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 1sg4_1_B DATA FIRST_RESID 3 DATA SEQUENCE QRVLVEPDAG AGVAVMKFKN PPVNSLSLEF LTELVISLEK LENDKSFRGV DATA SEQUENCE ILTSDRPGVF SAGLDLTEMC GRSPAHYAGY WKAVQELWLR LYQSNLVLVS DATA SEQUENCE AINGACPAGG CLVALTCDYR ILADNPRYCI GLNETQLGII APFWLKDTLE DATA SEQUENCE NTIGHRAAER ALQLGLLFPP AEALQVGIVD QVVPEEQVQS TALSAIAQWM DATA SEQUENCE AIPDHARQLT KAMMRKATAS RLVTQRDADV QNFVSFISKD SIQKSLQMYL DATA SEQUENCE ERLKEEKG 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.031 176.000 0.051 0.000 1.003 3 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 3 Q CB 0.000 28.767 28.738 0.049 0.000 1.108 4 R N -0.147 120.401 120.500 0.079 0.000 2.307 4 R HA 0.157 4.499 4.340 0.002 0.000 0.199 4 R C 0.351 176.796 176.300 0.241 0.000 1.000 4 R CA 0.477 56.620 56.100 0.070 0.000 1.023 4 R CB 0.498 30.811 30.300 0.021 0.000 0.908 4 R HN 0.106 nan 8.270 nan 0.000 0.473 5 V N 2.400 122.453 119.914 0.230 0.000 2.376 5 V HA 0.263 4.384 4.120 0.002 0.000 0.287 5 V C -0.460 175.699 176.094 0.108 0.000 1.015 5 V CA -0.690 61.751 62.300 0.235 0.000 0.834 5 V CB 1.663 33.598 31.823 0.186 0.000 1.001 5 V HN 0.114 nan 8.190 nan 0.000 0.428 6 L N 5.454 126.724 121.223 0.079 0.000 2.260 6 L HA 0.575 4.917 4.340 0.002 0.000 0.289 6 L C -0.392 176.472 176.870 -0.009 0.000 1.057 6 L CA -0.595 54.259 54.840 0.024 0.000 0.811 6 L CB 1.390 43.456 42.059 0.011 0.000 1.184 6 L HN 0.315 nan 8.230 nan 0.000 0.429 7 V N 3.416 123.311 119.914 -0.031 0.000 2.370 7 V HA 0.232 4.354 4.120 0.002 0.000 0.283 7 V C 0.089 176.139 176.094 -0.075 0.000 1.023 7 V CA -0.605 61.649 62.300 -0.077 0.000 0.857 7 V CB 1.597 33.352 31.823 -0.113 0.000 0.985 7 V HN 0.713 nan 8.190 nan 0.000 0.443 8 E N 7.211 127.364 120.200 -0.078 0.000 2.073 8 E HA 0.358 4.710 4.350 0.002 0.000 0.269 8 E C -2.633 173.935 176.600 -0.054 0.000 0.917 8 E CA -1.650 54.721 56.400 -0.048 0.000 0.757 8 E CB 1.894 31.576 29.700 -0.029 0.000 1.111 8 E HN 0.458 nan 8.360 nan 0.000 0.410 9 P HA 0.229 nan 4.420 nan 0.000 0.290 9 P C -0.761 176.649 177.300 0.183 0.000 1.275 9 P CA -0.536 62.591 63.100 0.045 0.000 0.841 9 P CB 1.268 33.038 31.700 0.118 0.000 1.042 10 D N 1.393 121.982 120.400 0.315 0.000 2.443 10 D HA 0.359 5.000 4.640 0.002 0.000 0.281 10 D C 1.141 177.567 176.300 0.210 0.000 1.210 10 D CA -0.679 53.447 54.000 0.210 0.000 0.875 10 D CB 0.507 41.381 40.800 0.122 0.000 1.125 10 D HN 0.234 nan 8.370 nan 0.000 0.503 11 A N 1.593 124.483 122.820 0.118 0.000 1.940 11 A HA -0.053 4.268 4.320 0.002 0.000 0.219 11 A C 2.078 179.553 177.584 -0.183 0.000 1.176 11 A CA 1.920 53.793 52.037 -0.274 0.000 0.631 11 A CB -0.654 18.188 19.000 -0.262 0.000 0.814 11 A HN 0.513 nan 8.150 nan 0.000 0.446 12 G N -0.944 107.816 108.800 -0.067 0.000 2.432 12 G HA2 0.059 4.021 3.960 0.002 0.000 0.219 12 G HA3 0.059 4.021 3.960 0.002 0.000 0.219 12 G C 1.477 176.355 174.900 -0.036 0.000 1.135 12 G CA 1.213 46.282 45.100 -0.051 0.000 0.767 12 G HN 0.873 nan 8.290 nan 0.000 0.550 13 A N -0.615 122.201 122.820 -0.006 0.000 2.195 13 A HA 0.483 4.805 4.320 0.002 0.000 0.210 13 A C 2.027 179.621 177.584 0.017 0.000 1.165 13 A CA 1.242 53.287 52.037 0.013 0.000 0.806 13 A CB -0.269 18.753 19.000 0.037 0.000 0.847 13 A HN 1.552 nan 8.150 nan 0.000 0.482 14 G N -1.367 107.423 108.800 -0.016 0.000 2.143 14 G HA2 -0.177 3.784 3.960 0.002 0.000 0.248 14 G HA3 -0.177 3.784 3.960 0.002 0.000 0.248 14 G C 0.050 175.061 174.900 0.186 0.000 0.991 14 G CA 0.331 45.420 45.100 -0.019 0.000 0.689 14 G HN 0.979 nan 8.290 nan 0.000 0.522 15 V N -0.239 119.830 119.914 0.258 0.000 2.680 15 V HA 0.924 5.046 4.120 0.002 0.000 0.309 15 V C 0.386 176.641 176.094 0.268 0.000 1.052 15 V CA -0.341 62.106 62.300 0.244 0.000 0.908 15 V CB 1.843 33.738 31.823 0.120 0.000 1.001 15 V HN 1.298 nan 8.190 nan 0.000 0.431 16 A N 3.169 126.029 122.820 0.067 0.000 2.413 16 A HA 0.914 5.236 4.320 0.002 0.000 0.307 16 A C -1.044 176.486 177.584 -0.090 0.000 1.087 16 A CA -0.640 51.317 52.037 -0.133 0.000 0.750 16 A CB 1.959 20.658 19.000 -0.502 0.000 1.296 16 A HN 0.681 nan 8.150 nan 0.000 0.423 17 V N 2.460 122.321 119.914 -0.088 0.000 2.398 17 V HA 0.393 4.514 4.120 0.002 0.000 0.286 17 V C -0.069 175.961 176.094 -0.107 0.000 1.026 17 V CA -0.082 62.169 62.300 -0.082 0.000 0.868 17 V CB 1.249 33.036 31.823 -0.059 0.000 0.982 17 V HN 0.901 nan 8.190 nan 0.000 0.443 18 M N 5.446 124.974 119.600 -0.120 0.000 2.061 18 M HA 0.444 4.926 4.480 0.002 0.000 0.346 18 M C -0.402 175.779 176.300 -0.198 0.000 1.112 18 M CA -0.225 55.010 55.300 -0.108 0.000 1.021 18 M CB 0.983 33.551 32.600 -0.053 0.000 1.530 18 M HN 0.502 nan 8.290 nan 0.000 0.437 19 K N 3.552 123.871 120.400 -0.134 0.000 2.307 19 K HA 0.458 4.779 4.320 0.002 0.000 0.263 19 K C -1.219 175.381 176.600 -0.000 0.000 0.973 19 K CA -0.601 55.574 56.287 -0.187 0.000 0.846 19 K CB 1.385 33.826 32.500 -0.099 0.000 1.100 19 K HN 0.330 nan 8.250 nan 0.000 0.438 20 F N 2.383 122.332 119.950 -0.002 0.000 2.495 20 F HA 0.151 4.680 4.527 0.002 0.000 0.365 20 F C 0.936 176.707 175.800 -0.049 0.000 1.090 20 F CA -0.515 57.523 58.000 0.063 0.000 1.235 20 F CB 0.379 39.409 39.000 0.050 0.000 1.119 20 F HN 0.388 nan 8.300 nan 0.000 0.562 21 K N 2.622 123.076 120.400 0.091 0.000 3.207 21 K HA 0.176 4.498 4.320 0.002 0.000 0.166 21 K C -0.683 175.799 176.600 -0.197 0.000 1.079 21 K CA -0.201 56.060 56.287 -0.044 0.000 0.818 21 K CB 0.019 32.517 32.500 -0.003 0.000 0.967 21 K HN 0.564 nan 8.250 nan 0.000 0.594 22 N N 2.129 120.589 118.700 -0.400 0.000 2.976 22 N HA 0.240 4.982 4.740 0.002 0.000 0.255 22 N C -2.716 172.618 175.510 -0.295 0.000 1.312 22 N CA -2.003 50.746 53.050 -0.500 0.000 0.897 22 N CB 0.979 38.799 38.487 -1.112 0.000 1.184 22 N HN 0.173 nan 8.380 nan 0.000 0.497 23 P HA 0.188 nan 4.420 nan 0.000 0.270 23 P C -1.937 175.311 177.300 -0.087 0.000 1.223 23 P CA -0.788 62.252 63.100 -0.101 0.000 0.785 23 P CB 0.667 32.328 31.700 -0.065 0.000 0.923 24 P HA 0.045 nan 4.420 nan 0.000 0.245 24 P C 0.583 177.864 177.300 -0.031 0.000 1.203 24 P CA 0.587 63.665 63.100 -0.037 0.000 0.792 24 P CB 0.342 32.031 31.700 -0.019 0.000 0.997 25 V N -4.899 114.991 119.914 -0.039 0.000 3.172 25 V HA 0.400 4.522 4.120 0.002 0.000 0.343 25 V C -0.163 175.914 176.094 -0.029 0.000 1.429 25 V CA -0.625 61.667 62.300 -0.013 0.000 1.149 25 V CB -1.171 30.661 31.823 0.015 0.000 1.106 25 V HN -0.112 nan 8.190 nan 0.000 0.526 26 N N 0.852 119.487 118.700 -0.109 0.000 2.716 26 N HA -0.176 4.565 4.740 0.002 0.000 0.250 26 N C 0.304 175.763 175.510 -0.085 0.000 1.033 26 N CA 1.339 54.267 53.050 -0.203 0.000 0.727 26 N CB -1.328 37.114 38.487 -0.075 0.000 0.950 26 N HN 0.781 nan 8.380 nan 0.000 0.541 27 S N 0.373 116.040 115.700 -0.055 0.000 2.560 27 S HA 0.102 4.574 4.470 0.002 0.000 0.284 27 S C 1.353 176.055 174.600 0.169 0.000 1.327 27 S CA -0.305 57.928 58.200 0.054 0.000 1.055 27 S CB 0.754 63.982 63.200 0.046 0.000 0.868 27 S HN 0.239 nan 8.310 nan 0.000 0.506 28 L N 3.580 124.936 121.223 0.221 0.000 2.437 28 L HA 0.124 4.465 4.340 0.002 0.000 0.243 28 L C 1.066 178.132 176.870 0.327 0.000 1.346 28 L CA -0.533 54.470 54.840 0.271 0.000 1.233 28 L CB -1.013 41.124 42.059 0.130 0.000 1.436 28 L HN 0.675 nan 8.230 nan 0.000 0.416 29 S N -0.204 115.677 115.700 0.303 0.000 2.596 29 S HA 0.040 4.512 4.470 0.002 0.000 0.260 29 S C 1.067 175.867 174.600 0.334 0.000 1.336 29 S CA -0.681 57.686 58.200 0.278 0.000 0.993 29 S CB 1.260 64.565 63.200 0.175 0.000 0.923 29 S HN 0.403 nan 8.310 nan 0.000 0.567 30 L N 0.813 122.237 121.223 0.335 0.000 2.083 30 L HA -0.064 4.278 4.340 0.002 0.000 0.209 30 L C 2.560 179.522 176.870 0.153 0.000 1.083 30 L CA 2.240 57.243 54.840 0.272 0.000 0.752 30 L CB -1.245 40.968 42.059 0.256 0.000 0.899 30 L HN 1.005 nan 8.230 nan 0.000 0.433 31 E N -1.133 119.162 120.200 0.159 0.000 2.038 31 E HA -0.306 4.046 4.350 0.002 0.000 0.195 31 E C 2.171 178.868 176.600 0.162 0.000 1.000 31 E CA 1.734 58.214 56.400 0.133 0.000 0.803 31 E CB -0.382 29.392 29.700 0.124 0.000 0.750 31 E HN 0.497 nan 8.360 nan 0.000 0.448 32 F N 1.420 121.375 119.950 0.009 0.000 2.186 32 F HA -0.087 4.441 4.527 0.002 0.000 0.299 32 F C 2.060 177.824 175.800 -0.061 0.000 1.090 32 F CA 0.963 58.943 58.000 -0.033 0.000 1.307 32 F CB -0.440 38.529 39.000 -0.052 0.000 1.019 32 F HN 0.015 nan 8.300 nan 0.000 0.489 33 L N -0.182 120.973 121.223 -0.114 0.000 2.013 33 L HA -0.302 4.040 4.340 0.002 0.000 0.212 33 L C 2.563 179.309 176.870 -0.207 0.000 1.073 33 L CA 2.234 56.934 54.840 -0.233 0.000 0.753 33 L CB -1.349 40.618 42.059 -0.152 0.000 0.890 33 L HN 0.295 nan 8.230 nan 0.000 0.432 34 T N -3.896 110.596 114.554 -0.102 0.000 2.951 34 T HA -0.134 4.218 4.350 0.002 0.000 0.268 34 T C 1.568 176.218 174.700 -0.083 0.000 1.073 34 T CA 0.964 63.014 62.100 -0.083 0.000 1.134 34 T CB -0.230 68.618 68.868 -0.033 0.000 0.884 34 T HN 0.373 nan 8.240 nan 0.000 0.479 35 E N 1.028 121.186 120.200 -0.071 0.000 2.106 35 E HA 0.034 4.386 4.350 0.002 0.000 0.192 35 E C 2.149 178.673 176.600 -0.125 0.000 0.984 35 E CA 0.866 57.233 56.400 -0.054 0.000 0.806 35 E CB -0.322 29.405 29.700 0.045 0.000 0.750 35 E HN 0.478 nan 8.360 nan 0.000 0.458 36 L N 0.373 121.432 121.223 -0.273 0.000 2.056 36 L HA -0.173 4.168 4.340 0.002 0.000 0.207 36 L C 2.459 179.220 176.870 -0.181 0.000 1.078 36 L CA 0.695 55.363 54.840 -0.287 0.000 0.749 36 L CB -0.381 41.384 42.059 -0.489 0.000 0.901 36 L HN 0.045 nan 8.230 nan 0.000 0.433 37 V N 0.010 119.821 119.914 -0.172 0.000 2.295 37 V HA -0.293 3.828 4.120 0.002 0.000 0.246 37 V C 2.404 178.441 176.094 -0.095 0.000 1.049 37 V CA 1.523 63.745 62.300 -0.130 0.000 1.024 37 V CB -0.338 31.408 31.823 -0.128 0.000 0.648 37 V HN 0.285 nan 8.190 nan 0.000 0.447 38 I N -0.009 120.513 120.570 -0.080 0.000 2.252 38 I HA -0.154 4.017 4.170 0.002 0.000 0.245 38 I C 2.569 178.654 176.117 -0.052 0.000 1.102 38 I CA 1.535 62.801 61.300 -0.056 0.000 1.385 38 I CB -1.319 36.657 38.000 -0.040 0.000 1.064 38 I HN 0.295 nan 8.210 nan 0.000 0.414 39 S N 1.109 116.774 115.700 -0.059 0.000 2.368 39 S HA -0.163 4.308 4.470 0.002 0.000 0.225 39 S C 2.004 176.564 174.600 -0.066 0.000 1.030 39 S CA 1.123 59.289 58.200 -0.056 0.000 0.999 39 S CB -0.468 62.704 63.200 -0.048 0.000 0.844 39 S HN 0.368 nan 8.310 nan 0.000 0.459 40 L N 1.886 123.067 121.223 -0.070 0.000 2.046 40 L HA -0.061 4.280 4.340 0.002 0.000 0.208 40 L C 2.054 178.892 176.870 -0.053 0.000 1.077 40 L CA 1.779 56.579 54.840 -0.066 0.000 0.747 40 L CB -0.503 41.511 42.059 -0.075 0.000 0.896 40 L HN 0.213 nan 8.230 nan 0.000 0.432 41 E N -0.551 119.618 120.200 -0.052 0.000 2.153 41 E HA -0.236 4.116 4.350 0.002 0.000 0.194 41 E C 2.122 178.710 176.600 -0.020 0.000 0.988 41 E CA 1.303 57.681 56.400 -0.037 0.000 0.811 41 E CB -0.032 29.644 29.700 -0.040 0.000 0.746 41 E HN 0.485 nan 8.360 nan 0.000 0.466 42 K N 0.258 120.644 120.400 -0.024 0.000 2.097 42 K HA -0.083 4.239 4.320 0.002 0.000 0.205 42 K C 2.057 178.662 176.600 0.008 0.000 1.050 42 K CA 0.798 57.080 56.287 -0.008 0.000 0.938 42 K CB 0.018 32.507 32.500 -0.018 0.000 0.718 42 K HN 0.098 nan 8.250 nan 0.000 0.442 43 L N 0.828 122.036 121.223 -0.024 0.000 2.156 43 L HA -0.131 4.210 4.340 0.002 0.000 0.208 43 L C 2.091 179.002 176.870 0.068 0.000 1.095 43 L CA 1.097 55.931 54.840 -0.009 0.000 0.770 43 L CB -0.229 41.763 42.059 -0.113 0.000 0.914 43 L HN 0.185 nan 8.230 nan 0.000 0.439 44 E N 0.140 120.356 120.200 0.027 0.000 2.085 44 E HA -0.213 4.139 4.350 0.002 0.000 0.194 44 E C 1.732 178.359 176.600 0.044 0.000 0.994 44 E CA 1.274 57.693 56.400 0.031 0.000 0.801 44 E CB -0.089 29.610 29.700 -0.000 0.000 0.743 44 E HN 0.440 nan 8.360 nan 0.000 0.453 45 N N 0.869 119.592 118.700 0.039 0.000 2.409 45 N HA -0.081 4.660 4.740 0.002 0.000 0.179 45 N C 0.161 175.704 175.510 0.056 0.000 1.032 45 N CA 0.542 53.612 53.050 0.034 0.000 0.898 45 N CB -0.030 38.469 38.487 0.020 0.000 0.971 45 N HN 0.080 nan 8.380 nan 0.000 0.441 46 D N 1.222 121.685 120.400 0.105 0.000 2.339 46 D HA 0.038 4.679 4.640 0.002 0.000 0.256 46 D C 0.639 177.000 176.300 0.100 0.000 1.214 46 D CA -0.095 53.990 54.000 0.142 0.000 0.877 46 D CB 0.763 41.751 40.800 0.313 0.000 1.111 46 D HN -0.203 nan 8.370 nan 0.000 0.478 47 K N 1.829 122.239 120.400 0.017 0.000 2.504 47 K HA 0.013 4.335 4.320 0.002 0.000 0.195 47 K C 1.541 178.082 176.600 -0.099 0.000 1.036 47 K CA 0.203 56.476 56.287 -0.023 0.000 0.984 47 K CB 0.119 32.603 32.500 -0.028 0.000 0.788 47 K HN 0.254 nan 8.250 nan 0.000 0.488 48 S N 0.266 115.837 115.700 -0.215 0.000 2.481 48 S HA 0.059 4.530 4.470 0.002 0.000 0.231 48 S C 0.160 174.339 174.600 -0.703 0.000 0.996 48 S CA 0.484 58.388 58.200 -0.494 0.000 0.942 48 S CB -0.031 62.723 63.200 -0.743 0.000 0.768 48 S HN 0.098 nan 8.310 nan 0.000 0.520 49 F N 0.643 120.592 119.950 -0.001 0.000 2.458 49 F HA 0.517 5.046 4.527 0.002 0.000 0.336 49 F C 1.161 176.962 175.800 0.001 0.000 1.114 49 F CA -0.848 57.151 58.000 -0.001 0.000 0.987 49 F CB 1.304 40.302 39.000 -0.004 0.000 1.130 49 F HN -0.259 nan 8.300 nan 0.000 0.458 50 R N 1.133 121.733 120.500 0.167 0.000 2.521 50 R HA 0.335 4.676 4.340 0.002 0.000 0.289 50 R C 0.259 176.617 176.300 0.097 0.000 0.936 50 R CA -0.220 55.944 56.100 0.106 0.000 1.089 50 R CB 1.389 31.729 30.300 0.067 0.000 1.348 50 R HN 0.791 nan 8.270 nan 0.000 0.536 51 G N 0.340 109.209 108.800 0.115 0.000 2.659 51 G HA2 0.540 4.502 3.960 0.002 0.000 0.296 51 G HA3 0.540 4.502 3.960 0.002 0.000 0.296 51 G C -1.405 173.524 174.900 0.050 0.000 1.369 51 G CA -0.271 44.868 45.100 0.064 0.000 0.937 51 G HN -0.089 nan 8.290 nan 0.000 0.485 52 V N 1.524 121.436 119.914 -0.003 0.000 2.686 52 V HA 0.462 4.584 4.120 0.002 0.000 0.306 52 V C -0.449 175.623 176.094 -0.037 0.000 1.065 52 V CA -0.602 61.680 62.300 -0.030 0.000 0.894 52 V CB 1.873 33.666 31.823 -0.049 0.000 1.004 52 V HN 0.698 nan 8.190 nan 0.000 0.424 53 I N 5.023 125.570 120.570 -0.038 0.000 2.331 53 I HA 0.419 4.591 4.170 0.002 0.000 0.292 53 I C -0.516 175.564 176.117 -0.062 0.000 0.998 53 I CA -0.319 60.959 61.300 -0.035 0.000 1.267 53 I CB 1.274 39.259 38.000 -0.024 0.000 1.386 53 I HN 0.335 nan 8.210 nan 0.000 0.476 54 L N 6.017 127.219 121.223 -0.035 0.000 2.295 54 L HA 0.639 4.981 4.340 0.002 0.000 0.285 54 L C 0.032 176.802 176.870 -0.167 0.000 1.035 54 L CA -0.129 54.635 54.840 -0.126 0.000 0.806 54 L CB 1.665 43.777 42.059 0.088 0.000 1.214 54 L HN 0.591 nan 8.230 nan 0.000 0.426 55 T N 0.691 114.900 114.554 -0.575 0.000 2.769 55 T HA 0.231 4.583 4.350 0.002 0.000 0.306 55 T C -1.176 173.084 174.700 -0.734 0.000 1.400 55 T CA -0.372 61.507 62.100 -0.368 0.000 1.007 55 T CB 2.057 70.856 68.868 -0.115 0.000 1.392 55 T HN 0.508 nan 8.240 nan 0.000 0.500 56 S N 0.819 116.331 115.700 -0.313 0.000 2.562 56 S HA 0.253 4.725 4.470 0.002 0.000 0.275 56 S C 0.886 175.423 174.600 -0.105 0.000 1.281 56 S CA -0.081 58.010 58.200 -0.182 0.000 1.045 56 S CB 1.080 64.279 63.200 -0.002 0.000 0.962 56 S HN 0.792 nan 8.310 nan 0.000 0.503 57 D N 2.755 123.116 120.400 -0.066 0.000 2.144 57 D HA -0.094 4.548 4.640 0.002 0.000 0.199 57 D C 0.851 177.143 176.300 -0.013 0.000 0.984 57 D CA 1.228 55.206 54.000 -0.036 0.000 0.834 57 D CB 0.178 40.969 40.800 -0.016 0.000 0.955 57 D HN 0.526 nan 8.370 nan 0.000 0.465 58 R N -0.055 120.443 120.500 -0.004 0.000 2.265 58 R HA 0.370 4.711 4.340 0.002 0.000 0.328 58 R C -2.549 173.762 176.300 0.017 0.000 0.969 58 R CA -1.908 54.197 56.100 0.010 0.000 0.832 58 R CB 1.482 31.786 30.300 0.007 0.000 1.139 58 R HN -0.046 nan 8.270 nan 0.000 0.457 59 P HA 0.191 nan 4.420 nan 0.000 0.272 59 P C 0.217 177.542 177.300 0.042 0.000 1.223 59 P CA 0.278 63.404 63.100 0.044 0.000 0.784 59 P CB 1.275 33.045 31.700 0.117 0.000 0.923 60 G N 0.004 108.766 108.800 -0.064 0.000 3.180 60 G HA2 -0.106 3.856 3.960 0.002 0.000 0.197 60 G HA3 -0.106 3.856 3.960 0.002 0.000 0.197 60 G C -0.693 174.123 174.900 -0.141 0.000 1.149 60 G CA -0.172 44.917 45.100 -0.017 0.000 0.847 60 G HN 0.540 nan 8.290 nan 0.000 0.469 61 V N 2.230 122.100 119.914 -0.073 0.000 2.525 61 V HA 0.583 4.705 4.120 0.002 0.000 0.299 61 V C 0.708 176.848 176.094 0.076 0.000 1.034 61 V CA -0.319 61.977 62.300 -0.008 0.000 0.863 61 V CB 1.383 33.228 31.823 0.037 0.000 0.999 61 V HN 0.395 nan 8.190 nan 0.000 0.423 62 F N 3.439 123.362 119.950 -0.045 0.000 2.074 62 F HA 0.178 4.707 4.527 0.003 0.000 0.293 62 F C 1.208 177.143 175.800 0.225 0.000 1.116 62 F CA 1.806 59.860 58.000 0.091 0.000 1.212 62 F CB 0.449 39.485 39.000 0.061 0.000 0.998 62 F HN 0.539 nan 8.300 nan 0.000 0.471 63 S N -1.436 114.429 115.700 0.277 0.000 2.543 63 S HA 0.580 5.051 4.470 0.002 0.000 0.273 63 S C 0.126 174.813 174.600 0.144 0.000 1.152 63 S CA -0.351 57.919 58.200 0.118 0.000 0.910 63 S CB 1.250 64.453 63.200 0.006 0.000 1.105 63 S HN 0.481 nan 8.310 nan 0.000 0.465 64 A N 2.849 125.729 122.820 0.100 0.000 2.209 64 A HA 0.560 4.882 4.320 0.002 0.000 0.212 64 A C 1.522 179.177 177.584 0.118 0.000 1.158 64 A CA 1.224 53.326 52.037 0.108 0.000 0.742 64 A CB -1.414 17.639 19.000 0.088 0.000 0.790 64 A HN 2.290 nan 8.150 nan 0.000 0.472 65 G N -1.231 107.638 108.800 0.114 0.000 2.508 65 G HA2 -0.153 3.809 3.960 0.002 0.000 0.220 65 G HA3 -0.153 3.809 3.960 0.002 0.000 0.220 65 G C -0.193 174.791 174.900 0.141 0.000 1.287 65 G CA -0.386 44.784 45.100 0.116 0.000 0.916 65 G HN 0.575 nan 8.290 nan 0.000 0.574 66 L N 1.009 122.332 121.223 0.167 0.000 2.483 66 L HA 0.243 4.584 4.340 0.002 0.000 0.275 66 L C 0.481 177.489 176.870 0.230 0.000 1.220 66 L CA -0.123 54.878 54.840 0.267 0.000 0.833 66 L CB 0.412 42.674 42.059 0.340 0.000 1.102 66 L HN 0.649 nan 8.230 nan 0.000 0.490 67 D N 2.511 123.059 120.400 0.245 0.000 2.365 67 D HA 0.132 4.774 4.640 0.002 0.000 0.237 67 D C 1.008 177.338 176.300 0.050 0.000 1.190 67 D CA -0.094 53.974 54.000 0.112 0.000 0.867 67 D CB 1.038 41.884 40.800 0.078 0.000 1.050 67 D HN 0.368 nan 8.370 nan 0.000 0.491 68 L N 2.794 124.067 121.223 0.084 0.000 2.265 68 L HA -0.160 4.181 4.340 0.002 0.000 0.215 68 L C 2.384 179.283 176.870 0.048 0.000 1.117 68 L CA 1.374 56.262 54.840 0.079 0.000 0.782 68 L CB -0.621 41.505 42.059 0.112 0.000 0.914 68 L HN 0.487 nan 8.230 nan 0.000 0.441 69 T N -4.073 110.497 114.554 0.027 0.000 3.035 69 T HA -0.076 4.276 4.350 0.002 0.000 0.268 69 T C 1.512 176.218 174.700 0.009 0.000 1.109 69 T CA 0.525 62.636 62.100 0.017 0.000 1.119 69 T CB -0.080 68.792 68.868 0.006 0.000 0.900 69 T HN 0.296 nan 8.240 nan 0.000 0.503 70 E N 0.643 120.815 120.200 -0.047 0.000 2.371 70 E HA 0.183 4.535 4.350 0.002 0.000 0.194 70 E C 1.499 178.203 176.600 0.174 0.000 1.012 70 E CA 0.596 56.962 56.400 -0.056 0.000 0.860 70 E CB -0.023 29.242 29.700 -0.725 0.000 0.811 70 E HN 0.610 nan 8.360 nan 0.000 0.502 71 M N -0.791 118.895 119.600 0.143 0.000 2.306 71 M HA 0.128 4.609 4.480 0.002 0.000 0.292 71 M C 0.126 176.476 176.300 0.084 0.000 1.018 71 M CA -0.083 55.298 55.300 0.135 0.000 1.007 71 M CB 1.504 34.164 32.600 0.100 0.000 1.510 71 M HN -0.124 nan 8.290 nan 0.000 0.537 72 C N 1.335 120.743 119.300 0.180 0.000 2.293 72 C HA 0.654 5.116 4.460 0.002 0.000 0.323 72 C C 1.387 176.470 174.990 0.155 0.000 1.240 72 C CA 0.059 59.151 59.018 0.123 0.000 1.497 72 C CB -0.400 27.376 27.740 0.060 0.000 2.171 72 C HN 0.905 nan 8.230 nan 0.000 0.465 73 G N 5.802 114.710 108.800 0.180 0.000 2.249 73 G HA2 -0.162 3.800 3.960 0.002 0.000 0.273 73 G HA3 -0.162 3.800 3.960 0.002 0.000 0.273 73 G C 0.037 174.947 174.900 0.017 0.000 1.036 73 G CA 0.109 45.262 45.100 0.088 0.000 0.824 73 G HN 0.713 nan 8.290 nan 0.000 0.504 74 R N -0.054 120.446 120.500 -0.000 0.000 2.797 74 R HA 0.734 5.076 4.340 0.002 0.000 0.251 74 R C 0.942 176.919 176.300 -0.540 0.000 1.107 74 R CA -0.102 55.835 56.100 -0.272 0.000 1.084 74 R CB 0.514 30.680 30.300 -0.223 0.000 1.205 74 R HN 0.638 nan 8.270 nan 0.000 0.515 75 S N 0.226 115.683 115.700 -0.405 0.000 2.603 75 S HA 0.183 4.655 4.470 0.002 0.000 0.268 75 S C -1.741 172.585 174.600 -0.456 0.000 1.317 75 S CA -0.946 57.069 58.200 -0.308 0.000 1.012 75 S CB 0.980 64.102 63.200 -0.130 0.000 0.926 75 S HN 0.266 nan 8.310 nan 0.000 0.539 76 P HA -0.015 nan 4.420 nan 0.000 0.218 76 P C 1.435 178.748 177.300 0.023 0.000 1.148 76 P CA 1.733 64.789 63.100 -0.073 0.000 0.822 76 P CB -0.280 31.431 31.700 0.019 0.000 0.784 77 A N -0.998 121.834 122.820 0.019 0.000 1.969 77 A HA -0.218 4.103 4.320 0.002 0.000 0.218 77 A C 2.236 179.883 177.584 0.106 0.000 1.169 77 A CA 1.691 53.773 52.037 0.074 0.000 0.635 77 A CB -1.755 17.280 19.000 0.058 0.000 0.810 77 A HN 0.188 nan 8.150 nan 0.000 0.445 78 H N -1.588 117.467 119.070 -0.024 0.000 2.353 78 H HA -0.178 4.379 4.556 0.002 0.000 0.300 78 H C 1.730 177.203 175.328 0.243 0.000 1.090 78 H CA 2.336 58.409 56.048 0.042 0.000 1.327 78 H CB -0.224 29.493 29.762 -0.074 0.000 1.383 78 H HN 0.518 nan 8.280 nan 0.000 0.508 79 Y N -0.052 120.412 120.300 0.273 0.000 2.181 79 Y HA -0.113 4.438 4.550 0.003 0.000 0.288 79 Y C 2.779 178.942 175.900 0.439 0.000 1.146 79 Y CA 0.912 59.248 58.100 0.392 0.000 1.164 79 Y CB -1.272 37.363 38.460 0.292 0.000 0.982 79 Y HN 0.382 nan 8.280 nan 0.000 0.515 80 A N 0.108 123.194 122.820 0.443 0.000 1.877 80 A HA -0.079 4.243 4.320 0.002 0.000 0.216 80 A C 2.683 180.425 177.584 0.263 0.000 1.186 80 A CA 1.807 54.058 52.037 0.357 0.000 0.620 80 A CB -1.418 17.726 19.000 0.240 0.000 0.822 80 A HN 0.446 nan 8.150 nan 0.000 0.443 81 G N -1.809 107.089 108.800 0.164 0.000 2.418 81 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 81 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 81 G C 1.546 176.494 174.900 0.080 0.000 1.158 81 G CA 1.253 46.400 45.100 0.079 0.000 0.771 81 G HN 0.530 nan 8.290 nan 0.000 0.545 82 Y N -0.023 120.257 120.300 -0.034 0.000 2.097 82 Y HA -0.161 4.391 4.550 0.002 0.000 0.282 82 Y C 2.521 178.445 175.900 0.039 0.000 1.152 82 Y CA 1.568 59.664 58.100 -0.008 0.000 1.136 82 Y CB -0.436 38.058 38.460 0.057 0.000 0.975 82 Y HN 0.332 nan 8.280 nan 0.000 0.498 83 W N 1.159 122.346 121.300 -0.189 0.000 2.388 83 W HA -0.227 4.434 4.660 0.002 0.000 0.294 83 W C 2.146 178.495 176.519 -0.282 0.000 1.212 83 W CA 1.780 58.864 57.345 -0.435 0.000 1.271 83 W CB -0.133 29.065 29.460 -0.437 0.000 1.126 83 W HN 0.106 nan 8.180 nan 0.000 0.535 84 K N 1.218 121.572 120.400 -0.077 0.000 2.103 84 K HA -0.165 4.156 4.320 0.002 0.000 0.207 84 K C 2.039 178.477 176.600 -0.270 0.000 1.048 84 K CA 2.214 58.409 56.287 -0.152 0.000 0.930 84 K CB -0.875 31.603 32.500 -0.036 0.000 0.716 84 K HN 0.044 nan 8.250 nan 0.000 0.444 85 A N -0.208 122.448 122.820 -0.273 0.000 1.930 85 A HA -0.055 4.267 4.320 0.002 0.000 0.217 85 A C 2.310 179.641 177.584 -0.421 0.000 1.175 85 A CA 1.574 53.437 52.037 -0.289 0.000 0.627 85 A CB -0.605 18.265 19.000 -0.216 0.000 0.815 85 A HN 0.107 nan 8.150 nan 0.000 0.443 86 V N 0.123 119.656 119.914 -0.636 0.000 2.295 86 V HA -0.341 3.780 4.120 0.002 0.000 0.246 86 V C 2.644 178.344 176.094 -0.657 0.000 1.049 86 V CA 2.311 64.190 62.300 -0.702 0.000 1.024 86 V CB -1.018 30.177 31.823 -1.047 0.000 0.648 86 V HN 0.649 nan 8.190 nan 0.000 0.447 87 Q N -0.352 118.940 119.800 -0.846 0.000 2.096 87 Q HA -0.302 4.039 4.340 0.002 0.000 0.204 87 Q C 2.315 178.026 176.000 -0.481 0.000 0.982 87 Q CA 2.057 57.357 55.803 -0.838 0.000 0.850 87 Q CB -0.239 28.064 28.738 -0.725 0.000 0.901 87 Q HN 0.644 nan 8.270 nan 0.000 0.422 88 E N 0.835 120.817 120.200 -0.362 0.000 2.085 88 E HA -0.201 4.150 4.350 0.002 0.000 0.194 88 E C 1.716 178.185 176.600 -0.218 0.000 0.994 88 E CA 0.783 57.036 56.400 -0.245 0.000 0.801 88 E CB -0.205 29.375 29.700 -0.200 0.000 0.743 88 E HN 0.237 nan 8.360 nan 0.000 0.453 89 L N -0.519 120.565 121.223 -0.232 0.000 2.046 89 L HA -0.055 4.287 4.340 0.002 0.000 0.208 89 L C 2.073 178.864 176.870 -0.132 0.000 1.077 89 L CA 2.052 56.781 54.840 -0.186 0.000 0.747 89 L CB -0.801 41.136 42.059 -0.203 0.000 0.896 89 L HN 0.421 nan 8.230 nan 0.000 0.432 90 W N -0.029 121.078 121.300 -0.321 0.000 2.355 90 W HA -0.222 4.439 4.660 0.002 0.000 0.309 90 W C 2.248 178.632 176.519 -0.225 0.000 1.206 90 W CA 2.157 59.337 57.345 -0.274 0.000 1.284 90 W CB -0.334 28.861 29.460 -0.443 0.000 1.145 90 W HN 0.124 nan 8.180 nan 0.000 0.502 91 L N 0.513 121.609 121.223 -0.212 0.000 2.042 91 L HA -0.264 4.078 4.340 0.002 0.000 0.210 91 L C 2.845 179.539 176.870 -0.293 0.000 1.076 91 L CA 1.383 56.033 54.840 -0.317 0.000 0.749 91 L CB -0.847 41.113 42.059 -0.166 0.000 0.893 91 L HN -0.080 nan 8.230 nan 0.000 0.432 92 R N -0.088 120.282 120.500 -0.217 0.000 2.075 92 R HA -0.046 4.296 4.340 0.002 0.000 0.232 92 R C 2.219 178.413 176.300 -0.177 0.000 1.126 92 R CA 1.152 57.149 56.100 -0.172 0.000 0.963 92 R CB -0.741 29.474 30.300 -0.141 0.000 0.858 92 R HN 0.375 nan 8.270 nan 0.000 0.435 93 L N -0.796 120.313 121.223 -0.191 0.000 2.027 93 L HA -0.178 4.163 4.340 0.002 0.000 0.206 93 L C 2.408 179.170 176.870 -0.180 0.000 1.074 93 L CA 1.209 55.956 54.840 -0.154 0.000 0.745 93 L CB -0.580 41.413 42.059 -0.110 0.000 0.898 93 L HN 0.067 nan 8.230 nan 0.000 0.433 94 Y N 0.936 120.931 120.300 -0.507 0.000 2.274 94 Y HA -0.217 4.334 4.550 0.002 0.000 0.290 94 Y C 2.158 177.838 175.900 -0.367 0.000 1.145 94 Y CA 1.426 59.193 58.100 -0.555 0.000 1.203 94 Y CB -0.065 37.738 38.460 -1.095 0.000 0.984 94 Y HN 0.258 nan 8.280 nan 0.000 0.533 95 Q N -0.672 118.955 119.800 -0.289 0.000 2.220 95 Q HA 0.121 4.463 4.340 0.002 0.000 0.205 95 Q C 0.464 176.361 176.000 -0.170 0.000 0.865 95 Q CA -0.112 55.547 55.803 -0.240 0.000 0.960 95 Q CB 0.527 29.153 28.738 -0.186 0.000 1.097 95 Q HN 0.111 nan 8.270 nan 0.000 0.493 96 S N 1.017 116.620 115.700 -0.161 0.000 2.549 96 S HA 0.026 4.497 4.470 0.002 0.000 0.286 96 S C 0.974 175.523 174.600 -0.086 0.000 1.314 96 S CA -0.314 57.821 58.200 -0.108 0.000 1.062 96 S CB 0.458 63.601 63.200 -0.096 0.000 0.865 96 S HN 0.286 nan 8.310 nan 0.000 0.498 97 N N 3.055 121.725 118.700 -0.051 0.000 2.457 97 N HA 0.090 4.832 4.740 0.002 0.000 0.180 97 N C 0.230 175.737 175.510 -0.004 0.000 1.050 97 N CA 0.331 53.367 53.050 -0.022 0.000 0.906 97 N CB -0.447 38.041 38.487 0.002 0.000 0.968 97 N HN 0.550 nan 8.380 nan 0.000 0.445 98 L N 0.699 121.915 121.223 -0.012 0.000 2.473 98 L HA 0.082 4.424 4.340 0.002 0.000 0.268 98 L C 0.358 177.219 176.870 -0.015 0.000 1.215 98 L CA -0.434 54.407 54.840 0.002 0.000 0.823 98 L CB 0.598 42.654 42.059 -0.005 0.000 1.099 98 L HN -0.222 nan 8.230 nan 0.000 0.483 99 V N 3.835 123.751 119.914 0.003 0.000 2.479 99 V HA 0.098 4.220 4.120 0.002 0.000 0.281 99 V C 0.289 176.318 176.094 -0.110 0.000 1.031 99 V CA 0.069 62.337 62.300 -0.054 0.000 1.038 99 V CB 0.415 32.244 31.823 0.010 0.000 0.981 99 V HN 0.392 nan 8.190 nan 0.000 0.478 100 L N 5.979 127.096 121.223 -0.177 0.000 2.333 100 L HA 0.648 4.990 4.340 0.002 0.000 0.280 100 L C -0.671 176.088 176.870 -0.186 0.000 1.004 100 L CA -0.640 54.119 54.840 -0.135 0.000 0.820 100 L CB 1.988 43.995 42.059 -0.087 0.000 1.247 100 L HN 0.350 nan 8.230 nan 0.000 0.416 101 V N 1.766 121.607 119.914 -0.122 0.000 2.487 101 V HA 0.341 4.463 4.120 0.002 0.000 0.298 101 V C -0.031 176.060 176.094 -0.006 0.000 1.028 101 V CA -0.458 61.789 62.300 -0.088 0.000 0.860 101 V CB 2.058 33.829 31.823 -0.087 0.000 0.991 101 V HN 0.756 nan 8.190 nan 0.000 0.427 102 S N 3.495 119.200 115.700 0.008 0.000 2.475 102 S HA 0.609 5.080 4.470 0.002 0.000 0.281 102 S C 0.337 174.936 174.600 -0.002 0.000 1.198 102 S CA -0.332 57.900 58.200 0.052 0.000 1.063 102 S CB 1.283 64.484 63.200 0.003 0.000 0.972 102 S HN 0.985 nan 8.310 nan 0.000 0.486 103 A N 4.726 127.576 122.820 0.050 0.000 2.621 103 A HA 0.467 4.789 4.320 0.002 0.000 0.329 103 A C 0.011 177.610 177.584 0.024 0.000 1.458 103 A CA -0.529 51.526 52.037 0.029 0.000 1.052 103 A CB -0.539 18.484 19.000 0.039 0.000 1.142 103 A HN 0.860 nan 8.150 nan 0.000 0.523 104 I N 3.528 124.017 120.570 -0.136 0.000 2.278 104 I HA 0.075 4.246 4.170 0.002 0.000 0.296 104 I C 0.512 176.584 176.117 -0.074 0.000 1.121 104 I CA -0.356 60.752 61.300 -0.320 0.000 1.267 104 I CB 0.266 37.947 38.000 -0.532 0.000 1.447 104 I HN 0.734 nan 8.210 nan 0.000 0.509 105 N N 5.341 124.054 118.700 0.022 0.000 2.380 105 N HA 0.332 5.074 4.740 0.002 0.000 0.255 105 N C -0.104 175.147 175.510 -0.431 0.000 1.158 105 N CA -0.335 52.708 53.050 -0.012 0.000 0.878 105 N CB 1.121 39.651 38.487 0.072 0.000 1.138 105 N HN 0.644 nan 8.380 nan 0.000 0.509 106 G N -1.344 107.008 108.800 -0.747 0.000 2.441 106 G HA2 0.573 4.534 3.960 0.002 0.000 0.294 106 G HA3 0.573 4.534 3.960 0.002 0.000 0.294 106 G C -1.571 173.011 174.900 -0.530 0.000 1.393 106 G CA -0.382 44.019 45.100 -1.165 0.000 0.796 106 G HN 0.352 nan 8.290 nan 0.000 0.494 107 A N -1.284 121.390 122.820 -0.244 0.000 2.520 107 A HA 0.441 4.762 4.320 0.002 0.000 0.235 107 A C 0.578 178.214 177.584 0.086 0.000 1.065 107 A CA 0.786 52.840 52.037 0.029 0.000 0.764 107 A CB 0.263 19.316 19.000 0.088 0.000 1.002 107 A HN 1.891 nan 8.150 nan 0.000 0.502 108 C N 5.447 124.807 119.300 0.101 0.000 3.517 108 C HA 0.480 4.942 4.460 0.002 0.000 0.202 108 C C -2.240 172.824 174.990 0.123 0.000 1.370 108 C CA -1.601 57.500 59.018 0.139 0.000 1.308 108 C CB -0.212 27.545 27.740 0.028 0.000 1.840 108 C HN 0.804 nan 8.230 nan 0.000 0.525 109 P HA 0.249 nan 4.420 nan 0.000 0.297 109 P C 0.917 178.275 177.300 0.097 0.000 1.303 109 P CA 0.482 63.642 63.100 0.100 0.000 0.753 109 P CB 0.677 32.440 31.700 0.105 0.000 1.281 110 A N 0.598 123.458 122.820 0.066 0.000 1.883 110 A HA -0.253 4.069 4.320 0.002 0.000 0.222 110 A C 2.454 180.076 177.584 0.064 0.000 1.339 110 A CA 3.190 55.254 52.037 0.045 0.000 0.692 110 A CB -2.313 16.694 19.000 0.012 0.000 0.845 110 A HN 0.661 nan 8.150 nan 0.000 0.467 111 G N -1.615 107.232 108.800 0.078 0.000 2.422 111 G HA2 0.102 4.063 3.960 0.002 0.000 0.218 111 G HA3 0.102 4.063 3.960 0.002 0.000 0.218 111 G C 1.477 176.440 174.900 0.106 0.000 1.140 111 G CA 1.318 46.465 45.100 0.079 0.000 0.775 111 G HN 0.914 nan 8.290 nan 0.000 0.545 112 G N -0.044 108.846 108.800 0.150 0.000 2.422 112 G HA2 -0.274 3.688 3.960 0.002 0.000 0.218 112 G HA3 -0.274 3.688 3.960 0.002 0.000 0.218 112 G C 1.900 176.968 174.900 0.280 0.000 1.146 112 G CA 1.240 46.498 45.100 0.263 0.000 0.769 112 G HN 0.466 nan 8.290 nan 0.000 0.547 113 C N 0.008 119.411 119.300 0.171 0.000 2.435 113 C HA 0.177 4.638 4.460 0.002 0.000 0.279 113 C C 2.769 177.837 174.990 0.131 0.000 1.321 113 C CA 0.620 59.712 59.018 0.123 0.000 1.752 113 C CB -1.126 26.668 27.740 0.090 0.000 1.959 113 C HN 0.473 nan 8.230 nan 0.000 0.500 114 L N 0.416 121.715 121.223 0.127 0.000 1.997 114 L HA -0.169 4.172 4.340 0.002 0.000 0.216 114 L C 2.491 179.482 176.870 0.202 0.000 1.074 114 L CA 2.332 57.270 54.840 0.163 0.000 0.763 114 L CB -0.416 41.726 42.059 0.138 0.000 0.890 114 L HN 0.262 nan 8.230 nan 0.000 0.434 115 V N 0.025 120.054 119.914 0.191 0.000 2.261 115 V HA -0.291 3.831 4.120 0.002 0.000 0.246 115 V C 2.795 179.035 176.094 0.243 0.000 1.047 115 V CA 1.777 64.203 62.300 0.210 0.000 1.015 115 V CB -1.170 30.791 31.823 0.230 0.000 0.642 115 V HN 0.626 nan 8.190 nan 0.000 0.446 116 A N -0.251 122.723 122.820 0.257 0.000 1.902 116 A HA -0.155 4.166 4.320 0.002 0.000 0.217 116 A C 2.182 179.814 177.584 0.080 0.000 1.181 116 A CA 1.784 53.889 52.037 0.114 0.000 0.623 116 A CB -0.595 18.374 19.000 -0.052 0.000 0.818 116 A HN 0.516 nan 8.150 nan 0.000 0.443 117 L N 0.097 121.385 121.223 0.109 0.000 2.275 117 L HA -0.110 4.231 4.340 0.002 0.000 0.215 117 L C 2.630 179.612 176.870 0.187 0.000 1.119 117 L CA 1.535 56.449 54.840 0.124 0.000 0.790 117 L CB -0.611 41.527 42.059 0.132 0.000 0.919 117 L HN 0.661 nan 8.230 nan 0.000 0.443 118 T N -4.417 110.249 114.554 0.186 0.000 3.088 118 T HA 0.039 4.391 4.350 0.002 0.000 0.259 118 T C 0.948 175.708 174.700 0.100 0.000 1.122 118 T CA -0.298 61.936 62.100 0.223 0.000 1.095 118 T CB -0.639 68.287 68.868 0.097 0.000 0.930 118 T HN 0.141 nan 8.240 nan 0.000 0.508 119 C N 2.490 121.823 119.300 0.054 0.000 2.639 119 C HA 0.241 4.703 4.460 0.002 0.000 0.360 119 C C 1.805 176.750 174.990 -0.076 0.000 1.351 119 C CA -0.563 58.438 59.018 -0.027 0.000 2.408 119 C CB 0.561 28.292 27.740 -0.016 0.000 2.517 119 C HN 0.508 nan 8.230 nan 0.000 0.696 120 D N -1.120 119.160 120.400 -0.199 0.000 2.289 120 D HA 0.072 4.714 4.640 0.002 0.000 0.207 120 D C -0.335 175.823 176.300 -0.237 0.000 0.966 120 D CA 1.397 55.204 54.000 -0.322 0.000 0.868 120 D CB 0.203 40.563 40.800 -0.734 0.000 0.943 120 D HN 0.627 nan 8.370 nan 0.000 0.514 121 Y N -0.239 119.850 120.300 -0.352 0.000 2.521 121 Y HA 0.319 4.870 4.550 0.002 0.000 0.332 121 Y C -1.222 174.595 175.900 -0.139 0.000 1.121 121 Y CA -0.950 57.020 58.100 -0.216 0.000 1.037 121 Y CB 1.312 39.575 38.460 -0.328 0.000 1.330 121 Y HN -0.407 nan 8.280 nan 0.000 0.452 122 R N 5.820 126.041 120.500 -0.465 0.000 2.476 122 R HA 0.689 5.031 4.340 0.002 0.000 0.305 122 R C -1.665 174.428 176.300 -0.345 0.000 0.965 122 R CA -0.662 55.252 56.100 -0.310 0.000 0.867 122 R CB 1.767 31.920 30.300 -0.245 0.000 1.176 122 R HN 0.557 nan 8.270 nan 0.000 0.447 123 I N 3.871 124.338 120.570 -0.171 0.000 2.406 123 I HA 0.311 4.482 4.170 0.002 0.000 0.290 123 I C -1.023 175.047 176.117 -0.078 0.000 0.999 123 I CA -0.953 60.292 61.300 -0.092 0.000 1.124 123 I CB 1.789 39.804 38.000 0.025 0.000 1.289 123 I HN 0.287 nan 8.210 nan 0.000 0.441 124 L N 6.675 127.866 121.223 -0.054 0.000 2.313 124 L HA 0.770 5.111 4.340 0.002 0.000 0.283 124 L C 0.114 177.014 176.870 0.051 0.000 1.013 124 L CA -0.283 54.548 54.840 -0.015 0.000 0.816 124 L CB 1.446 43.491 42.059 -0.022 0.000 1.236 124 L HN 0.692 nan 8.230 nan 0.000 0.419 125 A N 2.918 125.813 122.820 0.126 0.000 2.477 125 A HA 0.175 4.497 4.320 0.002 0.000 0.246 125 A C 0.029 177.667 177.584 0.090 0.000 1.078 125 A CA -0.168 51.961 52.037 0.153 0.000 0.770 125 A CB -0.126 19.055 19.000 0.302 0.000 1.011 125 A HN 0.747 nan 8.150 nan 0.000 0.494 126 D N 1.897 122.301 120.400 0.005 0.000 2.608 126 D HA 0.075 4.717 4.640 0.002 0.000 0.224 126 D C -0.498 175.716 176.300 -0.144 0.000 1.123 126 D CA 0.302 54.276 54.000 -0.043 0.000 1.030 126 D CB -0.371 40.414 40.800 -0.025 0.000 1.093 126 D HN 0.478 nan 8.370 nan 0.000 0.497 127 N N 2.461 120.990 118.700 -0.285 0.000 2.354 127 N HA 0.231 4.972 4.740 0.002 0.000 0.287 127 N C -2.088 173.252 175.510 -0.284 0.000 1.016 127 N CA -1.881 50.883 53.050 -0.476 0.000 0.871 127 N CB 2.529 40.268 38.487 -1.247 0.000 1.299 127 N HN -0.021 nan 8.380 nan 0.000 0.482 128 P HA -0.051 nan 4.420 nan 0.000 0.225 128 P C 0.479 177.773 177.300 -0.011 0.000 1.148 128 P CA 0.911 63.977 63.100 -0.056 0.000 0.779 128 P CB 0.509 32.185 31.700 -0.039 0.000 0.780 129 R N -1.775 118.710 120.500 -0.025 0.000 2.310 129 R HA 0.053 4.394 4.340 0.002 0.000 0.202 129 R C 0.420 176.903 176.300 0.304 0.000 0.933 129 R CA 0.266 56.434 56.100 0.115 0.000 1.054 129 R CB -0.319 30.062 30.300 0.135 0.000 0.985 129 R HN 0.166 nan 8.270 nan 0.000 0.489 130 Y N 0.880 121.204 120.300 0.040 0.000 2.724 130 Y HA 0.139 4.691 4.550 0.003 0.000 0.332 130 Y C 0.432 176.358 175.900 0.043 0.000 1.276 130 Y CA -2.248 55.879 58.100 0.044 0.000 1.597 130 Y CB -0.955 37.526 38.460 0.034 0.000 1.584 130 Y HN 0.102 nan 8.280 nan 0.000 0.478 131 C N 1.605 121.025 119.300 0.199 0.000 2.401 131 C HA 0.822 5.283 4.460 0.002 0.000 0.365 131 C C 0.341 175.405 174.990 0.124 0.000 1.250 131 C CA -1.347 57.756 59.018 0.142 0.000 2.131 131 C CB 0.383 28.185 27.740 0.103 0.000 2.445 131 C HN 0.737 nan 8.230 nan 0.000 0.550 132 I N 2.795 123.452 120.570 0.145 0.000 2.498 132 I HA 0.810 4.981 4.170 0.002 0.000 0.290 132 I C 0.100 176.338 176.117 0.202 0.000 1.032 132 I CA 0.412 61.791 61.300 0.131 0.000 1.073 132 I CB 1.733 39.780 38.000 0.078 0.000 1.251 132 I HN 1.194 nan 8.210 nan 0.000 0.426 133 G N 6.342 115.226 108.800 0.140 0.000 2.322 133 G HA2 0.268 4.229 3.960 0.002 0.000 0.295 133 G HA3 0.268 4.229 3.960 0.002 0.000 0.295 133 G C -1.957 172.985 174.900 0.070 0.000 1.369 133 G CA -0.899 44.292 45.100 0.152 0.000 0.821 133 G HN 0.532 nan 8.290 nan 0.000 0.536 134 L N 2.286 123.537 121.223 0.046 0.000 2.314 134 L HA 0.279 4.621 4.340 0.002 0.000 0.275 134 L C 0.557 177.409 176.870 -0.030 0.000 1.068 134 L CA -0.840 54.000 54.840 0.001 0.000 0.894 134 L CB 0.783 42.833 42.059 -0.014 0.000 1.275 134 L HN 0.674 nan 8.230 nan 0.000 0.432 135 N N 0.796 119.479 118.700 -0.028 0.000 2.295 135 N HA -0.052 4.689 4.740 0.002 0.000 0.221 135 N C 0.776 176.246 175.510 -0.066 0.000 1.129 135 N CA -0.196 52.828 53.050 -0.044 0.000 0.836 135 N CB 0.374 38.851 38.487 -0.017 0.000 1.040 135 N HN 0.382 nan 8.380 nan 0.000 0.494 136 E N 0.597 120.755 120.200 -0.071 0.000 2.086 136 E HA -0.218 4.133 4.350 0.002 0.000 0.200 136 E C 1.747 178.296 176.600 -0.085 0.000 1.012 136 E CA 2.727 59.076 56.400 -0.085 0.000 0.812 136 E CB -0.451 29.203 29.700 -0.076 0.000 0.743 136 E HN 0.689 nan 8.360 nan 0.000 0.453 137 T N -1.110 113.405 114.554 -0.065 0.000 2.881 137 T HA -0.153 4.198 4.350 0.002 0.000 0.270 137 T C 1.607 176.279 174.700 -0.047 0.000 1.068 137 T CA 0.791 62.863 62.100 -0.047 0.000 1.131 137 T CB -0.088 68.756 68.868 -0.040 0.000 0.871 137 T HN -0.003 nan 8.240 nan 0.000 0.479 138 Q N 0.468 120.236 119.800 -0.053 0.000 2.364 138 Q HA 0.144 4.485 4.340 0.002 0.000 0.207 138 Q C 1.711 177.677 176.000 -0.056 0.000 0.970 138 Q CA 0.700 56.492 55.803 -0.019 0.000 0.888 138 Q CB -0.292 28.460 28.738 0.022 0.000 0.951 138 Q HN 0.487 nan 8.270 nan 0.000 0.469 139 L N -1.002 120.097 121.223 -0.206 0.000 2.592 139 L HA 0.185 4.526 4.340 0.002 0.000 0.227 139 L C 1.209 177.990 176.870 -0.148 0.000 1.127 139 L CA 0.803 55.431 54.840 -0.353 0.000 0.884 139 L CB 0.031 41.734 42.059 -0.592 0.000 1.065 139 L HN 0.273 nan 8.230 nan 0.000 0.457 140 G N 0.304 109.061 108.800 -0.073 0.000 2.143 140 G HA2 -0.262 3.700 3.960 0.002 0.000 0.248 140 G HA3 -0.262 3.700 3.960 0.002 0.000 0.248 140 G C 0.406 175.317 174.900 0.018 0.000 0.991 140 G CA 0.672 45.754 45.100 -0.031 0.000 0.689 140 G HN 0.437 nan 8.290 nan 0.000 0.522 141 I N -2.241 118.350 120.570 0.036 0.000 3.522 141 I HA 0.941 5.113 4.170 0.002 0.000 0.292 141 I C 0.295 176.444 176.117 0.054 0.000 1.147 141 I CA -2.022 59.388 61.300 0.182 0.000 1.032 141 I CB 2.000 40.101 38.000 0.168 0.000 1.337 141 I HN 0.277 nan 8.210 nan 0.000 0.496 142 I N -0.549 119.995 120.570 -0.043 0.000 2.969 142 I HA 0.835 5.006 4.170 0.002 0.000 0.307 142 I C -0.189 175.809 176.117 -0.198 0.000 1.149 142 I CA -0.999 60.206 61.300 -0.157 0.000 1.008 142 I CB 1.990 39.845 38.000 -0.242 0.000 1.232 142 I HN 0.771 nan 8.210 nan 0.000 0.435 143 A N 4.342 127.041 122.820 -0.201 0.000 2.462 143 A HA 0.600 4.921 4.320 0.002 0.000 0.243 143 A C -2.244 175.113 177.584 -0.379 0.000 1.076 143 A CA -1.046 50.828 52.037 -0.272 0.000 0.773 143 A CB -0.774 18.075 19.000 -0.252 0.000 1.010 143 A HN 0.659 nan 8.150 nan 0.000 0.493 144 P HA 0.082 nan 4.420 nan 0.000 0.270 144 P C 0.670 177.503 177.300 -0.779 0.000 1.223 144 P CA -0.208 62.444 63.100 -0.747 0.000 0.785 144 P CB 0.194 31.122 31.700 -1.288 0.000 0.923 145 F N 0.969 120.632 119.950 -0.479 0.000 2.161 145 F HA -0.148 4.381 4.527 0.002 0.000 0.300 145 F C 2.040 177.670 175.800 -0.283 0.000 1.089 145 F CA 0.673 58.508 58.000 -0.276 0.000 1.282 145 F CB -1.711 37.227 39.000 -0.104 0.000 1.010 145 F HN 0.364 nan 8.300 nan 0.000 0.485 146 W N 0.466 121.179 121.300 -0.978 0.000 2.467 146 W HA 0.042 4.703 4.660 0.002 0.000 0.275 146 W C 1.652 177.693 176.519 -0.797 0.000 1.239 146 W CA 0.321 57.089 57.345 -0.962 0.000 1.266 146 W CB -1.256 27.252 29.460 -1.587 0.000 1.112 146 W HN 0.213 nan 8.180 nan 0.000 0.576 147 L N 2.151 122.815 121.223 -0.933 0.000 2.131 147 L HA -0.052 4.289 4.340 0.002 0.000 0.206 147 L C 2.744 179.433 176.870 -0.301 0.000 1.087 147 L CA 1.843 56.322 54.840 -0.600 0.000 0.767 147 L CB -0.935 40.660 42.059 -0.773 0.000 0.917 147 L HN -0.233 nan 8.230 nan 0.000 0.441 148 K N -0.045 120.175 120.400 -0.301 0.000 2.044 148 K HA -0.231 4.090 4.320 0.002 0.000 0.210 148 K C 1.566 178.131 176.600 -0.058 0.000 1.049 148 K CA 2.131 58.330 56.287 -0.146 0.000 0.927 148 K CB -0.447 31.979 32.500 -0.123 0.000 0.713 148 K HN 0.376 nan 8.250 nan 0.000 0.443 149 D N 0.119 120.506 120.400 -0.021 0.000 2.144 149 D HA -0.096 4.546 4.640 0.002 0.000 0.199 149 D C 1.800 178.155 176.300 0.091 0.000 0.984 149 D CA 1.443 55.488 54.000 0.076 0.000 0.834 149 D CB -0.373 40.521 40.800 0.157 0.000 0.955 149 D HN 0.318 nan 8.370 nan 0.000 0.465 150 T N 1.218 115.805 114.554 0.054 0.000 2.746 150 T HA -0.133 4.219 4.350 0.002 0.000 0.267 150 T C 1.937 176.693 174.700 0.093 0.000 1.039 150 T CA 0.492 62.645 62.100 0.089 0.000 1.142 150 T CB -0.277 68.652 68.868 0.102 0.000 0.866 150 T HN 0.040 nan 8.240 nan 0.000 0.444 151 L N 1.295 122.541 121.223 0.039 0.000 2.056 151 L HA 0.017 4.358 4.340 0.002 0.000 0.207 151 L C 2.451 179.344 176.870 0.039 0.000 1.078 151 L CA 1.857 56.718 54.840 0.034 0.000 0.749 151 L CB -0.569 41.492 42.059 0.004 0.000 0.901 151 L HN 0.249 nan 8.230 nan 0.000 0.433 152 E N -0.819 119.404 120.200 0.037 0.000 2.153 152 E HA -0.239 4.112 4.350 0.002 0.000 0.194 152 E C 1.594 178.245 176.600 0.085 0.000 0.988 152 E CA 1.182 57.612 56.400 0.050 0.000 0.811 152 E CB -0.017 29.719 29.700 0.059 0.000 0.746 152 E HN 0.508 nan 8.360 nan 0.000 0.466 153 N N -0.510 118.258 118.700 0.114 0.000 2.512 153 N HA -0.058 4.683 4.740 0.002 0.000 0.183 153 N C 1.049 176.631 175.510 0.120 0.000 1.073 153 N CA 1.179 54.314 53.050 0.141 0.000 0.911 153 N CB 0.077 38.694 38.487 0.217 0.000 0.964 153 N HN 0.158 nan 8.380 nan 0.000 0.447 154 T N -0.174 114.435 114.554 0.092 0.000 3.046 154 T HA 0.186 4.537 4.350 0.002 0.000 0.242 154 T C 1.657 176.372 174.700 0.026 0.000 1.018 154 T CA 0.296 62.434 62.100 0.063 0.000 1.131 154 T CB 0.414 69.314 68.868 0.053 0.000 0.904 154 T HN 0.356 nan 8.240 nan 0.000 0.459 155 I N -1.663 118.916 120.570 0.016 0.000 4.240 155 I HA 0.620 4.792 4.170 0.002 0.000 0.331 155 I C 0.699 176.823 176.117 0.012 0.000 1.381 155 I CA -0.452 60.841 61.300 -0.011 0.000 1.136 155 I CB 0.247 38.214 38.000 -0.055 0.000 1.137 155 I HN 0.256 nan 8.210 nan 0.000 0.411 156 G N 1.811 110.636 108.800 0.040 0.000 2.746 156 G HA2 -0.310 3.651 3.960 0.002 0.000 0.685 156 G HA3 -0.310 3.651 3.960 0.002 0.000 0.685 156 G C 0.126 175.071 174.900 0.076 0.000 1.350 156 G CA 0.430 45.571 45.100 0.068 0.000 0.837 156 G HN 0.604 nan 8.290 nan 0.000 0.564 157 H N 0.427 119.515 119.070 0.030 0.000 2.293 157 H HA -0.024 4.534 4.556 0.002 0.000 0.300 157 H C 2.701 178.045 175.328 0.028 0.000 1.082 157 H CA 2.411 58.477 56.048 0.029 0.000 1.308 157 H CB 0.070 29.848 29.762 0.027 0.000 1.375 157 H HN 0.478 nan 8.280 nan 0.000 0.495 158 R N 0.652 121.250 120.500 0.164 0.000 2.073 158 R HA -0.098 4.244 4.340 0.002 0.000 0.234 158 R C 2.309 178.627 176.300 0.029 0.000 1.134 158 R CA 1.439 57.604 56.100 0.108 0.000 0.952 158 R CB -0.814 29.549 30.300 0.105 0.000 0.850 158 R HN 0.473 nan 8.270 nan 0.000 0.433 159 A N 0.530 123.368 122.820 0.029 0.000 1.930 159 A HA -0.020 4.302 4.320 0.002 0.000 0.217 159 A C 2.371 179.972 177.584 0.029 0.000 1.175 159 A CA 1.620 53.678 52.037 0.035 0.000 0.627 159 A CB -0.594 18.414 19.000 0.013 0.000 0.815 159 A HN 0.483 nan 8.150 nan 0.000 0.443 160 A N -0.170 122.635 122.820 -0.025 0.000 1.902 160 A HA -0.191 4.130 4.320 0.002 0.000 0.217 160 A C 1.919 179.449 177.584 -0.089 0.000 1.181 160 A CA 1.648 53.653 52.037 -0.052 0.000 0.623 160 A CB -0.533 18.405 19.000 -0.103 0.000 0.818 160 A HN 0.626 nan 8.150 nan 0.000 0.443 161 E N -0.884 119.221 120.200 -0.158 0.000 2.049 161 E HA -0.263 4.089 4.350 0.002 0.000 0.198 161 E C 2.363 178.938 176.600 -0.041 0.000 1.007 161 E CA 1.584 57.909 56.400 -0.125 0.000 0.809 161 E CB -0.183 29.456 29.700 -0.101 0.000 0.749 161 E HN 0.629 nan 8.360 nan 0.000 0.450 162 R N 0.361 120.860 120.500 -0.002 0.000 2.066 162 R HA -0.096 4.245 4.340 0.002 0.000 0.232 162 R C 2.293 178.607 176.300 0.023 0.000 1.131 162 R CA 1.250 57.364 56.100 0.023 0.000 0.955 162 R CB -0.203 30.130 30.300 0.055 0.000 0.851 162 R HN 0.125 nan 8.270 nan 0.000 0.432 163 A N 1.001 123.867 122.820 0.077 0.000 1.902 163 A HA -0.139 4.183 4.320 0.002 0.000 0.217 163 A C 2.173 179.753 177.584 -0.005 0.000 1.181 163 A CA 1.285 53.374 52.037 0.087 0.000 0.623 163 A CB -0.530 18.638 19.000 0.280 0.000 0.818 163 A HN 0.353 nan 8.150 nan 0.000 0.443 164 L N -1.203 120.012 121.223 -0.013 0.000 2.044 164 L HA -0.194 4.148 4.340 0.002 0.000 0.205 164 L C 2.930 179.770 176.870 -0.050 0.000 1.075 164 L CA 1.386 56.200 54.840 -0.044 0.000 0.747 164 L CB -0.524 41.497 42.059 -0.063 0.000 0.903 164 L HN 0.460 nan 8.230 nan 0.000 0.435 165 Q N -0.133 119.641 119.800 -0.043 0.000 2.050 165 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 165 Q C 2.216 178.191 176.000 -0.041 0.000 0.980 165 Q CA 1.312 57.092 55.803 -0.038 0.000 0.840 165 Q CB -0.095 28.627 28.738 -0.027 0.000 0.898 165 Q HN 0.481 nan 8.270 nan 0.000 0.424 166 L N -0.351 120.843 121.223 -0.047 0.000 2.552 166 L HA 0.061 4.402 4.340 0.002 0.000 0.227 166 L C 0.942 177.764 176.870 -0.080 0.000 1.146 166 L CA 0.270 55.074 54.840 -0.060 0.000 0.858 166 L CB -0.343 41.673 42.059 -0.071 0.000 0.969 166 L HN 0.423 nan 8.230 nan 0.000 0.451 167 G N 1.332 110.083 108.800 -0.082 0.000 2.356 167 G HA2 -0.294 3.667 3.960 0.002 0.000 0.296 167 G HA3 -0.294 3.667 3.960 0.002 0.000 0.296 167 G C 0.173 174.992 174.900 -0.135 0.000 1.022 167 G CA -0.086 44.962 45.100 -0.087 0.000 0.961 167 G HN 0.260 nan 8.290 nan 0.000 0.510 168 L N -0.689 120.391 121.223 -0.239 0.000 2.453 168 L HA 0.321 4.662 4.340 0.002 0.000 0.272 168 L C 1.095 177.703 176.870 -0.436 0.000 1.182 168 L CA -0.199 54.376 54.840 -0.443 0.000 0.858 168 L CB 0.726 42.256 42.059 -0.881 0.000 1.120 168 L HN 0.123 nan 8.230 nan 0.000 0.474 169 L N 4.417 125.451 121.223 -0.315 0.000 2.283 169 L HA 0.350 4.691 4.340 0.002 0.000 0.281 169 L C -0.569 176.204 176.870 -0.161 0.000 1.033 169 L CA -0.394 54.353 54.840 -0.155 0.000 0.848 169 L CB 0.444 42.482 42.059 -0.035 0.000 1.226 169 L HN 0.366 nan 8.230 nan 0.000 0.429 170 F N 4.478 124.440 119.950 0.019 0.000 2.472 170 F HA 0.269 4.797 4.527 0.002 0.000 0.364 170 F C -1.695 174.118 175.800 0.023 0.000 1.090 170 F CA -1.942 56.067 58.000 0.015 0.000 1.188 170 F CB 0.093 39.097 39.000 0.006 0.000 1.105 170 F HN 0.280 nan 8.300 nan 0.000 0.536 171 P HA 0.086 nan 4.420 nan 0.000 0.273 171 P C -2.077 175.296 177.300 0.121 0.000 1.250 171 P CA -1.140 62.035 63.100 0.124 0.000 0.793 171 P CB 0.285 32.033 31.700 0.080 0.000 1.011 172 P HA -0.245 nan 4.420 nan 0.000 0.215 172 P C 1.323 178.643 177.300 0.033 0.000 1.157 172 P CA 2.318 65.450 63.100 0.052 0.000 0.874 172 P CB -0.511 31.208 31.700 0.031 0.000 0.790 173 A N -0.377 122.463 122.820 0.033 0.000 1.902 173 A HA -0.239 4.082 4.320 0.002 0.000 0.217 173 A C 2.106 179.704 177.584 0.024 0.000 1.181 173 A CA 1.958 54.008 52.037 0.021 0.000 0.623 173 A CB -1.316 17.697 19.000 0.022 0.000 0.818 173 A HN 0.135 nan 8.150 nan 0.000 0.443 174 E N -0.002 120.238 120.200 0.066 0.000 2.150 174 E HA 0.039 4.390 4.350 0.002 0.000 0.193 174 E C 2.196 178.780 176.600 -0.027 0.000 0.985 174 E CA 1.119 57.575 56.400 0.094 0.000 0.814 174 E CB -0.414 29.434 29.700 0.248 0.000 0.752 174 E HN 0.587 nan 8.360 nan 0.000 0.466 175 A N 0.663 123.477 122.820 -0.009 0.000 1.877 175 A HA -0.167 4.155 4.320 0.002 0.000 0.216 175 A C 2.151 179.620 177.584 -0.191 0.000 1.186 175 A CA 1.284 53.226 52.037 -0.159 0.000 0.620 175 A CB -0.655 18.336 19.000 -0.015 0.000 0.822 175 A HN 0.276 nan 8.150 nan 0.000 0.443 176 L N -0.268 120.895 121.223 -0.100 0.000 2.056 176 L HA -0.182 4.160 4.340 0.002 0.000 0.207 176 L C 2.597 179.408 176.870 -0.098 0.000 1.078 176 L CA 2.575 57.361 54.840 -0.091 0.000 0.749 176 L CB -0.614 41.416 42.059 -0.049 0.000 0.901 176 L HN 0.621 nan 8.230 nan 0.000 0.433 177 Q N -1.384 118.364 119.800 -0.086 0.000 2.124 177 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 177 Q C 2.177 178.111 176.000 -0.110 0.000 0.977 177 Q CA 2.007 57.767 55.803 -0.071 0.000 0.850 177 Q CB -0.128 28.588 28.738 -0.036 0.000 0.901 177 Q HN 0.428 nan 8.270 nan 0.000 0.429 178 V N -0.659 119.127 119.914 -0.213 0.000 2.951 178 V HA 0.092 4.213 4.120 0.002 0.000 0.255 178 V C 1.120 177.078 176.094 -0.227 0.000 1.088 178 V CA 1.594 63.730 62.300 -0.274 0.000 1.109 178 V CB 0.141 31.610 31.823 -0.591 0.000 0.724 178 V HN 0.723 nan 8.190 nan 0.000 0.471 179 G N -0.183 108.492 108.800 -0.208 0.000 2.159 179 G HA2 -0.253 3.709 3.960 0.002 0.000 0.227 179 G HA3 -0.253 3.709 3.960 0.002 0.000 0.227 179 G C 0.764 175.572 174.900 -0.153 0.000 0.986 179 G CA 0.341 45.356 45.100 -0.140 0.000 0.651 179 G HN 0.487 nan 8.290 nan 0.000 0.523 180 I N 0.577 121.015 120.570 -0.220 0.000 2.761 180 I HA 0.217 4.388 4.170 0.002 0.000 0.261 180 I C 1.303 177.337 176.117 -0.138 0.000 1.198 180 I CA 1.381 62.578 61.300 -0.171 0.000 1.482 180 I CB 0.172 38.045 38.000 -0.212 0.000 1.100 180 I HN 0.337 nan 8.210 nan 0.000 0.445 181 V N -3.077 116.743 119.914 -0.157 0.000 3.046 181 V HA 0.457 4.578 4.120 0.002 0.000 0.316 181 V C 0.028 176.004 176.094 -0.196 0.000 1.104 181 V CA -0.723 61.472 62.300 -0.176 0.000 1.006 181 V CB 1.679 33.411 31.823 -0.151 0.000 1.058 181 V HN -0.036 nan 8.190 nan 0.000 0.440 182 D N 0.156 120.373 120.400 -0.306 0.000 2.338 182 D HA 0.174 4.816 4.640 0.002 0.000 0.208 182 D C 0.387 176.576 176.300 -0.185 0.000 0.997 182 D CA 0.864 54.670 54.000 -0.323 0.000 0.880 182 D CB 0.737 41.059 40.800 -0.797 0.000 0.980 182 D HN 0.715 nan 8.370 nan 0.000 0.509 183 Q N 0.096 119.794 119.800 -0.170 0.000 2.379 183 Q HA 0.509 4.851 4.340 0.002 0.000 0.278 183 Q C -1.443 174.534 176.000 -0.038 0.000 1.068 183 Q CA -0.608 55.170 55.803 -0.043 0.000 0.816 183 Q CB 3.696 32.463 28.738 0.048 0.000 1.387 183 Q HN -0.199 nan 8.270 nan 0.000 0.413 184 V N 2.163 122.072 119.914 -0.009 0.000 2.444 184 V HA 0.611 4.733 4.120 0.002 0.000 0.294 184 V C -0.458 175.645 176.094 0.015 0.000 1.022 184 V CA -0.607 61.693 62.300 0.000 0.000 0.850 184 V CB 1.658 33.479 31.823 -0.003 0.000 0.992 184 V HN 0.597 nan 8.190 nan 0.000 0.426 185 V N 3.500 123.428 119.914 0.023 0.000 3.040 185 V HA 0.779 4.900 4.120 0.002 0.000 0.312 185 V C -2.907 173.201 176.094 0.024 0.000 1.115 185 V CA -3.063 59.254 62.300 0.028 0.000 0.998 185 V CB 2.146 33.993 31.823 0.040 0.000 1.042 185 V HN 0.612 nan 8.190 nan 0.000 0.433 186 P HA 0.135 nan 4.420 nan 0.000 0.266 186 P C 0.644 177.959 177.300 0.025 0.000 1.193 186 P CA 0.335 63.442 63.100 0.011 0.000 0.770 186 P CB 0.416 32.123 31.700 0.011 0.000 0.836 187 E N 1.289 121.500 120.200 0.018 0.000 2.097 187 E HA -0.255 4.097 4.350 0.002 0.000 0.196 187 E C 1.056 177.690 176.600 0.057 0.000 1.000 187 E CA 1.325 57.755 56.400 0.051 0.000 0.804 187 E CB -0.161 29.559 29.700 0.033 0.000 0.740 187 E HN 0.488 nan 8.360 nan 0.000 0.454 188 E N 0.238 120.461 120.200 0.037 0.000 2.511 188 E HA -0.040 4.312 4.350 0.002 0.000 0.196 188 E C 0.911 177.533 176.600 0.036 0.000 1.066 188 E CA 0.452 56.874 56.400 0.037 0.000 0.871 188 E CB 0.199 29.916 29.700 0.028 0.000 0.863 188 E HN 0.279 nan 8.360 nan 0.000 0.520 189 Q N -0.830 118.992 119.800 0.038 0.000 2.247 189 Q HA 0.135 4.477 4.340 0.002 0.000 0.211 189 Q C 1.613 177.641 176.000 0.046 0.000 0.861 189 Q CA -0.091 55.735 55.803 0.038 0.000 0.949 189 Q CB 0.810 29.569 28.738 0.035 0.000 1.115 189 Q HN 0.108 nan 8.270 nan 0.000 0.507 190 V N 0.636 120.582 119.914 0.053 0.000 2.427 190 V HA -0.244 3.877 4.120 0.002 0.000 0.248 190 V C 1.851 177.975 176.094 0.051 0.000 1.051 190 V CA 1.738 64.073 62.300 0.057 0.000 1.048 190 V CB 0.137 32.003 31.823 0.072 0.000 0.666 190 V HN 0.363 nan 8.190 nan 0.000 0.456 191 Q N 0.485 120.312 119.800 0.044 0.000 2.083 191 Q HA -0.092 4.250 4.340 0.002 0.000 0.198 191 Q C 2.521 178.542 176.000 0.035 0.000 0.969 191 Q CA 1.918 57.742 55.803 0.034 0.000 0.838 191 Q CB -0.699 28.055 28.738 0.026 0.000 0.900 191 Q HN 0.859 nan 8.270 nan 0.000 0.436 192 S N 0.051 115.773 115.700 0.037 0.000 2.383 192 S HA -0.085 4.386 4.470 0.002 0.000 0.227 192 S C 2.062 176.688 174.600 0.044 0.000 1.026 192 S CA 1.485 59.707 58.200 0.036 0.000 0.981 192 S CB -0.628 62.591 63.200 0.032 0.000 0.818 192 S HN 0.244 nan 8.310 nan 0.000 0.472 193 T N 2.674 117.260 114.554 0.054 0.000 2.821 193 T HA 0.119 4.471 4.350 0.002 0.000 0.267 193 T C 2.206 176.956 174.700 0.084 0.000 1.046 193 T CA 1.271 63.414 62.100 0.072 0.000 1.139 193 T CB -0.708 68.211 68.868 0.084 0.000 0.871 193 T HN 0.612 nan 8.240 nan 0.000 0.454 194 A N 1.197 124.061 122.820 0.074 0.000 1.933 194 A HA 0.051 4.373 4.320 0.002 0.000 0.218 194 A C 2.292 179.905 177.584 0.047 0.000 1.175 194 A CA 1.054 53.133 52.037 0.070 0.000 0.628 194 A CB -0.776 18.254 19.000 0.049 0.000 0.814 194 A HN 0.461 nan 8.150 nan 0.000 0.444 195 L N -0.622 120.626 121.223 0.040 0.000 2.056 195 L HA -0.157 4.184 4.340 0.002 0.000 0.207 195 L C 2.974 179.868 176.870 0.039 0.000 1.078 195 L CA 1.539 56.401 54.840 0.036 0.000 0.749 195 L CB -0.461 41.617 42.059 0.032 0.000 0.901 195 L HN 0.556 nan 8.230 nan 0.000 0.433 196 S N -0.053 115.672 115.700 0.041 0.000 2.356 196 S HA -0.211 4.260 4.470 0.002 0.000 0.223 196 S C 2.154 176.777 174.600 0.039 0.000 1.032 196 S CA 1.318 59.541 58.200 0.037 0.000 1.005 196 S CB -0.109 63.113 63.200 0.036 0.000 0.867 196 S HN 0.417 nan 8.310 nan 0.000 0.449 197 A N 1.293 124.136 122.820 0.038 0.000 1.883 197 A HA -0.002 4.320 4.320 0.002 0.000 0.217 197 A C 2.287 179.937 177.584 0.110 0.000 1.186 197 A CA 1.635 53.677 52.037 0.009 0.000 0.624 197 A CB -0.893 18.064 19.000 -0.072 0.000 0.822 197 A HN 0.650 nan 8.150 nan 0.000 0.444 198 I N -0.772 119.833 120.570 0.059 0.000 2.676 198 I HA -0.127 4.044 4.170 0.002 0.000 0.259 198 I C 2.638 178.829 176.117 0.123 0.000 1.194 198 I CA 0.791 62.140 61.300 0.082 0.000 1.473 198 I CB -0.088 37.921 38.000 0.015 0.000 1.096 198 I HN 0.360 nan 8.210 nan 0.000 0.443 199 A N 0.264 123.134 122.820 0.083 0.000 1.908 199 A HA -0.290 4.031 4.320 0.002 0.000 0.218 199 A C 2.154 179.776 177.584 0.064 0.000 1.181 199 A CA 1.799 53.874 52.037 0.063 0.000 0.627 199 A CB -0.555 18.468 19.000 0.038 0.000 0.818 199 A HN 0.559 nan 8.150 nan 0.000 0.445 200 Q N -1.993 117.847 119.800 0.067 0.000 2.119 200 Q HA -0.197 4.144 4.340 0.002 0.000 0.201 200 Q C 1.920 177.909 176.000 -0.019 0.000 0.972 200 Q CA 1.503 57.303 55.803 -0.005 0.000 0.847 200 Q CB -0.232 28.470 28.738 -0.059 0.000 0.903 200 Q HN 0.877 nan 8.270 nan 0.000 0.433 201 W N 0.518 121.769 121.300 -0.082 0.000 2.418 201 W HA 0.005 4.666 4.660 0.002 0.000 0.292 201 W C 2.024 178.519 176.519 -0.040 0.000 1.213 201 W CA 0.762 58.067 57.345 -0.068 0.000 1.283 201 W CB -0.067 29.349 29.460 -0.073 0.000 1.119 201 W HN 0.090 nan 8.180 nan 0.000 0.542 202 M N -0.357 119.361 119.600 0.197 0.000 2.476 202 M HA -0.034 4.447 4.480 0.002 0.000 0.262 202 M C 2.084 178.420 176.300 0.059 0.000 1.079 202 M CA 1.285 56.655 55.300 0.117 0.000 1.104 202 M CB -0.435 32.219 32.600 0.091 0.000 1.409 202 M HN 0.025 nan 8.290 nan 0.000 0.467 203 A N 0.486 123.326 122.820 0.033 0.000 2.119 203 A HA 0.059 4.380 4.320 0.002 0.000 0.217 203 A C 0.958 178.531 177.584 -0.018 0.000 1.153 203 A CA 0.357 52.394 52.037 -0.001 0.000 0.692 203 A CB -0.319 18.669 19.000 -0.019 0.000 0.799 203 A HN 0.267 nan 8.150 nan 0.000 0.458 204 I N 0.743 121.299 120.570 -0.024 0.000 2.588 204 I HA 0.151 4.323 4.170 0.002 0.000 0.283 204 I C -2.336 173.776 176.117 -0.008 0.000 1.119 204 I CA -2.704 58.572 61.300 -0.040 0.000 1.419 204 I CB -0.290 37.669 38.000 -0.068 0.000 1.394 204 I HN -0.031 nan 8.210 nan 0.000 0.562 205 P HA -0.082 nan 4.420 nan 0.000 0.255 205 P C 0.500 177.816 177.300 0.027 0.000 1.161 205 P CA 0.544 63.649 63.100 0.009 0.000 0.768 205 P CB 0.468 32.169 31.700 0.002 0.000 0.746 206 D N 2.360 122.789 120.400 0.049 0.000 2.097 206 D HA -0.222 4.419 4.640 0.002 0.000 0.195 206 D C 1.600 177.956 176.300 0.093 0.000 0.989 206 D CA 1.512 55.552 54.000 0.066 0.000 0.827 206 D CB -0.218 40.621 40.800 0.065 0.000 0.966 206 D HN 0.485 nan 8.370 nan 0.000 0.456 207 H N -0.315 118.754 119.070 -0.001 0.000 2.353 207 H HA 0.097 4.654 4.556 0.003 0.000 0.300 207 H C 1.818 177.143 175.328 -0.005 0.000 1.090 207 H CA 1.875 57.920 56.048 -0.004 0.000 1.327 207 H CB -0.479 29.279 29.762 -0.007 0.000 1.383 207 H HN 0.165 nan 8.280 nan 0.000 0.508 208 A N 0.905 123.692 122.820 -0.056 0.000 1.902 208 A HA -0.189 4.132 4.320 0.002 0.000 0.217 208 A C 2.476 180.000 177.584 -0.100 0.000 1.181 208 A CA 1.673 53.644 52.037 -0.110 0.000 0.623 208 A CB -0.687 18.286 19.000 -0.046 0.000 0.818 208 A HN 0.497 nan 8.150 nan 0.000 0.443 209 R N -0.389 120.081 120.500 -0.049 0.000 2.083 209 R HA -0.204 4.138 4.340 0.002 0.000 0.237 209 R C 2.322 178.605 176.300 -0.030 0.000 1.137 209 R CA 1.982 58.070 56.100 -0.020 0.000 0.951 209 R CB -0.357 29.962 30.300 0.032 0.000 0.851 209 R HN 0.704 nan 8.270 nan 0.000 0.434 210 Q N 0.223 119.993 119.800 -0.050 0.000 2.084 210 Q HA -0.141 4.201 4.340 0.002 0.000 0.202 210 Q C 2.307 178.239 176.000 -0.115 0.000 0.978 210 Q CA 1.626 57.393 55.803 -0.060 0.000 0.844 210 Q CB -0.078 28.645 28.738 -0.024 0.000 0.898 210 Q HN 0.393 nan 8.270 nan 0.000 0.426 211 L N -0.087 121.009 121.223 -0.211 0.000 2.083 211 L HA -0.173 4.168 4.340 0.002 0.000 0.209 211 L C 2.395 179.197 176.870 -0.114 0.000 1.083 211 L CA 1.127 55.849 54.840 -0.198 0.000 0.752 211 L CB -0.587 41.301 42.059 -0.286 0.000 0.899 211 L HN 0.252 nan 8.230 nan 0.000 0.433 212 T N -0.564 113.933 114.554 -0.095 0.000 2.708 212 T HA -0.232 4.119 4.350 0.002 0.000 0.266 212 T C 1.922 176.594 174.700 -0.045 0.000 1.037 212 T CA 1.470 63.535 62.100 -0.058 0.000 1.146 212 T CB -0.092 68.747 68.868 -0.047 0.000 0.865 212 T HN 0.244 nan 8.240 nan 0.000 0.435 213 K N 1.085 121.459 120.400 -0.043 0.000 2.063 213 K HA -0.080 4.241 4.320 0.002 0.000 0.208 213 K C 2.478 179.019 176.600 -0.099 0.000 1.048 213 K CA 1.340 57.592 56.287 -0.057 0.000 0.928 213 K CB -0.343 32.126 32.500 -0.051 0.000 0.713 213 K HN 0.271 nan 8.250 nan 0.000 0.442 214 A N 1.437 124.202 122.820 -0.091 0.000 1.902 214 A HA -0.208 4.114 4.320 0.002 0.000 0.217 214 A C 2.166 179.715 177.584 -0.058 0.000 1.181 214 A CA 1.816 53.801 52.037 -0.085 0.000 0.623 214 A CB -0.591 18.367 19.000 -0.070 0.000 0.818 214 A HN 0.581 nan 8.150 nan 0.000 0.443 215 M N -1.308 118.264 119.600 -0.047 0.000 2.149 215 M HA -0.171 4.311 4.480 0.002 0.000 0.261 215 M C 1.684 177.977 176.300 -0.012 0.000 1.064 215 M CA 1.829 57.114 55.300 -0.025 0.000 1.102 215 M CB -0.169 32.416 32.600 -0.026 0.000 1.369 215 M HN 0.308 nan 8.290 nan 0.000 0.408 216 M N -0.500 119.086 119.600 -0.023 0.000 2.349 216 M HA -0.035 4.447 4.480 0.002 0.000 0.266 216 M C 1.738 178.039 176.300 0.002 0.000 1.076 216 M CA 1.523 56.821 55.300 -0.004 0.000 1.126 216 M CB -0.852 31.743 32.600 -0.009 0.000 1.392 216 M HN 0.350 nan 8.290 nan 0.000 0.440 217 R N -0.965 119.501 120.500 -0.056 0.000 2.344 217 R HA 0.125 4.466 4.340 0.002 0.000 0.209 217 R C 1.962 178.289 176.300 0.044 0.000 0.886 217 R CA -0.034 56.027 56.100 -0.065 0.000 1.040 217 R CB 0.444 30.478 30.300 -0.443 0.000 1.114 217 R HN 0.242 nan 8.270 nan 0.000 0.547 218 K N 1.403 121.816 120.400 0.021 0.000 2.097 218 K HA -0.048 4.274 4.320 0.002 0.000 0.205 218 K C 1.911 178.573 176.600 0.104 0.000 1.050 218 K CA 1.329 57.643 56.287 0.045 0.000 0.938 218 K CB 0.022 32.534 32.500 0.019 0.000 0.718 218 K HN 0.115 nan 8.250 nan 0.000 0.442 219 A N 0.444 123.331 122.820 0.113 0.000 1.902 219 A HA -0.134 4.187 4.320 0.002 0.000 0.217 219 A C 2.133 179.836 177.584 0.197 0.000 1.181 219 A CA 2.107 54.223 52.037 0.132 0.000 0.623 219 A CB -0.897 18.170 19.000 0.113 0.000 0.818 219 A HN 0.378 nan 8.150 nan 0.000 0.443 220 T N 0.220 114.931 114.554 0.262 0.000 2.737 220 T HA 0.006 4.358 4.350 0.002 0.000 0.265 220 T C 2.243 177.214 174.700 0.452 0.000 1.038 220 T CA 1.576 63.899 62.100 0.370 0.000 1.144 220 T CB -0.438 68.714 68.868 0.473 0.000 0.866 220 T HN 0.585 nan 8.240 nan 0.000 0.434 221 A N 1.205 124.272 122.820 0.412 0.000 1.930 221 A HA -0.062 4.260 4.320 0.002 0.000 0.217 221 A C 2.593 180.337 177.584 0.267 0.000 1.175 221 A CA 1.768 54.025 52.037 0.366 0.000 0.627 221 A CB -0.844 18.245 19.000 0.148 0.000 0.815 221 A HN 0.418 nan 8.150 nan 0.000 0.443 222 S N -0.586 115.232 115.700 0.197 0.000 2.419 222 S HA -0.126 4.346 4.470 0.002 0.000 0.233 222 S C 2.074 176.780 174.600 0.176 0.000 1.016 222 S CA 0.876 59.164 58.200 0.146 0.000 0.974 222 S CB -0.294 62.971 63.200 0.108 0.000 0.786 222 S HN 0.502 nan 8.310 nan 0.000 0.492 223 R N 0.418 121.064 120.500 0.242 0.000 2.120 223 R HA -0.006 4.336 4.340 0.002 0.000 0.234 223 R C 2.180 178.723 176.300 0.404 0.000 1.123 223 R CA 0.828 57.100 56.100 0.286 0.000 0.975 223 R CB -0.695 29.817 30.300 0.355 0.000 0.866 223 R HN 0.357 nan 8.270 nan 0.000 0.446 224 L N 0.383 121.823 121.223 0.362 0.000 2.102 224 L HA -0.037 4.304 4.340 0.002 0.000 0.202 224 L C 2.139 179.089 176.870 0.135 0.000 1.076 224 L CA 1.270 56.247 54.840 0.228 0.000 0.761 224 L CB -0.468 41.473 42.059 -0.198 0.000 0.921 224 L HN -0.198 nan 8.230 nan 0.000 0.444 225 V N 0.222 120.200 119.914 0.106 0.000 2.324 225 V HA -0.325 3.797 4.120 0.002 0.000 0.250 225 V C 2.618 178.755 176.094 0.071 0.000 1.060 225 V CA 2.298 64.635 62.300 0.061 0.000 1.042 225 V CB -1.474 30.382 31.823 0.055 0.000 0.650 225 V HN 0.763 nan 8.190 nan 0.000 0.450 226 T N -0.836 113.774 114.554 0.092 0.000 3.118 226 T HA -0.135 4.216 4.350 0.002 0.000 0.260 226 T C 1.161 175.911 174.700 0.083 0.000 1.139 226 T CA 1.110 63.254 62.100 0.074 0.000 1.085 226 T CB -0.211 68.696 68.868 0.066 0.000 0.934 226 T HN 0.770 nan 8.240 nan 0.000 0.518 227 Q N -0.343 119.532 119.800 0.124 0.000 2.106 227 Q HA 0.389 4.731 4.340 0.002 0.000 0.273 227 Q C 1.575 177.677 176.000 0.171 0.000 0.853 227 Q CA -0.661 55.223 55.803 0.134 0.000 1.118 227 Q CB 0.168 28.982 28.738 0.126 0.000 1.240 227 Q HN 0.345 nan 8.270 nan 0.000 0.445 228 R N 0.880 121.454 120.500 0.124 0.000 2.066 228 R HA -0.110 4.231 4.340 0.002 0.000 0.232 228 R C 0.741 177.118 176.300 0.129 0.000 1.131 228 R CA 2.163 58.325 56.100 0.102 0.000 0.955 228 R CB 0.254 30.571 30.300 0.028 0.000 0.851 228 R HN 0.228 nan 8.270 nan 0.000 0.432 229 D N 0.148 120.612 120.400 0.107 0.000 2.183 229 D HA -0.045 4.597 4.640 0.002 0.000 0.203 229 D C 1.664 178.047 176.300 0.139 0.000 0.969 229 D CA 1.216 55.286 54.000 0.115 0.000 0.842 229 D CB -0.145 40.705 40.800 0.083 0.000 0.957 229 D HN 0.365 nan 8.370 nan 0.000 0.484 230 A N 0.840 123.740 122.820 0.133 0.000 1.908 230 A HA -0.236 4.086 4.320 0.002 0.000 0.218 230 A C 1.975 179.674 177.584 0.191 0.000 1.181 230 A CA 2.055 54.173 52.037 0.136 0.000 0.627 230 A CB -0.631 18.435 19.000 0.110 0.000 0.818 230 A HN 0.176 nan 8.150 nan 0.000 0.445 231 D N -0.755 119.805 120.400 0.267 0.000 2.144 231 D HA -0.101 4.541 4.640 0.002 0.000 0.200 231 D C 1.768 178.298 176.300 0.384 0.000 0.978 231 D CA 1.322 55.551 54.000 0.382 0.000 0.833 231 D CB -0.038 41.070 40.800 0.514 0.000 0.961 231 D HN 0.149 nan 8.370 nan 0.000 0.470 232 V N 0.399 120.540 119.914 0.378 0.000 2.287 232 V HA -0.294 3.828 4.120 0.002 0.000 0.248 232 V C 2.453 178.704 176.094 0.262 0.000 1.053 232 V CA 1.972 64.509 62.300 0.394 0.000 1.027 232 V CB -0.708 31.305 31.823 0.318 0.000 0.646 232 V HN 0.309 nan 8.190 nan 0.000 0.447 233 Q N 0.181 120.097 119.800 0.194 0.000 2.061 233 Q HA -0.248 4.093 4.340 0.002 0.000 0.204 233 Q C 2.100 178.163 176.000 0.105 0.000 0.984 233 Q CA 2.193 58.077 55.803 0.135 0.000 0.846 233 Q CB -0.391 28.412 28.738 0.107 0.000 0.902 233 Q HN 0.752 nan 8.270 nan 0.000 0.421 234 N N -0.149 118.618 118.700 0.112 0.000 2.120 234 N HA -0.154 4.588 4.740 0.002 0.000 0.188 234 N C 1.592 177.112 175.510 0.016 0.000 1.024 234 N CA 0.807 53.898 53.050 0.067 0.000 0.852 234 N CB -0.191 38.345 38.487 0.082 0.000 1.003 234 N HN 0.120 nan 8.380 nan 0.000 0.424 235 F N 2.082 121.906 119.950 -0.210 0.000 2.095 235 F HA -0.184 4.344 4.527 0.002 0.000 0.298 235 F C 2.051 177.728 175.800 -0.206 0.000 1.104 235 F CA 1.099 58.833 58.000 -0.444 0.000 1.232 235 F CB -0.517 37.808 39.000 -1.125 0.000 0.987 235 F HN -0.228 nan 8.300 nan 0.000 0.475 236 V N -0.521 119.312 119.914 -0.136 0.000 2.295 236 V HA -0.301 3.820 4.120 0.002 0.000 0.246 236 V C 2.685 178.692 176.094 -0.146 0.000 1.049 236 V CA 2.052 64.283 62.300 -0.115 0.000 1.024 236 V CB -1.171 30.737 31.823 0.142 0.000 0.648 236 V HN 0.537 nan 8.190 nan 0.000 0.447 237 S N -0.606 115.058 115.700 -0.060 0.000 2.368 237 S HA -0.225 4.247 4.470 0.002 0.000 0.225 237 S C 1.935 176.488 174.600 -0.080 0.000 1.030 237 S CA 1.979 60.156 58.200 -0.038 0.000 0.999 237 S CB -0.444 62.762 63.200 0.010 0.000 0.844 237 S HN 0.558 nan 8.310 nan 0.000 0.459 238 F N 1.377 121.172 119.950 -0.258 0.000 2.084 238 F HA 0.074 4.602 4.527 0.002 0.000 0.296 238 F C 1.869 177.447 175.800 -0.369 0.000 1.111 238 F CA 1.304 59.136 58.000 -0.279 0.000 1.224 238 F CB -0.585 38.245 39.000 -0.285 0.000 0.991 238 F HN 0.256 nan 8.300 nan 0.000 0.471 239 I N -0.151 120.068 120.570 -0.585 0.000 2.614 239 I HA -0.191 3.981 4.170 0.002 0.000 0.258 239 I C 2.132 177.892 176.117 -0.594 0.000 1.189 239 I CA 1.199 62.032 61.300 -0.778 0.000 1.462 239 I CB -0.535 36.743 38.000 -1.202 0.000 1.092 239 I HN 0.073 nan 8.210 nan 0.000 0.442 240 S N -0.212 115.250 115.700 -0.398 0.000 2.496 240 S HA 0.043 4.514 4.470 0.002 0.000 0.224 240 S C 0.802 175.300 174.600 -0.170 0.000 0.996 240 S CA 0.030 58.130 58.200 -0.165 0.000 0.927 240 S CB -0.268 62.918 63.200 -0.023 0.000 0.774 240 S HN 0.356 nan 8.310 nan 0.000 0.524 241 K N 1.874 122.117 120.400 -0.262 0.000 2.489 241 K HA -0.019 4.302 4.320 0.002 0.000 0.278 241 K C 0.671 177.153 176.600 -0.195 0.000 1.000 241 K CA 0.094 56.248 56.287 -0.222 0.000 1.012 241 K CB 0.357 32.682 32.500 -0.292 0.000 0.903 241 K HN 0.032 nan 8.250 nan 0.000 0.485 242 D N 1.413 121.736 120.400 -0.128 0.000 2.178 242 D HA -0.171 4.471 4.640 0.002 0.000 0.201 242 D C 1.681 177.912 176.300 -0.115 0.000 0.980 242 D CA 1.817 55.756 54.000 -0.102 0.000 0.842 242 D CB 0.228 40.987 40.800 -0.068 0.000 0.948 242 D HN 0.554 nan 8.370 nan 0.000 0.472 243 S N -0.237 115.384 115.700 -0.133 0.000 2.399 243 S HA -0.132 4.340 4.470 0.002 0.000 0.231 243 S C 2.034 176.530 174.600 -0.172 0.000 1.022 243 S CA 0.591 58.714 58.200 -0.130 0.000 0.983 243 S CB -0.376 62.751 63.200 -0.121 0.000 0.803 243 S HN 0.236 nan 8.310 nan 0.000 0.480 244 I N 1.697 122.106 120.570 -0.269 0.000 2.333 244 I HA -0.039 4.133 4.170 0.002 0.000 0.246 244 I C 2.845 178.820 176.117 -0.236 0.000 1.106 244 I CA 0.971 62.067 61.300 -0.340 0.000 1.411 244 I CB -1.478 36.138 38.000 -0.639 0.000 1.082 244 I HN 0.337 nan 8.210 nan 0.000 0.420 245 Q N 0.974 120.654 119.800 -0.199 0.000 2.096 245 Q HA -0.237 4.105 4.340 0.002 0.000 0.204 245 Q C 2.219 178.174 176.000 -0.075 0.000 0.982 245 Q CA 1.475 57.206 55.803 -0.121 0.000 0.850 245 Q CB -0.357 28.331 28.738 -0.082 0.000 0.901 245 Q HN 0.490 nan 8.270 nan 0.000 0.422 246 K N 0.105 120.460 120.400 -0.076 0.000 2.026 246 K HA -0.094 4.228 4.320 0.002 0.000 0.208 246 K C 2.292 178.874 176.600 -0.031 0.000 1.048 246 K CA 1.351 57.611 56.287 -0.046 0.000 0.929 246 K CB 0.092 32.564 32.500 -0.047 0.000 0.713 246 K HN 0.013 nan 8.250 nan 0.000 0.439 247 S N 1.287 116.957 115.700 -0.051 0.000 2.359 247 S HA -0.116 4.355 4.470 0.002 0.000 0.224 247 S C 1.883 176.488 174.600 0.008 0.000 1.035 247 S CA 1.221 59.405 58.200 -0.026 0.000 1.018 247 S CB -0.217 62.947 63.200 -0.060 0.000 0.876 247 S HN 0.254 nan 8.310 nan 0.000 0.448 248 L N 0.986 122.192 121.223 -0.029 0.000 2.046 248 L HA -0.110 4.232 4.340 0.002 0.000 0.208 248 L C 2.816 179.725 176.870 0.064 0.000 1.077 248 L CA 1.022 55.868 54.840 0.010 0.000 0.747 248 L CB -0.480 41.556 42.059 -0.039 0.000 0.896 248 L HN 0.252 nan 8.230 nan 0.000 0.432 249 Q N -0.259 119.559 119.800 0.030 0.000 2.167 249 Q HA -0.115 4.226 4.340 0.002 0.000 0.202 249 Q C 2.197 178.225 176.000 0.047 0.000 0.970 249 Q CA 1.519 57.344 55.803 0.037 0.000 0.855 249 Q CB -0.124 28.623 28.738 0.014 0.000 0.911 249 Q HN 0.510 nan 8.270 nan 0.000 0.438 250 M N -1.534 118.095 119.600 0.049 0.000 2.132 250 M HA -0.191 4.291 4.480 0.002 0.000 0.263 250 M C 1.880 178.227 176.300 0.079 0.000 1.065 250 M CA 1.436 56.765 55.300 0.048 0.000 1.122 250 M CB -0.501 32.124 32.600 0.042 0.000 1.365 250 M HN 0.124 nan 8.290 nan 0.000 0.411 251 Y N 0.962 121.256 120.300 -0.011 0.000 2.224 251 Y HA -0.197 4.354 4.550 0.002 0.000 0.289 251 Y C 2.037 177.938 175.900 0.001 0.000 1.146 251 Y CA 1.530 59.628 58.100 -0.003 0.000 1.182 251 Y CB -0.087 38.373 38.460 -0.000 0.000 0.983 251 Y HN 0.077 nan 8.280 nan 0.000 0.524 252 L N -0.126 121.188 121.223 0.150 0.000 2.042 252 L HA -0.237 4.105 4.340 0.002 0.000 0.210 252 L C 2.476 179.340 176.870 -0.009 0.000 1.076 252 L CA 1.848 56.730 54.840 0.070 0.000 0.749 252 L CB -0.388 41.715 42.059 0.074 0.000 0.893 252 L HN 0.211 nan 8.230 nan 0.000 0.432 253 E N 0.260 120.457 120.200 -0.006 0.000 2.077 253 E HA -0.260 4.092 4.350 0.002 0.000 0.193 253 E C 2.156 178.721 176.600 -0.058 0.000 0.989 253 E CA 1.334 57.720 56.400 -0.024 0.000 0.800 253 E CB -0.065 29.628 29.700 -0.012 0.000 0.746 253 E HN 0.196 nan 8.360 nan 0.000 0.452 254 R N -0.281 120.163 120.500 -0.094 0.000 2.091 254 R HA -0.069 4.273 4.340 0.002 0.000 0.238 254 R C 2.469 178.667 176.300 -0.170 0.000 1.136 254 R CA 1.424 57.439 56.100 -0.141 0.000 0.959 254 R CB -0.432 29.750 30.300 -0.198 0.000 0.856 254 R HN 0.254 nan 8.270 nan 0.000 0.437 255 L N 0.472 121.561 121.223 -0.223 0.000 2.042 255 L HA -0.211 4.131 4.340 0.002 0.000 0.210 255 L C 2.590 179.408 176.870 -0.087 0.000 1.076 255 L CA 1.730 56.465 54.840 -0.175 0.000 0.749 255 L CB -0.329 41.643 42.059 -0.145 0.000 0.893 255 L HN 0.246 nan 8.230 nan 0.000 0.432 256 K N -0.029 120.333 120.400 -0.063 0.000 2.097 256 K HA -0.158 4.163 4.320 0.002 0.000 0.205 256 K C 1.927 178.505 176.600 -0.037 0.000 1.050 256 K CA 1.101 57.366 56.287 -0.037 0.000 0.938 256 K CB 0.122 32.607 32.500 -0.024 0.000 0.718 256 K HN 0.303 nan 8.250 nan 0.000 0.442 257 E N 0.434 120.607 120.200 -0.045 0.000 2.106 257 E HA -0.170 4.181 4.350 0.002 0.000 0.192 257 E C 1.454 178.031 176.600 -0.038 0.000 0.984 257 E CA 0.983 57.360 56.400 -0.038 0.000 0.806 257 E CB 0.061 29.736 29.700 -0.041 0.000 0.750 257 E HN 0.438 nan 8.360 nan 0.000 0.458 258 E N 0.602 120.770 120.200 -0.052 0.000 2.515 258 E HA -0.158 4.193 4.350 0.002 0.000 0.201 258 E C 1.640 178.223 176.600 -0.029 0.000 1.071 258 E CA 0.848 57.222 56.400 -0.043 0.000 0.880 258 E CB 0.097 29.762 29.700 -0.059 0.000 0.828 258 E HN 0.168 nan 8.360 nan 0.000 0.540 259 K N -0.948 119.437 120.400 -0.025 0.000 2.424 259 K HA 0.147 4.469 4.320 0.002 0.000 0.200 259 K C 0.990 177.583 176.600 -0.012 0.000 1.279 259 K CA 0.442 56.720 56.287 -0.015 0.000 0.918 259 K CB 0.013 32.506 32.500 -0.012 0.000 1.287 259 K HN 0.004 nan 8.250 nan 0.000 0.502 260 G N 0.000 108.792 108.800 -0.014 0.000 5.446 260 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 260 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 260 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 260 G HN 0.000 nan 8.290 nan 0.000 0.925