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 2a97_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVAINSFNYN DPVNDDTILY MQIPYEEKSK KYYKAFEIMR NVWIIPERNT DATA SEQUENCE IGTNPSDFDP PASLKNGSSA YYDPNYLTTD AEKDRYLKTT IKLFKRINSN DATA SEQUENCE PAGKVLLQEI SYAKPYLGND HTPIDEFSPV TRTTSVNIKL STNVESSMLL DATA SEQUENCE NLLVLGAGPD IFESCCYPVR KLIDPDVVYD PSNYGFGSIN IVTFSPEYEY DATA SEQUENCE TFNXXXXXXX XXXESFIADP AISLAHELIH ALHGLYGARG VTYEETIXXX DATA SEQUENCE XXXXXXXXXP IRLEEFLTFG GQDLNIITSA MKEKIYNNLL ANYEKIATRL DATA SEQUENCE SEVNSAPPEY DINEYKDYFQ WKYGLDKNAD GSYTVNENKF NEIYKKLYSF DATA SEQUENCE TESDLANKFK VKCRNTYFIK YEFLKVPNLL DDDIYTVSEG FNIGNLAVNN DATA SEQUENCE RGQSIKLNPK IIDS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.318 177.300 0.029 0.000 1.155 2 P CA 0.000 63.116 63.100 0.026 0.000 0.800 2 P CB 0.000 31.708 31.700 0.014 0.000 0.726 3 V N -1.594 118.342 119.914 0.038 0.000 3.295 3 V HA 0.903 5.024 4.120 0.001 0.000 0.308 3 V C 0.326 176.419 176.094 -0.001 0.000 1.068 3 V CA -0.272 62.045 62.300 0.028 0.000 1.062 3 V CB 0.811 32.658 31.823 0.039 0.000 1.162 3 V HN 0.896 nan 8.190 nan 0.000 0.456 4 A N 2.277 125.081 122.820 -0.028 0.000 2.260 4 A HA 0.763 5.084 4.320 0.001 0.000 0.308 4 A C -0.322 177.215 177.584 -0.077 0.000 1.254 4 A CA -0.620 51.385 52.037 -0.054 0.000 0.874 4 A CB -0.094 18.866 19.000 -0.068 0.000 1.153 4 A HN 0.786 nan 8.150 nan 0.000 0.527 5 I N 3.436 123.957 120.570 -0.081 0.000 2.354 5 I HA 0.190 4.361 4.170 0.001 0.000 0.292 5 I C -0.283 175.725 176.117 -0.181 0.000 0.989 5 I CA -0.757 60.476 61.300 -0.110 0.000 1.188 5 I CB 1.390 39.357 38.000 -0.055 0.000 1.342 5 I HN 0.634 nan 8.210 nan 0.000 0.457 6 N N 3.927 122.470 118.700 -0.261 0.000 2.483 6 N HA 0.303 5.043 4.740 0.001 0.000 0.269 6 N C -0.684 174.427 175.510 -0.666 0.000 1.209 6 N CA -0.190 52.563 53.050 -0.495 0.000 0.969 6 N CB 1.449 39.555 38.487 -0.635 0.000 1.173 6 N HN 0.461 nan 8.380 nan 0.000 0.475 7 S N 0.593 115.809 115.700 -0.807 0.000 2.482 7 S HA 0.718 5.188 4.470 0.001 0.000 0.303 7 S C -0.920 173.230 174.600 -0.750 0.000 1.091 7 S CA -0.571 57.279 58.200 -0.583 0.000 1.057 7 S CB 0.529 63.555 63.200 -0.290 0.000 1.031 7 S HN 0.368 nan 8.310 nan 0.000 0.485 8 F N 0.821 120.720 119.950 -0.086 0.000 2.664 8 F HA 0.537 5.065 4.527 0.001 0.000 0.317 8 F C 0.055 175.794 175.800 -0.102 0.000 1.108 8 F CA -1.129 56.827 58.000 -0.075 0.000 0.957 8 F CB 1.450 40.389 39.000 -0.102 0.000 1.365 8 F HN 0.323 nan 8.300 nan 0.000 0.475 9 N N 0.088 118.894 118.700 0.177 0.000 2.269 9 N HA 0.130 4.870 4.740 0.001 0.000 0.304 9 N C 0.044 175.618 175.510 0.108 0.000 1.072 9 N CA -0.588 52.524 53.050 0.102 0.000 0.802 9 N CB 1.868 40.418 38.487 0.105 0.000 1.348 9 N HN 0.726 nan 8.380 nan 0.000 0.484 10 Y N 2.428 122.705 120.300 -0.037 0.000 2.241 10 Y HA -0.127 4.424 4.550 0.001 0.000 0.286 10 Y C 1.418 177.454 175.900 0.227 0.000 1.166 10 Y CA 1.823 59.954 58.100 0.052 0.000 1.203 10 Y CB 0.018 38.513 38.460 0.058 0.000 0.977 10 Y HN 0.507 nan 8.280 nan 0.000 0.529 11 N N 0.445 119.224 118.700 0.131 0.000 2.494 11 N HA -0.081 4.659 4.740 0.001 0.000 0.182 11 N C -0.417 175.118 175.510 0.041 0.000 1.076 11 N CA 0.684 53.766 53.050 0.053 0.000 0.908 11 N CB -0.426 38.120 38.487 0.099 0.000 0.967 11 N HN 0.355 nan 8.380 nan 0.000 0.449 12 D N 2.483 122.944 120.400 0.101 0.000 2.488 12 D HA 0.033 4.674 4.640 0.001 0.000 0.238 12 D C -1.938 174.377 176.300 0.026 0.000 1.138 12 D CA -0.646 53.417 54.000 0.104 0.000 0.873 12 D CB 0.559 41.486 40.800 0.212 0.000 1.183 12 D HN 0.206 nan 8.370 nan 0.000 0.458 13 P HA 0.019 nan 4.420 nan 0.000 0.275 13 P C -0.131 177.094 177.300 -0.126 0.000 1.228 13 P CA -0.485 62.578 63.100 -0.061 0.000 0.786 13 P CB 0.755 32.441 31.700 -0.023 0.000 0.927 14 V N 3.460 123.224 119.914 -0.250 0.000 2.644 14 V HA -0.105 4.016 4.120 0.001 0.000 0.305 14 V C 1.793 177.791 176.094 -0.160 0.000 1.053 14 V CA 0.849 62.943 62.300 -0.344 0.000 1.186 14 V CB -0.636 30.821 31.823 -0.611 0.000 0.895 14 V HN 0.754 nan 8.190 nan 0.000 0.490 15 N N 2.054 120.688 118.700 -0.110 0.000 2.170 15 N HA 0.063 4.803 4.740 0.001 0.000 0.222 15 N C -0.198 175.298 175.510 -0.024 0.000 1.218 15 N CA -0.019 53.007 53.050 -0.039 0.000 0.889 15 N CB 0.578 39.068 38.487 0.005 0.000 1.083 15 N HN 0.694 nan 8.380 nan 0.000 0.520 16 D N 0.517 120.892 120.400 -0.042 0.000 3.059 16 D HA -0.196 4.444 4.640 0.001 0.000 0.220 16 D C -0.058 176.260 176.300 0.029 0.000 1.169 16 D CA 1.516 55.506 54.000 -0.017 0.000 0.902 16 D CB -0.908 39.881 40.800 -0.018 0.000 1.116 16 D HN 0.595 nan 8.370 nan 0.000 0.417 17 D N -1.577 118.863 120.400 0.066 0.000 3.018 17 D HA 0.030 4.670 4.640 0.001 0.000 0.198 17 D C 1.668 178.078 176.300 0.183 0.000 1.474 17 D CA 1.854 55.914 54.000 0.101 0.000 1.429 17 D CB -0.046 40.784 40.800 0.051 0.000 1.289 17 D HN 0.115 nan 8.370 nan 0.000 0.310 18 T N -1.301 113.330 114.554 0.129 0.000 3.023 18 T HA 0.416 4.767 4.350 0.001 0.000 0.253 18 T C 0.789 175.507 174.700 0.030 0.000 1.038 18 T CA -0.164 61.968 62.100 0.054 0.000 0.962 18 T CB 0.576 69.564 68.868 0.199 0.000 1.018 18 T HN 0.136 nan 8.240 nan 0.000 0.521 19 I N 1.687 122.285 120.570 0.046 0.000 2.478 19 I HA 0.570 4.741 4.170 0.001 0.000 0.287 19 I C -1.103 174.886 176.117 -0.213 0.000 1.042 19 I CA -1.083 60.095 61.300 -0.203 0.000 1.067 19 I CB 2.159 39.965 38.000 -0.324 0.000 1.233 19 I HN 0.074 nan 8.210 nan 0.000 0.431 20 L N 4.770 125.821 121.223 -0.287 0.000 2.403 20 L HA 0.529 4.869 4.340 0.001 0.000 0.253 20 L C -1.355 175.270 176.870 -0.409 0.000 1.045 20 L CA -0.927 53.702 54.840 -0.351 0.000 0.845 20 L CB 2.100 44.012 42.059 -0.244 0.000 1.447 20 L HN 0.330 nan 8.230 nan 0.000 0.411 21 Y N 1.253 121.484 120.300 -0.115 0.000 2.313 21 Y HA 0.625 5.175 4.550 0.001 0.000 0.332 21 Y C 0.162 176.118 175.900 0.093 0.000 1.071 21 Y CA -0.239 57.846 58.100 -0.025 0.000 1.169 21 Y CB 1.688 40.102 38.460 -0.077 0.000 1.192 21 Y HN 0.362 nan 8.280 nan 0.000 0.487 22 M N 2.929 122.715 119.600 0.310 0.000 2.484 22 M HA 0.350 4.830 4.480 0.001 0.000 0.289 22 M C -1.599 174.781 176.300 0.135 0.000 1.206 22 M CA -0.579 54.831 55.300 0.184 0.000 0.892 22 M CB 2.118 34.708 32.600 -0.016 0.000 1.712 22 M HN 0.663 nan 8.290 nan 0.000 0.462 23 Q N 2.917 122.654 119.800 -0.104 0.000 2.260 23 Q HA 0.517 4.857 4.340 0.001 0.000 0.242 23 Q C -0.886 175.103 176.000 -0.017 0.000 0.932 23 Q CA -0.448 55.242 55.803 -0.189 0.000 0.891 23 Q CB 1.945 30.424 28.738 -0.433 0.000 1.222 23 Q HN 0.649 nan 8.270 nan 0.000 0.453 24 I N 3.175 123.779 120.570 0.057 0.000 2.474 24 I HA 0.158 4.328 4.170 0.001 0.000 0.287 24 I C -2.089 174.031 176.117 0.005 0.000 1.048 24 I CA -2.195 59.118 61.300 0.021 0.000 1.383 24 I CB 0.909 38.910 38.000 0.003 0.000 1.412 24 I HN 0.257 nan 8.210 nan 0.000 0.531 25 P HA -0.029 nan 4.420 nan 0.000 0.262 25 P C -0.680 176.606 177.300 -0.022 0.000 1.182 25 P CA 0.727 63.737 63.100 -0.149 0.000 0.761 25 P CB 0.077 31.636 31.700 -0.235 0.000 0.795 26 Y N 0.057 120.360 120.300 0.005 0.000 4.766 26 Y HA -0.241 4.310 4.550 0.001 0.000 0.289 26 Y C 0.699 176.602 175.900 0.005 0.000 0.965 26 Y CA 0.734 58.837 58.100 0.006 0.000 1.738 26 Y CB -1.727 36.739 38.460 0.010 0.000 1.062 26 Y HN 0.444 nan 8.280 nan 0.000 0.440 27 E N 0.596 120.877 120.200 0.134 0.000 2.939 27 E HA 0.144 4.494 4.350 0.001 0.000 0.215 27 E C 0.488 177.101 176.600 0.022 0.000 1.025 27 E CA -0.052 56.401 56.400 0.089 0.000 1.259 27 E CB 0.363 30.129 29.700 0.111 0.000 1.228 27 E HN 0.440 nan 8.360 nan 0.000 0.443 28 E N 1.016 121.214 120.200 -0.005 0.000 2.112 28 E HA -0.156 4.195 4.350 0.001 0.000 0.190 28 E C 1.709 178.283 176.600 -0.043 0.000 0.979 28 E CA 0.827 57.192 56.400 -0.060 0.000 0.814 28 E CB -0.004 29.663 29.700 -0.055 0.000 0.762 28 E HN 0.227 nan 8.360 nan 0.000 0.460 29 K N 0.885 121.281 120.400 -0.006 0.000 2.442 29 K HA -0.038 4.283 4.320 0.001 0.000 0.198 29 K C 1.743 178.344 176.600 0.001 0.000 1.042 29 K CA 1.402 57.691 56.287 0.002 0.000 0.958 29 K CB -0.121 32.387 32.500 0.013 0.000 0.766 29 K HN 0.123 nan 8.250 nan 0.000 0.474 30 S N 0.911 116.609 115.700 -0.003 0.000 2.489 30 S HA 0.013 4.484 4.470 0.001 0.000 0.228 30 S C 0.440 175.031 174.600 -0.014 0.000 0.995 30 S CA 0.454 58.655 58.200 0.001 0.000 0.934 30 S CB -0.142 63.070 63.200 0.019 0.000 0.771 30 S HN 0.360 nan 8.310 nan 0.000 0.522 31 K N 0.000 120.379 120.400 -0.037 0.000 3.407 31 K HA -0.130 4.191 4.320 0.001 0.000 0.312 31 K C -0.645 175.952 176.600 -0.007 0.000 1.302 31 K CA 1.185 57.471 56.287 -0.001 0.000 0.931 31 K CB -1.988 30.539 32.500 0.045 0.000 1.257 31 K HN 0.608 nan 8.250 nan 0.000 0.454 32 K N 0.355 120.680 120.400 -0.124 0.000 2.172 32 K HA 0.408 4.729 4.320 0.001 0.000 0.276 32 K C -0.303 176.060 176.600 -0.396 0.000 1.013 32 K CA -0.462 55.708 56.287 -0.194 0.000 0.913 32 K CB 0.745 33.119 32.500 -0.209 0.000 1.055 32 K HN 0.005 nan 8.250 nan 0.000 0.461 33 Y N 0.857 120.919 120.300 -0.397 0.000 2.562 33 Y HA 0.415 4.965 4.550 0.001 0.000 0.343 33 Y C -0.580 175.025 175.900 -0.492 0.000 1.025 33 Y CA -0.830 57.110 58.100 -0.267 0.000 1.082 33 Y CB 1.575 39.956 38.460 -0.131 0.000 1.264 33 Y HN 0.423 nan 8.280 nan 0.000 0.478 34 Y N -0.309 120.132 120.300 0.235 0.000 2.581 34 Y HA 0.349 4.899 4.550 0.001 0.000 0.345 34 Y C -0.511 175.501 175.900 0.186 0.000 1.036 34 Y CA -1.620 56.602 58.100 0.204 0.000 1.042 34 Y CB 1.704 40.253 38.460 0.149 0.000 1.289 34 Y HN 0.328 nan 8.280 nan 0.000 0.471 35 K N 1.728 122.297 120.400 0.281 0.000 2.368 35 K HA 0.685 5.006 4.320 0.001 0.000 0.282 35 K C -0.891 175.614 176.600 -0.159 0.000 1.035 35 K CA -0.074 56.154 56.287 -0.098 0.000 0.973 35 K CB 0.355 32.677 32.500 -0.297 0.000 0.957 35 K HN 0.798 nan 8.250 nan 0.000 0.474 36 A N 4.406 126.999 122.820 -0.378 0.000 2.374 36 A HA 0.713 5.034 4.320 0.001 0.000 0.317 36 A C -1.451 175.876 177.584 -0.428 0.000 1.094 36 A CA -0.779 51.162 52.037 -0.161 0.000 0.765 36 A CB 0.618 19.643 19.000 0.042 0.000 1.268 36 A HN 0.638 nan 8.150 nan 0.000 0.438 37 F N 0.152 120.128 119.950 0.044 0.000 2.540 37 F HA 0.439 4.966 4.527 0.001 0.000 0.317 37 F C 0.443 175.971 175.800 -0.453 0.000 1.104 37 F CA -0.402 57.340 58.000 -0.430 0.000 0.913 37 F CB 2.225 40.675 39.000 -0.917 0.000 1.170 37 F HN 0.673 nan 8.300 nan 0.000 0.450 38 E N 3.712 123.464 120.200 -0.747 0.000 1.941 38 E HA 0.250 4.601 4.350 0.001 0.000 0.275 38 E C 0.775 177.183 176.600 -0.320 0.000 1.113 38 E CA -0.069 55.655 56.400 -1.127 0.000 0.878 38 E CB 0.387 29.018 29.700 -1.781 0.000 1.070 38 E HN 0.723 nan 8.360 nan 0.000 0.399 39 I N 4.389 124.787 120.570 -0.287 0.000 2.208 39 I HA -0.221 3.949 4.170 0.001 0.000 0.245 39 I C 1.141 177.096 176.117 -0.271 0.000 1.097 39 I CA 1.182 62.343 61.300 -0.231 0.000 1.363 39 I CB -0.257 37.378 38.000 -0.609 0.000 1.051 39 I HN 0.592 nan 8.210 nan 0.000 0.413 40 M N -0.961 118.444 119.600 -0.325 0.000 2.773 40 M HA 0.417 4.897 4.480 0.001 0.000 0.270 40 M C -0.884 175.261 176.300 -0.257 0.000 1.238 40 M CA -1.083 54.077 55.300 -0.234 0.000 0.832 40 M CB 1.585 34.093 32.600 -0.152 0.000 1.672 40 M HN -0.155 nan 8.290 nan 0.000 0.480 41 R N 1.703 122.084 120.500 -0.198 0.000 2.486 41 R HA 0.042 4.382 4.340 0.001 0.000 0.304 41 R C -0.512 175.699 176.300 -0.149 0.000 0.913 41 R CA 0.524 56.510 56.100 -0.190 0.000 1.124 41 R CB -0.782 29.400 30.300 -0.197 0.000 0.891 41 R HN 0.893 nan 8.270 nan 0.000 0.410 42 N N -0.922 117.725 118.700 -0.089 0.000 2.863 42 N HA -0.158 4.582 4.740 0.001 0.000 0.245 42 N C -0.989 174.583 175.510 0.104 0.000 1.001 42 N CA 1.431 54.523 53.050 0.070 0.000 0.901 42 N CB -0.928 37.570 38.487 0.018 0.000 1.124 42 N HN 0.436 nan 8.380 nan 0.000 0.582 43 V N 0.887 120.748 119.914 -0.089 0.000 2.350 43 V HA 0.452 4.572 4.120 0.001 0.000 0.285 43 V C -0.144 175.831 176.094 -0.197 0.000 1.014 43 V CA -0.665 61.607 62.300 -0.046 0.000 0.831 43 V CB 0.757 32.520 31.823 -0.100 0.000 1.000 43 V HN 0.137 nan 8.190 nan 0.000 0.433 44 W N 4.407 125.694 121.300 -0.022 0.000 2.647 44 W HA 0.803 5.463 4.660 0.001 0.000 0.353 44 W C -0.284 176.247 176.519 0.020 0.000 1.080 44 W CA -0.723 56.613 57.345 -0.014 0.000 1.208 44 W CB 1.596 31.050 29.460 -0.009 0.000 1.396 44 W HN 0.384 nan 8.180 nan 0.000 0.573 45 I N 2.672 123.418 120.570 0.295 0.000 2.569 45 I HA 0.486 4.656 4.170 0.001 0.000 0.290 45 I C -1.417 174.909 176.117 0.347 0.000 1.088 45 I CA -0.911 60.546 61.300 0.263 0.000 1.047 45 I CB 1.157 39.251 38.000 0.155 0.000 1.237 45 I HN 0.323 nan 8.210 nan 0.000 0.421 46 I N 9.404 130.156 120.570 0.304 0.000 2.390 46 I HA 0.341 4.511 4.170 0.001 0.000 0.283 46 I C -2.093 174.205 176.117 0.301 0.000 1.016 46 I CA -1.761 59.713 61.300 0.289 0.000 1.151 46 I CB 1.740 39.827 38.000 0.144 0.000 1.293 46 I HN 0.369 nan 8.210 nan 0.000 0.458 47 P HA 0.113 nan 4.420 nan 0.000 0.235 47 P C -0.650 176.684 177.300 0.058 0.000 1.765 47 P CA 0.278 63.580 63.100 0.336 0.000 1.034 47 P CB 0.130 32.041 31.700 0.352 0.000 1.984 48 E N 1.276 121.458 120.200 -0.030 0.000 2.393 48 E HA 0.370 4.721 4.350 0.001 0.000 0.273 48 E C 0.201 176.693 176.600 -0.180 0.000 0.918 48 E CA -1.070 55.238 56.400 -0.153 0.000 0.773 48 E CB 1.713 31.264 29.700 -0.248 0.000 1.275 48 E HN 0.139 nan 8.360 nan 0.000 0.451 49 R N 1.469 121.847 120.500 -0.203 0.000 2.590 49 R HA 0.110 4.451 4.340 0.001 0.000 0.274 49 R C 0.358 176.669 176.300 0.019 0.000 1.061 49 R CA -0.262 55.775 56.100 -0.106 0.000 1.081 49 R CB -0.060 30.110 30.300 -0.217 0.000 0.984 49 R HN 0.370 nan 8.270 nan 0.000 0.448 50 N N 1.666 120.448 118.700 0.136 0.000 2.415 50 N HA -0.034 4.707 4.740 0.001 0.000 0.250 50 N C 0.199 175.855 175.510 0.244 0.000 1.127 50 N CA 0.132 53.272 53.050 0.151 0.000 0.945 50 N CB 0.560 39.140 38.487 0.155 0.000 1.196 50 N HN 0.514 nan 8.380 nan 0.000 0.499 51 T N 0.744 115.429 114.554 0.218 0.000 3.163 51 T HA 0.256 4.606 4.350 0.001 0.000 0.252 51 T C 1.100 175.877 174.700 0.128 0.000 1.056 51 T CA -0.328 61.935 62.100 0.272 0.000 0.947 51 T CB -0.420 68.616 68.868 0.280 0.000 1.016 51 T HN 0.356 nan 8.240 nan 0.000 0.554 52 I N 2.457 123.086 120.570 0.097 0.000 2.668 52 I HA 0.293 4.463 4.170 0.001 0.000 0.285 52 I C 1.446 177.544 176.117 -0.032 0.000 1.168 52 I CA 0.941 62.276 61.300 0.058 0.000 1.424 52 I CB -0.068 37.997 38.000 0.108 0.000 1.377 52 I HN 0.535 nan 8.210 nan 0.000 0.560 53 G N 3.870 112.627 108.800 -0.071 0.000 2.295 53 G HA2 -0.219 3.741 3.960 0.001 0.000 0.287 53 G HA3 -0.219 3.741 3.960 0.001 0.000 0.287 53 G C 0.086 174.935 174.900 -0.085 0.000 1.055 53 G CA 0.399 45.433 45.100 -0.110 0.000 0.922 53 G HN 0.983 nan 8.290 nan 0.000 0.503 54 T N -2.673 111.851 114.554 -0.049 0.000 2.843 54 T HA 0.703 5.054 4.350 0.001 0.000 0.302 54 T C -0.786 173.912 174.700 -0.004 0.000 1.232 54 T CA -0.285 61.772 62.100 -0.073 0.000 1.009 54 T CB 2.426 71.188 68.868 -0.178 0.000 1.254 54 T HN 1.013 nan 8.240 nan 0.000 0.504 55 N N 0.361 119.055 118.700 -0.009 0.000 2.258 55 N HA 0.403 5.143 4.740 0.001 0.000 0.299 55 N C -2.611 172.958 175.510 0.098 0.000 1.047 55 N CA -2.025 51.053 53.050 0.045 0.000 0.814 55 N CB 1.812 40.309 38.487 0.015 0.000 1.413 55 N HN 0.248 nan 8.380 nan 0.000 0.478 56 P HA -0.323 nan 4.420 nan 0.000 0.226 56 P C 1.447 178.875 177.300 0.212 0.000 1.154 56 P CA 2.911 66.159 63.100 0.246 0.000 0.918 56 P CB 0.059 31.837 31.700 0.130 0.000 0.790 57 S N -1.868 113.887 115.700 0.093 0.000 2.440 57 S HA -0.193 4.278 4.470 0.001 0.000 0.238 57 S C 1.619 176.223 174.600 0.007 0.000 1.010 57 S CA 1.480 59.705 58.200 0.042 0.000 0.972 57 S CB -1.114 62.087 63.200 0.003 0.000 0.774 57 S HN 0.170 nan 8.310 nan 0.000 0.501 58 D N 1.017 121.400 120.400 -0.028 0.000 2.178 58 D HA -0.010 4.631 4.640 0.001 0.000 0.202 58 D C 1.058 177.302 176.300 -0.094 0.000 0.974 58 D CA 0.797 54.724 54.000 -0.122 0.000 0.841 58 D CB -0.419 40.245 40.800 -0.227 0.000 0.953 58 D HN 0.485 nan 8.370 nan 0.000 0.478 59 F N 1.328 121.317 119.950 0.064 0.000 2.722 59 F HA -0.025 4.502 4.527 0.001 0.000 0.298 59 F C 0.880 176.744 175.800 0.107 0.000 1.175 59 F CA 0.429 58.496 58.000 0.112 0.000 1.462 59 F CB 0.009 39.038 39.000 0.048 0.000 1.111 59 F HN -0.268 nan 8.300 nan 0.000 0.592 60 D N 0.997 121.461 120.400 0.106 0.000 2.229 60 D HA 0.188 4.829 4.640 0.001 0.000 0.249 60 D C -2.373 173.705 176.300 -0.370 0.000 1.027 60 D CA -1.629 52.344 54.000 -0.046 0.000 0.923 60 D CB 1.044 41.807 40.800 -0.061 0.000 1.174 60 D HN -0.123 nan 8.370 nan 0.000 0.443 61 P HA 0.202 nan 4.420 nan 0.000 0.276 61 P C -2.428 174.585 177.300 -0.477 0.000 1.253 61 P CA -0.874 61.838 63.100 -0.646 0.000 0.766 61 P CB 0.229 31.774 31.700 -0.259 0.000 0.845 62 P HA 0.045 nan 4.420 nan 0.000 0.274 62 P C 1.055 178.242 177.300 -0.189 0.000 1.264 62 P CA -0.166 62.749 63.100 -0.308 0.000 0.795 62 P CB 0.281 31.810 31.700 -0.285 0.000 1.064 63 A N 0.189 122.933 122.820 -0.128 0.000 1.826 63 A HA -0.139 4.181 4.320 0.001 0.000 0.214 63 A C 2.219 179.763 177.584 -0.067 0.000 1.212 63 A CA 2.187 54.173 52.037 -0.084 0.000 0.605 63 A CB -1.897 17.065 19.000 -0.064 0.000 0.861 63 A HN 0.636 nan 8.150 nan 0.000 0.447 64 S N 0.279 115.944 115.700 -0.058 0.000 2.460 64 S HA -0.193 4.277 4.470 0.001 0.000 0.241 64 S C 1.170 175.751 174.600 -0.031 0.000 1.051 64 S CA 1.156 59.333 58.200 -0.037 0.000 1.223 64 S CB -1.384 61.798 63.200 -0.031 0.000 1.160 64 S HN 0.649 nan 8.310 nan 0.000 0.424 65 L N 3.746 124.948 121.223 -0.035 0.000 2.529 65 L HA 0.112 4.453 4.340 0.001 0.000 0.287 65 L C 0.392 177.249 176.870 -0.022 0.000 1.241 65 L CA 0.807 55.639 54.840 -0.013 0.000 0.857 65 L CB 0.268 42.328 42.059 0.002 0.000 1.113 65 L HN 0.741 nan 8.230 nan 0.000 0.504 66 K N 4.338 124.742 120.400 0.005 0.000 2.459 66 K HA 0.196 4.516 4.320 0.001 0.000 0.218 66 K C 0.074 176.691 176.600 0.029 0.000 1.067 66 K CA -0.481 55.811 56.287 0.008 0.000 1.045 66 K CB -0.170 32.339 32.500 0.016 0.000 1.623 66 K HN 0.671 nan 8.250 nan 0.000 0.509 67 N N 1.538 120.252 118.700 0.023 0.000 1.361 67 N HA -0.310 4.430 4.740 0.001 0.000 0.405 67 N C 0.683 176.258 175.510 0.109 0.000 1.165 67 N CA 1.647 54.734 53.050 0.063 0.000 0.746 67 N CB 0.028 38.538 38.487 0.037 0.000 0.945 67 N HN 0.968 nan 8.380 nan 0.000 0.560 68 G N 0.962 109.817 108.800 0.092 0.000 2.349 68 G HA2 -0.339 3.621 3.960 0.001 0.000 0.213 68 G HA3 -0.339 3.621 3.960 0.001 0.000 0.213 68 G C 0.757 175.726 174.900 0.116 0.000 1.044 68 G CA 0.786 45.909 45.100 0.039 0.000 0.633 68 G HN 0.746 nan 8.290 nan 0.000 0.506 69 S N 0.791 116.557 115.700 0.111 0.000 2.472 69 S HA 0.157 4.627 4.470 0.001 0.000 0.213 69 S C 1.393 176.129 174.600 0.226 0.000 1.064 69 S CA 2.362 60.647 58.200 0.141 0.000 1.144 69 S CB -0.463 62.793 63.200 0.094 0.000 1.085 69 S HN 2.009 nan 8.310 nan 0.000 0.405 70 S N 0.550 116.360 115.700 0.184 0.000 2.596 70 S HA 0.783 5.253 4.470 0.001 0.000 0.318 70 S C -0.318 174.366 174.600 0.141 0.000 1.097 70 S CA -0.037 58.306 58.200 0.237 0.000 1.080 70 S CB 0.634 63.944 63.200 0.183 0.000 0.991 70 S HN 1.842 nan 8.310 nan 0.000 0.471 71 A N 0.995 123.878 122.820 0.105 0.000 2.435 71 A HA 0.252 4.573 4.320 0.001 0.000 0.686 71 A C -1.017 176.195 177.584 -0.619 0.000 0.138 71 A CA -0.409 51.493 52.037 -0.226 0.000 0.024 71 A CB -1.310 17.685 19.000 -0.009 0.000 3.974 71 A HN 2.156 nan 8.150 nan 0.000 0.548 72 Y N 0.743 120.358 120.300 -1.141 0.000 2.479 72 Y HA 0.680 5.231 4.550 0.001 0.000 0.338 72 Y C -1.319 174.140 175.900 -0.735 0.000 1.055 72 Y CA -1.053 56.444 58.100 -1.004 0.000 1.023 72 Y CB 1.401 38.815 38.460 -1.744 0.000 1.287 72 Y HN 0.906 nan 8.280 nan 0.000 0.447 73 Y N 4.081 123.810 120.300 -0.951 0.000 2.409 73 Y HA 0.526 5.077 4.550 0.001 0.000 0.343 73 Y C -0.724 174.708 175.900 -0.780 0.000 0.973 73 Y CA -1.156 56.551 58.100 -0.654 0.000 1.064 73 Y CB 1.941 40.202 38.460 -0.332 0.000 1.207 73 Y HN 0.553 nan 8.280 nan 0.000 0.452 74 D N 4.448 124.660 120.400 -0.312 0.000 2.351 74 D HA 0.180 4.821 4.640 0.001 0.000 0.235 74 D C -2.322 173.988 176.300 0.017 0.000 1.331 74 D CA -1.798 52.101 54.000 -0.168 0.000 0.959 74 D CB 1.934 42.646 40.800 -0.148 0.000 1.432 74 D HN 0.222 nan 8.370 nan 0.000 0.544 75 P HA -0.065 nan 4.420 nan 0.000 0.228 75 P C 0.532 177.793 177.300 -0.065 0.000 1.151 75 P CA 0.546 63.649 63.100 0.004 0.000 0.770 75 P CB 0.590 32.313 31.700 0.039 0.000 0.786 76 N N -1.333 117.362 118.700 -0.009 0.000 2.388 76 N HA -0.045 4.696 4.740 0.001 0.000 0.176 76 N C 0.655 176.165 175.510 0.001 0.000 1.062 76 N CA -0.120 52.921 53.050 -0.015 0.000 0.895 76 N CB -0.606 37.890 38.487 0.014 0.000 1.018 76 N HN 0.208 nan 8.380 nan 0.000 0.456 77 Y N 2.677 122.939 120.300 -0.063 0.000 2.810 77 Y HA -0.044 4.506 4.550 0.001 0.000 0.332 77 Y C 1.176 177.012 175.900 -0.106 0.000 1.243 77 Y CA -0.020 58.050 58.100 -0.051 0.000 1.537 77 Y CB 0.128 38.580 38.460 -0.013 0.000 1.265 77 Y HN 0.085 nan 8.280 nan 0.000 0.572 78 L N 5.376 126.110 121.223 -0.816 0.000 3.608 78 L HA -0.335 4.005 4.340 0.001 0.000 0.422 78 L C 0.937 177.560 176.870 -0.412 0.000 1.260 78 L CA 1.155 55.527 54.840 -0.780 0.000 0.889 78 L CB -1.476 39.903 42.059 -1.133 0.000 1.821 78 L HN 0.960 nan 8.230 nan 0.000 0.884 79 T N -2.311 112.088 114.554 -0.259 0.000 3.000 79 T HA 0.082 4.432 4.350 0.001 0.000 0.248 79 T C 0.993 175.624 174.700 -0.115 0.000 1.034 79 T CA 0.946 62.946 62.100 -0.166 0.000 1.060 79 T CB 0.184 68.981 68.868 -0.120 0.000 0.983 79 T HN 0.621 nan 8.240 nan 0.000 0.482 80 T N -0.525 113.960 114.554 -0.115 0.000 2.918 80 T HA 0.364 4.715 4.350 0.001 0.000 0.283 80 T C 0.558 175.189 174.700 -0.115 0.000 1.001 80 T CA -0.563 61.492 62.100 -0.074 0.000 1.041 80 T CB 1.283 70.126 68.868 -0.042 0.000 1.028 80 T HN -0.170 nan 8.240 nan 0.000 0.511 81 D N 1.067 121.435 120.400 -0.054 0.000 2.144 81 D HA 0.013 4.654 4.640 0.001 0.000 0.199 81 D C 2.267 178.516 176.300 -0.085 0.000 0.984 81 D CA 1.646 55.609 54.000 -0.061 0.000 0.834 81 D CB -0.519 40.362 40.800 0.134 0.000 0.955 81 D HN 0.748 nan 8.370 nan 0.000 0.465 82 A N 0.668 123.469 122.820 -0.030 0.000 1.898 82 A HA -0.195 4.125 4.320 0.001 0.000 0.216 82 A C 2.036 179.595 177.584 -0.041 0.000 1.181 82 A CA 1.411 53.441 52.037 -0.011 0.000 0.620 82 A CB -0.498 18.507 19.000 0.009 0.000 0.819 82 A HN 0.189 nan 8.150 nan 0.000 0.442 83 E N -0.098 120.058 120.200 -0.074 0.000 2.077 83 E HA -0.191 4.159 4.350 0.001 0.000 0.193 83 E C 2.045 178.578 176.600 -0.112 0.000 0.989 83 E CA 1.370 57.722 56.400 -0.080 0.000 0.800 83 E CB -0.149 29.467 29.700 -0.140 0.000 0.746 83 E HN 0.585 nan 8.360 nan 0.000 0.452 84 K N 0.626 120.879 120.400 -0.245 0.000 2.097 84 K HA -0.179 4.142 4.320 0.001 0.000 0.206 84 K C 1.905 178.390 176.600 -0.193 0.000 1.049 84 K CA 1.474 57.555 56.287 -0.344 0.000 0.933 84 K CB -0.097 31.854 32.500 -0.915 0.000 0.717 84 K HN 0.035 nan 8.250 nan 0.000 0.442 85 D N 0.748 121.066 120.400 -0.136 0.000 2.117 85 D HA -0.157 4.483 4.640 0.001 0.000 0.198 85 D C 1.984 178.291 176.300 0.013 0.000 0.982 85 D CA 1.127 55.133 54.000 0.010 0.000 0.828 85 D CB 0.127 40.968 40.800 0.068 0.000 0.967 85 D HN 0.049 nan 8.370 nan 0.000 0.464 86 R N -1.341 119.175 120.500 0.026 0.000 2.073 86 R HA -0.205 4.135 4.340 0.001 0.000 0.234 86 R C 2.277 178.630 176.300 0.088 0.000 1.134 86 R CA 1.307 57.439 56.100 0.053 0.000 0.952 86 R CB -0.621 29.716 30.300 0.061 0.000 0.850 86 R HN 0.284 nan 8.270 nan 0.000 0.433 87 Y N 1.007 121.299 120.300 -0.012 0.000 2.145 87 Y HA -0.234 4.317 4.550 0.001 0.000 0.286 87 Y C 1.899 177.830 175.900 0.052 0.000 1.145 87 Y CA 1.740 59.858 58.100 0.030 0.000 1.148 87 Y CB -0.548 37.907 38.460 -0.008 0.000 0.981 87 Y HN 0.193 nan 8.280 nan 0.000 0.507 88 L N 1.055 122.225 121.223 -0.088 0.000 2.012 88 L HA -0.212 4.129 4.340 0.001 0.000 0.210 88 L C 2.128 178.907 176.870 -0.151 0.000 1.073 88 L CA 2.128 56.850 54.840 -0.195 0.000 0.748 88 L CB -0.820 41.110 42.059 -0.214 0.000 0.891 88 L HN 0.162 nan 8.230 nan 0.000 0.431 89 K N -1.392 118.964 120.400 -0.075 0.000 2.155 89 K HA -0.073 4.248 4.320 0.001 0.000 0.203 89 K C 1.856 178.448 176.600 -0.014 0.000 1.052 89 K CA 1.542 57.810 56.287 -0.033 0.000 0.948 89 K CB -0.224 32.272 32.500 -0.007 0.000 0.728 89 K HN 0.420 nan 8.250 nan 0.000 0.448 90 T N 0.574 115.119 114.554 -0.016 0.000 2.737 90 T HA -0.107 4.244 4.350 0.001 0.000 0.265 90 T C 1.905 176.632 174.700 0.045 0.000 1.038 90 T CA 1.650 63.762 62.100 0.021 0.000 1.144 90 T CB -0.322 68.574 68.868 0.045 0.000 0.866 90 T HN 0.223 nan 8.240 nan 0.000 0.434 91 T N 2.326 116.870 114.554 -0.017 0.000 2.720 91 T HA -0.014 4.337 4.350 0.001 0.000 0.268 91 T C 1.968 176.752 174.700 0.140 0.000 1.037 91 T CA 0.976 63.109 62.100 0.054 0.000 1.144 91 T CB -0.449 68.349 68.868 -0.116 0.000 0.864 91 T HN 0.309 nan 8.240 nan 0.000 0.444 92 I N 0.648 121.241 120.570 0.037 0.000 2.226 92 I HA -0.177 3.993 4.170 0.001 0.000 0.245 92 I C 2.636 178.811 176.117 0.097 0.000 1.100 92 I CA 1.286 62.612 61.300 0.044 0.000 1.374 92 I CB -0.296 37.697 38.000 -0.012 0.000 1.057 92 I HN 0.198 nan 8.210 nan 0.000 0.413 93 K N 1.252 121.697 120.400 0.075 0.000 2.097 93 K HA -0.155 4.166 4.320 0.001 0.000 0.206 93 K C 2.131 178.799 176.600 0.113 0.000 1.049 93 K CA 1.255 57.594 56.287 0.086 0.000 0.933 93 K CB -0.008 32.546 32.500 0.091 0.000 0.717 93 K HN 0.277 nan 8.250 nan 0.000 0.442 94 L N -0.219 121.071 121.223 0.112 0.000 2.141 94 L HA -0.129 4.212 4.340 0.001 0.000 0.209 94 L C 2.162 179.010 176.870 -0.036 0.000 1.094 94 L CA 0.914 55.779 54.840 0.042 0.000 0.763 94 L CB -0.375 41.667 42.059 -0.027 0.000 0.908 94 L HN 0.137 nan 8.230 nan 0.000 0.437 95 F N 0.680 120.580 119.950 -0.084 0.000 2.146 95 F HA -0.170 4.357 4.527 0.001 0.000 0.298 95 F C 2.532 178.307 175.800 -0.042 0.000 1.096 95 F CA 1.419 59.369 58.000 -0.083 0.000 1.275 95 F CB -0.211 38.737 39.000 -0.087 0.000 1.008 95 F HN -0.108 nan 8.300 nan 0.000 0.480 96 K N -0.274 120.218 120.400 0.153 0.000 2.097 96 K HA -0.214 4.107 4.320 0.001 0.000 0.206 96 K C 2.176 178.816 176.600 0.067 0.000 1.049 96 K CA 1.377 57.714 56.287 0.084 0.000 0.933 96 K CB -0.205 32.324 32.500 0.049 0.000 0.717 96 K HN 0.123 nan 8.250 nan 0.000 0.442 97 R N 1.293 121.826 120.500 0.054 0.000 2.073 97 R HA -0.078 4.262 4.340 0.001 0.000 0.234 97 R C 2.109 178.494 176.300 0.141 0.000 1.134 97 R CA 1.267 57.404 56.100 0.062 0.000 0.952 97 R CB -0.209 30.096 30.300 0.008 0.000 0.850 97 R HN 0.111 nan 8.270 nan 0.000 0.433 98 I N 0.794 121.370 120.570 0.009 0.000 2.286 98 I HA -0.275 3.895 4.170 0.001 0.000 0.248 98 I C 2.104 178.336 176.117 0.193 0.000 1.115 98 I CA 1.377 62.693 61.300 0.026 0.000 1.392 98 I CB -0.410 37.472 38.000 -0.197 0.000 1.065 98 I HN 0.400 nan 8.210 nan 0.000 0.418 99 N N 0.430 119.198 118.700 0.114 0.000 2.521 99 N HA -0.096 4.644 4.740 0.001 0.000 0.188 99 N C 1.692 177.246 175.510 0.073 0.000 1.146 99 N CA 0.770 53.876 53.050 0.093 0.000 0.893 99 N CB 0.248 38.781 38.487 0.077 0.000 0.975 99 N HN 0.323 nan 8.380 nan 0.000 0.451 100 S N -1.061 114.699 115.700 0.100 0.000 2.558 100 S HA 0.041 4.512 4.470 0.001 0.000 0.217 100 S C 0.352 174.908 174.600 -0.073 0.000 0.975 100 S CA -0.266 57.951 58.200 0.027 0.000 0.912 100 S CB 0.026 63.251 63.200 0.042 0.000 0.776 100 S HN 0.241 nan 8.310 nan 0.000 0.526 101 N N 0.654 119.279 118.700 -0.124 0.000 2.258 101 N HA 0.495 5.235 4.740 0.001 0.000 0.299 101 N C -2.549 172.863 175.510 -0.163 0.000 1.047 101 N CA -2.128 50.718 53.050 -0.339 0.000 0.814 101 N CB 1.891 39.735 38.487 -1.072 0.000 1.413 101 N HN -0.294 nan 8.380 nan 0.000 0.478 102 P HA -0.221 nan 4.420 nan 0.000 0.216 102 P C 0.625 177.928 177.300 0.005 0.000 1.154 102 P CA 1.619 64.690 63.100 -0.048 0.000 0.865 102 P CB 0.166 31.831 31.700 -0.058 0.000 0.789 103 A N -0.622 122.190 122.820 -0.013 0.000 1.933 103 A HA -0.079 4.241 4.320 0.001 0.000 0.218 103 A C 2.456 180.159 177.584 0.199 0.000 1.175 103 A CA 2.082 54.178 52.037 0.098 0.000 0.628 103 A CB -1.737 17.317 19.000 0.091 0.000 0.814 103 A HN 0.312 nan 8.150 nan 0.000 0.444 104 G N -0.509 108.423 108.800 0.220 0.000 2.408 104 G HA2 -0.113 3.848 3.960 0.001 0.000 0.215 104 G HA3 -0.113 3.848 3.960 0.001 0.000 0.215 104 G C 1.618 176.587 174.900 0.113 0.000 1.156 104 G CA 0.813 46.057 45.100 0.239 0.000 0.793 104 G HN 0.561 nan 8.290 nan 0.000 0.535 105 K N 0.232 120.690 120.400 0.097 0.000 2.063 105 K HA -0.066 4.255 4.320 0.001 0.000 0.208 105 K C 2.476 179.122 176.600 0.078 0.000 1.048 105 K CA 1.251 57.580 56.287 0.071 0.000 0.928 105 K CB -0.356 32.173 32.500 0.048 0.000 0.713 105 K HN 0.191 nan 8.250 nan 0.000 0.442 106 V N 1.617 121.598 119.914 0.112 0.000 2.407 106 V HA -0.220 3.900 4.120 0.001 0.000 0.248 106 V C 2.151 178.304 176.094 0.100 0.000 1.055 106 V CA 1.355 63.752 62.300 0.161 0.000 1.049 106 V CB -0.416 31.561 31.823 0.256 0.000 0.662 106 V HN 0.261 nan 8.190 nan 0.000 0.455 107 L N -0.238 120.952 121.223 -0.055 0.000 2.046 107 L HA -0.109 4.231 4.340 0.001 0.000 0.208 107 L C 2.172 178.914 176.870 -0.214 0.000 1.077 107 L CA 1.879 56.433 54.840 -0.477 0.000 0.747 107 L CB -0.523 41.224 42.059 -0.521 0.000 0.896 107 L HN 0.201 nan 8.230 nan 0.000 0.432 108 L N -1.072 120.111 121.223 -0.067 0.000 2.056 108 L HA -0.177 4.163 4.340 0.001 0.000 0.207 108 L C 2.721 179.641 176.870 0.083 0.000 1.078 108 L CA 0.900 55.754 54.840 0.022 0.000 0.749 108 L CB -0.828 41.273 42.059 0.070 0.000 0.901 108 L HN 0.351 nan 8.230 nan 0.000 0.433 109 Q N 0.154 120.020 119.800 0.110 0.000 2.061 109 Q HA -0.202 4.139 4.340 0.001 0.000 0.204 109 Q C 2.145 178.327 176.000 0.303 0.000 0.984 109 Q CA 1.370 57.301 55.803 0.214 0.000 0.846 109 Q CB -0.217 28.623 28.738 0.171 0.000 0.902 109 Q HN 0.524 nan 8.270 nan 0.000 0.421 110 E N 0.341 120.660 120.200 0.199 0.000 2.077 110 E HA -0.135 4.215 4.350 0.001 0.000 0.193 110 E C 2.096 178.861 176.600 0.273 0.000 0.989 110 E CA 0.582 57.137 56.400 0.259 0.000 0.800 110 E CB -0.101 29.682 29.700 0.139 0.000 0.746 110 E HN 0.291 nan 8.360 nan 0.000 0.452 111 I N 1.661 122.313 120.570 0.137 0.000 2.226 111 I HA -0.214 3.956 4.170 0.001 0.000 0.245 111 I C 2.575 178.776 176.117 0.141 0.000 1.100 111 I CA 1.399 62.775 61.300 0.126 0.000 1.374 111 I CB -1.277 36.760 38.000 0.062 0.000 1.057 111 I HN 0.053 nan 8.210 nan 0.000 0.413 112 S N -0.299 115.472 115.700 0.119 0.000 2.423 112 S HA -0.173 4.298 4.470 0.001 0.000 0.231 112 S C 1.832 176.387 174.600 -0.076 0.000 1.014 112 S CA 0.846 59.044 58.200 -0.004 0.000 0.965 112 S CB -0.738 62.415 63.200 -0.078 0.000 0.785 112 S HN 0.444 nan 8.310 nan 0.000 0.495 113 Y N 1.588 121.965 120.300 0.129 0.000 2.457 113 Y HA 0.539 5.089 4.550 0.001 0.000 0.263 113 Y C 1.500 177.611 175.900 0.351 0.000 1.164 113 Y CA -0.148 58.075 58.100 0.206 0.000 1.274 113 Y CB 0.049 38.651 38.460 0.237 0.000 1.097 113 Y HN 0.354 nan 8.280 nan 0.000 0.523 114 A N 0.901 123.931 122.820 0.351 0.000 3.078 114 A HA 0.308 4.629 4.320 0.001 0.000 0.279 114 A C -0.113 177.549 177.584 0.131 0.000 1.594 114 A CA -0.520 51.638 52.037 0.202 0.000 1.301 114 A CB -0.750 18.372 19.000 0.202 0.000 1.162 114 A HN 0.082 nan 8.150 nan 0.000 0.585 115 K N 2.059 122.596 120.400 0.228 0.000 2.297 115 K HA 0.405 4.726 4.320 0.001 0.000 0.286 115 K C -2.777 174.025 176.600 0.337 0.000 1.053 115 K CA -1.614 54.783 56.287 0.183 0.000 0.940 115 K CB 0.568 33.032 32.500 -0.059 0.000 1.019 115 K HN 0.264 nan 8.250 nan 0.000 0.475 116 P HA -0.085 nan 4.420 nan 0.000 0.269 116 P C -0.945 176.595 177.300 0.400 0.000 1.209 116 P CA -0.206 63.071 63.100 0.295 0.000 0.776 116 P CB 0.275 32.098 31.700 0.205 0.000 0.876 117 Y N 2.625 123.047 120.300 0.204 0.000 2.597 117 Y HA 0.033 4.583 4.550 0.001 0.000 0.336 117 Y C 0.550 176.420 175.900 -0.050 0.000 1.216 117 Y CA 0.216 58.207 58.100 -0.182 0.000 1.463 117 Y CB 0.107 38.526 38.460 -0.068 0.000 1.303 117 Y HN 0.177 nan 8.280 nan 0.000 0.576 118 L N 7.234 128.058 121.223 -0.665 0.000 2.437 118 L HA 0.343 4.684 4.340 0.001 0.000 0.243 118 L C 0.640 177.404 176.870 -0.177 0.000 1.346 118 L CA 0.351 54.976 54.840 -0.358 0.000 1.233 118 L CB -1.542 40.230 42.059 -0.479 0.000 1.436 118 L HN 0.920 nan 8.230 nan 0.000 0.416 119 G N 1.117 109.931 108.800 0.023 0.000 2.359 119 G HA2 0.199 4.159 3.960 0.001 0.000 0.293 119 G HA3 0.199 4.159 3.960 0.001 0.000 0.293 119 G C -1.753 172.994 174.900 -0.256 0.000 1.300 119 G CA -0.413 44.692 45.100 0.008 0.000 0.888 119 G HN 0.519 nan 8.290 nan 0.000 0.541 120 N N -2.252 116.080 118.700 -0.614 0.000 3.387 120 N HA 0.324 5.064 4.740 0.001 0.000 0.294 120 N C 0.004 174.984 175.510 -0.883 0.000 1.519 120 N CA -0.128 52.089 53.050 -1.389 0.000 0.875 120 N CB 0.367 38.658 38.487 -0.326 0.000 1.657 120 N HN 0.318 nan 8.380 nan 0.000 0.527 121 D N -1.570 118.493 120.400 -0.562 0.000 2.309 121 D HA -0.099 4.541 4.640 0.001 0.000 0.212 121 D C -0.077 175.861 176.300 -0.604 0.000 0.968 121 D CA 1.091 54.833 54.000 -0.430 0.000 0.882 121 D CB -0.044 40.612 40.800 -0.241 0.000 0.918 121 D HN 0.402 nan 8.370 nan 0.000 0.503 122 H N -0.253 118.614 119.070 -0.337 0.000 2.524 122 H HA 0.134 4.690 4.556 0.001 0.000 0.299 122 H C 0.396 175.635 175.328 -0.148 0.000 1.074 122 H CA 0.176 56.080 56.048 -0.239 0.000 1.115 122 H CB 0.279 29.878 29.762 -0.271 0.000 1.522 122 H HN 0.065 nan 8.280 nan 0.000 0.543 123 T N -2.213 112.285 114.554 -0.092 0.000 2.916 123 T HA 0.435 4.786 4.350 0.001 0.000 0.292 123 T C -2.953 171.707 174.700 -0.066 0.000 1.055 123 T CA -2.427 59.636 62.100 -0.062 0.000 1.009 123 T CB 2.405 71.232 68.868 -0.067 0.000 1.118 123 T HN -0.205 nan 8.240 nan 0.000 0.497 124 P HA 0.211 nan 4.420 nan 0.000 0.262 124 P C 0.825 178.099 177.300 -0.043 0.000 1.182 124 P CA -0.131 62.944 63.100 -0.042 0.000 0.761 124 P CB 0.244 31.921 31.700 -0.037 0.000 0.795 125 I N 2.600 123.145 120.570 -0.041 0.000 2.226 125 I HA -0.213 3.958 4.170 0.001 0.000 0.245 125 I C 1.775 177.867 176.117 -0.042 0.000 1.100 125 I CA 1.551 62.831 61.300 -0.034 0.000 1.374 125 I CB -0.439 37.541 38.000 -0.033 0.000 1.057 125 I HN 0.481 nan 8.210 nan 0.000 0.413 126 D N 1.344 121.712 120.400 -0.053 0.000 2.371 126 D HA -0.100 4.540 4.640 0.001 0.000 0.234 126 D C 0.367 176.590 176.300 -0.129 0.000 1.049 126 D CA 0.323 54.279 54.000 -0.075 0.000 0.907 126 D CB -0.054 40.715 40.800 -0.052 0.000 0.891 126 D HN 0.642 nan 8.370 nan 0.000 0.531 127 E N -1.130 118.986 120.200 -0.140 0.000 2.449 127 E HA 0.434 4.784 4.350 0.001 0.000 0.278 127 E C -1.370 175.117 176.600 -0.190 0.000 0.992 127 E CA -1.055 55.226 56.400 -0.198 0.000 0.807 127 E CB 0.714 30.355 29.700 -0.099 0.000 1.350 127 E HN -0.209 nan 8.360 nan 0.000 0.462 128 F N 0.952 120.834 119.950 -0.113 0.000 2.405 128 F HA 0.377 4.904 4.527 0.001 0.000 0.355 128 F C 0.422 176.066 175.800 -0.260 0.000 1.121 128 F CA -0.881 56.979 58.000 -0.233 0.000 1.112 128 F CB 1.949 40.781 39.000 -0.282 0.000 1.126 128 F HN 0.377 nan 8.300 nan 0.000 0.481 129 S N 5.963 121.629 115.700 -0.057 0.000 2.269 129 S HA 0.302 4.773 4.470 0.001 0.000 0.194 129 S C -1.471 173.020 174.600 -0.181 0.000 1.547 129 S CA -1.411 56.718 58.200 -0.119 0.000 1.186 129 S CB 0.357 63.515 63.200 -0.069 0.000 1.069 129 S HN 0.376 nan 8.310 nan 0.000 0.473 130 P HA -0.007 nan 4.420 nan 0.000 0.220 130 P C 0.388 177.584 177.300 -0.174 0.000 1.152 130 P CA 0.621 63.518 63.100 -0.337 0.000 0.812 130 P CB -0.048 31.213 31.700 -0.732 0.000 0.792 131 V N 2.431 122.259 119.914 -0.144 0.000 2.157 131 V HA 0.147 4.267 4.120 0.001 0.000 0.241 131 V C 0.831 176.892 176.094 -0.055 0.000 1.349 131 V CA 0.666 62.924 62.300 -0.069 0.000 1.319 131 V CB -1.610 30.187 31.823 -0.042 0.000 1.421 131 V HN 0.373 nan 8.190 nan 0.000 0.501 132 T N 0.176 114.699 114.554 -0.052 0.000 2.889 132 T HA 0.391 4.741 4.350 0.001 0.000 0.315 132 T C 0.649 175.321 174.700 -0.047 0.000 1.291 132 T CA -0.799 61.278 62.100 -0.039 0.000 1.028 132 T CB 1.944 70.797 68.868 -0.026 0.000 1.235 132 T HN 0.280 nan 8.240 nan 0.000 0.491 133 R N 0.619 121.083 120.500 -0.059 0.000 2.127 133 R HA -0.121 4.220 4.340 0.001 0.000 0.238 133 R C 2.018 178.255 176.300 -0.105 0.000 1.134 133 R CA 2.485 58.519 56.100 -0.111 0.000 0.975 133 R CB -0.980 29.223 30.300 -0.162 0.000 0.865 133 R HN 0.883 nan 8.270 nan 0.000 0.447 134 T N -3.016 111.512 114.554 -0.044 0.000 2.995 134 T HA -0.049 4.301 4.350 0.001 0.000 0.269 134 T C 1.566 176.275 174.700 0.015 0.000 1.091 134 T CA 1.361 63.460 62.100 -0.002 0.000 1.128 134 T CB 0.007 68.912 68.868 0.061 0.000 0.891 134 T HN 0.451 nan 8.240 nan 0.000 0.492 135 T N -1.331 113.221 114.554 -0.003 0.000 2.958 135 T HA 0.345 4.695 4.350 0.001 0.000 0.256 135 T C 0.790 175.483 174.700 -0.012 0.000 0.983 135 T CA 0.093 62.197 62.100 0.005 0.000 0.924 135 T CB 0.214 69.078 68.868 -0.008 0.000 1.136 135 T HN 0.563 nan 8.240 nan 0.000 0.506 136 S N 1.057 116.736 115.700 -0.035 0.000 2.671 136 S HA 0.855 5.326 4.470 0.001 0.000 0.299 136 S C -0.750 173.810 174.600 -0.067 0.000 1.116 136 S CA -0.487 57.688 58.200 -0.041 0.000 0.912 136 S CB 2.046 65.228 63.200 -0.030 0.000 1.130 136 S HN 0.858 nan 8.310 nan 0.000 0.501 137 V N -0.843 119.021 119.914 -0.084 0.000 2.962 137 V HA 0.669 4.790 4.120 0.001 0.000 0.313 137 V C -1.066 174.978 176.094 -0.083 0.000 1.099 137 V CA -1.129 61.110 62.300 -0.103 0.000 0.971 137 V CB 1.672 33.408 31.823 -0.145 0.000 1.028 137 V HN 0.876 nan 8.190 nan 0.000 0.430 138 N N 3.055 121.717 118.700 -0.063 0.000 2.472 138 N HA 0.687 5.428 4.740 0.001 0.000 0.277 138 N C -0.395 175.173 175.510 0.097 0.000 1.081 138 N CA -0.082 52.974 53.050 0.009 0.000 0.973 138 N CB 1.700 40.184 38.487 -0.005 0.000 1.105 138 N HN 0.993 nan 8.380 nan 0.000 0.470 139 I N -2.284 118.375 120.570 0.150 0.000 3.145 139 I HA 0.631 4.802 4.170 0.001 0.000 0.313 139 I C -0.771 175.410 176.117 0.107 0.000 1.122 139 I CA -0.965 60.432 61.300 0.163 0.000 0.987 139 I CB 2.369 40.339 38.000 -0.051 0.000 1.236 139 I HN 0.039 nan 8.210 nan 0.000 0.453 140 K N 2.417 122.826 120.400 0.014 0.000 2.422 140 K HA 0.476 4.796 4.320 0.001 0.000 0.251 140 K C -1.153 175.461 176.600 0.023 0.000 0.933 140 K CA -0.879 55.346 56.287 -0.104 0.000 0.798 140 K CB 2.353 34.629 32.500 -0.374 0.000 1.238 140 K HN 0.451 nan 8.250 nan 0.000 0.428 141 L N 1.800 123.017 121.223 -0.009 0.000 2.468 141 L HA 0.052 4.393 4.340 0.001 0.000 0.253 141 L C 1.523 178.435 176.870 0.070 0.000 1.237 141 L CA 1.088 55.930 54.840 0.003 0.000 0.823 141 L CB 1.291 43.339 42.059 -0.018 0.000 1.124 141 L HN 0.938 nan 8.230 nan 0.000 0.504 142 S N -0.944 114.773 115.700 0.029 0.000 2.474 142 S HA -0.118 4.352 4.470 0.001 0.000 0.235 142 S C 1.147 175.792 174.600 0.075 0.000 0.997 142 S CA 0.946 59.184 58.200 0.063 0.000 0.949 142 S CB -0.650 62.547 63.200 -0.006 0.000 0.766 142 S HN 0.829 nan 8.310 nan 0.000 0.517 143 T N -1.254 113.314 114.554 0.024 0.000 3.176 143 T HA 0.348 4.699 4.350 0.001 0.000 0.263 143 T C 0.279 174.956 174.700 -0.038 0.000 1.021 143 T CA -0.351 61.744 62.100 -0.007 0.000 0.905 143 T CB -0.457 68.402 68.868 -0.015 0.000 1.057 143 T HN 0.296 nan 8.240 nan 0.000 0.558 144 N N -0.226 118.445 118.700 -0.048 0.000 2.850 144 N HA -0.120 4.620 4.740 0.001 0.000 0.249 144 N C -0.350 175.087 175.510 -0.122 0.000 1.060 144 N CA 0.551 53.523 53.050 -0.130 0.000 0.825 144 N CB -1.944 36.450 38.487 -0.156 0.000 1.132 144 N HN 0.467 nan 8.380 nan 0.000 0.564 145 V N 1.475 121.343 119.914 -0.076 0.000 2.470 145 V HA 0.058 4.179 4.120 0.001 0.000 0.276 145 V C 1.030 177.080 176.094 -0.074 0.000 1.040 145 V CA 0.029 62.290 62.300 -0.065 0.000 1.008 145 V CB 1.017 32.815 31.823 -0.041 0.000 0.990 145 V HN 0.064 nan 8.190 nan 0.000 0.477 146 E N 3.369 123.527 120.200 -0.070 0.000 2.313 146 E HA 0.563 4.913 4.350 0.001 0.000 0.276 146 E C 0.030 176.624 176.600 -0.011 0.000 1.031 146 E CA -0.055 56.317 56.400 -0.047 0.000 0.857 146 E CB 1.313 30.998 29.700 -0.025 0.000 1.040 146 E HN 0.920 nan 8.360 nan 0.000 0.408 147 S N 0.893 116.598 115.700 0.008 0.000 2.683 147 S HA 0.550 5.020 4.470 0.001 0.000 0.269 147 S C -1.071 173.537 174.600 0.013 0.000 1.165 147 S CA -1.035 57.170 58.200 0.007 0.000 0.840 147 S CB 1.285 64.480 63.200 -0.010 0.000 1.169 147 S HN 0.446 nan 8.310 nan 0.000 0.490 148 S N 0.433 116.138 115.700 0.008 0.000 2.548 148 S HA 0.878 5.348 4.470 0.001 0.000 0.286 148 S C -0.978 173.618 174.600 -0.006 0.000 1.098 148 S CA -0.813 57.386 58.200 -0.002 0.000 0.930 148 S CB 1.402 64.609 63.200 0.011 0.000 1.070 148 S HN 0.764 nan 8.310 nan 0.000 0.480 149 M N 2.097 121.671 119.600 -0.045 0.000 2.593 149 M HA 0.509 4.990 4.480 0.001 0.000 0.290 149 M C -1.278 175.006 176.300 -0.027 0.000 1.244 149 M CA -0.837 54.438 55.300 -0.042 0.000 0.857 149 M CB 1.658 34.181 32.600 -0.129 0.000 1.738 149 M HN 0.871 nan 8.290 nan 0.000 0.461 150 L N 2.032 123.277 121.223 0.036 0.000 2.375 150 L HA 0.957 5.297 4.340 0.001 0.000 0.268 150 L C -0.744 176.155 176.870 0.048 0.000 1.058 150 L CA -0.678 54.190 54.840 0.047 0.000 0.803 150 L CB 0.855 42.976 42.059 0.103 0.000 1.212 150 L HN 0.597 nan 8.230 nan 0.000 0.451 151 L N -0.678 120.583 121.223 0.063 0.000 2.892 151 L HA 0.607 4.947 4.340 0.001 0.000 0.269 151 L C -0.641 176.300 176.870 0.118 0.000 1.058 151 L CA -0.519 54.398 54.840 0.129 0.000 0.923 151 L CB 1.123 43.290 42.059 0.180 0.000 1.518 151 L HN 0.579 nan 8.230 nan 0.000 0.402 152 N N -0.009 118.775 118.700 0.140 0.000 2.508 152 N HA 0.384 5.124 4.740 0.001 0.000 0.186 152 N C 0.053 175.644 175.510 0.134 0.000 1.034 152 N CA 0.605 53.729 53.050 0.122 0.000 0.885 152 N CB 1.154 39.705 38.487 0.107 0.000 1.135 152 N HN 0.572 nan 8.380 nan 0.000 0.435 153 L N 1.103 122.420 121.223 0.157 0.000 2.386 153 L HA 0.489 4.829 4.340 0.001 0.000 0.271 153 L C -1.577 175.408 176.870 0.192 0.000 0.993 153 L CA -0.602 54.334 54.840 0.159 0.000 0.819 153 L CB 2.395 44.545 42.059 0.152 0.000 1.294 153 L HN -0.041 nan 8.230 nan 0.000 0.414 154 L N 5.511 126.841 121.223 0.179 0.000 2.349 154 L HA 0.563 4.903 4.340 0.001 0.000 0.278 154 L C -1.285 175.706 176.870 0.202 0.000 0.996 154 L CA -0.605 54.351 54.840 0.193 0.000 0.825 154 L CB 1.996 44.141 42.059 0.144 0.000 1.243 154 L HN 0.367 nan 8.230 nan 0.000 0.412 155 V N 6.153 126.201 119.914 0.224 0.000 2.427 155 V HA 0.490 4.611 4.120 0.001 0.000 0.286 155 V C 0.157 176.424 176.094 0.290 0.000 1.034 155 V CA -0.405 62.053 62.300 0.264 0.000 0.893 155 V CB 1.727 33.709 31.823 0.266 0.000 0.982 155 V HN 0.612 nan 8.190 nan 0.000 0.452 156 L N 3.114 124.520 121.223 0.304 0.000 2.354 156 L HA 0.747 5.088 4.340 0.001 0.000 0.264 156 L C 0.882 177.927 176.870 0.292 0.000 1.008 156 L CA -0.674 54.321 54.840 0.257 0.000 0.819 156 L CB 2.035 44.193 42.059 0.166 0.000 1.339 156 L HN 0.742 nan 8.230 nan 0.000 0.420 157 G N 0.335 109.205 108.800 0.115 0.000 2.651 157 G HA2 0.440 4.400 3.960 0.001 0.000 0.260 157 G HA3 0.440 4.400 3.960 0.001 0.000 0.260 157 G C 0.082 175.006 174.900 0.040 0.000 1.216 157 G CA -0.050 44.968 45.100 -0.138 0.000 0.913 157 G HN 0.818 nan 8.290 nan 0.000 0.535 158 A N -0.602 122.266 122.820 0.080 0.000 2.609 158 A HA 0.467 4.788 4.320 0.001 0.000 0.232 158 A C 1.245 178.946 177.584 0.195 0.000 1.041 158 A CA 0.820 52.956 52.037 0.165 0.000 0.753 158 A CB -0.332 18.798 19.000 0.217 0.000 0.966 158 A HN 1.400 nan 8.150 nan 0.000 0.510 159 G N 1.105 110.000 108.800 0.159 0.000 2.531 159 G HA2 0.465 4.426 3.960 0.001 0.000 0.253 159 G HA3 0.465 4.426 3.960 0.001 0.000 0.253 159 G C -0.987 173.983 174.900 0.117 0.000 1.439 159 G CA -0.031 45.162 45.100 0.155 0.000 1.056 159 G HN 0.508 nan 8.290 nan 0.000 0.555 160 P HA -0.111 nan 4.420 nan 0.000 0.214 160 P C 0.375 177.391 177.300 -0.472 0.000 1.163 160 P CA 1.234 64.166 63.100 -0.280 0.000 0.889 160 P CB -0.031 31.456 31.700 -0.355 0.000 0.790 161 D N -0.224 119.839 120.400 -0.561 0.000 2.402 161 D HA 0.083 4.724 4.640 0.001 0.000 0.235 161 D C 1.331 177.400 176.300 -0.385 0.000 1.226 161 D CA -0.264 53.267 54.000 -0.782 0.000 0.918 161 D CB -0.574 39.930 40.800 -0.492 0.000 1.043 161 D HN 0.014 nan 8.370 nan 0.000 0.506 162 I N 2.670 123.005 120.570 -0.391 0.000 2.623 162 I HA -0.252 3.918 4.170 0.001 0.000 0.261 162 I C 1.224 177.351 176.117 0.016 0.000 1.204 162 I CA 0.490 61.699 61.300 -0.152 0.000 1.444 162 I CB -0.260 37.657 38.000 -0.139 0.000 1.094 162 I HN 0.375 nan 8.210 nan 0.000 0.451 163 F N 0.929 120.706 119.950 -0.289 0.000 2.780 163 F HA 0.079 4.606 4.527 0.001 0.000 0.299 163 F C 1.313 177.033 175.800 -0.132 0.000 1.146 163 F CA 0.183 57.956 58.000 -0.379 0.000 1.428 163 F CB -0.655 37.811 39.000 -0.890 0.000 1.115 163 F HN 0.032 nan 8.300 nan 0.000 0.583 164 E N 0.010 120.273 120.200 0.105 0.000 2.156 164 E HA 0.364 4.715 4.350 0.001 0.000 0.279 164 E C -0.712 175.976 176.600 0.146 0.000 0.965 164 E CA -0.086 56.393 56.400 0.132 0.000 0.789 164 E CB 1.079 30.840 29.700 0.102 0.000 1.098 164 E HN -0.127 nan 8.360 nan 0.000 0.397 165 S N 2.592 118.397 115.700 0.174 0.000 2.537 165 S HA 0.758 5.228 4.470 0.001 0.000 0.301 165 S C -0.922 173.793 174.600 0.191 0.000 1.092 165 S CA -0.610 57.716 58.200 0.210 0.000 1.048 165 S CB 0.596 63.952 63.200 0.259 0.000 1.053 165 S HN 0.786 nan 8.310 nan 0.000 0.501 166 C N -0.096 119.316 119.300 0.187 0.000 3.306 166 C HA 0.858 5.319 4.460 0.001 0.000 0.335 166 C C -1.052 173.947 174.990 0.015 0.000 1.382 166 C CA -1.112 57.940 59.018 0.056 0.000 1.254 166 C CB 0.486 28.234 27.740 0.014 0.000 1.555 166 C HN 0.964 nan 8.230 nan 0.000 0.463 167 C N 1.950 121.109 119.300 -0.236 0.000 2.442 167 C HA 0.838 5.298 4.460 0.001 0.000 0.335 167 C C -1.605 173.143 174.990 -0.403 0.000 1.134 167 C CA -0.114 58.811 59.018 -0.156 0.000 1.344 167 C CB -0.653 27.081 27.740 -0.011 0.000 1.956 167 C HN 0.896 nan 8.230 nan 0.000 0.438 168 Y N 6.318 126.649 120.300 0.052 0.000 2.386 168 Y HA 0.515 5.066 4.550 0.001 0.000 0.334 168 Y C -2.074 173.851 175.900 0.042 0.000 1.002 168 Y CA -1.988 56.116 58.100 0.007 0.000 1.068 168 Y CB 2.432 40.910 38.460 0.029 0.000 1.203 168 Y HN 0.556 nan 8.280 nan 0.000 0.443 169 P HA 0.102 nan 4.420 nan 0.000 0.274 169 P C -0.493 176.907 177.300 0.168 0.000 1.231 169 P CA -0.193 62.994 63.100 0.144 0.000 0.790 169 P CB 1.650 33.409 31.700 0.098 0.000 0.951 170 V N 3.714 123.710 119.914 0.137 0.000 2.614 170 V HA 0.157 4.278 4.120 0.001 0.000 0.291 170 V C 1.248 177.424 176.094 0.136 0.000 1.049 170 V CA 0.129 62.509 62.300 0.133 0.000 1.038 170 V CB -0.109 31.687 31.823 -0.045 0.000 0.980 170 V HN 0.537 nan 8.190 nan 0.000 0.481 171 R N 2.894 123.535 120.500 0.235 0.000 2.875 171 R HA 0.587 4.927 4.340 0.001 0.000 0.251 171 R C -0.616 175.810 176.300 0.211 0.000 1.123 171 R CA -1.106 55.096 56.100 0.169 0.000 1.064 171 R CB 1.640 32.020 30.300 0.134 0.000 1.205 171 R HN 0.566 nan 8.270 nan 0.000 0.503 172 K N 1.930 122.458 120.400 0.213 0.000 2.263 172 K HA 0.281 4.601 4.320 0.001 0.000 0.272 172 K C -0.813 175.885 176.600 0.164 0.000 1.033 172 K CA -0.371 56.045 56.287 0.215 0.000 0.884 172 K CB 0.639 33.322 32.500 0.305 0.000 1.107 172 K HN 0.428 nan 8.250 nan 0.000 0.460 173 L N 6.197 127.503 121.223 0.138 0.000 2.313 173 L HA 0.321 4.662 4.340 0.001 0.000 0.282 173 L C 0.171 177.060 176.870 0.031 0.000 1.092 173 L CA -0.310 54.580 54.840 0.084 0.000 0.831 173 L CB 0.440 42.554 42.059 0.092 0.000 1.159 173 L HN 0.591 nan 8.230 nan 0.000 0.442 174 I N 2.932 123.505 120.570 0.004 0.000 2.377 174 I HA 0.117 4.288 4.170 0.001 0.000 0.293 174 I C 0.923 177.023 176.117 -0.028 0.000 0.987 174 I CA -0.408 60.865 61.300 -0.046 0.000 1.185 174 I CB 1.921 39.867 38.000 -0.090 0.000 1.341 174 I HN 0.644 nan 8.210 nan 0.000 0.455 175 D N 6.531 126.911 120.400 -0.034 0.000 2.191 175 D HA -0.178 4.463 4.640 0.001 0.000 0.190 175 D C -0.897 175.394 176.300 -0.014 0.000 1.007 175 D CA 1.627 55.615 54.000 -0.021 0.000 0.865 175 D CB -1.276 39.510 40.800 -0.022 0.000 0.929 175 D HN 0.479 nan 8.370 nan 0.000 0.447 176 P HA 0.008 nan 4.420 nan 0.000 0.271 176 P C -0.173 177.127 177.300 -0.001 0.000 1.535 176 P CA 0.638 63.734 63.100 -0.006 0.000 0.820 176 P CB -0.096 31.601 31.700 -0.004 0.000 1.606 177 D N -2.599 117.799 120.400 -0.003 0.000 2.758 177 D HA -0.195 4.446 4.640 0.001 0.000 0.191 177 D C 0.074 176.377 176.300 0.005 0.000 1.036 177 D CA 1.125 55.125 54.000 -0.000 0.000 1.030 177 D CB -1.208 39.592 40.800 -0.001 0.000 1.109 177 D HN 0.146 nan 8.370 nan 0.000 0.430 178 V N -0.719 119.202 119.914 0.012 0.000 3.403 178 V HA 0.691 4.811 4.120 0.001 0.000 0.305 178 V C 0.049 176.167 176.094 0.040 0.000 1.060 178 V CA 0.140 62.456 62.300 0.028 0.000 1.053 178 V CB 1.773 33.620 31.823 0.040 0.000 1.198 178 V HN 0.192 nan 8.190 nan 0.000 0.447 179 V N 2.274 122.227 119.914 0.066 0.000 2.876 179 V HA 0.571 4.691 4.120 0.001 0.000 0.312 179 V C -1.682 174.514 176.094 0.170 0.000 1.085 179 V CA -0.672 61.685 62.300 0.095 0.000 0.945 179 V CB 1.913 33.773 31.823 0.062 0.000 1.017 179 V HN 0.882 nan 8.190 nan 0.000 0.428 180 Y N 4.560 124.904 120.300 0.072 0.000 2.341 180 Y HA 0.644 5.195 4.550 0.001 0.000 0.338 180 Y C -0.689 175.301 175.900 0.149 0.000 0.965 180 Y CA -0.765 57.415 58.100 0.133 0.000 1.108 180 Y CB 1.692 40.286 38.460 0.223 0.000 1.180 180 Y HN 0.691 nan 8.280 nan 0.000 0.458 181 D N 8.285 128.400 120.400 -0.475 0.000 2.441 181 D HA 0.334 4.974 4.640 0.001 0.000 0.231 181 D C -2.259 173.700 176.300 -0.569 0.000 1.073 181 D CA -2.437 51.342 54.000 -0.368 0.000 0.850 181 D CB 2.285 43.012 40.800 -0.122 0.000 1.062 181 D HN 0.379 nan 8.370 nan 0.000 0.524 182 P HA 0.013 nan 4.420 nan 0.000 0.230 182 P C 0.851 178.258 177.300 0.178 0.000 1.158 182 P CA 0.469 63.553 63.100 -0.027 0.000 0.769 182 P CB 0.437 32.246 31.700 0.183 0.000 0.807 183 S N -0.908 114.847 115.700 0.091 0.000 2.603 183 S HA 0.063 4.534 4.470 0.001 0.000 0.220 183 S C 1.290 175.981 174.600 0.152 0.000 0.967 183 S CA 0.381 58.671 58.200 0.150 0.000 0.920 183 S CB -0.546 62.724 63.200 0.116 0.000 0.773 183 S HN 0.198 nan 8.310 nan 0.000 0.529 184 N N -0.125 118.643 118.700 0.112 0.000 2.220 184 N HA 0.160 4.901 4.740 0.001 0.000 0.195 184 N C 0.060 175.692 175.510 0.203 0.000 1.123 184 N CA 0.191 53.313 53.050 0.121 0.000 0.874 184 N CB 0.235 38.744 38.487 0.037 0.000 0.995 184 N HN 0.478 nan 8.380 nan 0.000 0.498 185 Y N -0.155 120.199 120.300 0.089 0.000 2.720 185 Y HA 0.236 4.786 4.550 0.000 0.000 0.268 185 Y C 1.281 177.105 175.900 -0.126 0.000 1.142 185 Y CA -0.430 57.707 58.100 0.060 0.000 1.193 185 Y CB 0.381 38.981 38.460 0.234 0.000 1.176 185 Y HN 0.126 nan 8.280 nan 0.000 0.542 186 G N 0.522 109.419 108.800 0.160 0.000 2.377 186 G HA2 -0.416 3.545 3.960 0.001 0.000 0.250 186 G HA3 -0.416 3.545 3.960 0.001 0.000 0.250 186 G C 0.640 175.548 174.900 0.014 0.000 1.039 186 G CA 0.898 46.070 45.100 0.120 0.000 0.625 186 G HN 0.434 nan 8.290 nan 0.000 0.526 187 F N 1.564 121.587 119.950 0.121 0.000 2.146 187 F HA 0.364 4.892 4.527 0.001 0.000 0.298 187 F C 2.227 178.164 175.800 0.228 0.000 1.096 187 F CA 2.186 60.255 58.000 0.115 0.000 1.275 187 F CB -0.718 38.347 39.000 0.108 0.000 1.008 187 F HN 1.210 nan 8.300 nan 0.000 0.480 188 G N -0.211 108.826 108.800 0.394 0.000 2.795 188 G HA2 0.163 4.123 3.960 0.001 0.000 0.664 188 G HA3 0.163 4.123 3.960 0.001 0.000 0.664 188 G C -0.532 174.519 174.900 0.251 0.000 1.381 188 G CA -0.555 44.716 45.100 0.286 0.000 0.853 188 G HN 0.961 nan 8.290 nan 0.000 0.545 189 S N -1.619 114.192 115.700 0.185 0.000 2.615 189 S HA 0.650 5.120 4.470 0.001 0.000 0.268 189 S C -0.189 174.483 174.600 0.120 0.000 1.146 189 S CA -0.419 57.867 58.200 0.143 0.000 0.818 189 S CB 0.961 64.231 63.200 0.117 0.000 1.111 189 S HN 1.483 nan 8.310 nan 0.000 0.465 190 I N 2.430 123.055 120.570 0.091 0.000 2.919 190 I HA -0.007 4.163 4.170 0.001 0.000 0.303 190 I C 0.734 176.911 176.117 0.101 0.000 1.221 190 I CA 0.482 61.833 61.300 0.085 0.000 1.444 190 I CB 0.101 38.129 38.000 0.047 0.000 1.331 190 I HN 0.598 nan 8.210 nan 0.000 0.572 191 N N 7.263 126.032 118.700 0.116 0.000 2.400 191 N HA 0.454 5.195 4.740 0.001 0.000 0.288 191 N C -1.035 174.560 175.510 0.142 0.000 1.024 191 N CA -0.564 52.563 53.050 0.128 0.000 0.894 191 N CB 1.419 39.979 38.487 0.122 0.000 1.173 191 N HN 0.402 nan 8.380 nan 0.000 0.487 192 I N 2.992 123.662 120.570 0.166 0.000 2.330 192 I HA 0.223 4.394 4.170 0.001 0.000 0.289 192 I C -0.205 176.029 176.117 0.195 0.000 1.001 192 I CA -0.819 60.592 61.300 0.186 0.000 1.193 192 I CB 1.720 39.847 38.000 0.210 0.000 1.345 192 I HN 0.079 nan 8.210 nan 0.000 0.461 193 V N 5.568 125.601 119.914 0.199 0.000 2.370 193 V HA 0.235 4.355 4.120 0.001 0.000 0.279 193 V C 0.287 176.546 176.094 0.274 0.000 1.029 193 V CA -0.323 62.105 62.300 0.213 0.000 0.870 193 V CB 1.615 33.558 31.823 0.201 0.000 0.984 193 V HN 0.687 nan 8.190 nan 0.000 0.451 194 T N 6.808 121.527 114.554 0.275 0.000 2.747 194 T HA 0.399 4.749 4.350 0.001 0.000 0.301 194 T C -0.647 174.278 174.700 0.376 0.000 0.952 194 T CA 0.069 62.346 62.100 0.296 0.000 0.983 194 T CB -0.092 68.922 68.868 0.243 0.000 0.930 194 T HN 0.407 nan 8.240 nan 0.000 0.494 195 F N 3.126 123.237 119.950 0.268 0.000 2.449 195 F HA 0.584 5.111 4.527 0.001 0.000 0.342 195 F C -0.029 175.991 175.800 0.367 0.000 1.127 195 F CA -1.042 57.132 58.000 0.291 0.000 0.975 195 F CB 1.583 40.758 39.000 0.291 0.000 1.146 195 F HN 0.379 nan 8.300 nan 0.000 0.444 196 S N 7.981 123.476 115.700 -0.342 0.000 2.653 196 S HA 0.403 4.873 4.470 0.001 0.000 0.272 196 S C -1.977 172.352 174.600 -0.452 0.000 1.221 196 S CA -1.222 56.839 58.200 -0.232 0.000 1.149 196 S CB 0.812 64.009 63.200 -0.006 0.000 1.029 196 S HN 0.576 nan 8.310 nan 0.000 0.481 197 P HA 0.124 nan 4.420 nan 0.000 0.249 197 P C 0.817 178.037 177.300 -0.133 0.000 1.229 197 P CA 0.153 63.045 63.100 -0.346 0.000 0.788 197 P CB 0.484 32.051 31.700 -0.221 0.000 1.072 198 E N 0.070 120.205 120.200 -0.108 0.000 2.110 198 E HA -0.115 4.235 4.350 0.001 0.000 0.193 198 E C -0.116 176.211 176.600 -0.455 0.000 0.988 198 E CA 1.334 57.589 56.400 -0.243 0.000 0.804 198 E CB -0.307 29.215 29.700 -0.295 0.000 0.745 198 E HN 0.292 nan 8.360 nan 0.000 0.458 199 Y N -1.400 118.882 120.300 -0.030 0.000 2.570 199 Y HA 0.563 5.114 4.550 0.001 0.000 0.345 199 Y C -0.428 175.480 175.900 0.013 0.000 1.014 199 Y CA -1.177 56.924 58.100 0.001 0.000 1.063 199 Y CB 2.033 40.517 38.460 0.040 0.000 1.272 199 Y HN -0.246 nan 8.280 nan 0.000 0.477 200 E N 0.653 120.946 120.200 0.155 0.000 2.356 200 E HA 0.323 4.673 4.350 0.001 0.000 0.275 200 E C -1.567 175.019 176.600 -0.023 0.000 0.904 200 E CA -0.923 55.507 56.400 0.051 0.000 0.757 200 E CB 0.990 30.664 29.700 -0.043 0.000 1.232 200 E HN 0.401 nan 8.360 nan 0.000 0.442 201 Y N 0.682 120.873 120.300 -0.182 0.000 2.330 201 Y HA 0.621 5.171 4.550 0.001 0.000 0.341 201 Y C 0.215 176.020 175.900 -0.158 0.000 1.278 201 Y CA -0.277 57.539 58.100 -0.474 0.000 1.453 201 Y CB 0.469 38.448 38.460 -0.802 0.000 1.342 201 Y HN 0.403 nan 8.280 nan 0.000 0.590 202 T N 0.624 115.236 114.554 0.096 0.000 2.906 202 T HA 0.776 5.126 4.350 0.001 0.000 0.295 202 T C -1.061 173.841 174.700 0.337 0.000 1.075 202 T CA -0.768 61.382 62.100 0.083 0.000 1.005 202 T CB 1.697 70.533 68.868 -0.054 0.000 1.136 202 T HN 0.985 nan 8.240 nan 0.000 0.498 203 F N -0.876 119.175 119.950 0.169 0.000 2.715 203 F HA 0.782 5.310 4.527 0.001 0.000 0.318 203 F C -1.009 174.906 175.800 0.191 0.000 1.141 203 F CA -1.323 56.788 58.000 0.186 0.000 0.950 203 F CB 0.907 40.045 39.000 0.230 0.000 1.374 203 F HN 0.516 nan 8.300 nan 0.000 0.477 216 S N 1.894 117.354 115.700 -0.400 0.000 2.525 216 S HA 0.824 5.295 4.470 0.001 0.000 0.290 216 S C -0.627 173.520 174.600 -0.757 0.000 1.152 216 S CA -0.536 57.428 58.200 -0.395 0.000 1.072 216 S CB 0.648 63.698 63.200 -0.250 0.000 1.027 216 S HN 0.317 nan 8.310 nan 0.000 0.500 217 F N 0.296 119.864 119.950 -0.636 0.000 2.664 217 F HA 0.667 5.194 4.527 0.001 0.000 0.329 217 F C -0.116 175.262 175.800 -0.704 0.000 1.090 217 F CA -1.461 56.132 58.000 -0.679 0.000 0.978 217 F CB 1.509 40.040 39.000 -0.783 0.000 1.378 217 F HN 0.738 nan 8.300 nan 0.000 0.495 218 I N 0.079 120.506 120.570 -0.237 0.000 2.509 218 I HA 0.894 5.065 4.170 0.001 0.000 0.293 218 I C -0.437 175.651 176.117 -0.050 0.000 1.020 218 I CA -1.072 60.101 61.300 -0.212 0.000 1.088 218 I CB 1.606 39.442 38.000 -0.273 0.000 1.267 218 I HN 0.625 nan 8.210 nan 0.000 0.430 219 A N 3.608 126.356 122.820 -0.120 0.000 2.406 219 A HA 0.157 4.478 4.320 0.001 0.000 0.243 219 A C -0.174 177.463 177.584 0.087 0.000 1.082 219 A CA -0.139 51.855 52.037 -0.070 0.000 0.786 219 A CB 0.245 18.868 19.000 -0.628 0.000 1.029 219 A HN 0.856 nan 8.150 nan 0.000 0.495 220 D N 1.484 121.984 120.400 0.168 0.000 2.316 220 D HA 0.221 4.862 4.640 0.001 0.000 0.245 220 D C -1.377 174.993 176.300 0.116 0.000 1.171 220 D CA -1.878 52.279 54.000 0.262 0.000 0.856 220 D CB 1.151 42.082 40.800 0.220 0.000 1.090 220 D HN 0.187 nan 8.370 nan 0.000 0.476 221 P HA -0.207 nan 4.420 nan 0.000 0.218 221 P C 1.011 178.365 177.300 0.090 0.000 1.146 221 P CA 1.012 64.170 63.100 0.096 0.000 0.820 221 P CB 0.250 31.972 31.700 0.037 0.000 0.778 222 A N 0.083 122.918 122.820 0.025 0.000 1.930 222 A HA -0.127 4.193 4.320 0.001 0.000 0.217 222 A C 2.239 179.702 177.584 -0.201 0.000 1.175 222 A CA 1.270 53.245 52.037 -0.102 0.000 0.627 222 A CB -1.151 17.782 19.000 -0.113 0.000 0.815 222 A HN 0.058 nan 8.150 nan 0.000 0.443 223 I N 0.182 120.660 120.570 -0.153 0.000 2.439 223 I HA -0.102 4.068 4.170 0.001 0.000 0.251 223 I C 2.347 178.449 176.117 -0.026 0.000 1.139 223 I CA 1.328 62.537 61.300 -0.152 0.000 1.438 223 I CB -1.403 36.535 38.000 -0.103 0.000 1.085 223 I HN 0.203 nan 8.210 nan 0.000 0.427 224 S N 1.074 116.804 115.700 0.050 0.000 2.368 224 S HA -0.083 4.387 4.470 0.001 0.000 0.224 224 S C 2.085 176.770 174.600 0.142 0.000 1.029 224 S CA 0.762 59.050 58.200 0.145 0.000 0.988 224 S CB -0.317 63.006 63.200 0.205 0.000 0.838 224 S HN 0.398 nan 8.310 nan 0.000 0.462 225 L N 1.420 122.655 121.223 0.019 0.000 2.012 225 L HA -0.197 4.143 4.340 0.001 0.000 0.210 225 L C 2.616 179.347 176.870 -0.231 0.000 1.073 225 L CA 1.632 56.316 54.840 -0.260 0.000 0.748 225 L CB -0.743 40.925 42.059 -0.651 0.000 0.891 225 L HN 0.370 nan 8.230 nan 0.000 0.431 226 A N -0.796 121.879 122.820 -0.241 0.000 1.917 226 A HA -0.366 3.955 4.320 0.001 0.000 0.219 226 A C 1.989 179.484 177.584 -0.149 0.000 1.182 226 A CA 2.149 54.043 52.037 -0.238 0.000 0.633 226 A CB -1.103 17.754 19.000 -0.238 0.000 0.819 226 A HN 0.752 nan 8.150 nan 0.000 0.448 227 H N -0.198 118.790 119.070 -0.138 0.000 2.289 227 H HA -0.161 4.396 4.556 0.001 0.000 0.296 227 H C 1.971 177.193 175.328 -0.175 0.000 1.091 227 H CA 2.170 58.140 56.048 -0.130 0.000 1.274 227 H CB 0.039 29.805 29.762 0.007 0.000 1.364 227 H HN 0.412 nan 8.280 nan 0.000 0.490 228 E N 0.501 120.776 120.200 0.125 0.000 2.153 228 E HA -0.133 4.217 4.350 0.001 0.000 0.194 228 E C 2.584 179.170 176.600 -0.023 0.000 0.988 228 E CA 0.915 57.399 56.400 0.140 0.000 0.811 228 E CB -0.245 29.571 29.700 0.194 0.000 0.746 228 E HN 0.586 nan 8.360 nan 0.000 0.466 229 L N 0.269 121.417 121.223 -0.125 0.000 2.141 229 L HA -0.104 4.236 4.340 0.001 0.000 0.209 229 L C 2.474 179.204 176.870 -0.234 0.000 1.094 229 L CA 0.702 55.447 54.840 -0.160 0.000 0.763 229 L CB -0.395 41.524 42.059 -0.233 0.000 0.908 229 L HN 0.083 nan 8.230 nan 0.000 0.437 230 I N -1.034 119.327 120.570 -0.349 0.000 2.252 230 I HA -0.285 3.885 4.170 0.001 0.000 0.245 230 I C 2.663 178.414 176.117 -0.611 0.000 1.102 230 I CA 0.971 61.971 61.300 -0.500 0.000 1.385 230 I CB -0.498 37.201 38.000 -0.501 0.000 1.064 230 I HN 0.292 nan 8.210 nan 0.000 0.414 231 H N 0.783 119.623 119.070 -0.384 0.000 2.352 231 H HA -0.102 4.455 4.556 0.001 0.000 0.299 231 H C 2.361 177.613 175.328 -0.127 0.000 1.097 231 H CA 1.601 57.507 56.048 -0.237 0.000 1.311 231 H CB -0.408 29.271 29.762 -0.138 0.000 1.377 231 H HN 0.365 nan 8.280 nan 0.000 0.504 232 A N 1.066 123.902 122.820 0.026 0.000 1.902 232 A HA -0.135 4.186 4.320 0.001 0.000 0.217 232 A C 2.559 180.186 177.584 0.072 0.000 1.181 232 A CA 1.413 53.484 52.037 0.057 0.000 0.623 232 A CB -0.844 18.188 19.000 0.053 0.000 0.818 232 A HN 0.300 nan 8.150 nan 0.000 0.443 233 L N -0.181 121.038 121.223 -0.007 0.000 2.012 233 L HA -0.222 4.118 4.340 0.001 0.000 0.210 233 L C 2.289 179.308 176.870 0.248 0.000 1.073 233 L CA 2.564 57.455 54.840 0.086 0.000 0.748 233 L CB -0.986 41.036 42.059 -0.062 0.000 0.891 233 L HN 0.609 nan 8.230 nan 0.000 0.431 234 H N -1.585 117.556 119.070 0.118 0.000 2.352 234 H HA -0.097 4.459 4.556 0.001 0.000 0.299 234 H C 2.049 177.496 175.328 0.198 0.000 1.097 234 H CA 0.632 56.758 56.048 0.130 0.000 1.311 234 H CB -0.274 29.572 29.762 0.140 0.000 1.377 234 H HN 0.542 nan 8.280 nan 0.000 0.504 235 G N 0.606 109.579 108.800 0.289 0.000 2.408 235 G HA2 -0.170 3.790 3.960 0.001 0.000 0.217 235 G HA3 -0.170 3.790 3.960 0.001 0.000 0.217 235 G C 1.622 176.658 174.900 0.227 0.000 1.150 235 G CA 0.368 45.601 45.100 0.220 0.000 0.776 235 G HN 0.220 nan 8.290 nan 0.000 0.542 236 L N -1.147 120.210 121.223 0.223 0.000 2.141 236 L HA 0.006 4.347 4.340 0.001 0.000 0.209 236 L C 2.143 179.083 176.870 0.116 0.000 1.094 236 L CA 0.675 55.614 54.840 0.166 0.000 0.763 236 L CB -0.216 41.924 42.059 0.135 0.000 0.908 236 L HN 0.190 nan 8.230 nan 0.000 0.437 237 Y N 0.067 120.496 120.300 0.214 0.000 2.471 237 Y HA 0.174 4.725 4.550 0.001 0.000 0.286 237 Y C 1.652 177.769 175.900 0.361 0.000 1.188 237 Y CA 0.301 58.552 58.100 0.252 0.000 1.286 237 Y CB -0.041 38.542 38.460 0.205 0.000 1.072 237 Y HN 0.231 nan 8.280 nan 0.000 0.517 238 G N 0.808 109.839 108.800 0.385 0.000 2.323 238 G HA2 -0.248 3.712 3.960 0.001 0.000 0.292 238 G HA3 -0.248 3.712 3.960 0.001 0.000 0.292 238 G C 0.535 175.636 174.900 0.335 0.000 1.040 238 G CA 0.385 45.692 45.100 0.344 0.000 0.942 238 G HN 0.574 nan 8.290 nan 0.000 0.506 239 A N -0.740 122.266 122.820 0.309 0.000 2.713 239 A HA 0.598 4.919 4.320 0.001 0.000 0.296 239 A C 1.563 179.285 177.584 0.230 0.000 1.255 239 A CA 0.257 52.443 52.037 0.248 0.000 0.955 239 A CB 0.112 19.229 19.000 0.194 0.000 1.149 239 A HN 0.437 nan 8.150 nan 0.000 0.538 240 R N -0.956 119.676 120.500 0.220 0.000 2.334 240 R HA 0.092 4.432 4.340 0.001 0.000 0.212 240 R C 2.054 178.482 176.300 0.213 0.000 0.897 240 R CA 0.588 56.819 56.100 0.219 0.000 1.056 240 R CB 0.223 30.619 30.300 0.160 0.000 1.046 240 R HN 0.500 nan 8.270 nan 0.000 0.513 241 G N 0.420 109.327 108.800 0.178 0.000 2.475 241 G HA2 -0.206 3.755 3.960 0.001 0.000 0.220 241 G HA3 -0.206 3.755 3.960 0.001 0.000 0.220 241 G C 1.177 176.158 174.900 0.136 0.000 1.125 241 G CA 0.977 46.163 45.100 0.145 0.000 0.755 241 G HN 0.137 nan 8.290 nan 0.000 0.565 242 V N 0.445 120.444 119.914 0.142 0.000 2.806 242 V HA -0.028 4.093 4.120 0.001 0.000 0.239 242 V C 3.103 179.267 176.094 0.117 0.000 1.113 242 V CA 1.858 64.227 62.300 0.114 0.000 1.137 242 V CB -0.156 31.729 31.823 0.103 0.000 0.865 242 V HN 0.541 nan 8.190 nan 0.000 0.482 243 T N -1.396 113.242 114.554 0.139 0.000 2.759 243 T HA -0.296 4.054 4.350 0.001 0.000 0.269 243 T C 1.861 176.662 174.700 0.169 0.000 1.042 243 T CA 2.159 64.340 62.100 0.135 0.000 1.140 243 T CB -0.545 68.413 68.868 0.150 0.000 0.864 243 T HN 0.434 nan 8.240 nan 0.000 0.455 244 Y N 1.763 122.115 120.300 0.087 0.000 2.420 244 Y HA 0.242 4.793 4.550 0.001 0.000 0.292 244 Y C 2.277 178.218 175.900 0.068 0.000 1.119 244 Y CA 0.611 58.757 58.100 0.076 0.000 1.229 244 Y CB 0.059 38.571 38.460 0.088 0.000 1.026 244 Y HN 0.329 nan 8.280 nan 0.000 0.554 245 E N -0.347 119.890 120.200 0.063 0.000 2.190 245 E HA -0.064 4.287 4.350 0.001 0.000 0.191 245 E C 0.336 176.924 176.600 -0.020 0.000 0.978 245 E CA 0.189 56.589 56.400 -0.000 0.000 0.839 245 E CB 0.159 29.899 29.700 0.068 0.000 0.787 245 E HN 0.156 nan 8.360 nan 0.000 0.473 246 E N 1.551 121.759 120.200 0.015 0.000 2.338 246 E HA 0.065 4.415 4.350 0.001 0.000 0.272 246 E C -0.565 176.048 176.600 0.022 0.000 1.029 246 E CA 0.048 56.462 56.400 0.024 0.000 0.872 246 E CB 0.800 30.526 29.700 0.043 0.000 1.015 246 E HN 0.052 nan 8.360 nan 0.000 0.417 247 T N 1.274 115.850 114.554 0.036 0.000 2.865 247 T HA 0.737 5.087 4.350 0.001 0.000 0.294 247 T C -0.782 173.977 174.700 0.099 0.000 1.119 247 T CA -0.812 61.330 62.100 0.070 0.000 1.007 247 T CB 1.178 70.068 68.868 0.037 0.000 1.225 247 T HN 0.356 nan 8.240 nan 0.000 0.515 262 I N 1.905 122.569 120.570 0.157 0.000 2.378 262 I HA 0.363 4.534 4.170 0.001 0.000 0.291 262 I C 0.861 177.009 176.117 0.052 0.000 0.992 262 I CA -0.868 60.486 61.300 0.088 0.000 1.154 262 I CB 1.897 39.958 38.000 0.102 0.000 1.315 262 I HN 0.238 nan 8.210 nan 0.000 0.448 263 R N 4.606 125.056 120.500 -0.083 0.000 2.570 263 R HA 0.126 4.467 4.340 0.001 0.000 0.277 263 R C 1.138 177.417 176.300 -0.035 0.000 1.039 263 R CA -0.555 55.492 56.100 -0.088 0.000 1.065 263 R CB 0.877 31.054 30.300 -0.205 0.000 0.964 263 R HN 0.474 nan 8.270 nan 0.000 0.428 264 L N 2.507 123.782 121.223 0.086 0.000 2.079 264 L HA -0.219 4.122 4.340 0.001 0.000 0.210 264 L C 2.244 179.173 176.870 0.099 0.000 1.081 264 L CA 1.760 56.707 54.840 0.178 0.000 0.752 264 L CB -0.862 41.266 42.059 0.115 0.000 0.896 264 L HN 0.710 nan 8.230 nan 0.000 0.433 265 E N 0.402 120.656 120.200 0.091 0.000 2.147 265 E HA -0.243 4.107 4.350 0.001 0.000 0.199 265 E C 1.957 178.642 176.600 0.142 0.000 1.005 265 E CA 1.497 58.006 56.400 0.182 0.000 0.810 265 E CB 0.100 29.974 29.700 0.289 0.000 0.736 265 E HN 0.371 nan 8.360 nan 0.000 0.460 266 E N -0.483 119.658 120.200 -0.100 0.000 2.046 266 E HA -0.118 4.233 4.350 0.001 0.000 0.190 266 E C 2.171 178.440 176.600 -0.551 0.000 0.982 266 E CA 0.945 57.112 56.400 -0.388 0.000 0.800 266 E CB -0.618 28.572 29.700 -0.850 0.000 0.756 266 E HN 0.428 nan 8.360 nan 0.000 0.449 267 F N 1.176 120.954 119.950 -0.287 0.000 2.126 267 F HA -0.157 4.370 4.527 0.001 0.000 0.299 267 F C 2.450 178.231 175.800 -0.032 0.000 1.096 267 F CA 0.711 58.606 58.000 -0.175 0.000 1.255 267 F CB -0.490 38.432 39.000 -0.130 0.000 0.997 267 F HN -0.051 nan 8.300 nan 0.000 0.479 268 L N -0.818 120.490 121.223 0.140 0.000 2.141 268 L HA -0.165 4.175 4.340 0.001 0.000 0.209 268 L C 2.291 179.264 176.870 0.171 0.000 1.094 268 L CA 1.284 56.181 54.840 0.096 0.000 0.763 268 L CB -0.863 41.182 42.059 -0.023 0.000 0.908 268 L HN 0.143 nan 8.230 nan 0.000 0.437 269 T N -0.856 113.785 114.554 0.144 0.000 2.896 269 T HA -0.111 4.239 4.350 0.001 0.000 0.263 269 T C 1.549 176.264 174.700 0.025 0.000 1.050 269 T CA 0.840 62.950 62.100 0.016 0.000 1.140 269 T CB -0.177 68.500 68.868 -0.318 0.000 0.877 269 T HN 0.163 nan 8.240 nan 0.000 0.457 270 F N 1.775 121.707 119.950 -0.030 0.000 2.128 270 F HA 0.274 4.801 4.527 0.001 0.000 0.295 270 F C 1.584 177.418 175.800 0.057 0.000 1.100 270 F CA 1.173 59.213 58.000 0.066 0.000 1.260 270 F CB -0.667 38.398 39.000 0.108 0.000 1.009 270 F HN 0.372 nan 8.300 nan 0.000 0.476 271 G N -0.310 108.540 108.800 0.084 0.000 2.584 271 G HA2 0.299 4.260 3.960 0.001 0.000 0.229 271 G HA3 0.299 4.260 3.960 0.001 0.000 0.229 271 G C 0.507 175.409 174.900 0.003 0.000 1.320 271 G CA -0.055 45.037 45.100 -0.012 0.000 0.891 271 G HN 1.670 nan 8.290 nan 0.000 0.573 272 G N -1.760 107.012 108.800 -0.046 0.000 2.584 272 G HA2 0.158 4.118 3.960 0.001 0.000 0.229 272 G HA3 0.158 4.118 3.960 0.001 0.000 0.229 272 G C 1.130 176.061 174.900 0.053 0.000 1.320 272 G CA 1.463 46.563 45.100 -0.001 0.000 0.891 272 G HN 2.317 nan 8.290 nan 0.000 0.573 273 Q N -0.854 118.992 119.800 0.077 0.000 2.226 273 Q HA -0.053 4.287 4.340 0.001 0.000 0.204 273 Q C 1.374 177.416 176.000 0.070 0.000 0.975 273 Q CA 1.971 57.815 55.803 0.068 0.000 0.866 273 Q CB -0.116 28.670 28.738 0.080 0.000 0.915 273 Q HN 0.538 nan 8.270 nan 0.000 0.440 274 D N 0.964 121.427 120.400 0.104 0.000 2.392 274 D HA -0.014 4.627 4.640 0.001 0.000 0.228 274 D C 1.613 177.909 176.300 -0.006 0.000 1.003 274 D CA 0.437 54.467 54.000 0.050 0.000 0.917 274 D CB 0.082 40.914 40.800 0.054 0.000 0.890 274 D HN 0.367 nan 8.370 nan 0.000 0.532 275 L N 0.358 121.598 121.223 0.028 0.000 2.217 275 L HA -0.068 4.273 4.340 0.001 0.000 0.211 275 L C 1.689 178.536 176.870 -0.039 0.000 1.107 275 L CA 0.549 55.390 54.840 0.002 0.000 0.783 275 L CB -0.151 41.913 42.059 0.007 0.000 0.919 275 L HN -0.055 nan 8.230 nan 0.000 0.442 276 N N 0.181 118.862 118.700 -0.032 0.000 2.515 276 N HA 0.026 4.766 4.740 0.001 0.000 0.191 276 N C 1.532 177.003 175.510 -0.065 0.000 1.182 276 N CA 0.678 53.706 53.050 -0.038 0.000 0.879 276 N CB 0.281 38.758 38.487 -0.017 0.000 0.984 276 N HN 0.439 nan 8.380 nan 0.000 0.453 277 I N 0.034 120.533 120.570 -0.119 0.000 3.030 277 I HA -0.013 4.158 4.170 0.001 0.000 0.270 277 I C -0.040 175.976 176.117 -0.169 0.000 1.211 277 I CA 0.240 61.430 61.300 -0.184 0.000 1.479 277 I CB 0.221 37.988 38.000 -0.388 0.000 1.105 277 I HN -0.103 nan 8.210 nan 0.000 0.447 278 I N 2.093 122.583 120.570 -0.134 0.000 2.308 278 I HA 0.012 4.182 4.170 0.001 0.000 0.293 278 I C 1.128 177.210 176.117 -0.058 0.000 1.078 278 I CA -0.042 61.206 61.300 -0.087 0.000 1.292 278 I CB 0.257 38.215 38.000 -0.071 0.000 1.423 278 I HN 0.083 nan 8.210 nan 0.000 0.493 279 T N 1.512 116.038 114.554 -0.047 0.000 2.802 279 T HA 0.100 4.451 4.350 0.001 0.000 0.305 279 T C 1.423 176.108 174.700 -0.025 0.000 1.053 279 T CA -0.049 62.031 62.100 -0.033 0.000 1.058 279 T CB 0.703 69.555 68.868 -0.026 0.000 0.988 279 T HN 0.639 nan 8.240 nan 0.000 0.539 280 S N 0.965 116.651 115.700 -0.023 0.000 2.423 280 S HA -0.031 4.439 4.470 0.001 0.000 0.231 280 S C 2.364 176.952 174.600 -0.020 0.000 1.014 280 S CA 0.486 58.672 58.200 -0.023 0.000 0.965 280 S CB -1.051 62.132 63.200 -0.029 0.000 0.785 280 S HN 1.022 nan 8.310 nan 0.000 0.495 281 A N 2.296 125.107 122.820 -0.016 0.000 1.902 281 A HA 0.074 4.395 4.320 0.001 0.000 0.217 281 A C 2.341 179.926 177.584 0.002 0.000 1.181 281 A CA 1.614 53.645 52.037 -0.010 0.000 0.623 281 A CB -0.647 18.349 19.000 -0.007 0.000 0.818 281 A HN 0.464 nan 8.150 nan 0.000 0.443 282 M N -0.155 119.446 119.600 0.001 0.000 2.117 282 M HA -0.118 4.362 4.480 0.001 0.000 0.262 282 M C 1.957 178.272 176.300 0.025 0.000 1.065 282 M CA 1.652 56.959 55.300 0.011 0.000 1.114 282 M CB -1.057 31.543 32.600 -0.000 0.000 1.361 282 M HN 0.424 nan 8.290 nan 0.000 0.408 283 K N -0.280 120.131 120.400 0.019 0.000 2.103 283 K HA -0.206 4.114 4.320 0.001 0.000 0.207 283 K C 1.955 178.602 176.600 0.078 0.000 1.048 283 K CA 1.412 57.736 56.287 0.061 0.000 0.930 283 K CB -0.212 32.316 32.500 0.048 0.000 0.716 283 K HN 0.420 nan 8.250 nan 0.000 0.444 284 E N 1.398 121.611 120.200 0.021 0.000 2.072 284 E HA -0.189 4.162 4.350 0.001 0.000 0.191 284 E C 1.665 178.310 176.600 0.075 0.000 0.985 284 E CA 1.232 57.637 56.400 0.008 0.000 0.801 284 E CB 0.210 29.894 29.700 -0.025 0.000 0.750 284 E HN 0.183 nan 8.360 nan 0.000 0.452 285 K N 0.142 120.580 120.400 0.063 0.000 2.097 285 K HA -0.106 4.215 4.320 0.001 0.000 0.206 285 K C 2.169 178.830 176.600 0.102 0.000 1.049 285 K CA 1.200 57.529 56.287 0.071 0.000 0.933 285 K CB -0.048 32.483 32.500 0.052 0.000 0.717 285 K HN 0.228 nan 8.250 nan 0.000 0.442 286 I N -0.190 120.456 120.570 0.126 0.000 2.202 286 I HA -0.286 3.884 4.170 0.001 0.000 0.242 286 I C 2.326 178.578 176.117 0.226 0.000 1.091 286 I CA 1.178 62.582 61.300 0.174 0.000 1.368 286 I CB -0.297 37.809 38.000 0.177 0.000 1.058 286 I HN 0.131 nan 8.210 nan 0.000 0.410 287 Y N 2.330 122.657 120.300 0.045 0.000 2.097 287 Y HA -0.312 4.239 4.550 0.000 0.000 0.282 287 Y C 2.467 178.363 175.900 -0.007 0.000 1.152 287 Y CA 1.889 59.917 58.100 -0.119 0.000 1.136 287 Y CB -0.239 37.983 38.460 -0.396 0.000 0.975 287 Y HN 0.177 nan 8.280 nan 0.000 0.498 288 N N 0.640 119.457 118.700 0.195 0.000 2.104 288 N HA -0.245 4.496 4.740 0.001 0.000 0.190 288 N C 1.743 177.245 175.510 -0.012 0.000 1.024 288 N CA 1.441 54.535 53.050 0.074 0.000 0.853 288 N CB -0.943 37.595 38.487 0.086 0.000 1.008 288 N HN 0.541 nan 8.380 nan 0.000 0.424 289 N N 0.992 119.714 118.700 0.036 0.000 2.084 289 N HA -0.143 4.597 4.740 0.001 0.000 0.190 289 N C 1.741 177.258 175.510 0.012 0.000 1.030 289 N CA 0.805 53.881 53.050 0.043 0.000 0.849 289 N CB -0.216 38.321 38.487 0.083 0.000 1.012 289 N HN 0.107 nan 8.380 nan 0.000 0.423 290 L N 1.107 122.331 121.223 0.003 0.000 2.046 290 L HA -0.069 4.272 4.340 0.001 0.000 0.208 290 L C 2.432 179.163 176.870 -0.232 0.000 1.077 290 L CA 1.052 55.847 54.840 -0.076 0.000 0.747 290 L CB -0.968 41.072 42.059 -0.031 0.000 0.896 290 L HN 0.220 nan 8.230 nan 0.000 0.432 291 L N -0.197 120.821 121.223 -0.342 0.000 2.012 291 L HA -0.132 4.209 4.340 0.001 0.000 0.210 291 L C 2.514 179.147 176.870 -0.395 0.000 1.073 291 L CA 2.188 56.543 54.840 -0.808 0.000 0.748 291 L CB -1.152 40.339 42.059 -0.948 0.000 0.891 291 L HN 0.267 nan 8.230 nan 0.000 0.431 292 A N -0.609 122.078 122.820 -0.221 0.000 1.978 292 A HA -0.220 4.100 4.320 0.001 0.000 0.220 292 A C 2.104 179.623 177.584 -0.110 0.000 1.170 292 A CA 1.879 53.838 52.037 -0.129 0.000 0.636 292 A CB -0.767 18.198 19.000 -0.057 0.000 0.810 292 A HN 0.643 nan 8.150 nan 0.000 0.448 293 N N -1.160 117.498 118.700 -0.070 0.000 2.171 293 N HA -0.118 4.623 4.740 0.001 0.000 0.184 293 N C 1.439 176.903 175.510 -0.077 0.000 1.021 293 N CA 1.369 54.366 53.050 -0.089 0.000 0.854 293 N CB -0.447 38.062 38.487 0.037 0.000 0.994 293 N HN 0.548 nan 8.380 nan 0.000 0.426 294 Y N 1.963 122.121 120.300 -0.236 0.000 2.352 294 Y HA -0.001 4.549 4.550 0.001 0.000 0.292 294 Y C 2.190 177.927 175.900 -0.272 0.000 1.136 294 Y CA 0.353 58.306 58.100 -0.246 0.000 1.227 294 Y CB -0.384 38.079 38.460 0.004 0.000 0.991 294 Y HN 0.189 nan 8.280 nan 0.000 0.545 295 E N -0.009 120.133 120.200 -0.097 0.000 2.072 295 E HA -0.180 4.170 4.350 0.001 0.000 0.190 295 E C 2.151 178.658 176.600 -0.154 0.000 0.982 295 E CA 0.869 57.197 56.400 -0.120 0.000 0.803 295 E CB -0.084 29.539 29.700 -0.128 0.000 0.755 295 E HN 0.323 nan 8.360 nan 0.000 0.453 296 K N 1.254 121.529 120.400 -0.208 0.000 2.057 296 K HA -0.154 4.166 4.320 0.001 0.000 0.207 296 K C 2.041 178.442 176.600 -0.332 0.000 1.049 296 K CA 1.152 57.284 56.287 -0.259 0.000 0.931 296 K CB -0.054 32.239 32.500 -0.345 0.000 0.714 296 K HN 0.085 nan 8.250 nan 0.000 0.440 297 I N 0.914 121.195 120.570 -0.482 0.000 2.394 297 I HA -0.192 3.979 4.170 0.001 0.000 0.251 297 I C 2.452 178.334 176.117 -0.390 0.000 1.136 297 I CA 0.840 61.763 61.300 -0.628 0.000 1.425 297 I CB -0.296 37.048 38.000 -1.093 0.000 1.079 297 I HN 0.241 nan 8.210 nan 0.000 0.425 298 A N 0.518 123.188 122.820 -0.250 0.000 1.902 298 A HA -0.197 4.123 4.320 0.001 0.000 0.217 298 A C 2.382 179.966 177.584 -0.000 0.000 1.181 298 A CA 2.399 54.391 52.037 -0.076 0.000 0.623 298 A CB -0.994 18.009 19.000 0.005 0.000 0.818 298 A HN 0.354 nan 8.150 nan 0.000 0.443 299 T N -0.992 113.534 114.554 -0.048 0.000 2.777 299 T HA -0.114 4.236 4.350 0.001 0.000 0.266 299 T C 2.085 176.777 174.700 -0.013 0.000 1.040 299 T CA 1.400 63.491 62.100 -0.014 0.000 1.141 299 T CB -0.196 68.644 68.868 -0.047 0.000 0.868 299 T HN 0.531 nan 8.240 nan 0.000 0.444 300 R N 0.457 120.913 120.500 -0.074 0.000 2.073 300 R HA -0.003 4.338 4.340 0.001 0.000 0.234 300 R C 2.394 178.706 176.300 0.020 0.000 1.134 300 R CA 0.922 56.991 56.100 -0.051 0.000 0.952 300 R CB -0.467 29.760 30.300 -0.123 0.000 0.850 300 R HN 0.242 nan 8.270 nan 0.000 0.433 301 L N 1.010 122.246 121.223 0.021 0.000 2.079 301 L HA -0.153 4.188 4.340 0.001 0.000 0.210 301 L C 1.775 178.740 176.870 0.159 0.000 1.081 301 L CA 1.886 56.783 54.840 0.095 0.000 0.752 301 L CB -0.810 41.202 42.059 -0.078 0.000 0.896 301 L HN 0.236 nan 8.230 nan 0.000 0.433 302 S N -0.297 115.544 115.700 0.236 0.000 2.469 302 S HA -0.110 4.360 4.470 0.001 0.000 0.238 302 S C 1.511 176.191 174.600 0.132 0.000 0.998 302 S CA 0.783 59.150 58.200 0.278 0.000 0.957 302 S CB -0.051 63.270 63.200 0.203 0.000 0.764 302 S HN 0.478 nan 8.310 nan 0.000 0.514 303 E N 0.672 120.913 120.200 0.068 0.000 2.452 303 E HA 0.145 4.496 4.350 0.001 0.000 0.197 303 E C 0.009 176.589 176.600 -0.034 0.000 1.022 303 E CA 0.022 56.431 56.400 0.015 0.000 0.890 303 E CB 0.263 29.963 29.700 -0.001 0.000 0.918 303 E HN 0.235 nan 8.360 nan 0.000 0.496 304 V N 4.576 124.442 119.914 -0.080 0.000 2.485 304 V HA -0.053 4.068 4.120 0.001 0.000 0.287 304 V C 1.056 177.052 176.094 -0.165 0.000 1.022 304 V CA 0.495 62.648 62.300 -0.246 0.000 1.067 304 V CB 0.226 31.683 31.823 -0.610 0.000 0.967 304 V HN 0.304 nan 8.190 nan 0.000 0.479 305 N N 1.936 120.553 118.700 -0.140 0.000 2.143 305 N HA 0.084 4.825 4.740 0.001 0.000 0.229 305 N C -0.202 175.278 175.510 -0.049 0.000 1.294 305 N CA 0.288 53.301 53.050 -0.062 0.000 0.883 305 N CB 1.077 39.548 38.487 -0.027 0.000 1.148 305 N HN 0.662 nan 8.380 nan 0.000 0.511 306 S N -1.141 114.506 115.700 -0.090 0.000 2.565 306 S HA 0.908 5.379 4.470 0.001 0.000 0.269 306 S C -1.223 173.357 174.600 -0.034 0.000 1.153 306 S CA -0.246 57.933 58.200 -0.035 0.000 0.835 306 S CB 1.898 65.084 63.200 -0.024 0.000 1.122 306 S HN 0.654 nan 8.310 nan 0.000 0.462 307 A N 0.738 123.578 122.820 0.035 0.000 2.540 307 A HA 0.908 5.228 4.320 0.001 0.000 0.291 307 A C -3.373 174.253 177.584 0.071 0.000 1.083 307 A CA -1.210 50.860 52.037 0.056 0.000 0.650 307 A CB -0.229 18.879 19.000 0.179 0.000 1.292 307 A HN 0.668 nan 8.150 nan 0.000 0.435 308 P HA 0.268 nan 4.420 nan 0.000 0.272 308 P C -1.833 175.592 177.300 0.207 0.000 1.230 308 P CA -0.996 62.182 63.100 0.131 0.000 0.788 308 P CB 0.328 32.120 31.700 0.153 0.000 0.949 309 P HA -0.190 nan 4.420 nan 0.000 0.218 309 P C 0.587 177.945 177.300 0.097 0.000 1.146 309 P CA 1.565 64.729 63.100 0.107 0.000 0.813 309 P CB 0.170 31.909 31.700 0.065 0.000 0.778 310 E N -1.332 118.924 120.200 0.093 0.000 2.418 310 E HA -0.062 4.288 4.350 0.001 0.000 0.197 310 E C 0.000 176.458 176.600 -0.237 0.000 1.026 310 E CA 0.652 56.989 56.400 -0.105 0.000 0.862 310 E CB -0.728 28.823 29.700 -0.248 0.000 0.799 310 E HN 0.465 nan 8.360 nan 0.000 0.518 311 Y N 0.451 120.773 120.300 0.037 0.000 2.342 311 Y HA 0.281 4.831 4.550 0.001 0.000 0.338 311 Y C -0.212 175.793 175.900 0.176 0.000 0.965 311 Y CA -1.898 56.244 58.100 0.069 0.000 1.159 311 Y CB 0.891 39.250 38.460 -0.168 0.000 1.157 311 Y HN -0.215 nan 8.280 nan 0.000 0.486 312 D N 3.307 123.922 120.400 0.359 0.000 2.339 312 D HA 0.160 4.800 4.640 0.001 0.000 0.256 312 D C 1.011 177.559 176.300 0.414 0.000 1.214 312 D CA 0.221 54.395 54.000 0.291 0.000 0.877 312 D CB 0.711 41.617 40.800 0.177 0.000 1.111 312 D HN 0.570 nan 8.370 nan 0.000 0.478 313 I N 3.288 124.082 120.570 0.373 0.000 2.118 313 I HA -0.308 3.863 4.170 0.001 0.000 0.241 313 I C 1.918 178.304 176.117 0.449 0.000 1.070 313 I CA 0.770 62.352 61.300 0.470 0.000 1.327 313 I CB -0.302 37.872 38.000 0.291 0.000 1.034 313 I HN 0.545 nan 8.210 nan 0.000 0.405 314 N N 0.506 119.380 118.700 0.290 0.000 2.223 314 N HA -0.215 4.526 4.740 0.001 0.000 0.185 314 N C 1.770 177.409 175.510 0.214 0.000 1.016 314 N CA 1.183 54.380 53.050 0.246 0.000 0.863 314 N CB -0.238 38.352 38.487 0.171 0.000 0.983 314 N HN 0.495 nan 8.380 nan 0.000 0.429 315 E N -0.036 120.265 120.200 0.168 0.000 2.051 315 E HA -0.176 4.175 4.350 0.001 0.000 0.192 315 E C 1.326 177.888 176.600 -0.062 0.000 0.991 315 E CA 1.062 57.474 56.400 0.021 0.000 0.799 315 E CB -0.067 29.599 29.700 -0.058 0.000 0.748 315 E HN 0.374 nan 8.360 nan 0.000 0.449 316 Y N 0.719 121.058 120.300 0.064 0.000 2.314 316 Y HA -0.016 4.535 4.550 0.001 0.000 0.293 316 Y C 2.265 178.229 175.900 0.107 0.000 1.129 316 Y CA 0.966 59.004 58.100 -0.102 0.000 1.201 316 Y CB 0.149 38.373 38.460 -0.394 0.000 0.999 316 Y HN -0.052 nan 8.280 nan 0.000 0.541 317 K N -0.006 120.693 120.400 0.499 0.000 2.057 317 K HA -0.174 4.146 4.320 0.001 0.000 0.207 317 K C 1.302 178.089 176.600 0.312 0.000 1.049 317 K CA 1.703 58.300 56.287 0.516 0.000 0.931 317 K CB -0.225 32.558 32.500 0.472 0.000 0.714 317 K HN 0.273 nan 8.250 nan 0.000 0.440 318 D N 0.015 120.559 120.400 0.241 0.000 2.144 318 D HA -0.168 4.473 4.640 0.001 0.000 0.200 318 D C 1.676 178.059 176.300 0.140 0.000 0.978 318 D CA 0.912 55.026 54.000 0.191 0.000 0.833 318 D CB -0.277 40.605 40.800 0.138 0.000 0.961 318 D HN 0.204 nan 8.370 nan 0.000 0.470 319 Y N 0.245 120.515 120.300 -0.051 0.000 2.145 319 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 319 Y C 1.907 177.818 175.900 0.019 0.000 1.145 319 Y CA 1.493 59.515 58.100 -0.130 0.000 1.148 319 Y CB -0.630 37.538 38.460 -0.487 0.000 0.981 319 Y HN -0.063 nan 8.280 nan 0.000 0.507 320 F N 0.472 120.446 119.950 0.040 0.000 2.234 320 F HA -0.189 4.338 4.527 0.001 0.000 0.299 320 F C 2.739 178.565 175.800 0.043 0.000 1.087 320 F CA 1.280 59.308 58.000 0.047 0.000 1.340 320 F CB -0.424 38.803 39.000 0.379 0.000 1.031 320 F HN 0.153 nan 8.300 nan 0.000 0.500 321 Q N -0.001 119.914 119.800 0.191 0.000 2.061 321 Q HA -0.290 4.050 4.340 0.001 0.000 0.204 321 Q C 2.162 178.246 176.000 0.140 0.000 0.984 321 Q CA 2.330 58.223 55.803 0.150 0.000 0.846 321 Q CB -0.486 28.392 28.738 0.233 0.000 0.902 321 Q HN 0.595 nan 8.270 nan 0.000 0.421 322 W N 1.511 122.772 121.300 -0.065 0.000 2.379 322 W HA -0.172 4.489 4.660 0.001 0.000 0.307 322 W C 2.244 178.674 176.519 -0.147 0.000 1.200 322 W CA 1.919 59.203 57.345 -0.101 0.000 1.297 322 W CB -0.262 29.103 29.460 -0.159 0.000 1.140 322 W HN 0.040 nan 8.180 nan 0.000 0.507 323 K N -0.629 119.515 120.400 -0.427 0.000 2.044 323 K HA -0.263 4.058 4.320 0.001 0.000 0.210 323 K C 1.511 177.741 176.600 -0.617 0.000 1.049 323 K CA 1.954 57.802 56.287 -0.732 0.000 0.927 323 K CB -0.820 31.252 32.500 -0.713 0.000 0.713 323 K HN 0.325 nan 8.250 nan 0.000 0.443 324 Y N -0.122 120.062 120.300 -0.193 0.000 2.470 324 Y HA 0.198 4.748 4.550 0.001 0.000 0.284 324 Y C 0.953 176.860 175.900 0.012 0.000 1.188 324 Y CA 0.088 58.068 58.100 -0.199 0.000 1.269 324 Y CB 0.732 38.977 38.460 -0.358 0.000 1.094 324 Y HN 0.330 nan 8.280 nan 0.000 0.518 325 G N 1.542 110.362 108.800 0.033 0.000 2.338 325 G HA2 -0.285 3.676 3.960 0.001 0.000 0.296 325 G HA3 -0.285 3.676 3.960 0.001 0.000 0.296 325 G C -0.293 174.702 174.900 0.159 0.000 1.040 325 G CA -0.005 45.141 45.100 0.078 0.000 1.004 325 G HN 0.321 nan 8.290 nan 0.000 0.509 326 L N -0.408 120.914 121.223 0.165 0.000 2.360 326 L HA 0.594 4.934 4.340 0.001 0.000 0.271 326 L C -0.078 176.931 176.870 0.232 0.000 1.057 326 L CA -1.110 53.857 54.840 0.212 0.000 0.803 326 L CB 1.111 43.319 42.059 0.248 0.000 1.207 326 L HN -0.003 nan 8.230 nan 0.000 0.445 327 D N 1.140 121.670 120.400 0.216 0.000 2.185 327 D HA 0.258 4.898 4.640 0.001 0.000 0.247 327 D C -0.553 175.841 176.300 0.157 0.000 1.027 327 D CA -0.417 53.681 54.000 0.163 0.000 0.861 327 D CB 2.395 43.254 40.800 0.099 0.000 1.202 327 D HN 0.288 nan 8.370 nan 0.000 0.453 328 K N 1.852 122.296 120.400 0.074 0.000 2.234 328 K HA 0.259 4.580 4.320 0.001 0.000 0.277 328 K C -0.096 176.428 176.600 -0.128 0.000 1.038 328 K CA -0.437 55.749 56.287 -0.169 0.000 0.888 328 K CB 0.711 33.107 32.500 -0.173 0.000 1.091 328 K HN 0.308 nan 8.250 nan 0.000 0.467 329 N N 1.325 119.925 118.700 -0.166 0.000 2.327 329 N HA 0.118 4.858 4.740 0.001 0.000 0.257 329 N C -0.275 175.183 175.510 -0.088 0.000 1.281 329 N CA -0.454 52.542 53.050 -0.091 0.000 0.942 329 N CB 0.608 39.052 38.487 -0.071 0.000 1.199 329 N HN 0.585 nan 8.380 nan 0.000 0.532 330 A N 1.211 124.001 122.820 -0.050 0.000 3.074 330 A HA 0.075 4.396 4.320 0.001 0.000 0.251 330 A C -0.052 177.509 177.584 -0.038 0.000 1.695 330 A CA 0.005 52.019 52.037 -0.037 0.000 1.343 330 A CB -0.820 18.168 19.000 -0.020 0.000 1.078 330 A HN 0.803 nan 8.150 nan 0.000 0.644 331 D N -2.475 117.890 120.400 -0.057 0.000 2.599 331 D HA 0.036 4.676 4.640 0.001 0.000 0.472 331 D C 0.768 177.031 176.300 -0.062 0.000 1.161 331 D CA 0.839 54.812 54.000 -0.045 0.000 1.048 331 D CB -0.842 39.938 40.800 -0.034 0.000 1.602 331 D HN 1.140 nan 8.370 nan 0.000 0.380 332 G N 0.984 109.717 108.800 -0.112 0.000 2.195 332 G HA2 -0.264 3.696 3.960 0.001 0.000 0.246 332 G HA3 -0.264 3.696 3.960 0.001 0.000 0.246 332 G C 0.406 175.141 174.900 -0.275 0.000 0.984 332 G CA 0.626 45.631 45.100 -0.158 0.000 0.633 332 G HN 1.146 nan 8.290 nan 0.000 0.525 333 S N -0.433 115.138 115.700 -0.216 0.000 2.632 333 S HA 0.762 5.233 4.470 0.001 0.000 0.267 333 S C -0.232 174.171 174.600 -0.328 0.000 1.276 333 S CA -0.457 57.649 58.200 -0.155 0.000 0.998 333 S CB 1.397 64.572 63.200 -0.041 0.000 0.953 333 S HN 0.497 nan 8.310 nan 0.000 0.547 334 Y N -0.558 119.768 120.300 0.042 0.000 2.509 334 Y HA 0.628 5.179 4.550 0.001 0.000 0.341 334 Y C 0.502 176.418 175.900 0.027 0.000 1.038 334 Y CA -0.691 57.439 58.100 0.050 0.000 1.089 334 Y CB 2.566 41.071 38.460 0.074 0.000 1.241 334 Y HN 0.731 nan 8.280 nan 0.000 0.468 335 T N 1.313 115.980 114.554 0.188 0.000 2.933 335 T HA 0.342 4.692 4.350 0.001 0.000 0.305 335 T C -1.052 173.713 174.700 0.108 0.000 1.092 335 T CA -0.751 61.410 62.100 0.102 0.000 1.008 335 T CB 1.593 70.494 68.868 0.056 0.000 1.102 335 T HN 0.309 nan 8.240 nan 0.000 0.469 336 V N 4.116 124.067 119.914 0.061 0.000 2.529 336 V HA 0.138 4.258 4.120 0.001 0.000 0.292 336 V C 0.746 176.882 176.094 0.070 0.000 1.028 336 V CA -0.396 61.944 62.300 0.067 0.000 1.074 336 V CB 0.308 32.112 31.823 -0.033 0.000 0.958 336 V HN 0.765 nan 8.190 nan 0.000 0.481 337 N N 4.624 123.396 118.700 0.120 0.000 2.408 337 N HA 0.109 4.849 4.740 0.001 0.000 0.257 337 N C 1.016 176.611 175.510 0.143 0.000 1.064 337 N CA -0.063 53.054 53.050 0.113 0.000 0.952 337 N CB 1.065 39.623 38.487 0.117 0.000 1.093 337 N HN 0.700 nan 8.380 nan 0.000 0.490 338 E N 3.154 123.420 120.200 0.111 0.000 2.068 338 E HA -0.296 4.054 4.350 0.001 0.000 0.207 338 E C 1.035 177.755 176.600 0.200 0.000 1.032 338 E CA 1.909 58.398 56.400 0.148 0.000 0.839 338 E CB -0.051 29.711 29.700 0.104 0.000 0.758 338 E HN 0.728 nan 8.360 nan 0.000 0.457 339 N N 0.377 119.160 118.700 0.138 0.000 2.069 339 N HA -0.171 4.569 4.740 0.001 0.000 0.191 339 N C 1.784 177.363 175.510 0.115 0.000 1.031 339 N CA 1.038 54.157 53.050 0.116 0.000 0.852 339 N CB -0.045 38.489 38.487 0.079 0.000 1.018 339 N HN 0.064 nan 8.380 nan 0.000 0.423 340 K N 0.342 120.812 120.400 0.117 0.000 2.057 340 K HA -0.154 4.166 4.320 0.001 0.000 0.207 340 K C 1.827 178.489 176.600 0.103 0.000 1.049 340 K CA 1.050 57.388 56.287 0.084 0.000 0.931 340 K CB -0.273 32.276 32.500 0.083 0.000 0.714 340 K HN 0.139 nan 8.250 nan 0.000 0.440 341 F N 2.782 122.760 119.950 0.047 0.000 2.134 341 F HA -0.205 4.323 4.527 0.001 0.000 0.299 341 F C 1.718 177.552 175.800 0.057 0.000 1.097 341 F CA 1.434 59.460 58.000 0.043 0.000 1.264 341 F CB -0.173 38.824 39.000 -0.005 0.000 1.001 341 F HN 0.034 nan 8.300 nan 0.000 0.479 342 N N 0.706 119.491 118.700 0.141 0.000 2.223 342 N HA -0.159 4.582 4.740 0.001 0.000 0.185 342 N C 1.687 177.217 175.510 0.033 0.000 1.016 342 N CA 1.573 54.700 53.050 0.128 0.000 0.863 342 N CB -0.411 38.191 38.487 0.192 0.000 0.983 342 N HN 0.525 nan 8.380 nan 0.000 0.429 343 E N 0.444 120.638 120.200 -0.011 0.000 2.072 343 E HA -0.029 4.322 4.350 0.001 0.000 0.191 343 E C 1.939 178.457 176.600 -0.137 0.000 0.985 343 E CA 0.598 56.966 56.400 -0.053 0.000 0.801 343 E CB -0.010 29.664 29.700 -0.042 0.000 0.750 343 E HN 0.349 nan 8.360 nan 0.000 0.452 344 I N 0.250 120.698 120.570 -0.203 0.000 2.202 344 I HA -0.262 3.909 4.170 0.001 0.000 0.242 344 I C 2.392 178.291 176.117 -0.363 0.000 1.091 344 I CA 0.979 62.092 61.300 -0.313 0.000 1.368 344 I CB -0.271 37.558 38.000 -0.285 0.000 1.058 344 I HN 0.121 nan 8.210 nan 0.000 0.410 345 Y N 2.021 122.009 120.300 -0.520 0.000 2.165 345 Y HA -0.326 4.224 4.550 0.001 0.000 0.286 345 Y C 2.607 178.392 175.900 -0.191 0.000 1.155 345 Y CA 1.945 59.804 58.100 -0.403 0.000 1.164 345 Y CB -0.221 38.026 38.460 -0.356 0.000 0.978 345 Y HN -0.000 nan 8.280 nan 0.000 0.513 346 K N 0.720 121.044 120.400 -0.128 0.000 2.025 346 K HA -0.206 4.115 4.320 0.001 0.000 0.207 346 K C 2.217 178.659 176.600 -0.263 0.000 1.049 346 K CA 1.870 58.066 56.287 -0.151 0.000 0.933 346 K CB -0.219 32.250 32.500 -0.051 0.000 0.714 346 K HN 0.492 nan 8.250 nan 0.000 0.438 347 K N 0.665 120.895 120.400 -0.282 0.000 2.097 347 K HA -0.125 4.195 4.320 0.001 0.000 0.205 347 K C 2.085 178.464 176.600 -0.368 0.000 1.050 347 K CA 1.259 57.340 56.287 -0.343 0.000 0.938 347 K CB -0.394 31.970 32.500 -0.227 0.000 0.718 347 K HN 0.125 nan 8.250 nan 0.000 0.442 348 L N 0.087 121.050 121.223 -0.432 0.000 2.081 348 L HA -0.180 4.160 4.340 0.001 0.000 0.212 348 L C 1.442 177.997 176.870 -0.525 0.000 1.080 348 L CA 1.399 55.930 54.840 -0.515 0.000 0.754 348 L CB -0.291 41.214 42.059 -0.923 0.000 0.893 348 L HN 0.253 nan 8.230 nan 0.000 0.433 349 Y N -1.814 118.362 120.300 -0.206 0.000 2.555 349 Y HA 0.063 4.613 4.550 0.001 0.000 0.259 349 Y C 2.368 178.159 175.900 -0.181 0.000 1.179 349 Y CA 0.101 58.111 58.100 -0.151 0.000 1.230 349 Y CB -0.323 37.959 38.460 -0.296 0.000 1.146 349 Y HN 0.135 nan 8.280 nan 0.000 0.526 350 S N -0.961 114.574 115.700 -0.276 0.000 2.522 350 S HA 0.015 4.485 4.470 0.001 0.000 0.227 350 S C 0.087 174.418 174.600 -0.449 0.000 0.986 350 S CA 0.096 58.047 58.200 -0.416 0.000 0.929 350 S CB -0.648 62.171 63.200 -0.635 0.000 0.769 350 S HN 0.102 nan 8.310 nan 0.000 0.529 351 F N 3.239 123.171 119.950 -0.030 0.000 2.391 351 F HA 0.577 5.105 4.527 0.001 0.000 0.359 351 F C 0.743 176.516 175.800 -0.046 0.000 1.122 351 F CA -0.604 57.369 58.000 -0.046 0.000 1.120 351 F CB 1.317 40.269 39.000 -0.079 0.000 1.142 351 F HN 0.101 nan 8.300 nan 0.000 0.483 352 T N -1.465 113.142 114.554 0.088 0.000 2.903 352 T HA 0.313 4.664 4.350 0.001 0.000 0.299 352 T C 0.594 175.255 174.700 -0.065 0.000 1.093 352 T CA -0.818 61.276 62.100 -0.009 0.000 1.002 352 T CB 2.001 70.836 68.868 -0.054 0.000 1.127 352 T HN 0.631 nan 8.240 nan 0.000 0.488 353 E N 0.758 120.879 120.200 -0.131 0.000 2.077 353 E HA -0.153 4.198 4.350 0.001 0.000 0.193 353 E C 2.062 178.517 176.600 -0.243 0.000 0.989 353 E CA 1.474 57.789 56.400 -0.142 0.000 0.800 353 E CB -0.137 29.532 29.700 -0.051 0.000 0.746 353 E HN 0.662 nan 8.360 nan 0.000 0.452 354 S N 0.488 115.921 115.700 -0.445 0.000 2.359 354 S HA -0.230 4.240 4.470 0.001 0.000 0.224 354 S C 1.909 176.416 174.600 -0.156 0.000 1.035 354 S CA 1.848 59.828 58.200 -0.367 0.000 1.018 354 S CB -0.474 62.474 63.200 -0.421 0.000 0.876 354 S HN 0.435 nan 8.310 nan 0.000 0.448 355 D N 0.317 120.652 120.400 -0.109 0.000 2.117 355 D HA -0.090 4.550 4.640 0.001 0.000 0.197 355 D C 2.107 178.423 176.300 0.027 0.000 0.987 355 D CA 1.173 55.152 54.000 -0.036 0.000 0.829 355 D CB -0.136 40.647 40.800 -0.028 0.000 0.961 355 D HN 0.458 nan 8.370 nan 0.000 0.460 356 L N 0.756 122.009 121.223 0.051 0.000 2.056 356 L HA -0.128 4.213 4.340 0.001 0.000 0.207 356 L C 2.928 179.921 176.870 0.205 0.000 1.078 356 L CA 1.080 56.024 54.840 0.172 0.000 0.749 356 L CB -0.487 41.631 42.059 0.097 0.000 0.901 356 L HN 0.018 nan 8.230 nan 0.000 0.433 357 A N 0.069 122.923 122.820 0.055 0.000 1.908 357 A HA -0.250 4.070 4.320 0.001 0.000 0.218 357 A C 2.144 179.781 177.584 0.089 0.000 1.181 357 A CA 2.016 54.083 52.037 0.051 0.000 0.627 357 A CB -0.650 18.336 19.000 -0.023 0.000 0.818 357 A HN 0.451 nan 8.150 nan 0.000 0.445 358 N N -0.280 118.450 118.700 0.050 0.000 2.084 358 N HA -0.125 4.616 4.740 0.001 0.000 0.190 358 N C 1.690 177.230 175.510 0.050 0.000 1.030 358 N CA 1.580 54.650 53.050 0.034 0.000 0.849 358 N CB -0.228 38.260 38.487 0.002 0.000 1.012 358 N HN 0.545 nan 8.380 nan 0.000 0.423 359 K N -0.387 120.052 120.400 0.066 0.000 2.147 359 K HA -0.061 4.260 4.320 0.001 0.000 0.205 359 K C 1.253 177.811 176.600 -0.071 0.000 1.049 359 K CA 0.877 57.158 56.287 -0.011 0.000 0.936 359 K CB -0.094 32.386 32.500 -0.034 0.000 0.722 359 K HN 0.122 nan 8.250 nan 0.000 0.446 360 F N 1.165 121.102 119.950 -0.022 0.000 2.765 360 F HA 0.129 4.656 4.527 0.001 0.000 0.302 360 F C -0.089 175.702 175.800 -0.016 0.000 1.111 360 F CA 0.058 58.044 58.000 -0.023 0.000 1.359 360 F CB -0.015 38.971 39.000 -0.024 0.000 1.097 360 F HN -0.174 nan 8.300 nan 0.000 0.577 361 K N 0.549 121.024 120.400 0.125 0.000 3.257 361 K HA -0.157 4.164 4.320 0.001 0.000 0.270 361 K C -0.873 175.785 176.600 0.098 0.000 0.984 361 K CA -0.020 56.313 56.287 0.077 0.000 0.739 361 K CB -1.750 30.776 32.500 0.043 0.000 1.351 361 K HN 0.042 nan 8.250 nan 0.000 0.463 362 V N 0.925 120.904 119.914 0.110 0.000 2.581 362 V HA 0.228 4.348 4.120 0.001 0.000 0.303 362 V C 0.235 176.364 176.094 0.058 0.000 1.041 362 V CA -0.913 61.448 62.300 0.103 0.000 0.907 362 V CB 1.901 33.789 31.823 0.108 0.000 0.994 362 V HN 0.195 nan 8.190 nan 0.000 0.442 363 K N 2.843 123.272 120.400 0.049 0.000 2.412 363 K HA 0.431 4.752 4.320 0.001 0.000 0.281 363 K C -0.754 175.883 176.600 0.062 0.000 1.027 363 K CA 0.282 56.557 56.287 -0.020 0.000 0.989 363 K CB 0.438 32.811 32.500 -0.213 0.000 0.935 363 K HN 0.826 nan 8.250 nan 0.000 0.475 364 C N 5.636 124.912 119.300 -0.039 0.000 3.090 364 C HA 0.541 5.002 4.460 0.001 0.000 0.347 364 C C -0.757 174.093 174.990 -0.233 0.000 1.147 364 C CA -1.008 57.902 59.018 -0.181 0.000 1.305 364 C CB 0.750 28.441 27.740 -0.080 0.000 1.692 364 C HN 1.128 nan 8.230 nan 0.000 0.506 365 R N 3.699 123.937 120.500 -0.436 0.000 2.861 365 R HA 0.105 4.446 4.340 0.001 0.000 0.268 365 R C 0.700 177.043 176.300 0.072 0.000 1.027 365 R CA 0.701 56.689 56.100 -0.186 0.000 1.163 365 R CB 0.337 30.501 30.300 -0.227 0.000 1.060 365 R HN 0.855 nan 8.270 nan 0.000 0.483 366 N N -0.771 117.992 118.700 0.105 0.000 2.333 366 N HA -0.063 4.678 4.740 0.001 0.000 0.178 366 N C -0.214 175.449 175.510 0.255 0.000 1.018 366 N CA 1.099 54.237 53.050 0.147 0.000 0.882 366 N CB 0.206 38.765 38.487 0.119 0.000 0.984 366 N HN 0.769 nan 8.380 nan 0.000 0.434 367 T N -3.635 111.063 114.554 0.240 0.000 2.906 367 T HA 0.152 4.502 4.350 0.001 0.000 0.295 367 T C 0.313 174.838 174.700 -0.292 0.000 1.075 367 T CA -0.858 61.343 62.100 0.168 0.000 1.005 367 T CB 1.663 70.674 68.868 0.238 0.000 1.136 367 T HN 0.039 nan 8.240 nan 0.000 0.498 368 Y N 1.641 121.367 120.300 -0.957 0.000 2.242 368 Y HA 0.152 4.703 4.550 0.001 0.000 0.291 368 Y C 0.392 175.846 175.900 -0.744 0.000 1.137 368 Y CA 0.486 57.694 58.100 -1.487 0.000 1.181 368 Y CB -0.219 37.545 38.460 -1.159 0.000 0.989 368 Y HN 0.627 nan 8.280 nan 0.000 0.527 369 F N 2.547 122.348 119.950 -0.249 0.000 2.390 369 F HA 0.524 5.051 4.527 0.001 0.000 0.361 369 F C -0.273 175.424 175.800 -0.172 0.000 1.124 369 F CA -2.567 55.299 58.000 -0.223 0.000 1.149 369 F CB -0.744 38.267 39.000 0.017 0.000 1.160 369 F HN 0.026 nan 8.300 nan 0.000 0.501 370 I N -0.653 119.919 120.570 0.002 0.000 3.334 370 I HA 0.639 4.809 4.170 0.001 0.000 0.316 370 I C -1.200 174.889 176.117 -0.047 0.000 1.251 370 I CA -1.385 59.922 61.300 0.011 0.000 0.929 370 I CB 2.258 40.269 38.000 0.017 0.000 1.317 370 I HN 0.087 nan 8.210 nan 0.000 0.479 371 K N 1.401 121.769 120.400 -0.054 0.000 2.095 371 K HA 0.597 4.917 4.320 0.001 0.000 0.252 371 K C -1.419 175.124 176.600 -0.095 0.000 0.977 371 K CA -0.392 55.778 56.287 -0.196 0.000 0.900 371 K CB 1.654 34.072 32.500 -0.136 0.000 1.060 371 K HN 0.750 nan 8.250 nan 0.000 0.449 372 Y N -2.410 117.828 120.300 -0.103 0.000 2.638 372 Y HA 0.541 5.091 4.550 0.001 0.000 0.335 372 Y C -1.046 174.750 175.900 -0.175 0.000 1.155 372 Y CA -1.307 56.717 58.100 -0.126 0.000 1.046 372 Y CB 1.573 39.888 38.460 -0.241 0.000 1.303 372 Y HN 0.588 nan 8.280 nan 0.000 0.460 373 E N 2.201 122.432 120.200 0.051 0.000 2.528 373 E HA 0.400 4.750 4.350 0.001 0.000 0.277 373 E C -1.514 175.084 176.600 -0.003 0.000 0.980 373 E CA -0.623 55.798 56.400 0.034 0.000 0.796 373 E CB 0.615 30.346 29.700 0.051 0.000 1.427 373 E HN 0.527 nan 8.360 nan 0.000 0.394 374 F N 2.136 122.064 119.950 -0.038 0.000 2.604 374 F HA -0.093 4.435 4.527 0.001 0.000 0.326 374 F C 0.540 176.278 175.800 -0.104 0.000 1.070 374 F CA 0.711 58.579 58.000 -0.220 0.000 1.303 374 F CB 0.193 38.676 39.000 -0.863 0.000 0.974 374 F HN 0.365 nan 8.300 nan 0.000 0.636 375 L N 1.221 122.530 121.223 0.144 0.000 2.482 375 L HA 0.301 4.642 4.340 0.001 0.000 0.263 375 L C -0.500 176.463 176.870 0.155 0.000 0.957 375 L CA -1.461 53.452 54.840 0.121 0.000 0.836 375 L CB 2.300 44.356 42.059 -0.004 0.000 1.324 375 L HN 0.482 nan 8.230 nan 0.000 0.406 376 K N 1.675 122.141 120.400 0.111 0.000 2.448 376 K HA 0.245 4.565 4.320 0.001 0.000 0.278 376 K C -0.919 175.568 176.600 -0.188 0.000 1.009 376 K CA 0.006 56.154 56.287 -0.231 0.000 0.995 376 K CB 0.796 33.182 32.500 -0.190 0.000 0.917 376 K HN 0.278 nan 8.250 nan 0.000 0.481 377 V N 7.748 127.508 119.914 -0.256 0.000 2.509 377 V HA 0.330 4.450 4.120 0.001 0.000 0.284 377 V C -1.665 174.377 176.094 -0.087 0.000 1.047 377 V CA -1.560 60.670 62.300 -0.117 0.000 0.952 377 V CB 0.932 32.705 31.823 -0.084 0.000 0.988 377 V HN 0.951 nan 8.190 nan 0.000 0.469 378 P HA 0.053 nan 4.420 nan 0.000 0.274 378 P C -0.415 176.895 177.300 0.017 0.000 1.260 378 P CA -0.598 62.510 63.100 0.014 0.000 0.793 378 P CB 0.469 32.209 31.700 0.066 0.000 1.048 379 N N 0.686 119.399 118.700 0.021 0.000 2.412 379 N HA -0.014 4.726 4.740 0.001 0.000 0.279 379 N C 1.132 176.650 175.510 0.013 0.000 1.287 379 N CA 0.266 53.324 53.050 0.013 0.000 0.948 379 N CB -0.618 37.884 38.487 0.024 0.000 1.255 379 N HN 0.297 nan 8.380 nan 0.000 0.485 380 L N 3.277 124.468 121.223 -0.054 0.000 2.275 380 L HA -0.122 4.218 4.340 0.001 0.000 0.215 380 L C 1.913 178.785 176.870 0.005 0.000 1.119 380 L CA 0.697 55.446 54.840 -0.152 0.000 0.790 380 L CB -0.124 41.724 42.059 -0.353 0.000 0.919 380 L HN 0.545 nan 8.230 nan 0.000 0.443 381 L N -0.939 120.297 121.223 0.021 0.000 2.291 381 L HA -0.066 4.274 4.340 0.001 0.000 0.214 381 L C 0.985 177.889 176.870 0.056 0.000 1.120 381 L CA 0.350 55.218 54.840 0.045 0.000 0.799 381 L CB -0.299 41.779 42.059 0.033 0.000 0.925 381 L HN 0.213 nan 8.230 nan 0.000 0.446 382 D N 0.793 121.228 120.400 0.058 0.000 2.338 382 D HA -0.051 4.589 4.640 0.001 0.000 0.255 382 D C 0.246 176.593 176.300 0.078 0.000 1.237 382 D CA 0.006 54.042 54.000 0.060 0.000 0.883 382 D CB 1.109 41.944 40.800 0.057 0.000 1.087 382 D HN 0.054 nan 8.370 nan 0.000 0.485 383 D N 2.592 123.027 120.400 0.059 0.000 2.378 383 D HA -0.140 4.501 4.640 0.001 0.000 0.222 383 D C 1.190 177.521 176.300 0.053 0.000 0.980 383 D CA 0.506 54.537 54.000 0.052 0.000 0.907 383 D CB 0.155 40.972 40.800 0.028 0.000 0.899 383 D HN 0.559 nan 8.370 nan 0.000 0.527 384 D N -0.591 119.845 120.400 0.060 0.000 2.317 384 D HA 0.002 4.643 4.640 0.001 0.000 0.211 384 D C 1.679 178.031 176.300 0.088 0.000 0.966 384 D CA 0.659 54.694 54.000 0.059 0.000 0.876 384 D CB 0.260 41.090 40.800 0.049 0.000 0.927 384 D HN 0.185 nan 8.370 nan 0.000 0.519 385 I N -1.855 118.789 120.570 0.123 0.000 3.971 385 I HA 0.155 4.326 4.170 0.001 0.000 0.303 385 I C -0.429 175.856 176.117 0.280 0.000 1.233 385 I CA -0.222 61.199 61.300 0.201 0.000 1.346 385 I CB 0.655 38.783 38.000 0.213 0.000 1.273 385 I HN -0.127 nan 8.210 nan 0.000 0.448 386 Y N 1.928 122.229 120.300 0.001 0.000 2.433 386 Y HA 0.437 4.988 4.550 0.001 0.000 0.337 386 Y C -0.357 175.484 175.900 -0.098 0.000 1.026 386 Y CA -0.944 57.074 58.100 -0.136 0.000 1.037 386 Y CB 1.610 39.876 38.460 -0.324 0.000 1.245 386 Y HN -0.010 nan 8.280 nan 0.000 0.443 387 T N 1.047 115.369 114.554 -0.387 0.000 2.924 387 T HA 0.415 4.766 4.350 0.001 0.000 0.291 387 T C 0.507 174.967 174.700 -0.401 0.000 1.045 387 T CA -0.619 61.325 62.100 -0.261 0.000 1.015 387 T CB 1.395 70.173 68.868 -0.149 0.000 1.103 387 T HN 0.414 nan 8.240 nan 0.000 0.496 388 V N 1.709 121.512 119.914 -0.185 0.000 2.255 388 V HA -0.180 3.941 4.120 0.001 0.000 0.247 388 V C 3.031 179.051 176.094 -0.124 0.000 1.051 388 V CA 2.748 64.971 62.300 -0.129 0.000 1.018 388 V CB -1.027 30.771 31.823 -0.042 0.000 0.641 388 V HN 1.098 nan 8.190 nan 0.000 0.445 389 S N -0.899 114.740 115.700 -0.102 0.000 2.461 389 S HA -0.040 4.431 4.470 0.001 0.000 0.228 389 S C 1.519 176.072 174.600 -0.077 0.000 1.005 389 S CA 1.075 59.235 58.200 -0.068 0.000 0.942 389 S CB -0.119 63.046 63.200 -0.057 0.000 0.776 389 S HN 0.753 nan 8.310 nan 0.000 0.514 390 E N 0.506 120.620 120.200 -0.143 0.000 2.572 390 E HA 0.340 4.690 4.350 0.001 0.000 0.220 390 E C 1.278 177.752 176.600 -0.211 0.000 0.945 390 E CA 0.073 56.401 56.400 -0.119 0.000 1.070 390 E CB 0.828 30.482 29.700 -0.076 0.000 1.090 390 E HN 0.538 nan 8.360 nan 0.000 0.506 391 G N 1.848 110.329 108.800 -0.531 0.000 2.583 391 G HA2 -0.376 3.585 3.960 0.001 0.000 0.292 391 G HA3 -0.376 3.585 3.960 0.001 0.000 0.292 391 G C 0.461 175.032 174.900 -0.549 0.000 1.203 391 G CA 0.503 44.989 45.100 -1.024 0.000 0.987 391 G HN 0.208 nan 8.290 nan 0.000 0.554 392 F N 1.862 121.831 119.950 0.031 0.000 2.456 392 F HA 0.172 4.700 4.527 0.001 0.000 0.298 392 F C 2.009 177.844 175.800 0.059 0.000 1.104 392 F CA 1.059 59.143 58.000 0.140 0.000 1.435 392 F CB -0.063 39.048 39.000 0.186 0.000 1.078 392 F HN 0.161 nan 8.300 nan 0.000 0.546 393 N N 1.748 120.568 118.700 0.200 0.000 3.303 393 N HA 0.139 4.880 4.740 0.001 0.000 0.304 393 N C -0.188 175.361 175.510 0.064 0.000 1.302 393 N CA 0.167 53.295 53.050 0.129 0.000 1.213 393 N CB -0.215 38.343 38.487 0.118 0.000 1.481 393 N HN 0.190 nan 8.380 nan 0.000 0.546 394 I N 0.094 120.700 120.570 0.061 0.000 2.588 394 I HA 0.068 4.239 4.170 0.001 0.000 0.283 394 I C 1.661 177.796 176.117 0.030 0.000 1.119 394 I CA 0.207 61.524 61.300 0.028 0.000 1.419 394 I CB 0.373 38.392 38.000 0.032 0.000 1.394 394 I HN 0.377 nan 8.210 nan 0.000 0.562 395 G N 5.404 114.214 108.800 0.016 0.000 2.651 395 G HA2 -0.423 3.538 3.960 0.001 0.000 0.315 395 G HA3 -0.423 3.538 3.960 0.001 0.000 0.315 395 G C 0.946 175.860 174.900 0.022 0.000 1.258 395 G CA 0.731 45.840 45.100 0.016 0.000 1.002 395 G HN 0.797 nan 8.290 nan 0.000 0.551 396 N N 0.589 119.303 118.700 0.023 0.000 2.520 396 N HA 0.023 4.763 4.740 0.001 0.000 0.185 396 N C 2.398 177.930 175.510 0.036 0.000 1.068 396 N CA 1.051 54.117 53.050 0.025 0.000 0.911 396 N CB -0.198 38.302 38.487 0.021 0.000 0.961 396 N HN 0.563 nan 8.380 nan 0.000 0.446 397 L N 0.431 121.681 121.223 0.044 0.000 2.456 397 L HA -0.070 4.270 4.340 0.001 0.000 0.224 397 L C 2.439 179.353 176.870 0.073 0.000 1.148 397 L CA 0.494 55.370 54.840 0.061 0.000 0.825 397 L CB -0.293 41.810 42.059 0.075 0.000 0.937 397 L HN 0.156 nan 8.230 nan 0.000 0.450 398 A N -0.365 122.491 122.820 0.059 0.000 1.930 398 A HA -0.032 4.289 4.320 0.001 0.000 0.217 398 A C 1.229 178.849 177.584 0.060 0.000 1.175 398 A CA 0.319 52.391 52.037 0.059 0.000 0.627 398 A CB -0.444 18.579 19.000 0.039 0.000 0.815 398 A HN 0.108 nan 8.150 nan 0.000 0.443 399 V N 2.195 122.140 119.914 0.051 0.000 2.509 399 V HA -0.027 4.093 4.120 0.001 0.000 0.297 399 V C 0.497 176.634 176.094 0.071 0.000 1.014 399 V CA 0.718 63.048 62.300 0.050 0.000 1.127 399 V CB -0.598 31.249 31.823 0.040 0.000 0.925 399 V HN 0.723 nan 8.190 nan 0.000 0.480 400 N N 3.835 122.579 118.700 0.074 0.000 2.753 400 N HA -0.218 4.523 4.740 0.001 0.000 0.251 400 N C 0.510 176.114 175.510 0.155 0.000 1.097 400 N CA 1.078 54.191 53.050 0.104 0.000 0.786 400 N CB -1.033 37.521 38.487 0.112 0.000 1.137 400 N HN 0.942 nan 8.380 nan 0.000 0.566 401 N N -0.960 117.816 118.700 0.127 0.000 2.721 401 N HA -0.247 4.493 4.740 0.001 0.000 0.249 401 N C 1.107 176.767 175.510 0.251 0.000 1.072 401 N CA 1.184 54.332 53.050 0.163 0.000 0.710 401 N CB -0.768 37.781 38.487 0.102 0.000 0.993 401 N HN 0.626 nan 8.380 nan 0.000 0.547 402 R N 0.744 121.348 120.500 0.173 0.000 2.159 402 R HA -0.105 4.235 4.340 0.001 0.000 0.237 402 R C 2.176 178.528 176.300 0.087 0.000 1.131 402 R CA 1.764 57.934 56.100 0.116 0.000 0.982 402 R CB -0.473 29.865 30.300 0.062 0.000 0.868 402 R HN 0.366 nan 8.270 nan 0.000 0.453 403 G N 0.098 108.969 108.800 0.119 0.000 2.462 403 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 403 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 403 G C 1.121 176.067 174.900 0.077 0.000 1.121 403 G CA 0.480 45.655 45.100 0.126 0.000 0.758 403 G HN 0.441 nan 8.290 nan 0.000 0.559 404 Q N -0.318 119.563 119.800 0.135 0.000 2.384 404 Q HA 0.187 4.528 4.340 0.001 0.000 0.207 404 Q C 0.992 176.998 176.000 0.009 0.000 0.904 404 Q CA -0.270 55.578 55.803 0.076 0.000 0.933 404 Q CB 0.499 29.399 28.738 0.270 0.000 1.077 404 Q HN 0.319 nan 8.270 nan 0.000 0.522 405 S N 0.520 116.175 115.700 -0.076 0.000 2.498 405 S HA 0.118 4.588 4.470 0.001 0.000 0.281 405 S C 1.136 175.528 174.600 -0.346 0.000 1.265 405 S CA -0.294 57.622 58.200 -0.473 0.000 1.071 405 S CB 0.282 63.222 63.200 -0.433 0.000 0.894 405 S HN 0.234 nan 8.310 nan 0.000 0.491 406 I N 4.436 124.773 120.570 -0.389 0.000 2.315 406 I HA -0.118 4.053 4.170 0.001 0.000 0.248 406 I C 2.096 178.086 176.117 -0.211 0.000 1.117 406 I CA 0.944 62.080 61.300 -0.273 0.000 1.404 406 I CB -0.130 37.719 38.000 -0.252 0.000 1.071 406 I HN 0.489 nan 8.210 nan 0.000 0.419 407 K N 0.562 120.826 120.400 -0.225 0.000 2.098 407 K HA 0.187 4.508 4.320 0.001 0.000 0.203 407 K C 0.660 177.180 176.600 -0.133 0.000 1.051 407 K CA 0.694 56.885 56.287 -0.160 0.000 0.957 407 K CB -0.274 32.132 32.500 -0.157 0.000 0.738 407 K HN 0.135 nan 8.250 nan 0.000 0.447 408 L N 0.785 121.917 121.223 -0.153 0.000 2.439 408 L HA 0.182 4.522 4.340 0.001 0.000 0.259 408 L C 0.226 177.040 176.870 -0.094 0.000 1.129 408 L CA -0.563 54.214 54.840 -0.104 0.000 0.803 408 L CB 0.322 42.322 42.059 -0.097 0.000 1.161 408 L HN 0.474 nan 8.230 nan 0.000 0.462 409 N N 1.223 119.890 118.700 -0.055 0.000 2.537 409 N HA -0.102 4.639 4.740 0.001 0.000 0.286 409 N C -1.904 173.571 175.510 -0.058 0.000 1.245 409 N CA -0.155 52.870 53.050 -0.041 0.000 0.704 409 N CB 0.221 38.686 38.487 -0.037 0.000 0.910 409 N HN 0.484 nan 8.380 nan 0.000 0.542 410 P HA -0.185 nan 4.420 nan 0.000 0.225 410 P C 0.692 177.970 177.300 -0.037 0.000 1.148 410 P CA 1.068 64.141 63.100 -0.044 0.000 0.779 410 P CB 0.131 31.813 31.700 -0.029 0.000 0.780 411 K N -0.120 120.268 120.400 -0.020 0.000 2.218 411 K HA -0.108 4.212 4.320 0.001 0.000 0.205 411 K C 2.144 178.731 176.600 -0.021 0.000 1.046 411 K CA 1.096 57.383 56.287 0.000 0.000 0.933 411 K CB -0.487 32.038 32.500 0.040 0.000 0.728 411 K HN 0.250 nan 8.250 nan 0.000 0.454 412 I N 0.734 121.258 120.570 -0.076 0.000 2.493 412 I HA -0.144 4.026 4.170 0.001 0.000 0.254 412 I C 0.581 176.640 176.117 -0.097 0.000 1.160 412 I CA 0.664 61.883 61.300 -0.134 0.000 1.445 412 I CB -0.176 37.683 38.000 -0.236 0.000 1.086 412 I HN 0.192 nan 8.210 nan 0.000 0.433 413 I N -0.919 119.607 120.570 -0.074 0.000 8.673 413 I HA -0.266 3.904 4.170 0.001 0.000 0.310 413 I C 0.073 176.151 176.117 -0.065 0.000 1.891 413 I CA -0.427 60.839 61.300 -0.056 0.000 2.022 413 I CB -0.353 37.621 38.000 -0.044 0.000 3.871 413 I HN 0.058 nan 8.210 nan 0.000 0.195 414 D N 1.149 121.520 120.400 -0.048 0.000 1.622 414 D HA 0.228 4.869 4.640 0.001 0.000 0.257 414 D C 0.475 176.745 176.300 -0.051 0.000 1.086 414 D CA 1.390 55.361 54.000 -0.048 0.000 0.948 414 D CB 0.050 40.832 40.800 -0.031 0.000 1.485 414 D HN 0.608 nan 8.370 nan 0.000 0.478 415 S N 0.000 115.680 115.700 -0.033 0.000 2.498 415 S HA 0.000 4.470 4.470 0.001 0.000 0.327 415 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 415 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 415 S HN 0.000 nan 8.310 nan 0.000 0.517