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 3l39_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKFTPKEPKF FPLLKQLSDV LSASSVLLVE SMEHDLPTER ADYYKQIKDM DATA SEQUENCE EREGDRLTHL IFDELSTTFI TPFDREDIHD LASCMDDVID GINSSAKRIV DATA SEQUENCE IYNPRPISES GKELSRLIHE EAINIGKAMD ELETFRKNPK PLRDYCTQLH DATA SEQUENCE DIENQADDVY ELFITKLFEE EKDCIELIKI KEIMHELEKT TDAAEHVGKI DATA SEQUENCE LKNLIVKYS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.618 174.600 0.030 0.000 1.055 7 S CA 0.000 58.209 58.200 0.015 0.000 1.107 7 S CB 0.000 63.208 63.200 0.013 0.000 0.593 8 K N 1.085 121.506 120.400 0.034 0.000 2.409 8 K HA 0.870 5.212 4.320 0.038 0.000 0.252 8 K C -1.227 175.432 176.600 0.098 0.000 1.036 8 K CA -0.939 55.390 56.287 0.070 0.000 0.871 8 K CB 0.769 33.303 32.500 0.057 0.000 1.374 8 K HN 1.085 nan 8.250 nan 0.000 0.459 9 F N 2.552 122.500 119.950 -0.005 0.000 2.420 9 F HA 0.456 5.003 4.527 0.034 0.000 0.352 9 F C 0.600 176.397 175.800 -0.005 0.000 1.108 9 F CA -0.007 57.990 58.000 -0.004 0.000 1.162 9 F CB 1.230 40.228 39.000 -0.003 0.000 1.118 9 F HN 0.523 nan 8.300 nan 0.000 0.510 10 T N 5.286 119.464 114.554 -0.626 0.000 2.809 10 T HA 0.554 4.927 4.350 0.038 0.000 0.296 10 T C -2.607 171.670 174.700 -0.706 0.000 1.015 10 T CA -2.032 59.800 62.100 -0.446 0.000 0.954 10 T CB 0.870 69.585 68.868 -0.254 0.000 0.950 10 T HN 0.312 nan 8.240 nan 0.000 0.450 11 P HA 0.407 nan 4.420 nan 0.000 0.269 11 P C -0.160 177.046 177.300 -0.157 0.000 1.209 11 P CA -0.303 62.683 63.100 -0.190 0.000 0.776 11 P CB 0.205 31.953 31.700 0.079 0.000 0.876 12 K N 0.466 120.804 120.400 -0.104 0.000 2.234 12 K HA 0.564 4.907 4.320 0.038 0.000 0.282 12 K C 0.477 177.035 176.600 -0.070 0.000 1.039 12 K CA -0.322 55.914 56.287 -0.085 0.000 0.928 12 K CB -0.336 32.130 32.500 -0.058 0.000 1.039 12 K HN 0.636 nan 8.250 nan 0.000 0.470 13 E N 3.806 123.950 120.200 -0.093 0.000 2.282 13 E HA 0.345 4.718 4.350 0.038 0.000 0.247 13 E C -2.311 174.179 176.600 -0.183 0.000 1.113 13 E CA -1.735 54.600 56.400 -0.109 0.000 1.095 13 E CB -0.139 29.510 29.700 -0.084 0.000 1.328 13 E HN 0.610 nan 8.360 nan 0.000 0.463 14 P HA 0.309 nan 4.420 nan 0.000 0.287 14 P C -0.706 176.246 177.300 -0.580 0.000 1.307 14 P CA -0.315 62.472 63.100 -0.521 0.000 0.777 14 P CB 0.882 32.148 31.700 -0.722 0.000 0.883 15 K N 3.224 123.357 120.400 -0.445 0.000 2.265 15 K HA 0.205 4.547 4.320 0.038 0.000 0.242 15 K C 0.459 176.885 176.600 -0.290 0.000 1.137 15 K CA -0.313 55.801 56.287 -0.288 0.000 1.082 15 K CB -0.242 32.172 32.500 -0.144 0.000 1.731 15 K HN 0.250 nan 8.250 nan 0.000 0.392 16 F N 0.321 120.165 119.950 -0.177 0.000 2.126 16 F HA -0.204 4.349 4.527 0.043 0.000 0.299 16 F C 1.579 177.401 175.800 0.038 0.000 1.096 16 F CA 1.264 59.178 58.000 -0.144 0.000 1.255 16 F CB -0.317 38.511 39.000 -0.287 0.000 0.997 16 F HN 0.361 nan 8.300 nan 0.000 0.479 17 F N -0.234 119.795 119.950 0.132 0.000 2.113 17 F HA -0.043 4.507 4.527 0.039 0.000 0.297 17 F C -0.148 175.685 175.800 0.054 0.000 1.103 17 F CA 0.368 58.425 58.000 0.096 0.000 1.248 17 F CB -2.805 36.254 39.000 0.098 0.000 0.999 17 F HN -0.038 nan 8.300 nan 0.000 0.475 18 P HA -0.134 nan 4.420 nan 0.000 0.217 18 P C 2.132 179.474 177.300 0.071 0.000 1.150 18 P CA 1.396 64.556 63.100 0.100 0.000 0.832 18 P CB -0.058 31.668 31.700 0.042 0.000 0.787 19 L N -1.671 119.589 121.223 0.061 0.000 2.056 19 L HA -0.153 4.210 4.340 0.038 0.000 0.207 19 L C 2.412 179.321 176.870 0.064 0.000 1.078 19 L CA 1.261 56.124 54.840 0.039 0.000 0.749 19 L CB -0.925 41.145 42.059 0.018 0.000 0.901 19 L HN -0.032 nan 8.230 nan 0.000 0.433 20 L N -0.218 121.080 121.223 0.125 0.000 2.083 20 L HA -0.214 4.148 4.340 0.038 0.000 0.209 20 L C 2.660 179.570 176.870 0.066 0.000 1.083 20 L CA 0.990 55.897 54.840 0.112 0.000 0.752 20 L CB -0.374 41.797 42.059 0.187 0.000 0.899 20 L HN 0.179 nan 8.230 nan 0.000 0.433 21 K N 0.304 120.748 120.400 0.072 0.000 2.057 21 K HA -0.172 4.171 4.320 0.038 0.000 0.206 21 K C 2.087 178.697 176.600 0.017 0.000 1.050 21 K CA 1.489 57.797 56.287 0.034 0.000 0.935 21 K CB -0.102 32.422 32.500 0.040 0.000 0.715 21 K HN 0.281 nan 8.250 nan 0.000 0.439 22 Q N -0.248 119.564 119.800 0.020 0.000 2.084 22 Q HA -0.136 4.227 4.340 0.038 0.000 0.202 22 Q C 1.950 177.950 176.000 -0.001 0.000 0.978 22 Q CA 1.359 57.165 55.803 0.006 0.000 0.844 22 Q CB -0.247 28.492 28.738 0.002 0.000 0.898 22 Q HN 0.216 nan 8.270 nan 0.000 0.426 23 L N 0.512 121.733 121.223 -0.002 0.000 2.012 23 L HA -0.193 4.169 4.340 0.038 0.000 0.210 23 L C 2.366 179.230 176.870 -0.010 0.000 1.073 23 L CA 2.085 56.917 54.840 -0.013 0.000 0.748 23 L CB -0.971 41.075 42.059 -0.021 0.000 0.891 23 L HN 0.107 nan 8.230 nan 0.000 0.431 24 S N -0.915 114.780 115.700 -0.008 0.000 2.370 24 S HA -0.210 4.283 4.470 0.038 0.000 0.226 24 S C 1.718 176.309 174.600 -0.016 0.000 1.033 24 S CA 1.570 59.758 58.200 -0.019 0.000 1.011 24 S CB -0.470 62.712 63.200 -0.030 0.000 0.852 24 S HN 0.601 nan 8.310 nan 0.000 0.457 25 D N 0.701 121.096 120.400 -0.009 0.000 2.117 25 D HA -0.061 4.601 4.640 0.038 0.000 0.197 25 D C 2.087 178.391 176.300 0.006 0.000 0.987 25 D CA 1.098 55.097 54.000 -0.002 0.000 0.829 25 D CB -0.614 40.186 40.800 0.001 0.000 0.961 25 D HN 0.322 nan 8.370 nan 0.000 0.460 26 V N 1.201 121.116 119.914 0.003 0.000 2.295 26 V HA -0.196 3.947 4.120 0.038 0.000 0.246 26 V C 2.588 178.691 176.094 0.015 0.000 1.049 26 V CA 1.072 63.376 62.300 0.007 0.000 1.024 26 V CB -0.480 31.342 31.823 -0.001 0.000 0.648 26 V HN 0.197 nan 8.190 nan 0.000 0.447 27 L N -0.314 120.914 121.223 0.008 0.000 2.012 27 L HA -0.218 4.145 4.340 0.038 0.000 0.210 27 L C 2.586 179.473 176.870 0.029 0.000 1.073 27 L CA 2.128 56.976 54.840 0.012 0.000 0.748 27 L CB -0.271 41.786 42.059 -0.003 0.000 0.891 27 L HN 0.347 nan 8.230 nan 0.000 0.431 28 S N -0.230 115.484 115.700 0.023 0.000 2.368 28 S HA -0.159 4.334 4.470 0.038 0.000 0.225 28 S C 2.056 176.717 174.600 0.102 0.000 1.030 28 S CA 1.135 59.368 58.200 0.055 0.000 0.999 28 S CB -0.390 62.823 63.200 0.021 0.000 0.844 28 S HN 0.661 nan 8.310 nan 0.000 0.459 29 A N 1.800 124.659 122.820 0.065 0.000 1.908 29 A HA -0.137 4.206 4.320 0.038 0.000 0.218 29 A C 2.381 180.005 177.584 0.067 0.000 1.181 29 A CA 2.158 54.233 52.037 0.062 0.000 0.627 29 A CB -1.057 17.967 19.000 0.039 0.000 0.818 29 A HN 0.639 nan 8.150 nan 0.000 0.445 30 S N 0.494 116.231 115.700 0.062 0.000 2.383 30 S HA -0.185 4.308 4.470 0.038 0.000 0.227 30 S C 2.151 176.795 174.600 0.074 0.000 1.026 30 S CA 1.819 60.059 58.200 0.066 0.000 0.981 30 S CB -0.965 62.268 63.200 0.055 0.000 0.818 30 S HN 0.976 nan 8.310 nan 0.000 0.472 31 S N 1.603 117.359 115.700 0.092 0.000 2.382 31 S HA -0.042 4.451 4.470 0.038 0.000 0.228 31 S C 1.847 176.490 174.600 0.071 0.000 1.027 31 S CA 1.033 59.301 58.200 0.113 0.000 0.991 31 S CB -1.080 62.233 63.200 0.189 0.000 0.823 31 S HN 0.381 nan 8.310 nan 0.000 0.469 32 V N 2.242 122.190 119.914 0.055 0.000 2.295 32 V HA -0.117 4.026 4.120 0.038 0.000 0.246 32 V C 2.597 178.677 176.094 -0.023 0.000 1.049 32 V CA 1.843 64.097 62.300 -0.078 0.000 1.024 32 V CB -0.872 30.924 31.823 -0.045 0.000 0.648 32 V HN 0.466 nan 8.190 nan 0.000 0.447 33 L N -0.906 120.349 121.223 0.054 0.000 2.083 33 L HA -0.196 4.167 4.340 0.038 0.000 0.209 33 L C 2.428 179.318 176.870 0.034 0.000 1.083 33 L CA 1.260 56.176 54.840 0.127 0.000 0.752 33 L CB -0.538 41.634 42.059 0.189 0.000 0.899 33 L HN 0.337 nan 8.230 nan 0.000 0.433 34 L N -0.682 120.551 121.223 0.016 0.000 2.027 34 L HA -0.152 4.211 4.340 0.038 0.000 0.206 34 L C 2.399 179.216 176.870 -0.089 0.000 1.074 34 L CA 1.527 56.353 54.840 -0.023 0.000 0.745 34 L CB -0.312 41.751 42.059 0.006 0.000 0.898 34 L HN -0.095 nan 8.230 nan 0.000 0.433 35 V N -0.065 119.798 119.914 -0.086 0.000 2.287 35 V HA -0.336 3.807 4.120 0.038 0.000 0.248 35 V C 2.504 178.506 176.094 -0.153 0.000 1.053 35 V CA 2.254 64.487 62.300 -0.112 0.000 1.027 35 V CB -0.712 31.030 31.823 -0.135 0.000 0.646 35 V HN 0.523 nan 8.190 nan 0.000 0.447 36 E N 0.600 120.695 120.200 -0.175 0.000 2.077 36 E HA -0.202 4.171 4.350 0.038 0.000 0.193 36 E C 2.375 178.706 176.600 -0.449 0.000 0.989 36 E CA 1.614 57.885 56.400 -0.215 0.000 0.800 36 E CB -0.304 29.339 29.700 -0.094 0.000 0.746 36 E HN 0.756 nan 8.360 nan 0.000 0.452 37 S N 0.972 116.238 115.700 -0.723 0.000 2.383 37 S HA -0.187 4.306 4.470 0.038 0.000 0.229 37 S C 2.001 176.436 174.600 -0.275 0.000 1.030 37 S CA 1.101 58.805 58.200 -0.826 0.000 1.002 37 S CB -0.291 62.646 63.200 -0.438 0.000 0.829 37 S HN 0.178 nan 8.310 nan 0.000 0.467 38 M N 0.967 120.450 119.600 -0.196 0.000 2.557 38 M HA 0.070 4.573 4.480 0.038 0.000 0.259 38 M C 1.598 177.816 176.300 -0.136 0.000 1.086 38 M CA 0.913 56.141 55.300 -0.120 0.000 1.096 38 M CB -0.367 32.174 32.600 -0.099 0.000 1.424 38 M HN 0.453 nan 8.290 nan 0.000 0.488 39 E N -0.619 119.455 120.200 -0.209 0.000 2.502 39 E HA 0.004 4.377 4.350 0.038 0.000 0.194 39 E C -0.042 176.243 176.600 -0.525 0.000 1.062 39 E CA 0.352 56.554 56.400 -0.329 0.000 0.867 39 E CB 0.229 29.712 29.700 -0.362 0.000 0.888 39 E HN 0.493 nan 8.360 nan 0.000 0.510 40 H N 0.002 119.026 119.070 -0.076 0.000 2.489 40 H HA 0.160 4.739 4.556 0.038 0.000 0.343 40 H C -0.204 175.124 175.328 0.000 0.000 1.086 40 H CA -0.466 55.576 56.048 -0.010 0.000 1.198 40 H CB 1.679 31.469 29.762 0.047 0.000 1.490 40 H HN 0.023 nan 8.280 nan 0.000 0.504 41 D N 2.142 122.605 120.400 0.104 0.000 2.417 41 D HA 0.106 4.769 4.640 0.038 0.000 0.207 41 D C 0.703 177.048 176.300 0.076 0.000 1.075 41 D CA 0.235 54.275 54.000 0.066 0.000 0.851 41 D CB 1.441 42.262 40.800 0.034 0.000 0.976 41 D HN 0.338 nan 8.370 nan 0.000 0.505 42 L N 1.221 122.503 121.223 0.099 0.000 2.357 42 L HA 0.240 4.603 4.340 0.038 0.000 0.273 42 L C -1.360 175.559 176.870 0.081 0.000 1.080 42 L CA -1.893 52.994 54.840 0.078 0.000 0.803 42 L CB 1.339 43.441 42.059 0.071 0.000 1.174 42 L HN -0.329 nan 8.230 nan 0.000 0.443 43 P HA -0.150 nan 4.420 nan 0.000 0.216 43 P C 1.390 178.728 177.300 0.063 0.000 1.153 43 P CA 1.347 64.482 63.100 0.059 0.000 0.858 43 P CB 0.168 31.895 31.700 0.044 0.000 0.789 44 T N -0.565 114.019 114.554 0.051 0.000 2.746 44 T HA -0.150 4.223 4.350 0.038 0.000 0.267 44 T C 1.627 176.350 174.700 0.039 0.000 1.039 44 T CA 1.391 63.513 62.100 0.036 0.000 1.142 44 T CB -0.661 68.219 68.868 0.021 0.000 0.866 44 T HN 0.331 nan 8.240 nan 0.000 0.444 45 E N 0.792 121.028 120.200 0.060 0.000 2.047 45 E HA -0.077 4.296 4.350 0.038 0.000 0.191 45 E C 2.571 179.288 176.600 0.195 0.000 0.987 45 E CA 0.816 57.263 56.400 0.079 0.000 0.799 45 E CB -0.099 29.665 29.700 0.106 0.000 0.752 45 E HN 0.360 nan 8.360 nan 0.000 0.449 46 R N 0.460 121.070 120.500 0.184 0.000 2.096 46 R HA -0.100 4.263 4.340 0.038 0.000 0.235 46 R C 2.345 178.767 176.300 0.204 0.000 1.127 46 R CA 1.135 57.355 56.100 0.199 0.000 0.968 46 R CB -0.272 30.102 30.300 0.122 0.000 0.861 46 R HN 0.116 nan 8.270 nan 0.000 0.440 47 A N 1.088 123.997 122.820 0.148 0.000 1.898 47 A HA -0.219 4.124 4.320 0.038 0.000 0.216 47 A C 1.782 179.427 177.584 0.102 0.000 1.181 47 A CA 1.792 53.922 52.037 0.156 0.000 0.620 47 A CB -0.467 18.590 19.000 0.094 0.000 0.819 47 A HN 0.263 nan 8.150 nan 0.000 0.442 48 D N -1.460 118.955 120.400 0.024 0.000 2.097 48 D HA -0.186 4.477 4.640 0.038 0.000 0.195 48 D C 1.642 177.867 176.300 -0.125 0.000 0.989 48 D CA 1.535 55.474 54.000 -0.102 0.000 0.827 48 D CB -0.322 40.349 40.800 -0.216 0.000 0.966 48 D HN 0.515 nan 8.370 nan 0.000 0.456 49 Y N -0.815 119.498 120.300 0.021 0.000 2.181 49 Y HA -0.176 4.397 4.550 0.038 0.000 0.288 49 Y C 2.198 178.160 175.900 0.104 0.000 1.146 49 Y CA 1.457 59.582 58.100 0.042 0.000 1.164 49 Y CB -0.765 37.722 38.460 0.045 0.000 0.982 49 Y HN 0.119 nan 8.280 nan 0.000 0.515 50 Y N 1.101 121.476 120.300 0.124 0.000 2.181 50 Y HA -0.257 4.315 4.550 0.038 0.000 0.288 50 Y C 2.590 178.507 175.900 0.028 0.000 1.146 50 Y CA 1.896 60.035 58.100 0.066 0.000 1.164 50 Y CB -0.893 37.594 38.460 0.044 0.000 0.982 50 Y HN -0.077 nan 8.280 nan 0.000 0.515 51 K N 0.434 120.746 120.400 -0.147 0.000 2.057 51 K HA -0.202 4.140 4.320 0.038 0.000 0.207 51 K C 2.109 178.622 176.600 -0.145 0.000 1.049 51 K CA 2.048 58.184 56.287 -0.251 0.000 0.931 51 K CB -0.484 31.910 32.500 -0.177 0.000 0.714 51 K HN 0.763 nan 8.250 nan 0.000 0.440 52 Q N -0.550 119.202 119.800 -0.080 0.000 2.084 52 Q HA -0.008 4.355 4.340 0.038 0.000 0.202 52 Q C 2.294 178.292 176.000 -0.002 0.000 0.978 52 Q CA 2.065 57.837 55.803 -0.051 0.000 0.844 52 Q CB -0.274 28.428 28.738 -0.060 0.000 0.898 52 Q HN 0.477 nan 8.270 nan 0.000 0.426 53 I N 0.654 121.257 120.570 0.055 0.000 2.286 53 I HA -0.258 3.935 4.170 0.038 0.000 0.248 53 I C 2.349 178.491 176.117 0.042 0.000 1.115 53 I CA 0.905 62.255 61.300 0.084 0.000 1.392 53 I CB -0.128 37.970 38.000 0.163 0.000 1.065 53 I HN 0.074 nan 8.210 nan 0.000 0.418 54 K N 1.256 121.640 120.400 -0.026 0.000 2.097 54 K HA -0.198 4.145 4.320 0.038 0.000 0.206 54 K C 1.559 178.124 176.600 -0.059 0.000 1.049 54 K CA 1.646 57.887 56.287 -0.077 0.000 0.933 54 K CB -0.267 32.071 32.500 -0.271 0.000 0.717 54 K HN 0.218 nan 8.250 nan 0.000 0.442 55 D N -0.216 120.146 120.400 -0.064 0.000 2.144 55 D HA -0.149 4.514 4.640 0.038 0.000 0.199 55 D C 1.767 178.053 176.300 -0.023 0.000 0.984 55 D CA 1.047 55.019 54.000 -0.047 0.000 0.834 55 D CB -0.023 40.747 40.800 -0.049 0.000 0.955 55 D HN 0.225 nan 8.370 nan 0.000 0.465 56 M N 0.541 120.136 119.600 -0.007 0.000 2.132 56 M HA -0.089 4.414 4.480 0.038 0.000 0.263 56 M C 2.044 178.348 176.300 0.006 0.000 1.065 56 M CA 0.909 56.212 55.300 0.005 0.000 1.122 56 M CB -0.859 31.754 32.600 0.021 0.000 1.365 56 M HN 0.028 nan 8.290 nan 0.000 0.411 57 E N 1.145 121.353 120.200 0.014 0.000 2.085 57 E HA -0.219 4.154 4.350 0.038 0.000 0.194 57 E C 2.223 178.828 176.600 0.008 0.000 0.994 57 E CA 2.216 58.627 56.400 0.019 0.000 0.801 57 E CB 0.031 29.753 29.700 0.037 0.000 0.743 57 E HN 0.498 nan 8.360 nan 0.000 0.453 58 R N 1.127 121.625 120.500 -0.004 0.000 2.081 58 R HA -0.140 4.223 4.340 0.038 0.000 0.235 58 R C 2.098 178.393 176.300 -0.009 0.000 1.131 58 R CA 1.983 58.077 56.100 -0.009 0.000 0.960 58 R CB -1.253 29.033 30.300 -0.023 0.000 0.856 58 R HN 0.273 nan 8.270 nan 0.000 0.436 59 E N 0.162 120.354 120.200 -0.012 0.000 2.072 59 E HA -0.007 4.366 4.350 0.038 0.000 0.191 59 E C 2.291 178.881 176.600 -0.017 0.000 0.985 59 E CA 1.535 57.926 56.400 -0.015 0.000 0.801 59 E CB -0.739 28.953 29.700 -0.014 0.000 0.750 59 E HN 0.485 nan 8.360 nan 0.000 0.452 60 G N 0.169 108.961 108.800 -0.014 0.000 2.418 60 G HA2 -0.336 3.646 3.960 0.038 0.000 0.217 60 G HA3 -0.336 3.646 3.960 0.038 0.000 0.217 60 G C 1.516 176.392 174.900 -0.040 0.000 1.158 60 G CA 1.005 46.090 45.100 -0.026 0.000 0.771 60 G HN 0.441 nan 8.290 nan 0.000 0.545 61 D N -0.210 120.186 120.400 -0.007 0.000 2.117 61 D HA -0.095 4.568 4.640 0.038 0.000 0.197 61 D C 2.403 178.744 176.300 0.067 0.000 0.987 61 D CA 0.959 54.982 54.000 0.038 0.000 0.829 61 D CB -0.129 40.713 40.800 0.069 0.000 0.961 61 D HN 0.273 nan 8.370 nan 0.000 0.460 62 R N -0.206 120.307 120.500 0.021 0.000 2.080 62 R HA -0.117 4.246 4.340 0.038 0.000 0.236 62 R C 2.433 178.722 176.300 -0.019 0.000 1.137 62 R CA 1.251 57.357 56.100 0.011 0.000 0.943 62 R CB -0.389 29.905 30.300 -0.010 0.000 0.846 62 R HN 0.268 nan 8.270 nan 0.000 0.431 63 L N -0.192 121.000 121.223 -0.051 0.000 2.083 63 L HA -0.174 4.189 4.340 0.038 0.000 0.209 63 L C 2.459 179.230 176.870 -0.165 0.000 1.083 63 L CA 1.685 56.478 54.840 -0.079 0.000 0.752 63 L CB -0.520 41.502 42.059 -0.062 0.000 0.899 63 L HN 0.322 nan 8.230 nan 0.000 0.433 64 T N -2.120 112.278 114.554 -0.260 0.000 2.746 64 T HA -0.183 4.190 4.350 0.038 0.000 0.267 64 T C 1.820 175.968 174.700 -0.921 0.000 1.039 64 T CA 1.109 62.857 62.100 -0.587 0.000 1.142 64 T CB -0.295 68.204 68.868 -0.615 0.000 0.866 64 T HN 0.370 nan 8.240 nan 0.000 0.444 65 H N 0.218 118.995 119.070 -0.489 0.000 2.423 65 H HA 0.062 4.641 4.556 0.038 0.000 0.297 65 H C 2.260 177.505 175.328 -0.137 0.000 1.075 65 H CA 0.886 56.741 56.048 -0.322 0.000 1.342 65 H CB -0.301 29.386 29.762 -0.126 0.000 1.395 65 H HN 0.171 nan 8.280 nan 0.000 0.530 66 L N 1.106 122.309 121.223 -0.034 0.000 2.046 66 L HA -0.115 4.248 4.340 0.038 0.000 0.208 66 L C 2.246 179.128 176.870 0.020 0.000 1.077 66 L CA 1.260 56.099 54.840 -0.001 0.000 0.747 66 L CB -0.762 41.283 42.059 -0.023 0.000 0.896 66 L HN 0.095 nan 8.230 nan 0.000 0.432 67 I N -1.304 119.246 120.570 -0.034 0.000 2.163 67 I HA -0.319 3.874 4.170 0.038 0.000 0.243 67 I C 2.218 178.492 176.117 0.262 0.000 1.085 67 I CA 1.164 62.528 61.300 0.108 0.000 1.347 67 I CB -0.450 37.579 38.000 0.048 0.000 1.044 67 I HN 0.168 nan 8.210 nan 0.000 0.408 68 F N 1.085 121.038 119.950 0.006 0.000 2.161 68 F HA -0.224 4.330 4.527 0.045 0.000 0.300 68 F C 2.333 178.198 175.800 0.108 0.000 1.089 68 F CA 1.109 59.124 58.000 0.026 0.000 1.282 68 F CB -1.269 37.709 39.000 -0.037 0.000 1.010 68 F HN 0.158 nan 8.300 nan 0.000 0.485 69 D N -0.100 120.478 120.400 0.296 0.000 2.149 69 D HA -0.116 4.547 4.640 0.038 0.000 0.201 69 D C 2.141 178.546 176.300 0.176 0.000 0.972 69 D CA 0.976 55.098 54.000 0.204 0.000 0.835 69 D CB -0.338 40.549 40.800 0.146 0.000 0.966 69 D HN 0.381 nan 8.370 nan 0.000 0.476 70 E N 0.145 120.458 120.200 0.189 0.000 2.107 70 E HA -0.043 4.330 4.350 0.038 0.000 0.191 70 E C 2.311 179.121 176.600 0.351 0.000 0.982 70 E CA 0.205 56.717 56.400 0.187 0.000 0.809 70 E CB 0.030 29.756 29.700 0.043 0.000 0.756 70 E HN 0.250 nan 8.360 nan 0.000 0.459 71 L N 0.734 122.197 121.223 0.400 0.000 2.017 71 L HA -0.182 4.181 4.340 0.038 0.000 0.208 71 L C 2.433 179.406 176.870 0.171 0.000 1.073 71 L CA 0.983 55.972 54.840 0.248 0.000 0.745 71 L CB -0.248 41.903 42.059 0.153 0.000 0.894 71 L HN 0.043 nan 8.230 nan 0.000 0.432 72 S N -1.173 114.629 115.700 0.170 0.000 2.474 72 S HA -0.116 4.377 4.470 0.038 0.000 0.235 72 S C 1.703 176.379 174.600 0.127 0.000 0.997 72 S CA 1.572 59.848 58.200 0.127 0.000 0.949 72 S CB -0.252 63.022 63.200 0.124 0.000 0.766 72 S HN 0.649 nan 8.310 nan 0.000 0.517 73 T N -1.812 112.826 114.554 0.141 0.000 3.044 73 T HA 0.196 4.569 4.350 0.038 0.000 0.260 73 T C 0.357 175.145 174.700 0.146 0.000 1.019 73 T CA -0.222 61.952 62.100 0.123 0.000 0.921 73 T CB 0.311 69.234 68.868 0.092 0.000 1.053 73 T HN 0.064 nan 8.240 nan 0.000 0.533 74 T N 1.756 116.423 114.554 0.188 0.000 2.792 74 T HA 0.513 4.886 4.350 0.038 0.000 0.280 74 T C -0.331 174.510 174.700 0.235 0.000 0.990 74 T CA -0.641 61.588 62.100 0.215 0.000 0.960 74 T CB 1.566 70.600 68.868 0.277 0.000 0.939 74 T HN 0.066 nan 8.240 nan 0.000 0.439 75 F N 2.526 122.525 119.950 0.082 0.000 2.335 75 F HA 0.417 4.943 4.527 -0.001 0.000 0.296 75 F C 0.617 176.449 175.800 0.054 0.000 1.091 75 F CA 0.240 58.275 58.000 0.059 0.000 1.399 75 F CB 0.218 39.250 39.000 0.055 0.000 1.067 75 F HN 0.448 nan 8.300 nan 0.000 0.520 76 I N 1.192 121.865 120.570 0.172 0.000 2.331 76 I HA 0.250 4.443 4.170 0.038 0.000 0.292 76 I C -0.169 175.982 176.117 0.057 0.000 0.998 76 I CA -0.388 60.961 61.300 0.083 0.000 1.267 76 I CB 1.231 39.308 38.000 0.128 0.000 1.386 76 I HN -0.010 nan 8.210 nan 0.000 0.476 77 T N 2.706 117.232 114.554 -0.048 0.000 2.906 77 T HA 0.451 4.824 4.350 0.038 0.000 0.295 77 T C -1.844 172.760 174.700 -0.160 0.000 1.061 77 T CA -1.605 60.393 62.100 -0.169 0.000 1.000 77 T CB 1.995 70.633 68.868 -0.384 0.000 1.103 77 T HN 0.335 nan 8.240 nan 0.000 0.486 78 P HA 0.115 nan 4.420 nan 0.000 0.219 78 P C 0.085 177.395 177.300 0.016 0.000 1.150 78 P CA 0.839 63.842 63.100 -0.161 0.000 0.814 78 P CB -0.173 31.300 31.700 -0.378 0.000 0.787 79 F N -1.141 118.826 119.950 0.028 0.000 2.754 79 F HA 0.430 4.978 4.527 0.034 0.000 0.320 79 F C -0.694 175.162 175.800 0.092 0.000 1.156 79 F CA -2.267 55.768 58.000 0.058 0.000 0.950 79 F CB -0.156 38.822 39.000 -0.038 0.000 1.388 79 F HN -0.301 nan 8.300 nan 0.000 0.485 80 D N 1.203 121.935 120.400 0.554 0.000 2.525 80 D HA -0.034 4.629 4.640 0.038 0.000 0.235 80 D C 1.028 177.413 176.300 0.141 0.000 1.137 80 D CA -0.013 54.152 54.000 0.276 0.000 0.868 80 D CB 1.145 42.104 40.800 0.264 0.000 1.180 80 D HN 0.916 nan 8.370 nan 0.000 0.465 81 R N 1.391 121.879 120.500 -0.020 0.000 2.127 81 R HA -0.197 4.166 4.340 0.038 0.000 0.238 81 R C 2.085 178.386 176.300 0.001 0.000 1.134 81 R CA 1.700 57.745 56.100 -0.092 0.000 0.975 81 R CB -1.090 29.132 30.300 -0.130 0.000 0.865 81 R HN 0.570 nan 8.270 nan 0.000 0.447 82 E N 2.261 122.476 120.200 0.025 0.000 2.077 82 E HA -0.192 4.181 4.350 0.038 0.000 0.193 82 E C 1.669 178.338 176.600 0.115 0.000 0.989 82 E CA 1.614 58.029 56.400 0.025 0.000 0.800 82 E CB -0.643 29.053 29.700 -0.008 0.000 0.746 82 E HN 0.508 nan 8.360 nan 0.000 0.452 83 D N 0.033 120.542 120.400 0.182 0.000 2.144 83 D HA -0.040 4.623 4.640 0.038 0.000 0.200 83 D C 2.089 178.582 176.300 0.323 0.000 0.978 83 D CA 1.005 55.155 54.000 0.249 0.000 0.833 83 D CB -0.156 40.814 40.800 0.284 0.000 0.961 83 D HN 0.529 nan 8.370 nan 0.000 0.470 84 I N 0.602 121.349 120.570 0.295 0.000 2.179 84 I HA -0.270 3.923 4.170 0.038 0.000 0.242 84 I C 2.550 178.773 176.117 0.177 0.000 1.088 84 I CA 1.012 62.402 61.300 0.150 0.000 1.357 84 I CB -0.410 37.455 38.000 -0.224 0.000 1.051 84 I HN 0.141 nan 8.210 nan 0.000 0.409 85 H N 1.492 120.606 119.070 0.074 0.000 2.319 85 H HA -0.207 4.375 4.556 0.043 0.000 0.299 85 H C 1.671 177.093 175.328 0.157 0.000 1.092 85 H CA 2.194 58.308 56.048 0.109 0.000 1.302 85 H CB -0.074 29.631 29.762 -0.096 0.000 1.373 85 H HN 0.294 nan 8.280 nan 0.000 0.497 86 D N 0.473 121.044 120.400 0.285 0.000 2.144 86 D HA -0.100 4.563 4.640 0.038 0.000 0.200 86 D C 2.692 179.081 176.300 0.149 0.000 0.978 86 D CA 0.451 54.574 54.000 0.204 0.000 0.833 86 D CB -0.319 40.563 40.800 0.138 0.000 0.961 86 D HN 0.350 nan 8.370 nan 0.000 0.470 87 L N 0.570 121.883 121.223 0.149 0.000 2.017 87 L HA -0.176 4.187 4.340 0.038 0.000 0.208 87 L C 2.484 179.408 176.870 0.089 0.000 1.073 87 L CA 1.258 56.167 54.840 0.114 0.000 0.745 87 L CB -0.366 41.778 42.059 0.142 0.000 0.894 87 L HN -0.008 nan 8.230 nan 0.000 0.432 88 A N -0.045 122.833 122.820 0.098 0.000 1.877 88 A HA -0.238 4.105 4.320 0.038 0.000 0.216 88 A C 2.529 180.111 177.584 -0.003 0.000 1.186 88 A CA 2.141 54.189 52.037 0.018 0.000 0.620 88 A CB -0.837 18.150 19.000 -0.020 0.000 0.822 88 A HN 0.528 nan 8.150 nan 0.000 0.443 89 S N -1.162 114.602 115.700 0.107 0.000 2.368 89 S HA -0.217 4.276 4.470 0.038 0.000 0.225 89 S C 2.071 176.715 174.600 0.072 0.000 1.030 89 S CA 1.394 59.673 58.200 0.132 0.000 0.999 89 S CB -1.388 61.953 63.200 0.235 0.000 0.844 89 S HN 0.661 nan 8.310 nan 0.000 0.459 90 C N 1.312 120.656 119.300 0.073 0.000 2.446 90 C HA 0.189 4.672 4.460 0.038 0.000 0.277 90 C C 2.797 177.810 174.990 0.039 0.000 1.275 90 C CA 0.961 60.014 59.018 0.058 0.000 1.727 90 C CB -1.444 26.338 27.740 0.071 0.000 2.010 90 C HN 0.670 nan 8.230 nan 0.000 0.486 91 M N 0.121 119.737 119.600 0.026 0.000 2.159 91 M HA -0.129 4.373 4.480 0.038 0.000 0.263 91 M C 1.775 178.073 176.300 -0.002 0.000 1.063 91 M CA 2.105 57.410 55.300 0.008 0.000 1.110 91 M CB -0.619 31.981 32.600 -0.001 0.000 1.374 91 M HN 0.404 nan 8.290 nan 0.000 0.411 92 D N 0.499 120.890 120.400 -0.016 0.000 2.178 92 D HA -0.167 4.496 4.640 0.038 0.000 0.202 92 D C 1.418 177.722 176.300 0.006 0.000 0.974 92 D CA 1.174 55.160 54.000 -0.023 0.000 0.841 92 D CB -0.019 40.742 40.800 -0.064 0.000 0.953 92 D HN 0.213 nan 8.370 nan 0.000 0.478 93 D N -0.562 119.849 120.400 0.019 0.000 2.144 93 D HA -0.111 4.552 4.640 0.038 0.000 0.199 93 D C 2.241 178.552 176.300 0.019 0.000 0.984 93 D CA 0.547 54.562 54.000 0.025 0.000 0.834 93 D CB -0.153 40.665 40.800 0.030 0.000 0.955 93 D HN 0.160 nan 8.370 nan 0.000 0.465 94 V N 1.249 121.173 119.914 0.017 0.000 2.295 94 V HA -0.211 3.932 4.120 0.038 0.000 0.246 94 V C 2.557 178.659 176.094 0.013 0.000 1.049 94 V CA 1.084 63.390 62.300 0.011 0.000 1.024 94 V CB -0.378 31.449 31.823 0.007 0.000 0.648 94 V HN 0.176 nan 8.190 nan 0.000 0.447 95 I N 0.363 120.942 120.570 0.015 0.000 2.208 95 I HA -0.254 3.938 4.170 0.038 0.000 0.245 95 I C 2.241 178.377 176.117 0.031 0.000 1.097 95 I CA 1.666 62.979 61.300 0.022 0.000 1.363 95 I CB -0.522 37.487 38.000 0.015 0.000 1.051 95 I HN 0.322 nan 8.210 nan 0.000 0.413 96 D N 0.832 121.250 120.400 0.029 0.000 2.178 96 D HA -0.113 4.550 4.640 0.038 0.000 0.202 96 D C 2.198 178.519 176.300 0.035 0.000 0.974 96 D CA 1.425 55.448 54.000 0.039 0.000 0.841 96 D CB -0.476 40.347 40.800 0.039 0.000 0.953 96 D HN 0.402 nan 8.370 nan 0.000 0.478 97 G N 0.607 109.419 108.800 0.020 0.000 2.408 97 G HA2 -0.164 3.819 3.960 0.038 0.000 0.217 97 G HA3 -0.164 3.819 3.960 0.038 0.000 0.217 97 G C 1.774 176.679 174.900 0.009 0.000 1.150 97 G CA 0.132 45.235 45.100 0.004 0.000 0.776 97 G HN 0.255 nan 8.290 nan 0.000 0.542 98 I N 0.805 121.388 120.570 0.021 0.000 2.226 98 I HA -0.180 4.012 4.170 0.038 0.000 0.245 98 I C 2.597 178.746 176.117 0.053 0.000 1.100 98 I CA 1.349 62.667 61.300 0.031 0.000 1.374 98 I CB -0.229 37.795 38.000 0.040 0.000 1.057 98 I HN 0.182 nan 8.210 nan 0.000 0.413 99 N N 0.562 119.306 118.700 0.074 0.000 2.120 99 N HA -0.171 4.592 4.740 0.038 0.000 0.188 99 N C 1.862 177.425 175.510 0.089 0.000 1.024 99 N CA 1.810 54.937 53.050 0.130 0.000 0.852 99 N CB 0.027 38.598 38.487 0.139 0.000 1.003 99 N HN 0.124 nan 8.380 nan 0.000 0.424 100 S N -0.762 114.964 115.700 0.043 0.000 2.382 100 S HA -0.073 4.420 4.470 0.038 0.000 0.228 100 S C 2.017 176.596 174.600 -0.036 0.000 1.027 100 S CA 1.134 59.334 58.200 0.002 0.000 0.991 100 S CB -0.355 62.855 63.200 0.017 0.000 0.823 100 S HN 0.361 nan 8.310 nan 0.000 0.469 101 S N 1.851 117.542 115.700 -0.015 0.000 2.356 101 S HA -0.060 4.433 4.470 0.038 0.000 0.223 101 S C 2.304 176.874 174.600 -0.050 0.000 1.032 101 S CA 1.043 59.233 58.200 -0.017 0.000 1.005 101 S CB -0.557 62.636 63.200 -0.010 0.000 0.867 101 S HN 0.619 nan 8.310 nan 0.000 0.449 102 A N 1.688 124.477 122.820 -0.052 0.000 1.933 102 A HA -0.143 4.200 4.320 0.038 0.000 0.218 102 A C 2.026 179.387 177.584 -0.372 0.000 1.175 102 A CA 1.841 53.831 52.037 -0.079 0.000 0.628 102 A CB -0.524 18.532 19.000 0.094 0.000 0.814 102 A HN 0.495 nan 8.150 nan 0.000 0.444 103 K N -0.346 119.685 120.400 -0.615 0.000 2.057 103 K HA -0.157 4.186 4.320 0.038 0.000 0.207 103 K C 2.240 178.537 176.600 -0.505 0.000 1.049 103 K CA 1.446 57.134 56.287 -1.000 0.000 0.931 103 K CB -0.198 31.935 32.500 -0.611 0.000 0.714 103 K HN 0.445 nan 8.250 nan 0.000 0.440 104 R N 0.295 120.638 120.500 -0.262 0.000 2.092 104 R HA -0.042 4.321 4.340 0.038 0.000 0.231 104 R C 2.398 178.674 176.300 -0.040 0.000 1.119 104 R CA 1.450 57.473 56.100 -0.129 0.000 0.970 104 R CB -0.320 30.058 30.300 0.131 0.000 0.864 104 R HN 0.270 nan 8.270 nan 0.000 0.440 105 I N 0.270 120.815 120.570 -0.043 0.000 2.226 105 I HA -0.266 3.927 4.170 0.038 0.000 0.245 105 I C 2.218 178.317 176.117 -0.029 0.000 1.100 105 I CA 1.139 62.441 61.300 0.004 0.000 1.374 105 I CB -0.203 37.795 38.000 -0.005 0.000 1.057 105 I HN -0.028 nan 8.210 nan 0.000 0.413 106 V N 1.839 121.682 119.914 -0.118 0.000 2.270 106 V HA -0.258 3.885 4.120 0.038 0.000 0.245 106 V C 2.308 178.339 176.094 -0.106 0.000 1.043 106 V CA 2.261 64.508 62.300 -0.088 0.000 1.014 106 V CB -0.500 31.262 31.823 -0.102 0.000 0.645 106 V HN 0.486 nan 8.190 nan 0.000 0.447 107 I N -2.452 117.982 120.570 -0.227 0.000 2.439 107 I HA -0.178 4.015 4.170 0.038 0.000 0.251 107 I C 2.426 178.396 176.117 -0.245 0.000 1.139 107 I CA 1.897 63.032 61.300 -0.276 0.000 1.438 107 I CB -0.590 37.171 38.000 -0.399 0.000 1.085 107 I HN 0.220 nan 8.210 nan 0.000 0.427 108 Y N 1.493 121.782 120.300 -0.018 0.000 2.420 108 Y HA 0.074 4.647 4.550 0.038 0.000 0.292 108 Y C 1.047 176.948 175.900 0.001 0.000 1.119 108 Y CA 0.288 58.385 58.100 -0.005 0.000 1.229 108 Y CB -0.894 37.565 38.460 -0.001 0.000 1.026 108 Y HN 0.378 nan 8.280 nan 0.000 0.554 109 N N 0.405 119.174 118.700 0.115 0.000 2.667 109 N HA -0.134 4.629 4.740 0.038 0.000 0.263 109 N C -2.866 172.694 175.510 0.083 0.000 1.038 109 N CA 0.177 53.273 53.050 0.078 0.000 0.749 109 N CB -0.471 38.049 38.487 0.056 0.000 0.892 109 N HN 0.172 nan 8.380 nan 0.000 0.546 110 P HA 0.110 nan 4.420 nan 0.000 0.274 110 P C 0.207 177.534 177.300 0.045 0.000 1.256 110 P CA -0.222 62.916 63.100 0.063 0.000 0.795 110 P CB 0.695 32.431 31.700 0.060 0.000 1.038 111 R N 0.232 120.754 120.500 0.036 0.000 2.863 111 R HA 0.173 4.536 4.340 0.038 0.000 0.273 111 R C -1.814 174.502 176.300 0.026 0.000 1.057 111 R CA -1.165 54.952 56.100 0.029 0.000 1.191 111 R CB -1.249 29.066 30.300 0.025 0.000 1.104 111 R HN 0.410 nan 8.270 nan 0.000 0.519 112 P HA -0.107 nan 4.420 nan 0.000 0.261 112 P C -0.399 176.904 177.300 0.005 0.000 1.173 112 P CA 0.765 63.869 63.100 0.007 0.000 0.760 112 P CB 0.223 31.924 31.700 0.001 0.000 0.783 113 I N 2.075 122.639 120.570 -0.010 0.000 2.618 113 I HA -0.035 4.158 4.170 0.038 0.000 0.284 113 I C 1.398 177.501 176.117 -0.024 0.000 1.146 113 I CA 0.142 61.428 61.300 -0.023 0.000 1.425 113 I CB 0.295 38.268 38.000 -0.044 0.000 1.383 113 I HN 0.425 nan 8.210 nan 0.000 0.562 114 S N 3.861 119.553 115.700 -0.013 0.000 2.606 114 S HA 0.015 4.508 4.470 0.038 0.000 0.257 114 S C 0.986 175.574 174.600 -0.019 0.000 1.327 114 S CA -0.428 57.782 58.200 0.017 0.000 0.984 114 S CB 1.094 64.360 63.200 0.109 0.000 0.941 114 S HN 0.708 nan 8.310 nan 0.000 0.576 115 E N 0.780 120.985 120.200 0.009 0.000 2.204 115 E HA -0.072 4.301 4.350 0.038 0.000 0.195 115 E C 1.873 178.463 176.600 -0.018 0.000 0.990 115 E CA 1.609 58.006 56.400 -0.004 0.000 0.821 115 E CB -0.636 29.071 29.700 0.013 0.000 0.750 115 E HN 0.618 nan 8.360 nan 0.000 0.477 116 S N -0.578 115.111 115.700 -0.018 0.000 2.368 116 S HA -0.064 4.429 4.470 0.038 0.000 0.224 116 S C 1.906 176.414 174.600 -0.153 0.000 1.029 116 S CA 0.964 59.126 58.200 -0.064 0.000 0.988 116 S CB -0.594 62.585 63.200 -0.034 0.000 0.838 116 S HN 0.550 nan 8.310 nan 0.000 0.462 117 G N 1.751 110.416 108.800 -0.225 0.000 2.402 117 G HA2 -0.179 3.804 3.960 0.038 0.000 0.216 117 G HA3 -0.179 3.804 3.960 0.038 0.000 0.216 117 G C 1.396 176.235 174.900 -0.101 0.000 1.162 117 G CA 0.620 45.609 45.100 -0.186 0.000 0.777 117 G HN 0.429 nan 8.290 nan 0.000 0.539 118 K N 0.104 120.455 120.400 -0.082 0.000 2.097 118 K HA -0.077 4.266 4.320 0.038 0.000 0.206 118 K C 2.359 178.934 176.600 -0.043 0.000 1.049 118 K CA 1.324 57.575 56.287 -0.060 0.000 0.933 118 K CB -0.062 32.405 32.500 -0.055 0.000 0.717 118 K HN 0.291 nan 8.250 nan 0.000 0.442 119 E N 1.467 121.647 120.200 -0.035 0.000 2.106 119 E HA -0.121 4.252 4.350 0.038 0.000 0.192 119 E C 1.764 178.356 176.600 -0.013 0.000 0.984 119 E CA 1.042 57.433 56.400 -0.015 0.000 0.806 119 E CB -0.190 29.509 29.700 -0.003 0.000 0.750 119 E HN 0.199 nan 8.360 nan 0.000 0.458 120 L N 0.593 121.801 121.223 -0.026 0.000 2.083 120 L HA -0.185 4.178 4.340 0.038 0.000 0.209 120 L C 2.623 179.482 176.870 -0.017 0.000 1.083 120 L CA 1.469 56.296 54.840 -0.022 0.000 0.752 120 L CB -0.729 41.310 42.059 -0.033 0.000 0.899 120 L HN 0.270 nan 8.230 nan 0.000 0.433 121 S N -0.067 115.619 115.700 -0.023 0.000 2.383 121 S HA -0.189 4.304 4.470 0.038 0.000 0.227 121 S C 2.069 176.681 174.600 0.019 0.000 1.026 121 S CA 0.737 58.930 58.200 -0.012 0.000 0.981 121 S CB -0.329 62.850 63.200 -0.034 0.000 0.818 121 S HN 0.376 nan 8.310 nan 0.000 0.472 122 R N 0.765 121.275 120.500 0.015 0.000 2.092 122 R HA 0.159 4.522 4.340 0.038 0.000 0.231 122 R C 2.382 178.724 176.300 0.070 0.000 1.119 122 R CA 1.382 57.511 56.100 0.049 0.000 0.970 122 R CB -0.626 29.689 30.300 0.026 0.000 0.864 122 R HN 0.428 nan 8.270 nan 0.000 0.440 123 L N 0.369 121.611 121.223 0.033 0.000 2.056 123 L HA -0.141 4.222 4.340 0.038 0.000 0.207 123 L C 2.351 179.228 176.870 0.012 0.000 1.078 123 L CA 1.112 55.962 54.840 0.017 0.000 0.749 123 L CB -0.369 41.691 42.059 0.002 0.000 0.901 123 L HN 0.148 nan 8.230 nan 0.000 0.433 124 I N -0.581 119.999 120.570 0.017 0.000 2.208 124 I HA -0.364 3.829 4.170 0.038 0.000 0.245 124 I C 2.647 178.785 176.117 0.035 0.000 1.097 124 I CA 1.556 62.865 61.300 0.015 0.000 1.363 124 I CB -0.418 37.593 38.000 0.017 0.000 1.051 124 I HN 0.322 nan 8.210 nan 0.000 0.413 125 H N 0.781 119.840 119.070 -0.019 0.000 2.387 125 H HA -0.196 4.383 4.556 0.038 0.000 0.299 125 H C 2.155 177.473 175.328 -0.017 0.000 1.090 125 H CA 1.995 58.033 56.048 -0.016 0.000 1.332 125 H CB 0.007 29.761 29.762 -0.013 0.000 1.386 125 H HN 0.322 nan 8.280 nan 0.000 0.516 126 E N 0.196 120.343 120.200 -0.089 0.000 2.106 126 E HA -0.185 4.188 4.350 0.038 0.000 0.192 126 E C 1.887 178.411 176.600 -0.126 0.000 0.984 126 E CA 1.177 57.502 56.400 -0.125 0.000 0.806 126 E CB 0.066 29.752 29.700 -0.024 0.000 0.750 126 E HN 0.695 nan 8.360 nan 0.000 0.458 127 E N 0.102 120.250 120.200 -0.086 0.000 2.072 127 E HA -0.178 4.195 4.350 0.038 0.000 0.191 127 E C 2.046 178.582 176.600 -0.105 0.000 0.985 127 E CA 0.860 57.215 56.400 -0.074 0.000 0.801 127 E CB -0.114 29.556 29.700 -0.049 0.000 0.750 127 E HN 0.312 nan 8.360 nan 0.000 0.452 128 A N 1.479 124.222 122.820 -0.128 0.000 1.902 128 A HA -0.183 4.160 4.320 0.038 0.000 0.217 128 A C 2.132 179.604 177.584 -0.186 0.000 1.181 128 A CA 1.065 53.023 52.037 -0.132 0.000 0.623 128 A CB -0.414 18.528 19.000 -0.097 0.000 0.818 128 A HN 0.113 nan 8.150 nan 0.000 0.443 129 I N 0.833 121.236 120.570 -0.279 0.000 2.226 129 I HA -0.220 3.973 4.170 0.038 0.000 0.245 129 I C 2.075 178.054 176.117 -0.230 0.000 1.100 129 I CA 1.254 62.399 61.300 -0.258 0.000 1.374 129 I CB -1.652 36.174 38.000 -0.289 0.000 1.057 129 I HN 0.388 nan 8.210 nan 0.000 0.413 130 N N 0.863 119.444 118.700 -0.199 0.000 2.166 130 N HA -0.116 4.647 4.740 0.038 0.000 0.186 130 N C 2.029 177.369 175.510 -0.283 0.000 1.019 130 N CA 1.191 54.104 53.050 -0.229 0.000 0.856 130 N CB -0.009 38.436 38.487 -0.070 0.000 0.993 130 N HN 0.344 nan 8.380 nan 0.000 0.426 131 I N 0.881 121.344 120.570 -0.179 0.000 2.226 131 I HA -0.176 4.017 4.170 0.038 0.000 0.245 131 I C 2.512 178.523 176.117 -0.177 0.000 1.100 131 I CA 1.176 62.388 61.300 -0.147 0.000 1.374 131 I CB -0.553 37.394 38.000 -0.089 0.000 1.057 131 I HN 0.136 nan 8.210 nan 0.000 0.413 132 G N 0.686 109.378 108.800 -0.181 0.000 2.422 132 G HA2 -0.224 3.759 3.960 0.038 0.000 0.218 132 G HA3 -0.224 3.759 3.960 0.038 0.000 0.218 132 G C 1.746 176.516 174.900 -0.216 0.000 1.146 132 G CA 0.574 45.579 45.100 -0.159 0.000 0.769 132 G HN 0.318 nan 8.290 nan 0.000 0.547 133 K N 0.466 120.646 120.400 -0.367 0.000 2.097 133 K HA 0.127 4.470 4.320 0.038 0.000 0.205 133 K C 2.947 179.241 176.600 -0.509 0.000 1.050 133 K CA 0.811 56.784 56.287 -0.524 0.000 0.938 133 K CB -0.172 31.767 32.500 -0.934 0.000 0.718 133 K HN 0.254 nan 8.250 nan 0.000 0.442 134 A N 1.332 123.850 122.820 -0.503 0.000 1.940 134 A HA -0.174 4.169 4.320 0.038 0.000 0.219 134 A C 2.078 179.583 177.584 -0.130 0.000 1.176 134 A CA 1.414 53.335 52.037 -0.193 0.000 0.631 134 A CB -0.355 18.573 19.000 -0.120 0.000 0.814 134 A HN 0.131 nan 8.150 nan 0.000 0.446 135 M N 0.229 119.747 119.600 -0.137 0.000 2.213 135 M HA -0.110 4.393 4.480 0.038 0.000 0.263 135 M C 0.987 177.222 176.300 -0.109 0.000 1.062 135 M CA 1.131 56.369 55.300 -0.104 0.000 1.105 135 M CB -1.443 31.119 32.600 -0.063 0.000 1.385 135 M HN 0.339 nan 8.290 nan 0.000 0.417 136 D N 0.378 120.724 120.400 -0.091 0.000 2.310 136 D HA -0.104 4.559 4.640 0.038 0.000 0.212 136 D C 1.558 177.838 176.300 -0.033 0.000 0.965 136 D CA 0.734 54.703 54.000 -0.053 0.000 0.879 136 D CB -0.029 40.750 40.800 -0.035 0.000 0.921 136 D HN 0.382 nan 8.370 nan 0.000 0.510 137 E N -0.020 120.164 120.200 -0.028 0.000 2.474 137 E HA 0.093 4.466 4.350 0.038 0.000 0.195 137 E C 2.217 178.825 176.600 0.014 0.000 1.039 137 E CA -0.143 56.274 56.400 0.029 0.000 0.881 137 E CB 0.351 30.110 29.700 0.099 0.000 0.970 137 E HN 0.363 nan 8.360 nan 0.000 0.486 138 L N 0.629 121.753 121.223 -0.164 0.000 2.131 138 L HA -0.193 4.170 4.340 0.038 0.000 0.210 138 L C 1.850 178.610 176.870 -0.183 0.000 1.092 138 L CA 1.236 55.911 54.840 -0.275 0.000 0.759 138 L CB -0.235 41.369 42.059 -0.759 0.000 0.903 138 L HN 0.014 nan 8.230 nan 0.000 0.435 139 E N -0.629 119.436 120.200 -0.225 0.000 2.208 139 E HA -0.124 4.249 4.350 0.038 0.000 0.193 139 E C 1.870 178.509 176.600 0.063 0.000 0.988 139 E CA 1.567 57.997 56.400 0.049 0.000 0.828 139 E CB -0.064 29.698 29.700 0.103 0.000 0.763 139 E HN 0.495 nan 8.360 nan 0.000 0.478 140 T N -2.120 112.467 114.554 0.055 0.000 3.040 140 T HA 0.071 4.444 4.350 0.038 0.000 0.266 140 T C 1.446 176.145 174.700 -0.001 0.000 1.005 140 T CA -0.248 61.860 62.100 0.014 0.000 0.906 140 T CB -0.497 68.388 68.868 0.029 0.000 1.082 140 T HN 0.211 nan 8.240 nan 0.000 0.531 141 F N 2.318 122.236 119.950 -0.054 0.000 2.202 141 F HA 0.205 4.753 4.527 0.034 0.000 0.301 141 F C 2.168 177.945 175.800 -0.039 0.000 1.082 141 F CA 0.407 58.374 58.000 -0.055 0.000 1.313 141 F CB -0.580 38.366 39.000 -0.090 0.000 1.024 141 F HN -0.009 nan 8.300 nan 0.000 0.495 142 R N 0.972 120.894 120.500 -0.964 0.000 2.096 142 R HA -0.106 4.257 4.340 0.038 0.000 0.235 142 R C 2.621 178.778 176.300 -0.239 0.000 1.127 142 R CA 2.087 57.808 56.100 -0.631 0.000 0.968 142 R CB -0.479 29.446 30.300 -0.626 0.000 0.861 142 R HN 0.530 nan 8.270 nan 0.000 0.440 143 K N 0.618 120.918 120.400 -0.166 0.000 2.021 143 K HA -0.040 4.302 4.320 0.038 0.000 0.205 143 K C 0.777 177.353 176.600 -0.040 0.000 1.047 143 K CA 1.467 57.709 56.287 -0.075 0.000 0.943 143 K CB -0.390 32.081 32.500 -0.048 0.000 0.725 143 K HN 0.161 nan 8.250 nan 0.000 0.439 144 N N -0.227 118.460 118.700 -0.021 0.000 2.577 144 N HA 0.248 5.011 4.740 0.038 0.000 0.275 144 N C -2.640 172.895 175.510 0.041 0.000 1.091 144 N CA -2.375 50.679 53.050 0.005 0.000 0.843 144 N CB 2.324 40.813 38.487 0.003 0.000 1.295 144 N HN -0.040 nan 8.380 nan 0.000 0.530 145 P HA 0.000 nan 4.420 nan 0.000 0.245 145 P C 0.983 178.305 177.300 0.037 0.000 1.206 145 P CA 0.398 63.562 63.100 0.106 0.000 0.781 145 P CB 0.616 32.393 31.700 0.128 0.000 0.994 146 K N 1.154 121.553 120.400 -0.001 0.000 2.032 146 K HA -0.119 4.224 4.320 0.038 0.000 0.209 146 K C -0.777 175.761 176.600 -0.104 0.000 1.048 146 K CA 2.068 58.328 56.287 -0.045 0.000 0.927 146 K CB -1.517 30.956 32.500 -0.046 0.000 0.712 146 K HN 0.082 nan 8.250 nan 0.000 0.441 147 P HA -0.165 nan 4.420 nan 0.000 0.215 147 P C 1.313 178.413 177.300 -0.334 0.000 1.153 147 P CA 0.896 63.844 63.100 -0.254 0.000 0.853 147 P CB 0.006 31.643 31.700 -0.105 0.000 0.788 148 L N -0.261 120.928 121.223 -0.057 0.000 2.027 148 L HA -0.070 4.292 4.340 0.038 0.000 0.206 148 L C 2.483 179.341 176.870 -0.019 0.000 1.074 148 L CA 1.822 56.694 54.840 0.053 0.000 0.745 148 L CB -1.081 40.996 42.059 0.029 0.000 0.898 148 L HN -0.250 nan 8.230 nan 0.000 0.433 149 R N -0.560 119.907 120.500 -0.054 0.000 2.091 149 R HA -0.183 4.180 4.340 0.038 0.000 0.238 149 R C 1.833 178.082 176.300 -0.085 0.000 1.136 149 R CA 1.882 57.948 56.100 -0.056 0.000 0.959 149 R CB -0.231 30.042 30.300 -0.045 0.000 0.856 149 R HN 0.436 nan 8.270 nan 0.000 0.437 150 D N -0.818 119.481 120.400 -0.168 0.000 2.178 150 D HA -0.157 4.506 4.640 0.038 0.000 0.202 150 D C 1.542 177.750 176.300 -0.154 0.000 0.974 150 D CA 1.123 55.004 54.000 -0.198 0.000 0.841 150 D CB -0.232 40.397 40.800 -0.286 0.000 0.953 150 D HN 0.304 nan 8.370 nan 0.000 0.478 151 Y N 0.614 120.896 120.300 -0.030 0.000 2.242 151 Y HA -0.128 4.444 4.550 0.037 0.000 0.291 151 Y C 2.648 178.529 175.900 -0.032 0.000 1.137 151 Y CA 0.023 58.102 58.100 -0.034 0.000 1.181 151 Y CB -0.986 37.448 38.460 -0.044 0.000 0.989 151 Y HN 0.068 nan 8.280 nan 0.000 0.527 152 C N -0.774 118.583 119.300 0.095 0.000 2.429 152 C HA -0.165 4.317 4.460 0.038 0.000 0.277 152 C C 2.725 177.742 174.990 0.044 0.000 1.262 152 C CA 1.716 60.762 59.018 0.046 0.000 1.733 152 C CB -1.264 26.478 27.740 0.004 0.000 2.010 152 C HN 0.544 nan 8.230 nan 0.000 0.483 153 T N 0.394 114.956 114.554 0.013 0.000 2.720 153 T HA -0.247 4.126 4.350 0.038 0.000 0.268 153 T C 1.820 176.559 174.700 0.064 0.000 1.037 153 T CA 1.962 64.068 62.100 0.010 0.000 1.144 153 T CB -0.375 68.474 68.868 -0.032 0.000 0.864 153 T HN 0.537 nan 8.240 nan 0.000 0.444 154 Q N 0.826 120.661 119.800 0.058 0.000 2.050 154 Q HA 0.003 4.366 4.340 0.038 0.000 0.202 154 Q C 2.149 178.187 176.000 0.064 0.000 0.980 154 Q CA 1.440 57.282 55.803 0.066 0.000 0.840 154 Q CB -0.697 28.093 28.738 0.087 0.000 0.898 154 Q HN 0.509 nan 8.270 nan 0.000 0.424 155 L N -0.607 120.654 121.223 0.063 0.000 2.013 155 L HA -0.268 4.095 4.340 0.038 0.000 0.212 155 L C 2.468 179.354 176.870 0.028 0.000 1.073 155 L CA 1.863 56.721 54.840 0.030 0.000 0.753 155 L CB -0.652 41.419 42.059 0.020 0.000 0.890 155 L HN 0.463 nan 8.230 nan 0.000 0.432 156 H N 0.147 119.198 119.070 -0.032 0.000 2.319 156 H HA -0.208 4.370 4.556 0.038 0.000 0.299 156 H C 1.912 177.222 175.328 -0.030 0.000 1.092 156 H CA 2.232 58.256 56.048 -0.041 0.000 1.302 156 H CB 0.080 29.822 29.762 -0.034 0.000 1.373 156 H HN 0.270 nan 8.280 nan 0.000 0.497 157 D N 0.048 120.514 120.400 0.111 0.000 2.117 157 D HA -0.134 4.529 4.640 0.038 0.000 0.197 157 D C 2.383 178.677 176.300 -0.009 0.000 0.987 157 D CA 1.371 55.404 54.000 0.055 0.000 0.829 157 D CB -0.261 40.581 40.800 0.070 0.000 0.961 157 D HN 0.495 nan 8.370 nan 0.000 0.460 158 I N 0.722 121.286 120.570 -0.010 0.000 2.226 158 I HA -0.246 3.947 4.170 0.038 0.000 0.245 158 I C 2.362 178.449 176.117 -0.050 0.000 1.100 158 I CA 0.989 62.277 61.300 -0.021 0.000 1.374 158 I CB -0.119 37.871 38.000 -0.016 0.000 1.057 158 I HN -0.089 nan 8.210 nan 0.000 0.413 159 E N 1.514 121.659 120.200 -0.091 0.000 2.110 159 E HA -0.214 4.159 4.350 0.038 0.000 0.193 159 E C 1.834 178.359 176.600 -0.124 0.000 0.988 159 E CA 1.521 57.846 56.400 -0.125 0.000 0.804 159 E CB -0.208 29.382 29.700 -0.183 0.000 0.745 159 E HN 0.341 nan 8.360 nan 0.000 0.458 160 N N 0.493 119.103 118.700 -0.151 0.000 2.069 160 N HA -0.165 4.598 4.740 0.038 0.000 0.191 160 N C 1.784 177.272 175.510 -0.037 0.000 1.031 160 N CA 1.414 54.402 53.050 -0.103 0.000 0.852 160 N CB -0.366 38.065 38.487 -0.093 0.000 1.018 160 N HN 0.364 nan 8.380 nan 0.000 0.423 161 Q N 0.324 120.110 119.800 -0.023 0.000 2.030 161 Q HA -0.071 4.292 4.340 0.038 0.000 0.204 161 Q C 2.110 178.117 176.000 0.013 0.000 0.986 161 Q CA 1.781 57.585 55.803 0.001 0.000 0.843 161 Q CB -0.205 28.535 28.738 0.003 0.000 0.904 161 Q HN 0.418 nan 8.270 nan 0.000 0.420 162 A N 0.997 123.816 122.820 -0.002 0.000 1.883 162 A HA -0.255 4.088 4.320 0.038 0.000 0.217 162 A C 1.735 179.350 177.584 0.050 0.000 1.186 162 A CA 1.955 53.999 52.037 0.011 0.000 0.624 162 A CB -0.672 18.313 19.000 -0.024 0.000 0.822 162 A HN 0.342 nan 8.150 nan 0.000 0.444 163 D N -0.487 119.931 120.400 0.031 0.000 2.144 163 D HA -0.150 4.513 4.640 0.038 0.000 0.199 163 D C 1.729 178.112 176.300 0.139 0.000 0.984 163 D CA 1.292 55.344 54.000 0.088 0.000 0.834 163 D CB -0.212 40.610 40.800 0.036 0.000 0.955 163 D HN 0.481 nan 8.370 nan 0.000 0.465 164 D N -0.542 119.906 120.400 0.081 0.000 2.117 164 D HA -0.125 4.538 4.640 0.038 0.000 0.197 164 D C 2.120 178.478 176.300 0.096 0.000 0.987 164 D CA 0.718 54.762 54.000 0.074 0.000 0.829 164 D CB 0.198 41.025 40.800 0.045 0.000 0.961 164 D HN 0.078 nan 8.370 nan 0.000 0.460 165 V N 0.717 120.692 119.914 0.102 0.000 2.255 165 V HA -0.280 3.863 4.120 0.038 0.000 0.247 165 V C 2.340 178.539 176.094 0.176 0.000 1.051 165 V CA 1.930 64.298 62.300 0.114 0.000 1.018 165 V CB -0.873 31.000 31.823 0.084 0.000 0.641 165 V HN 0.304 nan 8.190 nan 0.000 0.445 166 Y N 1.162 121.503 120.300 0.068 0.000 2.145 166 Y HA -0.251 4.323 4.550 0.039 0.000 0.286 166 Y C 2.547 178.539 175.900 0.155 0.000 1.145 166 Y CA 2.212 60.376 58.100 0.106 0.000 1.148 166 Y CB -0.306 38.194 38.460 0.067 0.000 0.981 166 Y HN 0.367 nan 8.280 nan 0.000 0.507 167 E N -0.336 119.889 120.200 0.043 0.000 2.051 167 E HA -0.216 4.157 4.350 0.038 0.000 0.192 167 E C 1.991 178.553 176.600 -0.064 0.000 0.991 167 E CA 1.489 57.851 56.400 -0.063 0.000 0.799 167 E CB -0.271 29.457 29.700 0.047 0.000 0.748 167 E HN 0.353 nan 8.360 nan 0.000 0.449 168 L N -0.033 121.196 121.223 0.010 0.000 2.046 168 L HA -0.144 4.219 4.340 0.038 0.000 0.208 168 L C 2.159 179.036 176.870 0.011 0.000 1.077 168 L CA 1.481 56.329 54.840 0.014 0.000 0.747 168 L CB -0.824 41.261 42.059 0.043 0.000 0.896 168 L HN 0.127 nan 8.230 nan 0.000 0.432 169 F N -0.076 119.827 119.950 -0.077 0.000 2.102 169 F HA -0.229 4.321 4.527 0.038 0.000 0.298 169 F C 2.360 178.110 175.800 -0.084 0.000 1.105 169 F CA 1.420 59.380 58.000 -0.067 0.000 1.239 169 F CB -0.041 38.933 39.000 -0.044 0.000 0.991 169 F HN -0.058 nan 8.300 nan 0.000 0.474 170 I N 0.274 120.808 120.570 -0.060 0.000 2.226 170 I HA -0.272 3.921 4.170 0.038 0.000 0.245 170 I C 2.319 178.410 176.117 -0.042 0.000 1.100 170 I CA 1.751 63.004 61.300 -0.079 0.000 1.374 170 I CB -1.897 35.959 38.000 -0.239 0.000 1.057 170 I HN 0.199 nan 8.210 nan 0.000 0.413 171 T N 2.004 116.501 114.554 -0.096 0.000 2.635 171 T HA -0.226 4.147 4.350 0.038 0.000 0.267 171 T C 1.786 176.452 174.700 -0.056 0.000 1.040 171 T CA 2.362 64.423 62.100 -0.065 0.000 1.156 171 T CB -0.276 68.553 68.868 -0.065 0.000 0.863 171 T HN 0.380 nan 8.240 nan 0.000 0.430 172 K N 1.641 121.964 120.400 -0.128 0.000 2.148 172 K HA 0.066 4.409 4.320 0.038 0.000 0.204 172 K C 2.076 178.544 176.600 -0.220 0.000 1.050 172 K CA 0.950 57.143 56.287 -0.157 0.000 0.942 172 K CB -0.924 31.476 32.500 -0.166 0.000 0.724 172 K HN 0.248 nan 8.250 nan 0.000 0.446 173 L N 0.214 121.223 121.223 -0.356 0.000 2.012 173 L HA -0.013 4.350 4.340 0.038 0.000 0.210 173 L C 1.888 178.598 176.870 -0.266 0.000 1.073 173 L CA 1.719 56.318 54.840 -0.402 0.000 0.748 173 L CB -0.531 41.238 42.059 -0.482 0.000 0.891 173 L HN 0.190 nan 8.230 nan 0.000 0.431 174 F N 0.015 119.853 119.950 -0.187 0.000 2.293 174 F HA -0.095 4.455 4.527 0.038 0.000 0.300 174 F C 2.401 178.138 175.800 -0.104 0.000 1.086 174 F CA 1.282 59.208 58.000 -0.123 0.000 1.375 174 F CB -0.346 38.593 39.000 -0.102 0.000 1.045 174 F HN 0.222 nan 8.300 nan 0.000 0.516 175 E N -0.360 119.854 120.200 0.023 0.000 2.158 175 E HA -0.127 4.246 4.350 0.038 0.000 0.191 175 E C 1.728 178.295 176.600 -0.055 0.000 0.982 175 E CA 1.164 57.554 56.400 -0.015 0.000 0.823 175 E CB -0.023 29.660 29.700 -0.029 0.000 0.766 175 E HN 0.510 nan 8.360 nan 0.000 0.468 176 E N 0.294 120.436 120.200 -0.097 0.000 2.290 176 E HA -0.007 4.366 4.350 0.038 0.000 0.199 176 E C 0.309 176.839 176.600 -0.116 0.000 0.912 176 E CA -0.043 56.296 56.400 -0.101 0.000 0.924 176 E CB 0.433 30.065 29.700 -0.114 0.000 0.901 176 E HN -0.083 nan 8.360 nan 0.000 0.487 177 E N 1.809 121.910 120.200 -0.165 0.000 2.180 177 E HA 0.005 4.378 4.350 0.038 0.000 0.283 177 E C 0.333 176.841 176.600 -0.154 0.000 1.061 177 E CA 0.081 56.381 56.400 -0.166 0.000 0.861 177 E CB 0.527 30.096 29.700 -0.218 0.000 1.056 177 E HN -0.173 nan 8.360 nan 0.000 0.407 178 K N 2.738 123.074 120.400 -0.106 0.000 2.356 178 K HA 0.033 4.376 4.320 0.038 0.000 0.195 178 K C -0.136 176.415 176.600 -0.082 0.000 1.037 178 K CA 0.153 56.389 56.287 -0.086 0.000 1.014 178 K CB 0.222 32.687 32.500 -0.059 0.000 0.815 178 K HN 0.463 nan 8.250 nan 0.000 0.507 179 D N 0.916 121.265 120.400 -0.084 0.000 2.374 179 D HA 0.018 4.681 4.640 0.038 0.000 0.240 179 D C 0.725 176.968 176.300 -0.094 0.000 1.229 179 D CA -0.189 53.768 54.000 -0.071 0.000 0.895 179 D CB 0.408 41.175 40.800 -0.054 0.000 1.046 179 D HN -0.031 nan 8.370 nan 0.000 0.498 180 C N 3.894 123.142 119.300 -0.087 0.000 2.425 180 C HA -0.096 4.387 4.460 0.038 0.000 0.277 180 C C 2.703 177.639 174.990 -0.089 0.000 1.280 180 C CA 0.059 59.016 59.018 -0.101 0.000 1.744 180 C CB -0.807 26.892 27.740 -0.068 0.000 1.989 180 C HN 0.710 nan 8.230 nan 0.000 0.491 181 I N 0.862 121.396 120.570 -0.060 0.000 2.202 181 I HA -0.165 4.028 4.170 0.038 0.000 0.242 181 I C 2.681 178.764 176.117 -0.057 0.000 1.091 181 I CA 1.675 62.948 61.300 -0.045 0.000 1.368 181 I CB -0.560 37.429 38.000 -0.018 0.000 1.058 181 I HN 0.278 nan 8.210 nan 0.000 0.410 182 E N 1.620 121.786 120.200 -0.056 0.000 2.110 182 E HA -0.240 4.133 4.350 0.038 0.000 0.193 182 E C 2.139 178.692 176.600 -0.079 0.000 0.988 182 E CA 1.155 57.525 56.400 -0.051 0.000 0.804 182 E CB -0.338 29.340 29.700 -0.036 0.000 0.745 182 E HN 0.473 nan 8.360 nan 0.000 0.458 183 L N -0.099 121.046 121.223 -0.130 0.000 2.012 183 L HA -0.152 4.211 4.340 0.038 0.000 0.210 183 L C 2.270 179.048 176.870 -0.154 0.000 1.073 183 L CA 1.523 56.246 54.840 -0.194 0.000 0.748 183 L CB -0.239 41.610 42.059 -0.350 0.000 0.891 183 L HN 0.222 nan 8.230 nan 0.000 0.431 184 I N -0.075 120.407 120.570 -0.145 0.000 2.163 184 I HA -0.336 3.857 4.170 0.038 0.000 0.243 184 I C 2.572 178.536 176.117 -0.255 0.000 1.085 184 I CA 1.582 62.791 61.300 -0.153 0.000 1.347 184 I CB -0.380 37.541 38.000 -0.133 0.000 1.044 184 I HN 0.258 nan 8.210 nan 0.000 0.408 185 K N 0.291 120.537 120.400 -0.257 0.000 2.020 185 K HA -0.235 4.108 4.320 0.038 0.000 0.212 185 K C 2.124 178.604 176.600 -0.201 0.000 1.050 185 K CA 1.652 57.734 56.287 -0.342 0.000 0.929 185 K CB -0.350 32.096 32.500 -0.090 0.000 0.714 185 K HN 0.158 nan 8.250 nan 0.000 0.443 186 I N 1.742 122.281 120.570 -0.052 0.000 2.439 186 I HA -0.179 4.014 4.170 0.038 0.000 0.251 186 I C 2.210 178.385 176.117 0.098 0.000 1.139 186 I CA 1.276 62.603 61.300 0.045 0.000 1.438 186 I CB -0.185 37.898 38.000 0.139 0.000 1.085 186 I HN 0.070 nan 8.210 nan 0.000 0.427 187 K N 0.390 120.847 120.400 0.094 0.000 2.032 187 K HA -0.217 4.126 4.320 0.038 0.000 0.209 187 K C 1.846 178.539 176.600 0.156 0.000 1.048 187 K CA 1.629 58.020 56.287 0.174 0.000 0.927 187 K CB -0.120 32.467 32.500 0.145 0.000 0.712 187 K HN 0.282 nan 8.250 nan 0.000 0.441 188 E N 0.624 120.833 120.200 0.014 0.000 2.106 188 E HA -0.159 4.214 4.350 0.038 0.000 0.192 188 E C 2.154 178.832 176.600 0.130 0.000 0.984 188 E CA 1.081 57.508 56.400 0.045 0.000 0.806 188 E CB -0.137 29.471 29.700 -0.155 0.000 0.750 188 E HN 0.461 nan 8.360 nan 0.000 0.458 189 I N 0.682 121.306 120.570 0.091 0.000 2.233 189 I HA -0.232 3.961 4.170 0.038 0.000 0.243 189 I C 2.482 178.644 176.117 0.075 0.000 1.093 189 I CA 0.791 62.148 61.300 0.094 0.000 1.380 189 I CB -0.206 37.835 38.000 0.069 0.000 1.067 189 I HN 0.056 nan 8.210 nan 0.000 0.413 190 M N -0.339 119.321 119.600 0.100 0.000 2.159 190 M HA -0.250 4.253 4.480 0.038 0.000 0.263 190 M C 2.396 178.817 176.300 0.201 0.000 1.063 190 M CA 1.761 57.145 55.300 0.140 0.000 1.110 190 M CB -1.611 31.099 32.600 0.184 0.000 1.374 190 M HN 0.387 nan 8.290 nan 0.000 0.411 191 H N -0.241 118.924 119.070 0.159 0.000 2.353 191 H HA -0.186 4.393 4.556 0.038 0.000 0.300 191 H C 1.950 177.220 175.328 -0.096 0.000 1.090 191 H CA 1.928 57.970 56.048 -0.009 0.000 1.327 191 H CB 0.301 30.121 29.762 0.097 0.000 1.383 191 H HN 0.280 nan 8.280 nan 0.000 0.508 192 E N 0.810 120.981 120.200 -0.049 0.000 2.077 192 E HA -0.107 4.266 4.350 0.038 0.000 0.193 192 E C 2.628 179.151 176.600 -0.129 0.000 0.989 192 E CA 0.820 57.160 56.400 -0.100 0.000 0.800 192 E CB -0.327 29.372 29.700 -0.002 0.000 0.746 192 E HN 0.491 nan 8.360 nan 0.000 0.452 193 L N 0.408 121.575 121.223 -0.093 0.000 2.046 193 L HA -0.198 4.165 4.340 0.038 0.000 0.208 193 L C 2.494 179.272 176.870 -0.153 0.000 1.077 193 L CA 1.860 56.645 54.840 -0.092 0.000 0.747 193 L CB -0.693 41.331 42.059 -0.059 0.000 0.896 193 L HN 0.255 nan 8.230 nan 0.000 0.432 194 E N 0.470 120.510 120.200 -0.268 0.000 2.150 194 E HA -0.222 4.151 4.350 0.038 0.000 0.193 194 E C 1.959 178.369 176.600 -0.315 0.000 0.985 194 E CA 1.145 57.329 56.400 -0.360 0.000 0.814 194 E CB -0.232 29.018 29.700 -0.750 0.000 0.752 194 E HN 0.296 nan 8.360 nan 0.000 0.466 195 K N 0.158 120.344 120.400 -0.356 0.000 2.097 195 K HA -0.061 4.282 4.320 0.038 0.000 0.206 195 K C 2.196 178.716 176.600 -0.133 0.000 1.049 195 K CA 1.787 57.920 56.287 -0.257 0.000 0.933 195 K CB -0.228 32.098 32.500 -0.290 0.000 0.717 195 K HN 0.170 nan 8.250 nan 0.000 0.442 196 T N 0.554 115.038 114.554 -0.118 0.000 2.708 196 T HA -0.160 4.213 4.350 0.038 0.000 0.266 196 T C 2.105 176.772 174.700 -0.055 0.000 1.037 196 T CA 1.993 64.055 62.100 -0.063 0.000 1.146 196 T CB -0.564 68.274 68.868 -0.049 0.000 0.865 196 T HN 0.505 nan 8.240 nan 0.000 0.435 197 T N 0.440 114.948 114.554 -0.077 0.000 2.833 197 T HA -0.167 4.205 4.350 0.038 0.000 0.269 197 T C 1.715 176.364 174.700 -0.084 0.000 1.054 197 T CA 1.690 63.747 62.100 -0.072 0.000 1.135 197 T CB -0.513 68.310 68.868 -0.075 0.000 0.869 197 T HN 0.267 nan 8.240 nan 0.000 0.466 198 D N 1.744 122.089 120.400 -0.091 0.000 2.123 198 D HA 0.121 4.784 4.640 0.038 0.000 0.200 198 D C 2.394 178.685 176.300 -0.015 0.000 0.976 198 D CA 1.193 55.135 54.000 -0.096 0.000 0.831 198 D CB -0.588 40.175 40.800 -0.061 0.000 0.974 198 D HN 0.478 nan 8.370 nan 0.000 0.469 199 A N 0.531 123.388 122.820 0.062 0.000 1.908 199 A HA -0.059 4.284 4.320 0.038 0.000 0.218 199 A C 2.336 179.965 177.584 0.074 0.000 1.181 199 A CA 2.292 54.405 52.037 0.126 0.000 0.627 199 A CB -1.011 18.022 19.000 0.055 0.000 0.818 199 A HN 0.305 nan 8.150 nan 0.000 0.445 200 A N -0.129 122.695 122.820 0.006 0.000 1.930 200 A HA -0.104 4.239 4.320 0.038 0.000 0.217 200 A C 1.945 179.513 177.584 -0.028 0.000 1.175 200 A CA 2.060 54.091 52.037 -0.010 0.000 0.627 200 A CB -0.442 18.542 19.000 -0.027 0.000 0.815 200 A HN 0.611 nan 8.150 nan 0.000 0.443 201 E N -0.036 120.113 120.200 -0.084 0.000 2.110 201 E HA -0.227 4.145 4.350 0.038 0.000 0.193 201 E C 1.721 178.240 176.600 -0.135 0.000 0.988 201 E CA 1.690 58.008 56.400 -0.137 0.000 0.804 201 E CB -0.572 28.986 29.700 -0.237 0.000 0.745 201 E HN 0.703 nan 8.360 nan 0.000 0.458 202 H N -0.328 118.738 119.070 -0.007 0.000 2.421 202 H HA -0.051 4.528 4.556 0.039 0.000 0.298 202 H C 2.120 177.450 175.328 0.003 0.000 1.087 202 H CA 1.475 57.524 56.048 0.002 0.000 1.330 202 H CB -0.078 29.685 29.762 0.001 0.000 1.388 202 H HN 0.140 nan 8.280 nan 0.000 0.526 203 V N 0.334 120.304 119.914 0.093 0.000 2.295 203 V HA -0.194 3.948 4.120 0.038 0.000 0.246 203 V C 2.786 178.891 176.094 0.018 0.000 1.049 203 V CA 1.845 64.173 62.300 0.047 0.000 1.024 203 V CB -1.080 30.755 31.823 0.019 0.000 0.648 203 V HN 0.513 nan 8.190 nan 0.000 0.447 204 G N -0.332 108.472 108.800 0.008 0.000 2.442 204 G HA2 -0.246 3.737 3.960 0.038 0.000 0.219 204 G HA3 -0.246 3.737 3.960 0.038 0.000 0.219 204 G C 1.661 176.564 174.900 0.005 0.000 1.141 204 G CA 0.846 45.947 45.100 0.002 0.000 0.763 204 G HN 0.488 nan 8.290 nan 0.000 0.554 205 K N -0.152 120.263 120.400 0.026 0.000 2.057 205 K HA 0.057 4.400 4.320 0.038 0.000 0.206 205 K C 2.420 179.035 176.600 0.025 0.000 1.050 205 K CA 0.864 57.175 56.287 0.041 0.000 0.935 205 K CB -0.212 32.345 32.500 0.096 0.000 0.715 205 K HN 0.330 nan 8.250 nan 0.000 0.439 206 I N 1.191 121.778 120.570 0.029 0.000 2.226 206 I HA -0.291 3.902 4.170 0.038 0.000 0.245 206 I C 2.167 178.246 176.117 -0.063 0.000 1.100 206 I CA 1.221 62.523 61.300 0.004 0.000 1.374 206 I CB -0.253 37.761 38.000 0.024 0.000 1.057 206 I HN 0.100 nan 8.210 nan 0.000 0.413 207 L N 0.513 121.683 121.223 -0.088 0.000 2.046 207 L HA -0.227 4.136 4.340 0.038 0.000 0.208 207 L C 2.629 179.400 176.870 -0.165 0.000 1.077 207 L CA 1.389 56.120 54.840 -0.181 0.000 0.747 207 L CB -0.583 41.383 42.059 -0.154 0.000 0.896 207 L HN 0.214 nan 8.230 nan 0.000 0.432 208 K N 0.219 120.569 120.400 -0.083 0.000 2.057 208 K HA -0.181 4.162 4.320 0.038 0.000 0.207 208 K C 1.855 178.427 176.600 -0.047 0.000 1.049 208 K CA 1.508 57.761 56.287 -0.057 0.000 0.931 208 K CB 0.002 32.483 32.500 -0.031 0.000 0.714 208 K HN 0.333 nan 8.250 nan 0.000 0.440 209 N N 0.950 119.627 118.700 -0.038 0.000 2.396 209 N HA -0.125 4.638 4.740 0.038 0.000 0.180 209 N C 1.726 177.230 175.510 -0.011 0.000 1.028 209 N CA 0.498 53.538 53.050 -0.017 0.000 0.893 209 N CB -0.028 38.456 38.487 -0.005 0.000 0.967 209 N HN 0.143 nan 8.380 nan 0.000 0.440 210 L N 1.699 122.881 121.223 -0.068 0.000 2.017 210 L HA -0.037 4.325 4.340 0.038 0.000 0.208 210 L C 2.012 178.940 176.870 0.096 0.000 1.073 210 L CA 1.249 56.045 54.840 -0.073 0.000 0.745 210 L CB -0.539 41.258 42.059 -0.437 0.000 0.894 210 L HN 0.033 nan 8.230 nan 0.000 0.432 211 I N -1.650 118.921 120.570 0.002 0.000 2.127 211 I HA -0.330 3.863 4.170 0.038 0.000 0.241 211 I C 2.358 178.574 176.117 0.164 0.000 1.075 211 I CA 1.478 62.877 61.300 0.164 0.000 1.334 211 I CB -0.532 37.512 38.000 0.073 0.000 1.040 211 I HN 0.082 nan 8.210 nan 0.000 0.405 212 V N 0.943 120.903 119.914 0.076 0.000 2.282 212 V HA -0.332 3.810 4.120 0.038 0.000 0.249 212 V C 2.430 178.547 176.094 0.037 0.000 1.057 212 V CA 2.025 64.353 62.300 0.046 0.000 1.032 212 V CB -0.786 31.045 31.823 0.012 0.000 0.645 212 V HN 0.406 nan 8.190 nan 0.000 0.447 213 K N -1.023 119.396 120.400 0.032 0.000 2.103 213 K HA -0.172 4.171 4.320 0.038 0.000 0.207 213 K C 1.843 178.308 176.600 -0.226 0.000 1.048 213 K CA 1.835 58.062 56.287 -0.100 0.000 0.930 213 K CB -0.256 32.166 32.500 -0.130 0.000 0.716 213 K HN 0.535 nan 8.250 nan 0.000 0.444 214 Y N 0.959 121.308 120.300 0.082 0.000 2.461 214 Y HA 0.042 4.613 4.550 0.035 0.000 0.277 214 Y C 1.200 177.122 175.900 0.037 0.000 1.182 214 Y CA -0.442 57.701 58.100 0.073 0.000 1.276 214 Y CB 0.068 38.599 38.460 0.118 0.000 1.087 214 Y HN 0.002 nan 8.280 nan 0.000 0.519 215 S N 0.000 115.767 115.700 0.111 0.000 2.498 215 S HA 0.000 4.493 4.470 0.038 0.000 0.327 215 S CA 0.000 58.241 58.200 0.068 0.000 1.107 215 S CB 0.000 63.231 63.200 0.052 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517