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 2rc6_1_A DATA FIRST_RESID 7 DATA SEQUENCE PTREPQINLF KKSNPYKAKV ISNVLLTPET GTGKRPKKEG EALVHRIVLA DATA SEQUENCE IDHSAYPYVI GQSGGVIPPG EDPEKKAKGL ADVGYTVRLY SIASPSYSFG DATA SEQUENCE MKEDNIEFII KRDNIYXXNG NIQFKGVCSN YMCDLKPGDE VTMTGPSGKK DATA SEQUENCE FLLPNTDFSG DIMFLATGTG IAPFIGMSEE LLEHKLIKFT GNITLVYGAP DATA SEQUENCE YSDELVMMDY LKGLESKHKN FKLITAISRE EKNSFDGGRM YISHRVREQA DATA SEQUENCE EAVKKILNGG GRFYICGGPK GMEKGVIEEI QKISGNTGTY EEFKHHLEGA DATA SEQUENCE HQLFVETY 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 176.971 177.300 -0.549 0.000 1.155 7 P CA 0.000 62.504 63.100 -0.994 0.000 0.800 7 P CB 0.000 31.545 31.700 -0.258 0.000 0.726 8 T N 0.800 115.275 114.554 -0.130 0.000 0.749 8 T HA -0.160 4.262 4.350 0.119 0.000 0.750 8 T C 0.690 175.352 174.700 -0.063 0.000 0.989 8 T CA 1.130 63.255 62.100 0.041 0.000 3.962 8 T CB -0.603 68.282 68.868 0.029 0.000 2.235 8 T HN 0.638 nan 8.240 nan 0.000 0.384 9 R N 3.494 124.001 120.500 0.011 0.000 3.026 9 R HA 0.192 4.603 4.340 0.119 0.000 0.284 9 R C 0.645 176.920 176.300 -0.042 0.000 1.013 9 R CA 0.372 56.456 56.100 -0.027 0.000 1.188 9 R CB 0.152 30.467 30.300 0.025 0.000 1.151 9 R HN 0.813 nan 8.270 nan 0.000 0.514 10 E N 0.264 120.440 120.200 -0.040 0.000 7.319 10 E HA -0.108 4.314 4.350 0.119 0.000 0.251 10 E C -2.348 174.217 176.600 -0.057 0.000 0.944 10 E CA -0.187 56.191 56.400 -0.037 0.000 1.530 10 E CB -0.414 29.271 29.700 -0.025 0.000 0.918 10 E HN 0.441 nan 8.360 nan 0.000 0.271 11 P HA 0.005 nan 4.420 nan 0.000 0.271 11 P C -0.641 176.623 177.300 -0.060 0.000 1.220 11 P CA 0.420 63.488 63.100 -0.054 0.000 0.768 11 P CB 0.661 32.349 31.700 -0.020 0.000 0.848 12 Q N 2.201 121.947 119.800 -0.090 0.000 2.342 12 Q HA 0.664 5.076 4.340 0.119 0.000 0.267 12 Q C 0.014 175.951 176.000 -0.105 0.000 1.038 12 Q CA -0.943 54.801 55.803 -0.098 0.000 0.832 12 Q CB 2.407 31.068 28.738 -0.128 0.000 1.323 12 Q HN 0.516 nan 8.270 nan 0.000 0.448 13 I N -1.385 119.136 120.570 -0.082 0.000 2.740 13 I HA 0.514 4.756 4.170 0.119 0.000 0.303 13 I C -0.477 175.598 176.117 -0.069 0.000 1.044 13 I CA -1.023 60.238 61.300 -0.065 0.000 1.064 13 I CB 1.851 39.835 38.000 -0.027 0.000 1.249 13 I HN 0.528 nan 8.210 nan 0.000 0.433 14 N N 2.728 121.403 118.700 -0.041 0.000 2.721 14 N HA -0.189 4.623 4.740 0.119 0.000 0.249 14 N C 0.533 175.990 175.510 -0.088 0.000 1.072 14 N CA 0.769 53.806 53.050 -0.022 0.000 0.710 14 N CB -1.184 37.293 38.487 -0.015 0.000 0.993 14 N HN 0.734 nan 8.380 nan 0.000 0.547 15 L N -1.860 119.267 121.223 -0.160 0.000 2.362 15 L HA -0.000 4.411 4.340 0.119 0.000 0.219 15 L C 0.059 176.506 176.870 -0.704 0.000 1.134 15 L CA 1.073 55.664 54.840 -0.415 0.000 0.807 15 L CB -0.080 41.700 42.059 -0.466 0.000 0.927 15 L HN 0.092 nan 8.230 nan 0.000 0.447 16 F N -1.487 118.490 119.950 0.044 0.000 2.585 16 F HA 0.286 4.884 4.527 0.120 0.000 0.319 16 F C 0.033 175.887 175.800 0.089 0.000 1.165 16 F CA -0.830 57.234 58.000 0.106 0.000 0.949 16 F CB 1.394 40.521 39.000 0.212 0.000 1.218 16 F HN -0.470 nan 8.300 nan 0.000 0.453 17 K N 0.605 121.133 120.400 0.213 0.000 2.354 17 K HA 0.418 4.809 4.320 0.119 0.000 0.238 17 K C 0.950 177.632 176.600 0.136 0.000 1.068 17 K CA -1.011 55.359 56.287 0.138 0.000 0.925 17 K CB 1.424 33.968 32.500 0.073 0.000 1.286 17 K HN 0.755 nan 8.250 nan 0.000 0.500 18 K N 0.148 120.601 120.400 0.088 0.000 2.360 18 K HA -0.122 4.270 4.320 0.119 0.000 0.201 18 K C 1.618 178.257 176.600 0.066 0.000 1.046 18 K CA 1.981 58.310 56.287 0.070 0.000 0.945 18 K CB -0.209 32.318 32.500 0.044 0.000 0.750 18 K HN 0.401 nan 8.250 nan 0.000 0.464 19 S N 0.940 116.680 115.700 0.067 0.000 2.501 19 S HA -0.060 4.481 4.470 0.119 0.000 0.220 19 S C 0.486 175.134 174.600 0.080 0.000 0.997 19 S CA 0.148 58.383 58.200 0.057 0.000 0.919 19 S CB -0.571 62.653 63.200 0.040 0.000 0.778 19 S HN 0.676 nan 8.310 nan 0.000 0.523 20 N N 0.549 119.324 118.700 0.125 0.000 2.687 20 N HA 0.369 5.180 4.740 0.119 0.000 0.275 20 N C -3.170 172.535 175.510 0.324 0.000 1.789 20 N CA -1.521 51.641 53.050 0.186 0.000 0.806 20 N CB 1.097 39.681 38.487 0.161 0.000 1.256 20 N HN 0.081 nan 8.380 nan 0.000 0.500 21 P HA -0.065 nan 4.420 nan 0.000 0.271 21 P C -1.112 176.277 177.300 0.148 0.000 1.244 21 P CA 0.133 63.353 63.100 0.201 0.000 0.793 21 P CB 0.706 32.456 31.700 0.084 0.000 0.984 22 Y N 0.795 120.956 120.300 -0.232 0.000 2.328 22 Y HA 0.288 4.909 4.550 0.118 0.000 0.337 22 Y C -0.044 175.692 175.900 -0.273 0.000 0.966 22 Y CA -0.916 56.883 58.100 -0.503 0.000 1.136 22 Y CB 1.132 38.897 38.460 -1.159 0.000 1.170 22 Y HN 0.073 nan 8.280 nan 0.000 0.470 23 K N 4.839 124.813 120.400 -0.710 0.000 2.205 23 K HA 0.691 5.082 4.320 0.119 0.000 0.279 23 K C -0.878 175.330 176.600 -0.654 0.000 1.027 23 K CA -0.318 55.667 56.287 -0.503 0.000 0.932 23 K CB 1.252 33.555 32.500 -0.328 0.000 1.032 23 K HN 0.713 nan 8.250 nan 0.000 0.466 24 A N 3.094 125.726 122.820 -0.313 0.000 2.393 24 A HA 0.510 4.901 4.320 0.119 0.000 0.306 24 A C -0.691 176.831 177.584 -0.104 0.000 1.050 24 A CA -0.873 51.053 52.037 -0.185 0.000 0.724 24 A CB 1.154 20.116 19.000 -0.062 0.000 1.248 24 A HN 0.417 nan 8.150 nan 0.000 0.424 25 K N 1.258 121.614 120.400 -0.074 0.000 2.174 25 K HA 0.411 4.803 4.320 0.119 0.000 0.275 25 K C -0.380 176.200 176.600 -0.034 0.000 1.015 25 K CA -0.430 55.827 56.287 -0.051 0.000 0.933 25 K CB 1.743 34.218 32.500 -0.041 0.000 1.025 25 K HN 0.438 nan 8.250 nan 0.000 0.463 26 V N 5.317 125.207 119.914 -0.040 0.000 2.470 26 V HA 0.060 4.252 4.120 0.119 0.000 0.276 26 V C 1.793 177.872 176.094 -0.025 0.000 1.040 26 V CA 0.110 62.387 62.300 -0.039 0.000 1.008 26 V CB 0.379 32.163 31.823 -0.065 0.000 0.990 26 V HN 0.664 nan 8.190 nan 0.000 0.477 27 I N 3.193 123.755 120.570 -0.014 0.000 2.429 27 I HA 0.044 4.285 4.170 0.119 0.000 0.247 27 I C 0.964 177.075 176.117 -0.010 0.000 1.099 27 I CA 0.904 62.200 61.300 -0.008 0.000 1.422 27 I CB 0.315 38.316 38.000 0.002 0.000 1.112 27 I HN 0.769 nan 8.210 nan 0.000 0.430 28 S N 0.181 115.876 115.700 -0.009 0.000 2.550 28 S HA 0.484 5.025 4.470 0.119 0.000 0.270 28 S C -0.845 173.752 174.600 -0.005 0.000 1.145 28 S CA -0.819 57.377 58.200 -0.008 0.000 0.852 28 S CB 2.323 65.520 63.200 -0.005 0.000 1.119 28 S HN 0.194 nan 8.310 nan 0.000 0.465 29 N N 0.963 119.666 118.700 0.005 0.000 2.685 29 N HA 0.326 5.138 4.740 0.119 0.000 0.252 29 N C -1.357 174.205 175.510 0.085 0.000 1.261 29 N CA -0.397 52.675 53.050 0.036 0.000 0.768 29 N CB 1.462 39.946 38.487 -0.005 0.000 1.304 29 N HN 0.945 nan 8.380 nan 0.000 0.536 30 V N 2.693 122.638 119.914 0.052 0.000 2.547 30 V HA 0.666 4.858 4.120 0.119 0.000 0.299 30 V C -0.434 175.592 176.094 -0.115 0.000 1.040 30 V CA -0.884 61.413 62.300 -0.005 0.000 0.913 30 V CB 1.359 33.167 31.823 -0.024 0.000 0.992 30 V HN 0.472 nan 8.190 nan 0.000 0.449 31 L N 5.539 126.607 121.223 -0.258 0.000 2.380 31 L HA 0.406 4.817 4.340 0.119 0.000 0.273 31 L C 0.412 177.148 176.870 -0.223 0.000 1.138 31 L CA 0.600 55.147 54.840 -0.488 0.000 0.832 31 L CB 0.840 42.635 42.059 -0.440 0.000 1.124 31 L HN 0.820 nan 8.230 nan 0.000 0.454 32 L N 2.939 124.054 121.223 -0.180 0.000 2.701 32 L HA 0.229 4.641 4.340 0.119 0.000 0.238 32 L C 0.550 177.402 176.870 -0.031 0.000 1.106 32 L CA 0.193 54.995 54.840 -0.064 0.000 0.898 32 L CB -0.093 41.959 42.059 -0.012 0.000 1.188 32 L HN 0.783 nan 8.230 nan 0.000 0.508 33 T N -3.035 111.489 114.554 -0.050 0.000 2.950 33 T HA 0.555 4.976 4.350 0.119 0.000 0.288 33 T C -2.722 171.960 174.700 -0.031 0.000 1.035 33 T CA -2.246 59.846 62.100 -0.014 0.000 1.028 33 T CB 1.497 70.374 68.868 0.016 0.000 1.109 33 T HN -0.295 nan 8.240 nan 0.000 0.514 34 P HA 0.149 nan 4.420 nan 0.000 0.266 34 P C 0.017 177.301 177.300 -0.026 0.000 1.195 34 P CA -0.178 62.907 63.100 -0.025 0.000 0.768 34 P CB 0.255 31.937 31.700 -0.029 0.000 0.838 35 E N 0.432 120.617 120.200 -0.025 0.000 2.437 35 E HA -0.008 4.414 4.350 0.119 0.000 0.263 35 E C 0.428 177.020 176.600 -0.012 0.000 1.030 35 E CA 0.333 56.724 56.400 -0.014 0.000 0.934 35 E CB 0.210 29.904 29.700 -0.011 0.000 0.943 35 E HN 0.375 nan 8.360 nan 0.000 0.444 36 T N 1.193 115.747 114.554 0.000 0.000 2.891 36 T HA 0.081 4.502 4.350 0.119 0.000 0.296 36 T C 1.145 175.833 174.700 -0.020 0.000 1.025 36 T CA 1.329 63.425 62.100 -0.007 0.000 1.149 36 T CB -0.167 68.708 68.868 0.013 0.000 1.007 36 T HN 0.719 nan 8.240 nan 0.000 0.528 37 G N 3.899 112.676 108.800 -0.037 0.000 2.399 37 G HA2 -0.244 3.787 3.960 0.119 0.000 0.216 37 G HA3 -0.244 3.787 3.960 0.119 0.000 0.216 37 G C 0.562 175.434 174.900 -0.048 0.000 1.096 37 G CA 0.240 45.316 45.100 -0.040 0.000 0.650 37 G HN 0.993 nan 8.290 nan 0.000 0.512 38 T N 1.500 116.029 114.554 -0.042 0.000 2.726 38 T HA 0.560 4.982 4.350 0.119 0.000 0.294 38 T C 1.155 175.816 174.700 -0.065 0.000 1.013 38 T CA 1.521 63.594 62.100 -0.045 0.000 0.996 38 T CB 0.542 69.390 68.868 -0.033 0.000 1.016 38 T HN 2.284 nan 8.240 nan 0.000 0.529 39 G N 0.339 109.098 108.800 -0.068 0.000 2.860 39 G HA2 -0.215 3.817 3.960 0.119 0.000 0.553 39 G HA3 -0.215 3.817 3.960 0.119 0.000 0.553 39 G C 0.434 175.238 174.900 -0.161 0.000 1.439 39 G CA 0.112 45.156 45.100 -0.094 0.000 0.879 39 G HN 0.655 nan 8.290 nan 0.000 0.545 40 K N -0.107 120.145 120.400 -0.247 0.000 2.116 40 K HA 0.004 4.395 4.320 0.119 0.000 0.203 40 K C 1.705 177.908 176.600 -0.661 0.000 1.052 40 K CA 0.639 56.681 56.287 -0.408 0.000 0.952 40 K CB 0.134 32.383 32.500 -0.420 0.000 0.729 40 K HN 0.516 nan 8.250 nan 0.000 0.446 41 R N 2.919 122.967 120.500 -0.753 0.000 2.473 41 R HA 0.013 4.424 4.340 0.119 0.000 0.315 41 R C -2.493 173.639 176.300 -0.280 0.000 0.972 41 R CA -1.136 54.611 56.100 -0.588 0.000 1.047 41 R CB 0.196 30.344 30.300 -0.254 0.000 0.932 41 R HN -0.097 nan 8.270 nan 0.000 0.411 42 P HA 0.166 nan 4.420 nan 0.000 0.276 42 P C 0.274 177.519 177.300 -0.093 0.000 1.244 42 P CA -0.207 62.826 63.100 -0.112 0.000 0.801 42 P CB 0.858 32.521 31.700 -0.061 0.000 1.006 43 K N 1.588 121.941 120.400 -0.079 0.000 2.032 43 K HA -0.274 4.117 4.320 0.119 0.000 0.218 43 K C 2.233 178.781 176.600 -0.086 0.000 1.054 43 K CA 3.151 59.390 56.287 -0.080 0.000 0.941 43 K CB -2.279 30.190 32.500 -0.051 0.000 0.720 43 K HN 0.559 nan 8.250 nan 0.000 0.449 44 K N 1.361 121.731 120.400 -0.049 0.000 2.442 44 K HA -0.119 4.273 4.320 0.119 0.000 0.199 44 K C 1.732 178.310 176.600 -0.036 0.000 1.044 44 K CA 1.799 58.069 56.287 -0.029 0.000 0.941 44 K CB -0.440 32.057 32.500 -0.004 0.000 0.759 44 K HN 0.821 nan 8.250 nan 0.000 0.472 45 E N -0.870 119.295 120.200 -0.059 0.000 2.496 45 E HA 0.336 4.758 4.350 0.119 0.000 0.200 45 E C 0.941 177.433 176.600 -0.180 0.000 1.016 45 E CA -0.130 56.242 56.400 -0.047 0.000 0.962 45 E CB 0.037 29.762 29.700 0.042 0.000 1.071 45 E HN 0.636 nan 8.360 nan 0.000 0.457 46 G N 2.075 110.648 108.800 -0.378 0.000 2.564 46 G HA2 -0.320 3.712 3.960 0.119 0.000 0.273 46 G HA3 -0.320 3.712 3.960 0.119 0.000 0.273 46 G C -0.315 174.231 174.900 -0.590 0.000 1.242 46 G CA -0.226 44.301 45.100 -0.954 0.000 0.951 46 G HN 0.316 nan 8.290 nan 0.000 0.564 47 E N -0.391 119.460 120.200 -0.581 0.000 2.312 47 E HA 0.634 5.056 4.350 0.119 0.000 0.267 47 E C -0.189 176.430 176.600 0.032 0.000 0.894 47 E CA -0.402 55.918 56.400 -0.134 0.000 0.773 47 E CB 2.115 31.823 29.700 0.014 0.000 1.241 47 E HN 1.237 nan 8.360 nan 0.000 0.432 48 A N 3.153 126.005 122.820 0.054 0.000 2.842 48 A HA 0.394 4.786 4.320 0.119 0.000 0.339 48 A C -0.895 176.747 177.584 0.097 0.000 1.177 48 A CA -0.503 51.595 52.037 0.102 0.000 0.797 48 A CB -0.215 18.850 19.000 0.108 0.000 1.094 48 A HN 0.488 nan 8.150 nan 0.000 0.474 49 L N 2.695 123.994 121.223 0.126 0.000 2.272 49 L HA 0.455 4.867 4.340 0.119 0.000 0.284 49 L C -0.755 176.219 176.870 0.173 0.000 1.045 49 L CA -0.664 54.252 54.840 0.127 0.000 0.842 49 L CB 1.368 43.530 42.059 0.172 0.000 1.224 49 L HN 0.304 nan 8.230 nan 0.000 0.430 50 V N 2.071 122.048 119.914 0.104 0.000 2.384 50 V HA 0.357 4.548 4.120 0.119 0.000 0.287 50 V C -0.438 175.684 176.094 0.047 0.000 1.020 50 V CA -0.689 61.687 62.300 0.128 0.000 0.850 50 V CB 1.341 33.231 31.823 0.113 0.000 0.987 50 V HN 0.566 nan 8.190 nan 0.000 0.436 51 H N 2.806 121.882 119.070 0.011 0.000 2.499 51 H HA 0.602 5.233 4.556 0.124 0.000 0.340 51 H C 0.037 175.360 175.328 -0.007 0.000 1.148 51 H CA -0.568 55.474 56.048 -0.010 0.000 1.215 51 H CB 1.245 30.980 29.762 -0.045 0.000 1.529 51 H HN 0.538 nan 8.280 nan 0.000 0.510 52 R N 3.063 123.613 120.500 0.083 0.000 2.294 52 R HA 0.440 4.851 4.340 0.119 0.000 0.319 52 R C -1.198 175.135 176.300 0.055 0.000 0.984 52 R CA -0.467 55.665 56.100 0.054 0.000 0.861 52 R CB 0.313 30.623 30.300 0.016 0.000 1.104 52 R HN 0.620 nan 8.270 nan 0.000 0.451 53 I N 4.852 125.455 120.570 0.055 0.000 2.436 53 I HA 0.278 4.520 4.170 0.119 0.000 0.289 53 I C -0.752 175.394 176.117 0.050 0.000 1.010 53 I CA -1.050 60.276 61.300 0.044 0.000 1.098 53 I CB 2.240 40.251 38.000 0.017 0.000 1.266 53 I HN 0.284 nan 8.210 nan 0.000 0.434 54 V N 7.352 127.279 119.914 0.022 0.000 2.378 54 V HA 0.440 4.631 4.120 0.119 0.000 0.288 54 V C -0.024 176.079 176.094 0.015 0.000 1.016 54 V CA -0.482 61.825 62.300 0.012 0.000 0.840 54 V CB 1.585 33.416 31.823 0.012 0.000 0.994 54 V HN 0.479 nan 8.190 nan 0.000 0.431 55 L N 3.929 125.164 121.223 0.020 0.000 2.322 55 L HA 0.791 5.203 4.340 0.119 0.000 0.279 55 L C 0.534 177.424 176.870 0.032 0.000 1.036 55 L CA -0.654 54.200 54.840 0.024 0.000 0.807 55 L CB 1.783 43.871 42.059 0.048 0.000 1.226 55 L HN 0.676 nan 8.230 nan 0.000 0.433 56 A N 4.641 127.480 122.820 0.032 0.000 2.320 56 A HA 0.727 5.119 4.320 0.119 0.000 0.287 56 A C -0.377 177.265 177.584 0.095 0.000 1.181 56 A CA -0.309 51.761 52.037 0.054 0.000 0.831 56 A CB 0.246 19.265 19.000 0.032 0.000 1.102 56 A HN 0.722 nan 8.150 nan 0.000 0.513 57 I N -1.366 119.300 120.570 0.160 0.000 3.174 57 I HA 0.622 4.864 4.170 0.119 0.000 0.313 57 I C -1.210 175.077 176.117 0.283 0.000 1.155 57 I CA -1.061 60.398 61.300 0.265 0.000 0.977 57 I CB 2.301 40.438 38.000 0.229 0.000 1.248 57 I HN 0.387 nan 8.210 nan 0.000 0.453 58 D N 1.154 121.753 120.400 0.331 0.000 2.428 58 D HA 0.265 4.977 4.640 0.119 0.000 0.221 58 D C 0.656 177.117 176.300 0.268 0.000 1.123 58 D CA -0.000 54.160 54.000 0.266 0.000 0.869 58 D CB 0.464 41.423 40.800 0.264 0.000 1.032 58 D HN 0.575 nan 8.370 nan 0.000 0.506 59 H N 1.344 120.470 119.070 0.092 0.000 2.518 59 H HA -0.067 4.560 4.556 0.118 0.000 0.294 59 H C 1.738 177.089 175.328 0.039 0.000 1.083 59 H CA 1.068 57.149 56.048 0.055 0.000 1.264 59 H CB 0.323 30.095 29.762 0.016 0.000 1.370 59 H HN 0.262 nan 8.280 nan 0.000 0.560 60 S N -0.817 114.985 115.700 0.170 0.000 2.387 60 S HA -0.007 4.534 4.470 0.119 0.000 0.226 60 S C 2.239 176.897 174.600 0.096 0.000 1.026 60 S CA 0.786 59.052 58.200 0.111 0.000 0.972 60 S CB 0.069 63.334 63.200 0.109 0.000 0.814 60 S HN 0.585 nan 8.310 nan 0.000 0.477 61 A N -0.962 121.936 122.820 0.130 0.000 2.169 61 A HA 0.318 4.710 4.320 0.119 0.000 0.210 61 A C 0.580 178.275 177.584 0.185 0.000 1.168 61 A CA 0.226 52.367 52.037 0.173 0.000 0.813 61 A CB -0.029 19.131 19.000 0.267 0.000 0.861 61 A HN 0.483 nan 8.150 nan 0.000 0.481 62 Y N 0.399 120.643 120.300 -0.093 0.000 2.511 62 Y HA 0.375 4.996 4.550 0.119 0.000 0.356 62 Y C -2.831 172.994 175.900 -0.125 0.000 1.002 62 Y CA -2.508 55.526 58.100 -0.109 0.000 1.127 62 Y CB 1.313 39.550 38.460 -0.372 0.000 1.137 62 Y HN 0.066 nan 8.280 nan 0.000 0.652 63 P HA 0.060 nan 4.420 nan 0.000 0.237 63 P C -0.879 176.224 177.300 -0.329 0.000 1.788 63 P CA 0.242 63.177 63.100 -0.276 0.000 1.061 63 P CB -1.076 30.513 31.700 -0.185 0.000 1.967 64 Y N 0.119 120.214 120.300 -0.341 0.000 2.299 64 Y HA 0.521 5.143 4.550 0.120 0.000 0.335 64 Y C -0.334 175.405 175.900 -0.269 0.000 1.287 64 Y CA -1.204 56.728 58.100 -0.279 0.000 1.424 64 Y CB 0.457 38.833 38.460 -0.140 0.000 1.326 64 Y HN -0.131 nan 8.280 nan 0.000 0.567 65 V N 4.592 124.492 119.914 -0.023 0.000 2.588 65 V HA 0.208 4.400 4.120 0.119 0.000 0.304 65 V C -0.242 175.889 176.094 0.062 0.000 1.042 65 V CA -1.132 61.111 62.300 -0.096 0.000 0.877 65 V CB 1.492 33.255 31.823 -0.100 0.000 0.996 65 V HN 0.854 nan 8.190 nan 0.000 0.425 66 I N 4.580 125.161 120.570 0.018 0.000 2.919 66 I HA 0.379 4.621 4.170 0.119 0.000 0.303 66 I C 1.253 177.369 176.117 -0.001 0.000 1.221 66 I CA 2.179 63.484 61.300 0.009 0.000 1.444 66 I CB 0.486 38.438 38.000 -0.081 0.000 1.331 66 I HN 1.010 nan 8.210 nan 0.000 0.572 67 G N 4.466 113.273 108.800 0.011 0.000 2.213 67 G HA2 -0.208 3.823 3.960 0.119 0.000 0.226 67 G HA3 -0.208 3.823 3.960 0.119 0.000 0.226 67 G C 0.370 175.341 174.900 0.118 0.000 0.992 67 G CA 0.167 45.354 45.100 0.145 0.000 0.632 67 G HN 0.718 nan 8.290 nan 0.000 0.511 68 Q N 0.237 120.069 119.800 0.053 0.000 2.237 68 Q HA 0.684 5.095 4.340 0.119 0.000 0.219 68 Q C -0.239 175.761 176.000 0.000 0.000 0.999 68 Q CA -0.105 55.723 55.803 0.042 0.000 0.959 68 Q CB 1.226 29.996 28.738 0.053 0.000 1.173 68 Q HN 0.265 nan 8.270 nan 0.000 0.527 69 S N -0.561 115.153 115.700 0.023 0.000 2.537 69 S HA 0.657 5.199 4.470 0.119 0.000 0.301 69 S C -0.478 174.201 174.600 0.132 0.000 1.092 69 S CA -0.825 57.403 58.200 0.047 0.000 1.048 69 S CB 1.702 64.897 63.200 -0.008 0.000 1.053 69 S HN 0.680 nan 8.310 nan 0.000 0.501 70 G N 0.362 109.319 108.800 0.262 0.000 2.410 70 G HA2 0.629 4.660 3.960 0.119 0.000 0.330 70 G HA3 0.629 4.660 3.960 0.119 0.000 0.330 70 G C -0.300 174.703 174.900 0.171 0.000 1.142 70 G CA -0.806 44.493 45.100 0.331 0.000 0.902 70 G HN 0.813 nan 8.290 nan 0.000 0.491 71 G N -0.843 108.041 108.800 0.139 0.000 2.416 71 G HA2 0.559 4.590 3.960 0.119 0.000 0.329 71 G HA3 0.559 4.590 3.960 0.119 0.000 0.329 71 G C -1.007 173.912 174.900 0.032 0.000 1.173 71 G CA -0.354 44.779 45.100 0.056 0.000 0.929 71 G HN 0.703 nan 8.290 nan 0.000 0.475 72 V N 2.393 122.316 119.914 0.015 0.000 2.715 72 V HA 0.502 4.694 4.120 0.119 0.000 0.310 72 V C -0.241 175.859 176.094 0.010 0.000 1.054 72 V CA -0.712 61.594 62.300 0.011 0.000 0.928 72 V CB 2.010 33.838 31.823 0.008 0.000 1.007 72 V HN 0.646 nan 8.190 nan 0.000 0.437 73 I N 4.946 125.510 120.570 -0.010 0.000 2.390 73 I HA 0.359 4.601 4.170 0.119 0.000 0.283 73 I C -2.518 173.509 176.117 -0.150 0.000 1.016 73 I CA -1.881 59.396 61.300 -0.038 0.000 1.151 73 I CB 2.057 40.052 38.000 -0.009 0.000 1.293 73 I HN 0.421 nan 8.210 nan 0.000 0.458 74 P HA 0.151 nan 4.420 nan 0.000 0.271 74 P C -2.368 174.710 177.300 -0.370 0.000 1.220 74 P CA -1.080 61.690 63.100 -0.550 0.000 0.768 74 P CB -0.188 31.182 31.700 -0.550 0.000 0.848 75 P HA 0.240 nan 4.420 nan 0.000 0.268 75 P C 0.389 177.677 177.300 -0.020 0.000 1.205 75 P CA 0.781 63.752 63.100 -0.214 0.000 0.771 75 P CB 0.437 31.989 31.700 -0.246 0.000 0.858 76 G N 2.066 110.903 108.800 0.062 0.000 2.343 76 G HA2 -0.037 3.995 3.960 0.119 0.000 0.562 76 G HA3 -0.037 3.995 3.960 0.119 0.000 0.562 76 G C -1.693 173.212 174.900 0.008 0.000 1.269 76 G CA -0.782 44.384 45.100 0.111 0.000 1.011 76 G HN 0.505 nan 8.290 nan 0.000 0.498 77 E N 0.297 120.423 120.200 -0.123 0.000 2.165 77 E HA 0.353 4.775 4.350 0.119 0.000 0.266 77 E C -1.195 175.030 176.600 -0.624 0.000 0.889 77 E CA -0.846 55.360 56.400 -0.323 0.000 0.756 77 E CB 2.135 31.734 29.700 -0.168 0.000 1.131 77 E HN 0.431 nan 8.360 nan 0.000 0.411 78 D N 4.498 124.323 120.400 -0.958 0.000 2.389 78 D HA 0.017 4.729 4.640 0.119 0.000 0.263 78 D C -1.662 174.431 176.300 -0.345 0.000 1.255 78 D CA -2.054 51.408 54.000 -0.897 0.000 0.914 78 D CB 1.088 41.493 40.800 -0.659 0.000 1.116 78 D HN 0.133 nan 8.370 nan 0.000 0.502 79 P HA -0.184 nan 4.420 nan 0.000 0.215 79 P C 1.165 178.419 177.300 -0.077 0.000 1.157 79 P CA 1.094 64.140 63.100 -0.089 0.000 0.874 79 P CB 0.207 31.893 31.700 -0.022 0.000 0.790 80 E N 0.077 120.237 120.200 -0.068 0.000 2.118 80 E HA -0.230 4.191 4.350 0.119 0.000 0.195 80 E C 1.728 178.288 176.600 -0.066 0.000 0.992 80 E CA 1.276 57.644 56.400 -0.054 0.000 0.804 80 E CB -0.136 29.539 29.700 -0.042 0.000 0.741 80 E HN 0.195 nan 8.360 nan 0.000 0.458 81 K N 0.369 120.711 120.400 -0.097 0.000 2.062 81 K HA -0.123 4.269 4.320 0.119 0.000 0.205 81 K C 2.291 178.841 176.600 -0.083 0.000 1.051 81 K CA 1.004 57.235 56.287 -0.093 0.000 0.941 81 K CB -0.088 32.336 32.500 -0.126 0.000 0.719 81 K HN -0.012 nan 8.250 nan 0.000 0.440 82 K N 1.035 121.379 120.400 -0.094 0.000 2.057 82 K HA -0.111 4.280 4.320 0.119 0.000 0.207 82 K C 2.132 178.701 176.600 -0.052 0.000 1.049 82 K CA 1.179 57.422 56.287 -0.073 0.000 0.931 82 K CB -0.065 32.388 32.500 -0.078 0.000 0.714 82 K HN 0.112 nan 8.250 nan 0.000 0.440 83 A N 1.448 124.239 122.820 -0.048 0.000 1.902 83 A HA -0.148 4.243 4.320 0.119 0.000 0.217 83 A C 1.733 179.299 177.584 -0.031 0.000 1.181 83 A CA 1.511 53.528 52.037 -0.034 0.000 0.623 83 A CB -0.262 18.721 19.000 -0.029 0.000 0.818 83 A HN 0.289 nan 8.150 nan 0.000 0.443 84 K N -0.849 119.529 120.400 -0.036 0.000 2.486 84 K HA 0.172 4.564 4.320 0.119 0.000 0.194 84 K C 0.725 177.306 176.600 -0.031 0.000 1.033 84 K CA 0.349 56.617 56.287 -0.031 0.000 1.004 84 K CB -0.285 32.195 32.500 -0.033 0.000 0.798 84 K HN 0.625 nan 8.250 nan 0.000 0.495 85 G N 2.002 110.781 108.800 -0.036 0.000 2.331 85 G HA2 -0.207 3.825 3.960 0.119 0.000 0.254 85 G HA3 -0.207 3.825 3.960 0.119 0.000 0.254 85 G C 0.088 174.968 174.900 -0.034 0.000 0.879 85 G CA -0.289 44.790 45.100 -0.034 0.000 1.287 85 G HN 0.114 nan 8.290 nan 0.000 0.383 86 L N 1.184 122.383 121.223 -0.040 0.000 2.575 86 L HA 0.534 4.946 4.340 0.119 0.000 0.228 86 L C 2.463 179.312 176.870 -0.034 0.000 1.075 86 L CA 1.773 56.590 54.840 -0.037 0.000 0.867 86 L CB -0.350 41.683 42.059 -0.044 0.000 1.097 86 L HN 1.819 nan 8.230 nan 0.000 0.485 87 A N -0.488 122.309 122.820 -0.037 0.000 4.159 87 A HA -0.431 3.960 4.320 0.119 0.000 0.263 87 A C 1.664 179.227 177.584 -0.035 0.000 0.889 87 A CA 1.662 53.679 52.037 -0.033 0.000 1.227 87 A CB -1.945 17.041 19.000 -0.025 0.000 1.051 87 A HN 0.407 nan 8.150 nan 0.000 0.820 88 D N -1.561 118.815 120.400 -0.039 0.000 2.154 88 D HA 0.174 4.886 4.640 0.119 0.000 0.211 88 D C 1.502 177.765 176.300 -0.062 0.000 0.977 88 D CA 2.749 56.725 54.000 -0.041 0.000 0.869 88 D CB 0.019 40.797 40.800 -0.037 0.000 1.022 88 D HN 1.088 nan 8.370 nan 0.000 0.461 89 V N -0.840 119.025 119.914 -0.082 0.000 0.449 89 V HA -0.304 3.887 4.120 0.119 0.000 0.083 89 V C 1.250 177.235 176.094 -0.183 0.000 2.726 89 V CA 1.509 63.734 62.300 -0.126 0.000 3.784 89 V CB -2.077 29.682 31.823 -0.106 0.000 1.096 89 V HN 0.492 nan 8.190 nan 0.000 1.124 90 G N -1.685 107.039 108.800 -0.127 0.000 2.432 90 G HA2 0.335 4.366 3.960 0.119 0.000 0.239 90 G HA3 0.335 4.366 3.960 0.119 0.000 0.239 90 G C -0.609 174.224 174.900 -0.112 0.000 1.291 90 G CA 0.005 45.035 45.100 -0.117 0.000 0.863 90 G HN 0.331 nan 8.290 nan 0.000 0.560 91 Y N 0.404 120.669 120.300 -0.058 0.000 2.811 91 Y HA 0.128 4.751 4.550 0.121 0.000 0.334 91 Y C 1.739 177.608 175.900 -0.052 0.000 1.247 91 Y CA 0.698 58.763 58.100 -0.059 0.000 1.526 91 Y CB 0.571 38.984 38.460 -0.079 0.000 1.284 91 Y HN 0.577 nan 8.280 nan 0.000 0.586 92 T N 2.168 116.800 114.554 0.130 0.000 2.860 92 T HA 0.290 4.712 4.350 0.119 0.000 0.299 92 T C -0.102 174.622 174.700 0.041 0.000 1.045 92 T CA -0.953 61.181 62.100 0.057 0.000 1.071 92 T CB 0.310 69.194 68.868 0.028 0.000 0.985 92 T HN 0.386 nan 8.240 nan 0.000 0.537 93 V N 4.324 124.246 119.914 0.012 0.000 2.763 93 V HA 0.250 4.442 4.120 0.119 0.000 0.306 93 V C 0.734 176.795 176.094 -0.055 0.000 1.059 93 V CA 0.022 62.317 62.300 -0.009 0.000 1.138 93 V CB 0.392 32.214 31.823 -0.001 0.000 0.940 93 V HN 0.812 nan 8.190 nan 0.000 0.489 94 R N 3.808 124.260 120.500 -0.079 0.000 2.393 94 R HA 0.643 5.054 4.340 0.119 0.000 0.310 94 R C -0.808 175.302 176.300 -0.318 0.000 0.968 94 R CA -0.390 55.586 56.100 -0.207 0.000 0.867 94 R CB 1.194 31.397 30.300 -0.162 0.000 1.124 94 R HN 0.621 nan 8.270 nan 0.000 0.450 95 L N 3.590 124.520 121.223 -0.489 0.000 2.343 95 L HA 0.517 4.928 4.340 0.119 0.000 0.275 95 L C -0.848 175.528 176.870 -0.824 0.000 1.056 95 L CA -0.647 53.928 54.840 -0.442 0.000 0.804 95 L CB 0.773 42.661 42.059 -0.284 0.000 1.203 95 L HN 0.528 nan 8.230 nan 0.000 0.440 96 Y N -0.189 120.007 120.300 -0.175 0.000 2.433 96 Y HA 0.220 4.840 4.550 0.117 0.000 0.337 96 Y C 0.111 176.051 175.900 0.067 0.000 1.026 96 Y CA -0.766 57.253 58.100 -0.135 0.000 1.037 96 Y CB 2.162 40.455 38.460 -0.278 0.000 1.245 96 Y HN 0.406 nan 8.280 nan 0.000 0.443 97 S N 3.991 119.763 115.700 0.119 0.000 2.481 97 S HA 0.235 4.777 4.470 0.119 0.000 0.282 97 S C 0.232 174.848 174.600 0.027 0.000 1.243 97 S CA -0.353 57.853 58.200 0.010 0.000 1.078 97 S CB -0.340 62.791 63.200 -0.115 0.000 0.916 97 S HN 0.417 nan 8.310 nan 0.000 0.495 98 I N 3.010 123.517 120.570 -0.104 0.000 2.742 98 I HA -0.058 4.184 4.170 0.119 0.000 0.287 98 I C 1.213 177.135 176.117 -0.325 0.000 1.186 98 I CA -0.027 61.037 61.300 -0.393 0.000 1.417 98 I CB 0.479 38.200 38.000 -0.465 0.000 1.377 98 I HN 0.783 nan 8.210 nan 0.000 0.556 99 A N 4.814 127.415 122.820 -0.364 0.000 2.197 99 A HA 0.102 4.493 4.320 0.119 0.000 0.210 99 A C 0.997 178.431 177.584 -0.251 0.000 1.180 99 A CA 0.103 51.994 52.037 -0.243 0.000 0.846 99 A CB -0.002 18.906 19.000 -0.154 0.000 0.884 99 A HN 0.707 nan 8.150 nan 0.000 0.487 100 S N 1.136 116.654 115.700 -0.303 0.000 2.586 100 S HA 0.549 5.091 4.470 0.119 0.000 0.274 100 S C -2.761 171.679 174.600 -0.268 0.000 1.281 100 S CA -1.534 56.466 58.200 -0.334 0.000 1.035 100 S CB 0.960 64.044 63.200 -0.193 0.000 0.962 100 S HN 0.191 nan 8.310 nan 0.000 0.512 101 P HA 0.205 nan 4.420 nan 0.000 0.272 101 P C 0.652 177.897 177.300 -0.090 0.000 1.230 101 P CA -0.342 62.575 63.100 -0.306 0.000 0.788 101 P CB 0.478 31.849 31.700 -0.549 0.000 0.949 102 S N 1.062 116.679 115.700 -0.139 0.000 2.412 102 S HA -0.237 4.305 4.470 0.119 0.000 0.246 102 S C 1.231 175.522 174.600 -0.514 0.000 1.073 102 S CA 1.945 59.887 58.200 -0.430 0.000 1.186 102 S CB -1.311 61.614 63.200 -0.459 0.000 1.084 102 S HN 0.580 nan 8.310 nan 0.000 0.434 103 Y N 1.742 122.043 120.300 0.003 0.000 2.583 103 Y HA 0.433 5.054 4.550 0.119 0.000 0.294 103 Y C 0.859 176.824 175.900 0.108 0.000 1.170 103 Y CA -0.215 57.941 58.100 0.093 0.000 1.265 103 Y CB -0.520 37.963 38.460 0.038 0.000 1.119 103 Y HN 0.057 nan 8.280 nan 0.000 0.522 104 S N -0.880 114.958 115.700 0.230 0.000 3.663 104 S HA -0.217 4.324 4.470 0.119 0.000 0.779 104 S C -0.576 174.112 174.600 0.146 0.000 1.254 104 S CA -0.998 57.281 58.200 0.133 0.000 1.164 104 S CB -0.784 62.480 63.200 0.105 0.000 0.532 104 S HN 0.323 nan 8.310 nan 0.000 0.505 105 F N 2.050 122.094 119.950 0.156 0.000 2.572 105 F HA 0.379 4.977 4.527 0.118 0.000 0.370 105 F C 1.850 177.733 175.800 0.138 0.000 1.103 105 F CA 1.270 59.370 58.000 0.166 0.000 1.286 105 F CB -0.067 38.966 39.000 0.054 0.000 1.105 105 F HN 1.103 nan 8.300 nan 0.000 0.583 106 G N 3.637 112.648 108.800 0.352 0.000 2.166 106 G HA2 -0.388 3.644 3.960 0.119 0.000 0.260 106 G HA3 -0.388 3.644 3.960 0.119 0.000 0.260 106 G C 0.715 175.613 174.900 -0.004 0.000 0.986 106 G CA 0.205 45.381 45.100 0.127 0.000 0.683 106 G HN 0.761 nan 8.290 nan 0.000 0.527 107 M N -1.814 117.776 119.600 -0.016 0.000 2.333 107 M HA -0.245 4.306 4.480 0.119 0.000 0.199 107 M C 1.568 177.851 176.300 -0.028 0.000 0.376 107 M CA 1.849 57.118 55.300 -0.052 0.000 0.440 107 M CB -0.975 31.470 32.600 -0.259 0.000 1.506 107 M HN 0.508 nan 8.290 nan 0.000 0.889 108 K N 0.452 120.849 120.400 -0.005 0.000 2.365 108 K HA 0.009 4.401 4.320 0.119 0.000 0.199 108 K C 0.545 177.079 176.600 -0.111 0.000 1.045 108 K CA 0.782 57.046 56.287 -0.037 0.000 0.962 108 K CB 0.004 32.497 32.500 -0.011 0.000 0.759 108 K HN 0.514 nan 8.250 nan 0.000 0.469 109 E N 0.906 120.986 120.200 -0.200 0.000 2.440 109 E HA -0.208 4.214 4.350 0.119 0.000 0.246 109 E C -0.098 176.107 176.600 -0.658 0.000 1.165 109 E CA 0.792 56.802 56.400 -0.650 0.000 0.726 109 E CB -0.794 28.744 29.700 -0.270 0.000 1.271 109 E HN 0.525 nan 8.360 nan 0.000 0.397 110 D N -0.556 119.639 120.400 -0.341 0.000 2.454 110 D HA 0.008 4.719 4.640 0.119 0.000 0.214 110 D C 0.552 176.843 176.300 -0.015 0.000 1.088 110 D CA 0.495 54.419 54.000 -0.126 0.000 0.855 110 D CB 0.142 40.913 40.800 -0.047 0.000 1.025 110 D HN 0.326 nan 8.370 nan 0.000 0.502 111 N N 0.026 118.747 118.700 0.035 0.000 3.157 111 N HA 0.486 5.298 4.740 0.119 0.000 0.291 111 N C -1.558 174.096 175.510 0.239 0.000 1.515 111 N CA -1.006 52.122 53.050 0.130 0.000 0.807 111 N CB 1.748 40.277 38.487 0.071 0.000 1.672 111 N HN 0.041 nan 8.380 nan 0.000 0.592 112 I N -1.326 119.280 120.570 0.061 0.000 2.752 112 I HA 0.407 4.648 4.170 0.119 0.000 0.295 112 I C -1.508 174.423 176.117 -0.310 0.000 1.219 112 I CA -0.503 60.701 61.300 -0.160 0.000 1.030 112 I CB 2.039 39.827 38.000 -0.353 0.000 1.259 112 I HN 0.662 nan 8.210 nan 0.000 0.423 113 E N 5.558 125.462 120.200 -0.492 0.000 2.336 113 E HA 0.596 5.017 4.350 0.119 0.000 0.267 113 E C -1.815 174.353 176.600 -0.721 0.000 0.906 113 E CA -0.598 55.559 56.400 -0.404 0.000 0.781 113 E CB 2.758 32.371 29.700 -0.145 0.000 1.261 113 E HN 0.283 nan 8.360 nan 0.000 0.436 114 F N 0.649 120.536 119.950 -0.105 0.000 2.599 114 F HA 0.443 5.039 4.527 0.116 0.000 0.311 114 F C -0.413 175.336 175.800 -0.085 0.000 1.076 114 F CA -1.010 56.920 58.000 -0.117 0.000 0.937 114 F CB 1.460 40.350 39.000 -0.183 0.000 1.282 114 F HN 0.236 nan 8.300 nan 0.000 0.460 115 I N 4.481 125.137 120.570 0.143 0.000 2.428 115 I HA 0.384 4.625 4.170 0.119 0.000 0.279 115 I C -0.632 175.545 176.117 0.101 0.000 1.040 115 I CA -0.149 61.208 61.300 0.095 0.000 1.171 115 I CB 0.529 38.572 38.000 0.072 0.000 1.312 115 I HN 0.445 nan 8.210 nan 0.000 0.470 116 I N 5.241 125.840 120.570 0.048 0.000 2.441 116 I HA 0.383 4.625 4.170 0.119 0.000 0.295 116 I C 0.022 176.184 176.117 0.076 0.000 0.994 116 I CA -0.773 60.523 61.300 -0.007 0.000 1.144 116 I CB 2.468 40.296 38.000 -0.287 0.000 1.314 116 I HN 0.426 nan 8.210 nan 0.000 0.445 117 K N 5.988 126.459 120.400 0.118 0.000 2.270 117 K HA 0.481 4.873 4.320 0.119 0.000 0.255 117 K C -0.566 176.106 176.600 0.118 0.000 0.936 117 K CA -0.734 55.638 56.287 0.143 0.000 0.809 117 K CB 1.317 33.917 32.500 0.167 0.000 1.131 117 K HN 0.474 nan 8.250 nan 0.000 0.427 118 R N 2.873 123.442 120.500 0.115 0.000 2.483 118 R HA -0.051 4.361 4.340 0.119 0.000 0.329 118 R C -0.497 175.869 176.300 0.110 0.000 0.961 118 R CA 0.112 56.264 56.100 0.087 0.000 1.041 118 R CB 0.102 30.461 30.300 0.098 0.000 0.930 118 R HN 0.542 nan 8.270 nan 0.000 0.413 119 D N 3.412 123.862 120.400 0.084 0.000 2.494 119 D HA 0.096 4.807 4.640 0.119 0.000 0.217 119 D C -0.576 175.746 176.300 0.037 0.000 1.153 119 D CA -0.150 53.901 54.000 0.085 0.000 0.954 119 D CB 0.126 40.974 40.800 0.081 0.000 1.034 119 D HN 0.372 nan 8.370 nan 0.000 0.518 120 N N 2.775 121.482 118.700 0.012 0.000 2.592 120 N HA 0.347 5.158 4.740 0.119 0.000 0.292 120 N C 0.931 176.329 175.510 -0.187 0.000 1.260 120 N CA -0.668 52.279 53.050 -0.172 0.000 0.910 120 N CB 1.314 39.534 38.487 -0.445 0.000 1.257 120 N HN 0.172 nan 8.380 nan 0.000 0.569 121 I N -0.578 119.793 120.570 -0.330 0.000 3.132 121 I HA 0.177 4.418 4.170 0.119 0.000 0.255 121 I C -0.041 176.071 176.117 -0.009 0.000 1.118 121 I CA 0.509 61.772 61.300 -0.062 0.000 1.463 121 I CB -0.548 37.555 38.000 0.171 0.000 1.356 121 I HN 0.510 nan 8.210 nan 0.000 0.463 126 G N 1.205 110.028 108.800 0.039 0.000 2.232 126 G HA2 -0.227 3.805 3.960 0.119 0.000 0.226 126 G HA3 -0.227 3.805 3.960 0.119 0.000 0.226 126 G C -0.452 174.469 174.900 0.035 0.000 0.996 126 G CA 0.263 45.355 45.100 -0.013 0.000 0.626 126 G HN 0.934 nan 8.290 nan 0.000 0.509 127 N N 0.336 119.104 118.700 0.113 0.000 2.508 127 N HA 0.589 5.400 4.740 0.119 0.000 0.285 127 N C 0.140 175.814 175.510 0.273 0.000 1.144 127 N CA -0.837 52.312 53.050 0.165 0.000 0.978 127 N CB 2.138 40.667 38.487 0.072 0.000 1.180 127 N HN 0.235 nan 8.380 nan 0.000 0.484 128 I N 0.616 121.334 120.570 0.246 0.000 2.710 128 I HA -0.181 4.061 4.170 0.119 0.000 0.286 128 I C 1.210 177.250 176.117 -0.129 0.000 1.181 128 I CA 0.566 61.864 61.300 -0.003 0.000 1.430 128 I CB 0.816 38.782 38.000 -0.056 0.000 1.367 128 I HN 0.798 nan 8.210 nan 0.000 0.577 129 Q N 5.138 124.777 119.800 -0.269 0.000 2.534 129 Q HA 0.235 4.647 4.340 0.119 0.000 0.252 129 Q C -0.853 174.725 176.000 -0.704 0.000 0.850 129 Q CA 0.083 55.621 55.803 -0.441 0.000 0.974 129 Q CB 0.675 29.173 28.738 -0.401 0.000 1.205 129 Q HN 0.563 nan 8.270 nan 0.000 0.593 130 F N 0.551 120.420 119.950 -0.135 0.000 2.588 130 F HA 0.504 5.101 4.527 0.117 0.000 0.314 130 F C -0.677 175.035 175.800 -0.147 0.000 1.069 130 F CA -0.839 57.098 58.000 -0.106 0.000 0.931 130 F CB 1.994 40.952 39.000 -0.071 0.000 1.260 130 F HN -0.279 nan 8.300 nan 0.000 0.465 131 K N 0.973 121.444 120.400 0.119 0.000 2.535 131 K HA 0.575 4.966 4.320 0.119 0.000 0.253 131 K C -0.177 176.435 176.600 0.019 0.000 0.953 131 K CA -0.526 55.771 56.287 0.017 0.000 0.863 131 K CB 1.368 33.870 32.500 0.003 0.000 1.111 131 K HN 0.849 nan 8.250 nan 0.000 0.431 132 G N 2.351 111.152 108.800 0.001 0.000 2.305 132 G HA2 0.038 4.070 3.960 0.119 0.000 0.243 132 G HA3 0.038 4.070 3.960 0.119 0.000 0.243 132 G C 0.980 175.858 174.900 -0.036 0.000 1.288 132 G CA -0.516 44.578 45.100 -0.010 0.000 0.901 132 G HN 0.462 nan 8.290 nan 0.000 0.516 133 V N 2.566 122.429 119.914 -0.085 0.000 2.229 133 V HA -0.216 3.975 4.120 0.119 0.000 0.243 133 V C 2.883 178.889 176.094 -0.147 0.000 1.042 133 V CA 2.151 64.340 62.300 -0.184 0.000 1.000 133 V CB -0.779 30.782 31.823 -0.436 0.000 0.637 133 V HN 0.890 nan 8.190 nan 0.000 0.446 134 C N 0.684 119.913 119.300 -0.119 0.000 2.466 134 C HA -0.094 4.438 4.460 0.119 0.000 0.278 134 C C 3.383 178.406 174.990 0.056 0.000 1.288 134 C CA 1.228 60.243 59.018 -0.006 0.000 1.722 134 C CB -1.019 26.744 27.740 0.037 0.000 2.017 134 C HN 0.788 nan 8.230 nan 0.000 0.488 135 S N 1.162 116.895 115.700 0.055 0.000 2.383 135 S HA -0.185 4.356 4.470 0.119 0.000 0.229 135 S C 1.640 176.190 174.600 -0.084 0.000 1.030 135 S CA 1.831 60.032 58.200 0.000 0.000 1.002 135 S CB -0.731 62.511 63.200 0.070 0.000 0.829 135 S HN 0.729 nan 8.310 nan 0.000 0.467 136 N N 0.643 119.314 118.700 -0.048 0.000 2.216 136 N HA -0.055 4.756 4.740 0.119 0.000 0.183 136 N C 1.577 177.033 175.510 -0.089 0.000 1.017 136 N CA 1.397 54.404 53.050 -0.073 0.000 0.861 136 N CB -0.523 37.943 38.487 -0.034 0.000 0.986 136 N HN 0.624 nan 8.380 nan 0.000 0.428 137 Y N 2.131 122.338 120.300 -0.154 0.000 2.081 137 Y HA -0.206 4.416 4.550 0.120 0.000 0.280 137 Y C 2.348 178.138 175.900 -0.183 0.000 1.163 137 Y CA 1.659 59.665 58.100 -0.157 0.000 1.135 137 Y CB -0.397 37.965 38.460 -0.163 0.000 0.970 137 Y HN -0.092 nan 8.280 nan 0.000 0.498 138 M N -0.375 118.922 119.600 -0.504 0.000 2.065 138 M HA -0.262 4.290 4.480 0.119 0.000 0.259 138 M C 2.331 178.321 176.300 -0.516 0.000 1.069 138 M CA 1.718 56.644 55.300 -0.623 0.000 1.110 138 M CB -1.906 30.387 32.600 -0.512 0.000 1.328 138 M HN 0.437 nan 8.290 nan 0.000 0.405 139 C N 0.766 119.786 119.300 -0.467 0.000 2.466 139 C HA -0.104 4.428 4.460 0.119 0.000 0.283 139 C C 1.647 176.302 174.990 -0.559 0.000 1.472 139 C CA 0.539 59.140 59.018 -0.694 0.000 1.765 139 C CB -1.262 26.025 27.740 -0.754 0.000 1.724 139 C HN 0.473 nan 8.230 nan 0.000 0.560 140 D N 0.031 120.208 120.400 -0.371 0.000 2.369 140 D HA 0.195 4.907 4.640 0.119 0.000 0.211 140 D C 0.571 176.732 176.300 -0.232 0.000 1.077 140 D CA 0.081 53.938 54.000 -0.238 0.000 0.842 140 D CB -0.025 40.686 40.800 -0.148 0.000 0.947 140 D HN 0.416 nan 8.370 nan 0.000 0.509 141 L N 1.014 122.041 121.223 -0.328 0.000 2.485 141 L HA 0.053 4.465 4.340 0.119 0.000 0.275 141 L C 0.714 177.491 176.870 -0.155 0.000 1.207 141 L CA 0.588 55.257 54.840 -0.284 0.000 0.855 141 L CB 0.480 42.334 42.059 -0.342 0.000 1.114 141 L HN -0.332 nan 8.230 nan 0.000 0.485 142 K N 3.728 124.062 120.400 -0.110 0.000 2.203 142 K HA 0.417 4.808 4.320 0.119 0.000 0.251 142 K C -2.409 174.158 176.600 -0.055 0.000 0.944 142 K CA -1.851 54.398 56.287 -0.064 0.000 0.829 142 K CB 1.418 33.892 32.500 -0.044 0.000 1.125 142 K HN 0.217 nan 8.250 nan 0.000 0.430 143 P HA -0.075 nan 4.420 nan 0.000 0.261 143 P C 0.492 177.774 177.300 -0.029 0.000 1.183 143 P CA 1.092 64.174 63.100 -0.031 0.000 0.761 143 P CB 0.478 32.166 31.700 -0.021 0.000 0.785 144 G N 2.258 111.040 108.800 -0.030 0.000 2.259 144 G HA2 -0.182 3.849 3.960 0.119 0.000 0.217 144 G HA3 -0.182 3.849 3.960 0.119 0.000 0.217 144 G C 0.127 175.009 174.900 -0.030 0.000 1.001 144 G CA -0.341 44.743 45.100 -0.026 0.000 0.627 144 G HN 0.482 nan 8.290 nan 0.000 0.501 145 D N 1.055 121.432 120.400 -0.037 0.000 2.364 145 D HA 0.429 5.141 4.640 0.119 0.000 0.236 145 D C 0.479 176.759 176.300 -0.033 0.000 1.221 145 D CA 0.423 54.403 54.000 -0.033 0.000 0.891 145 D CB 0.715 41.484 40.800 -0.052 0.000 1.190 145 D HN 0.507 nan 8.370 nan 0.000 0.449 146 E N 0.070 120.261 120.200 -0.015 0.000 2.171 146 E HA 0.428 4.850 4.350 0.119 0.000 0.271 146 E C -1.401 175.206 176.600 0.012 0.000 0.916 146 E CA -0.746 55.638 56.400 -0.026 0.000 0.774 146 E CB 1.328 31.005 29.700 -0.038 0.000 1.128 146 E HN 0.035 nan 8.360 nan 0.000 0.403 147 V N 3.578 123.484 119.914 -0.014 0.000 2.417 147 V HA 0.232 4.424 4.120 0.119 0.000 0.291 147 V C -0.090 175.994 176.094 -0.017 0.000 1.024 147 V CA -0.742 61.577 62.300 0.032 0.000 0.861 147 V CB 1.802 33.622 31.823 -0.005 0.000 0.985 147 V HN 0.743 nan 8.190 nan 0.000 0.436 148 T N 7.267 121.824 114.554 0.005 0.000 2.752 148 T HA 0.472 4.894 4.350 0.119 0.000 0.295 148 T C -0.055 174.640 174.700 -0.007 0.000 0.923 148 T CA 0.142 62.228 62.100 -0.024 0.000 1.112 148 T CB 0.103 68.957 68.868 -0.024 0.000 0.884 148 T HN 0.455 nan 8.240 nan 0.000 0.525 149 M N 2.131 121.726 119.600 -0.009 0.000 2.664 149 M HA 0.506 5.057 4.480 0.119 0.000 0.314 149 M C 0.066 176.432 176.300 0.110 0.000 1.200 149 M CA -0.743 54.571 55.300 0.023 0.000 0.916 149 M CB 2.480 35.060 32.600 -0.032 0.000 1.717 149 M HN 0.466 nan 8.290 nan 0.000 0.470 150 T N 0.229 114.888 114.554 0.174 0.000 2.896 150 T HA 0.822 5.243 4.350 0.119 0.000 0.297 150 T C -0.257 174.663 174.700 0.368 0.000 1.108 150 T CA 0.306 62.564 62.100 0.263 0.000 1.004 150 T CB 2.087 71.050 68.868 0.159 0.000 1.159 150 T HN 1.051 nan 8.240 nan 0.000 0.499 151 G N 2.398 111.409 108.800 0.353 0.000 2.428 151 G HA2 -0.010 4.022 3.960 0.119 0.000 0.202 151 G HA3 -0.010 4.022 3.960 0.119 0.000 0.202 151 G C -3.160 171.779 174.900 0.065 0.000 1.247 151 G CA -1.074 44.163 45.100 0.229 0.000 1.020 151 G HN 0.705 nan 8.290 nan 0.000 0.529 152 P HA 0.450 nan 4.420 nan 0.000 0.271 152 P C -0.416 176.888 177.300 0.006 0.000 1.233 152 P CA 0.244 63.299 63.100 -0.075 0.000 0.789 152 P CB 1.249 32.840 31.700 -0.182 0.000 0.951 153 S N 0.389 116.114 115.700 0.041 0.000 2.561 153 S HA 0.688 5.229 4.470 0.119 0.000 0.303 153 S C -0.634 173.985 174.600 0.031 0.000 1.110 153 S CA 0.168 58.387 58.200 0.032 0.000 1.034 153 S CB -0.215 63.007 63.200 0.035 0.000 1.010 153 S HN 0.900 nan 8.310 nan 0.000 0.482 154 G N 3.408 112.229 108.800 0.034 0.000 2.784 154 G HA2 0.021 4.053 3.960 0.119 0.000 0.686 154 G HA3 0.021 4.053 3.960 0.119 0.000 0.686 154 G C -0.624 174.318 174.900 0.071 0.000 1.156 154 G CA -0.147 44.989 45.100 0.059 0.000 0.757 154 G HN 1.104 nan 8.290 nan 0.000 0.642 155 K N 0.222 120.679 120.400 0.094 0.000 3.099 155 K HA 0.442 4.834 4.320 0.119 0.000 0.197 155 K C 0.468 177.154 176.600 0.143 0.000 1.114 155 K CA -0.742 55.603 56.287 0.097 0.000 1.024 155 K CB 0.688 33.222 32.500 0.057 0.000 0.711 155 K HN 0.248 nan 8.250 nan 0.000 0.432 156 K N 0.216 120.740 120.400 0.207 0.000 2.362 156 K HA 0.188 4.579 4.320 0.119 0.000 0.203 156 K C -0.198 176.640 176.600 0.397 0.000 1.198 156 K CA 0.070 56.528 56.287 0.285 0.000 0.908 156 K CB 0.140 32.798 32.500 0.264 0.000 1.236 156 K HN 0.202 nan 8.250 nan 0.000 0.487 157 F N 3.187 123.281 119.950 0.241 0.000 2.679 157 F HA 0.193 4.791 4.527 0.118 0.000 0.351 157 F C -0.256 175.614 175.800 0.117 0.000 1.279 157 F CA 0.059 58.211 58.000 0.253 0.000 1.227 157 F CB -0.343 38.786 39.000 0.214 0.000 1.623 157 F HN -0.139 nan 8.300 nan 0.000 0.666 158 L N 3.616 124.817 121.223 -0.037 0.000 2.327 158 L HA 0.489 4.901 4.340 0.119 0.000 0.258 158 L C -0.579 176.159 176.870 -0.219 0.000 1.024 158 L CA -1.218 53.576 54.840 -0.076 0.000 0.825 158 L CB 2.143 44.191 42.059 -0.018 0.000 1.386 158 L HN 0.121 nan 8.230 nan 0.000 0.417 159 L N 1.149 122.253 121.223 -0.197 0.000 2.421 159 L HA 0.402 4.814 4.340 0.119 0.000 0.263 159 L C -2.043 174.705 176.870 -0.203 0.000 1.122 159 L CA -1.684 53.013 54.840 -0.238 0.000 0.804 159 L CB 0.533 42.451 42.059 -0.234 0.000 1.150 159 L HN 0.291 nan 8.230 nan 0.000 0.457 160 P HA 0.004 nan 4.420 nan 0.000 0.265 160 P C -0.506 176.757 177.300 -0.062 0.000 1.193 160 P CA -0.033 62.969 63.100 -0.162 0.000 0.765 160 P CB 0.298 31.868 31.700 -0.216 0.000 0.823 161 N N -0.197 118.490 118.700 -0.022 0.000 2.336 161 N HA 0.006 4.817 4.740 0.119 0.000 0.189 161 N C -0.104 175.427 175.510 0.036 0.000 1.113 161 N CA 0.006 53.057 53.050 0.003 0.000 0.858 161 N CB -0.325 38.160 38.487 -0.004 0.000 0.970 161 N HN 0.415 nan 8.380 nan 0.000 0.471 162 T N -3.765 110.828 114.554 0.065 0.000 2.901 162 T HA 0.359 4.780 4.350 0.119 0.000 0.293 162 T C -0.902 173.888 174.700 0.150 0.000 1.084 162 T CA -0.939 61.214 62.100 0.088 0.000 1.008 162 T CB 1.370 70.281 68.868 0.072 0.000 1.170 162 T HN -0.175 nan 8.240 nan 0.000 0.509 163 D N 0.585 121.065 120.400 0.132 0.000 2.629 163 D HA 0.225 4.937 4.640 0.119 0.000 0.228 163 D C -0.948 175.497 176.300 0.242 0.000 1.127 163 D CA 0.893 54.991 54.000 0.164 0.000 0.855 163 D CB -0.042 40.813 40.800 0.092 0.000 1.180 163 D HN 0.478 nan 8.370 nan 0.000 0.484 164 F N 0.396 120.413 119.950 0.112 0.000 2.565 164 F HA 0.294 4.893 4.527 0.120 0.000 0.313 164 F C 0.793 176.610 175.800 0.028 0.000 1.091 164 F CA -0.494 57.580 58.000 0.123 0.000 0.915 164 F CB 1.736 40.887 39.000 0.251 0.000 1.208 164 F HN 0.244 nan 8.300 nan 0.000 0.453 165 S N 1.755 117.127 115.700 -0.547 0.000 2.604 165 S HA 0.357 4.898 4.470 0.119 0.000 0.235 165 S C 0.748 175.079 174.600 -0.448 0.000 1.043 165 S CA 0.143 58.092 58.200 -0.418 0.000 0.997 165 S CB -0.040 62.971 63.200 -0.314 0.000 0.956 165 S HN 0.816 nan 8.310 nan 0.000 0.535 166 G N 1.289 109.640 108.800 -0.749 0.000 2.569 166 G HA2 0.444 4.476 3.960 0.119 0.000 0.249 166 G HA3 0.444 4.476 3.960 0.119 0.000 0.249 166 G C -0.931 174.080 174.900 0.185 0.000 1.216 166 G CA -0.353 44.586 45.100 -0.268 0.000 0.845 166 G HN 0.208 nan 8.290 nan 0.000 0.568 167 D N -0.508 119.948 120.400 0.093 0.000 2.339 167 D HA 0.350 5.062 4.640 0.119 0.000 0.245 167 D C 0.322 176.691 176.300 0.114 0.000 1.115 167 D CA 0.461 54.523 54.000 0.103 0.000 0.917 167 D CB 1.457 42.248 40.800 -0.014 0.000 1.192 167 D HN 0.137 nan 8.370 nan 0.000 0.428 168 I N 1.305 121.897 120.570 0.038 0.000 2.498 168 I HA 0.294 4.536 4.170 0.119 0.000 0.290 168 I C -0.386 175.472 176.117 -0.431 0.000 1.032 168 I CA -0.663 60.507 61.300 -0.216 0.000 1.073 168 I CB 1.840 39.628 38.000 -0.353 0.000 1.251 168 I HN 0.082 nan 8.210 nan 0.000 0.426 169 M N 6.519 125.884 119.600 -0.391 0.000 2.114 169 M HA 0.512 5.063 4.480 0.119 0.000 0.332 169 M C -1.719 174.449 176.300 -0.221 0.000 1.014 169 M CA -0.439 54.700 55.300 -0.269 0.000 0.956 169 M CB 0.959 33.569 32.600 0.015 0.000 1.551 169 M HN 0.296 nan 8.290 nan 0.000 0.427 170 F N 5.942 125.766 119.950 -0.209 0.000 2.410 170 F HA 0.480 5.078 4.527 0.118 0.000 0.349 170 F C -0.645 174.926 175.800 -0.382 0.000 1.117 170 F CA -0.690 56.942 58.000 -0.613 0.000 1.104 170 F CB 0.808 39.137 39.000 -1.118 0.000 1.122 170 F HN 0.430 nan 8.300 nan 0.000 0.483 171 L N 4.105 125.321 121.223 -0.011 0.000 2.342 171 L HA 0.802 5.214 4.340 0.119 0.000 0.276 171 L C -0.265 176.818 176.870 0.354 0.000 0.997 171 L CA -0.604 54.344 54.840 0.180 0.000 0.838 171 L CB 1.325 43.515 42.059 0.219 0.000 1.224 171 L HN 0.722 nan 8.230 nan 0.000 0.416 172 A N 1.826 124.860 122.820 0.357 0.000 2.435 172 A HA 0.928 5.320 4.320 0.119 0.000 0.304 172 A C -0.392 177.401 177.584 0.348 0.000 1.064 172 A CA -0.540 51.750 52.037 0.421 0.000 0.727 172 A CB 1.906 21.172 19.000 0.443 0.000 1.284 172 A HN 0.580 nan 8.150 nan 0.000 0.415 173 T N -0.632 114.071 114.554 0.249 0.000 2.879 173 T HA 0.676 5.098 4.350 0.119 0.000 0.290 173 T C 0.713 175.537 174.700 0.207 0.000 0.993 173 T CA 0.396 62.629 62.100 0.223 0.000 0.975 173 T CB 0.945 69.855 68.868 0.070 0.000 0.981 173 T HN 2.631 nan 8.240 nan 0.000 0.439 174 G N 3.490 112.478 108.800 0.312 0.000 2.611 174 G HA2 -0.396 3.636 3.960 0.119 0.000 0.301 174 G HA3 -0.396 3.636 3.960 0.119 0.000 0.301 174 G C 1.216 176.271 174.900 0.258 0.000 1.233 174 G CA 1.500 46.764 45.100 0.274 0.000 0.993 174 G HN 2.003 nan 8.290 nan 0.000 0.553 175 T N -0.641 114.034 114.554 0.202 0.000 3.025 175 T HA 0.185 4.606 4.350 0.119 0.000 0.270 175 T C 2.388 177.167 174.700 0.132 0.000 1.126 175 T CA 1.619 63.831 62.100 0.187 0.000 1.105 175 T CB -0.572 68.447 68.868 0.251 0.000 0.884 175 T HN 1.809 nan 8.240 nan 0.000 0.522 176 G N 1.104 109.962 108.800 0.097 0.000 2.586 176 G HA2 -0.060 3.972 3.960 0.119 0.000 0.215 176 G HA3 -0.060 3.972 3.960 0.119 0.000 0.215 176 G C 1.223 176.062 174.900 -0.101 0.000 1.128 176 G CA 0.410 45.513 45.100 0.006 0.000 0.774 176 G HN 0.552 nan 8.290 nan 0.000 0.543 177 I N 1.142 121.651 120.570 -0.101 0.000 2.830 177 I HA 0.137 4.379 4.170 0.119 0.000 0.263 177 I C 2.751 178.737 176.117 -0.218 0.000 1.230 177 I CA 0.550 61.721 61.300 -0.214 0.000 1.480 177 I CB -0.238 37.412 38.000 -0.583 0.000 1.095 177 I HN 0.167 nan 8.210 nan 0.000 0.455 178 A N 2.377 125.079 122.820 -0.195 0.000 1.859 178 A HA -0.184 4.207 4.320 0.119 0.000 0.218 178 A C 0.137 177.547 177.584 -0.290 0.000 1.209 178 A CA 2.479 54.409 52.037 -0.177 0.000 0.639 178 A CB -2.455 16.487 19.000 -0.098 0.000 0.835 178 A HN 0.429 nan 8.150 nan 0.000 0.450 179 P HA -0.129 nan 4.420 nan 0.000 0.219 179 P C 0.840 177.856 177.300 -0.473 0.000 1.146 179 P CA 1.034 63.841 63.100 -0.488 0.000 0.808 179 P CB -0.250 31.074 31.700 -0.626 0.000 0.779 180 F N -1.187 118.569 119.950 -0.323 0.000 2.615 180 F HA 0.049 4.644 4.527 0.113 0.000 0.297 180 F C 2.235 177.863 175.800 -0.286 0.000 1.124 180 F CA -0.091 57.575 58.000 -0.557 0.000 1.451 180 F CB -1.422 37.245 39.000 -0.555 0.000 1.103 180 F HN -0.205 nan 8.300 nan 0.000 0.569 181 I N 0.533 121.093 120.570 -0.017 0.000 2.133 181 I HA -0.146 4.096 4.170 0.119 0.000 0.238 181 I C 2.841 178.953 176.117 -0.009 0.000 1.074 181 I CA 1.795 63.140 61.300 0.076 0.000 1.342 181 I CB -1.366 36.651 38.000 0.028 0.000 1.053 181 I HN 0.130 nan 8.210 nan 0.000 0.404 182 G N -0.138 108.563 108.800 -0.164 0.000 2.446 182 G HA2 -0.278 3.753 3.960 0.119 0.000 0.217 182 G HA3 -0.278 3.753 3.960 0.119 0.000 0.217 182 G C 1.751 176.506 174.900 -0.241 0.000 1.168 182 G CA 0.977 45.905 45.100 -0.287 0.000 0.771 182 G HN 0.267 nan 8.290 nan 0.000 0.551 183 M N 0.694 120.162 119.600 -0.219 0.000 2.117 183 M HA -0.071 4.480 4.480 0.119 0.000 0.262 183 M C 2.922 179.156 176.300 -0.111 0.000 1.065 183 M CA 1.386 56.557 55.300 -0.215 0.000 1.114 183 M CB -0.237 32.150 32.600 -0.356 0.000 1.361 183 M HN 0.201 nan 8.290 nan 0.000 0.408 184 S N 0.056 115.741 115.700 -0.025 0.000 2.368 184 S HA -0.179 4.363 4.470 0.119 0.000 0.225 184 S C 1.745 176.346 174.600 0.002 0.000 1.030 184 S CA 1.597 59.857 58.200 0.099 0.000 0.999 184 S CB -0.256 63.067 63.200 0.206 0.000 0.844 184 S HN 0.416 nan 8.310 nan 0.000 0.459 185 E N 1.480 121.693 120.200 0.022 0.000 2.077 185 E HA -0.161 4.261 4.350 0.119 0.000 0.193 185 E C 1.956 178.431 176.600 -0.209 0.000 0.989 185 E CA 1.447 57.848 56.400 0.002 0.000 0.800 185 E CB -0.197 29.530 29.700 0.045 0.000 0.746 185 E HN 0.600 nan 8.360 nan 0.000 0.452 186 E N -0.371 119.641 120.200 -0.314 0.000 2.072 186 E HA -0.148 4.273 4.350 0.119 0.000 0.191 186 E C 2.025 178.580 176.600 -0.075 0.000 0.985 186 E CA 1.067 57.294 56.400 -0.288 0.000 0.801 186 E CB -0.075 29.489 29.700 -0.226 0.000 0.750 186 E HN 0.334 nan 8.360 nan 0.000 0.452 187 L N 0.250 121.415 121.223 -0.095 0.000 2.109 187 L HA -0.107 4.305 4.340 0.119 0.000 0.207 187 L C 2.288 179.177 176.870 0.031 0.000 1.086 187 L CA 0.678 55.463 54.840 -0.092 0.000 0.760 187 L CB -0.087 41.791 42.059 -0.301 0.000 0.910 187 L HN 0.227 nan 8.230 nan 0.000 0.437 188 L N -1.492 119.731 121.223 -0.000 0.000 2.354 188 L HA 0.039 4.450 4.340 0.119 0.000 0.212 188 L C 2.144 179.102 176.870 0.147 0.000 1.091 188 L CA 0.366 55.208 54.840 0.004 0.000 0.828 188 L CB -0.011 41.828 42.059 -0.368 0.000 0.973 188 L HN 0.199 nan 8.230 nan 0.000 0.461 189 E N -1.586 118.710 120.200 0.161 0.000 2.354 189 E HA 0.057 4.479 4.350 0.119 0.000 0.203 189 E C 1.850 178.631 176.600 0.302 0.000 0.841 189 E CA 0.436 56.990 56.400 0.257 0.000 1.046 189 E CB 0.074 29.965 29.700 0.317 0.000 1.040 189 E HN 0.519 nan 8.360 nan 0.000 0.504 190 H N 1.692 120.806 119.070 0.073 0.000 2.436 190 H HA 0.135 4.763 4.556 0.120 0.000 0.294 190 H C 0.058 175.411 175.328 0.041 0.000 1.048 190 H CA 0.428 56.505 56.048 0.048 0.000 1.353 190 H CB 0.259 30.050 29.762 0.050 0.000 1.414 190 H HN -0.045 nan 8.280 nan 0.000 0.536 191 K N 0.897 121.410 120.400 0.188 0.000 3.278 191 K HA -0.191 4.201 4.320 0.119 0.000 0.270 191 K C 0.597 177.260 176.600 0.105 0.000 0.955 191 K CA -0.130 56.238 56.287 0.136 0.000 0.723 191 K CB -1.338 31.235 32.500 0.122 0.000 1.382 191 K HN 0.376 nan 8.250 nan 0.000 0.461 192 L N -0.009 121.281 121.223 0.112 0.000 2.549 192 L HA 0.023 4.434 4.340 0.119 0.000 0.229 192 L C 1.277 178.196 176.870 0.081 0.000 1.158 192 L CA 0.787 55.681 54.840 0.089 0.000 0.842 192 L CB -0.661 41.474 42.059 0.127 0.000 0.952 192 L HN 0.437 nan 8.230 nan 0.000 0.452 193 I N -4.843 115.786 120.570 0.098 0.000 2.913 193 I HA 0.399 4.641 4.170 0.119 0.000 0.302 193 I C -0.851 175.356 176.117 0.150 0.000 1.246 193 I CA -1.283 60.085 61.300 0.114 0.000 1.010 193 I CB 1.884 39.958 38.000 0.124 0.000 1.259 193 I HN -0.326 nan 8.210 nan 0.000 0.434 194 K N 3.338 123.824 120.400 0.142 0.000 2.220 194 K HA 0.316 4.708 4.320 0.119 0.000 0.283 194 K C -1.142 175.588 176.600 0.217 0.000 1.098 194 K CA 0.035 56.410 56.287 0.147 0.000 0.928 194 K CB 0.094 32.646 32.500 0.087 0.000 1.214 194 K HN 0.457 nan 8.250 nan 0.000 0.442 195 F N 2.696 122.703 119.950 0.095 0.000 2.405 195 F HA 0.194 4.793 4.527 0.119 0.000 0.355 195 F C 0.832 176.688 175.800 0.094 0.000 1.121 195 F CA -0.512 57.561 58.000 0.122 0.000 1.112 195 F CB 1.036 40.106 39.000 0.117 0.000 1.126 195 F HN 0.536 nan 8.300 nan 0.000 0.481 196 T N 1.618 115.839 114.554 -0.555 0.000 3.145 196 T HA 0.431 4.853 4.350 0.119 0.000 0.281 196 T C 0.635 174.956 174.700 -0.631 0.000 1.003 196 T CA 0.016 61.844 62.100 -0.453 0.000 0.901 196 T CB -0.360 68.375 68.868 -0.222 0.000 1.112 196 T HN 0.662 nan 8.240 nan 0.000 0.535 197 G N 1.151 109.184 108.800 -1.278 0.000 2.535 197 G HA2 0.556 4.588 3.960 0.119 0.000 0.303 197 G HA3 0.556 4.588 3.960 0.119 0.000 0.303 197 G C -0.748 173.906 174.900 -0.411 0.000 1.237 197 G CA -0.831 43.831 45.100 -0.731 0.000 0.986 197 G HN 0.285 nan 8.290 nan 0.000 0.494 198 N N -0.380 118.287 118.700 -0.054 0.000 2.421 198 N HA 0.354 5.165 4.740 0.119 0.000 0.285 198 N C -0.610 174.975 175.510 0.126 0.000 1.027 198 N CA -0.277 52.812 53.050 0.065 0.000 0.918 198 N CB 2.126 40.617 38.487 0.007 0.000 1.152 198 N HN 0.264 nan 8.380 nan 0.000 0.485 199 I N 1.362 122.007 120.570 0.125 0.000 2.315 199 I HA 0.174 4.415 4.170 0.119 0.000 0.291 199 I C 0.103 176.059 176.117 -0.268 0.000 1.006 199 I CA -0.139 61.113 61.300 -0.081 0.000 1.265 199 I CB 1.032 39.042 38.000 0.018 0.000 1.387 199 I HN 0.197 nan 8.210 nan 0.000 0.475 200 T N 7.508 121.877 114.554 -0.308 0.000 2.809 200 T HA 0.371 4.793 4.350 0.119 0.000 0.296 200 T C -0.558 173.976 174.700 -0.277 0.000 1.015 200 T CA -0.356 61.573 62.100 -0.285 0.000 0.954 200 T CB 1.044 69.831 68.868 -0.135 0.000 0.950 200 T HN 0.213 nan 8.240 nan 0.000 0.450 201 L N 6.185 127.217 121.223 -0.318 0.000 2.262 201 L HA 0.608 5.020 4.340 0.119 0.000 0.288 201 L C -0.852 176.034 176.870 0.026 0.000 1.035 201 L CA -0.468 54.315 54.840 -0.096 0.000 0.820 201 L CB 0.679 42.725 42.059 -0.021 0.000 1.204 201 L HN 0.383 nan 8.230 nan 0.000 0.424 202 V N 6.380 126.346 119.914 0.085 0.000 2.350 202 V HA 0.336 4.527 4.120 0.119 0.000 0.276 202 V C -0.882 175.375 176.094 0.270 0.000 1.028 202 V CA -0.597 61.796 62.300 0.156 0.000 0.860 202 V CB 0.725 32.627 31.823 0.132 0.000 0.990 202 V HN 0.643 nan 8.190 nan 0.000 0.453 203 Y N 3.871 124.249 120.300 0.130 0.000 2.338 203 Y HA 0.806 5.453 4.550 0.163 0.000 0.333 203 Y C 0.138 176.122 175.900 0.140 0.000 0.968 203 Y CA -1.560 56.636 58.100 0.159 0.000 1.123 203 Y CB 1.907 40.475 38.460 0.180 0.000 1.165 203 Y HN 0.668 nan 8.280 nan 0.000 0.452 204 G N 2.904 111.907 108.800 0.338 0.000 2.482 204 G HA2 0.844 4.875 3.960 0.119 0.000 0.317 204 G HA3 0.844 4.875 3.960 0.119 0.000 0.317 204 G C -1.734 173.184 174.900 0.030 0.000 1.241 204 G CA -0.359 44.800 45.100 0.098 0.000 0.967 204 G HN 1.028 nan 8.290 nan 0.000 0.482 205 A N 2.301 125.095 122.820 -0.043 0.000 2.599 205 A HA 0.859 5.251 4.320 0.119 0.000 0.290 205 A C -2.468 175.097 177.584 -0.032 0.000 1.101 205 A CA -0.988 51.040 52.037 -0.014 0.000 0.674 205 A CB 1.105 20.073 19.000 -0.053 0.000 1.277 205 A HN 0.358 nan 8.150 nan 0.000 0.419 206 P HA 0.002 nan 4.420 nan 0.000 0.215 206 P C -0.384 176.638 177.300 -0.463 0.000 1.157 206 P CA 1.603 64.570 63.100 -0.220 0.000 0.863 206 P CB -0.051 31.579 31.700 -0.115 0.000 0.787 207 Y N -2.432 117.877 120.300 0.015 0.000 2.545 207 Y HA 0.231 4.777 4.550 -0.005 0.000 0.348 207 Y C 1.899 177.791 175.900 -0.013 0.000 1.002 207 Y CA -0.611 57.491 58.100 0.003 0.000 1.039 207 Y CB 0.885 39.348 38.460 0.005 0.000 1.271 207 Y HN -0.253 nan 8.280 nan 0.000 0.467 208 S N -0.619 115.173 115.700 0.153 0.000 2.387 208 S HA -0.247 4.295 4.470 0.119 0.000 0.230 208 S C 1.042 175.680 174.600 0.065 0.000 1.035 208 S CA 1.995 60.236 58.200 0.070 0.000 1.014 208 S CB -0.469 62.769 63.200 0.063 0.000 0.836 208 S HN 0.840 nan 8.310 nan 0.000 0.466 209 D N 0.842 121.296 120.400 0.090 0.000 2.349 209 D HA 0.031 4.742 4.640 0.119 0.000 0.224 209 D C 1.227 177.570 176.300 0.072 0.000 1.029 209 D CA 0.379 54.415 54.000 0.061 0.000 0.879 209 D CB -0.461 40.357 40.800 0.030 0.000 0.906 209 D HN 0.657 nan 8.370 nan 0.000 0.528 210 E N -0.631 119.627 120.200 0.097 0.000 2.481 210 E HA 0.103 4.525 4.350 0.119 0.000 0.198 210 E C -0.168 176.480 176.600 0.080 0.000 1.027 210 E CA -0.484 55.977 56.400 0.103 0.000 0.900 210 E CB 0.500 30.287 29.700 0.145 0.000 0.993 210 E HN 0.091 nan 8.360 nan 0.000 0.482 211 L N 2.454 123.684 121.223 0.012 0.000 2.433 211 L HA 0.068 4.480 4.340 0.119 0.000 0.275 211 L C 0.197 177.155 176.870 0.147 0.000 1.128 211 L CA -0.073 54.739 54.840 -0.047 0.000 0.875 211 L CB 0.370 42.327 42.059 -0.169 0.000 1.171 211 L HN -0.122 nan 8.230 nan 0.000 0.463 212 V N 3.084 123.185 119.914 0.312 0.000 2.966 212 V HA 0.534 4.726 4.120 0.119 0.000 0.317 212 V C 0.955 177.219 176.094 0.283 0.000 1.070 212 V CA -0.951 61.497 62.300 0.246 0.000 1.008 212 V CB 1.663 33.605 31.823 0.198 0.000 1.070 212 V HN 0.780 nan 8.190 nan 0.000 0.457 213 M N 0.105 119.818 119.600 0.188 0.000 2.872 213 M HA -0.202 4.349 4.480 0.119 0.000 0.183 213 M C 0.792 177.248 176.300 0.260 0.000 0.631 213 M CA 0.887 56.306 55.300 0.199 0.000 0.672 213 M CB -2.130 30.588 32.600 0.196 0.000 2.432 213 M HN 0.863 nan 8.290 nan 0.000 0.376 214 M N 0.061 119.797 119.600 0.226 0.000 2.108 214 M HA -0.158 4.394 4.480 0.119 0.000 0.261 214 M C 1.662 178.058 176.300 0.160 0.000 1.066 214 M CA 2.080 57.504 55.300 0.207 0.000 1.107 214 M CB -0.798 31.895 32.600 0.154 0.000 1.356 214 M HN 0.264 nan 8.290 nan 0.000 0.406 215 D N -0.726 119.753 120.400 0.131 0.000 2.116 215 D HA -0.227 4.484 4.640 0.119 0.000 0.193 215 D C 1.896 178.260 176.300 0.106 0.000 0.998 215 D CA 1.422 55.482 54.000 0.099 0.000 0.836 215 D CB -0.510 40.339 40.800 0.081 0.000 0.951 215 D HN 0.473 nan 8.370 nan 0.000 0.449 216 Y N 1.276 121.590 120.300 0.023 0.000 2.145 216 Y HA -0.154 4.463 4.550 0.113 0.000 0.286 216 Y C 2.264 178.170 175.900 0.010 0.000 1.145 216 Y CA 1.326 59.425 58.100 -0.003 0.000 1.148 216 Y CB -0.460 37.984 38.460 -0.027 0.000 0.981 216 Y HN -0.079 nan 8.280 nan 0.000 0.507 217 L N 0.178 121.403 121.223 0.003 0.000 2.027 217 L HA -0.221 4.190 4.340 0.119 0.000 0.206 217 L C 2.509 179.360 176.870 -0.032 0.000 1.074 217 L CA 1.773 56.587 54.840 -0.043 0.000 0.745 217 L CB -0.580 41.638 42.059 0.266 0.000 0.898 217 L HN 0.109 nan 8.230 nan 0.000 0.433 218 K N 0.020 120.457 120.400 0.061 0.000 2.103 218 K HA -0.149 4.242 4.320 0.119 0.000 0.207 218 K C 2.109 178.712 176.600 0.005 0.000 1.048 218 K CA 1.325 57.656 56.287 0.075 0.000 0.930 218 K CB -0.500 32.048 32.500 0.079 0.000 0.716 218 K HN 0.429 nan 8.250 nan 0.000 0.444 219 G N 1.364 110.124 108.800 -0.067 0.000 2.418 219 G HA2 -0.227 3.805 3.960 0.119 0.000 0.217 219 G HA3 -0.227 3.805 3.960 0.119 0.000 0.217 219 G C 1.464 176.277 174.900 -0.144 0.000 1.158 219 G CA 0.475 45.520 45.100 -0.092 0.000 0.771 219 G HN 0.106 nan 8.290 nan 0.000 0.545 220 L N 0.074 121.092 121.223 -0.341 0.000 2.083 220 L HA -0.090 4.322 4.340 0.119 0.000 0.209 220 L C 2.782 179.537 176.870 -0.192 0.000 1.083 220 L CA 1.623 56.195 54.840 -0.448 0.000 0.752 220 L CB -0.347 41.060 42.059 -1.085 0.000 0.899 220 L HN 0.392 nan 8.230 nan 0.000 0.433 221 E N 0.122 120.307 120.200 -0.026 0.000 2.072 221 E HA -0.215 4.207 4.350 0.119 0.000 0.191 221 E C 2.170 178.881 176.600 0.184 0.000 0.985 221 E CA 1.487 58.065 56.400 0.296 0.000 0.801 221 E CB 0.107 30.014 29.700 0.346 0.000 0.750 221 E HN 0.479 nan 8.360 nan 0.000 0.452 222 S N -0.324 115.432 115.700 0.095 0.000 2.522 222 S HA 0.011 4.553 4.470 0.119 0.000 0.227 222 S C 1.547 176.165 174.600 0.030 0.000 0.986 222 S CA 0.372 58.609 58.200 0.062 0.000 0.929 222 S CB 0.060 63.281 63.200 0.036 0.000 0.769 222 S HN 0.149 nan 8.310 nan 0.000 0.529 223 K N -0.603 119.811 120.400 0.022 0.000 2.361 223 K HA 0.224 4.616 4.320 0.119 0.000 0.194 223 K C 0.963 177.397 176.600 -0.276 0.000 1.032 223 K CA 0.475 56.691 56.287 -0.119 0.000 1.048 223 K CB 0.130 32.532 32.500 -0.164 0.000 0.842 223 K HN 0.516 nan 8.250 nan 0.000 0.526 224 H N -1.277 117.818 119.070 0.041 0.000 2.348 224 H HA 0.053 4.680 4.556 0.118 0.000 0.233 224 H C 0.727 176.113 175.328 0.096 0.000 0.889 224 H CA 0.549 56.642 56.048 0.075 0.000 1.034 224 H CB 1.041 30.862 29.762 0.098 0.000 1.393 224 H HN -0.199 nan 8.280 nan 0.000 0.422 225 K N -0.499 120.042 120.400 0.234 0.000 3.443 225 K HA -0.271 4.120 4.320 0.119 0.000 0.323 225 K C 1.247 177.960 176.600 0.187 0.000 0.757 225 K CA 1.297 57.685 56.287 0.168 0.000 1.417 225 K CB -2.037 30.527 32.500 0.105 0.000 1.338 225 K HN 0.452 nan 8.250 nan 0.000 0.459 226 N N 0.082 118.931 118.700 0.248 0.000 2.585 226 N HA 0.050 4.862 4.740 0.119 0.000 0.188 226 N C -0.009 175.672 175.510 0.285 0.000 1.102 226 N CA 1.113 54.308 53.050 0.240 0.000 0.920 226 N CB -0.080 38.578 38.487 0.284 0.000 0.963 226 N HN 0.600 nan 8.380 nan 0.000 0.447 227 F N 0.253 120.267 119.950 0.108 0.000 2.617 227 F HA 0.351 4.946 4.527 0.113 0.000 0.325 227 F C -0.757 175.088 175.800 0.074 0.000 1.179 227 F CA -1.094 56.950 58.000 0.074 0.000 0.965 227 F CB 0.996 40.012 39.000 0.028 0.000 1.232 227 F HN -0.307 nan 8.300 nan 0.000 0.461 228 K N 6.183 126.398 120.400 -0.307 0.000 2.164 228 K HA 0.684 5.075 4.320 0.119 0.000 0.258 228 K C -2.110 174.272 176.600 -0.365 0.000 0.951 228 K CA -0.938 55.240 56.287 -0.182 0.000 0.844 228 K CB 1.792 34.243 32.500 -0.081 0.000 1.099 228 K HN 0.693 nan 8.250 nan 0.000 0.435 229 L N 5.998 127.179 121.223 -0.070 0.000 2.325 229 L HA 0.530 4.942 4.340 0.119 0.000 0.281 229 L C -1.513 175.398 176.870 0.067 0.000 1.004 229 L CA -0.322 54.532 54.840 0.022 0.000 0.823 229 L CB 1.144 43.353 42.059 0.249 0.000 1.236 229 L HN 0.643 nan 8.230 nan 0.000 0.415 230 I N 3.746 124.360 120.570 0.072 0.000 2.569 230 I HA 0.587 4.828 4.170 0.119 0.000 0.296 230 I C -0.206 175.985 176.117 0.124 0.000 1.028 230 I CA -0.534 60.819 61.300 0.088 0.000 1.082 230 I CB 2.429 40.474 38.000 0.075 0.000 1.264 230 I HN 0.701 nan 8.210 nan 0.000 0.429 231 T N 1.636 116.247 114.554 0.096 0.000 2.908 231 T HA 0.834 5.255 4.350 0.119 0.000 0.290 231 T C -0.606 174.133 174.700 0.066 0.000 1.034 231 T CA -0.905 61.237 62.100 0.070 0.000 1.010 231 T CB 2.088 70.961 68.868 0.009 0.000 1.068 231 T HN 0.687 nan 8.240 nan 0.000 0.481 232 A N 2.847 125.705 122.820 0.063 0.000 2.483 232 A HA 0.646 5.037 4.320 0.119 0.000 0.308 232 A C -0.160 177.454 177.584 0.050 0.000 1.291 232 A CA -0.880 51.211 52.037 0.090 0.000 0.774 232 A CB -0.170 18.933 19.000 0.172 0.000 1.134 232 A HN 0.883 nan 8.150 nan 0.000 0.471 233 I N 3.123 123.700 120.570 0.011 0.000 2.256 233 I HA 0.059 4.301 4.170 0.119 0.000 0.294 233 I C 1.676 177.768 176.117 -0.042 0.000 1.127 233 I CA -0.083 61.199 61.300 -0.029 0.000 1.247 233 I CB 0.838 38.818 38.000 -0.033 0.000 1.460 233 I HN 0.737 nan 8.210 nan 0.000 0.511 234 S N 5.088 120.783 115.700 -0.009 0.000 2.400 234 S HA -0.166 4.375 4.470 0.119 0.000 0.232 234 S C 1.667 176.201 174.600 -0.109 0.000 1.025 234 S CA 0.886 59.093 58.200 0.010 0.000 0.993 234 S CB -0.176 63.160 63.200 0.226 0.000 0.808 234 S HN 0.669 nan 8.310 nan 0.000 0.478 235 R N 0.568 120.926 120.500 -0.236 0.000 2.427 235 R HA 0.342 4.753 4.340 0.119 0.000 0.262 235 R C 0.860 177.046 176.300 -0.189 0.000 0.943 235 R CA 0.223 56.147 56.100 -0.292 0.000 1.081 235 R CB 0.171 30.108 30.300 -0.605 0.000 1.166 235 R HN 0.560 nan 8.270 nan 0.000 0.534 236 E N 0.008 120.134 120.200 -0.123 0.000 2.639 236 E HA 0.104 4.526 4.350 0.119 0.000 0.225 236 E C -0.575 176.002 176.600 -0.038 0.000 0.921 236 E CA 0.134 56.513 56.400 -0.035 0.000 1.184 236 E CB 1.107 30.814 29.700 0.012 0.000 1.160 236 E HN 0.193 nan 8.360 nan 0.000 0.547 237 E N 1.037 121.199 120.200 -0.063 0.000 2.314 237 E HA 0.358 4.780 4.350 0.119 0.000 0.272 237 E C -1.063 175.474 176.600 -0.105 0.000 0.884 237 E CA -0.545 55.816 56.400 -0.066 0.000 0.753 237 E CB 2.350 32.022 29.700 -0.046 0.000 1.213 237 E HN -0.145 nan 8.360 nan 0.000 0.432 238 K N 2.292 122.622 120.400 -0.116 0.000 2.221 238 K HA 0.287 4.678 4.320 0.119 0.000 0.258 238 K C -0.183 176.303 176.600 -0.191 0.000 0.944 238 K CA -0.840 55.349 56.287 -0.164 0.000 0.823 238 K CB 1.347 33.766 32.500 -0.134 0.000 1.113 238 K HN 0.558 nan 8.250 nan 0.000 0.431 239 N N 0.223 118.752 118.700 -0.284 0.000 2.444 239 N HA -0.039 4.772 4.740 0.119 0.000 0.255 239 N C 0.398 175.745 175.510 -0.273 0.000 1.255 239 N CA -0.167 52.712 53.050 -0.286 0.000 0.933 239 N CB 1.115 39.323 38.487 -0.465 0.000 1.143 239 N HN 0.569 nan 8.380 nan 0.000 0.453 240 S N -0.059 115.383 115.700 -0.429 0.000 2.562 240 S HA 0.019 4.561 4.470 0.119 0.000 0.221 240 S C 1.070 175.389 174.600 -0.468 0.000 0.975 240 S CA -0.036 57.873 58.200 -0.485 0.000 0.918 240 S CB -0.443 62.400 63.200 -0.594 0.000 0.772 240 S HN 0.564 nan 8.310 nan 0.000 0.531 241 F N 3.016 122.936 119.950 -0.051 0.000 2.188 241 F HA 0.193 4.791 4.527 0.117 0.000 0.289 241 F C 2.001 177.785 175.800 -0.028 0.000 1.082 241 F CA 0.818 58.809 58.000 -0.016 0.000 1.282 241 F CB -0.246 38.776 39.000 0.037 0.000 1.060 241 F HN 0.346 nan 8.300 nan 0.000 0.493 242 D N -1.967 118.508 120.400 0.126 0.000 2.500 242 D HA 0.211 4.923 4.640 0.119 0.000 0.217 242 D C 1.605 177.889 176.300 -0.027 0.000 1.159 242 D CA 0.570 54.599 54.000 0.048 0.000 0.828 242 D CB 0.105 40.946 40.800 0.068 0.000 1.039 242 D HN 0.311 nan 8.370 nan 0.000 0.512 243 G N -0.131 108.622 108.800 -0.078 0.000 2.168 243 G HA2 -0.177 3.854 3.960 0.119 0.000 0.263 243 G HA3 -0.177 3.854 3.960 0.119 0.000 0.263 243 G C 0.717 175.542 174.900 -0.126 0.000 0.977 243 G CA 0.294 45.332 45.100 -0.103 0.000 0.659 243 G HN 0.798 nan 8.290 nan 0.000 0.533 244 G N -0.817 107.887 108.800 -0.160 0.000 2.535 244 G HA2 0.559 4.591 3.960 0.119 0.000 0.282 244 G HA3 0.559 4.591 3.960 0.119 0.000 0.282 244 G C 0.425 175.149 174.900 -0.293 0.000 1.350 244 G CA -0.657 44.330 45.100 -0.189 0.000 1.039 244 G HN 0.544 nan 8.290 nan 0.000 0.509 245 R N -1.000 119.295 120.500 -0.341 0.000 2.698 245 R HA 0.082 4.494 4.340 0.119 0.000 0.266 245 R C 0.074 176.052 176.300 -0.537 0.000 1.026 245 R CA -0.212 55.640 56.100 -0.413 0.000 1.102 245 R CB 0.371 30.389 30.300 -0.470 0.000 0.978 245 R HN 0.386 nan 8.270 nan 0.000 0.436 246 M N 3.746 123.162 119.600 -0.305 0.000 2.193 246 M HA 0.140 4.692 4.480 0.119 0.000 0.342 246 M C -1.556 174.836 176.300 0.154 0.000 1.413 246 M CA 0.289 55.511 55.300 -0.129 0.000 1.191 246 M CB 0.061 32.632 32.600 -0.048 0.000 1.633 246 M HN 0.304 nan 8.290 nan 0.000 0.458 247 Y N 3.956 124.516 120.300 0.434 0.000 2.568 247 Y HA 0.351 4.967 4.550 0.110 0.000 0.327 247 Y C 1.374 177.400 175.900 0.210 0.000 1.163 247 Y CA -1.357 56.905 58.100 0.269 0.000 1.219 247 Y CB 0.546 39.114 38.460 0.181 0.000 1.308 247 Y HN 0.733 nan 8.280 nan 0.000 0.503 248 I N -1.444 119.302 120.570 0.293 0.000 2.423 248 I HA -0.204 4.038 4.170 0.119 0.000 0.254 248 I C 1.692 177.888 176.117 0.131 0.000 1.151 248 I CA 1.914 63.330 61.300 0.193 0.000 1.421 248 I CB -0.514 37.583 38.000 0.163 0.000 1.079 248 I HN 0.473 nan 8.210 nan 0.000 0.431 249 S N 1.135 116.872 115.700 0.061 0.000 2.382 249 S HA -0.232 4.309 4.470 0.119 0.000 0.228 249 S C 1.745 176.274 174.600 -0.118 0.000 1.027 249 S CA 1.515 59.666 58.200 -0.083 0.000 0.991 249 S CB -1.106 61.981 63.200 -0.188 0.000 0.823 249 S HN 0.677 nan 8.310 nan 0.000 0.469 250 H N 1.069 120.220 119.070 0.134 0.000 2.462 250 H HA 0.240 4.866 4.556 0.117 0.000 0.292 250 H C 2.412 177.870 175.328 0.217 0.000 1.049 250 H CA 1.038 57.190 56.048 0.173 0.000 1.334 250 H CB 0.030 29.947 29.762 0.259 0.000 1.404 250 H HN 0.162 nan 8.280 nan 0.000 0.544 251 R N 0.420 121.079 120.500 0.265 0.000 2.092 251 R HA -0.054 4.358 4.340 0.119 0.000 0.231 251 R C 2.295 178.685 176.300 0.149 0.000 1.119 251 R CA 0.600 56.820 56.100 0.201 0.000 0.970 251 R CB -0.793 29.606 30.300 0.166 0.000 0.864 251 R HN 0.250 nan 8.270 nan 0.000 0.440 252 V N 1.286 121.262 119.914 0.104 0.000 2.287 252 V HA -0.264 3.928 4.120 0.119 0.000 0.248 252 V C 2.648 178.770 176.094 0.047 0.000 1.053 252 V CA 2.038 64.377 62.300 0.065 0.000 1.027 252 V CB -0.539 31.291 31.823 0.012 0.000 0.646 252 V HN 0.305 nan 8.190 nan 0.000 0.447 253 R N -0.171 120.334 120.500 0.009 0.000 2.096 253 R HA -0.193 4.219 4.340 0.119 0.000 0.235 253 R C 2.212 178.572 176.300 0.100 0.000 1.127 253 R CA 1.824 57.889 56.100 -0.059 0.000 0.968 253 R CB -0.153 29.928 30.300 -0.364 0.000 0.861 253 R HN 0.630 nan 8.270 nan 0.000 0.440 254 E N -0.391 119.945 120.200 0.226 0.000 2.208 254 E HA -0.105 4.317 4.350 0.119 0.000 0.193 254 E C 0.628 177.312 176.600 0.139 0.000 0.988 254 E CA 0.464 57.009 56.400 0.241 0.000 0.828 254 E CB 0.296 30.135 29.700 0.232 0.000 0.763 254 E HN 0.261 nan 8.360 nan 0.000 0.478 255 Q N -0.207 119.661 119.800 0.113 0.000 2.399 255 Q HA 0.238 4.650 4.340 0.119 0.000 0.307 255 Q C 0.923 176.973 176.000 0.083 0.000 0.933 255 Q CA -0.122 55.734 55.803 0.089 0.000 0.995 255 Q CB 0.795 29.585 28.738 0.087 0.000 1.191 255 Q HN 0.190 nan 8.270 nan 0.000 0.426 256 A N 0.656 123.521 122.820 0.076 0.000 1.917 256 A HA -0.225 4.166 4.320 0.119 0.000 0.219 256 A C 1.902 179.526 177.584 0.067 0.000 1.182 256 A CA 1.431 53.505 52.037 0.062 0.000 0.633 256 A CB 0.063 19.093 19.000 0.050 0.000 0.819 256 A HN 0.244 nan 8.150 nan 0.000 0.448 257 E N -0.495 119.741 120.200 0.060 0.000 2.076 257 E HA 0.004 4.426 4.350 0.119 0.000 0.190 257 E C 2.388 179.022 176.600 0.055 0.000 0.979 257 E CA 1.102 57.533 56.400 0.052 0.000 0.807 257 E CB -0.665 29.058 29.700 0.040 0.000 0.761 257 E HN 0.561 nan 8.360 nan 0.000 0.454 258 A N 1.067 123.921 122.820 0.057 0.000 1.933 258 A HA -0.138 4.254 4.320 0.119 0.000 0.218 258 A C 2.582 180.219 177.584 0.088 0.000 1.175 258 A CA 1.358 53.426 52.037 0.051 0.000 0.628 258 A CB -0.624 18.402 19.000 0.043 0.000 0.814 258 A HN 0.127 nan 8.150 nan 0.000 0.444 259 V N -0.080 119.920 119.914 0.143 0.000 2.307 259 V HA -0.262 3.930 4.120 0.119 0.000 0.245 259 V C 2.480 178.710 176.094 0.226 0.000 1.045 259 V CA 2.366 64.822 62.300 0.260 0.000 1.024 259 V CB -0.593 31.357 31.823 0.212 0.000 0.651 259 V HN 0.547 nan 8.190 nan 0.000 0.449 260 K N -0.215 120.265 120.400 0.134 0.000 2.057 260 K HA -0.182 4.210 4.320 0.119 0.000 0.207 260 K C 2.269 178.915 176.600 0.075 0.000 1.049 260 K CA 1.352 57.701 56.287 0.103 0.000 0.931 260 K CB -0.199 32.341 32.500 0.067 0.000 0.714 260 K HN 0.375 nan 8.250 nan 0.000 0.440 261 K N 0.609 121.039 120.400 0.050 0.000 2.113 261 K HA -0.144 4.247 4.320 0.119 0.000 0.208 261 K C 2.022 178.621 176.600 -0.002 0.000 1.047 261 K CA 1.348 57.644 56.287 0.016 0.000 0.928 261 K CB -0.115 32.386 32.500 0.001 0.000 0.716 261 K HN 0.173 nan 8.250 nan 0.000 0.446 262 I N 0.743 121.307 120.570 -0.010 0.000 2.406 262 I HA -0.225 4.016 4.170 0.119 0.000 0.249 262 I C 2.090 178.195 176.117 -0.019 0.000 1.122 262 I CA 0.842 62.079 61.300 -0.105 0.000 1.431 262 I CB -0.124 37.635 38.000 -0.401 0.000 1.087 262 I HN 0.119 nan 8.210 nan 0.000 0.424 263 L N 0.697 121.986 121.223 0.110 0.000 2.141 263 L HA -0.158 4.253 4.340 0.119 0.000 0.209 263 L C 1.674 178.594 176.870 0.083 0.000 1.094 263 L CA 1.163 56.097 54.840 0.157 0.000 0.763 263 L CB -0.395 41.790 42.059 0.209 0.000 0.908 263 L HN 0.358 nan 8.230 nan 0.000 0.437 264 N N -0.828 117.903 118.700 0.052 0.000 2.250 264 N HA 0.049 4.860 4.740 0.119 0.000 0.190 264 N C 1.396 176.907 175.510 0.002 0.000 1.116 264 N CA 0.747 53.814 53.050 0.028 0.000 0.881 264 N CB 0.580 39.082 38.487 0.026 0.000 1.006 264 N HN 0.165 nan 8.380 nan 0.000 0.491 265 G N -0.507 108.286 108.800 -0.012 0.000 3.502 265 G HA2 0.379 4.410 3.960 0.119 0.000 0.267 265 G HA3 0.379 4.410 3.960 0.119 0.000 0.267 265 G C 0.859 175.720 174.900 -0.066 0.000 1.090 265 G CA -0.013 45.059 45.100 -0.046 0.000 0.795 265 G HN 0.275 nan 8.290 nan 0.000 0.535 266 G N -0.418 108.366 108.800 -0.027 0.000 2.225 266 G HA2 -0.014 4.018 3.960 0.119 0.000 0.267 266 G HA3 -0.014 4.018 3.960 0.119 0.000 0.267 266 G C 0.809 175.753 174.900 0.073 0.000 1.024 266 G CA 0.382 45.480 45.100 -0.003 0.000 0.784 266 G HN 0.980 nan 8.290 nan 0.000 0.507 267 G N -1.106 107.720 108.800 0.043 0.000 2.588 267 G HA2 0.643 4.674 3.960 0.119 0.000 0.278 267 G HA3 0.643 4.674 3.960 0.119 0.000 0.278 267 G C 0.154 175.060 174.900 0.009 0.000 1.307 267 G CA -0.705 44.451 45.100 0.093 0.000 1.016 267 G HN 0.549 nan 8.290 nan 0.000 0.503 268 R N -1.423 119.012 120.500 -0.108 0.000 2.807 268 R HA 0.457 4.869 4.340 0.119 0.000 0.276 268 R C -1.681 174.379 176.300 -0.399 0.000 0.979 268 R CA -0.585 55.415 56.100 -0.165 0.000 0.928 268 R CB 2.089 32.334 30.300 -0.091 0.000 1.191 268 R HN 0.345 nan 8.270 nan 0.000 0.471 269 F N 1.671 121.603 119.950 -0.030 0.000 2.449 269 F HA 0.392 4.989 4.527 0.117 0.000 0.342 269 F C -0.632 175.150 175.800 -0.030 0.000 1.127 269 F CA -0.618 57.386 58.000 0.007 0.000 0.975 269 F CB 1.137 40.155 39.000 0.031 0.000 1.146 269 F HN 0.326 nan 8.300 nan 0.000 0.444 270 Y N 4.156 124.669 120.300 0.355 0.000 2.328 270 Y HA 0.633 5.254 4.550 0.119 0.000 0.337 270 Y C -0.189 176.061 175.900 0.584 0.000 0.966 270 Y CA -0.783 57.580 58.100 0.440 0.000 1.136 270 Y CB 1.362 40.122 38.460 0.500 0.000 1.170 270 Y HN 0.346 nan 8.280 nan 0.000 0.470 271 I N 3.839 124.874 120.570 0.775 0.000 2.418 271 I HA 0.466 4.708 4.170 0.119 0.000 0.287 271 I C -0.900 175.585 176.117 0.614 0.000 1.008 271 I CA -0.561 61.098 61.300 0.598 0.000 1.104 271 I CB 1.440 39.653 38.000 0.355 0.000 1.264 271 I HN 0.591 nan 8.210 nan 0.000 0.438 272 C N 4.974 124.583 119.300 0.515 0.000 2.880 272 C HA 0.968 5.499 4.460 0.119 0.000 0.320 272 C C 0.184 175.211 174.990 0.062 0.000 1.176 272 C CA 0.579 59.712 59.018 0.191 0.000 1.390 272 C CB 0.765 28.465 27.740 -0.066 0.000 1.846 272 C HN 1.126 nan 8.230 nan 0.000 0.478 273 G N 2.787 111.477 108.800 -0.184 0.000 2.298 273 G HA2 0.462 4.494 3.960 0.119 0.000 0.309 273 G HA3 0.462 4.494 3.960 0.119 0.000 0.309 273 G C -0.442 174.092 174.900 -0.610 0.000 1.279 273 G CA 0.061 44.945 45.100 -0.360 0.000 1.042 273 G HN 1.698 nan 8.290 nan 0.000 0.480 274 G N -0.334 108.215 108.800 -0.418 0.000 2.788 274 G HA2 0.901 4.932 3.960 0.119 0.000 0.293 274 G HA3 0.901 4.932 3.960 0.119 0.000 0.293 274 G C -2.648 172.150 174.900 -0.171 0.000 1.305 274 G CA -0.661 44.246 45.100 -0.322 0.000 1.005 274 G HN 0.686 nan 8.290 nan 0.000 0.496 275 P HA 0.268 nan 4.420 nan 0.000 0.282 275 P C -0.467 176.774 177.300 -0.099 0.000 1.287 275 P CA -0.713 62.327 63.100 -0.100 0.000 0.792 275 P CB 0.901 32.570 31.700 -0.053 0.000 1.163 276 K N -0.137 120.232 120.400 -0.052 0.000 2.511 276 K HA 0.172 4.564 4.320 0.119 0.000 0.280 276 K C 0.983 177.569 176.600 -0.023 0.000 1.008 276 K CA 1.256 57.529 56.287 -0.024 0.000 1.050 276 K CB -1.012 31.496 32.500 0.012 0.000 0.889 276 K HN 0.809 nan 8.250 nan 0.000 0.484 277 G N 4.145 112.939 108.800 -0.010 0.000 2.147 277 G HA2 -0.283 3.749 3.960 0.119 0.000 0.244 277 G HA3 -0.283 3.749 3.960 0.119 0.000 0.244 277 G C 0.364 175.253 174.900 -0.018 0.000 1.005 277 G CA 0.669 45.769 45.100 -0.001 0.000 0.713 277 G HN 0.761 nan 8.290 nan 0.000 0.515 278 M N -0.231 119.348 119.600 -0.034 0.000 2.619 278 M HA 0.235 4.787 4.480 0.119 0.000 0.251 278 M C 1.945 178.238 176.300 -0.011 0.000 1.106 278 M CA 2.043 57.311 55.300 -0.054 0.000 1.086 278 M CB -0.136 32.405 32.600 -0.097 0.000 1.465 278 M HN 0.260 nan 8.290 nan 0.000 0.506 279 E N 1.480 121.703 120.200 0.038 0.000 2.208 279 E HA -0.210 4.212 4.350 0.119 0.000 0.193 279 E C 1.733 178.405 176.600 0.120 0.000 0.988 279 E CA 1.196 57.651 56.400 0.091 0.000 0.828 279 E CB -0.620 29.160 29.700 0.134 0.000 0.763 279 E HN 0.783 nan 8.360 nan 0.000 0.478 280 K N 1.064 121.520 120.400 0.094 0.000 2.001 280 K HA -0.160 4.232 4.320 0.119 0.000 0.214 280 K C 2.276 178.896 176.600 0.034 0.000 1.050 280 K CA 2.030 58.344 56.287 0.045 0.000 0.934 280 K CB -0.680 31.692 32.500 -0.213 0.000 0.718 280 K HN 0.246 nan 8.250 nan 0.000 0.443 281 G N 0.412 109.197 108.800 -0.024 0.000 2.440 281 G HA2 -0.221 3.810 3.960 0.119 0.000 0.218 281 G HA3 -0.221 3.810 3.960 0.119 0.000 0.218 281 G C 1.525 176.404 174.900 -0.034 0.000 1.154 281 G CA 1.043 46.119 45.100 -0.040 0.000 0.767 281 G HN 0.240 nan 8.290 nan 0.000 0.552 282 V N 1.147 121.056 119.914 -0.008 0.000 2.307 282 V HA -0.134 4.057 4.120 0.119 0.000 0.245 282 V C 2.789 178.868 176.094 -0.026 0.000 1.045 282 V CA 1.499 63.788 62.300 -0.018 0.000 1.024 282 V CB -0.383 31.450 31.823 0.017 0.000 0.651 282 V HN 0.388 nan 8.190 nan 0.000 0.449 283 I N 0.889 121.491 120.570 0.052 0.000 2.179 283 I HA -0.249 3.992 4.170 0.119 0.000 0.242 283 I C 2.604 178.755 176.117 0.056 0.000 1.088 283 I CA 2.042 63.388 61.300 0.076 0.000 1.357 283 I CB -0.549 37.562 38.000 0.185 0.000 1.051 283 I HN 0.540 nan 8.210 nan 0.000 0.409 284 E N 0.789 121.055 120.200 0.110 0.000 2.478 284 E HA -0.224 4.198 4.350 0.119 0.000 0.198 284 E C 1.657 178.188 176.600 -0.114 0.000 1.046 284 E CA 0.740 57.144 56.400 0.006 0.000 0.870 284 E CB -0.082 29.659 29.700 0.068 0.000 0.818 284 E HN 0.441 nan 8.360 nan 0.000 0.527 285 E N 1.282 121.416 120.200 -0.110 0.000 2.122 285 E HA 0.031 4.452 4.350 0.119 0.000 0.190 285 E C 1.872 178.379 176.600 -0.156 0.000 0.977 285 E CA 0.561 56.873 56.400 -0.146 0.000 0.820 285 E CB 0.004 29.618 29.700 -0.143 0.000 0.770 285 E HN 0.333 nan 8.360 nan 0.000 0.462 286 I N 0.659 121.133 120.570 -0.159 0.000 2.394 286 I HA -0.248 3.993 4.170 0.119 0.000 0.251 286 I C 2.533 178.536 176.117 -0.191 0.000 1.136 286 I CA 1.117 62.322 61.300 -0.157 0.000 1.425 286 I CB -0.258 37.593 38.000 -0.248 0.000 1.079 286 I HN 0.262 nan 8.210 nan 0.000 0.425 287 Q N 1.486 121.025 119.800 -0.436 0.000 2.079 287 Q HA -0.199 4.212 4.340 0.119 0.000 0.200 287 Q C 2.172 177.890 176.000 -0.469 0.000 0.974 287 Q CA 1.357 56.597 55.803 -0.939 0.000 0.840 287 Q CB 0.146 28.177 28.738 -1.177 0.000 0.898 287 Q HN 0.406 nan 8.270 nan 0.000 0.430 288 K N 0.238 120.462 120.400 -0.293 0.000 2.074 288 K HA -0.165 4.227 4.320 0.119 0.000 0.209 288 K C 2.061 178.577 176.600 -0.139 0.000 1.048 288 K CA 1.512 57.685 56.287 -0.190 0.000 0.926 288 K CB -0.174 32.231 32.500 -0.159 0.000 0.713 288 K HN 0.324 nan 8.250 nan 0.000 0.444 289 I N 1.125 121.624 120.570 -0.118 0.000 2.315 289 I HA -0.262 3.979 4.170 0.119 0.000 0.248 289 I C 2.623 178.724 176.117 -0.025 0.000 1.117 289 I CA 1.315 62.583 61.300 -0.053 0.000 1.404 289 I CB -0.380 37.608 38.000 -0.019 0.000 1.071 289 I HN 0.220 nan 8.210 nan 0.000 0.419 290 S N 0.383 116.064 115.700 -0.031 0.000 2.406 290 S HA -0.013 4.528 4.470 0.119 0.000 0.228 290 S C 1.888 176.478 174.600 -0.017 0.000 1.020 290 S CA 0.918 59.135 58.200 0.027 0.000 0.965 290 S CB -0.081 63.205 63.200 0.144 0.000 0.798 290 S HN 0.614 nan 8.310 nan 0.000 0.488 291 G N 1.641 110.391 108.800 -0.082 0.000 2.199 291 G HA2 -0.287 3.744 3.960 0.119 0.000 0.254 291 G HA3 -0.287 3.744 3.960 0.119 0.000 0.254 291 G C 0.025 174.877 174.900 -0.080 0.000 0.982 291 G CA 0.125 45.181 45.100 -0.073 0.000 0.632 291 G HN 0.758 nan 8.290 nan 0.000 0.529 292 N N 1.279 119.926 118.700 -0.088 0.000 2.454 292 N HA 0.221 5.033 4.740 0.119 0.000 0.260 292 N C 1.323 176.767 175.510 -0.110 0.000 1.218 292 N CA 1.401 54.416 53.050 -0.059 0.000 0.904 292 N CB 0.713 39.236 38.487 0.059 0.000 1.065 292 N HN 0.518 nan 8.380 nan 0.000 0.462 293 T N 0.084 114.604 114.554 -0.056 0.000 3.174 293 T HA 0.289 4.711 4.350 0.119 0.000 0.269 293 T C 1.022 175.708 174.700 -0.023 0.000 1.017 293 T CA -0.479 61.589 62.100 -0.053 0.000 0.899 293 T CB -0.060 68.785 68.868 -0.038 0.000 1.077 293 T HN 0.406 nan 8.240 nan 0.000 0.552 294 G N 2.074 110.875 108.800 0.001 0.000 2.712 294 G HA2 0.396 4.428 3.960 0.119 0.000 0.258 294 G HA3 0.396 4.428 3.960 0.119 0.000 0.258 294 G C 0.395 175.318 174.900 0.039 0.000 1.241 294 G CA -0.063 45.056 45.100 0.031 0.000 0.923 294 G HN 0.586 nan 8.290 nan 0.000 0.548 295 T N -2.612 111.978 114.554 0.060 0.000 2.856 295 T HA 0.001 4.423 4.350 0.119 0.000 0.306 295 T C 1.204 175.981 174.700 0.127 0.000 1.062 295 T CA 0.255 62.405 62.100 0.084 0.000 1.083 295 T CB 0.603 69.521 68.868 0.082 0.000 0.984 295 T HN 0.543 nan 8.240 nan 0.000 0.542 296 Y N 2.105 122.423 120.300 0.029 0.000 2.139 296 Y HA -0.261 4.360 4.550 0.118 0.000 0.282 296 Y C 2.417 178.384 175.900 0.111 0.000 1.179 296 Y CA 2.557 60.688 58.100 0.052 0.000 1.161 296 Y CB -0.411 38.059 38.460 0.017 0.000 0.970 296 Y HN 0.937 nan 8.280 nan 0.000 0.511 297 E N 0.083 120.335 120.200 0.087 0.000 2.152 297 E HA -0.158 4.263 4.350 0.119 0.000 0.192 297 E C 1.741 178.340 176.600 -0.002 0.000 0.983 297 E CA 1.773 58.163 56.400 -0.016 0.000 0.818 297 E CB -0.575 29.179 29.700 0.090 0.000 0.758 297 E HN 0.675 nan 8.360 nan 0.000 0.467 298 E N -0.516 119.718 120.200 0.057 0.000 2.106 298 E HA -0.131 4.291 4.350 0.119 0.000 0.192 298 E C 1.666 178.324 176.600 0.097 0.000 0.984 298 E CA 1.119 57.572 56.400 0.089 0.000 0.806 298 E CB -0.286 29.466 29.700 0.087 0.000 0.750 298 E HN 0.361 nan 8.360 nan 0.000 0.458 299 F N 2.034 121.933 119.950 -0.086 0.000 2.163 299 F HA -0.105 4.493 4.527 0.118 0.000 0.297 299 F C 2.311 178.035 175.800 -0.126 0.000 1.094 299 F CA 1.465 59.395 58.000 -0.117 0.000 1.290 299 F CB 0.070 38.980 39.000 -0.150 0.000 1.017 299 F HN -0.234 nan 8.300 nan 0.000 0.483 300 K N -0.798 119.511 120.400 -0.152 0.000 2.026 300 K HA -0.263 4.128 4.320 0.119 0.000 0.208 300 K C 2.373 178.884 176.600 -0.147 0.000 1.048 300 K CA 1.846 57.983 56.287 -0.250 0.000 0.929 300 K CB -0.748 31.507 32.500 -0.409 0.000 0.713 300 K HN 0.476 nan 8.250 nan 0.000 0.439 301 H N -0.983 117.981 119.070 -0.175 0.000 2.423 301 H HA -0.153 4.474 4.556 0.119 0.000 0.297 301 H C 2.071 177.302 175.328 -0.162 0.000 1.075 301 H CA 1.728 57.688 56.048 -0.146 0.000 1.342 301 H CB 0.147 29.853 29.762 -0.093 0.000 1.395 301 H HN 0.451 nan 8.280 nan 0.000 0.530 302 H N 0.344 119.270 119.070 -0.241 0.000 2.290 302 H HA -0.120 4.507 4.556 0.119 0.000 0.298 302 H C 2.551 177.661 175.328 -0.364 0.000 1.087 302 H CA 1.882 57.746 56.048 -0.306 0.000 1.291 302 H CB -0.125 29.478 29.762 -0.265 0.000 1.369 302 H HN 0.225 nan 8.280 nan 0.000 0.492 303 L N 0.256 121.330 121.223 -0.249 0.000 2.012 303 L HA -0.196 4.216 4.340 0.119 0.000 0.210 303 L C 2.507 179.178 176.870 -0.333 0.000 1.073 303 L CA 1.810 56.481 54.840 -0.281 0.000 0.748 303 L CB -0.454 41.393 42.059 -0.353 0.000 0.891 303 L HN 0.502 nan 8.230 nan 0.000 0.431 304 E N -0.195 119.788 120.200 -0.362 0.000 2.058 304 E HA -0.211 4.211 4.350 0.119 0.000 0.194 304 E C 2.152 178.434 176.600 -0.532 0.000 0.997 304 E CA 1.165 57.295 56.400 -0.449 0.000 0.801 304 E CB -0.388 29.134 29.700 -0.296 0.000 0.746 304 E HN 0.594 nan 8.360 nan 0.000 0.450 305 G N 1.120 109.598 108.800 -0.537 0.000 2.442 305 G HA2 -0.242 3.789 3.960 0.119 0.000 0.219 305 G HA3 -0.242 3.789 3.960 0.119 0.000 0.219 305 G C 1.544 176.137 174.900 -0.511 0.000 1.141 305 G CA 0.780 45.538 45.100 -0.571 0.000 0.763 305 G HN 0.345 nan 8.290 nan 0.000 0.554 306 A N -0.736 121.833 122.820 -0.418 0.000 2.238 306 A HA 0.309 4.700 4.320 0.119 0.000 0.208 306 A C 0.914 178.451 177.584 -0.079 0.000 1.177 306 A CA 0.761 52.656 52.037 -0.236 0.000 0.804 306 A CB -0.521 18.372 19.000 -0.179 0.000 0.823 306 A HN 0.606 nan 8.150 nan 0.000 0.482 307 H N -1.745 117.196 119.070 -0.214 0.000 2.839 307 H HA -0.175 4.452 4.556 0.119 0.000 0.298 307 H C 0.860 176.126 175.328 -0.104 0.000 1.224 307 H CA 1.117 57.060 56.048 -0.175 0.000 1.144 307 H CB -1.549 28.240 29.762 0.046 0.000 1.372 307 H HN 0.707 nan 8.280 nan 0.000 0.408 308 Q N -0.426 119.293 119.800 -0.135 0.000 2.189 308 Q HA 0.276 4.687 4.340 0.119 0.000 0.223 308 Q C -0.367 175.606 176.000 -0.045 0.000 0.828 308 Q CA -0.112 55.687 55.803 -0.007 0.000 0.967 308 Q CB 1.176 29.937 28.738 0.039 0.000 1.139 308 Q HN 0.249 nan 8.270 nan 0.000 0.497 309 L N 0.105 121.078 121.223 -0.417 0.000 2.408 309 L HA 0.560 4.972 4.340 0.119 0.000 0.268 309 L C -1.829 174.553 176.870 -0.813 0.000 0.986 309 L CA -0.540 54.099 54.840 -0.335 0.000 0.820 309 L CB 1.410 43.340 42.059 -0.215 0.000 1.303 309 L HN -0.101 nan 8.230 nan 0.000 0.411 310 F N 4.821 124.688 119.950 -0.138 0.000 2.653 310 F HA 0.591 5.189 4.527 0.118 0.000 0.327 310 F C -0.617 175.325 175.800 0.238 0.000 1.195 310 F CA -0.842 57.099 58.000 -0.098 0.000 0.993 310 F CB 2.077 40.741 39.000 -0.561 0.000 1.259 310 F HN 0.263 nan 8.300 nan 0.000 0.478 311 V N 3.011 123.210 119.914 0.474 0.000 2.531 311 V HA 0.764 4.956 4.120 0.119 0.000 0.301 311 V C -1.446 174.889 176.094 0.402 0.000 1.034 311 V CA -0.242 62.332 62.300 0.457 0.000 0.865 311 V CB 1.931 33.904 31.823 0.250 0.000 0.995 311 V HN 0.760 nan 8.190 nan 0.000 0.424 312 E N 4.234 124.610 120.200 0.294 0.000 2.460 312 E HA 0.570 4.991 4.350 0.119 0.000 0.249 312 E C -0.534 176.105 176.600 0.065 0.000 0.962 312 E CA -0.192 56.258 56.400 0.084 0.000 0.787 312 E CB 1.472 31.040 29.700 -0.221 0.000 1.341 312 E HN 0.983 nan 8.360 nan 0.000 0.407 313 T N 0.886 115.485 114.554 0.076 0.000 2.924 313 T HA 0.821 5.243 4.350 0.119 0.000 0.291 313 T C -0.519 174.203 174.700 0.037 0.000 1.045 313 T CA -0.645 61.423 62.100 -0.053 0.000 1.015 313 T CB 1.060 69.902 68.868 -0.042 0.000 1.103 313 T HN 0.375 nan 8.240 nan 0.000 0.496 314 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 314 Y HA 0.000 4.621 4.550 0.118 0.000 0.201 314 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 314 Y CB 0.000 38.427 38.460 -0.055 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758