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 2h9l_1_A DATA FIRST_RESID 14 DATA SEQUENCE SGRENLYFQG TQSKPTPVKP NYALKFTLAG HTKAVSSVKF SPNGEWLASS DATA SEQUENCE SADKLIKIWG AYDGKFEKTI SGHKLGISDV AWSSDSNLLV SASDDKTLKI DATA SEQUENCE WDVSSGKCLK TLKGHSNYVF CCNFNPQSNL IVSGSFDESV RIWDVKTGKC DATA SEQUENCE LKTLPAHSDP VSAVHFNRDG SLIVSSSYDG LCRIWDTASG QCLKTLIDDD DATA SEQUENCE NPPVSFVKFS PNGKYILAAT LDNTLKLWDY SKGKCLKTYT GHKNEKYCIF DATA SEQUENCE ANFSVTGGKW IVSGSEDNLV YIWNLQTKEI VQKLQGHTDV VISTACHPTE DATA SEQUENCE NIIASAALEN DKTIKLWKSD C 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.601 174.600 0.002 0.000 1.055 14 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 14 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 15 G N 4.424 113.228 108.800 0.006 0.000 2.562 15 G HA2 -0.293 3.692 3.960 0.041 0.000 0.250 15 G HA3 -0.293 3.692 3.960 0.041 0.000 0.250 15 G C 0.469 175.380 174.900 0.019 0.000 1.269 15 G CA 0.707 45.813 45.100 0.010 0.000 0.919 15 G HN 1.060 nan 8.290 nan 0.000 0.574 16 R N 1.261 121.774 120.500 0.022 0.000 2.127 16 R HA -0.077 4.287 4.340 0.041 0.000 0.238 16 R C 2.589 178.918 176.300 0.048 0.000 1.134 16 R CA 2.297 58.415 56.100 0.031 0.000 0.975 16 R CB -0.392 29.924 30.300 0.027 0.000 0.865 16 R HN 0.772 nan 8.270 nan 0.000 0.447 17 E N -0.519 119.709 120.200 0.046 0.000 2.516 17 E HA -0.141 4.233 4.350 0.041 0.000 0.199 17 E C 0.726 177.369 176.600 0.072 0.000 1.069 17 E CA 0.510 56.950 56.400 0.068 0.000 0.876 17 E CB -0.095 29.631 29.700 0.043 0.000 0.843 17 E HN 0.318 nan 8.360 nan 0.000 0.530 18 N N 0.944 119.676 118.700 0.053 0.000 2.166 18 N HA -0.098 4.666 4.740 0.041 0.000 0.186 18 N C 0.442 176.014 175.510 0.103 0.000 1.019 18 N CA 0.636 53.718 53.050 0.053 0.000 0.856 18 N CB -0.202 38.306 38.487 0.035 0.000 0.993 18 N HN 0.227 nan 8.380 nan 0.000 0.426 19 L N 1.651 122.940 121.223 0.111 0.000 2.375 19 L HA 0.170 4.534 4.340 0.041 0.000 0.276 19 L C -1.255 175.730 176.870 0.192 0.000 1.162 19 L CA -0.283 54.633 54.840 0.127 0.000 0.991 19 L CB -0.942 41.165 42.059 0.079 0.000 1.315 19 L HN 0.067 nan 8.230 nan 0.000 0.431 20 Y N 4.695 125.038 120.300 0.072 0.000 2.326 20 Y HA 0.382 4.957 4.550 0.041 0.000 0.331 20 Y C -0.949 175.031 175.900 0.134 0.000 0.962 20 Y CA -1.177 56.974 58.100 0.084 0.000 1.167 20 Y CB 1.040 39.525 38.460 0.042 0.000 1.148 20 Y HN 0.462 nan 8.280 nan 0.000 0.463 21 F N 6.060 125.815 119.950 -0.325 0.000 2.467 21 F HA 0.228 4.779 4.527 0.041 0.000 0.362 21 F C 0.894 176.521 175.800 -0.287 0.000 1.090 21 F CA -0.056 57.809 58.000 -0.225 0.000 1.202 21 F CB 1.200 40.092 39.000 -0.180 0.000 1.113 21 F HN 0.634 nan 8.300 nan 0.000 0.541 22 Q N 4.222 123.607 119.800 -0.692 0.000 2.354 22 Q HA 0.274 4.638 4.340 0.041 0.000 0.203 22 Q C 0.853 176.414 176.000 -0.732 0.000 0.933 22 Q CA 0.745 56.236 55.803 -0.520 0.000 0.901 22 Q CB 0.167 28.778 28.738 -0.210 0.000 1.007 22 Q HN 0.962 nan 8.270 nan 0.000 0.495 23 G N 0.388 108.299 108.800 -1.480 0.000 2.459 23 G HA2 -0.122 3.862 3.960 0.041 0.000 0.685 23 G HA3 -0.122 3.862 3.960 0.041 0.000 0.685 23 G C -0.809 173.820 174.900 -0.452 0.000 1.303 23 G CA -0.772 43.783 45.100 -0.908 0.000 0.907 23 G HN -0.031 nan 8.290 nan 0.000 0.632 24 T N 0.890 115.406 114.554 -0.062 0.000 2.889 24 T HA 0.571 4.945 4.350 0.041 0.000 0.291 24 T C 0.296 174.995 174.700 -0.002 0.000 0.995 24 T CA 0.100 62.229 62.100 0.048 0.000 1.092 24 T CB 1.548 70.496 68.868 0.134 0.000 0.954 24 T HN 0.659 nan 8.240 nan 0.000 0.506 25 Q N 2.020 121.822 119.800 0.004 0.000 2.490 25 Q HA 0.309 4.673 4.340 0.041 0.000 0.255 25 Q C 0.870 176.879 176.000 0.015 0.000 0.997 25 Q CA -0.314 55.490 55.803 0.002 0.000 0.709 25 Q CB 1.075 29.807 28.738 -0.010 0.000 1.255 25 Q HN 0.732 nan 8.270 nan 0.000 0.486 26 S N 3.413 119.124 115.700 0.018 0.000 2.348 26 S HA -0.034 4.460 4.470 0.041 0.000 0.221 26 S C 0.335 174.946 174.600 0.018 0.000 1.033 26 S CA 1.169 59.381 58.200 0.020 0.000 1.010 26 S CB 0.230 63.441 63.200 0.019 0.000 0.891 26 S HN 0.535 nan 8.310 nan 0.000 0.442 27 K N 2.540 122.949 120.400 0.016 0.000 2.310 27 K HA 0.300 4.644 4.320 0.041 0.000 0.290 27 K C -2.699 173.911 176.600 0.018 0.000 1.077 27 K CA -1.884 54.413 56.287 0.017 0.000 0.922 27 K CB 1.101 33.610 32.500 0.016 0.000 1.057 27 K HN 0.266 nan 8.250 nan 0.000 0.479 28 P HA -0.025 nan 4.420 nan 0.000 0.268 28 P C -0.767 176.548 177.300 0.026 0.000 1.205 28 P CA -0.134 62.980 63.100 0.023 0.000 0.771 28 P CB 0.522 32.237 31.700 0.026 0.000 0.858 29 T N 0.896 115.467 114.554 0.028 0.000 2.770 29 T HA 0.459 4.834 4.350 0.041 0.000 0.297 29 T C -2.227 172.502 174.700 0.048 0.000 0.997 29 T CA -2.074 60.046 62.100 0.033 0.000 0.949 29 T CB -0.094 68.789 68.868 0.026 0.000 0.941 29 T HN 0.219 nan 8.240 nan 0.000 0.457 30 P HA 0.153 nan 4.420 nan 0.000 0.265 30 P C -0.346 177.021 177.300 0.111 0.000 1.187 30 P CA -0.417 62.736 63.100 0.089 0.000 0.766 30 P CB 0.489 32.248 31.700 0.099 0.000 0.820 31 V N 4.090 124.098 119.914 0.157 0.000 2.509 31 V HA 0.195 4.340 4.120 0.041 0.000 0.284 31 V C 0.676 176.956 176.094 0.310 0.000 1.047 31 V CA -0.209 62.211 62.300 0.200 0.000 0.952 31 V CB 0.926 32.867 31.823 0.197 0.000 0.988 31 V HN 0.502 nan 8.190 nan 0.000 0.469 32 K N 6.281 126.785 120.400 0.173 0.000 2.259 32 K HA 0.552 4.897 4.320 0.041 0.000 0.252 32 K C -2.575 174.010 176.600 -0.025 0.000 0.936 32 K CA -1.627 54.678 56.287 0.031 0.000 0.810 32 K CB 2.181 34.650 32.500 -0.053 0.000 1.143 32 K HN 0.426 nan 8.250 nan 0.000 0.427 33 P HA 0.102 nan 4.420 nan 0.000 0.276 33 P C -0.854 176.358 177.300 -0.146 0.000 1.261 33 P CA -0.394 62.621 63.100 -0.142 0.000 0.800 33 P CB 0.496 32.039 31.700 -0.261 0.000 1.066 34 N N -0.427 118.170 118.700 -0.171 0.000 2.610 34 N HA 0.057 4.821 4.740 0.041 0.000 0.307 34 N C -0.812 174.626 175.510 -0.121 0.000 1.813 34 N CA -0.621 52.357 53.050 -0.120 0.000 0.901 34 N CB -1.016 37.418 38.487 -0.088 0.000 1.354 34 N HN 0.199 nan 8.380 nan 0.000 0.491 35 Y N 1.579 121.841 120.300 -0.063 0.000 2.881 35 Y HA 0.148 4.724 4.550 0.042 0.000 0.335 35 Y C 1.070 177.028 175.900 0.096 0.000 1.263 35 Y CA 0.536 58.645 58.100 0.014 0.000 1.572 35 Y CB 0.306 38.721 38.460 -0.075 0.000 1.237 35 Y HN 0.423 nan 8.280 nan 0.000 0.568 36 A N 4.272 127.264 122.820 0.287 0.000 2.386 36 A HA 0.594 4.939 4.320 0.041 0.000 0.311 36 A C -1.392 176.338 177.584 0.244 0.000 1.068 36 A CA -0.953 51.229 52.037 0.241 0.000 0.743 36 A CB 1.101 20.138 19.000 0.063 0.000 1.258 36 A HN 0.660 nan 8.150 nan 0.000 0.429 37 L N 1.714 122.998 121.223 0.101 0.000 2.462 37 L HA 0.301 4.665 4.340 0.041 0.000 0.272 37 L C 0.768 177.425 176.870 -0.355 0.000 1.166 37 L CA 0.742 55.348 54.840 -0.390 0.000 0.880 37 L CB 0.244 41.926 42.059 -0.628 0.000 1.142 37 L HN 0.737 nan 8.230 nan 0.000 0.473 38 K N 4.466 124.604 120.400 -0.437 0.000 2.344 38 K HA 0.303 4.648 4.320 0.041 0.000 0.200 38 K C -0.497 175.449 176.600 -1.089 0.000 1.132 38 K CA 0.766 56.650 56.287 -0.672 0.000 0.935 38 K CB 0.335 32.524 32.500 -0.518 0.000 1.089 38 K HN 0.445 nan 8.250 nan 0.000 0.496 39 F N 0.208 120.025 119.950 -0.222 0.000 2.601 39 F HA 0.322 4.872 4.527 0.040 0.000 0.309 39 F C -0.345 175.285 175.800 -0.283 0.000 1.089 39 F CA -0.837 57.049 58.000 -0.190 0.000 0.940 39 F CB 2.085 41.022 39.000 -0.105 0.000 1.273 39 F HN -0.387 nan 8.300 nan 0.000 0.450 40 T N 3.937 118.465 114.554 -0.043 0.000 2.779 40 T HA 0.599 4.974 4.350 0.041 0.000 0.280 40 T C -0.584 174.055 174.700 -0.101 0.000 0.987 40 T CA -0.570 61.448 62.100 -0.136 0.000 0.966 40 T CB 0.732 69.508 68.868 -0.154 0.000 0.933 40 T HN 0.335 nan 8.240 nan 0.000 0.442 41 L N 3.140 124.221 121.223 -0.238 0.000 2.277 41 L HA 0.717 5.081 4.340 0.041 0.000 0.284 41 L C 0.323 177.014 176.870 -0.299 0.000 1.028 41 L CA -0.886 53.686 54.840 -0.446 0.000 0.835 41 L CB 0.687 42.030 42.059 -1.193 0.000 1.215 41 L HN 0.651 nan 8.230 nan 0.000 0.425 42 A N 1.791 124.595 122.820 -0.026 0.000 2.337 42 A HA 0.918 5.262 4.320 0.041 0.000 0.331 42 A C 0.706 178.411 177.584 0.201 0.000 1.137 42 A CA 0.367 52.446 52.037 0.070 0.000 0.807 42 A CB 1.694 20.717 19.000 0.038 0.000 1.250 42 A HN 0.856 nan 8.150 nan 0.000 0.468 43 G N -0.359 108.522 108.800 0.135 0.000 3.617 43 G HA2 -0.011 3.974 3.960 0.041 0.000 0.217 43 G HA3 -0.011 3.974 3.960 0.041 0.000 0.217 43 G C 0.123 175.003 174.900 -0.033 0.000 0.967 43 G CA -0.340 44.769 45.100 0.015 0.000 0.878 43 G HN 0.776 nan 8.290 nan 0.000 0.439 44 H N 1.656 120.813 119.070 0.145 0.000 2.815 44 H HA 0.333 4.914 4.556 0.041 0.000 0.350 44 H C 1.567 176.918 175.328 0.039 0.000 1.080 44 H CA 1.402 57.502 56.048 0.086 0.000 1.433 44 H CB 1.575 31.395 29.762 0.097 0.000 1.432 44 H HN 0.321 nan 8.280 nan 0.000 0.592 45 T N -0.250 114.397 114.554 0.154 0.000 3.054 45 T HA 0.264 4.638 4.350 0.041 0.000 0.255 45 T C 0.558 175.293 174.700 0.058 0.000 1.035 45 T CA -0.146 62.000 62.100 0.075 0.000 0.941 45 T CB 0.845 69.737 68.868 0.041 0.000 1.026 45 T HN 0.368 nan 8.240 nan 0.000 0.533 46 K N 0.312 120.750 120.400 0.063 0.000 2.283 46 K HA 0.755 5.099 4.320 0.041 0.000 0.257 46 K C -0.637 175.962 176.600 -0.003 0.000 1.066 46 K CA -1.163 55.137 56.287 0.020 0.000 0.891 46 K CB 1.554 34.054 32.500 0.001 0.000 1.438 46 K HN 0.099 nan 8.250 nan 0.000 0.464 47 A N 1.097 123.898 122.820 -0.032 0.000 2.603 47 A HA 0.096 4.440 4.320 0.041 0.000 0.235 47 A C 0.178 177.692 177.584 -0.116 0.000 1.035 47 A CA 0.036 52.034 52.037 -0.065 0.000 0.755 47 A CB -0.322 18.634 19.000 -0.074 0.000 0.954 47 A HN 0.338 nan 8.150 nan 0.000 0.511 48 V N 3.115 122.949 119.914 -0.133 0.000 2.732 48 V HA 0.283 4.428 4.120 0.041 0.000 0.297 48 V C 1.423 177.423 176.094 -0.156 0.000 1.060 48 V CA 0.678 62.854 62.300 -0.207 0.000 1.038 48 V CB 1.378 33.104 31.823 -0.162 0.000 1.003 48 V HN 1.227 nan 8.190 nan 0.000 0.481 49 S N 1.116 116.721 115.700 -0.159 0.000 2.599 49 S HA 0.235 4.729 4.470 0.041 0.000 0.236 49 S C 0.646 175.236 174.600 -0.017 0.000 1.077 49 S CA 0.337 58.488 58.200 -0.083 0.000 0.906 49 S CB 0.547 63.684 63.200 -0.105 0.000 0.804 49 S HN 0.750 nan 8.310 nan 0.000 0.497 50 S N 0.542 116.176 115.700 -0.110 0.000 2.543 50 S HA 0.585 5.079 4.470 0.041 0.000 0.273 50 S C -1.336 173.121 174.600 -0.239 0.000 1.152 50 S CA -0.387 57.669 58.200 -0.240 0.000 0.910 50 S CB 1.518 64.600 63.200 -0.196 0.000 1.105 50 S HN 1.015 nan 8.310 nan 0.000 0.465 51 V N 2.050 121.772 119.914 -0.319 0.000 2.680 51 V HA 0.893 5.037 4.120 0.041 0.000 0.309 51 V C -1.207 174.752 176.094 -0.226 0.000 1.052 51 V CA -0.741 61.431 62.300 -0.213 0.000 0.908 51 V CB 1.891 33.585 31.823 -0.215 0.000 1.001 51 V HN 0.759 nan 8.190 nan 0.000 0.431 52 K N 3.259 123.619 120.400 -0.066 0.000 2.501 52 K HA 0.561 4.906 4.320 0.041 0.000 0.252 52 K C -1.507 175.204 176.600 0.185 0.000 0.934 52 K CA -0.287 56.056 56.287 0.093 0.000 0.797 52 K CB 2.448 35.137 32.500 0.315 0.000 1.270 52 K HN 0.683 nan 8.250 nan 0.000 0.431 53 F N 1.409 121.458 119.950 0.165 0.000 2.399 53 F HA 0.117 4.669 4.527 0.041 0.000 0.342 53 F C 1.503 177.020 175.800 -0.471 0.000 1.106 53 F CA -0.016 57.957 58.000 -0.045 0.000 1.196 53 F CB 0.874 39.796 39.000 -0.131 0.000 1.163 53 F HN 0.419 nan 8.300 nan 0.000 0.547 54 S N 2.954 118.177 115.700 -0.795 0.000 2.560 54 S HA 0.132 4.627 4.470 0.041 0.000 0.284 54 S C -1.972 172.281 174.600 -0.579 0.000 1.327 54 S CA -1.018 56.282 58.200 -1.501 0.000 1.055 54 S CB 0.964 63.224 63.200 -1.567 0.000 0.868 54 S HN 0.399 nan 8.310 nan 0.000 0.506 55 P HA -0.159 nan 4.420 nan 0.000 0.217 55 P C 0.995 178.188 177.300 -0.179 0.000 1.148 55 P CA 1.437 64.431 63.100 -0.175 0.000 0.828 55 P CB -0.222 31.436 31.700 -0.071 0.000 0.783 56 N N -1.253 117.333 118.700 -0.189 0.000 2.461 56 N HA 0.032 4.796 4.740 0.041 0.000 0.188 56 N C 1.284 176.708 175.510 -0.144 0.000 1.134 56 N CA 0.966 53.941 53.050 -0.125 0.000 0.878 56 N CB -1.213 37.233 38.487 -0.068 0.000 0.972 56 N HN 0.185 nan 8.380 nan 0.000 0.456 57 G N -0.065 108.577 108.800 -0.264 0.000 2.184 57 G HA2 -0.331 3.653 3.960 0.041 0.000 0.264 57 G HA3 -0.331 3.653 3.960 0.041 0.000 0.264 57 G C 0.887 175.667 174.900 -0.200 0.000 0.975 57 G CA 0.540 45.462 45.100 -0.296 0.000 0.642 57 G HN 0.404 nan 8.290 nan 0.000 0.536 58 E N -0.946 119.050 120.200 -0.339 0.000 2.158 58 E HA 0.076 4.451 4.350 0.041 0.000 0.191 58 E C 0.796 176.879 176.600 -0.862 0.000 0.982 58 E CA 0.855 56.839 56.400 -0.694 0.000 0.823 58 E CB 0.108 29.177 29.700 -1.050 0.000 0.766 58 E HN 0.761 nan 8.360 nan 0.000 0.468 59 W N -0.105 121.144 121.300 -0.084 0.000 2.962 59 W HA 0.510 5.194 4.660 0.040 0.000 0.341 59 W C -0.763 175.841 176.519 0.142 0.000 1.155 59 W CA -1.030 56.337 57.345 0.037 0.000 1.165 59 W CB 0.883 30.396 29.460 0.089 0.000 1.435 59 W HN -0.223 nan 8.180 nan 0.000 0.546 60 L N 2.488 124.022 121.223 0.519 0.000 2.341 60 L HA 0.867 5.232 4.340 0.041 0.000 0.278 60 L C -0.431 176.774 176.870 0.557 0.000 1.005 60 L CA -0.646 54.394 54.840 0.333 0.000 0.818 60 L CB 1.216 43.309 42.059 0.057 0.000 1.259 60 L HN 0.525 nan 8.230 nan 0.000 0.418 61 A N 3.159 126.298 122.820 0.532 0.000 2.317 61 A HA 0.822 5.166 4.320 0.041 0.000 0.327 61 A C -0.543 177.166 177.584 0.208 0.000 1.178 61 A CA -0.147 52.073 52.037 0.305 0.000 0.817 61 A CB 0.925 19.911 19.000 -0.022 0.000 1.189 61 A HN 0.804 nan 8.150 nan 0.000 0.489 62 S N 1.124 116.986 115.700 0.270 0.000 2.536 62 S HA 0.844 5.339 4.470 0.041 0.000 0.298 62 S C -0.292 174.379 174.600 0.118 0.000 1.083 62 S CA -0.081 58.253 58.200 0.223 0.000 0.995 62 S CB 1.559 65.048 63.200 0.482 0.000 1.058 62 S HN 1.624 nan 8.310 nan 0.000 0.488 63 S N 0.717 116.383 115.700 -0.057 0.000 2.568 63 S HA 0.878 5.372 4.470 0.041 0.000 0.293 63 S C -0.571 173.855 174.600 -0.290 0.000 1.089 63 S CA -0.706 57.418 58.200 -0.126 0.000 0.945 63 S CB 1.611 64.752 63.200 -0.098 0.000 1.077 63 S HN 1.156 nan 8.310 nan 0.000 0.485 64 S N -0.165 115.370 115.700 -0.276 0.000 2.579 64 S HA 0.660 5.154 4.470 0.041 0.000 0.272 64 S C 0.847 175.354 174.600 -0.156 0.000 1.141 64 S CA -0.182 57.826 58.200 -0.319 0.000 0.843 64 S CB 1.147 64.002 63.200 -0.576 0.000 1.122 64 S HN 1.512 nan 8.310 nan 0.000 0.468 65 A N 1.693 124.435 122.820 -0.129 0.000 2.131 65 A HA -0.086 4.259 4.320 0.041 0.000 0.220 65 A C 1.318 178.871 177.584 -0.051 0.000 1.158 65 A CA 2.119 54.102 52.037 -0.089 0.000 0.665 65 A CB -0.905 18.052 19.000 -0.072 0.000 0.795 65 A HN 0.919 nan 8.150 nan 0.000 0.460 66 D N -1.304 119.083 120.400 -0.021 0.000 2.352 66 D HA -0.028 4.637 4.640 0.041 0.000 0.232 66 D C 0.596 176.916 176.300 0.033 0.000 1.055 66 D CA 0.556 54.571 54.000 0.026 0.000 0.891 66 D CB -0.476 40.375 40.800 0.085 0.000 0.897 66 D HN 0.543 nan 8.370 nan 0.000 0.529 67 K N -1.570 118.838 120.400 0.013 0.000 3.512 67 K HA -0.157 4.188 4.320 0.041 0.000 0.309 67 K C -0.272 176.364 176.600 0.061 0.000 1.350 67 K CA 0.646 56.958 56.287 0.041 0.000 0.960 67 K CB -1.937 30.597 32.500 0.057 0.000 1.290 67 K HN 0.298 nan 8.250 nan 0.000 0.454 68 L N 1.009 122.269 121.223 0.061 0.000 2.322 68 L HA 0.637 5.002 4.340 0.041 0.000 0.269 68 L C 0.243 177.150 176.870 0.061 0.000 1.012 68 L CA -1.267 53.602 54.840 0.049 0.000 0.815 68 L CB 1.475 43.589 42.059 0.090 0.000 1.295 68 L HN -0.023 nan 8.230 nan 0.000 0.438 69 I N 1.326 121.845 120.570 -0.085 0.000 2.441 69 I HA 0.395 4.590 4.170 0.041 0.000 0.295 69 I C -0.457 175.590 176.117 -0.117 0.000 0.994 69 I CA -0.566 60.668 61.300 -0.110 0.000 1.144 69 I CB 1.917 39.687 38.000 -0.383 0.000 1.314 69 I HN 0.495 nan 8.210 nan 0.000 0.445 70 K N 5.871 126.264 120.400 -0.011 0.000 2.318 70 K HA 0.659 5.004 4.320 0.041 0.000 0.249 70 K C -1.293 175.093 176.600 -0.355 0.000 0.942 70 K CA -0.824 55.303 56.287 -0.266 0.000 0.808 70 K CB 2.548 34.840 32.500 -0.348 0.000 1.189 70 K HN 0.307 nan 8.250 nan 0.000 0.428 71 I N 1.902 122.072 120.570 -0.667 0.000 2.474 71 I HA 0.422 4.617 4.170 0.041 0.000 0.294 71 I C -1.036 174.722 176.117 -0.599 0.000 1.005 71 I CA -0.848 60.196 61.300 -0.427 0.000 1.113 71 I CB 0.937 38.675 38.000 -0.436 0.000 1.289 71 I HN 0.598 nan 8.210 nan 0.000 0.436 72 W N 2.825 124.176 121.300 0.085 0.000 2.936 72 W HA 0.656 5.342 4.660 0.042 0.000 0.338 72 W C 0.453 177.154 176.519 0.304 0.000 1.121 72 W CA -1.073 56.346 57.345 0.124 0.000 1.209 72 W CB 1.218 30.734 29.460 0.093 0.000 1.420 72 W HN 0.659 nan 8.180 nan 0.000 0.516 73 G N 0.712 109.776 108.800 0.440 0.000 2.343 73 G HA2 0.380 4.365 3.960 0.041 0.000 0.254 73 G HA3 0.380 4.365 3.960 0.041 0.000 0.254 73 G C 0.774 175.724 174.900 0.084 0.000 1.277 73 G CA 0.165 45.389 45.100 0.206 0.000 0.909 73 G HN 0.817 nan 8.290 nan 0.000 0.502 74 A N 2.691 125.468 122.820 -0.072 0.000 2.015 74 A HA 0.008 4.353 4.320 0.041 0.000 0.219 74 A C 1.674 179.107 177.584 -0.252 0.000 1.163 74 A CA 1.192 53.171 52.037 -0.098 0.000 0.646 74 A CB -0.214 18.629 19.000 -0.262 0.000 0.806 74 A HN 0.740 nan 8.150 nan 0.000 0.448 75 Y N -0.301 119.997 120.300 -0.002 0.000 2.524 75 Y HA 0.093 4.668 4.550 0.042 0.000 0.270 75 Y C 1.539 177.419 175.900 -0.033 0.000 1.094 75 Y CA 0.496 58.584 58.100 -0.020 0.000 1.276 75 Y CB 0.185 38.602 38.460 -0.072 0.000 1.130 75 Y HN 0.533 nan 8.280 nan 0.000 0.536 76 D N -2.402 117.941 120.400 -0.095 0.000 2.474 76 D HA 0.194 4.859 4.640 0.041 0.000 0.213 76 D C 1.787 177.396 176.300 -1.152 0.000 1.120 76 D CA 0.577 54.289 54.000 -0.481 0.000 0.836 76 D CB -0.040 40.660 40.800 -0.167 0.000 1.019 76 D HN 0.184 nan 8.370 nan 0.000 0.507 77 G N 1.205 109.610 108.800 -0.658 0.000 2.166 77 G HA2 -0.385 3.599 3.960 0.041 0.000 0.260 77 G HA3 -0.385 3.599 3.960 0.041 0.000 0.260 77 G C 0.206 175.084 174.900 -0.038 0.000 0.986 77 G CA 0.513 45.376 45.100 -0.395 0.000 0.683 77 G HN 0.644 nan 8.290 nan 0.000 0.527 78 K N 0.123 120.521 120.400 -0.004 0.000 2.379 78 K HA 0.399 4.744 4.320 0.041 0.000 0.284 78 K C 0.392 177.157 176.600 0.276 0.000 1.044 78 K CA -0.940 55.427 56.287 0.134 0.000 0.974 78 K CB 0.071 32.611 32.500 0.067 0.000 0.962 78 K HN 0.141 nan 8.250 nan 0.000 0.474 79 F N 4.785 124.838 119.950 0.172 0.000 2.602 79 F HA -0.039 4.513 4.527 0.040 0.000 0.385 79 F C 0.718 176.429 175.800 -0.148 0.000 1.063 79 F CA 0.574 58.503 58.000 -0.119 0.000 1.233 79 F CB 0.714 39.580 39.000 -0.224 0.000 1.067 79 F HN 0.717 nan 8.300 nan 0.000 0.564 80 E N 4.655 124.126 120.200 -1.214 0.000 2.288 80 E HA 0.095 4.469 4.350 0.041 0.000 0.200 80 E C -0.306 175.607 176.600 -1.146 0.000 0.880 80 E CA 0.377 56.265 56.400 -0.853 0.000 0.971 80 E CB 0.191 29.590 29.700 -0.502 0.000 0.954 80 E HN 0.716 nan 8.360 nan 0.000 0.489 81 K N -0.323 119.148 120.400 -1.548 0.000 2.642 81 K HA 0.423 4.767 4.320 0.041 0.000 0.290 81 K C -1.267 174.954 176.600 -0.631 0.000 1.006 81 K CA -0.623 55.111 56.287 -0.920 0.000 0.869 81 K CB 1.410 33.602 32.500 -0.514 0.000 1.499 81 K HN -0.249 nan 8.250 nan 0.000 0.403 82 T N 1.833 116.281 114.554 -0.177 0.000 2.797 82 T HA 0.506 4.880 4.350 0.041 0.000 0.279 82 T C -0.311 174.255 174.700 -0.224 0.000 0.991 82 T CA -0.640 61.380 62.100 -0.134 0.000 0.979 82 T CB 0.476 69.336 68.868 -0.013 0.000 0.943 82 T HN 0.399 nan 8.240 nan 0.000 0.444 83 I N 3.415 123.790 120.570 -0.325 0.000 2.362 83 I HA 0.474 4.669 4.170 0.041 0.000 0.289 83 I C 0.297 176.117 176.117 -0.495 0.000 0.994 83 I CA -0.488 60.524 61.300 -0.481 0.000 1.158 83 I CB 1.489 39.036 38.000 -0.755 0.000 1.315 83 I HN 0.691 nan 8.210 nan 0.000 0.451 84 S N 3.208 118.709 115.700 -0.332 0.000 2.599 84 S HA 0.928 5.423 4.470 0.041 0.000 0.287 84 S C 0.060 174.725 174.600 0.108 0.000 1.105 84 S CA 0.052 58.176 58.200 -0.126 0.000 0.899 84 S CB 2.454 65.626 63.200 -0.047 0.000 1.100 84 S HN 0.959 nan 8.310 nan 0.000 0.482 85 G N 0.206 109.114 108.800 0.181 0.000 3.617 85 G HA2 0.021 4.005 3.960 0.041 0.000 0.217 85 G HA3 0.021 4.005 3.960 0.041 0.000 0.217 85 G C -0.195 174.783 174.900 0.130 0.000 0.967 85 G CA -0.557 44.672 45.100 0.215 0.000 0.878 85 G HN 0.777 nan 8.290 nan 0.000 0.439 86 H N 1.402 120.612 119.070 0.233 0.000 2.897 86 H HA 0.259 4.840 4.556 0.042 0.000 0.347 86 H C 1.039 176.409 175.328 0.069 0.000 1.068 86 H CA 0.720 56.848 56.048 0.132 0.000 1.426 86 H CB 1.316 31.154 29.762 0.126 0.000 1.410 86 H HN 0.280 nan 8.280 nan 0.000 0.597 87 K N 2.100 122.617 120.400 0.195 0.000 2.361 87 K HA 0.190 4.535 4.320 0.041 0.000 0.196 87 K C 0.329 176.970 176.600 0.068 0.000 1.039 87 K CA 0.532 56.880 56.287 0.103 0.000 1.001 87 K CB 0.673 33.221 32.500 0.080 0.000 0.795 87 K HN 0.316 nan 8.250 nan 0.000 0.495 88 L N -1.331 119.927 121.223 0.058 0.000 2.301 88 L HA 0.396 4.760 4.340 0.041 0.000 0.249 88 L C 0.423 177.258 176.870 -0.058 0.000 1.069 88 L CA -1.377 53.453 54.840 -0.015 0.000 0.865 88 L CB 1.192 43.222 42.059 -0.048 0.000 1.467 88 L HN -0.044 nan 8.230 nan 0.000 0.419 89 G N 0.277 109.008 108.800 -0.114 0.000 2.630 89 G HA2 0.383 4.368 3.960 0.041 0.000 0.236 89 G HA3 0.383 4.368 3.960 0.041 0.000 0.236 89 G C -0.646 174.142 174.900 -0.187 0.000 1.248 89 G CA -0.157 44.863 45.100 -0.133 0.000 0.844 89 G HN 0.356 nan 8.290 nan 0.000 0.588 90 I N 0.035 120.505 120.570 -0.167 0.000 2.465 90 I HA 0.194 4.388 4.170 0.041 0.000 0.291 90 I C 0.681 176.694 176.117 -0.173 0.000 1.014 90 I CA -0.497 60.685 61.300 -0.196 0.000 1.093 90 I CB 2.361 40.281 38.000 -0.134 0.000 1.267 90 I HN 0.463 nan 8.210 nan 0.000 0.431 91 S N 2.174 117.758 115.700 -0.192 0.000 2.502 91 S HA 0.142 4.636 4.470 0.041 0.000 0.215 91 S C -0.088 174.388 174.600 -0.206 0.000 1.009 91 S CA 0.183 58.231 58.200 -0.253 0.000 0.908 91 S CB 0.042 62.987 63.200 -0.424 0.000 0.801 91 S HN 0.708 nan 8.310 nan 0.000 0.505 92 D N -0.595 119.736 120.400 -0.115 0.000 2.623 92 D HA 0.521 5.186 4.640 0.041 0.000 0.241 92 D C -1.695 174.607 176.300 0.003 0.000 1.241 92 D CA -0.260 53.736 54.000 -0.006 0.000 0.788 92 D CB 2.183 43.011 40.800 0.047 0.000 1.413 92 D HN -0.060 nan 8.370 nan 0.000 0.429 93 V N 0.422 120.347 119.914 0.018 0.000 3.114 93 V HA 0.983 5.127 4.120 0.041 0.000 0.308 93 V C -1.561 174.569 176.094 0.061 0.000 1.168 93 V CA -0.092 62.214 62.300 0.009 0.000 1.015 93 V CB 1.800 33.577 31.823 -0.078 0.000 1.050 93 V HN 0.889 nan 8.190 nan 0.000 0.433 94 A N 3.724 126.598 122.820 0.090 0.000 2.594 94 A HA 0.814 5.158 4.320 0.041 0.000 0.295 94 A C -2.071 175.687 177.584 0.290 0.000 1.071 94 A CA -0.583 51.606 52.037 0.254 0.000 0.685 94 A CB 1.219 20.439 19.000 0.366 0.000 1.285 94 A HN 0.847 nan 8.150 nan 0.000 0.405 95 W N 1.426 122.917 121.300 0.319 0.000 2.449 95 W HA 0.550 5.234 4.660 0.040 0.000 0.331 95 W C 1.026 177.508 176.519 -0.062 0.000 1.119 95 W CA 0.252 57.697 57.345 0.165 0.000 1.240 95 W CB 1.727 31.253 29.460 0.109 0.000 1.251 95 W HN 0.866 nan 8.180 nan 0.000 0.576 96 S N 0.302 115.780 115.700 -0.370 0.000 2.600 96 S HA 0.108 4.603 4.470 0.041 0.000 0.265 96 S C 0.950 175.445 174.600 -0.174 0.000 1.325 96 S CA -0.342 57.355 58.200 -0.838 0.000 1.002 96 S CB 1.269 63.852 63.200 -1.029 0.000 0.921 96 S HN 0.453 nan 8.310 nan 0.000 0.554 97 S N 1.180 116.794 115.700 -0.142 0.000 2.399 97 S HA -0.115 4.379 4.470 0.041 0.000 0.231 97 S C 1.302 175.890 174.600 -0.020 0.000 1.022 97 S CA 1.442 59.625 58.200 -0.029 0.000 0.983 97 S CB -0.618 62.571 63.200 -0.019 0.000 0.803 97 S HN 0.962 nan 8.310 nan 0.000 0.480 98 D N 0.173 120.553 120.400 -0.033 0.000 2.328 98 D HA 0.158 4.822 4.640 0.041 0.000 0.226 98 D C 0.444 176.768 176.300 0.041 0.000 1.066 98 D CA 0.366 54.366 54.000 -0.000 0.000 0.861 98 D CB -0.423 40.376 40.800 -0.003 0.000 0.912 98 D HN 0.093 nan 8.370 nan 0.000 0.521 99 S N -0.849 114.897 115.700 0.077 0.000 3.270 99 S HA -0.218 4.277 4.470 0.041 0.000 0.293 99 S C 0.961 175.758 174.600 0.329 0.000 1.278 99 S CA 0.903 59.219 58.200 0.192 0.000 1.038 99 S CB -1.585 61.632 63.200 0.029 0.000 1.218 99 S HN 0.466 nan 8.310 nan 0.000 0.659 100 N N 0.222 119.033 118.700 0.184 0.000 2.409 100 N HA 0.274 5.038 4.740 0.041 0.000 0.174 100 N C 0.421 175.999 175.510 0.113 0.000 1.037 100 N CA 0.668 53.801 53.050 0.138 0.000 0.898 100 N CB 0.154 38.682 38.487 0.067 0.000 1.010 100 N HN 0.501 nan 8.380 nan 0.000 0.445 101 L N 0.690 121.957 121.223 0.074 0.000 2.341 101 L HA 0.556 4.920 4.340 0.041 0.000 0.267 101 L C -0.596 176.302 176.870 0.046 0.000 1.009 101 L CA -0.704 54.169 54.840 0.055 0.000 0.819 101 L CB 2.314 44.392 42.059 0.031 0.000 1.323 101 L HN -0.226 nan 8.230 nan 0.000 0.425 102 L N 1.640 122.936 121.223 0.120 0.000 2.370 102 L HA 0.678 5.043 4.340 0.041 0.000 0.266 102 L C -0.849 176.263 176.870 0.404 0.000 1.002 102 L CA -0.836 54.074 54.840 0.117 0.000 0.818 102 L CB 2.681 44.614 42.059 -0.209 0.000 1.325 102 L HN 0.275 nan 8.230 nan 0.000 0.418 103 V N 1.579 121.717 119.914 0.373 0.000 2.628 103 V HA 0.759 4.903 4.120 0.041 0.000 0.306 103 V C -0.429 175.776 176.094 0.184 0.000 1.045 103 V CA -0.137 62.266 62.300 0.171 0.000 0.905 103 V CB 2.230 33.940 31.823 -0.189 0.000 0.997 103 V HN 0.883 nan 8.190 nan 0.000 0.436 104 S N 5.099 120.953 115.700 0.256 0.000 2.542 104 S HA 0.929 5.424 4.470 0.041 0.000 0.293 104 S C -0.517 174.169 174.600 0.143 0.000 1.089 104 S CA -0.336 58.017 58.200 0.256 0.000 0.961 104 S CB 1.929 65.430 63.200 0.503 0.000 1.062 104 S HN 1.633 nan 8.310 nan 0.000 0.483 105 A N 1.272 124.097 122.820 0.010 0.000 2.304 105 A HA 0.818 5.163 4.320 0.041 0.000 0.314 105 A C -0.116 177.352 177.584 -0.193 0.000 1.187 105 A CA -0.664 51.338 52.037 -0.059 0.000 0.810 105 A CB 1.172 20.162 19.000 -0.017 0.000 1.183 105 A HN 0.968 nan 8.150 nan 0.000 0.487 106 S N 0.837 116.374 115.700 -0.273 0.000 2.599 106 S HA 0.437 4.931 4.470 0.041 0.000 0.294 106 S C 0.034 174.541 174.600 -0.155 0.000 1.094 106 S CA -0.555 57.415 58.200 -0.384 0.000 0.931 106 S CB 1.208 63.850 63.200 -0.929 0.000 1.093 106 S HN 0.584 nan 8.310 nan 0.000 0.488 107 D N 1.599 121.881 120.400 -0.198 0.000 2.309 107 D HA -0.069 4.595 4.640 0.041 0.000 0.212 107 D C 1.027 177.364 176.300 0.062 0.000 0.968 107 D CA 0.985 54.876 54.000 -0.182 0.000 0.882 107 D CB -0.195 40.292 40.800 -0.521 0.000 0.918 107 D HN 0.765 nan 8.370 nan 0.000 0.503 108 D N 0.295 120.705 120.400 0.018 0.000 2.352 108 D HA -0.090 4.575 4.640 0.041 0.000 0.232 108 D C 0.369 176.733 176.300 0.108 0.000 1.055 108 D CA 0.077 54.127 54.000 0.083 0.000 0.891 108 D CB -0.211 40.655 40.800 0.110 0.000 0.897 108 D HN 0.063 nan 8.370 nan 0.000 0.529 109 K N -1.655 118.819 120.400 0.123 0.000 3.500 109 K HA -0.168 4.176 4.320 0.041 0.000 0.313 109 K C 0.083 176.772 176.600 0.149 0.000 1.338 109 K CA 1.317 57.690 56.287 0.143 0.000 0.963 109 K CB -2.518 30.060 32.500 0.129 0.000 1.267 109 K HN 0.576 nan 8.250 nan 0.000 0.448 110 T N -1.429 113.191 114.554 0.110 0.000 2.942 110 T HA 0.741 5.115 4.350 0.041 0.000 0.289 110 T C -0.144 174.594 174.700 0.063 0.000 1.044 110 T CA -1.139 61.008 62.100 0.078 0.000 1.023 110 T CB 1.907 70.816 68.868 0.068 0.000 1.123 110 T HN 0.088 nan 8.240 nan 0.000 0.512 111 L N 1.022 122.196 121.223 -0.082 0.000 2.331 111 L HA 0.653 5.018 4.340 0.041 0.000 0.275 111 L C 0.252 177.036 176.870 -0.144 0.000 1.022 111 L CA -0.749 54.033 54.840 -0.096 0.000 0.812 111 L CB 1.627 43.488 42.059 -0.330 0.000 1.257 111 L HN 0.655 nan 8.230 nan 0.000 0.435 112 K N 2.526 122.869 120.400 -0.095 0.000 2.316 112 K HA 0.645 4.989 4.320 0.041 0.000 0.251 112 K C -1.244 175.015 176.600 -0.568 0.000 0.934 112 K CA -0.549 55.432 56.287 -0.509 0.000 0.802 112 K CB 2.353 34.267 32.500 -0.977 0.000 1.171 112 K HN 0.409 nan 8.250 nan 0.000 0.426 113 I N 2.278 122.487 120.570 -0.602 0.000 2.336 113 I HA 0.329 4.524 4.170 0.041 0.000 0.292 113 I C -0.962 174.870 176.117 -0.474 0.000 0.991 113 I CA -0.656 60.439 61.300 -0.342 0.000 1.227 113 I CB 0.724 38.641 38.000 -0.139 0.000 1.366 113 I HN 0.406 nan 8.210 nan 0.000 0.466 114 W N 4.581 125.862 121.300 -0.032 0.000 2.632 114 W HA 0.314 4.999 4.660 0.041 0.000 0.328 114 W C -0.064 176.421 176.519 -0.057 0.000 1.044 114 W CA -0.643 56.659 57.345 -0.071 0.000 1.225 114 W CB 0.940 30.330 29.460 -0.117 0.000 1.396 114 W HN 0.356 nan 8.180 nan 0.000 0.499 115 D N 2.104 122.607 120.400 0.173 0.000 2.325 115 D HA 0.066 4.731 4.640 0.041 0.000 0.251 115 D C 0.854 177.189 176.300 0.057 0.000 1.196 115 D CA 0.104 54.158 54.000 0.090 0.000 0.866 115 D CB 1.855 42.685 40.800 0.050 0.000 1.101 115 D HN 0.246 nan 8.370 nan 0.000 0.476 116 V N 3.857 123.778 119.914 0.012 0.000 2.407 116 V HA -0.261 3.884 4.120 0.041 0.000 0.248 116 V C 2.562 178.578 176.094 -0.129 0.000 1.055 116 V CA 2.123 64.371 62.300 -0.086 0.000 1.049 116 V CB -0.593 31.198 31.823 -0.053 0.000 0.662 116 V HN 0.694 nan 8.190 nan 0.000 0.455 117 S N 1.070 116.726 115.700 -0.074 0.000 2.368 117 S HA -0.181 4.313 4.470 0.041 0.000 0.224 117 S C 2.046 176.594 174.600 -0.087 0.000 1.029 117 S CA 1.590 59.735 58.200 -0.092 0.000 0.988 117 S CB -0.577 62.602 63.200 -0.036 0.000 0.838 117 S HN 0.716 nan 8.310 nan 0.000 0.462 118 S N 0.318 115.989 115.700 -0.048 0.000 2.486 118 S HA 0.445 4.939 4.470 0.041 0.000 0.220 118 S C 1.786 176.363 174.600 -0.038 0.000 1.011 118 S CA 0.640 58.818 58.200 -0.035 0.000 0.921 118 S CB -0.557 62.639 63.200 -0.008 0.000 0.785 118 S HN 1.514 nan 8.310 nan 0.000 0.517 119 G N 1.204 109.982 108.800 -0.035 0.000 2.179 119 G HA2 -0.258 3.727 3.960 0.041 0.000 0.260 119 G HA3 -0.258 3.727 3.960 0.041 0.000 0.260 119 G C -0.027 174.958 174.900 0.142 0.000 0.977 119 G CA 0.343 45.427 45.100 -0.026 0.000 0.641 119 G HN 0.584 nan 8.290 nan 0.000 0.533 120 K N -0.102 120.383 120.400 0.142 0.000 2.218 120 K HA 0.438 4.782 4.320 0.041 0.000 0.276 120 K C 0.602 177.312 176.600 0.184 0.000 1.022 120 K CA -0.284 56.095 56.287 0.153 0.000 0.946 120 K CB 1.383 33.911 32.500 0.048 0.000 1.000 120 K HN 0.264 nan 8.250 nan 0.000 0.468 121 C N 5.324 124.629 119.300 0.010 0.000 2.555 121 C HA 0.165 4.650 4.460 0.041 0.000 0.385 121 C C 1.689 176.505 174.990 -0.290 0.000 1.296 121 C CA -0.478 58.259 59.018 -0.468 0.000 1.757 121 C CB -1.530 25.768 27.740 -0.737 0.000 2.445 121 C HN 0.824 nan 8.230 nan 0.000 0.571 122 L N 4.065 125.124 121.223 -0.274 0.000 2.162 122 L HA 0.225 4.589 4.340 0.041 0.000 0.205 122 L C 0.995 177.756 176.870 -0.182 0.000 1.086 122 L CA 1.049 55.791 54.840 -0.164 0.000 0.778 122 L CB -0.373 41.630 42.059 -0.093 0.000 0.928 122 L HN 0.572 nan 8.230 nan 0.000 0.446 123 K N -0.106 120.134 120.400 -0.266 0.000 2.542 123 K HA 0.391 4.736 4.320 0.041 0.000 0.259 123 K C -1.191 175.215 176.600 -0.323 0.000 0.932 123 K CA -0.255 55.895 56.287 -0.227 0.000 0.820 123 K CB 2.386 34.788 32.500 -0.164 0.000 1.345 123 K HN -0.297 nan 8.250 nan 0.000 0.432 124 T N 2.872 117.270 114.554 -0.260 0.000 2.770 124 T HA 0.467 4.842 4.350 0.041 0.000 0.283 124 T C 0.101 174.663 174.700 -0.231 0.000 0.988 124 T CA -0.600 61.339 62.100 -0.268 0.000 0.957 124 T CB 0.510 69.250 68.868 -0.213 0.000 0.930 124 T HN 0.224 nan 8.240 nan 0.000 0.443 125 L N 4.592 125.604 121.223 -0.351 0.000 2.259 125 L HA 0.451 4.815 4.340 0.041 0.000 0.288 125 L C 0.419 177.066 176.870 -0.372 0.000 1.051 125 L CA -0.520 53.988 54.840 -0.554 0.000 0.824 125 L CB 0.316 41.593 42.059 -1.303 0.000 1.206 125 L HN 0.390 nan 8.230 nan 0.000 0.429 126 K N 2.152 122.543 120.400 -0.014 0.000 2.207 126 K HA 0.743 5.088 4.320 0.041 0.000 0.255 126 K C 0.532 177.342 176.600 0.349 0.000 0.941 126 K CA -0.392 55.978 56.287 0.139 0.000 0.825 126 K CB 2.448 34.996 32.500 0.081 0.000 1.119 126 K HN 0.712 nan 8.250 nan 0.000 0.430 127 G N 0.981 109.955 108.800 0.290 0.000 3.724 127 G HA2 -0.106 3.879 3.960 0.041 0.000 0.212 127 G HA3 -0.106 3.879 3.960 0.041 0.000 0.212 127 G C -0.224 174.728 174.900 0.086 0.000 0.928 127 G CA -0.480 44.715 45.100 0.159 0.000 0.879 127 G HN 0.542 nan 8.290 nan 0.000 0.424 128 H N 1.556 120.773 119.070 0.245 0.000 2.771 128 H HA 0.409 4.990 4.556 0.042 0.000 0.364 128 H C 1.388 176.774 175.328 0.097 0.000 1.133 128 H CA 1.187 57.333 56.048 0.162 0.000 1.423 128 H CB 1.743 31.623 29.762 0.197 0.000 1.425 128 H HN 0.333 nan 8.280 nan 0.000 0.606 129 S N 1.453 117.280 115.700 0.210 0.000 2.554 129 S HA 0.101 4.596 4.470 0.041 0.000 0.226 129 S C 0.570 175.197 174.600 0.045 0.000 0.980 129 S CA -0.432 57.828 58.200 0.099 0.000 0.939 129 S CB 0.365 63.603 63.200 0.062 0.000 0.832 129 S HN 0.579 nan 8.310 nan 0.000 0.486 130 N N -0.361 118.372 118.700 0.055 0.000 3.277 130 N HA 0.324 5.089 4.740 0.041 0.000 0.278 130 N C -1.829 173.672 175.510 -0.016 0.000 1.544 130 N CA -0.726 52.269 53.050 -0.092 0.000 0.869 130 N CB 0.332 38.743 38.487 -0.127 0.000 1.584 130 N HN 0.016 nan 8.380 nan 0.000 0.564 131 Y N 0.198 120.448 120.300 -0.082 0.000 2.904 131 Y HA 0.033 4.608 4.550 0.041 0.000 0.336 131 Y C 0.681 176.579 175.900 -0.004 0.000 1.263 131 Y CA -0.209 57.812 58.100 -0.132 0.000 1.547 131 Y CB -0.208 37.990 38.460 -0.436 0.000 1.272 131 Y HN 0.002 nan 8.280 nan 0.000 0.596 132 V N 5.300 125.304 119.914 0.149 0.000 2.432 132 V HA 0.061 4.205 4.120 0.041 0.000 0.275 132 V C 0.393 176.590 176.094 0.172 0.000 1.043 132 V CA -0.332 62.008 62.300 0.065 0.000 0.925 132 V CB 0.803 32.646 31.823 0.032 0.000 0.985 132 V HN 0.828 nan 8.190 nan 0.000 0.466 133 F N 4.099 124.085 119.950 0.060 0.000 2.602 133 F HA 0.313 4.862 4.527 0.037 0.000 0.284 133 F C 0.896 176.747 175.800 0.085 0.000 1.111 133 F CA -0.187 57.878 58.000 0.109 0.000 1.405 133 F CB 0.658 39.758 39.000 0.167 0.000 1.121 133 F HN 0.614 nan 8.300 nan 0.000 0.603 134 C N -0.205 119.176 119.300 0.135 0.000 3.086 134 C HA 0.793 5.277 4.460 0.041 0.000 0.311 134 C C -0.608 174.461 174.990 0.132 0.000 1.260 134 C CA -1.310 57.773 59.018 0.108 0.000 1.426 134 C CB 0.824 28.672 27.740 0.181 0.000 1.826 134 C HN 0.559 nan 8.230 nan 0.000 0.474 135 C N 1.047 120.439 119.300 0.153 0.000 3.285 135 C HA 0.920 5.404 4.460 0.041 0.000 0.325 135 C C -1.253 173.859 174.990 0.203 0.000 1.304 135 C CA -0.437 58.666 59.018 0.143 0.000 1.319 135 C CB 0.607 28.388 27.740 0.068 0.000 1.640 135 C HN 1.194 nan 8.230 nan 0.000 0.477 136 N N -0.560 118.264 118.700 0.206 0.000 2.636 136 N HA 0.634 5.399 4.740 0.041 0.000 0.261 136 N C -1.569 174.142 175.510 0.335 0.000 1.195 136 N CA -0.421 52.832 53.050 0.337 0.000 0.902 136 N CB 1.378 40.132 38.487 0.444 0.000 1.627 136 N HN 0.674 nan 8.380 nan 0.000 0.491 137 F N 1.293 121.449 119.950 0.343 0.000 2.382 137 F HA 0.291 4.842 4.527 0.040 0.000 0.331 137 F C 1.136 177.060 175.800 0.207 0.000 1.121 137 F CA -0.428 57.728 58.000 0.260 0.000 1.183 137 F CB 0.574 39.677 39.000 0.172 0.000 1.207 137 F HN 0.487 nan 8.300 nan 0.000 0.555 138 N N 2.178 120.853 118.700 -0.041 0.000 2.424 138 N HA 0.196 4.961 4.740 0.041 0.000 0.257 138 N C -2.399 173.032 175.510 -0.131 0.000 1.250 138 N CA -1.923 50.771 53.050 -0.593 0.000 0.946 138 N CB 0.009 37.639 38.487 -1.429 0.000 1.175 138 N HN 0.136 nan 8.380 nan 0.000 0.477 139 P HA -0.209 nan 4.420 nan 0.000 0.216 139 P C 1.355 178.628 177.300 -0.045 0.000 1.153 139 P CA 1.824 64.899 63.100 -0.042 0.000 0.858 139 P CB 0.149 31.819 31.700 -0.049 0.000 0.789 140 Q N -0.680 119.071 119.800 -0.082 0.000 2.226 140 Q HA -0.116 4.249 4.340 0.041 0.000 0.204 140 Q C 0.385 176.376 176.000 -0.014 0.000 0.975 140 Q CA 1.371 57.145 55.803 -0.048 0.000 0.866 140 Q CB -0.300 28.403 28.738 -0.059 0.000 0.915 140 Q HN -0.029 nan 8.270 nan 0.000 0.440 141 S N 0.611 116.321 115.700 0.016 0.000 3.476 141 S HA -0.181 4.314 4.470 0.041 0.000 0.309 141 S C 0.507 175.220 174.600 0.189 0.000 1.222 141 S CA 0.824 59.112 58.200 0.147 0.000 0.922 141 S CB -1.815 61.359 63.200 -0.043 0.000 1.023 141 S HN 0.813 nan 8.310 nan 0.000 0.591 142 N N 0.802 119.559 118.700 0.095 0.000 2.422 142 N HA 0.095 4.860 4.740 0.041 0.000 0.181 142 N C 0.275 175.851 175.510 0.111 0.000 1.080 142 N CA 0.279 53.386 53.050 0.095 0.000 0.893 142 N CB 0.059 38.571 38.487 0.042 0.000 0.973 142 N HN 0.557 nan 8.380 nan 0.000 0.456 143 L N 0.637 121.916 121.223 0.093 0.000 2.341 143 L HA 0.583 4.948 4.340 0.041 0.000 0.267 143 L C -0.556 176.404 176.870 0.149 0.000 1.009 143 L CA -0.941 53.967 54.840 0.113 0.000 0.819 143 L CB 2.406 44.505 42.059 0.066 0.000 1.323 143 L HN -0.153 nan 8.230 nan 0.000 0.425 144 I N 1.609 122.296 120.570 0.195 0.000 2.569 144 I HA 0.459 4.654 4.170 0.041 0.000 0.296 144 I C -0.710 175.660 176.117 0.421 0.000 1.028 144 I CA -0.822 60.571 61.300 0.155 0.000 1.082 144 I CB 2.586 40.485 38.000 -0.167 0.000 1.264 144 I HN 0.209 nan 8.210 nan 0.000 0.429 145 V N 5.607 125.756 119.914 0.393 0.000 2.513 145 V HA 0.731 4.875 4.120 0.041 0.000 0.299 145 V C -0.296 175.939 176.094 0.235 0.000 1.035 145 V CA -0.011 62.426 62.300 0.228 0.000 0.889 145 V CB 1.951 33.670 31.823 -0.174 0.000 0.988 145 V HN 0.868 nan 8.190 nan 0.000 0.440 146 S N 4.319 120.209 115.700 0.317 0.000 2.570 146 S HA 0.931 5.426 4.470 0.041 0.000 0.286 146 S C -0.333 174.422 174.600 0.259 0.000 1.099 146 S CA -0.231 58.171 58.200 0.337 0.000 0.913 146 S CB 1.857 65.411 63.200 0.589 0.000 1.085 146 S HN 1.372 nan 8.310 nan 0.000 0.480 147 G N -0.068 108.825 108.800 0.155 0.000 2.524 147 G HA2 0.671 4.656 3.960 0.041 0.000 0.310 147 G HA3 0.671 4.656 3.960 0.041 0.000 0.310 147 G C -1.085 173.804 174.900 -0.020 0.000 1.279 147 G CA -0.701 44.446 45.100 0.079 0.000 0.974 147 G HN 0.981 nan 8.290 nan 0.000 0.484 148 S N 0.155 115.797 115.700 -0.097 0.000 2.595 148 S HA 0.529 5.024 4.470 0.041 0.000 0.281 148 S C 0.300 174.921 174.600 0.036 0.000 1.117 148 S CA -0.587 57.541 58.200 -0.121 0.000 0.873 148 S CB 1.037 63.881 63.200 -0.594 0.000 1.108 148 S HN 0.331 nan 8.310 nan 0.000 0.477 149 F N 2.024 121.912 119.950 -0.103 0.000 2.307 149 F HA -0.035 4.515 4.527 0.037 0.000 0.301 149 F C 2.099 177.832 175.800 -0.112 0.000 1.076 149 F CA 1.696 59.616 58.000 -0.133 0.000 1.383 149 F CB -0.251 38.658 39.000 -0.152 0.000 1.055 149 F HN 0.776 nan 8.300 nan 0.000 0.526 150 D N -0.198 120.258 120.400 0.095 0.000 2.378 150 D HA -0.180 4.485 4.640 0.041 0.000 0.227 150 D C 0.571 176.900 176.300 0.049 0.000 1.012 150 D CA 0.915 54.957 54.000 0.071 0.000 0.905 150 D CB -0.662 40.209 40.800 0.119 0.000 0.895 150 D HN 0.528 nan 8.370 nan 0.000 0.532 151 E N -1.717 118.496 120.200 0.021 0.000 4.047 151 E HA -0.185 4.189 4.350 0.041 0.000 0.340 151 E C -0.336 176.302 176.600 0.064 0.000 0.720 151 E CA 0.845 57.260 56.400 0.025 0.000 1.320 151 E CB -2.059 27.654 29.700 0.021 0.000 1.685 151 E HN 0.521 nan 8.360 nan 0.000 0.416 152 S N -0.285 115.461 115.700 0.077 0.000 2.638 152 S HA 0.702 5.197 4.470 0.041 0.000 0.298 152 S C 0.008 174.660 174.600 0.088 0.000 1.111 152 S CA -0.741 57.493 58.200 0.056 0.000 1.027 152 S CB 2.600 65.838 63.200 0.063 0.000 1.064 152 S HN 0.072 nan 8.310 nan 0.000 0.525 153 V N 2.180 122.059 119.914 -0.058 0.000 2.459 153 V HA 0.560 4.705 4.120 0.041 0.000 0.295 153 V C 0.076 176.086 176.094 -0.138 0.000 1.029 153 V CA -0.702 61.548 62.300 -0.082 0.000 0.874 153 V CB 1.371 33.005 31.823 -0.314 0.000 0.985 153 V HN 0.889 nan 8.190 nan 0.000 0.438 154 R N 4.157 124.633 120.500 -0.040 0.000 2.711 154 R HA 0.732 5.097 4.340 0.041 0.000 0.284 154 R C -1.269 174.853 176.300 -0.296 0.000 0.968 154 R CA -0.772 55.130 56.100 -0.331 0.000 0.924 154 R CB 2.428 32.328 30.300 -0.666 0.000 1.162 154 R HN 0.580 nan 8.270 nan 0.000 0.465 155 I N 1.738 122.045 120.570 -0.438 0.000 2.389 155 I HA 0.354 4.548 4.170 0.041 0.000 0.288 155 I C -1.040 174.897 176.117 -0.300 0.000 0.999 155 I CA -0.620 60.572 61.300 -0.181 0.000 1.129 155 I CB 1.217 39.183 38.000 -0.057 0.000 1.288 155 I HN 0.367 nan 8.210 nan 0.000 0.444 156 W N 3.820 125.130 121.300 0.016 0.000 2.689 156 W HA 0.380 5.064 4.660 0.040 0.000 0.340 156 W C -0.215 176.308 176.519 0.007 0.000 1.060 156 W CA -0.581 56.759 57.345 -0.009 0.000 1.218 156 W CB 0.904 30.345 29.460 -0.031 0.000 1.410 156 W HN 0.362 nan 8.180 nan 0.000 0.528 157 D N 1.037 121.574 120.400 0.227 0.000 2.317 157 D HA 0.162 4.826 4.640 0.041 0.000 0.252 157 D C 0.767 177.157 176.300 0.151 0.000 1.174 157 D CA -0.005 54.085 54.000 0.149 0.000 0.866 157 D CB 1.516 42.372 40.800 0.095 0.000 1.127 157 D HN 0.182 nan 8.370 nan 0.000 0.467 158 V N 4.700 124.695 119.914 0.135 0.000 2.343 158 V HA -0.198 3.946 4.120 0.041 0.000 0.247 158 V C 2.339 178.487 176.094 0.090 0.000 1.051 158 V CA 1.573 63.949 62.300 0.126 0.000 1.036 158 V CB -0.482 31.468 31.823 0.211 0.000 0.654 158 V HN 0.668 nan 8.190 nan 0.000 0.451 159 K N 0.168 120.616 120.400 0.080 0.000 2.057 159 K HA -0.177 4.167 4.320 0.041 0.000 0.206 159 K C 2.168 178.793 176.600 0.040 0.000 1.050 159 K CA 1.984 58.303 56.287 0.054 0.000 0.935 159 K CB -0.146 32.382 32.500 0.046 0.000 0.715 159 K HN 0.681 nan 8.250 nan 0.000 0.439 160 T N -4.224 110.360 114.554 0.049 0.000 3.037 160 T HA 0.192 4.566 4.350 0.041 0.000 0.252 160 T C 1.378 176.107 174.700 0.049 0.000 1.073 160 T CA 0.658 62.783 62.100 0.042 0.000 1.091 160 T CB 0.461 69.354 68.868 0.042 0.000 0.935 160 T HN 0.372 nan 8.240 nan 0.000 0.488 161 G N 1.713 110.558 108.800 0.075 0.000 2.179 161 G HA2 -0.232 3.752 3.960 0.041 0.000 0.260 161 G HA3 -0.232 3.752 3.960 0.041 0.000 0.260 161 G C 0.024 175.054 174.900 0.216 0.000 0.977 161 G CA 0.128 45.282 45.100 0.089 0.000 0.641 161 G HN 0.643 nan 8.290 nan 0.000 0.533 162 K N -0.009 120.500 120.400 0.181 0.000 2.218 162 K HA 0.407 4.752 4.320 0.041 0.000 0.276 162 K C 0.518 177.214 176.600 0.160 0.000 1.022 162 K CA -0.312 56.072 56.287 0.162 0.000 0.946 162 K CB 1.630 34.167 32.500 0.062 0.000 1.000 162 K HN 0.242 nan 8.250 nan 0.000 0.468 163 C N 4.932 124.215 119.300 -0.028 0.000 2.627 163 C HA 0.137 4.621 4.460 0.041 0.000 0.404 163 C C 1.850 176.655 174.990 -0.308 0.000 1.340 163 C CA -0.422 58.293 59.018 -0.506 0.000 1.758 163 C CB -1.466 25.710 27.740 -0.940 0.000 2.501 163 C HN 0.795 nan 8.230 nan 0.000 0.588 164 L N 3.883 124.936 121.223 -0.283 0.000 2.168 164 L HA 0.226 4.591 4.340 0.041 0.000 0.203 164 L C 1.098 177.854 176.870 -0.190 0.000 1.078 164 L CA 0.986 55.727 54.840 -0.166 0.000 0.780 164 L CB -0.350 41.657 42.059 -0.086 0.000 0.939 164 L HN 0.620 nan 8.230 nan 0.000 0.451 165 K N -0.621 119.621 120.400 -0.262 0.000 2.502 165 K HA 0.434 4.778 4.320 0.041 0.000 0.257 165 K C -1.185 175.217 176.600 -0.330 0.000 0.938 165 K CA -0.450 55.694 56.287 -0.239 0.000 0.819 165 K CB 2.568 34.966 32.500 -0.170 0.000 1.333 165 K HN -0.265 nan 8.250 nan 0.000 0.434 166 T N 2.653 117.041 114.554 -0.277 0.000 2.815 166 T HA 0.402 4.777 4.350 0.041 0.000 0.289 166 T C -0.493 174.058 174.700 -0.247 0.000 1.000 166 T CA -0.682 61.249 62.100 -0.281 0.000 0.958 166 T CB 0.348 69.070 68.868 -0.243 0.000 0.944 166 T HN 0.249 nan 8.240 nan 0.000 0.442 167 L N 5.614 126.644 121.223 -0.323 0.000 2.272 167 L HA 0.410 4.774 4.340 0.041 0.000 0.289 167 L C -1.882 174.803 176.870 -0.309 0.000 1.032 167 L CA -2.335 52.248 54.840 -0.428 0.000 0.810 167 L CB 1.182 42.697 42.059 -0.907 0.000 1.205 167 L HN 0.348 nan 8.230 nan 0.000 0.422 168 P HA 0.112 nan 4.420 nan 0.000 0.237 168 P C 0.386 177.670 177.300 -0.026 0.000 1.788 168 P CA -0.110 62.950 63.100 -0.068 0.000 1.061 168 P CB 0.926 32.615 31.700 -0.019 0.000 1.967 169 A N 1.911 124.671 122.820 -0.101 0.000 1.898 169 A HA 0.007 4.352 4.320 0.041 0.000 0.214 169 A C 0.954 178.368 177.584 -0.282 0.000 1.183 169 A CA 1.093 53.084 52.037 -0.077 0.000 0.622 169 A CB -0.407 18.483 19.000 -0.184 0.000 0.824 169 A HN 0.428 nan 8.150 nan 0.000 0.444 170 H N -1.994 117.121 119.070 0.076 0.000 2.941 170 H HA 0.415 4.997 4.556 0.042 0.000 0.344 170 H C -0.274 175.056 175.328 0.004 0.000 1.235 170 H CA 0.139 56.211 56.048 0.039 0.000 1.149 170 H CB 1.511 31.277 29.762 0.007 0.000 1.885 170 H HN 0.246 nan 8.280 nan 0.000 0.558 171 S N 0.162 115.944 115.700 0.136 0.000 2.651 171 S HA 0.290 4.785 4.470 0.041 0.000 0.246 171 S C -0.279 174.329 174.600 0.014 0.000 1.039 171 S CA -0.422 57.810 58.200 0.053 0.000 1.013 171 S CB 0.215 63.436 63.200 0.036 0.000 0.861 171 S HN 0.476 nan 8.310 nan 0.000 0.485 172 D N 0.689 121.084 120.400 -0.009 0.000 2.671 172 D HA 0.389 5.054 4.640 0.041 0.000 0.273 172 D C -3.259 172.906 176.300 -0.224 0.000 1.264 172 D CA -1.434 52.499 54.000 -0.112 0.000 0.788 172 D CB 1.681 42.426 40.800 -0.091 0.000 1.324 172 D HN -0.086 nan 8.370 nan 0.000 0.424 173 P HA 0.017 nan 4.420 nan 0.000 0.265 173 P C -0.320 176.649 177.300 -0.552 0.000 1.187 173 P CA -0.115 62.599 63.100 -0.644 0.000 0.766 173 P CB 0.526 31.394 31.700 -1.387 0.000 0.820 174 V N 3.143 122.834 119.914 -0.371 0.000 2.427 174 V HA 0.018 4.162 4.120 0.041 0.000 0.268 174 V C 1.534 177.474 176.094 -0.256 0.000 1.046 174 V CA 0.660 62.791 62.300 -0.283 0.000 0.970 174 V CB 0.401 32.183 31.823 -0.068 0.000 1.001 174 V HN 0.693 nan 8.190 nan 0.000 0.476 175 S N 3.417 118.949 115.700 -0.280 0.000 2.446 175 S HA 0.414 4.909 4.470 0.041 0.000 0.225 175 S C 0.692 175.383 174.600 0.153 0.000 1.016 175 S CA 0.412 58.541 58.200 -0.119 0.000 0.943 175 S CB 0.268 63.382 63.200 -0.142 0.000 0.786 175 S HN 1.200 nan 8.310 nan 0.000 0.508 176 A N 0.602 123.435 122.820 0.023 0.000 2.604 176 A HA 0.698 5.043 4.320 0.041 0.000 0.295 176 A C -1.074 176.509 177.584 -0.002 0.000 1.067 176 A CA -0.451 51.590 52.037 0.006 0.000 0.683 176 A CB 1.493 20.372 19.000 -0.202 0.000 1.281 176 A HN 1.108 nan 8.150 nan 0.000 0.407 177 V N -0.661 119.281 119.914 0.047 0.000 2.888 177 V HA 0.919 5.063 4.120 0.041 0.000 0.309 177 V C -1.020 175.162 176.094 0.147 0.000 1.114 177 V CA -0.532 61.800 62.300 0.052 0.000 0.940 177 V CB 1.465 33.304 31.823 0.028 0.000 1.021 177 V HN 1.610 nan 8.190 nan 0.000 0.426 178 H N 2.887 121.948 119.070 -0.015 0.000 3.086 178 H HA 0.705 5.286 4.556 0.042 0.000 0.353 178 H C -1.900 173.539 175.328 0.184 0.000 1.134 178 H CA -0.754 55.373 56.048 0.131 0.000 1.248 178 H CB 1.707 31.565 29.762 0.160 0.000 1.878 178 H HN 0.678 nan 8.280 nan 0.000 0.527 179 F N 3.201 123.095 119.950 -0.094 0.000 2.371 179 F HA 0.208 4.759 4.527 0.041 0.000 0.329 179 F C 1.229 176.823 175.800 -0.343 0.000 1.107 179 F CA -0.281 57.660 58.000 -0.098 0.000 1.137 179 F CB 0.644 39.606 39.000 -0.064 0.000 1.214 179 F HN 0.677 nan 8.300 nan 0.000 0.536 180 N N 2.293 120.804 118.700 -0.315 0.000 2.366 180 N HA 0.078 4.842 4.740 0.041 0.000 0.277 180 N C 1.016 176.372 175.510 -0.257 0.000 1.275 180 N CA -0.501 52.127 53.050 -0.704 0.000 0.964 180 N CB 0.118 37.790 38.487 -1.358 0.000 1.167 180 N HN 0.703 nan 8.380 nan 0.000 0.568 181 R N -1.133 119.239 120.500 -0.213 0.000 2.159 181 R HA -0.143 4.221 4.340 0.041 0.000 0.237 181 R C -0.234 176.022 176.300 -0.072 0.000 1.131 181 R CA 1.891 57.939 56.100 -0.086 0.000 0.982 181 R CB -0.557 29.704 30.300 -0.063 0.000 0.868 181 R HN 0.741 nan 8.270 nan 0.000 0.453 182 D N -1.393 118.951 120.400 -0.093 0.000 2.431 182 D HA 0.127 4.791 4.640 0.041 0.000 0.213 182 D C 1.010 177.266 176.300 -0.074 0.000 1.130 182 D CA 0.308 54.267 54.000 -0.069 0.000 0.834 182 D CB 0.490 41.258 40.800 -0.054 0.000 0.985 182 D HN 0.368 nan 8.370 nan 0.000 0.504 183 G N 0.871 109.628 108.800 -0.073 0.000 2.184 183 G HA2 -0.395 3.590 3.960 0.041 0.000 0.264 183 G HA3 -0.395 3.590 3.960 0.041 0.000 0.264 183 G C 1.234 176.185 174.900 0.085 0.000 0.975 183 G CA 1.019 46.081 45.100 -0.062 0.000 0.642 183 G HN 0.710 nan 8.290 nan 0.000 0.536 184 S N -0.908 114.811 115.700 0.032 0.000 2.453 184 S HA 0.429 4.923 4.470 0.041 0.000 0.231 184 S C 0.960 175.616 174.600 0.094 0.000 1.005 184 S CA 1.051 59.282 58.200 0.051 0.000 0.949 184 S CB 0.139 63.344 63.200 0.008 0.000 0.774 184 S HN 0.706 nan 8.310 nan 0.000 0.510 185 L N 0.461 121.727 121.223 0.071 0.000 2.371 185 L HA 0.659 5.024 4.340 0.041 0.000 0.262 185 L C -0.931 176.049 176.870 0.182 0.000 1.006 185 L CA -0.988 53.913 54.840 0.102 0.000 0.818 185 L CB 2.089 44.150 42.059 0.003 0.000 1.354 185 L HN 0.100 nan 8.230 nan 0.000 0.415 186 I N 1.580 122.280 120.570 0.216 0.000 2.474 186 I HA 0.462 4.656 4.170 0.041 0.000 0.294 186 I C -0.689 175.617 176.117 0.315 0.000 1.005 186 I CA -0.820 60.561 61.300 0.134 0.000 1.113 186 I CB 2.448 40.380 38.000 -0.112 0.000 1.289 186 I HN 0.197 nan 8.210 nan 0.000 0.436 187 V N 5.764 125.810 119.914 0.219 0.000 2.483 187 V HA 0.722 4.866 4.120 0.041 0.000 0.295 187 V C -0.202 175.935 176.094 0.073 0.000 1.035 187 V CA -0.010 62.290 62.300 0.001 0.000 0.896 187 V CB 1.975 33.490 31.823 -0.513 0.000 0.986 187 V HN 0.881 nan 8.190 nan 0.000 0.447 188 S N 4.358 120.169 115.700 0.185 0.000 2.599 188 S HA 0.922 5.417 4.470 0.041 0.000 0.294 188 S C -0.570 174.129 174.600 0.165 0.000 1.094 188 S CA -0.177 58.157 58.200 0.224 0.000 0.931 188 S CB 1.989 65.459 63.200 0.450 0.000 1.093 188 S HN 1.442 nan 8.310 nan 0.000 0.488 189 S N 0.279 115.963 115.700 -0.027 0.000 2.618 189 S HA 0.899 5.394 4.470 0.041 0.000 0.277 189 S C -0.701 173.593 174.600 -0.509 0.000 1.138 189 S CA -0.646 57.438 58.200 -0.192 0.000 0.844 189 S CB 1.454 64.573 63.200 -0.134 0.000 1.127 189 S HN 1.540 nan 8.310 nan 0.000 0.474 190 S N -0.628 114.791 115.700 -0.468 0.000 2.567 190 S HA 0.494 4.988 4.470 0.041 0.000 0.270 190 S C -0.849 173.705 174.600 -0.076 0.000 1.152 190 S CA -0.556 57.373 58.200 -0.451 0.000 0.835 190 S CB 0.557 63.258 63.200 -0.832 0.000 1.115 190 S HN 0.652 nan 8.310 nan 0.000 0.459 191 Y N 2.073 122.211 120.300 -0.270 0.000 2.569 191 Y HA -0.022 4.551 4.550 0.038 0.000 0.293 191 Y C 2.073 177.891 175.900 -0.137 0.000 1.144 191 Y CA 1.390 59.374 58.100 -0.194 0.000 1.321 191 Y CB -0.688 37.638 38.460 -0.223 0.000 0.982 191 Y HN 0.819 nan 8.280 nan 0.000 0.558 192 D N -1.353 119.064 120.400 0.029 0.000 2.384 192 D HA -0.036 4.629 4.640 0.041 0.000 0.222 192 D C 1.924 178.236 176.300 0.020 0.000 0.976 192 D CA 1.125 55.143 54.000 0.029 0.000 0.915 192 D CB -0.440 40.403 40.800 0.072 0.000 0.896 192 D HN 0.313 nan 8.370 nan 0.000 0.523 193 G N -0.544 108.259 108.800 0.004 0.000 2.157 193 G HA2 -0.211 3.773 3.960 0.041 0.000 0.239 193 G HA3 -0.211 3.773 3.960 0.041 0.000 0.239 193 G C -0.043 174.851 174.900 -0.010 0.000 0.982 193 G CA 0.207 45.298 45.100 -0.014 0.000 0.650 193 G HN 0.412 nan 8.290 nan 0.000 0.527 194 L N 0.063 121.304 121.223 0.031 0.000 2.325 194 L HA 0.689 5.053 4.340 0.041 0.000 0.278 194 L C 0.492 177.394 176.870 0.052 0.000 1.023 194 L CA -1.075 53.792 54.840 0.044 0.000 0.811 194 L CB 2.054 44.186 42.059 0.121 0.000 1.249 194 L HN 0.265 nan 8.230 nan 0.000 0.431 195 C N 4.014 123.279 119.300 -0.059 0.000 2.298 195 C HA 0.601 5.085 4.460 0.041 0.000 0.323 195 C C -0.117 174.797 174.990 -0.127 0.000 1.284 195 C CA -0.542 58.422 59.018 -0.090 0.000 1.577 195 C CB 0.222 27.826 27.740 -0.226 0.000 2.249 195 C HN 0.860 nan 8.230 nan 0.000 0.497 196 R N 6.032 126.493 120.500 -0.065 0.000 2.599 196 R HA 0.658 5.023 4.340 0.041 0.000 0.295 196 R C -0.967 175.108 176.300 -0.375 0.000 0.963 196 R CA -0.745 55.187 56.100 -0.281 0.000 0.883 196 R CB 1.643 31.729 30.300 -0.356 0.000 1.171 196 R HN 0.592 nan 8.270 nan 0.000 0.450 197 I N 2.514 122.771 120.570 -0.522 0.000 2.354 197 I HA 0.313 4.508 4.170 0.041 0.000 0.292 197 I C -0.700 175.120 176.117 -0.495 0.000 0.989 197 I CA -0.715 60.376 61.300 -0.349 0.000 1.188 197 I CB 1.054 38.928 38.000 -0.209 0.000 1.342 197 I HN 0.524 nan 8.210 nan 0.000 0.457 198 W N 4.113 125.404 121.300 -0.016 0.000 2.702 198 W HA 0.329 5.013 4.660 0.040 0.000 0.331 198 W C 0.304 176.831 176.519 0.013 0.000 1.049 198 W CA -0.630 56.706 57.345 -0.014 0.000 1.230 198 W CB 0.967 30.406 29.460 -0.036 0.000 1.408 198 W HN 0.381 nan 8.180 nan 0.000 0.492 199 D N 1.897 122.442 120.400 0.241 0.000 2.339 199 D HA 0.021 4.686 4.640 0.041 0.000 0.256 199 D C 0.999 177.408 176.300 0.182 0.000 1.214 199 D CA 0.546 54.647 54.000 0.168 0.000 0.877 199 D CB 1.407 42.277 40.800 0.117 0.000 1.111 199 D HN 0.396 nan 8.370 nan 0.000 0.478 200 T N 3.313 117.974 114.554 0.178 0.000 2.665 200 T HA -0.191 4.183 4.350 0.041 0.000 0.268 200 T C 1.790 176.567 174.700 0.127 0.000 1.035 200 T CA 1.708 63.923 62.100 0.192 0.000 1.151 200 T CB -0.018 69.019 68.868 0.281 0.000 0.862 200 T HN 0.610 nan 8.240 nan 0.000 0.438 201 A N 1.499 124.378 122.820 0.099 0.000 1.873 201 A HA -0.072 4.273 4.320 0.041 0.000 0.215 201 A C 2.563 180.179 177.584 0.053 0.000 1.186 201 A CA 2.164 54.240 52.037 0.065 0.000 0.616 201 A CB -0.708 18.322 19.000 0.051 0.000 0.823 201 A HN 0.600 nan 8.150 nan 0.000 0.442 202 S N -2.491 113.248 115.700 0.065 0.000 2.486 202 S HA 0.368 4.862 4.470 0.041 0.000 0.220 202 S C 1.588 176.228 174.600 0.067 0.000 1.011 202 S CA 1.222 59.456 58.200 0.057 0.000 0.921 202 S CB -0.116 63.119 63.200 0.058 0.000 0.785 202 S HN 1.949 nan 8.310 nan 0.000 0.517 203 G N 0.868 109.726 108.800 0.097 0.000 2.184 203 G HA2 -0.238 3.746 3.960 0.041 0.000 0.264 203 G HA3 -0.238 3.746 3.960 0.041 0.000 0.264 203 G C -0.080 174.976 174.900 0.259 0.000 0.975 203 G CA 0.348 45.518 45.100 0.116 0.000 0.642 203 G HN 0.565 nan 8.290 nan 0.000 0.536 204 Q N -0.199 119.730 119.800 0.215 0.000 2.327 204 Q HA 0.397 4.761 4.340 0.041 0.000 0.254 204 Q C 0.722 176.832 176.000 0.183 0.000 0.952 204 Q CA -0.535 55.382 55.803 0.191 0.000 0.884 204 Q CB 1.205 29.992 28.738 0.082 0.000 1.224 204 Q HN 0.469 nan 8.270 nan 0.000 0.422 205 C N 4.866 124.143 119.300 -0.037 0.000 2.555 205 C HA 0.208 4.692 4.460 0.041 0.000 0.385 205 C C 1.656 176.462 174.990 -0.307 0.000 1.296 205 C CA -0.343 58.333 59.018 -0.571 0.000 1.757 205 C CB -1.363 25.792 27.740 -0.975 0.000 2.445 205 C HN 0.855 nan 8.230 nan 0.000 0.571 206 L N 3.785 124.850 121.223 -0.264 0.000 2.375 206 L HA 0.259 4.623 4.340 0.041 0.000 0.215 206 L C 0.995 177.783 176.870 -0.137 0.000 1.108 206 L CA 0.720 55.482 54.840 -0.130 0.000 0.830 206 L CB -0.410 41.624 42.059 -0.042 0.000 0.959 206 L HN 0.675 nan 8.230 nan 0.000 0.457 207 K N -0.722 119.541 120.400 -0.229 0.000 2.589 207 K HA 0.292 4.637 4.320 0.041 0.000 0.265 207 K C -1.424 175.016 176.600 -0.267 0.000 0.935 207 K CA -0.357 55.823 56.287 -0.179 0.000 0.850 207 K CB 2.125 34.589 32.500 -0.060 0.000 1.372 207 K HN -0.325 nan 8.250 nan 0.000 0.420 208 T N 3.414 117.836 114.554 -0.220 0.000 2.791 208 T HA 0.414 4.788 4.350 0.041 0.000 0.288 208 T C -1.146 173.434 174.700 -0.200 0.000 0.999 208 T CA -0.599 61.365 62.100 -0.225 0.000 0.952 208 T CB 0.610 69.358 68.868 -0.199 0.000 0.938 208 T HN 0.209 nan 8.240 nan 0.000 0.444 209 L N 4.503 125.571 121.223 -0.259 0.000 2.275 209 L HA 0.591 4.956 4.340 0.041 0.000 0.288 209 L C -0.370 176.290 176.870 -0.349 0.000 1.046 209 L CA -0.353 54.258 54.840 -0.382 0.000 0.805 209 L CB 0.784 42.474 42.059 -0.615 0.000 1.193 209 L HN 0.615 nan 8.230 nan 0.000 0.426 210 I N 2.643 123.042 120.570 -0.285 0.000 2.465 210 I HA 0.264 4.458 4.170 0.041 0.000 0.291 210 I C 0.627 176.696 176.117 -0.080 0.000 1.014 210 I CA -0.562 60.642 61.300 -0.159 0.000 1.093 210 I CB 1.980 39.933 38.000 -0.078 0.000 1.267 210 I HN 0.445 nan 8.210 nan 0.000 0.431 211 D N 3.231 123.630 120.400 -0.001 0.000 2.264 211 D HA -0.026 4.638 4.640 0.041 0.000 0.208 211 D C 1.046 177.415 176.300 0.115 0.000 0.966 211 D CA 2.001 56.092 54.000 0.152 0.000 0.864 211 D CB 0.417 41.302 40.800 0.142 0.000 0.933 211 D HN 0.901 nan 8.370 nan 0.000 0.499 212 D N -0.542 119.889 120.400 0.053 0.000 1.897 212 D HA -0.180 4.484 4.640 0.041 0.000 0.262 212 D C 0.685 176.994 176.300 0.016 0.000 0.501 212 D CA 0.340 54.364 54.000 0.039 0.000 1.323 212 D CB -1.677 nan 40.800 nan 0.000 1.416 212 D HN 0.130 nan 8.370 nan 0.000 0.785 213 D N 1.335 121.741 120.400 0.011 0.000 2.370 213 D HA 0.231 4.895 4.640 0.041 0.000 0.230 213 D C 0.335 176.629 176.300 -0.010 0.000 1.143 213 D CA 0.553 54.551 54.000 -0.003 0.000 0.834 213 D CB -1.294 39.501 40.800 -0.008 0.000 0.944 213 D HN 0.870 nan 8.370 nan 0.000 0.504 214 N N 0.809 119.506 118.700 -0.005 0.000 2.913 214 N HA -0.176 4.589 4.740 0.041 0.000 0.301 214 N C -2.188 173.304 175.510 -0.029 0.000 1.061 214 N CA -0.426 52.617 53.050 -0.013 0.000 0.827 214 N CB -0.402 38.074 38.487 -0.018 0.000 0.971 214 N HN 0.118 nan 8.380 nan 0.000 0.606 215 P HA 0.138 nan 4.420 nan 0.000 0.269 215 P C -2.393 174.856 177.300 -0.084 0.000 1.215 215 P CA -0.897 62.165 63.100 -0.064 0.000 0.780 215 P CB -0.021 31.649 31.700 -0.051 0.000 0.898 216 P HA -0.025 nan 4.420 nan 0.000 0.264 216 P C -0.492 176.743 177.300 -0.109 0.000 1.183 216 P CA 0.445 63.425 63.100 -0.200 0.000 0.763 216 P CB 0.145 31.505 31.700 -0.567 0.000 0.807 217 V N 3.017 122.929 119.914 -0.004 0.000 2.350 217 V HA 0.129 4.274 4.120 0.041 0.000 0.276 217 V C 1.299 177.472 176.094 0.131 0.000 1.028 217 V CA 0.266 62.587 62.300 0.034 0.000 0.860 217 V CB 0.792 32.609 31.823 -0.010 0.000 0.990 217 V HN 0.664 nan 8.190 nan 0.000 0.453 218 S N 3.595 119.397 115.700 0.170 0.000 2.517 218 S HA 0.321 4.816 4.470 0.041 0.000 0.214 218 S C -0.129 174.633 174.600 0.269 0.000 0.991 218 S CA -0.039 58.339 58.200 0.295 0.000 0.906 218 S CB 0.158 63.522 63.200 0.274 0.000 0.789 218 S HN 0.617 nan 8.310 nan 0.000 0.513 219 F N -0.094 119.871 119.950 0.025 0.000 2.688 219 F HA 0.646 5.199 4.527 0.043 0.000 0.308 219 F C -1.868 173.934 175.800 0.002 0.000 1.117 219 F CA -0.905 57.083 58.000 -0.020 0.000 0.976 219 F CB 1.647 40.618 39.000 -0.048 0.000 1.291 219 F HN -0.078 nan 8.300 nan 0.000 0.439 220 V N 5.661 124.968 119.914 -1.013 0.000 2.932 220 V HA 0.756 4.901 4.120 0.041 0.000 0.307 220 V C -1.877 173.672 176.094 -0.907 0.000 1.147 220 V CA -0.456 61.422 62.300 -0.704 0.000 0.951 220 V CB 2.327 33.944 31.823 -0.343 0.000 1.031 220 V HN 0.975 nan 8.190 nan 0.000 0.426 221 K N 4.086 124.223 120.400 -0.438 0.000 2.551 221 K HA 0.571 4.916 4.320 0.041 0.000 0.269 221 K C -1.678 174.998 176.600 0.126 0.000 0.949 221 K CA -0.762 55.396 56.287 -0.215 0.000 0.849 221 K CB 1.736 34.066 32.500 -0.284 0.000 1.411 221 K HN 0.335 nan 8.250 nan 0.000 0.432 222 F N 1.876 122.124 119.950 0.497 0.000 2.459 222 F HA 0.129 4.681 4.527 0.042 0.000 0.346 222 F C 1.231 177.182 175.800 0.251 0.000 1.128 222 F CA 0.308 58.528 58.000 0.366 0.000 1.268 222 F CB 1.164 40.334 39.000 0.283 0.000 1.161 222 F HN 0.670 nan 8.300 nan 0.000 0.583 223 S N 2.466 118.305 115.700 0.231 0.000 2.576 223 S HA 0.129 4.623 4.470 0.041 0.000 0.272 223 S C -1.887 172.608 174.600 -0.173 0.000 1.352 223 S CA -1.010 56.883 58.200 -0.511 0.000 1.021 223 S CB 0.771 63.788 63.200 -0.305 0.000 0.887 223 S HN 0.405 nan 8.310 nan 0.000 0.542 224 P HA -0.158 nan 4.420 nan 0.000 0.216 224 P C 1.017 178.300 177.300 -0.029 0.000 1.150 224 P CA 1.536 64.609 63.100 -0.046 0.000 0.843 224 P CB -0.243 31.436 31.700 -0.036 0.000 0.787 225 N N -1.345 117.318 118.700 -0.062 0.000 2.461 225 N HA 0.042 4.806 4.740 0.041 0.000 0.188 225 N C 1.277 176.742 175.510 -0.074 0.000 1.134 225 N CA 0.958 53.971 53.050 -0.060 0.000 0.878 225 N CB -1.147 37.301 38.487 -0.065 0.000 0.972 225 N HN 0.197 nan 8.380 nan 0.000 0.456 226 G N 0.289 109.069 108.800 -0.033 0.000 2.184 226 G HA2 -0.379 3.606 3.960 0.041 0.000 0.264 226 G HA3 -0.379 3.606 3.960 0.041 0.000 0.264 226 G C 0.951 175.936 174.900 0.142 0.000 0.975 226 G CA 0.723 45.826 45.100 0.006 0.000 0.642 226 G HN 0.502 nan 8.290 nan 0.000 0.536 227 K N -1.223 119.110 120.400 -0.111 0.000 2.262 227 K HA 0.213 4.557 4.320 0.041 0.000 0.200 227 K C 0.358 176.850 176.600 -0.181 0.000 1.049 227 K CA 0.753 56.840 56.287 -0.334 0.000 0.979 227 K CB 0.208 32.173 32.500 -0.892 0.000 0.773 227 K HN 0.484 nan 8.250 nan 0.000 0.474 228 Y N 0.413 120.960 120.300 0.412 0.000 2.587 228 Y HA 0.446 5.021 4.550 0.041 0.000 0.337 228 Y C 0.107 176.314 175.900 0.512 0.000 1.065 228 Y CA -2.119 56.247 58.100 0.443 0.000 1.126 228 Y CB 0.945 39.608 38.460 0.338 0.000 1.279 228 Y HN -0.125 nan 8.280 nan 0.000 0.489 229 I N 0.514 121.459 120.570 0.625 0.000 2.569 229 I HA 0.685 4.880 4.170 0.041 0.000 0.296 229 I C -1.604 174.794 176.117 0.468 0.000 1.028 229 I CA -1.202 60.319 61.300 0.368 0.000 1.082 229 I CB 2.092 40.090 38.000 -0.003 0.000 1.264 229 I HN 0.455 nan 8.210 nan 0.000 0.429 230 L N 5.911 127.388 121.223 0.423 0.000 2.272 230 L HA 0.851 5.216 4.340 0.041 0.000 0.289 230 L C -0.363 176.642 176.870 0.224 0.000 1.032 230 L CA -0.084 54.951 54.840 0.326 0.000 0.810 230 L CB 1.079 43.240 42.059 0.170 0.000 1.205 230 L HN 0.871 nan 8.230 nan 0.000 0.422 231 A N 4.659 127.636 122.820 0.261 0.000 2.343 231 A HA 0.897 5.242 4.320 0.041 0.000 0.308 231 A C -0.658 177.054 177.584 0.213 0.000 1.092 231 A CA -0.206 51.949 52.037 0.197 0.000 0.751 231 A CB 1.220 20.328 19.000 0.179 0.000 1.203 231 A HN 1.010 nan 8.150 nan 0.000 0.452 232 A N 2.133 125.084 122.820 0.218 0.000 2.290 232 A HA 0.785 5.130 4.320 0.041 0.000 0.310 232 A C 0.419 178.089 177.584 0.143 0.000 1.202 232 A CA 0.126 52.281 52.037 0.198 0.000 0.837 232 A CB 0.219 19.367 19.000 0.248 0.000 1.139 232 A HN 1.459 nan 8.150 nan 0.000 0.509 233 T N -0.064 114.554 114.554 0.106 0.000 2.908 233 T HA 0.547 4.921 4.350 0.041 0.000 0.290 233 T C 0.246 174.941 174.700 -0.009 0.000 1.034 233 T CA -0.705 61.419 62.100 0.040 0.000 1.010 233 T CB 1.036 69.928 68.868 0.041 0.000 1.068 233 T HN 0.365 nan 8.240 nan 0.000 0.481 234 L N 1.663 122.835 121.223 -0.085 0.000 2.718 234 L HA 0.183 4.547 4.340 0.041 0.000 0.242 234 L C 0.528 177.329 176.870 -0.115 0.000 1.203 234 L CA 0.040 54.801 54.840 -0.131 0.000 1.011 234 L CB -0.711 41.193 42.059 -0.259 0.000 1.250 234 L HN 0.759 nan 8.230 nan 0.000 0.437 235 D N -1.704 118.647 120.400 -0.082 0.000 2.643 235 D HA 0.023 4.688 4.640 0.041 0.000 0.244 235 D C 0.074 176.318 176.300 -0.094 0.000 1.257 235 D CA -0.699 53.254 54.000 -0.078 0.000 0.831 235 D CB -0.426 40.343 40.800 -0.052 0.000 1.043 235 D HN 0.184 nan 8.370 nan 0.000 0.488 236 N N -0.925 117.689 118.700 -0.143 0.000 2.735 236 N HA -0.156 4.608 4.740 0.041 0.000 0.248 236 N C -1.046 174.334 175.510 -0.218 0.000 1.083 236 N CA 1.165 54.034 53.050 -0.302 0.000 0.703 236 N CB -1.500 36.817 38.487 -0.283 0.000 1.005 236 N HN 0.277 nan 8.380 nan 0.000 0.550 237 T N 0.405 114.952 114.554 -0.013 0.000 2.916 237 T HA 0.600 4.974 4.350 0.041 0.000 0.298 237 T C -0.384 174.399 174.700 0.138 0.000 1.031 237 T CA -0.626 61.529 62.100 0.093 0.000 0.993 237 T CB 1.959 70.839 68.868 0.020 0.000 1.045 237 T HN 0.077 nan 8.240 nan 0.000 0.454 238 L N 2.720 123.990 121.223 0.078 0.000 2.334 238 L HA 0.652 5.017 4.340 0.041 0.000 0.276 238 L C -0.099 176.798 176.870 0.044 0.000 1.014 238 L CA -0.794 54.065 54.840 0.032 0.000 0.815 238 L CB 1.608 43.563 42.059 -0.172 0.000 1.268 238 L HN 0.388 nan 8.230 nan 0.000 0.428 239 K N 2.902 123.365 120.400 0.105 0.000 2.427 239 K HA 0.513 4.857 4.320 0.041 0.000 0.252 239 K C -1.585 175.071 176.600 0.093 0.000 0.931 239 K CA -0.884 55.399 56.287 -0.007 0.000 0.793 239 K CB 2.876 35.357 32.500 -0.032 0.000 1.211 239 K HN 0.215 nan 8.250 nan 0.000 0.426 240 L N 3.207 124.407 121.223 -0.037 0.000 2.265 240 L HA 0.448 4.813 4.340 0.041 0.000 0.289 240 L C -1.713 175.119 176.870 -0.063 0.000 1.033 240 L CA -0.095 54.804 54.840 0.099 0.000 0.814 240 L CB 0.287 42.417 42.059 0.119 0.000 1.203 240 L HN 0.507 nan 8.230 nan 0.000 0.423 241 W N 3.742 125.139 121.300 0.162 0.000 2.520 241 W HA 0.319 5.002 4.660 0.039 0.000 0.323 241 W C 0.026 176.719 176.519 0.291 0.000 1.062 241 W CA -0.512 56.933 57.345 0.167 0.000 1.215 241 W CB 1.125 30.680 29.460 0.159 0.000 1.340 241 W HN 0.443 nan 8.180 nan 0.000 0.516 242 D N 3.158 123.827 120.400 0.447 0.000 2.359 242 D HA -0.067 4.597 4.640 0.041 0.000 0.250 242 D C 0.845 177.326 176.300 0.301 0.000 1.264 242 D CA -0.092 54.146 54.000 0.397 0.000 0.911 242 D CB 0.426 41.380 40.800 0.256 0.000 1.056 242 D HN 0.492 nan 8.370 nan 0.000 0.499 243 Y N 2.207 122.697 120.300 0.318 0.000 2.293 243 Y HA -0.063 4.511 4.550 0.041 0.000 0.291 243 Y C 2.121 178.101 175.900 0.132 0.000 1.137 243 Y CA 0.726 58.943 58.100 0.195 0.000 1.202 243 Y CB -0.554 37.987 38.460 0.135 0.000 0.990 243 Y HN 0.232 nan 8.280 nan 0.000 0.537 244 S N 0.257 115.694 115.700 -0.437 0.000 2.371 244 S HA -0.083 4.412 4.470 0.041 0.000 0.224 244 S C 1.777 176.349 174.600 -0.047 0.000 1.029 244 S CA 1.093 59.158 58.200 -0.225 0.000 0.978 244 S CB -0.196 62.786 63.200 -0.363 0.000 0.833 244 S HN 0.534 nan 8.310 nan 0.000 0.466 245 K N 0.202 120.592 120.400 -0.017 0.000 2.432 245 K HA 0.109 4.453 4.320 0.041 0.000 0.196 245 K C 1.092 177.752 176.600 0.100 0.000 1.038 245 K CA 0.493 56.806 56.287 0.043 0.000 0.986 245 K CB -0.158 32.373 32.500 0.052 0.000 0.782 245 K HN 0.443 nan 8.250 nan 0.000 0.485 246 G N 2.725 111.616 108.800 0.152 0.000 2.283 246 G HA2 -0.326 3.658 3.960 0.041 0.000 0.280 246 G HA3 -0.326 3.658 3.960 0.041 0.000 0.280 246 G C -0.258 174.877 174.900 0.392 0.000 1.029 246 G CA 0.682 45.920 45.100 0.230 0.000 0.840 246 G HN 0.326 nan 8.290 nan 0.000 0.505 247 K N -0.489 120.137 120.400 0.376 0.000 2.292 247 K HA 0.554 4.898 4.320 0.041 0.000 0.257 247 K C 0.239 176.845 176.600 0.009 0.000 0.940 247 K CA -0.839 55.567 56.287 0.199 0.000 0.811 247 K CB 1.261 33.811 32.500 0.084 0.000 1.120 247 K HN 0.299 nan 8.250 nan 0.000 0.428 248 C N 6.706 125.712 119.300 -0.490 0.000 2.482 248 C HA 0.313 4.798 4.460 0.041 0.000 0.378 248 C C 1.305 176.013 174.990 -0.470 0.000 1.284 248 C CA -0.532 57.917 59.018 -0.947 0.000 1.826 248 C CB -1.295 25.645 27.740 -1.333 0.000 2.473 248 C HN 1.003 nan 8.230 nan 0.000 0.562 249 L N 4.188 125.182 121.223 -0.382 0.000 2.253 249 L HA 0.282 4.646 4.340 0.041 0.000 0.205 249 L C 0.888 177.583 176.870 -0.292 0.000 1.078 249 L CA 0.833 55.515 54.840 -0.264 0.000 0.805 249 L CB -0.433 41.488 42.059 -0.230 0.000 0.963 249 L HN 0.557 nan 8.230 nan 0.000 0.459 250 K N 0.107 120.285 120.400 -0.371 0.000 2.502 250 K HA 0.524 4.869 4.320 0.041 0.000 0.257 250 K C -1.125 175.078 176.600 -0.662 0.000 0.938 250 K CA -0.312 55.679 56.287 -0.494 0.000 0.819 250 K CB 2.499 34.705 32.500 -0.490 0.000 1.333 250 K HN -0.276 nan 8.250 nan 0.000 0.434 251 T N 1.827 115.916 114.554 -0.775 0.000 2.881 251 T HA 0.567 4.941 4.350 0.041 0.000 0.290 251 T C -1.240 172.950 174.700 -0.851 0.000 1.000 251 T CA -0.563 61.148 62.100 -0.648 0.000 0.978 251 T CB 0.493 69.147 68.868 -0.357 0.000 0.997 251 T HN 0.270 nan 8.240 nan 0.000 0.443 252 Y N 1.813 121.884 120.300 -0.381 0.000 2.350 252 Y HA 0.643 5.217 4.550 0.040 0.000 0.338 252 Y C 0.881 176.557 175.900 -0.373 0.000 0.961 252 Y CA -0.887 56.802 58.100 -0.686 0.000 1.100 252 Y CB 1.876 39.418 38.460 -1.530 0.000 1.179 252 Y HN 0.764 nan 8.280 nan 0.000 0.454 253 T N -1.705 112.939 114.554 0.150 0.000 2.812 253 T HA 0.753 5.128 4.350 0.041 0.000 0.294 253 T C 0.489 175.549 174.700 0.601 0.000 1.159 253 T CA -0.374 61.941 62.100 0.359 0.000 1.008 253 T CB 1.749 70.705 68.868 0.147 0.000 1.289 253 T HN 1.094 nan 8.240 nan 0.000 0.514 254 G N 0.499 109.525 108.800 0.377 0.000 2.428 254 G HA2 -0.077 3.908 3.960 0.041 0.000 0.199 254 G HA3 -0.077 3.908 3.960 0.041 0.000 0.199 254 G C 0.208 175.113 174.900 0.009 0.000 1.005 254 G CA 0.207 45.461 45.100 0.256 0.000 0.671 254 G HN 1.392 nan 8.290 nan 0.000 0.485 255 H N 0.596 119.433 119.070 -0.387 0.000 2.490 255 H HA 0.820 5.401 4.556 0.041 0.000 0.354 255 H C -0.262 174.915 175.328 -0.253 0.000 1.365 255 H CA 0.040 55.589 56.048 -0.832 0.000 1.413 255 H CB 1.053 30.298 29.762 -0.861 0.000 1.631 255 H HN 0.186 nan 8.280 nan 0.000 0.607 256 K N 0.585 120.821 120.400 -0.274 0.000 2.358 256 K HA 0.267 4.612 4.320 0.041 0.000 0.260 256 K C -1.367 175.147 176.600 -0.143 0.000 0.956 256 K CA -0.502 55.666 56.287 -0.199 0.000 0.834 256 K CB 0.484 32.959 32.500 -0.043 0.000 1.102 256 K HN 0.717 nan 8.250 nan 0.000 0.431 257 N N 3.347 121.929 118.700 -0.197 0.000 2.701 257 N HA 0.187 4.952 4.740 0.041 0.000 0.258 257 N C -1.128 174.335 175.510 -0.079 0.000 1.262 257 N CA -0.138 52.876 53.050 -0.061 0.000 0.780 257 N CB 0.865 39.359 38.487 0.012 0.000 1.380 257 N HN 0.774 nan 8.380 nan 0.000 0.548 258 E N 0.937 121.099 120.200 -0.064 0.000 2.606 258 E HA 0.245 4.619 4.350 0.041 0.000 0.224 258 E C 0.352 176.859 176.600 -0.155 0.000 0.930 258 E CA 0.227 56.561 56.400 -0.109 0.000 1.125 258 E CB 1.007 30.649 29.700 -0.095 0.000 1.123 258 E HN 0.388 nan 8.360 nan 0.000 0.522 259 K N -0.714 119.599 120.400 -0.145 0.000 2.485 259 K HA 0.186 4.531 4.320 0.041 0.000 0.200 259 K C -0.214 176.209 176.600 -0.294 0.000 1.352 259 K CA 0.244 56.344 56.287 -0.312 0.000 0.953 259 K CB 0.870 33.053 32.500 -0.529 0.000 1.387 259 K HN -0.120 nan 8.250 nan 0.000 0.512 260 Y N -0.107 120.264 120.300 0.118 0.000 2.567 260 Y HA 0.275 4.837 4.550 0.020 0.000 0.333 260 Y C -0.109 175.916 175.900 0.207 0.000 1.106 260 Y CA -1.477 56.733 58.100 0.183 0.000 1.157 260 Y CB 1.243 39.781 38.460 0.130 0.000 1.277 260 Y HN -0.100 nan 8.280 nan 0.000 0.490 261 C N 4.032 123.591 119.300 0.431 0.000 2.210 261 C HA 0.412 4.896 4.460 0.041 0.000 0.377 261 C C 0.246 175.289 174.990 0.089 0.000 1.037 261 C CA -0.872 58.320 59.018 0.290 0.000 1.405 261 C CB -2.690 25.291 27.740 0.400 0.000 1.802 261 C HN 0.412 nan 8.230 nan 0.000 0.495 262 I N 2.887 123.497 120.570 0.066 0.000 2.365 262 I HA 0.307 4.502 4.170 0.041 0.000 0.291 262 I C 0.098 176.035 176.117 -0.300 0.000 1.004 262 I CA -0.189 61.096 61.300 -0.024 0.000 1.311 262 I CB 0.764 38.811 38.000 0.077 0.000 1.401 262 I HN 0.378 nan 8.210 nan 0.000 0.491 263 F N 4.506 124.231 119.950 -0.374 0.000 2.471 263 F HA 0.462 5.012 4.527 0.038 0.000 0.353 263 F C 0.793 176.136 175.800 -0.763 0.000 1.113 263 F CA 0.054 57.503 58.000 -0.919 0.000 1.262 263 F CB 0.761 39.459 39.000 -0.503 0.000 1.146 263 F HN 0.464 nan 8.300 nan 0.000 0.578 264 A N 3.147 125.416 122.820 -0.918 0.000 2.435 264 A HA 0.798 5.143 4.320 0.041 0.000 0.296 264 A C -0.982 176.577 177.584 -0.042 0.000 1.147 264 A CA -0.823 51.047 52.037 -0.278 0.000 0.775 264 A CB 1.540 20.453 19.000 -0.145 0.000 1.340 264 A HN 0.759 nan 8.150 nan 0.000 0.427 265 N N -0.614 118.077 118.700 -0.015 0.000 2.396 265 N HA 0.425 5.189 4.740 0.041 0.000 0.275 265 N C -1.934 173.559 175.510 -0.028 0.000 1.218 265 N CA -0.256 52.853 53.050 0.099 0.000 0.812 265 N CB 1.505 40.081 38.487 0.147 0.000 1.592 265 N HN 0.456 nan 8.380 nan 0.000 0.480 266 F N 0.814 120.869 119.950 0.175 0.000 2.404 266 F HA 0.237 4.789 4.527 0.043 0.000 0.358 266 F C 1.261 177.161 175.800 0.168 0.000 1.120 266 F CA -0.395 57.702 58.000 0.162 0.000 1.144 266 F CB 1.245 40.350 39.000 0.174 0.000 1.133 266 F HN 0.200 nan 8.300 nan 0.000 0.495 267 S N 3.067 118.955 115.700 0.314 0.000 2.452 267 S HA 0.418 4.913 4.470 0.041 0.000 0.284 267 S C 0.494 175.203 174.600 0.181 0.000 1.171 267 S CA -0.610 57.765 58.200 0.291 0.000 1.064 267 S CB 0.700 64.162 63.200 0.438 0.000 0.967 267 S HN 0.601 nan 8.310 nan 0.000 0.484 268 V N 2.735 122.744 119.914 0.157 0.000 3.451 268 V HA 0.192 4.337 4.120 0.041 0.000 0.288 268 V C 1.638 177.764 176.094 0.053 0.000 1.502 268 V CA 0.632 62.983 62.300 0.084 0.000 1.026 268 V CB -0.538 31.351 31.823 0.110 0.000 0.840 268 V HN 0.828 nan 8.190 nan 0.000 0.437 269 T N -1.626 112.983 114.554 0.092 0.000 2.904 269 T HA 0.306 4.680 4.350 0.041 0.000 0.267 269 T C 1.277 176.010 174.700 0.055 0.000 1.059 269 T CA 1.424 63.576 62.100 0.086 0.000 1.137 269 T CB -0.103 68.843 68.868 0.130 0.000 0.879 269 T HN 0.801 nan 8.240 nan 0.000 0.467 270 G N 0.717 109.544 108.800 0.045 0.000 3.387 270 G HA2 0.571 4.555 3.960 0.041 0.000 0.194 270 G HA3 0.571 4.555 3.960 0.041 0.000 0.194 270 G C 0.367 175.169 174.900 -0.163 0.000 1.417 270 G CA -0.314 44.795 45.100 0.015 0.000 0.777 270 G HN 0.556 nan 8.290 nan 0.000 0.721 271 G N 0.210 108.826 108.800 -0.306 0.000 2.554 271 G HA2 0.412 4.396 3.960 0.041 0.000 0.238 271 G HA3 0.412 4.396 3.960 0.041 0.000 0.238 271 G C -0.328 173.718 174.900 -1.424 0.000 1.259 271 G CA -0.270 44.238 45.100 -0.987 0.000 0.843 271 G HN 0.212 nan 8.290 nan 0.000 0.582 272 K N 1.651 121.459 120.400 -0.986 0.000 2.250 272 K HA 0.168 4.512 4.320 0.041 0.000 0.285 272 K C -0.667 175.716 176.600 -0.362 0.000 1.097 272 K CA 0.054 56.037 56.287 -0.507 0.000 0.913 272 K CB 0.529 32.927 32.500 -0.171 0.000 1.179 272 K HN 0.551 nan 8.250 nan 0.000 0.462 273 W N 2.834 124.214 121.300 0.134 0.000 2.655 273 W HA 0.494 5.180 4.660 0.043 0.000 0.358 273 W C 0.199 176.727 176.519 0.015 0.000 1.100 273 W CA -1.223 56.178 57.345 0.093 0.000 1.195 273 W CB 0.904 30.419 29.460 0.091 0.000 1.403 273 W HN 0.107 nan 8.180 nan 0.000 0.589 274 I N 2.331 123.021 120.570 0.199 0.000 2.392 274 I HA 0.420 4.614 4.170 0.041 0.000 0.295 274 I C -0.386 175.822 176.117 0.152 0.000 0.985 274 I CA -1.061 60.190 61.300 -0.081 0.000 1.221 274 I CB 1.161 38.776 38.000 -0.641 0.000 1.366 274 I HN 0.119 nan 8.210 nan 0.000 0.467 275 V N 4.704 124.660 119.914 0.069 0.000 2.588 275 V HA 0.598 4.743 4.120 0.041 0.000 0.304 275 V C -0.142 175.991 176.094 0.064 0.000 1.042 275 V CA -0.427 61.911 62.300 0.063 0.000 0.877 275 V CB 2.060 33.880 31.823 -0.004 0.000 0.996 275 V HN 0.866 nan 8.190 nan 0.000 0.425 276 S N 2.353 118.122 115.700 0.114 0.000 2.588 276 S HA 0.824 5.318 4.470 0.041 0.000 0.275 276 S C 0.130 174.767 174.600 0.061 0.000 1.130 276 S CA 0.120 58.366 58.200 0.076 0.000 0.855 276 S CB 1.898 65.166 63.200 0.113 0.000 1.116 276 S HN 1.131 nan 8.310 nan 0.000 0.472 277 G N 0.882 109.712 108.800 0.051 0.000 2.553 277 G HA2 0.571 4.556 3.960 0.041 0.000 0.278 277 G HA3 0.571 4.556 3.960 0.041 0.000 0.278 277 G C -0.435 174.555 174.900 0.150 0.000 1.349 277 G CA -0.108 45.037 45.100 0.075 0.000 1.037 277 G HN 1.029 nan 8.290 nan 0.000 0.508 278 S N -2.308 113.482 115.700 0.151 0.000 2.558 278 S HA 0.224 4.718 4.470 0.041 0.000 0.277 278 S C 0.060 174.741 174.600 0.135 0.000 1.143 278 S CA -0.493 57.815 58.200 0.180 0.000 0.865 278 S CB 1.484 64.832 63.200 0.246 0.000 1.102 278 S HN 0.581 nan 8.310 nan 0.000 0.454 279 E N 0.948 121.223 120.200 0.126 0.000 2.511 279 E HA -0.015 4.359 4.350 0.041 0.000 0.196 279 E C 0.162 176.825 176.600 0.106 0.000 1.066 279 E CA 0.607 57.082 56.400 0.125 0.000 0.871 279 E CB 0.030 29.823 29.700 0.155 0.000 0.863 279 E HN 0.616 nan 8.360 nan 0.000 0.520 280 D N -0.596 119.876 120.400 0.119 0.000 2.358 280 D HA -0.014 4.650 4.640 0.041 0.000 0.224 280 D C -0.157 176.213 176.300 0.118 0.000 1.123 280 D CA -0.301 53.770 54.000 0.118 0.000 0.833 280 D CB -0.009 40.874 40.800 0.138 0.000 0.946 280 D HN -0.138 nan 8.370 nan 0.000 0.505 281 N N -0.753 118.014 118.700 0.112 0.000 2.901 281 N HA -0.148 4.617 4.740 0.041 0.000 0.248 281 N C -0.794 174.790 175.510 0.122 0.000 1.044 281 N CA 0.462 53.575 53.050 0.105 0.000 0.847 281 N CB -1.711 36.837 38.487 0.101 0.000 1.127 281 N HN 0.406 nan 8.380 nan 0.000 0.562 282 L N 0.012 121.307 121.223 0.120 0.000 2.330 282 L HA 0.645 5.009 4.340 0.041 0.000 0.271 282 L C 0.453 177.340 176.870 0.028 0.000 1.013 282 L CA -1.169 53.685 54.840 0.024 0.000 0.816 282 L CB 1.864 43.867 42.059 -0.095 0.000 1.287 282 L HN -0.234 nan 8.230 nan 0.000 0.435 283 V N 1.484 121.298 119.914 -0.165 0.000 2.465 283 V HA 0.247 4.391 4.120 0.041 0.000 0.279 283 V C -0.711 175.174 176.094 -0.349 0.000 1.045 283 V CA -0.345 61.827 62.300 -0.213 0.000 0.938 283 V CB 0.900 32.466 31.823 -0.429 0.000 0.986 283 V HN 0.389 nan 8.190 nan 0.000 0.467 284 Y N 4.589 124.656 120.300 -0.389 0.000 2.342 284 Y HA 0.643 5.214 4.550 0.035 0.000 0.334 284 Y C 0.285 175.771 175.900 -0.690 0.000 1.067 284 Y CA -0.609 57.089 58.100 -0.671 0.000 1.128 284 Y CB 1.684 39.546 38.460 -0.996 0.000 1.200 284 Y HN 0.430 nan 8.280 nan 0.000 0.464 285 I N 3.270 123.453 120.570 -0.645 0.000 2.447 285 I HA 0.251 4.446 4.170 0.041 0.000 0.287 285 I C -1.098 174.774 176.117 -0.409 0.000 1.023 285 I CA -0.756 60.283 61.300 -0.434 0.000 1.083 285 I CB 1.362 39.053 38.000 -0.516 0.000 1.245 285 I HN 0.465 nan 8.210 nan 0.000 0.434 286 W N 3.938 125.199 121.300 -0.065 0.000 2.627 286 W HA 0.307 4.990 4.660 0.038 0.000 0.339 286 W C 0.142 176.794 176.519 0.222 0.000 1.058 286 W CA -0.621 56.753 57.345 0.048 0.000 1.223 286 W CB 1.679 31.164 29.460 0.042 0.000 1.389 286 W HN 0.454 nan 8.180 nan 0.000 0.541 287 N N 2.902 121.925 118.700 0.538 0.000 2.452 287 N HA -0.031 4.734 4.740 0.041 0.000 0.266 287 N C 0.717 176.505 175.510 0.463 0.000 1.175 287 N CA 0.179 53.577 53.050 0.580 0.000 0.945 287 N CB 1.145 39.897 38.487 0.440 0.000 1.063 287 N HN 0.544 nan 8.380 nan 0.000 0.472 288 L N 3.770 125.207 121.223 0.355 0.000 2.046 288 L HA -0.197 4.167 4.340 0.041 0.000 0.208 288 L C 2.013 179.077 176.870 0.323 0.000 1.077 288 L CA 1.341 56.363 54.840 0.304 0.000 0.747 288 L CB -0.021 42.157 42.059 0.199 0.000 0.896 288 L HN 0.592 nan 8.230 nan 0.000 0.432 289 Q N -0.848 119.076 119.800 0.207 0.000 2.062 289 Q HA -0.118 4.247 4.340 0.041 0.000 0.196 289 Q C 2.256 178.324 176.000 0.113 0.000 0.967 289 Q CA 2.045 57.923 55.803 0.126 0.000 0.832 289 Q CB -0.608 28.180 28.738 0.084 0.000 0.899 289 Q HN 0.665 nan 8.270 nan 0.000 0.442 290 T N -2.171 112.477 114.554 0.158 0.000 3.067 290 T HA 0.057 4.431 4.350 0.041 0.000 0.261 290 T C 0.661 175.446 174.700 0.141 0.000 1.110 290 T CA 0.669 62.846 62.100 0.129 0.000 1.113 290 T CB 0.125 69.077 68.868 0.140 0.000 0.917 290 T HN 0.350 nan 8.240 nan 0.000 0.499 291 K N 0.828 121.373 120.400 0.242 0.000 3.547 291 K HA -0.166 4.178 4.320 0.041 0.000 0.309 291 K C -0.022 176.839 176.600 0.434 0.000 1.324 291 K CA 1.267 57.727 56.287 0.290 0.000 0.988 291 K CB -1.695 30.771 32.500 -0.057 0.000 1.261 291 K HN 0.891 nan 8.250 nan 0.000 0.444 292 E N 2.050 122.459 120.200 0.347 0.000 2.354 292 E HA 0.237 4.611 4.350 0.041 0.000 0.269 292 E C -0.048 176.730 176.600 0.296 0.000 1.036 292 E CA -0.482 56.092 56.400 0.290 0.000 0.876 292 E CB 0.806 30.608 29.700 0.170 0.000 1.009 292 E HN 0.171 nan 8.360 nan 0.000 0.416 293 I N 3.232 123.889 120.570 0.145 0.000 2.587 293 I HA -0.121 4.074 4.170 0.041 0.000 0.284 293 I C 1.285 177.312 176.117 -0.150 0.000 1.134 293 I CA -0.054 61.135 61.300 -0.185 0.000 1.410 293 I CB 0.749 38.599 38.000 -0.250 0.000 1.392 293 I HN 0.547 nan 8.210 nan 0.000 0.545 294 V N 1.993 121.767 119.914 -0.234 0.000 3.621 294 V HA 0.286 4.431 4.120 0.041 0.000 0.263 294 V C 0.451 176.346 176.094 -0.332 0.000 1.272 294 V CA 0.275 62.424 62.300 -0.251 0.000 1.080 294 V CB -0.082 31.552 31.823 -0.315 0.000 0.816 294 V HN 0.854 nan 8.190 nan 0.000 0.451 295 Q N 0.135 119.686 119.800 -0.415 0.000 2.479 295 Q HA 0.516 4.881 4.340 0.041 0.000 0.276 295 Q C -1.872 173.810 176.000 -0.531 0.000 0.989 295 Q CA -0.608 54.950 55.803 -0.409 0.000 0.864 295 Q CB 2.767 31.282 28.738 -0.372 0.000 1.444 295 Q HN 0.480 nan 8.270 nan 0.000 0.388 296 K N 2.899 122.991 120.400 -0.513 0.000 2.463 296 K HA 0.492 4.837 4.320 0.041 0.000 0.255 296 K C -1.095 175.198 176.600 -0.513 0.000 0.942 296 K CA -0.483 55.409 56.287 -0.659 0.000 0.814 296 K CB 1.509 33.565 32.500 -0.740 0.000 1.122 296 K HN 0.425 nan 8.250 nan 0.000 0.425 297 L N 3.144 124.010 121.223 -0.595 0.000 2.257 297 L HA 0.353 4.717 4.340 0.041 0.000 0.290 297 L C -0.011 176.620 176.870 -0.399 0.000 1.044 297 L CA -0.625 53.811 54.840 -0.674 0.000 0.810 297 L CB 0.942 42.139 42.059 -1.435 0.000 1.193 297 L HN 0.553 nan 8.230 nan 0.000 0.425 298 Q N 2.073 121.780 119.800 -0.155 0.000 2.256 298 Q HA 0.596 4.961 4.340 0.041 0.000 0.257 298 Q C 0.420 176.536 176.000 0.193 0.000 0.936 298 Q CA 0.301 56.109 55.803 0.009 0.000 0.903 298 Q CB 1.755 30.483 28.738 -0.018 0.000 1.263 298 Q HN 0.842 nan 8.270 nan 0.000 0.440 299 G N 2.574 111.473 108.800 0.165 0.000 3.914 299 G HA2 -0.081 3.904 3.960 0.041 0.000 0.187 299 G HA3 -0.081 3.904 3.960 0.041 0.000 0.187 299 G C -0.272 174.639 174.900 0.018 0.000 0.927 299 G CA -0.479 44.678 45.100 0.096 0.000 0.893 299 G HN 0.647 nan 8.290 nan 0.000 0.354 300 H N 1.418 120.578 119.070 0.150 0.000 2.771 300 H HA 0.378 4.957 4.556 0.038 0.000 0.364 300 H C 1.115 176.475 175.328 0.054 0.000 1.133 300 H CA 1.456 57.558 56.048 0.090 0.000 1.423 300 H CB 1.488 31.310 29.762 0.099 0.000 1.425 300 H HN 0.310 nan 8.280 nan 0.000 0.606 301 T N -1.546 113.120 114.554 0.185 0.000 3.182 301 T HA 0.179 4.553 4.350 0.041 0.000 0.277 301 T C 0.069 174.815 174.700 0.077 0.000 1.013 301 T CA -0.471 61.690 62.100 0.101 0.000 0.900 301 T CB 0.377 69.286 68.868 0.069 0.000 1.098 301 T HN 0.435 nan 8.240 nan 0.000 0.543 302 D N -0.006 120.439 120.400 0.074 0.000 2.677 302 D HA 0.333 4.997 4.640 0.041 0.000 0.298 302 D C -0.673 175.622 176.300 -0.009 0.000 1.250 302 D CA -0.676 53.337 54.000 0.022 0.000 0.888 302 D CB 2.099 42.895 40.800 -0.007 0.000 1.397 302 D HN -0.051 nan 8.370 nan 0.000 0.461 303 V N 1.106 120.994 119.914 -0.043 0.000 2.625 303 V HA -0.017 4.127 4.120 0.041 0.000 0.305 303 V C 0.426 176.447 176.094 -0.121 0.000 1.055 303 V CA 0.160 62.420 62.300 -0.067 0.000 1.209 303 V CB 0.505 32.229 31.823 -0.164 0.000 0.877 303 V HN 0.295 nan 8.190 nan 0.000 0.489 304 V N 7.617 127.482 119.914 -0.082 0.000 2.352 304 V HA 0.098 4.242 4.120 0.041 0.000 0.253 304 V C 0.984 177.038 176.094 -0.067 0.000 1.083 304 V CA 0.158 62.375 62.300 -0.139 0.000 0.993 304 V CB 0.514 32.292 31.823 -0.075 0.000 1.111 304 V HN 0.835 nan 8.190 nan 0.000 0.490 305 I N 3.992 124.506 120.570 -0.093 0.000 2.617 305 I HA 0.069 4.263 4.170 0.041 0.000 0.256 305 I C 1.120 177.310 176.117 0.122 0.000 1.167 305 I CA 1.139 62.431 61.300 -0.013 0.000 1.469 305 I CB 0.474 38.438 38.000 -0.061 0.000 1.098 305 I HN 0.580 nan 8.210 nan 0.000 0.436 306 S N -0.874 114.861 115.700 0.058 0.000 2.547 306 S HA 0.709 5.203 4.470 0.041 0.000 0.281 306 S C -0.427 174.152 174.600 -0.036 0.000 1.118 306 S CA -0.153 58.089 58.200 0.070 0.000 0.947 306 S CB 0.929 64.063 63.200 -0.110 0.000 1.053 306 S HN 0.344 nan 8.310 nan 0.000 0.482 307 T N 0.848 115.375 114.554 -0.044 0.000 2.903 307 T HA 0.921 5.295 4.350 0.041 0.000 0.299 307 T C -0.653 174.026 174.700 -0.036 0.000 1.093 307 T CA -0.733 61.351 62.100 -0.027 0.000 1.002 307 T CB 1.497 70.360 68.868 -0.009 0.000 1.127 307 T HN 1.220 nan 8.240 nan 0.000 0.488 308 A N 0.443 123.295 122.820 0.053 0.000 2.549 308 A HA 0.709 5.053 4.320 0.041 0.000 0.297 308 A C -0.808 177.009 177.584 0.389 0.000 1.061 308 A CA -0.885 51.248 52.037 0.160 0.000 0.690 308 A CB 1.187 20.215 19.000 0.048 0.000 1.287 308 A HN 1.093 nan 8.150 nan 0.000 0.402 309 C N 2.129 121.665 119.300 0.394 0.000 2.322 309 C HA 0.544 5.028 4.460 0.041 0.000 0.324 309 C C 0.432 175.556 174.990 0.224 0.000 1.284 309 C CA -0.520 58.699 59.018 0.334 0.000 1.606 309 C CB 0.300 28.191 27.740 0.252 0.000 2.251 309 C HN 0.921 nan 8.230 nan 0.000 0.502 310 H N 5.487 124.397 119.070 -0.266 0.000 2.897 310 H HA 0.051 4.631 4.556 0.040 0.000 0.347 310 H C -1.308 173.891 175.328 -0.214 0.000 1.068 310 H CA -0.335 55.279 56.048 -0.723 0.000 1.426 310 H CB 1.400 30.639 29.762 -0.873 0.000 1.410 310 H HN 0.475 nan 8.280 nan 0.000 0.597 311 P HA -0.099 nan 4.420 nan 0.000 0.223 311 P C 0.934 178.231 177.300 -0.004 0.000 1.151 311 P CA 1.710 64.700 63.100 -0.183 0.000 0.787 311 P CB 0.400 31.953 31.700 -0.246 0.000 0.788 312 T N -6.231 108.424 114.554 0.169 0.000 3.010 312 T HA 0.170 4.545 4.350 0.041 0.000 0.253 312 T C 0.646 175.472 174.700 0.210 0.000 0.939 312 T CA -0.183 62.035 62.100 0.197 0.000 0.910 312 T CB 0.213 69.180 68.868 0.165 0.000 1.226 312 T HN -0.132 nan 8.240 nan 0.000 0.508 313 E N 2.339 122.711 120.200 0.288 0.000 2.222 313 E HA 0.419 4.794 4.350 0.041 0.000 0.267 313 E C -0.740 175.907 176.600 0.078 0.000 0.963 313 E CA -0.759 55.663 56.400 0.037 0.000 0.837 313 E CB 0.806 30.400 29.700 -0.177 0.000 1.183 313 E HN 0.194 nan 8.360 nan 0.000 0.403 314 N N 1.750 120.498 118.700 0.080 0.000 3.050 314 N HA 0.204 4.968 4.740 0.041 0.000 0.289 314 N C -0.484 175.181 175.510 0.259 0.000 1.209 314 N CA 0.262 53.419 53.050 0.178 0.000 1.154 314 N CB -0.267 38.256 38.487 0.060 0.000 1.444 314 N HN 0.285 nan 8.380 nan 0.000 0.529 315 I N 1.288 122.025 120.570 0.277 0.000 2.498 315 I HA 0.446 4.640 4.170 0.041 0.000 0.290 315 I C -0.133 176.203 176.117 0.364 0.000 1.032 315 I CA -0.686 60.797 61.300 0.305 0.000 1.073 315 I CB 2.038 40.043 38.000 0.008 0.000 1.251 315 I HN -0.049 nan 8.210 nan 0.000 0.426 316 I N 4.647 125.482 120.570 0.442 0.000 2.474 316 I HA 0.658 4.852 4.170 0.041 0.000 0.294 316 I C -0.097 176.345 176.117 0.542 0.000 1.005 316 I CA -0.568 60.945 61.300 0.355 0.000 1.113 316 I CB 2.090 40.039 38.000 -0.085 0.000 1.289 316 I HN 0.615 nan 8.210 nan 0.000 0.436 317 A N 4.347 127.450 122.820 0.472 0.000 2.330 317 A HA 0.838 5.182 4.320 0.041 0.000 0.327 317 A C -0.434 177.270 177.584 0.200 0.000 1.155 317 A CA -0.420 51.777 52.037 0.267 0.000 0.803 317 A CB 1.192 20.118 19.000 -0.122 0.000 1.208 317 A HN 0.701 nan 8.150 nan 0.000 0.477 318 S N 0.448 116.318 115.700 0.284 0.000 2.570 318 S HA 0.919 5.414 4.470 0.041 0.000 0.286 318 S C -0.531 174.167 174.600 0.163 0.000 1.099 318 S CA -0.110 58.239 58.200 0.248 0.000 0.913 318 S CB 1.844 65.335 63.200 0.484 0.000 1.085 318 S HN 2.191 nan 8.310 nan 0.000 0.480 319 A N 0.682 123.452 122.820 -0.084 0.000 2.572 319 A HA 0.989 5.333 4.320 0.041 0.000 0.295 319 A C -0.522 176.858 177.584 -0.341 0.000 1.072 319 A CA -0.534 51.396 52.037 -0.178 0.000 0.691 319 A CB 1.291 20.224 19.000 -0.112 0.000 1.291 319 A HN 1.890 nan 8.150 nan 0.000 0.404 320 A N 0.812 123.441 122.820 -0.319 0.000 2.435 320 A HA 0.830 5.174 4.320 0.041 0.000 0.296 320 A C -0.263 177.230 177.584 -0.151 0.000 1.147 320 A CA -0.645 51.218 52.037 -0.291 0.000 0.775 320 A CB 0.588 19.381 19.000 -0.345 0.000 1.340 320 A HN 0.904 nan 8.150 nan 0.000 0.427 321 L N 0.238 121.373 121.223 -0.146 0.000 2.598 321 L HA 0.189 4.554 4.340 0.041 0.000 0.202 321 L C 2.189 179.023 176.870 -0.061 0.000 1.190 321 L CA -0.268 54.498 54.840 -0.124 0.000 0.869 321 L CB 0.167 42.111 42.059 -0.191 0.000 1.529 321 L HN 1.019 nan 8.230 nan 0.000 0.520 322 E N -0.038 120.137 120.200 -0.043 0.000 2.268 322 E HA -0.192 4.183 4.350 0.041 0.000 0.195 322 E C 0.880 177.483 176.600 0.006 0.000 0.995 322 E CA 1.074 57.467 56.400 -0.012 0.000 0.836 322 E CB -0.430 29.268 29.700 -0.004 0.000 0.763 322 E HN 0.532 nan 8.360 nan 0.000 0.491 323 N N 0.942 119.646 118.700 0.007 0.000 2.521 323 N HA -0.070 4.695 4.740 0.041 0.000 0.188 323 N C 0.902 176.431 175.510 0.031 0.000 1.146 323 N CA 1.030 54.092 53.050 0.020 0.000 0.893 323 N CB 0.143 38.644 38.487 0.024 0.000 0.975 323 N HN 0.401 nan 8.380 nan 0.000 0.451 324 D N 0.110 120.530 120.400 0.033 0.000 3.165 324 D HA 0.059 4.724 4.640 0.041 0.000 0.264 324 D C 0.052 176.388 176.300 0.060 0.000 1.363 324 D CA 0.547 54.584 54.000 0.062 0.000 1.166 324 D CB 0.504 41.362 40.800 0.097 0.000 1.291 324 D HN -0.133 nan 8.370 nan 0.000 0.390 325 K N 0.289 120.715 120.400 0.044 0.000 3.407 325 K HA -0.135 4.209 4.320 0.041 0.000 0.312 325 K C -0.043 176.609 176.600 0.087 0.000 1.302 325 K CA 1.103 57.423 56.287 0.056 0.000 0.931 325 K CB -2.326 30.215 32.500 0.068 0.000 1.257 325 K HN 0.493 nan 8.250 nan 0.000 0.454 326 T N -1.549 113.059 114.554 0.090 0.000 2.949 326 T HA 0.781 5.156 4.350 0.041 0.000 0.287 326 T C 0.072 174.833 174.700 0.101 0.000 1.034 326 T CA -1.033 61.113 62.100 0.077 0.000 1.018 326 T CB 1.962 70.859 68.868 0.048 0.000 1.135 326 T HN 0.155 nan 8.240 nan 0.000 0.532 327 I N 0.826 121.380 120.570 -0.026 0.000 2.530 327 I HA 0.508 4.703 4.170 0.041 0.000 0.297 327 I C -0.062 175.999 176.117 -0.093 0.000 1.011 327 I CA -0.901 60.364 61.300 -0.058 0.000 1.107 327 I CB 2.109 39.921 38.000 -0.313 0.000 1.285 327 I HN 0.563 nan 8.210 nan 0.000 0.436 328 K N 6.000 126.396 120.400 -0.006 0.000 2.316 328 K HA 0.705 5.049 4.320 0.041 0.000 0.251 328 K C -1.410 175.062 176.600 -0.213 0.000 0.934 328 K CA -0.661 55.464 56.287 -0.269 0.000 0.802 328 K CB 2.471 34.616 32.500 -0.593 0.000 1.171 328 K HN 0.412 nan 8.250 nan 0.000 0.426 329 L N 2.625 123.676 121.223 -0.286 0.000 2.313 329 L HA 0.532 4.897 4.340 0.041 0.000 0.283 329 L C -1.337 175.442 176.870 -0.152 0.000 1.013 329 L CA -0.737 54.101 54.840 -0.004 0.000 0.816 329 L CB 0.815 42.995 42.059 0.203 0.000 1.236 329 L HN 0.530 nan 8.230 nan 0.000 0.419 330 W N 3.046 124.449 121.300 0.173 0.000 2.819 330 W HA 0.674 5.355 4.660 0.035 0.000 0.337 330 W C -0.323 176.386 176.519 0.316 0.000 1.077 330 W CA -0.720 56.740 57.345 0.192 0.000 1.226 330 W CB 1.634 31.203 29.460 0.180 0.000 1.419 330 W HN 0.226 nan 8.180 nan 0.000 0.502 331 K N 1.401 122.051 120.400 0.417 0.000 2.422 331 K HA 0.723 5.068 4.320 0.041 0.000 0.251 331 K C -0.925 175.599 176.600 -0.127 0.000 0.933 331 K CA -0.513 55.887 56.287 0.189 0.000 0.798 331 K CB 2.191 34.749 32.500 0.095 0.000 1.238 331 K HN 0.388 nan 8.250 nan 0.000 0.428 332 S N 1.528 116.933 115.700 -0.492 0.000 2.599 332 S HA 0.280 4.774 4.470 0.041 0.000 0.294 332 S C -0.150 174.280 174.600 -0.285 0.000 1.094 332 S CA -0.678 57.148 58.200 -0.622 0.000 0.931 332 S CB 1.357 63.726 63.200 -1.385 0.000 1.093 332 S HN 0.704 nan 8.310 nan 0.000 0.488 333 D N 0.906 121.197 120.400 -0.182 0.000 2.277 333 D HA 0.108 4.773 4.640 0.041 0.000 0.208 333 D C 0.919 177.194 176.300 -0.042 0.000 0.962 333 D CA 0.852 54.801 54.000 -0.086 0.000 0.865 333 D CB -0.158 40.607 40.800 -0.059 0.000 0.939 333 D HN 0.635 nan 8.370 nan 0.000 0.510 334 C N 0.000 119.283 119.300 -0.028 0.000 2.653 334 C HA 0.000 4.484 4.460 0.041 0.000 0.325 334 C CA 0.000 59.072 59.018 0.089 0.000 1.963 334 C CB 0.000 27.812 27.740 0.120 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568