.509 187 H HA 0.371 4.902 4.556 -0.042 0.000 0.359 187 H C 1.102 176.287 175.328 -0.237 0.000 1.253 187 H CA 0.796 56.574 56.048 -0.450 0.000 1.373 187 H CB 0.772 30.245 29.762 -0.483 0.000 1.555 187 H HN 0.687 nan 8.280 nan 0.000 0.586 188 G N 2.034 110.443 108.800 -0.652 0.000 2.625 188 G HA2 -0.288 3.653 3.960 -0.032 0.000 0.311 188 G HA3 -0.288 3.653 3.960 -0.032 0.000 0.311 188 G C -0.512 174.226 174.900 -0.270 0.000 1.324 188 G CA 0.070 44.968 45.100 -0.337 0.000 0.918 188 G HN 0.705 nan 8.290 nan 0.000 0.556 189 K N -0.443 119.816 120.400 -0.235 0.000 2.401 189 K HA 0.367 4.668 4.320 -0.032 0.000 0.278 189 K C -0.003 176.412 176.600 -0.309 0.000 1.018 189 K CA 0.230 56.358 56.287 -0.266 0.000 0.981 189 K CB 0.835 33.188 32.500 -0.246 0.000 0.933 189 K HN 0.356 nan 8.250 nan 0.000 0.477 190 I N 2.252 122.532 120.570 -0.483 0.000 2.474 190 I HA 0.124 4.275 4.170 -0.032 0.000 0.294 190 I C 0.040 175.822 176.117 -0.559 0.000 1.005 190 I CA -0.548 60.401 61.300 -0.585 0.000 1.113 190 I CB 1.601 39.062 38.000 -0.898 0.000 1.289 190 I HN 0.533 nan 8.210 nan 0.000 0.436 191 N N 6.258 124.774 118.700 -0.307 0.000 2.443 191 N HA 0.275 4.996 4.740 -0.032 0.000 0.269 191 N C -1.379 174.099 175.510 -0.053 0.000 0.985 191 N CA -0.258 52.703 53.050 -0.149 0.000 0.921 191 N CB 1.714 40.147 38.487 -0.090 0.000 1.195 191 N HN 0.718 nan 8.380 nan 0.000 0.492 192 E N 3.536 123.781 120.200 0.075 0.000 2.255 192 E HA 0.152 4.483 4.350 -0.032 0.000 0.256 192 E C -1.083 175.678 176.600 0.268 0.000 0.887 192 E CA -0.332 56.174 56.400 0.177 0.000 0.782 192 E CB 0.508 30.375 29.700 0.278 0.000 1.214 192 E HN 0.527 nan 8.360 nan 0.000 0.417 193 D N 3.612 124.126 120.400 0.190 0.000 2.772 193 D HA -0.210 4.411 4.640 -0.032 0.000 0.233 193 D C 0.666 177.070 176.300 0.173 0.000 1.143 193 D CA 1.682 55.811 54.000 0.215 0.000 0.700 193 D CB -0.983 40.010 40.800 0.322 0.000 1.076 193 D HN 1.015 nan 8.370 nan 0.000 0.430 194 G N -1.222 107.611 108.800 0.056 0.000 2.217 194 G HA2 -0.322 3.618 3.960 -0.032 0.000 0.246 194 G HA3 -0.322 3.618 3.960 -0.032 0.000 0.246 194 G C 0.151 174.943 174.900 -0.179 0.000 0.990 194 G CA 0.324 45.347 45.100 -0.128 0.000 0.627 194 G HN 0.355 nan 8.290 nan 0.000 0.522 195 F N 1.378 121.348 119.950 0.033 0.000 2.450 195 F HA 0.664 5.172 4.527 -0.031 0.000 0.332 195 F C 0.055 175.869 175.800 0.024 0.000 1.093 195 F CA -1.644 56.378 58.000 0.037 0.000 1.003 195 F CB 1.369 40.386 39.000 0.029 0.000 1.151 195 F HN -0.103 nan 8.300 nan 0.000 0.474 196 D N 1.596 122.122 120.400 0.210 0.000 2.303 196 D HA 0.446 5.067 4.640 -0.032 0.000 0.236 196 D C -1.111 175.304 176.300 0.191 0.000 1.068 196 D CA -0.020 54.023 54.000 0.073 0.000 0.830 196 D CB 0.868 41.686 40.800 0.030 0.000 1.109 196 D HN 0.450 nan 8.370 nan 0.000 0.496 197 Y N -0.182 120.093 120.300 -0.042 0.000 2.625 197 Y HA 0.728 5.254 4.550 -0.041 0.000 0.338 197 Y C -1.031 174.709 175.900 -0.266 0.000 1.123 197 Y CA -1.287 56.707 58.100 -0.176 0.000 1.046 197 Y CB 1.486 39.718 38.460 -0.380 0.000 1.299 197 Y HN 0.230 nan 8.280 nan 0.000 0.464 198 E N 1.060 121.173 120.200 -0.145 0.000 2.372 198 E HA 0.494 4.825 4.350 -0.032 0.000 0.279 198 E C -2.190 174.219 176.600 -0.318 0.000 0.946 198 E CA -0.865 55.349 56.400 -0.311 0.000 0.769 198 E CB 1.715 31.389 29.700 -0.043 0.000 1.230 198 E HN 0.507 nan 8.360 nan 0.000 0.442 199 F N 1.879 121.816 119.950 -0.022 0.000 2.404 199 F HA 0.424 4.948 4.527 -0.005 0.000 0.345 199 F C 0.419 176.251 175.800 0.052 0.000 1.110 199 F CA -0.266 57.704 58.000 -0.050 0.000 1.130 199 F CB 1.150 40.018 39.000 -0.220 0.000 1.129 199 F HN 0.327 nan 8.300 nan 0.000 0.500 200 E N 2.678 123.057 120.200 0.298 0.000 2.393 200 E HA 0.567 4.898 4.350 -0.032 0.000 0.273 200 E C -1.252 175.498 176.600 0.250 0.000 0.918 200 E CA -1.130 55.413 56.400 0.239 0.000 0.773 200 E CB 3.263 33.168 29.700 0.343 0.000 1.275 200 E HN 0.596 nan 8.360 nan 0.000 0.451 201 M N 2.088 121.745 119.600 0.095 0.000 2.204 201 M HA 0.438 4.899 4.480 -0.032 0.000 0.293 201 M C -2.218 174.059 176.300 -0.037 0.000 0.994 201 M CA -0.470 54.875 55.300 0.075 0.000 0.925 201 M CB 1.165 33.761 32.600 -0.007 0.000 1.577 201 M HN 0.510 nan 8.290 nan 0.000 0.439 202 W N 3.012 124.331 121.300 0.032 0.000 2.666 202 W HA 0.728 5.368 4.660 -0.033 0.000 0.334 202 W C -0.277 176.374 176.519 0.220 0.000 1.051 202 W CA -0.071 57.361 57.345 0.145 0.000 1.224 202 W CB 2.103 31.636 29.460 0.122 0.000 1.405 202 W HN 0.670 nan 8.180 nan 0.000 0.513 203 T N -0.091 114.771 114.554 0.513 0.000 2.883 203 T HA 0.900 5.231 4.350 -0.032 0.000 0.296 203 T C -0.835 173.965 174.700 0.166 0.000 1.117 203 T CA -1.291 61.005 62.100 0.328 0.000 1.006 203 T CB 2.455 71.372 68.868 0.081 0.000 1.191 203 T HN 0.608 nan 8.240 nan 0.000 0.508 204 R N 0.202 120.584 120.500 -0.195 0.000 2.740 204 R HA 0.696 5.017 4.340 -0.032 0.000 0.273 204 R C -1.833 174.316 176.300 -0.251 0.000 0.998 204 R CA -0.881 54.947 56.100 -0.454 0.000 0.900 204 R CB 1.131 30.697 30.300 -1.224 0.000 1.223 204 R HN 0.427 nan 8.270 nan 0.000 0.466 205 D N 2.195 122.481 120.400 -0.190 0.000 2.304 205 D HA 0.270 4.891 4.640 -0.032 0.000 0.250 205 D C 0.260 176.492 176.300 -0.115 0.000 1.107 205 D CA -0.181 53.755 54.000 -0.107 0.000 0.885 205 D CB 1.074 41.835 40.800 -0.065 0.000 1.192 205 D HN 0.346 nan 8.370 nan 0.000 0.436 206 L N 0.000 121.181 121.223 -0.071 0.000 2.949 206 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 206 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 206 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502