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 1rxc_1_I DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.604 174.600 0.006 0.000 1.055 4 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 4 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 5 D N 1.224 121.631 120.400 0.013 0.000 2.346 5 D HA 0.178 4.820 4.640 0.003 0.000 0.206 5 D C 0.821 177.143 176.300 0.036 0.000 1.001 5 D CA 1.243 55.256 54.000 0.023 0.000 0.871 5 D CB 0.685 41.497 40.800 0.021 0.000 0.943 5 D HN 0.557 nan 8.370 nan 0.000 0.518 6 V N -2.266 117.670 119.914 0.037 0.000 2.914 6 V HA 0.391 4.513 4.120 0.003 0.000 0.314 6 V C 0.828 176.967 176.094 0.075 0.000 1.084 6 V CA -1.062 61.278 62.300 0.066 0.000 0.963 6 V CB 1.783 33.637 31.823 0.052 0.000 1.025 6 V HN -0.078 nan 8.190 nan 0.000 0.432 7 F N 0.871 120.779 119.950 -0.070 0.000 2.146 7 F HA -0.028 4.501 4.527 0.003 0.000 0.298 7 F C 2.028 177.646 175.800 -0.304 0.000 1.096 7 F CA 2.271 60.154 58.000 -0.195 0.000 1.275 7 F CB 0.236 39.082 39.000 -0.256 0.000 1.008 7 F HN 0.826 nan 8.300 nan 0.000 0.480 8 H N -0.862 118.107 119.070 -0.168 0.000 2.439 8 H HA 0.155 4.714 4.556 0.004 0.000 0.299 8 H C 2.075 177.313 175.328 -0.150 0.000 1.033 8 H CA 1.027 56.938 56.048 -0.228 0.000 1.348 8 H CB -0.156 29.517 29.762 -0.149 0.000 1.449 8 H HN 0.149 nan 8.280 nan 0.000 0.544 9 L N -0.346 120.861 121.223 -0.028 0.000 2.156 9 L HA 0.087 4.429 4.340 0.003 0.000 0.208 9 L C 1.014 177.957 176.870 0.123 0.000 1.095 9 L CA 0.830 55.688 54.840 0.029 0.000 0.770 9 L CB -0.394 41.648 42.059 -0.028 0.000 0.914 9 L HN 0.575 nan 8.230 nan 0.000 0.439 10 G N 1.230 110.028 108.800 -0.004 0.000 2.289 10 G HA2 -0.251 3.712 3.960 0.003 0.000 0.280 10 G HA3 -0.251 3.712 3.960 0.003 0.000 0.280 10 G C -0.329 174.615 174.900 0.074 0.000 1.089 10 G CA -0.012 45.089 45.100 0.000 0.000 0.939 10 G HN 0.233 nan 8.290 nan 0.000 0.499 11 L N -0.320 120.927 121.223 0.040 0.000 2.350 11 L HA 0.871 5.213 4.340 0.003 0.000 0.260 11 L C 0.736 177.620 176.870 0.022 0.000 1.015 11 L CA -0.642 54.221 54.840 0.038 0.000 0.821 11 L CB 2.418 44.503 42.059 0.043 0.000 1.370 11 L HN 0.382 nan 8.230 nan 0.000 0.416 12 T N -3.733 110.832 114.554 0.018 0.000 2.949 12 T HA 0.346 4.698 4.350 0.003 0.000 0.287 12 T C 0.701 175.409 174.700 0.012 0.000 1.034 12 T CA -0.835 61.273 62.100 0.013 0.000 1.018 12 T CB 2.011 70.884 68.868 0.008 0.000 1.135 12 T HN 0.498 nan 8.240 nan 0.000 0.532 13 K N 0.395 120.802 120.400 0.011 0.000 2.063 13 K HA -0.188 4.134 4.320 0.003 0.000 0.208 13 K C 2.101 178.703 176.600 0.004 0.000 1.048 13 K CA 1.522 57.814 56.287 0.009 0.000 0.928 13 K CB -0.419 32.086 32.500 0.008 0.000 0.713 13 K HN 0.725 nan 8.250 nan 0.000 0.442 14 N N 0.954 119.655 118.700 0.003 0.000 2.120 14 N HA -0.178 4.564 4.740 0.003 0.000 0.188 14 N C 1.081 176.589 175.510 -0.004 0.000 1.024 14 N CA 1.320 54.369 53.050 -0.001 0.000 0.852 14 N CB 0.001 38.487 38.487 -0.002 0.000 1.003 14 N HN 0.100 nan 8.380 nan 0.000 0.424 15 D N 1.018 121.416 120.400 -0.003 0.000 2.133 15 D HA -0.177 4.465 4.640 0.003 0.000 0.192 15 D C 2.022 178.319 176.300 -0.004 0.000 1.001 15 D CA 0.868 54.864 54.000 -0.006 0.000 0.844 15 D CB -0.442 40.357 40.800 -0.001 0.000 0.944 15 D HN 0.246 nan 8.370 nan 0.000 0.447 16 L N -0.058 121.166 121.223 0.001 0.000 2.131 16 L HA -0.110 4.232 4.340 0.003 0.000 0.210 16 L C 1.081 177.949 176.870 -0.004 0.000 1.092 16 L CA 1.036 55.876 54.840 0.001 0.000 0.759 16 L CB -0.488 41.571 42.059 -0.000 0.000 0.903 16 L HN 0.151 nan 8.230 nan 0.000 0.435 17 Q N -0.990 118.807 119.800 -0.005 0.000 2.487 17 Q HA -0.267 4.075 4.340 0.003 0.000 0.279 17 Q C 0.987 176.983 176.000 -0.007 0.000 1.228 17 Q CA 0.309 56.109 55.803 -0.006 0.000 0.873 17 Q CB -1.513 27.221 28.738 -0.006 0.000 1.260 17 Q HN 0.661 nan 8.270 nan 0.000 0.471 18 G N -2.528 106.267 108.800 -0.008 0.000 2.194 18 G HA2 -0.246 3.717 3.960 0.003 0.000 0.236 18 G HA3 -0.246 3.717 3.960 0.003 0.000 0.236 18 G C 0.228 175.118 174.900 -0.018 0.000 0.987 18 G CA 0.019 45.113 45.100 -0.011 0.000 0.635 18 G HN 1.171 nan 8.290 nan 0.000 0.520 19 A N 0.603 123.411 122.820 -0.021 0.000 2.511 19 A HA 0.603 4.925 4.320 0.003 0.000 0.242 19 A C 1.427 178.979 177.584 -0.054 0.000 1.069 19 A CA 1.851 53.867 52.037 -0.034 0.000 0.763 19 A CB 0.247 19.229 19.000 -0.030 0.000 1.001 19 A HN 1.662 nan 8.150 nan 0.000 0.498 20 T N 0.174 114.685 114.554 -0.071 0.000 3.091 20 T HA 0.427 4.779 4.350 0.003 0.000 0.277 20 T C -0.040 174.558 174.700 -0.170 0.000 0.996 20 T CA -0.009 62.028 62.100 -0.104 0.000 0.897 20 T CB -0.535 68.291 68.868 -0.071 0.000 1.109 20 T HN 0.509 nan 8.240 nan 0.000 0.534 21 L N 1.676 122.805 121.223 -0.157 0.000 2.386 21 L HA 0.870 5.212 4.340 0.003 0.000 0.271 21 L C -1.316 175.443 176.870 -0.186 0.000 0.993 21 L CA -0.874 53.851 54.840 -0.193 0.000 0.819 21 L CB 1.904 43.895 42.059 -0.113 0.000 1.294 21 L HN 0.224 nan 8.230 nan 0.000 0.414 22 A N 5.838 128.505 122.820 -0.256 0.000 2.359 22 A HA 0.684 5.006 4.320 0.003 0.000 0.303 22 A C -0.929 176.631 177.584 -0.040 0.000 1.066 22 A CA -0.503 51.452 52.037 -0.136 0.000 0.730 22 A CB 0.918 19.827 19.000 -0.152 0.000 1.211 22 A HN 0.659 nan 8.150 nan 0.000 0.439 23 I N 2.487 123.063 120.570 0.009 0.000 2.395 23 I HA 0.368 4.540 4.170 0.003 0.000 0.289 23 I C -0.129 176.033 176.117 0.076 0.000 1.023 23 I CA -0.481 60.842 61.300 0.038 0.000 1.350 23 I CB 1.683 39.694 38.000 0.018 0.000 1.409 23 I HN 0.467 nan 8.210 nan 0.000 0.507 24 V N 5.291 125.263 119.914 0.096 0.000 2.320 24 V HA 0.475 4.597 4.120 0.003 0.000 0.268 24 V C -2.551 173.587 176.094 0.073 0.000 1.021 24 V CA -1.818 60.549 62.300 0.112 0.000 0.813 24 V CB 0.480 32.404 31.823 0.168 0.000 1.054 24 V HN 0.470 nan 8.190 nan 0.000 0.444 25 P HA 0.309 nan 4.420 nan 0.000 0.276 25 P C 0.971 178.291 177.300 0.033 0.000 1.261 25 P CA 0.355 63.473 63.100 0.030 0.000 0.800 25 P CB 1.704 33.409 31.700 0.008 0.000 1.066 26 G N -0.499 108.310 108.800 0.014 0.000 2.411 26 G HA2 -0.068 3.894 3.960 0.003 0.000 0.213 26 G HA3 -0.068 3.894 3.960 0.003 0.000 0.213 26 G C 0.252 175.142 174.900 -0.016 0.000 1.166 26 G CA 0.420 45.522 45.100 0.003 0.000 0.802 26 G HN 0.498 nan 8.290 nan 0.000 0.533 27 D N 0.610 120.997 120.400 -0.022 0.000 2.295 27 D HA 0.255 4.897 4.640 0.003 0.000 0.248 27 D C -1.089 175.191 176.300 -0.033 0.000 1.154 27 D CA -2.514 51.464 54.000 -0.037 0.000 0.857 27 D CB 2.013 42.788 40.800 -0.040 0.000 1.117 27 D HN -0.015 nan 8.370 nan 0.000 0.468 28 P HA -0.128 nan 4.420 nan 0.000 0.218 28 P C 0.437 177.717 177.300 -0.033 0.000 1.146 28 P CA 0.856 63.944 63.100 -0.020 0.000 0.813 28 P CB 0.478 32.161 31.700 -0.028 0.000 0.778 29 D N -0.944 119.427 120.400 -0.048 0.000 2.317 29 D HA -0.061 4.581 4.640 0.003 0.000 0.211 29 D C 2.064 178.308 176.300 -0.095 0.000 0.966 29 D CA 0.549 54.510 54.000 -0.064 0.000 0.876 29 D CB -0.332 40.436 40.800 -0.053 0.000 0.927 29 D HN 0.182 nan 8.370 nan 0.000 0.519 30 R N 0.408 120.858 120.500 -0.084 0.000 2.193 30 R HA -0.013 4.329 4.340 0.003 0.000 0.213 30 R C 1.769 177.984 176.300 -0.143 0.000 1.055 30 R CA 0.392 56.435 56.100 -0.095 0.000 0.995 30 R CB 0.047 30.312 30.300 -0.059 0.000 0.893 30 R HN -0.079 nan 8.270 nan 0.000 0.459 31 V N 1.044 120.867 119.914 -0.152 0.000 2.332 31 V HA -0.252 3.870 4.120 0.003 0.000 0.248 31 V C 2.234 178.061 176.094 -0.445 0.000 1.055 31 V CA 2.284 64.469 62.300 -0.191 0.000 1.038 31 V CB -0.508 31.265 31.823 -0.083 0.000 0.651 31 V HN 0.486 nan 8.190 nan 0.000 0.450 32 E N 0.140 119.937 120.200 -0.670 0.000 2.072 32 E HA -0.269 4.083 4.350 0.003 0.000 0.191 32 E C 2.209 178.463 176.600 -0.577 0.000 0.985 32 E CA 1.282 57.052 56.400 -1.051 0.000 0.801 32 E CB -0.003 29.151 29.700 -0.910 0.000 0.750 32 E HN 0.508 nan 8.360 nan 0.000 0.452 33 K N 0.284 120.482 120.400 -0.337 0.000 2.103 33 K HA -0.121 4.201 4.320 0.003 0.000 0.207 33 K C 1.957 178.459 176.600 -0.163 0.000 1.048 33 K CA 1.407 57.572 56.287 -0.203 0.000 0.930 33 K CB -0.065 32.354 32.500 -0.135 0.000 0.716 33 K HN 0.235 nan 8.250 nan 0.000 0.444 34 I N -0.136 120.337 120.570 -0.162 0.000 2.277 34 I HA -0.177 3.995 4.170 0.003 0.000 0.243 34 I C 2.245 178.309 176.117 -0.089 0.000 1.094 34 I CA 0.904 62.145 61.300 -0.099 0.000 1.393 34 I CB -0.365 37.592 38.000 -0.071 0.000 1.078 34 I HN 0.111 nan 8.210 nan 0.000 0.417 35 A N 0.945 123.688 122.820 -0.128 0.000 2.024 35 A HA -0.166 4.156 4.320 0.003 0.000 0.220 35 A C 2.451 180.014 177.584 -0.035 0.000 1.164 35 A CA 1.845 53.852 52.037 -0.050 0.000 0.643 35 A CB -0.677 18.315 19.000 -0.012 0.000 0.806 35 A HN 0.456 nan 8.150 nan 0.000 0.451 36 A N -0.447 122.311 122.820 -0.104 0.000 2.066 36 A HA 0.125 4.447 4.320 0.003 0.000 0.218 36 A C 1.894 179.462 177.584 -0.026 0.000 1.157 36 A CA 0.991 52.993 52.037 -0.059 0.000 0.670 36 A CB -0.414 18.527 19.000 -0.098 0.000 0.804 36 A HN 0.468 nan 8.150 nan 0.000 0.453 37 L N -1.157 120.048 121.223 -0.031 0.000 2.465 37 L HA 0.026 4.368 4.340 0.003 0.000 0.224 37 L C 1.052 177.921 176.870 -0.003 0.000 1.145 37 L CA 0.370 55.200 54.840 -0.016 0.000 0.834 37 L CB -0.581 41.466 42.059 -0.019 0.000 0.944 37 L HN 0.459 nan 8.230 nan 0.000 0.451 38 M N -1.417 118.187 119.600 0.007 0.000 2.823 38 M HA 0.296 4.778 4.480 0.003 0.000 0.282 38 M C -0.524 175.795 176.300 0.031 0.000 1.177 38 M CA -0.714 54.597 55.300 0.019 0.000 0.871 38 M CB 1.287 33.901 32.600 0.024 0.000 1.595 38 M HN -0.170 nan 8.290 nan 0.000 0.524 39 D N 0.547 120.967 120.400 0.033 0.000 2.229 39 D HA 0.234 4.876 4.640 0.003 0.000 0.249 39 D C -0.601 175.729 176.300 0.050 0.000 1.027 39 D CA -0.212 53.809 54.000 0.035 0.000 0.923 39 D CB 1.134 41.947 40.800 0.023 0.000 1.174 39 D HN 0.427 nan 8.370 nan 0.000 0.443 40 K N -0.051 120.379 120.400 0.050 0.000 3.278 40 K HA -0.130 4.192 4.320 0.003 0.000 0.270 40 K C -2.364 174.285 176.600 0.082 0.000 0.955 40 K CA 0.170 56.488 56.287 0.052 0.000 0.723 40 K CB -1.035 31.484 32.500 0.031 0.000 1.382 40 K HN 0.316 nan 8.250 nan 0.000 0.461 41 P HA 0.128 nan 4.420 nan 0.000 0.276 41 P C -0.426 177.011 177.300 0.228 0.000 1.253 41 P CA -0.118 63.142 63.100 0.266 0.000 0.766 41 P CB 1.290 33.193 31.700 0.338 0.000 0.845 42 V N 4.148 124.104 119.914 0.070 0.000 2.735 42 V HA 0.345 4.467 4.120 0.003 0.000 0.310 42 V C 0.463 176.057 176.094 -0.833 0.000 1.061 42 V CA -0.953 61.157 62.300 -0.316 0.000 0.913 42 V CB 2.344 34.057 31.823 -0.183 0.000 1.005 42 V HN 0.465 nan 8.190 nan 0.000 0.428 43 K N 2.680 122.223 120.400 -1.430 0.000 2.276 43 K HA 0.458 4.780 4.320 0.003 0.000 0.283 43 K C 0.164 176.386 176.600 -0.631 0.000 1.044 43 K CA -0.331 55.016 56.287 -1.566 0.000 0.944 43 K CB 0.845 32.582 32.500 -1.272 0.000 1.012 43 K HN 0.631 nan 8.250 nan 0.000 0.472 44 L N 2.288 123.275 121.223 -0.395 0.000 2.347 44 L HA 0.341 4.683 4.340 0.003 0.000 0.196 44 L C 0.464 177.272 176.870 -0.104 0.000 1.072 44 L CA 0.144 54.884 54.840 -0.167 0.000 0.817 44 L CB 0.288 42.311 42.059 -0.060 0.000 1.029 44 L HN 0.756 nan 8.230 nan 0.000 0.478 45 A N -1.115 121.668 122.820 -0.062 0.000 2.608 45 A HA 0.604 4.926 4.320 0.003 0.000 0.292 45 A C -1.219 176.344 177.584 -0.036 0.000 1.066 45 A CA -0.273 51.742 52.037 -0.038 0.000 0.676 45 A CB 1.735 20.788 19.000 0.088 0.000 1.277 45 A HN -0.123 nan 8.150 nan 0.000 0.413 46 S N 0.662 116.236 115.700 -0.211 0.000 2.776 46 S HA 0.668 5.140 4.470 0.003 0.000 0.284 46 S C -1.715 172.626 174.600 -0.431 0.000 1.160 46 S CA -0.445 57.656 58.200 -0.165 0.000 1.051 46 S CB 0.327 63.476 63.200 -0.084 0.000 1.037 46 S HN 0.684 nan 8.310 nan 0.000 0.485 47 H N 3.601 122.733 119.070 0.104 0.000 2.877 47 H HA 0.493 5.051 4.556 0.003 0.000 0.347 47 H C 0.514 175.904 175.328 0.104 0.000 1.042 47 H CA -0.440 55.665 56.048 0.095 0.000 1.276 47 H CB 1.511 31.336 29.762 0.106 0.000 1.681 47 H HN 0.777 nan 8.280 nan 0.000 0.521 48 R N 0.514 121.093 120.500 0.132 0.000 3.750 48 R HA -0.238 4.105 4.340 0.003 0.000 0.495 48 R C 1.088 177.296 176.300 -0.153 0.000 0.241 48 R CA 1.885 57.977 56.100 -0.012 0.000 1.551 48 R CB -0.751 29.551 30.300 0.004 0.000 0.956 48 R HN 0.741 nan 8.270 nan 0.000 0.584 49 E N 1.902 121.834 120.200 -0.447 0.000 2.465 49 E HA 0.024 4.376 4.350 0.003 0.000 0.191 49 E C -0.315 175.994 176.600 -0.486 0.000 1.053 49 E CA 0.505 56.621 56.400 -0.473 0.000 0.869 49 E CB 0.194 29.588 29.700 -0.511 0.000 0.977 49 E HN 0.325 nan 8.360 nan 0.000 0.483 50 F N 1.793 121.780 119.950 0.062 0.000 2.303 50 F HA 0.321 4.851 4.527 0.004 0.000 0.368 50 F C 0.180 176.031 175.800 0.086 0.000 1.105 50 F CA -0.621 57.425 58.000 0.077 0.000 1.153 50 F CB 1.363 40.420 39.000 0.096 0.000 1.362 50 F HN -0.329 nan 8.300 nan 0.000 0.511 51 T N 2.074 116.751 114.554 0.206 0.000 2.767 51 T HA 0.477 4.830 4.350 0.003 0.000 0.284 51 T C -0.007 174.843 174.700 0.251 0.000 0.973 51 T CA -0.439 61.778 62.100 0.195 0.000 0.996 51 T CB 0.963 69.923 68.868 0.153 0.000 0.927 51 T HN 0.408 nan 8.240 nan 0.000 0.456 52 T N 3.687 118.399 114.554 0.263 0.000 2.812 52 T HA 0.481 4.833 4.350 0.003 0.000 0.282 52 T C -1.052 173.837 174.700 0.314 0.000 0.990 52 T CA -0.625 61.628 62.100 0.254 0.000 0.960 52 T CB 0.691 69.657 68.868 0.163 0.000 0.948 52 T HN 0.442 nan 8.240 nan 0.000 0.438 53 W N 1.789 123.106 121.300 0.028 0.000 2.719 53 W HA 0.696 5.358 4.660 0.004 0.000 0.352 53 W C 0.256 176.783 176.519 0.013 0.000 1.085 53 W CA -1.168 56.186 57.345 0.016 0.000 1.187 53 W CB 1.232 30.698 29.460 0.011 0.000 1.417 53 W HN 0.398 nan 8.180 nan 0.000 0.557 54 R N 1.278 121.891 120.500 0.188 0.000 2.711 54 R HA 0.870 5.212 4.340 0.003 0.000 0.284 54 R C -0.662 175.723 176.300 0.141 0.000 0.968 54 R CA -0.349 55.822 56.100 0.118 0.000 0.924 54 R CB 1.665 31.989 30.300 0.041 0.000 1.162 54 R HN 0.653 nan 8.270 nan 0.000 0.465 55 A N 2.355 125.237 122.820 0.103 0.000 2.583 55 A HA 0.570 4.892 4.320 0.003 0.000 0.299 55 A C -1.550 176.063 177.584 0.048 0.000 1.258 55 A CA -0.662 51.429 52.037 0.090 0.000 0.682 55 A CB 1.675 20.736 19.000 0.103 0.000 1.332 55 A HN 0.677 nan 8.150 nan 0.000 0.485 56 E N -0.555 119.668 120.200 0.038 0.000 2.278 56 E HA 0.479 4.831 4.350 0.003 0.000 0.272 56 E C -2.212 174.398 176.600 0.015 0.000 0.890 56 E CA -0.608 55.805 56.400 0.022 0.000 0.770 56 E CB 2.316 32.027 29.700 0.019 0.000 1.212 56 E HN 0.350 nan 8.360 nan 0.000 0.415 57 L N 4.043 125.270 121.223 0.007 0.000 2.342 57 L HA 0.315 4.657 4.340 0.003 0.000 0.276 57 L C -0.841 176.028 176.870 -0.001 0.000 0.997 57 L CA -0.087 54.754 54.840 0.002 0.000 0.838 57 L CB 0.835 42.892 42.059 -0.003 0.000 1.224 57 L HN 0.516 nan 8.230 nan 0.000 0.416 58 D N 4.536 124.935 120.400 -0.001 0.000 2.708 58 D HA -0.211 4.432 4.640 0.003 0.000 0.236 58 D C 1.155 177.454 176.300 -0.002 0.000 1.146 58 D CA 1.394 55.393 54.000 -0.002 0.000 0.662 58 D CB -0.967 39.830 40.800 -0.005 0.000 1.059 58 D HN 1.161 nan 8.370 nan 0.000 0.428 59 G N -1.126 107.674 108.800 0.001 0.000 2.205 59 G HA2 -0.341 3.621 3.960 0.003 0.000 0.261 59 G HA3 -0.341 3.621 3.960 0.003 0.000 0.261 59 G C 0.284 175.183 174.900 -0.001 0.000 0.980 59 G CA 0.644 45.744 45.100 0.001 0.000 0.632 59 G HN 0.369 nan 8.290 nan 0.000 0.533 60 K N 1.350 121.748 120.400 -0.002 0.000 2.182 60 K HA 0.476 4.798 4.320 0.003 0.000 0.262 60 K C -2.602 173.996 176.600 -0.004 0.000 0.957 60 K CA -1.996 54.288 56.287 -0.006 0.000 0.842 60 K CB 2.447 34.941 32.500 -0.010 0.000 1.099 60 K HN 0.117 nan 8.250 nan 0.000 0.438 61 P HA 0.134 nan 4.420 nan 0.000 0.276 61 P C -0.498 176.799 177.300 -0.006 0.000 1.235 61 P CA -0.312 62.788 63.100 -0.001 0.000 0.772 61 P CB 0.785 32.483 31.700 -0.003 0.000 0.871 62 V N 5.050 124.967 119.914 0.004 0.000 2.680 62 V HA 0.350 4.472 4.120 0.003 0.000 0.309 62 V C 0.383 176.488 176.094 0.019 0.000 1.052 62 V CA -0.855 61.444 62.300 -0.002 0.000 0.908 62 V CB 2.273 34.097 31.823 0.001 0.000 1.001 62 V HN 0.419 nan 8.190 nan 0.000 0.431 63 I N 4.119 124.693 120.570 0.007 0.000 2.428 63 I HA 0.479 4.651 4.170 0.003 0.000 0.296 63 I C -0.174 175.977 176.117 0.057 0.000 0.985 63 I CA -0.310 61.013 61.300 0.039 0.000 1.260 63 I CB 1.882 39.893 38.000 0.019 0.000 1.389 63 I HN 0.280 nan 8.210 nan 0.000 0.484 64 V N 5.387 125.364 119.914 0.105 0.000 2.495 64 V HA 0.492 4.614 4.120 0.003 0.000 0.298 64 V C -0.439 175.738 176.094 0.139 0.000 1.031 64 V CA -0.517 61.843 62.300 0.100 0.000 0.871 64 V CB 2.138 34.005 31.823 0.073 0.000 0.988 64 V HN 0.896 nan 8.190 nan 0.000 0.432 65 C N 4.595 123.972 119.300 0.129 0.000 2.705 65 C HA 0.600 5.062 4.460 0.003 0.000 0.369 65 C C 0.358 175.446 174.990 0.164 0.000 1.069 65 C CA -0.446 58.671 59.018 0.165 0.000 1.260 65 C CB 0.817 28.658 27.740 0.169 0.000 1.764 65 C HN 1.085 nan 8.230 nan 0.000 0.469 66 S N 3.381 119.181 115.700 0.166 0.000 2.576 66 S HA 0.379 4.851 4.470 0.003 0.000 0.276 66 S C 0.972 175.707 174.600 0.225 0.000 1.339 66 S CA 0.450 58.731 58.200 0.135 0.000 1.039 66 S CB 1.339 64.579 63.200 0.066 0.000 0.902 66 S HN 1.069 nan 8.310 nan 0.000 0.516 67 T N -1.231 113.416 114.554 0.155 0.000 3.014 67 T HA 0.514 4.866 4.350 0.003 0.000 0.250 67 T C 1.204 175.947 174.700 0.071 0.000 1.060 67 T CA 0.279 62.504 62.100 0.210 0.000 1.040 67 T CB -0.928 68.015 68.868 0.124 0.000 0.971 67 T HN 1.895 nan 8.240 nan 0.000 0.497 68 G N 1.578 110.347 108.800 -0.051 0.000 2.796 68 G HA2 -0.138 3.824 3.960 0.003 0.000 0.226 68 G HA3 -0.138 3.824 3.960 0.003 0.000 0.226 68 G C -0.565 174.308 174.900 -0.046 0.000 1.381 68 G CA -0.465 44.571 45.100 -0.108 0.000 0.867 68 G HN 0.650 nan 8.290 nan 0.000 0.552 69 I N 2.049 122.586 120.570 -0.056 0.000 2.371 69 I HA 0.545 4.717 4.170 0.003 0.000 0.290 69 I C 1.023 177.129 176.117 -0.017 0.000 1.028 69 I CA 1.192 62.473 61.300 -0.032 0.000 1.345 69 I CB 0.848 38.821 38.000 -0.045 0.000 1.407 69 I HN 1.910 nan 8.210 nan 0.000 0.501 70 G N 3.702 112.501 108.800 -0.002 0.000 2.640 70 G HA2 -0.009 3.954 3.960 0.003 0.000 0.686 70 G HA3 -0.009 3.954 3.960 0.003 0.000 0.686 70 G C 0.478 175.383 174.900 0.008 0.000 1.229 70 G CA -0.521 44.581 45.100 0.003 0.000 0.796 70 G HN 0.922 nan 8.290 nan 0.000 0.654 71 G N 1.144 109.945 108.800 0.003 0.000 2.469 71 G HA2 -0.026 3.936 3.960 0.003 0.000 0.219 71 G HA3 -0.026 3.936 3.960 0.003 0.000 0.219 71 G C 0.152 175.055 174.900 0.005 0.000 1.150 71 G CA 2.219 47.319 45.100 -0.001 0.000 0.763 71 G HN 0.683 nan 8.290 nan 0.000 0.561 72 P HA -0.124 nan 4.420 nan 0.000 0.214 72 P C 2.456 179.782 177.300 0.042 0.000 1.163 72 P CA 2.472 65.575 63.100 0.006 0.000 0.883 72 P CB -0.280 31.419 31.700 -0.002 0.000 0.788 73 S N -2.187 113.555 115.700 0.069 0.000 2.428 73 S HA -0.094 4.378 4.470 0.003 0.000 0.230 73 S C 1.931 176.659 174.600 0.213 0.000 1.014 73 S CA 1.579 59.889 58.200 0.183 0.000 0.957 73 S CB -1.933 61.343 63.200 0.126 0.000 0.784 73 S HN 0.076 nan 8.310 nan 0.000 0.499 74 T N 3.173 117.788 114.554 0.102 0.000 2.665 74 T HA -0.147 4.205 4.350 0.003 0.000 0.268 74 T C 2.331 177.020 174.700 -0.018 0.000 1.035 74 T CA 2.040 64.168 62.100 0.047 0.000 1.151 74 T CB -0.767 68.100 68.868 -0.002 0.000 0.862 74 T HN 0.806 nan 8.240 nan 0.000 0.438 75 S N 1.086 116.781 115.700 -0.008 0.000 2.402 75 S HA -0.010 4.462 4.470 0.003 0.000 0.229 75 S C 2.092 176.682 174.600 -0.017 0.000 1.021 75 S CA 0.718 58.914 58.200 -0.007 0.000 0.974 75 S CB -0.733 62.554 63.200 0.145 0.000 0.800 75 S HN 0.498 nan 8.310 nan 0.000 0.484 76 I N 2.150 122.697 120.570 -0.039 0.000 2.179 76 I HA -0.135 4.038 4.170 0.003 0.000 0.242 76 I C 3.076 179.058 176.117 -0.225 0.000 1.088 76 I CA 1.264 62.478 61.300 -0.145 0.000 1.357 76 I CB -0.587 37.245 38.000 -0.280 0.000 1.051 76 I HN 0.451 nan 8.210 nan 0.000 0.409 77 A N 0.065 122.742 122.820 -0.238 0.000 1.930 77 A HA -0.107 4.215 4.320 0.003 0.000 0.217 77 A C 2.386 179.913 177.584 -0.095 0.000 1.175 77 A CA 1.377 53.269 52.037 -0.241 0.000 0.627 77 A CB -0.792 18.177 19.000 -0.051 0.000 0.815 77 A HN 0.235 nan 8.150 nan 0.000 0.443 78 V N 0.172 119.991 119.914 -0.158 0.000 2.379 78 V HA -0.199 3.923 4.120 0.003 0.000 0.245 78 V C 2.610 178.595 176.094 -0.183 0.000 1.044 78 V CA 2.324 64.411 62.300 -0.355 0.000 1.036 78 V CB -0.583 30.836 31.823 -0.672 0.000 0.664 78 V HN 0.746 nan 8.190 nan 0.000 0.453 79 E N 0.997 121.129 120.200 -0.113 0.000 2.051 79 E HA -0.230 4.122 4.350 0.003 0.000 0.192 79 E C 2.077 178.695 176.600 0.031 0.000 0.991 79 E CA 1.854 58.244 56.400 -0.016 0.000 0.799 79 E CB -0.282 29.440 29.700 0.036 0.000 0.748 79 E HN 0.657 nan 8.360 nan 0.000 0.449 80 E N -0.231 119.973 120.200 0.007 0.000 2.152 80 E HA -0.068 4.284 4.350 0.003 0.000 0.192 80 E C 2.186 178.820 176.600 0.057 0.000 0.983 80 E CA 0.740 57.155 56.400 0.025 0.000 0.818 80 E CB -0.058 29.633 29.700 -0.016 0.000 0.758 80 E HN 0.306 nan 8.360 nan 0.000 0.467 81 L N 0.471 121.753 121.223 0.100 0.000 2.093 81 L HA -0.127 4.215 4.340 0.003 0.000 0.208 81 L C 2.525 179.510 176.870 0.190 0.000 1.085 81 L CA 0.836 55.776 54.840 0.167 0.000 0.755 81 L CB -0.337 41.908 42.059 0.309 0.000 0.904 81 L HN 0.133 nan 8.230 nan 0.000 0.435 82 A N -0.537 122.431 122.820 0.246 0.000 1.930 82 A HA -0.225 4.097 4.320 0.003 0.000 0.217 82 A C 2.209 179.857 177.584 0.106 0.000 1.175 82 A CA 1.313 53.474 52.037 0.207 0.000 0.627 82 A CB -0.367 18.744 19.000 0.185 0.000 0.815 82 A HN 0.463 nan 8.150 nan 0.000 0.443 83 Q N -0.996 118.854 119.800 0.083 0.000 2.170 83 Q HA -0.083 4.259 4.340 0.003 0.000 0.203 83 Q C 1.284 177.312 176.000 0.047 0.000 0.976 83 Q CA 0.878 56.715 55.803 0.058 0.000 0.858 83 Q CB -0.177 28.593 28.738 0.052 0.000 0.907 83 Q HN 0.457 nan 8.270 nan 0.000 0.433 84 L N -1.173 120.080 121.223 0.049 0.000 2.599 84 L HA 0.105 4.447 4.340 0.003 0.000 0.230 84 L C 1.322 178.205 176.870 0.021 0.000 1.141 84 L CA 1.513 56.373 54.840 0.033 0.000 0.877 84 L CB -0.276 41.803 42.059 0.033 0.000 1.009 84 L HN 0.400 nan 8.230 nan 0.000 0.447 85 G N -1.249 107.567 108.800 0.026 0.000 2.175 85 G HA2 -0.179 3.783 3.960 0.003 0.000 0.182 85 G HA3 -0.179 3.783 3.960 0.003 0.000 0.182 85 G C 0.305 175.189 174.900 -0.026 0.000 1.003 85 G CA -0.511 44.593 45.100 0.007 0.000 0.666 85 G HN 0.079 nan 8.290 nan 0.000 0.506 86 I N 1.202 121.745 120.570 -0.046 0.000 2.533 86 I HA 0.309 4.481 4.170 0.003 0.000 0.284 86 I C 1.353 177.367 176.117 -0.173 0.000 1.109 86 I CA 0.085 61.264 61.300 -0.203 0.000 1.412 86 I CB 1.060 38.827 38.000 -0.388 0.000 1.396 86 I HN 0.086 nan 8.210 nan 0.000 0.543 87 R N 3.089 123.470 120.500 -0.198 0.000 2.344 87 R HA 0.181 4.524 4.340 0.003 0.000 0.209 87 R C -0.056 176.186 176.300 -0.096 0.000 0.886 87 R CA 0.286 56.345 56.100 -0.068 0.000 1.040 87 R CB 0.384 30.670 30.300 -0.023 0.000 1.114 87 R HN 0.517 nan 8.270 nan 0.000 0.547 88 T N 1.239 115.615 114.554 -0.297 0.000 2.824 88 T HA 0.585 4.937 4.350 0.003 0.000 0.282 88 T C -0.880 173.551 174.700 -0.449 0.000 0.993 88 T CA -0.280 61.701 62.100 -0.200 0.000 0.967 88 T CB 1.268 70.065 68.868 -0.118 0.000 0.960 88 T HN -0.158 nan 8.240 nan 0.000 0.441 89 F N 2.451 122.396 119.950 -0.009 0.000 2.507 89 F HA 0.549 5.078 4.527 0.003 0.000 0.328 89 F C -0.325 175.468 175.800 -0.011 0.000 1.136 89 F CA -1.038 56.956 58.000 -0.010 0.000 0.930 89 F CB 1.407 40.397 39.000 -0.017 0.000 1.166 89 F HN 0.206 nan 8.300 nan 0.000 0.436 90 L N 4.312 125.612 121.223 0.127 0.000 2.318 90 L HA 0.514 4.856 4.340 0.003 0.000 0.277 90 L C -0.050 176.865 176.870 0.075 0.000 1.008 90 L CA -0.664 54.219 54.840 0.072 0.000 0.846 90 L CB 1.699 43.772 42.059 0.023 0.000 1.220 90 L HN 0.600 nan 8.230 nan 0.000 0.423 91 R N 3.997 124.536 120.500 0.065 0.000 2.390 91 R HA 0.464 4.806 4.340 0.003 0.000 0.291 91 R C -0.874 175.442 176.300 0.027 0.000 1.070 91 R CA -0.373 55.757 56.100 0.049 0.000 1.014 91 R CB 1.175 31.497 30.300 0.036 0.000 1.007 91 R HN 0.516 nan 8.270 nan 0.000 0.466 92 I N 4.348 124.932 120.570 0.023 0.000 2.418 92 I HA 0.516 4.689 4.170 0.003 0.000 0.287 92 I C -0.783 175.341 176.117 0.012 0.000 1.008 92 I CA -0.076 61.231 61.300 0.011 0.000 1.104 92 I CB 1.254 39.256 38.000 0.003 0.000 1.264 92 I HN 0.872 nan 8.210 nan 0.000 0.438 93 G N 4.794 113.601 108.800 0.012 0.000 3.015 93 G HA2 0.681 4.643 3.960 0.003 0.000 0.281 93 G HA3 0.681 4.643 3.960 0.003 0.000 0.281 93 G C -0.798 174.112 174.900 0.017 0.000 1.386 93 G CA -0.406 44.702 45.100 0.014 0.000 0.959 93 G HN 0.590 nan 8.290 nan 0.000 0.522 94 T N -2.790 111.778 114.554 0.023 0.000 2.944 94 T HA 0.750 5.102 4.350 0.003 0.000 0.284 94 T C -0.245 174.480 174.700 0.042 0.000 1.010 94 T CA -0.625 61.494 62.100 0.031 0.000 1.025 94 T CB 2.001 70.888 68.868 0.032 0.000 1.079 94 T HN 0.882 nan 8.240 nan 0.000 0.516 95 T N -0.666 113.914 114.554 0.043 0.000 2.886 95 T HA 0.596 4.948 4.350 0.003 0.000 0.330 95 T C -0.719 174.003 174.700 0.036 0.000 1.488 95 T CA -0.418 61.707 62.100 0.042 0.000 1.054 95 T CB 1.197 70.081 68.868 0.025 0.000 1.348 95 T HN 1.171 nan 8.240 nan 0.000 0.489 96 G N 1.665 110.487 108.800 0.038 0.000 2.335 96 G HA2 0.660 4.623 3.960 0.003 0.000 0.316 96 G HA3 0.660 4.623 3.960 0.003 0.000 0.316 96 G C -0.004 174.905 174.900 0.016 0.000 1.129 96 G CA -0.160 44.957 45.100 0.028 0.000 0.899 96 G HN 0.986 nan 8.290 nan 0.000 0.448 97 A N 2.197 125.004 122.820 -0.022 0.000 2.371 97 A HA 0.552 4.874 4.320 0.003 0.000 0.257 97 A C 1.128 178.674 177.584 -0.063 0.000 1.089 97 A CA -0.490 51.502 52.037 -0.076 0.000 0.794 97 A CB 0.325 19.253 19.000 -0.121 0.000 1.029 97 A HN 1.246 nan 8.150 nan 0.000 0.488 98 I N -2.067 118.443 120.570 -0.099 0.000 4.154 98 I HA 0.225 4.397 4.170 0.003 0.000 0.334 98 I C -0.148 175.926 176.117 -0.071 0.000 1.371 98 I CA -0.243 61.019 61.300 -0.063 0.000 1.110 98 I CB 0.161 38.110 38.000 -0.085 0.000 1.085 98 I HN 0.351 nan 8.210 nan 0.000 0.398 99 Q N 2.302 122.018 119.800 -0.140 0.000 2.230 99 Q HA 0.363 4.706 4.340 0.003 0.000 0.253 99 Q C -1.838 174.060 176.000 -0.170 0.000 0.919 99 Q CA -1.941 53.773 55.803 -0.148 0.000 0.908 99 Q CB 1.720 30.294 28.738 -0.272 0.000 1.245 99 Q HN 0.030 nan 8.270 nan 0.000 0.437 100 P HA -0.143 nan 4.420 nan 0.000 0.219 100 P C 0.874 178.170 177.300 -0.007 0.000 1.150 100 P CA 1.410 64.508 63.100 -0.003 0.000 0.814 100 P CB 0.058 31.791 31.700 0.055 0.000 0.787 101 H N -1.341 117.704 119.070 -0.042 0.000 2.547 101 H HA 0.144 4.701 4.556 0.002 0.000 0.272 101 H C 0.563 175.861 175.328 -0.049 0.000 0.989 101 H CA 0.018 56.051 56.048 -0.025 0.000 1.214 101 H CB -0.766 28.994 29.762 -0.003 0.000 1.389 101 H HN 0.141 nan 8.280 nan 0.000 0.577 102 I N 3.312 123.574 120.570 -0.514 0.000 2.352 102 I HA 0.045 4.217 4.170 0.003 0.000 0.290 102 I C -0.161 175.868 176.117 -0.147 0.000 1.036 102 I CA -0.357 60.683 61.300 -0.434 0.000 1.336 102 I CB 0.664 38.278 38.000 -0.644 0.000 1.407 102 I HN 0.082 nan 8.210 nan 0.000 0.497 103 N N 5.142 123.831 118.700 -0.019 0.000 2.492 103 N HA 0.308 5.050 4.740 0.003 0.000 0.289 103 N C -0.447 175.075 175.510 0.020 0.000 1.133 103 N CA -0.608 52.449 53.050 0.012 0.000 0.961 103 N CB 1.978 40.492 38.487 0.045 0.000 1.186 103 N HN 0.166 nan 8.380 nan 0.000 0.493 104 V N 0.988 120.912 119.914 0.016 0.000 2.617 104 V HA 0.176 4.298 4.120 0.003 0.000 0.304 104 V C 1.531 177.645 176.094 0.033 0.000 1.040 104 V CA 1.679 63.992 62.300 0.021 0.000 1.149 104 V CB 0.139 31.972 31.823 0.016 0.000 0.914 104 V HN 1.059 nan 8.190 nan 0.000 0.487 105 G N 3.865 112.691 108.800 0.044 0.000 2.254 105 G HA2 -0.186 3.776 3.960 0.003 0.000 0.225 105 G HA3 -0.186 3.776 3.960 0.003 0.000 0.225 105 G C -0.015 174.957 174.900 0.120 0.000 1.003 105 G CA 0.043 45.179 45.100 0.060 0.000 0.622 105 G HN 0.672 nan 8.290 nan 0.000 0.507 106 D N 0.285 120.752 120.400 0.111 0.000 2.368 106 D HA 0.493 5.135 4.640 0.003 0.000 0.240 106 D C 0.547 176.919 176.300 0.120 0.000 1.169 106 D CA 0.107 54.191 54.000 0.140 0.000 0.906 106 D CB 1.608 42.531 40.800 0.204 0.000 1.187 106 D HN 0.255 nan 8.370 nan 0.000 0.435 107 V N 1.764 121.733 119.914 0.091 0.000 2.513 107 V HA 0.378 4.500 4.120 0.003 0.000 0.299 107 V C -0.040 176.094 176.094 0.065 0.000 1.035 107 V CA -0.748 61.577 62.300 0.042 0.000 0.889 107 V CB 1.359 33.158 31.823 -0.040 0.000 0.988 107 V HN 0.270 nan 8.190 nan 0.000 0.440 108 L N 5.130 126.383 121.223 0.050 0.000 2.325 108 L HA 0.611 4.953 4.340 0.003 0.000 0.281 108 L C -0.708 176.173 176.870 0.018 0.000 1.004 108 L CA -0.774 54.099 54.840 0.054 0.000 0.823 108 L CB 1.929 44.010 42.059 0.036 0.000 1.236 108 L HN 0.337 nan 8.230 nan 0.000 0.415 109 V N 1.714 121.636 119.914 0.014 0.000 2.407 109 V HA 0.300 4.422 4.120 0.003 0.000 0.278 109 V C 0.413 176.507 176.094 0.001 0.000 1.037 109 V CA -0.370 61.928 62.300 -0.003 0.000 0.900 109 V CB 1.592 33.404 31.823 -0.018 0.000 0.983 109 V HN 0.718 nan 8.190 nan 0.000 0.459 110 T N 3.503 118.054 114.554 -0.005 0.000 2.743 110 T HA 0.208 4.560 4.350 0.003 0.000 0.293 110 T C 1.327 176.024 174.700 -0.004 0.000 0.945 110 T CA 0.164 62.258 62.100 -0.009 0.000 1.030 110 T CB 1.173 70.032 68.868 -0.014 0.000 0.912 110 T HN 0.983 nan 8.240 nan 0.000 0.483 111 T N 0.923 115.476 114.554 -0.001 0.000 2.937 111 T HA 0.453 4.805 4.350 0.003 0.000 0.260 111 T C 0.765 175.468 174.700 0.005 0.000 1.051 111 T CA 0.304 62.410 62.100 0.010 0.000 1.141 111 T CB 0.154 69.032 68.868 0.018 0.000 0.879 111 T HN 0.740 nan 8.240 nan 0.000 0.459 112 A N -0.101 122.712 122.820 -0.010 0.000 2.601 112 A HA 0.686 5.008 4.320 0.003 0.000 0.291 112 A C -1.112 176.447 177.584 -0.040 0.000 1.075 112 A CA -0.829 51.197 52.037 -0.018 0.000 0.671 112 A CB 1.302 20.289 19.000 -0.022 0.000 1.277 112 A HN 0.181 nan 8.150 nan 0.000 0.417 113 S N -0.175 115.499 115.700 -0.043 0.000 2.500 113 S HA 0.553 5.025 4.470 0.003 0.000 0.301 113 S C -0.436 174.106 174.600 -0.096 0.000 1.092 113 S CA -0.496 57.660 58.200 -0.073 0.000 1.030 113 S CB 1.634 64.806 63.200 -0.047 0.000 1.031 113 S HN 0.884 nan 8.310 nan 0.000 0.483 114 V N 3.959 123.762 119.914 -0.185 0.000 2.485 114 V HA 0.124 4.246 4.120 0.003 0.000 0.287 114 V C 0.587 176.599 176.094 -0.136 0.000 1.022 114 V CA 0.127 62.280 62.300 -0.245 0.000 1.067 114 V CB -0.274 31.192 31.823 -0.595 0.000 0.967 114 V HN 0.691 nan 8.190 nan 0.000 0.479 115 R N 5.636 126.112 120.500 -0.040 0.000 2.612 115 R HA 0.321 4.663 4.340 0.003 0.000 0.273 115 R C 0.070 176.422 176.300 0.085 0.000 1.376 115 R CA -0.115 56.004 56.100 0.031 0.000 1.171 115 R CB 0.069 30.409 30.300 0.067 0.000 1.151 115 R HN 0.672 nan 8.270 nan 0.000 0.560 116 L N 2.329 123.611 121.223 0.099 0.000 2.848 116 L HA 0.154 4.497 4.340 0.003 0.000 0.240 116 L C 0.181 177.148 176.870 0.163 0.000 1.232 116 L CA -0.300 54.670 54.840 0.216 0.000 1.031 116 L CB -0.667 41.564 42.059 0.286 0.000 1.338 116 L HN 0.545 nan 8.230 nan 0.000 0.509 117 D N -1.236 119.230 120.400 0.110 0.000 2.467 117 D HA 0.306 4.948 4.640 0.003 0.000 0.245 117 D C 0.760 177.107 176.300 0.078 0.000 1.038 117 D CA -0.396 53.650 54.000 0.076 0.000 1.038 117 D CB 1.944 42.771 40.800 0.045 0.000 1.278 117 D HN -0.069 nan 8.370 nan 0.000 0.564 118 G N -1.022 107.803 108.800 0.041 0.000 2.673 118 G HA2 0.211 4.173 3.960 0.003 0.000 0.208 118 G HA3 0.211 4.173 3.960 0.003 0.000 0.208 118 G C 1.279 176.149 174.900 -0.050 0.000 1.128 118 G CA 0.576 45.695 45.100 0.032 0.000 0.805 118 G HN 0.612 nan 8.290 nan 0.000 0.526 119 A N 1.675 124.423 122.820 -0.121 0.000 1.968 119 A HA 0.037 4.359 4.320 0.003 0.000 0.217 119 A C 2.657 180.287 177.584 0.077 0.000 1.169 119 A CA 2.208 54.109 52.037 -0.227 0.000 0.638 119 A CB -0.620 18.322 19.000 -0.097 0.000 0.812 119 A HN 0.672 nan 8.150 nan 0.000 0.446 120 S N 0.352 116.133 115.700 0.135 0.000 2.400 120 S HA -0.128 4.344 4.470 0.003 0.000 0.232 120 S C 1.707 176.456 174.600 0.248 0.000 1.025 120 S CA 1.499 59.828 58.200 0.215 0.000 0.993 120 S CB -0.755 62.521 63.200 0.128 0.000 0.808 120 S HN 0.460 nan 8.310 nan 0.000 0.478 121 L N 0.731 122.077 121.223 0.204 0.000 2.362 121 L HA 0.011 4.353 4.340 0.003 0.000 0.219 121 L C 2.332 179.314 176.870 0.187 0.000 1.134 121 L CA 1.046 56.001 54.840 0.192 0.000 0.807 121 L CB -0.717 41.453 42.059 0.185 0.000 0.927 121 L HN 0.498 nan 8.230 nan 0.000 0.447 122 H N -1.704 117.324 119.070 -0.071 0.000 2.555 122 H HA 0.008 4.567 4.556 0.004 0.000 0.269 122 H C 1.251 176.228 175.328 -0.585 0.000 0.988 122 H CA 0.555 56.414 56.048 -0.315 0.000 1.178 122 H CB 0.382 29.894 29.762 -0.417 0.000 1.373 122 H HN 0.345 nan 8.280 nan 0.000 0.588 123 F N -0.296 119.682 119.950 0.047 0.000 2.711 123 F HA 0.445 4.974 4.527 0.003 0.000 0.296 123 F C 0.805 176.524 175.800 -0.135 0.000 1.096 123 F CA 0.022 57.992 58.000 -0.051 0.000 1.280 123 F CB 1.091 40.049 39.000 -0.071 0.000 1.060 123 F HN -0.027 nan 8.300 nan 0.000 0.608 124 A N 0.235 123.084 122.820 0.048 0.000 2.594 124 A HA 0.611 4.933 4.320 0.003 0.000 0.296 124 A C -2.836 174.773 177.584 0.041 0.000 1.061 124 A CA -1.296 50.699 52.037 -0.070 0.000 0.689 124 A CB 0.574 19.356 19.000 -0.363 0.000 1.280 124 A HN -0.185 nan 8.150 nan 0.000 0.406 125 P HA 0.186 nan 4.420 nan 0.000 0.273 125 P C 0.855 178.237 177.300 0.138 0.000 1.250 125 P CA -0.355 62.797 63.100 0.087 0.000 0.793 125 P CB 0.633 32.378 31.700 0.075 0.000 1.011 126 L N 1.171 122.464 121.223 0.117 0.000 2.127 126 L HA -0.181 4.161 4.340 0.003 0.000 0.211 126 L C 2.190 179.140 176.870 0.134 0.000 1.089 126 L CA 1.846 56.760 54.840 0.124 0.000 0.757 126 L CB -1.384 40.735 42.059 0.100 0.000 0.899 126 L HN 0.444 nan 8.230 nan 0.000 0.434 127 E N -1.153 119.124 120.200 0.129 0.000 2.338 127 E HA -0.239 4.113 4.350 0.003 0.000 0.197 127 E C 0.807 177.478 176.600 0.119 0.000 1.007 127 E CA 0.058 56.521 56.400 0.106 0.000 0.849 127 E CB -0.751 29.001 29.700 0.087 0.000 0.774 127 E HN 0.411 nan 8.360 nan 0.000 0.506 128 F N 4.354 124.326 119.950 0.037 0.000 2.495 128 F HA 0.176 4.705 4.527 0.003 0.000 0.365 128 F C -1.971 173.847 175.800 0.030 0.000 1.090 128 F CA -2.433 55.588 58.000 0.035 0.000 1.235 128 F CB 0.654 39.680 39.000 0.044 0.000 1.119 128 F HN -0.152 nan 8.300 nan 0.000 0.562 129 P HA 0.149 nan 4.420 nan 0.000 0.281 129 P C -1.208 176.086 177.300 -0.010 0.000 1.252 129 P CA -0.392 62.601 63.100 -0.178 0.000 0.778 129 P CB 1.231 32.768 31.700 -0.271 0.000 0.895 130 A N 4.095 126.954 122.820 0.064 0.000 3.026 130 A HA 0.251 4.573 4.320 0.003 0.000 0.272 130 A C 0.279 177.884 177.584 0.036 0.000 1.782 130 A CA -0.291 51.799 52.037 0.088 0.000 1.451 130 A CB -0.945 18.090 19.000 0.058 0.000 1.081 130 A HN 0.469 nan 8.150 nan 0.000 0.611 131 V N 1.686 121.621 119.914 0.035 0.000 2.532 131 V HA 0.690 4.812 4.120 0.003 0.000 0.295 131 V C 0.635 176.754 176.094 0.042 0.000 1.041 131 V CA -0.181 62.128 62.300 0.015 0.000 0.926 131 V CB 1.456 33.265 31.823 -0.023 0.000 0.992 131 V HN 0.885 nan 8.190 nan 0.000 0.457 132 A N 4.141 126.984 122.820 0.037 0.000 2.322 132 A HA 0.421 4.743 4.320 0.003 0.000 0.269 132 A C 0.003 177.628 177.584 0.069 0.000 1.094 132 A CA -0.324 51.740 52.037 0.044 0.000 0.807 132 A CB 0.247 19.264 19.000 0.027 0.000 1.047 132 A HN 1.015 nan 8.150 nan 0.000 0.487 133 D N 0.198 120.641 120.400 0.072 0.000 2.424 133 D HA 0.083 4.725 4.640 0.003 0.000 0.244 133 D C 0.675 177.038 176.300 0.106 0.000 1.134 133 D CA 0.098 54.157 54.000 0.098 0.000 0.881 133 D CB 0.153 41.002 40.800 0.082 0.000 1.191 133 D HN 0.409 nan 8.370 nan 0.000 0.445 134 F N 2.981 122.938 119.950 0.011 0.000 2.186 134 F HA -0.061 4.468 4.527 0.003 0.000 0.299 134 F C 1.754 177.557 175.800 0.005 0.000 1.090 134 F CA 1.249 59.252 58.000 0.005 0.000 1.307 134 F CB 0.133 39.135 39.000 0.003 0.000 1.019 134 F HN 0.520 nan 8.300 nan 0.000 0.489 135 E N -0.458 119.715 120.200 -0.044 0.000 2.072 135 E HA -0.199 4.153 4.350 0.003 0.000 0.191 135 E C 2.335 178.841 176.600 -0.157 0.000 0.985 135 E CA 1.450 57.764 56.400 -0.142 0.000 0.801 135 E CB -0.423 29.284 29.700 0.012 0.000 0.750 135 E HN 0.448 nan 8.360 nan 0.000 0.452 136 C N 0.372 119.623 119.300 -0.081 0.000 2.446 136 C HA -0.089 4.373 4.460 0.003 0.000 0.277 136 C C 2.840 177.770 174.990 -0.100 0.000 1.275 136 C CA 1.026 60.005 59.018 -0.065 0.000 1.727 136 C CB -0.868 26.864 27.740 -0.013 0.000 2.010 136 C HN 0.496 nan 8.230 nan 0.000 0.486 137 T N 0.548 115.027 114.554 -0.125 0.000 2.788 137 T HA -0.145 4.207 4.350 0.003 0.000 0.268 137 T C 1.810 176.393 174.700 -0.193 0.000 1.044 137 T CA 2.059 64.081 62.100 -0.129 0.000 1.139 137 T CB -0.444 68.365 68.868 -0.099 0.000 0.867 137 T HN 0.593 nan 8.240 nan 0.000 0.454 138 T N 2.115 116.468 114.554 -0.335 0.000 2.674 138 T HA -0.069 4.283 4.350 0.003 0.000 0.265 138 T C 2.421 177.007 174.700 -0.190 0.000 1.039 138 T CA 1.289 63.188 62.100 -0.334 0.000 1.150 138 T CB -0.640 67.915 68.868 -0.521 0.000 0.864 138 T HN 0.431 nan 8.240 nan 0.000 0.427 139 A N 1.019 123.742 122.820 -0.161 0.000 1.908 139 A HA -0.037 4.285 4.320 0.003 0.000 0.218 139 A C 2.328 179.860 177.584 -0.086 0.000 1.181 139 A CA 1.357 53.331 52.037 -0.104 0.000 0.627 139 A CB -0.895 18.056 19.000 -0.083 0.000 0.818 139 A HN 0.480 nan 8.150 nan 0.000 0.445 140 L N -0.833 120.338 121.223 -0.086 0.000 2.056 140 L HA -0.136 4.206 4.340 0.003 0.000 0.207 140 L C 2.534 179.359 176.870 -0.075 0.000 1.078 140 L CA 0.977 55.775 54.840 -0.071 0.000 0.749 140 L CB -0.436 41.588 42.059 -0.059 0.000 0.901 140 L HN 0.252 nan 8.230 nan 0.000 0.433 141 V N -0.308 119.556 119.914 -0.082 0.000 2.358 141 V HA -0.249 3.873 4.120 0.003 0.000 0.246 141 V C 2.269 178.320 176.094 -0.072 0.000 1.047 141 V CA 1.718 63.973 62.300 -0.075 0.000 1.035 141 V CB -0.425 31.353 31.823 -0.074 0.000 0.658 141 V HN 0.439 nan 8.190 nan 0.000 0.452 142 E N 0.088 120.242 120.200 -0.076 0.000 2.204 142 E HA -0.112 4.240 4.350 0.003 0.000 0.194 142 E C 2.243 178.807 176.600 -0.060 0.000 0.989 142 E CA 1.046 57.408 56.400 -0.064 0.000 0.824 142 E CB -0.224 29.438 29.700 -0.064 0.000 0.756 142 E HN 0.610 nan 8.360 nan 0.000 0.477 143 A N 1.272 124.053 122.820 -0.065 0.000 1.929 143 A HA 0.009 4.331 4.320 0.003 0.000 0.216 143 A C 2.345 179.882 177.584 -0.077 0.000 1.176 143 A CA 1.301 53.300 52.037 -0.064 0.000 0.628 143 A CB -0.364 18.597 19.000 -0.064 0.000 0.816 143 A HN 0.276 nan 8.150 nan 0.000 0.444 144 A N -0.253 122.514 122.820 -0.088 0.000 1.930 144 A HA -0.097 4.225 4.320 0.003 0.000 0.217 144 A C 2.044 179.577 177.584 -0.085 0.000 1.175 144 A CA 2.062 54.034 52.037 -0.108 0.000 0.627 144 A CB -0.367 18.568 19.000 -0.109 0.000 0.815 144 A HN 0.411 nan 8.150 nan 0.000 0.443 145 K N 0.664 121.024 120.400 -0.066 0.000 2.020 145 K HA -0.153 4.169 4.320 0.003 0.000 0.212 145 K C 2.356 178.931 176.600 -0.040 0.000 1.050 145 K CA 1.967 58.224 56.287 -0.050 0.000 0.929 145 K CB -0.310 32.164 32.500 -0.043 0.000 0.714 145 K HN 0.642 nan 8.250 nan 0.000 0.443 146 S N 0.114 115.789 115.700 -0.041 0.000 2.453 146 S HA -0.099 4.373 4.470 0.003 0.000 0.231 146 S C 1.718 176.303 174.600 -0.025 0.000 1.005 146 S CA 0.993 59.175 58.200 -0.030 0.000 0.949 146 S CB -0.518 62.665 63.200 -0.029 0.000 0.774 146 S HN 0.429 nan 8.310 nan 0.000 0.510 147 I N -2.253 118.295 120.570 -0.036 0.000 3.956 147 I HA 0.624 4.796 4.170 0.003 0.000 0.333 147 I C 1.324 177.443 176.117 0.003 0.000 1.302 147 I CA 0.247 61.535 61.300 -0.020 0.000 1.122 147 I CB -0.201 37.772 38.000 -0.045 0.000 1.013 147 I HN 0.247 nan 8.210 nan 0.000 0.405 148 G N 1.212 110.005 108.800 -0.011 0.000 2.143 148 G HA2 -0.217 3.745 3.960 0.003 0.000 0.248 148 G HA3 -0.217 3.745 3.960 0.003 0.000 0.248 148 G C 0.495 175.413 174.900 0.031 0.000 0.991 148 G CA 0.040 45.146 45.100 0.010 0.000 0.689 148 G HN 1.024 nan 8.290 nan 0.000 0.522 149 A N 0.272 123.084 122.820 -0.014 0.000 2.462 149 A HA 0.627 4.949 4.320 0.003 0.000 0.243 149 A C 1.035 178.610 177.584 -0.014 0.000 1.076 149 A CA 1.197 53.237 52.037 0.005 0.000 0.773 149 A CB 0.340 19.190 19.000 -0.250 0.000 1.010 149 A HN 1.813 nan 8.150 nan 0.000 0.493 150 T N 1.888 116.455 114.554 0.021 0.000 2.752 150 T HA 0.473 4.825 4.350 0.003 0.000 0.295 150 T C 0.086 174.704 174.700 -0.136 0.000 0.923 150 T CA 0.081 62.148 62.100 -0.056 0.000 1.112 150 T CB -0.489 68.371 68.868 -0.014 0.000 0.884 150 T HN 0.601 nan 8.240 nan 0.000 0.525 151 T N 5.592 119.997 114.554 -0.249 0.000 2.885 151 T HA 0.488 4.840 4.350 0.003 0.000 0.285 151 T C -0.863 173.575 174.700 -0.437 0.000 1.019 151 T CA -0.785 61.176 62.100 -0.231 0.000 1.010 151 T CB 0.984 69.775 68.868 -0.127 0.000 1.022 151 T HN 0.724 nan 8.240 nan 0.000 0.466 152 H N 0.485 119.559 119.070 0.006 0.000 2.600 152 H HA 0.593 5.151 4.556 0.003 0.000 0.357 152 H C -1.161 174.169 175.328 0.004 0.000 1.106 152 H CA -0.627 55.433 56.048 0.019 0.000 1.193 152 H CB 1.975 31.751 29.762 0.024 0.000 1.594 152 H HN 0.275 nan 8.280 nan 0.000 0.526 153 V N 1.742 121.728 119.914 0.119 0.000 2.487 153 V HA 0.747 4.869 4.120 0.003 0.000 0.298 153 V C 0.442 176.570 176.094 0.058 0.000 1.028 153 V CA -0.344 61.992 62.300 0.060 0.000 0.860 153 V CB 1.441 33.281 31.823 0.028 0.000 0.991 153 V HN 1.113 nan 8.190 nan 0.000 0.427 154 G N 2.806 111.626 108.800 0.034 0.000 2.323 154 G HA2 0.412 4.374 3.960 0.003 0.000 0.291 154 G HA3 0.412 4.374 3.960 0.003 0.000 0.291 154 G C -1.409 173.487 174.900 -0.007 0.000 1.278 154 G CA -0.443 44.669 45.100 0.020 0.000 0.860 154 G HN 0.543 nan 8.290 nan 0.000 0.504 155 V N 0.359 120.259 119.914 -0.025 0.000 2.732 155 V HA 0.642 4.764 4.120 0.003 0.000 0.297 155 V C 0.425 176.462 176.094 -0.095 0.000 1.060 155 V CA 0.013 62.278 62.300 -0.059 0.000 1.038 155 V CB 1.396 33.178 31.823 -0.068 0.000 1.003 155 V HN 0.810 nan 8.190 nan 0.000 0.481 156 T N 2.914 117.396 114.554 -0.119 0.000 2.861 156 T HA 0.638 4.990 4.350 0.003 0.000 0.287 156 T C -0.150 174.419 174.700 -0.218 0.000 1.003 156 T CA -0.273 61.740 62.100 -0.146 0.000 0.977 156 T CB 1.628 70.445 68.868 -0.084 0.000 0.996 156 T HN 0.953 nan 8.240 nan 0.000 0.448 157 A N 2.297 124.931 122.820 -0.310 0.000 2.309 157 A HA 0.625 4.947 4.320 0.003 0.000 0.290 157 A C 0.356 177.901 177.584 -0.065 0.000 1.206 157 A CA -0.393 51.437 52.037 -0.345 0.000 0.850 157 A CB 0.329 18.955 19.000 -0.623 0.000 1.118 157 A HN 0.626 nan 8.150 nan 0.000 0.523 158 S N 1.934 117.606 115.700 -0.048 0.000 2.566 158 S HA 0.539 5.011 4.470 0.003 0.000 0.324 158 S C -0.263 174.357 174.600 0.034 0.000 1.081 158 S CA -0.349 57.857 58.200 0.010 0.000 1.105 158 S CB 0.512 63.705 63.200 -0.011 0.000 0.981 158 S HN 0.938 nan 8.310 nan 0.000 0.464 159 S N 3.221 118.941 115.700 0.033 0.000 2.472 159 S HA 0.366 4.838 4.470 0.003 0.000 0.303 159 S C 0.406 174.992 174.600 -0.023 0.000 1.099 159 S CA -0.622 57.575 58.200 -0.006 0.000 1.077 159 S CB 1.204 64.339 63.200 -0.108 0.000 1.031 159 S HN 0.711 nan 8.310 nan 0.000 0.487 160 D N 2.032 122.424 120.400 -0.013 0.000 2.312 160 D HA 0.069 4.711 4.640 0.003 0.000 0.211 160 D C 0.887 177.174 176.300 -0.022 0.000 0.964 160 D CA 0.984 54.981 54.000 -0.005 0.000 0.877 160 D CB 0.148 40.959 40.800 0.019 0.000 0.924 160 D HN 0.710 nan 8.370 nan 0.000 0.515 161 T N -3.621 110.887 114.554 -0.077 0.000 2.912 161 T HA 0.297 4.649 4.350 0.003 0.000 0.288 161 T C 0.614 175.253 174.700 -0.101 0.000 1.030 161 T CA -0.901 61.166 62.100 -0.055 0.000 1.020 161 T CB 1.436 70.260 68.868 -0.073 0.000 1.056 161 T HN -0.122 nan 8.240 nan 0.000 0.480 162 F N 0.248 120.070 119.950 -0.213 0.000 2.270 162 F HA 0.180 4.708 4.527 0.003 0.000 0.295 162 F C 1.090 176.577 175.800 -0.521 0.000 1.087 162 F CA 0.713 58.475 58.000 -0.397 0.000 1.365 162 F CB -0.126 38.574 39.000 -0.501 0.000 1.056 162 F HN 0.674 nan 8.300 nan 0.000 0.506 163 Y N 0.726 120.994 120.300 -0.053 0.000 2.380 163 Y HA 0.126 4.678 4.550 0.003 0.000 0.255 163 Y C -0.398 175.335 175.900 -0.280 0.000 1.051 163 Y CA 0.451 58.471 58.100 -0.133 0.000 1.097 163 Y CB -2.122 36.343 38.460 0.010 0.000 1.034 163 Y HN -0.195 nan 8.280 nan 0.000 0.479 164 P HA -0.104 nan 4.420 nan 0.000 0.216 164 P C 1.460 178.507 177.300 -0.421 0.000 1.150 164 P CA 2.232 65.204 63.100 -0.214 0.000 0.837 164 P CB -0.278 31.357 31.700 -0.110 0.000 0.786 165 G N -0.254 108.193 108.800 -0.588 0.000 2.534 165 G HA2 -0.175 3.787 3.960 0.003 0.000 0.217 165 G HA3 -0.175 3.787 3.960 0.003 0.000 0.217 165 G C 1.244 175.721 174.900 -0.706 0.000 1.128 165 G CA 0.215 44.718 45.100 -0.995 0.000 0.784 165 G HN 0.372 nan 8.290 nan 0.000 0.542 166 Q N -0.342 119.010 119.800 -0.746 0.000 2.189 166 Q HA 0.217 4.559 4.340 0.003 0.000 0.221 166 Q C -0.200 175.448 176.000 -0.586 0.000 0.848 166 Q CA -0.325 54.767 55.803 -1.185 0.000 1.007 166 Q CB 0.516 28.439 28.738 -1.357 0.000 1.116 166 Q HN 0.494 nan 8.270 nan 0.000 0.481 167 E N 1.775 121.763 120.200 -0.352 0.000 2.228 167 E HA -0.229 4.123 4.350 0.003 0.000 0.213 167 E C -0.830 175.593 176.600 -0.295 0.000 1.282 167 E CA 0.304 56.546 56.400 -0.263 0.000 0.707 167 E CB -0.368 29.339 29.700 0.012 0.000 1.150 167 E HN 0.353 nan 8.360 nan 0.000 0.362 168 R N 0.153 120.449 120.500 -0.339 0.000 2.312 168 R HA 0.236 4.578 4.340 0.003 0.000 0.311 168 R C 0.235 176.387 176.300 -0.247 0.000 1.004 168 R CA -0.224 55.775 56.100 -0.168 0.000 0.902 168 R CB 0.579 30.838 30.300 -0.069 0.000 1.073 168 R HN 0.196 nan 8.270 nan 0.000 0.457 169 Y N -0.520 119.814 120.300 0.055 0.000 2.442 169 Y HA 0.048 4.600 4.550 0.004 0.000 0.250 169 Y C 0.617 176.547 175.900 0.049 0.000 1.113 169 Y CA -0.167 57.961 58.100 0.047 0.000 1.273 169 Y CB 0.572 39.049 38.460 0.029 0.000 1.138 169 Y HN 0.494 nan 8.280 nan 0.000 0.522 170 D N 1.570 122.085 120.400 0.191 0.000 2.619 170 D HA 0.145 4.787 4.640 0.003 0.000 0.224 170 D C -0.085 176.275 176.300 0.101 0.000 1.133 170 D CA 0.195 54.278 54.000 0.139 0.000 1.017 170 D CB -0.157 40.727 40.800 0.139 0.000 1.077 170 D HN 0.244 nan 8.370 nan 0.000 0.503 171 T N -1.665 112.921 114.554 0.054 0.000 2.838 171 T HA 0.145 4.497 4.350 0.003 0.000 0.292 171 T C 0.903 175.616 174.700 0.022 0.000 1.113 171 T CA -0.794 61.292 62.100 -0.022 0.000 1.008 171 T CB 0.508 69.350 68.868 -0.045 0.000 1.259 171 T HN 0.043 nan 8.240 nan 0.000 0.520 172 Y N 1.834 122.070 120.300 -0.106 0.000 2.081 172 Y HA -0.164 4.388 4.550 0.003 0.000 0.280 172 Y C 2.773 178.655 175.900 -0.030 0.000 1.163 172 Y CA 2.919 60.979 58.100 -0.066 0.000 1.135 172 Y CB -0.612 37.800 38.460 -0.080 0.000 0.970 172 Y HN 0.774 nan 8.280 nan 0.000 0.498 173 S N -1.372 114.272 115.700 -0.093 0.000 2.458 173 S HA 0.172 4.644 4.470 0.003 0.000 0.223 173 S C 1.873 176.432 174.600 -0.067 0.000 1.019 173 S CA 0.578 58.689 58.200 -0.148 0.000 0.937 173 S CB -0.565 62.625 63.200 -0.018 0.000 0.788 173 S HN 1.002 nan 8.310 nan 0.000 0.511 174 G N 1.719 110.520 108.800 0.001 0.000 2.168 174 G HA2 -0.273 3.689 3.960 0.003 0.000 0.257 174 G HA3 -0.273 3.689 3.960 0.003 0.000 0.257 174 G C 0.005 175.005 174.900 0.167 0.000 0.997 174 G CA 0.393 45.542 45.100 0.082 0.000 0.708 174 G HN 0.708 nan 8.290 nan 0.000 0.520 175 R N -1.283 119.284 120.500 0.111 0.000 2.803 175 R HA 0.742 5.084 4.340 0.003 0.000 0.276 175 R C -0.854 175.474 176.300 0.046 0.000 0.978 175 R CA -0.974 55.208 56.100 0.138 0.000 0.939 175 R CB 2.519 32.870 30.300 0.085 0.000 1.179 175 R HN 0.092 nan 8.270 nan 0.000 0.472 176 V N 1.830 121.787 119.914 0.072 0.000 2.604 176 V HA 0.213 4.335 4.120 0.003 0.000 0.305 176 V C 0.113 176.276 176.094 0.115 0.000 1.043 176 V CA -0.966 61.341 62.300 0.011 0.000 0.888 176 V CB 2.122 33.864 31.823 -0.136 0.000 0.995 176 V HN 0.537 nan 8.190 nan 0.000 0.429 177 V N 5.641 125.642 119.914 0.145 0.000 2.901 177 V HA 0.038 4.160 4.120 0.003 0.000 0.307 177 V C 1.896 178.094 176.094 0.173 0.000 1.084 177 V CA 0.751 63.149 62.300 0.163 0.000 1.184 177 V CB 0.905 32.845 31.823 0.194 0.000 0.941 177 V HN 0.987 nan 8.190 nan 0.000 0.493 178 R N 3.412 123.984 120.500 0.120 0.000 2.113 178 R HA -0.269 4.073 4.340 0.003 0.000 0.244 178 R C 1.975 178.311 176.300 0.059 0.000 1.142 178 R CA 2.778 58.928 56.100 0.084 0.000 0.953 178 R CB -0.667 29.669 30.300 0.059 0.000 0.860 178 R HN 0.997 nan 8.270 nan 0.000 0.438 179 H N -0.730 118.299 119.070 -0.069 0.000 2.321 179 H HA -0.190 4.368 4.556 0.004 0.000 0.295 179 H C 1.366 176.512 175.328 -0.303 0.000 1.102 179 H CA 2.750 58.653 56.048 -0.243 0.000 1.266 179 H CB -0.311 29.206 29.762 -0.409 0.000 1.363 179 H HN 0.311 nan 8.280 nan 0.000 0.492 180 F N -0.299 119.704 119.950 0.089 0.000 2.749 180 F HA 0.192 4.720 4.527 0.003 0.000 0.300 180 F C 1.041 176.838 175.800 -0.005 0.000 1.103 180 F CA -0.202 57.817 58.000 0.032 0.000 1.342 180 F CB 0.327 39.384 39.000 0.095 0.000 1.098 180 F HN -0.103 nan 8.300 nan 0.000 0.586 181 K N 0.464 120.953 120.400 0.149 0.000 2.416 181 K HA 0.290 4.612 4.320 0.003 0.000 0.283 181 K C 1.137 177.767 176.600 0.050 0.000 1.037 181 K CA 0.875 57.245 56.287 0.138 0.000 0.995 181 K CB 0.372 32.952 32.500 0.133 0.000 0.938 181 K HN 0.321 nan 8.250 nan 0.000 0.475 182 G N 2.053 110.893 108.800 0.067 0.000 2.184 182 G HA2 -0.353 3.609 3.960 0.003 0.000 0.264 182 G HA3 -0.353 3.609 3.960 0.003 0.000 0.264 182 G C 0.833 175.667 174.900 -0.111 0.000 0.975 182 G CA 0.920 46.010 45.100 -0.017 0.000 0.642 182 G HN 0.738 nan 8.290 nan 0.000 0.536 183 S N -0.450 115.186 115.700 -0.106 0.000 2.357 183 S HA 0.066 4.539 4.470 0.003 0.000 0.221 183 S C 2.304 176.660 174.600 -0.406 0.000 1.031 183 S CA 1.625 59.616 58.200 -0.348 0.000 0.982 183 S CB -0.336 62.792 63.200 -0.120 0.000 0.853 183 S HN 0.680 nan 8.310 nan 0.000 0.458 184 M N 1.624 121.236 119.600 0.019 0.000 2.106 184 M HA -0.188 4.294 4.480 0.003 0.000 0.259 184 M C 2.378 178.691 176.300 0.022 0.000 1.068 184 M CA 2.238 57.639 55.300 0.168 0.000 1.100 184 M CB -0.324 32.449 32.600 0.287 0.000 1.351 184 M HN 0.587 nan 8.290 nan 0.000 0.404 185 E N -0.155 120.026 120.200 -0.031 0.000 2.077 185 E HA -0.237 4.116 4.350 0.003 0.000 0.193 185 E C 1.842 178.387 176.600 -0.090 0.000 0.989 185 E CA 1.361 57.737 56.400 -0.040 0.000 0.800 185 E CB -0.070 29.607 29.700 -0.037 0.000 0.746 185 E HN 0.563 nan 8.360 nan 0.000 0.452 186 E N -0.109 119.954 120.200 -0.227 0.000 2.051 186 E HA -0.197 4.156 4.350 0.003 0.000 0.192 186 E C 1.892 178.426 176.600 -0.111 0.000 0.991 186 E CA 1.370 57.609 56.400 -0.268 0.000 0.799 186 E CB -0.321 29.079 29.700 -0.499 0.000 0.748 186 E HN 0.510 nan 8.360 nan 0.000 0.449 187 W N 1.337 122.626 121.300 -0.018 0.000 2.342 187 W HA -0.196 4.466 4.660 0.003 0.000 0.297 187 W C 2.556 179.034 176.519 -0.067 0.000 1.213 187 W CA 0.237 57.548 57.345 -0.056 0.000 1.251 187 W CB -0.264 29.125 29.460 -0.119 0.000 1.136 187 W HN 0.163 nan 8.180 nan 0.000 0.526 188 Q N 0.361 120.244 119.800 0.139 0.000 2.050 188 Q HA -0.185 4.157 4.340 0.003 0.000 0.202 188 Q C 2.538 178.575 176.000 0.061 0.000 0.980 188 Q CA 1.725 57.569 55.803 0.069 0.000 0.840 188 Q CB -0.620 28.142 28.738 0.040 0.000 0.898 188 Q HN 0.330 nan 8.270 nan 0.000 0.424 189 A N 0.610 123.458 122.820 0.047 0.000 1.972 189 A HA -0.134 4.188 4.320 0.003 0.000 0.219 189 A C 1.838 179.453 177.584 0.053 0.000 1.169 189 A CA 1.213 53.271 52.037 0.035 0.000 0.635 189 A CB -0.370 18.636 19.000 0.010 0.000 0.810 189 A HN 0.310 nan 8.150 nan 0.000 0.446 190 M N -0.969 118.684 119.600 0.088 0.000 2.628 190 M HA 0.173 4.655 4.480 0.003 0.000 0.232 190 M C 1.255 177.603 176.300 0.080 0.000 1.128 190 M CA 0.688 56.048 55.300 0.100 0.000 1.040 190 M CB 0.114 32.819 32.600 0.174 0.000 1.608 190 M HN 0.600 nan 8.290 nan 0.000 0.507 191 G N 0.708 109.549 108.800 0.068 0.000 2.148 191 G HA2 -0.212 3.750 3.960 0.003 0.000 0.254 191 G HA3 -0.212 3.750 3.960 0.003 0.000 0.254 191 G C 0.074 174.993 174.900 0.031 0.000 0.981 191 G CA -0.148 44.984 45.100 0.053 0.000 0.670 191 G HN 0.338 nan 8.290 nan 0.000 0.528 192 V N 1.280 121.209 119.914 0.024 0.000 2.655 192 V HA 0.223 4.345 4.120 0.003 0.000 0.300 192 V C 1.801 177.848 176.094 -0.078 0.000 1.044 192 V CA 1.020 63.291 62.300 -0.048 0.000 1.095 192 V CB 1.329 33.098 31.823 -0.091 0.000 0.952 192 V HN 0.392 nan 8.190 nan 0.000 0.485 193 M N 3.097 122.633 119.600 -0.106 0.000 2.357 193 M HA 0.121 4.603 4.480 0.003 0.000 0.266 193 M C 0.571 176.772 176.300 -0.165 0.000 1.095 193 M CA 0.882 56.105 55.300 -0.129 0.000 1.156 193 M CB 0.089 32.630 32.600 -0.099 0.000 1.365 193 M HN 0.964 nan 8.290 nan 0.000 0.447 194 N N -1.745 116.842 118.700 -0.190 0.000 3.185 194 N HA 0.155 4.897 4.740 0.003 0.000 0.238 194 N C -2.008 173.363 175.510 -0.232 0.000 1.451 194 N CA -0.647 52.300 53.050 -0.172 0.000 0.888 194 N CB 1.126 39.561 38.487 -0.087 0.000 1.413 194 N HN -0.125 nan 8.380 nan 0.000 0.511 195 Y N -0.273 119.982 120.300 -0.075 0.000 2.393 195 Y HA 0.502 5.054 4.550 0.002 0.000 0.341 195 Y C 0.303 176.155 175.900 -0.080 0.000 0.988 195 Y CA -0.170 57.874 58.100 -0.093 0.000 1.078 195 Y CB 1.653 40.042 38.460 -0.119 0.000 1.203 195 Y HN 0.822 nan 8.280 nan 0.000 0.453 196 E N 0.005 120.273 120.200 0.113 0.000 2.310 196 E HA 0.529 4.881 4.350 0.003 0.000 0.243 196 E C -0.899 175.727 176.600 0.043 0.000 1.027 196 E CA -0.699 55.737 56.400 0.061 0.000 0.887 196 E CB 1.183 30.906 29.700 0.039 0.000 1.828 196 E HN 0.425 nan 8.360 nan 0.000 0.456 197 M N -0.816 118.803 119.600 0.032 0.000 2.268 197 M HA 0.322 4.804 4.480 0.003 0.000 0.355 197 M C -0.054 176.254 176.300 0.013 0.000 0.938 197 M CA 0.235 55.548 55.300 0.021 0.000 1.025 197 M CB 0.751 33.369 32.600 0.031 0.000 1.773 197 M HN 0.479 nan 8.290 nan 0.000 0.613 198 E N -0.416 119.790 120.200 0.009 0.000 2.571 198 E HA 0.080 4.432 4.350 0.003 0.000 0.222 198 E C 1.714 178.308 176.600 -0.011 0.000 0.904 198 E CA 0.429 56.829 56.400 -0.000 0.000 1.157 198 E CB 0.459 30.161 29.700 0.002 0.000 1.158 198 E HN 0.303 nan 8.360 nan 0.000 0.540 199 S N 0.435 116.130 115.700 -0.008 0.000 2.428 199 S HA -0.005 4.467 4.470 0.003 0.000 0.230 199 S C 2.127 176.717 174.600 -0.017 0.000 1.014 199 S CA 0.760 58.952 58.200 -0.014 0.000 0.957 199 S CB -0.048 63.145 63.200 -0.012 0.000 0.784 199 S HN 0.220 nan 8.310 nan 0.000 0.499 200 A N 1.845 124.660 122.820 -0.009 0.000 1.873 200 A HA 0.010 4.332 4.320 0.003 0.000 0.215 200 A C 2.424 180.008 177.584 0.001 0.000 1.186 200 A CA 1.976 54.014 52.037 0.003 0.000 0.616 200 A CB -1.586 17.423 19.000 0.015 0.000 0.823 200 A HN 0.553 nan 8.150 nan 0.000 0.442 201 T N 0.144 114.691 114.554 -0.013 0.000 2.701 201 T HA -0.116 4.236 4.350 0.003 0.000 0.263 201 T C 1.874 176.495 174.700 -0.133 0.000 1.040 201 T CA 1.484 63.561 62.100 -0.039 0.000 1.147 201 T CB -0.432 68.421 68.868 -0.025 0.000 0.865 201 T HN 0.309 nan 8.240 nan 0.000 0.426 202 L N 1.246 122.396 121.223 -0.122 0.000 1.970 202 L HA -0.032 4.310 4.340 0.003 0.000 0.212 202 L C 2.208 178.985 176.870 -0.154 0.000 1.071 202 L CA 1.762 56.499 54.840 -0.172 0.000 0.751 202 L CB -0.798 41.197 42.059 -0.106 0.000 0.889 202 L HN 0.250 nan 8.230 nan 0.000 0.432 203 L N -1.421 119.759 121.223 -0.072 0.000 2.093 203 L HA -0.169 4.173 4.340 0.003 0.000 0.208 203 L C 2.301 179.172 176.870 0.001 0.000 1.085 203 L CA 1.563 56.390 54.840 -0.023 0.000 0.755 203 L CB -1.141 40.923 42.059 0.009 0.000 0.904 203 L HN 0.323 nan 8.230 nan 0.000 0.435 204 T N 0.473 115.023 114.554 -0.007 0.000 2.812 204 T HA -0.154 4.198 4.350 0.003 0.000 0.264 204 T C 1.882 176.512 174.700 -0.116 0.000 1.042 204 T CA 1.649 63.776 62.100 0.045 0.000 1.140 204 T CB -0.164 68.755 68.868 0.086 0.000 0.870 204 T HN 0.431 nan 8.240 nan 0.000 0.445 205 M N 0.171 119.567 119.600 -0.340 0.000 2.229 205 M HA -0.005 4.477 4.480 0.003 0.000 0.264 205 M C 2.201 178.242 176.300 -0.431 0.000 1.063 205 M CA 1.503 56.357 55.300 -0.742 0.000 1.114 205 M CB -0.990 30.702 32.600 -1.512 0.000 1.387 205 M HN 0.155 nan 8.290 nan 0.000 0.420 206 C N 1.223 120.361 119.300 -0.270 0.000 2.486 206 C HA 0.201 4.663 4.460 0.003 0.000 0.279 206 C C 3.229 178.205 174.990 -0.024 0.000 1.302 206 C CA 0.938 59.876 59.018 -0.134 0.000 1.720 206 C CB -1.061 26.631 27.740 -0.080 0.000 2.030 206 C HN 0.764 nan 8.230 nan 0.000 0.490 207 A N 0.926 123.765 122.820 0.031 0.000 2.067 207 A HA -0.091 4.231 4.320 0.003 0.000 0.219 207 A C 2.161 179.831 177.584 0.143 0.000 1.158 207 A CA 1.917 54.043 52.037 0.147 0.000 0.661 207 A CB -0.508 18.660 19.000 0.280 0.000 0.801 207 A HN 0.695 nan 8.150 nan 0.000 0.452 208 S N -1.745 113.935 115.700 -0.034 0.000 2.548 208 S HA 0.093 4.565 4.470 0.003 0.000 0.215 208 S C 1.196 175.759 174.600 -0.062 0.000 0.976 208 S CA 0.431 58.525 58.200 -0.176 0.000 0.908 208 S CB 0.035 63.005 63.200 -0.384 0.000 0.781 208 S HN 0.632 nan 8.310 nan 0.000 0.519 209 Q N 0.173 119.958 119.800 -0.025 0.000 2.139 209 Q HA 0.360 4.702 4.340 0.003 0.000 0.219 209 Q C 0.778 176.795 176.000 0.030 0.000 0.805 209 Q CA 0.145 55.950 55.803 0.004 0.000 1.024 209 Q CB 1.062 29.794 28.738 -0.010 0.000 1.163 209 Q HN 0.667 nan 8.270 nan 0.000 0.485 210 G N 1.335 110.161 108.800 0.043 0.000 2.148 210 G HA2 -0.269 3.693 3.960 0.003 0.000 0.254 210 G HA3 -0.269 3.693 3.960 0.003 0.000 0.254 210 G C -0.054 174.887 174.900 0.067 0.000 0.981 210 G CA 0.042 45.176 45.100 0.057 0.000 0.670 210 G HN 0.247 nan 8.290 nan 0.000 0.528 211 L N 0.274 121.542 121.223 0.074 0.000 2.325 211 L HA 0.575 4.917 4.340 0.003 0.000 0.279 211 L C 1.080 178.023 176.870 0.122 0.000 1.054 211 L CA -1.018 53.895 54.840 0.122 0.000 0.804 211 L CB 1.048 43.208 42.059 0.169 0.000 1.200 211 L HN 0.057 nan 8.230 nan 0.000 0.436 212 R N 2.321 122.902 120.500 0.135 0.000 2.265 212 R HA 0.693 5.035 4.340 0.003 0.000 0.314 212 R C -0.591 175.803 176.300 0.156 0.000 1.053 212 R CA -0.408 55.760 56.100 0.113 0.000 0.931 212 R CB 1.230 31.573 30.300 0.072 0.000 1.024 212 R HN 0.707 nan 8.270 nan 0.000 0.457 213 A N 1.726 124.615 122.820 0.116 0.000 2.422 213 A HA 0.752 5.074 4.320 0.003 0.000 0.302 213 A C -0.564 177.059 177.584 0.065 0.000 1.041 213 A CA -0.624 51.483 52.037 0.117 0.000 0.708 213 A CB 2.111 21.161 19.000 0.083 0.000 1.257 213 A HN 0.762 nan 8.150 nan 0.000 0.414 214 G N -0.114 108.720 108.800 0.057 0.000 2.569 214 G HA2 0.698 4.660 3.960 0.003 0.000 0.300 214 G HA3 0.698 4.660 3.960 0.003 0.000 0.300 214 G C -1.094 173.820 174.900 0.023 0.000 1.269 214 G CA -0.615 44.499 45.100 0.024 0.000 0.959 214 G HN 1.127 nan 8.290 nan 0.000 0.478 215 M N 1.455 121.060 119.600 0.007 0.000 2.206 215 M HA 0.640 5.122 4.480 0.003 0.000 0.272 215 M C -1.903 174.395 176.300 -0.002 0.000 1.012 215 M CA -0.801 54.502 55.300 0.006 0.000 0.986 215 M CB 1.701 34.303 32.600 0.003 0.000 1.740 215 M HN 0.671 nan 8.290 nan 0.000 0.472 216 V N 4.105 124.018 119.914 -0.002 0.000 2.876 216 V HA 1.055 5.177 4.120 0.003 0.000 0.312 216 V C -1.529 174.565 176.094 -0.000 0.000 1.085 216 V CA 0.136 62.432 62.300 -0.007 0.000 0.945 216 V CB 1.984 33.796 31.823 -0.019 0.000 1.017 216 V HN 1.200 nan 8.190 nan 0.000 0.428 217 A N 3.623 126.445 122.820 0.003 0.000 2.549 217 A HA 0.904 5.227 4.320 0.003 0.000 0.297 217 A C -0.269 177.326 177.584 0.019 0.000 1.061 217 A CA -0.139 51.905 52.037 0.011 0.000 0.690 217 A CB 1.856 20.864 19.000 0.014 0.000 1.287 217 A HN 1.537 nan 8.150 nan 0.000 0.402 218 G N 0.015 108.831 108.800 0.027 0.000 2.348 218 G HA2 0.523 4.485 3.960 0.003 0.000 0.312 218 G HA3 0.523 4.485 3.960 0.003 0.000 0.312 218 G C -0.506 174.417 174.900 0.039 0.000 1.126 218 G CA -0.365 44.760 45.100 0.042 0.000 0.865 218 G HN 0.917 nan 8.290 nan 0.000 0.474 219 V N 3.796 123.736 119.914 0.043 0.000 2.415 219 V HA 0.080 4.202 4.120 0.003 0.000 0.267 219 V C 1.371 177.484 176.094 0.031 0.000 1.042 219 V CA 0.099 62.417 62.300 0.030 0.000 1.000 219 V CB 0.512 32.348 31.823 0.021 0.000 1.015 219 V HN 0.764 nan 8.190 nan 0.000 0.478 220 I N 3.332 123.920 120.570 0.031 0.000 4.057 220 I HA 0.508 4.680 4.170 0.003 0.000 0.334 220 I C 0.251 176.386 176.117 0.030 0.000 1.308 220 I CA 0.339 61.657 61.300 0.031 0.000 1.125 220 I CB 0.945 38.966 38.000 0.034 0.000 1.034 220 I HN 0.424 nan 8.210 nan 0.000 0.401 221 V N 1.127 121.057 119.914 0.026 0.000 3.147 221 V HA 0.460 4.582 4.120 0.003 0.000 0.299 221 V C -1.851 174.248 176.094 0.009 0.000 1.302 221 V CA -0.618 61.696 62.300 0.023 0.000 1.015 221 V CB 2.392 34.235 31.823 0.033 0.000 1.086 221 V HN 0.359 nan 8.190 nan 0.000 0.437 222 N N 4.057 122.760 118.700 0.006 0.000 2.407 222 N HA 0.442 5.184 4.740 0.003 0.000 0.277 222 N C 0.325 175.840 175.510 0.010 0.000 0.995 222 N CA -0.601 52.446 53.050 -0.005 0.000 0.903 222 N CB 1.977 40.454 38.487 -0.016 0.000 1.218 222 N HN 0.607 nan 8.380 nan 0.000 0.487 223 R N 0.944 121.455 120.500 0.018 0.000 2.299 223 R HA 0.011 4.353 4.340 0.003 0.000 0.197 223 R C 1.297 177.622 176.300 0.041 0.000 0.971 223 R CA 0.569 56.692 56.100 0.039 0.000 1.030 223 R CB -0.599 29.748 30.300 0.077 0.000 0.932 223 R HN 0.674 nan 8.270 nan 0.000 0.477 224 T N -2.707 111.862 114.554 0.025 0.000 3.160 224 T HA 0.036 4.388 4.350 0.003 0.000 0.257 224 T C 1.418 176.131 174.700 0.022 0.000 1.147 224 T CA 0.564 62.678 62.100 0.023 0.000 1.064 224 T CB 0.220 69.096 68.868 0.014 0.000 0.949 224 T HN 0.241 nan 8.240 nan 0.000 0.526 225 Q N 0.300 120.113 119.800 0.021 0.000 2.532 225 Q HA 0.250 4.592 4.340 0.003 0.000 0.247 225 Q C 0.616 176.633 176.000 0.028 0.000 0.872 225 Q CA -0.011 55.805 55.803 0.022 0.000 0.963 225 Q CB 0.622 29.370 28.738 0.017 0.000 1.159 225 Q HN 0.765 nan 8.270 nan 0.000 0.598 226 Q N -0.875 118.943 119.800 0.031 0.000 2.633 226 Q HA 0.299 4.641 4.340 0.003 0.000 0.289 226 Q C -0.518 175.506 176.000 0.039 0.000 0.940 226 Q CA -0.515 55.312 55.803 0.039 0.000 0.785 226 Q CB 1.023 29.784 28.738 0.038 0.000 1.467 226 Q HN -0.055 nan 8.270 nan 0.000 0.401 227 E N 0.279 120.509 120.200 0.050 0.000 2.086 227 E HA 0.094 4.446 4.350 0.003 0.000 0.190 227 E C 0.320 176.948 176.600 0.046 0.000 0.975 227 E CA 0.654 57.075 56.400 0.036 0.000 0.813 227 E CB 0.437 30.179 29.700 0.069 0.000 0.768 227 E HN 0.410 nan 8.360 nan 0.000 0.457 228 I N 2.395 123.017 120.570 0.086 0.000 2.378 228 I HA 0.266 4.438 4.170 0.003 0.000 0.291 228 I C -2.395 173.775 176.117 0.088 0.000 0.992 228 I CA -3.440 57.934 61.300 0.122 0.000 1.154 228 I CB 0.726 38.808 38.000 0.137 0.000 1.315 228 I HN -0.261 nan 8.210 nan 0.000 0.448 229 P HA 0.035 nan 4.420 nan 0.000 0.265 229 P C -0.417 176.912 177.300 0.048 0.000 1.187 229 P CA 0.016 63.155 63.100 0.063 0.000 0.766 229 P CB 0.345 32.086 31.700 0.068 0.000 0.820 230 N N 1.586 120.307 118.700 0.035 0.000 2.513 230 N HA 0.093 4.836 4.740 0.003 0.000 0.268 230 N C 1.283 176.804 175.510 0.019 0.000 1.180 230 N CA -0.028 53.038 53.050 0.026 0.000 0.948 230 N CB 0.650 39.149 38.487 0.020 0.000 1.083 230 N HN 0.358 nan 8.380 nan 0.000 0.455 231 A N 2.230 125.059 122.820 0.015 0.000 2.067 231 A HA -0.163 4.159 4.320 0.003 0.000 0.219 231 A C 1.761 179.347 177.584 0.003 0.000 1.158 231 A CA 1.038 53.079 52.037 0.007 0.000 0.661 231 A CB -0.297 18.705 19.000 0.004 0.000 0.801 231 A HN 0.806 nan 8.150 nan 0.000 0.452 232 E N -1.259 118.944 120.200 0.005 0.000 2.152 232 E HA -0.120 4.232 4.350 0.003 0.000 0.192 232 E C 1.230 177.829 176.600 -0.002 0.000 0.983 232 E CA 1.568 57.968 56.400 0.001 0.000 0.818 232 E CB -0.546 29.155 29.700 0.002 0.000 0.758 232 E HN 0.337 nan 8.360 nan 0.000 0.467 233 T N -0.307 114.247 114.554 0.000 0.000 3.228 233 T HA 0.295 4.647 4.350 0.003 0.000 0.278 233 T C 1.258 175.958 174.700 -0.000 0.000 1.014 233 T CA -0.349 61.750 62.100 -0.003 0.000 0.904 233 T CB -0.072 68.795 68.868 -0.002 0.000 1.110 233 T HN 0.051 nan 8.240 nan 0.000 0.541 234 M N 0.148 119.748 119.600 0.001 0.000 2.123 234 M HA 0.075 4.557 4.480 0.003 0.000 0.263 234 M C 2.300 178.600 176.300 -0.001 0.000 1.069 234 M CA 1.283 56.585 55.300 0.004 0.000 1.133 234 M CB -0.377 32.224 32.600 0.002 0.000 1.356 234 M HN 0.191 nan 8.290 nan 0.000 0.415 235 K N 0.650 121.046 120.400 -0.007 0.000 2.063 235 K HA -0.246 4.076 4.320 0.003 0.000 0.208 235 K C 2.042 178.636 176.600 -0.010 0.000 1.048 235 K CA 1.681 57.962 56.287 -0.011 0.000 0.928 235 K CB -0.086 32.405 32.500 -0.015 0.000 0.713 235 K HN 0.319 nan 8.250 nan 0.000 0.442 236 Q N -0.339 119.452 119.800 -0.015 0.000 2.079 236 Q HA -0.119 4.223 4.340 0.003 0.000 0.200 236 Q C 1.667 177.660 176.000 -0.012 0.000 0.974 236 Q CA 1.942 57.728 55.803 -0.028 0.000 0.840 236 Q CB 0.093 28.803 28.738 -0.046 0.000 0.898 236 Q HN 0.299 nan 8.270 nan 0.000 0.430 237 T N 0.792 115.351 114.554 0.007 0.000 2.777 237 T HA -0.176 4.176 4.350 0.003 0.000 0.266 237 T C 1.492 176.231 174.700 0.064 0.000 1.040 237 T CA 1.332 63.459 62.100 0.046 0.000 1.141 237 T CB -0.225 68.665 68.868 0.037 0.000 0.868 237 T HN 0.394 nan 8.240 nan 0.000 0.444 238 E N 0.851 121.071 120.200 0.033 0.000 2.049 238 E HA -0.168 4.184 4.350 0.003 0.000 0.198 238 E C 2.380 178.999 176.600 0.032 0.000 1.007 238 E CA 1.461 57.875 56.400 0.023 0.000 0.809 238 E CB -0.110 29.591 29.700 0.003 0.000 0.749 238 E HN 0.365 nan 8.360 nan 0.000 0.450 239 S N -0.347 115.373 115.700 0.034 0.000 2.383 239 S HA -0.189 4.284 4.470 0.003 0.000 0.229 239 S C 1.719 176.378 174.600 0.099 0.000 1.030 239 S CA 1.269 59.494 58.200 0.041 0.000 1.002 239 S CB -0.430 62.784 63.200 0.023 0.000 0.829 239 S HN 0.374 nan 8.310 nan 0.000 0.467 240 H N 1.635 120.698 119.070 -0.013 0.000 2.326 240 H HA 0.147 4.705 4.556 0.004 0.000 0.301 240 H C 2.204 177.525 175.328 -0.011 0.000 1.081 240 H CA 1.441 57.482 56.048 -0.011 0.000 1.334 240 H CB -0.677 29.081 29.762 -0.006 0.000 1.385 240 H HN 0.334 nan 8.280 nan 0.000 0.504 241 A N -0.298 122.553 122.820 0.051 0.000 1.929 241 A HA -0.057 4.265 4.320 0.003 0.000 0.216 241 A C 2.729 180.298 177.584 -0.024 0.000 1.176 241 A CA 1.354 53.378 52.037 -0.022 0.000 0.628 241 A CB -0.746 18.257 19.000 0.004 0.000 0.816 241 A HN 0.287 nan 8.150 nan 0.000 0.444 242 V N 0.236 120.148 119.914 -0.003 0.000 2.407 242 V HA -0.263 3.859 4.120 0.003 0.000 0.248 242 V C 2.431 178.515 176.094 -0.018 0.000 1.055 242 V CA 2.274 64.567 62.300 -0.011 0.000 1.049 242 V CB -0.599 31.218 31.823 -0.011 0.000 0.662 242 V HN 0.528 nan 8.190 nan 0.000 0.455 243 K N -0.437 119.956 120.400 -0.012 0.000 2.097 243 K HA -0.080 4.242 4.320 0.003 0.000 0.206 243 K C 2.020 178.595 176.600 -0.043 0.000 1.049 243 K CA 1.420 57.697 56.287 -0.017 0.000 0.933 243 K CB -0.213 32.290 32.500 0.006 0.000 0.717 243 K HN 0.410 nan 8.250 nan 0.000 0.442 244 I N 0.033 120.560 120.570 -0.071 0.000 2.286 244 I HA -0.214 3.958 4.170 0.003 0.000 0.245 244 I C 2.250 178.333 176.117 -0.056 0.000 1.104 244 I CA 0.628 61.878 61.300 -0.083 0.000 1.397 244 I CB -0.045 37.881 38.000 -0.122 0.000 1.072 244 I HN -0.047 nan 8.210 nan 0.000 0.417 245 V N 0.222 120.110 119.914 -0.043 0.000 2.548 245 V HA -0.172 3.950 4.120 0.003 0.000 0.249 245 V C 2.303 178.380 176.094 -0.027 0.000 1.055 245 V CA 1.482 63.764 62.300 -0.031 0.000 1.065 245 V CB 0.242 32.053 31.823 -0.019 0.000 0.681 245 V HN 0.195 nan 8.190 nan 0.000 0.462 246 V N 0.067 119.965 119.914 -0.026 0.000 2.307 246 V HA -0.177 3.945 4.120 0.003 0.000 0.245 246 V C 2.536 178.615 176.094 -0.025 0.000 1.045 246 V CA 2.185 64.472 62.300 -0.022 0.000 1.024 246 V CB -0.631 31.180 31.823 -0.019 0.000 0.651 246 V HN 0.651 nan 8.190 nan 0.000 0.449 247 E N 0.916 121.098 120.200 -0.030 0.000 2.110 247 E HA -0.180 4.172 4.350 0.003 0.000 0.193 247 E C 2.068 178.647 176.600 -0.035 0.000 0.988 247 E CA 1.686 58.068 56.400 -0.031 0.000 0.804 247 E CB -0.448 29.230 29.700 -0.037 0.000 0.745 247 E HN 0.515 nan 8.360 nan 0.000 0.458 248 A N 0.741 123.537 122.820 -0.040 0.000 1.898 248 A HA 0.011 4.333 4.320 0.003 0.000 0.216 248 A C 2.464 180.025 177.584 -0.037 0.000 1.181 248 A CA 1.971 53.982 52.037 -0.043 0.000 0.620 248 A CB -1.035 17.937 19.000 -0.046 0.000 0.819 248 A HN 0.380 nan 8.150 nan 0.000 0.442 249 A N -0.199 122.602 122.820 -0.032 0.000 1.908 249 A HA -0.206 4.117 4.320 0.003 0.000 0.218 249 A C 2.179 179.746 177.584 -0.028 0.000 1.181 249 A CA 2.029 54.047 52.037 -0.030 0.000 0.627 249 A CB -0.510 18.475 19.000 -0.026 0.000 0.818 249 A HN 0.535 nan 8.150 nan 0.000 0.445 250 R N -0.244 120.241 120.500 -0.025 0.000 2.096 250 R HA -0.156 4.186 4.340 0.003 0.000 0.240 250 R C 2.158 178.444 176.300 -0.023 0.000 1.139 250 R CA 2.076 58.163 56.100 -0.021 0.000 0.952 250 R CB -0.269 30.019 30.300 -0.020 0.000 0.854 250 R HN 0.535 nan 8.270 nan 0.000 0.436 251 R N -0.400 120.083 120.500 -0.028 0.000 2.316 251 R HA 0.016 4.359 4.340 0.003 0.000 0.202 251 R C 1.203 177.486 176.300 -0.030 0.000 1.029 251 R CA 0.627 56.709 56.100 -0.030 0.000 1.018 251 R CB 0.132 30.410 30.300 -0.038 0.000 0.888 251 R HN 0.282 nan 8.270 nan 0.000 0.471 252 L N 0.049 121.254 121.223 -0.030 0.000 2.766 252 L HA 0.225 4.567 4.340 0.003 0.000 0.242 252 L C 0.205 177.059 176.870 -0.027 0.000 1.136 252 L CA -0.284 54.538 54.840 -0.029 0.000 0.933 252 L CB 0.330 42.368 42.059 -0.035 0.000 1.241 252 L HN 0.029 nan 8.230 nan 0.000 0.522 253 L N 0.000 121.208 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.342 4.340 0.003 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502