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 2z3l_1_B DATA FIRST_RESID 2 DATA SEQUENCE RLVQLSRHSI AFPSPEGALR EPNGLLALGG DLSPARLLMA YQRGIFPWFS DATA SEQUENCE PGDPILWWSP DPRAVLWPES LHISRSMKRF HKRSPYRVTM NYAFGQVIEG DATA SEQUENCE CASDREXXTW ITRGVVEAYH RLHELGHAHS IEVWREDELV GGMYGVAQGT DATA SEQUENCE LFCGESMFSR MENASKTALL VFCEEFIGHG GKLIDCQVLN DHTASLGACE DATA SEQUENCE IPRRDYLNYL NQMRLGRLPN NFWVPRCLFS P 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.285 176.300 -0.026 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.018 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 3 L N 3.792 124.995 121.223 -0.033 0.000 2.623 3 L HA 0.152 4.493 4.340 0.001 0.000 0.281 3 L C -0.193 176.651 176.870 -0.044 0.000 1.150 3 L CA 0.052 54.863 54.840 -0.047 0.000 0.965 3 L CB 0.569 42.593 42.059 -0.059 0.000 1.303 3 L HN -0.105 nan 8.230 nan 0.000 0.467 4 V N 4.277 124.167 119.914 -0.041 0.000 2.637 4 V HA 0.026 4.146 4.120 0.001 0.000 0.296 4 V C 0.309 176.373 176.094 -0.050 0.000 1.046 4 V CA -0.318 61.954 62.300 -0.047 0.000 1.066 4 V CB 1.484 33.276 31.823 -0.052 0.000 0.968 4 V HN 0.694 nan 8.190 nan 0.000 0.483 5 Q N 4.004 123.770 119.800 -0.057 0.000 2.257 5 Q HA 0.558 4.899 4.340 0.001 0.000 0.255 5 Q C -0.990 174.964 176.000 -0.077 0.000 0.920 5 Q CA -0.178 55.593 55.803 -0.053 0.000 0.927 5 Q CB 1.249 29.958 28.738 -0.049 0.000 1.229 5 Q HN 0.670 nan 8.270 nan 0.000 0.433 6 L N 2.192 123.370 121.223 -0.076 0.000 2.416 6 L HA 0.725 5.066 4.340 0.001 0.000 0.262 6 L C 0.052 176.879 176.870 -0.071 0.000 1.093 6 L CA -0.702 54.062 54.840 -0.126 0.000 0.801 6 L CB 1.526 43.475 42.059 -0.184 0.000 1.191 6 L HN 0.907 nan 8.230 nan 0.000 0.459 7 S N -0.828 114.830 115.700 -0.070 0.000 2.625 7 S HA 0.375 4.846 4.470 0.001 0.000 0.271 7 S C 0.155 174.760 174.600 0.008 0.000 1.161 7 S CA -0.959 57.258 58.200 0.027 0.000 0.820 7 S CB 1.752 65.028 63.200 0.127 0.000 1.137 7 S HN 0.718 nan 8.310 nan 0.000 0.470 8 R N -0.208 120.302 120.500 0.017 0.000 2.235 8 R HA 0.065 4.405 4.340 0.001 0.000 0.213 8 R C 0.999 177.208 176.300 -0.152 0.000 1.059 8 R CA 1.415 57.454 56.100 -0.101 0.000 0.997 8 R CB -0.992 29.214 30.300 -0.158 0.000 0.884 8 R HN 0.763 nan 8.270 nan 0.000 0.462 9 H N 0.180 119.200 119.070 -0.083 0.000 2.456 9 H HA 0.092 4.648 4.556 0.001 0.000 0.296 9 H C 0.285 175.554 175.328 -0.098 0.000 1.079 9 H CA 1.338 57.339 56.048 -0.079 0.000 1.322 9 H CB 0.162 29.881 29.762 -0.071 0.000 1.388 9 H HN 0.207 nan 8.280 nan 0.000 0.538 10 S N -0.909 114.777 115.700 -0.024 0.000 2.541 10 S HA 0.336 4.806 4.470 0.001 0.000 0.280 10 S C 0.007 174.480 174.600 -0.210 0.000 1.112 10 S CA -0.733 57.403 58.200 -0.106 0.000 0.925 10 S CB 0.956 64.087 63.200 -0.116 0.000 1.067 10 S HN 0.069 nan 8.310 nan 0.000 0.479 11 I N 3.432 123.877 120.570 -0.209 0.000 3.928 11 I HA 0.444 4.615 4.170 0.001 0.000 0.335 11 I C 0.955 176.841 176.117 -0.386 0.000 1.325 11 I CA 0.028 61.162 61.300 -0.276 0.000 1.107 11 I CB -0.280 37.640 38.000 -0.133 0.000 1.014 11 I HN 0.725 nan 8.210 nan 0.000 0.400 12 A N -0.048 122.563 122.820 -0.348 0.000 2.340 12 A HA 0.580 4.900 4.320 0.001 0.000 0.268 12 A C -0.747 176.529 177.584 -0.513 0.000 1.100 12 A CA -0.007 51.863 52.037 -0.279 0.000 0.803 12 A CB 0.097 19.009 19.000 -0.146 0.000 1.043 12 A HN 0.157 nan 8.150 nan 0.000 0.488 13 F N 1.285 121.138 119.950 -0.161 0.000 2.561 13 F HA 0.550 5.078 4.527 0.001 0.000 0.321 13 F C -1.581 174.146 175.800 -0.121 0.000 1.065 13 F CA -1.685 56.201 58.000 -0.190 0.000 0.934 13 F CB 1.747 40.613 39.000 -0.223 0.000 1.215 13 F HN 0.445 nan 8.300 nan 0.000 0.471 14 P HA 0.093 nan 4.420 nan 0.000 0.274 14 P C -0.599 176.732 177.300 0.050 0.000 1.256 14 P CA -0.398 62.723 63.100 0.035 0.000 0.795 14 P CB 1.090 32.795 31.700 0.009 0.000 1.038 15 S N 0.722 116.440 115.700 0.030 0.000 2.549 15 S HA 0.113 4.583 4.470 0.001 0.000 0.283 15 S C -1.395 173.222 174.600 0.028 0.000 1.320 15 S CA -1.019 57.200 58.200 0.031 0.000 1.058 15 S CB -0.270 62.945 63.200 0.025 0.000 0.882 15 S HN 0.215 nan 8.310 nan 0.000 0.498 16 P HA -0.094 nan 4.420 nan 0.000 0.217 16 P C 0.871 178.197 177.300 0.043 0.000 1.148 16 P CA 0.920 64.040 63.100 0.035 0.000 0.828 16 P CB 0.103 31.835 31.700 0.054 0.000 0.783 17 E N -1.103 119.122 120.200 0.041 0.000 2.515 17 E HA -0.009 4.341 4.350 0.001 0.000 0.201 17 E C 1.864 178.483 176.600 0.032 0.000 1.071 17 E CA 0.915 57.339 56.400 0.040 0.000 0.880 17 E CB -0.886 28.835 29.700 0.036 0.000 0.828 17 E HN 0.320 nan 8.360 nan 0.000 0.540 18 G N 0.437 109.252 108.800 0.025 0.000 3.126 18 G HA2 0.258 4.219 3.960 0.001 0.000 0.224 18 G HA3 0.258 4.219 3.960 0.001 0.000 0.224 18 G C 0.715 175.624 174.900 0.015 0.000 1.142 18 G CA 0.284 45.394 45.100 0.017 0.000 0.759 18 G HN 0.280 nan 8.290 nan 0.000 0.550 19 A N 0.306 123.139 122.820 0.022 0.000 2.507 19 A HA 0.471 4.792 4.320 0.001 0.000 0.235 19 A C 0.511 178.114 177.584 0.032 0.000 1.070 19 A CA -0.068 51.983 52.037 0.022 0.000 0.768 19 A CB 0.199 19.226 19.000 0.045 0.000 1.011 19 A HN 0.302 nan 8.150 nan 0.000 0.502 20 L N 1.689 122.928 121.223 0.026 0.000 2.452 20 L HA 0.191 4.532 4.340 0.001 0.000 0.267 20 L C 1.678 178.593 176.870 0.075 0.000 1.188 20 L CA -0.530 54.333 54.840 0.039 0.000 0.821 20 L CB 0.273 42.347 42.059 0.026 0.000 1.102 20 L HN 0.826 nan 8.230 nan 0.000 0.470 21 R N 0.732 121.273 120.500 0.069 0.000 2.119 21 R HA 0.091 4.432 4.340 0.001 0.000 0.222 21 R C -0.293 176.067 176.300 0.099 0.000 1.088 21 R CA 0.773 56.921 56.100 0.079 0.000 0.984 21 R CB 0.194 30.530 30.300 0.060 0.000 0.884 21 R HN 0.589 nan 8.270 nan 0.000 0.447 22 E N 0.903 121.160 120.200 0.095 0.000 2.307 22 E HA 0.247 4.598 4.350 0.001 0.000 0.280 22 E C -2.439 174.227 176.600 0.109 0.000 0.900 22 E CA -1.690 54.776 56.400 0.110 0.000 0.790 22 E CB 2.308 32.056 29.700 0.080 0.000 1.261 22 E HN 0.056 nan 8.360 nan 0.000 0.405 23 P HA 0.026 nan 4.420 nan 0.000 0.266 23 P C 0.071 177.563 177.300 0.320 0.000 1.195 23 P CA -0.287 62.973 63.100 0.267 0.000 0.768 23 P CB 0.682 32.633 31.700 0.419 0.000 0.838 24 N N 1.416 120.285 118.700 0.282 0.000 2.417 24 N HA 0.041 4.781 4.740 0.001 0.000 0.272 24 N C 1.477 177.225 175.510 0.396 0.000 1.304 24 N CA 1.650 54.856 53.050 0.260 0.000 0.906 24 N CB -0.249 38.345 38.487 0.179 0.000 1.135 24 N HN 0.781 nan 8.380 nan 0.000 0.483 25 G N 2.995 111.976 108.800 0.303 0.000 2.179 25 G HA2 -0.266 3.694 3.960 0.001 0.000 0.260 25 G HA3 -0.266 3.694 3.960 0.001 0.000 0.260 25 G C 0.386 175.443 174.900 0.261 0.000 0.977 25 G CA -0.116 45.163 45.100 0.298 0.000 0.641 25 G HN 0.587 nan 8.290 nan 0.000 0.533 26 L N 0.418 121.729 121.223 0.146 0.000 2.584 26 L HA 0.273 4.614 4.340 0.001 0.000 0.272 26 L C 1.630 178.348 176.870 -0.252 0.000 1.195 26 L CA 0.017 54.572 54.840 -0.474 0.000 0.920 26 L CB 0.744 42.470 42.059 -0.555 0.000 1.173 26 L HN 0.267 nan 8.230 nan 0.000 0.489 27 L N 5.383 126.445 121.223 -0.269 0.000 2.445 27 L HA 0.519 4.860 4.340 0.001 0.000 0.207 27 L C 0.397 177.228 176.870 -0.066 0.000 1.053 27 L CA 1.157 55.934 54.840 -0.104 0.000 0.841 27 L CB 0.343 42.376 42.059 -0.043 0.000 1.074 27 L HN 0.690 nan 8.230 nan 0.000 0.479 28 A N -1.132 121.669 122.820 -0.031 0.000 2.564 28 A HA 0.679 5.000 4.320 0.001 0.000 0.291 28 A C -1.785 175.891 177.584 0.153 0.000 1.102 28 A CA -0.221 51.839 52.037 0.039 0.000 0.660 28 A CB 0.791 19.820 19.000 0.048 0.000 1.283 28 A HN 0.211 nan 8.150 nan 0.000 0.430 29 L N -2.637 118.668 121.223 0.137 0.000 2.403 29 L HA 0.992 5.332 4.340 0.001 0.000 0.253 29 L C 0.479 177.440 176.870 0.151 0.000 1.045 29 L CA -0.403 54.526 54.840 0.149 0.000 0.845 29 L CB 1.359 43.408 42.059 -0.016 0.000 1.447 29 L HN 2.548 nan 8.230 nan 0.000 0.411 30 G N -0.698 108.169 108.800 0.111 0.000 2.584 30 G HA2 0.362 4.322 3.960 0.001 0.000 0.229 30 G HA3 0.362 4.322 3.960 0.001 0.000 0.229 30 G C 0.340 175.362 174.900 0.202 0.000 1.320 30 G CA -0.033 45.115 45.100 0.079 0.000 0.891 30 G HN 2.714 nan 8.290 nan 0.000 0.573 31 G N -0.808 108.048 108.800 0.094 0.000 2.512 31 G HA2 0.452 4.413 3.960 0.001 0.000 0.240 31 G HA3 0.452 4.413 3.960 0.001 0.000 0.240 31 G C -0.240 174.740 174.900 0.134 0.000 1.246 31 G CA 1.208 46.363 45.100 0.092 0.000 0.919 31 G HN 2.994 nan 8.290 nan 0.000 0.577 32 D N -2.207 118.322 120.400 0.215 0.000 2.692 32 D HA 0.539 5.179 4.640 0.001 0.000 0.303 32 D C 0.235 176.722 176.300 0.311 0.000 1.278 32 D CA -0.756 53.354 54.000 0.182 0.000 0.852 32 D CB 0.317 41.172 40.800 0.093 0.000 1.375 32 D HN 0.715 nan 8.370 nan 0.000 0.453 33 L N 0.756 122.118 121.223 0.233 0.000 2.984 33 L HA 0.307 4.647 4.340 0.001 0.000 0.246 33 L C 0.496 177.466 176.870 0.167 0.000 1.268 33 L CA -0.523 54.477 54.840 0.267 0.000 1.054 33 L CB -0.346 41.854 42.059 0.234 0.000 1.393 33 L HN 0.507 nan 8.230 nan 0.000 0.532 34 S N -1.098 114.683 115.700 0.137 0.000 2.573 34 S HA 0.161 4.631 4.470 0.001 0.000 0.277 34 S C -1.585 173.050 174.600 0.058 0.000 1.346 34 S CA -0.886 57.357 58.200 0.071 0.000 1.034 34 S CB 0.955 64.181 63.200 0.043 0.000 0.879 34 S HN -0.015 nan 8.310 nan 0.000 0.528 35 P HA -0.143 nan 4.420 nan 0.000 0.215 35 P C 1.708 178.999 177.300 -0.015 0.000 1.157 35 P CA 2.199 65.285 63.100 -0.025 0.000 0.874 35 P CB -0.271 31.410 31.700 -0.032 0.000 0.790 36 A N -0.299 122.520 122.820 -0.002 0.000 1.883 36 A HA -0.254 4.067 4.320 0.001 0.000 0.217 36 A C 2.420 180.029 177.584 0.042 0.000 1.186 36 A CA 2.076 54.114 52.037 0.003 0.000 0.624 36 A CB -1.262 17.733 19.000 -0.007 0.000 0.822 36 A HN 0.060 nan 8.150 nan 0.000 0.444 37 R N -0.473 120.066 120.500 0.064 0.000 2.092 37 R HA -0.003 4.338 4.340 0.001 0.000 0.231 37 R C 1.981 178.439 176.300 0.263 0.000 1.119 37 R CA 1.310 57.478 56.100 0.114 0.000 0.970 37 R CB -0.355 29.984 30.300 0.065 0.000 0.864 37 R HN 0.517 nan 8.270 nan 0.000 0.440 38 L N 0.336 121.713 121.223 0.257 0.000 2.027 38 L HA -0.173 4.168 4.340 0.001 0.000 0.206 38 L C 2.145 179.200 176.870 0.309 0.000 1.074 38 L CA 0.831 55.880 54.840 0.349 0.000 0.745 38 L CB -0.309 41.868 42.059 0.197 0.000 0.898 38 L HN 0.228 nan 8.230 nan 0.000 0.433 39 L N -1.214 120.078 121.223 0.115 0.000 2.201 39 L HA -0.177 4.164 4.340 0.001 0.000 0.212 39 L C 2.469 179.407 176.870 0.113 0.000 1.105 39 L CA 1.429 56.297 54.840 0.047 0.000 0.775 39 L CB -0.543 41.438 42.059 -0.129 0.000 0.913 39 L HN 0.238 nan 8.230 nan 0.000 0.440 40 M N -1.284 118.399 119.600 0.137 0.000 2.099 40 M HA -0.100 4.380 4.480 0.001 0.000 0.262 40 M C 2.444 178.809 176.300 0.108 0.000 1.067 40 M CA 1.770 57.163 55.300 0.156 0.000 1.124 40 M CB -1.026 31.699 32.600 0.209 0.000 1.353 40 M HN 0.300 nan 8.290 nan 0.000 0.410 41 A N -1.079 121.744 122.820 0.006 0.000 1.902 41 A HA -0.193 4.128 4.320 0.001 0.000 0.217 41 A C 1.902 179.358 177.584 -0.213 0.000 1.181 41 A CA 1.350 53.083 52.037 -0.508 0.000 0.623 41 A CB -1.110 17.465 19.000 -0.708 0.000 0.818 41 A HN 0.479 nan 8.150 nan 0.000 0.443 42 Y N 0.597 120.907 120.300 0.018 0.000 2.421 42 Y HA -0.170 4.381 4.550 0.001 0.000 0.292 42 Y C 2.651 178.597 175.900 0.077 0.000 1.136 42 Y CA 1.607 59.756 58.100 0.082 0.000 1.255 42 Y CB -0.094 38.412 38.460 0.078 0.000 0.991 42 Y HN 0.672 nan 8.280 nan 0.000 0.552 43 Q N -0.443 119.459 119.800 0.169 0.000 2.403 43 Q HA 0.064 4.404 4.340 0.001 0.000 0.203 43 Q C 1.046 177.097 176.000 0.085 0.000 0.932 43 Q CA 0.362 56.240 55.803 0.126 0.000 0.945 43 Q CB 0.235 29.034 28.738 0.101 0.000 1.045 43 Q HN 0.217 nan 8.270 nan 0.000 0.511 44 R N 0.004 120.534 120.500 0.049 0.000 2.437 44 R HA 0.209 4.550 4.340 0.001 0.000 0.257 44 R C 0.534 176.862 176.300 0.047 0.000 0.927 44 R CA 0.515 56.630 56.100 0.025 0.000 1.078 44 R CB 1.186 31.471 30.300 -0.026 0.000 1.161 44 R HN 0.428 nan 8.270 nan 0.000 0.529 45 G N 2.105 110.970 108.800 0.109 0.000 2.160 45 G HA2 -0.250 3.711 3.960 0.001 0.000 0.244 45 G HA3 -0.250 3.711 3.960 0.001 0.000 0.244 45 G C 0.083 175.044 174.900 0.101 0.000 1.022 45 G CA 0.109 45.355 45.100 0.243 0.000 0.741 45 G HN 0.254 nan 8.290 nan 0.000 0.508 46 I N -0.501 120.014 120.570 -0.092 0.000 2.750 46 I HA 0.890 5.061 4.170 0.001 0.000 0.308 46 I C 0.145 176.136 176.117 -0.210 0.000 1.016 46 I CA -1.446 59.718 61.300 -0.227 0.000 1.098 46 I CB 1.791 39.481 38.000 -0.517 0.000 1.279 46 I HN 0.246 nan 8.210 nan 0.000 0.454 47 F N 2.885 122.803 119.950 -0.053 0.000 2.688 47 F HA 0.616 5.143 4.527 0.001 0.000 0.308 47 F C -3.216 172.737 175.800 0.254 0.000 1.117 47 F CA -2.411 55.551 58.000 -0.063 0.000 0.976 47 F CB 1.010 39.862 39.000 -0.247 0.000 1.291 47 F HN 0.066 nan 8.300 nan 0.000 0.439 48 P HA 0.200 nan 4.420 nan 0.000 0.285 48 P C -1.606 176.046 177.300 0.586 0.000 1.259 48 P CA 0.282 63.409 63.100 0.045 0.000 0.794 48 P CB 1.275 32.794 31.700 -0.302 0.000 0.940 49 W N 6.928 128.516 121.300 0.480 0.000 2.916 49 W HA 0.411 5.071 4.660 0.001 0.000 0.317 49 W C -2.168 174.669 176.519 0.530 0.000 1.047 49 W CA -0.988 56.634 57.345 0.461 0.000 1.234 49 W CB 0.319 29.984 29.460 0.341 0.000 1.143 49 W HN 0.338 nan 8.180 nan 0.000 0.372 50 F N 2.525 122.523 119.950 0.080 0.000 2.631 50 F HA 0.777 5.305 4.527 0.001 0.000 0.308 50 F C -0.134 175.049 175.800 -1.028 0.000 1.097 50 F CA -1.275 56.453 58.000 -0.453 0.000 0.952 50 F CB 0.828 39.688 39.000 -0.234 0.000 1.307 50 F HN 0.091 nan 8.300 nan 0.000 0.450 51 S N 0.401 115.226 115.700 -1.459 0.000 2.617 51 S HA 0.629 5.100 4.470 0.001 0.000 0.269 51 S C -2.900 171.361 174.600 -0.566 0.000 1.292 51 S CA -1.386 55.873 58.200 -1.567 0.000 1.010 51 S CB 0.802 63.282 63.200 -1.200 0.000 0.944 51 S HN 0.523 nan 8.310 nan 0.000 0.536 52 P HA 0.247 nan 4.420 nan 0.000 0.261 52 P C 1.114 178.374 177.300 -0.066 0.000 1.183 52 P CA 1.423 64.446 63.100 -0.127 0.000 0.761 52 P CB 0.152 31.803 31.700 -0.082 0.000 0.785 53 G N 2.444 111.248 108.800 0.007 0.000 2.345 53 G HA2 -0.184 3.776 3.960 0.001 0.000 0.218 53 G HA3 -0.184 3.776 3.960 0.001 0.000 0.218 53 G C 0.168 175.062 174.900 -0.010 0.000 1.058 53 G CA -0.287 44.810 45.100 -0.005 0.000 0.632 53 G HN 0.494 nan 8.290 nan 0.000 0.508 54 D N 2.817 123.210 120.400 -0.010 0.000 2.358 54 D HA 0.493 5.133 4.640 0.001 0.000 0.244 54 D C -1.457 174.791 176.300 -0.086 0.000 1.163 54 D CA -0.570 53.408 54.000 -0.037 0.000 0.945 54 D CB 0.961 41.730 40.800 -0.051 0.000 1.152 54 D HN 0.290 nan 8.370 nan 0.000 0.451 55 P HA 0.229 nan 4.420 nan 0.000 0.276 55 P C -0.253 176.736 177.300 -0.517 0.000 1.261 55 P CA -0.519 62.427 63.100 -0.256 0.000 0.800 55 P CB 0.650 32.260 31.700 -0.150 0.000 1.066 56 I N 0.291 120.458 120.570 -0.671 0.000 2.668 56 I HA -0.022 4.149 4.170 0.001 0.000 0.285 56 I C 0.641 176.448 176.117 -0.516 0.000 1.168 56 I CA 0.763 61.473 61.300 -0.983 0.000 1.424 56 I CB -0.661 36.962 38.000 -0.629 0.000 1.377 56 I HN 0.068 nan 8.210 nan 0.000 0.560 57 L N 6.403 127.389 121.223 -0.394 0.000 2.307 57 L HA 0.446 4.787 4.340 0.001 0.000 0.284 57 L C -1.124 175.540 176.870 -0.345 0.000 1.023 57 L CA -0.663 54.032 54.840 -0.241 0.000 0.810 57 L CB 1.146 43.199 42.059 -0.010 0.000 1.231 57 L HN 0.557 nan 8.230 nan 0.000 0.423 58 W N 2.017 123.146 121.300 -0.285 0.000 2.529 58 W HA 0.534 5.194 4.660 0.001 0.000 0.321 58 W C -0.903 175.298 176.519 -0.529 0.000 1.047 58 W CA -0.288 56.926 57.345 -0.218 0.000 1.216 58 W CB 1.287 30.705 29.460 -0.071 0.000 1.357 58 W HN 0.319 nan 8.180 nan 0.000 0.489 59 W N 0.722 121.834 121.300 -0.313 0.000 2.929 59 W HA 0.661 5.322 4.660 0.001 0.000 0.345 59 W C -0.141 175.981 176.519 -0.661 0.000 1.151 59 W CA -1.557 55.508 57.345 -0.466 0.000 1.111 59 W CB 1.598 30.778 29.460 -0.467 0.000 1.449 59 W HN 0.120 nan 8.180 nan 0.000 0.572 60 S N 2.458 118.137 115.700 -0.036 0.000 2.689 60 S HA 0.275 4.746 4.470 0.001 0.000 0.151 60 S C -2.639 172.042 174.600 0.135 0.000 1.155 60 S CA -0.933 57.286 58.200 0.031 0.000 1.144 60 S CB -0.138 63.077 63.200 0.025 0.000 1.526 60 S HN 0.195 nan 8.310 nan 0.000 0.419 61 P HA 0.348 nan 4.420 nan 0.000 0.271 61 P C -0.890 176.488 177.300 0.130 0.000 1.244 61 P CA 0.146 63.360 63.100 0.190 0.000 0.793 61 P CB 0.524 32.347 31.700 0.206 0.000 0.984 62 D N 0.019 120.489 120.400 0.117 0.000 2.591 62 D HA 0.271 4.912 4.640 0.001 0.000 0.222 62 D C -2.514 173.839 176.300 0.088 0.000 1.360 62 D CA -1.718 52.342 54.000 0.100 0.000 0.967 62 D CB 0.860 41.719 40.800 0.098 0.000 1.456 62 D HN 0.160 nan 8.370 nan 0.000 0.588 63 P HA 0.239 nan 4.420 nan 0.000 0.271 63 P C -0.544 176.792 177.300 0.060 0.000 1.244 63 P CA -0.481 62.667 63.100 0.080 0.000 0.793 63 P CB 0.832 32.577 31.700 0.075 0.000 0.984 64 R N 0.543 121.073 120.500 0.050 0.000 2.460 64 R HA 0.602 4.943 4.340 0.001 0.000 0.303 64 R C -0.585 175.686 176.300 -0.048 0.000 0.968 64 R CA -0.558 55.516 56.100 -0.043 0.000 0.889 64 R CB 0.831 31.051 30.300 -0.134 0.000 1.123 64 R HN 0.586 nan 8.270 nan 0.000 0.455 65 A N 3.208 125.960 122.820 -0.113 0.000 2.401 65 A HA 0.544 4.865 4.320 0.001 0.000 0.259 65 A C -0.759 176.746 177.584 -0.132 0.000 1.103 65 A CA -0.277 51.697 52.037 -0.106 0.000 0.789 65 A CB 0.717 19.628 19.000 -0.147 0.000 1.035 65 A HN 0.514 nan 8.150 nan 0.000 0.491 66 V N 2.179 122.037 119.914 -0.093 0.000 3.147 66 V HA 0.570 4.690 4.120 0.001 0.000 0.306 66 V C -1.440 174.546 176.094 -0.180 0.000 1.209 66 V CA -0.538 61.667 62.300 -0.157 0.000 1.023 66 V CB 2.214 33.938 31.823 -0.165 0.000 1.059 66 V HN 0.994 nan 8.190 nan 0.000 0.435 67 L N 2.716 123.780 121.223 -0.264 0.000 2.441 67 L HA 0.645 4.986 4.340 0.001 0.000 0.270 67 L C -1.698 175.030 176.870 -0.237 0.000 0.973 67 L CA -0.057 54.686 54.840 -0.162 0.000 0.842 67 L CB 1.626 43.645 42.059 -0.066 0.000 1.239 67 L HN 0.663 nan 8.230 nan 0.000 0.406 68 W N 7.762 129.091 121.300 0.048 0.000 2.437 68 W HA 0.384 5.044 4.660 0.001 0.000 0.312 68 W C -1.393 175.163 176.519 0.062 0.000 1.242 68 W CA -1.312 56.059 57.345 0.043 0.000 1.340 68 W CB 0.519 29.985 29.460 0.011 0.000 1.327 68 W HN 0.521 nan 8.180 nan 0.000 0.476 69 P HA -0.351 nan 4.420 nan 0.000 0.221 69 P C 1.175 178.567 177.300 0.152 0.000 1.160 69 P CA 2.550 65.775 63.100 0.209 0.000 0.933 69 P CB 0.365 32.219 31.700 0.256 0.000 0.793 70 E N -0.770 119.520 120.200 0.150 0.000 2.077 70 E HA -0.113 4.238 4.350 0.001 0.000 0.193 70 E C 1.828 178.489 176.600 0.101 0.000 0.989 70 E CA 1.379 57.835 56.400 0.094 0.000 0.800 70 E CB -1.537 28.204 29.700 0.068 0.000 0.746 70 E HN 0.150 nan 8.360 nan 0.000 0.452 71 S N 0.671 116.462 115.700 0.152 0.000 2.653 71 S HA 0.019 4.489 4.470 0.001 0.000 0.233 71 S C 0.437 175.114 174.600 0.128 0.000 0.970 71 S CA -0.263 58.019 58.200 0.137 0.000 0.947 71 S CB -0.495 62.823 63.200 0.196 0.000 0.771 71 S HN 0.158 nan 8.310 nan 0.000 0.538 72 L N 3.470 124.760 121.223 0.110 0.000 2.534 72 L HA 0.039 4.380 4.340 0.001 0.000 0.271 72 L C 0.353 177.284 176.870 0.102 0.000 1.178 72 L CA 0.345 55.234 54.840 0.082 0.000 0.907 72 L CB -0.228 41.857 42.059 0.044 0.000 1.164 72 L HN 0.283 nan 8.230 nan 0.000 0.482 73 H N 6.595 125.658 119.070 -0.011 0.000 2.800 73 H HA 0.337 4.894 4.556 0.001 0.000 0.291 73 H C -0.913 174.395 175.328 -0.033 0.000 1.076 73 H CA -0.673 55.364 56.048 -0.019 0.000 1.452 73 H CB 0.394 30.141 29.762 -0.024 0.000 1.461 73 H HN 0.660 nan 8.280 nan 0.000 0.488 74 I N 5.269 125.784 120.570 -0.092 0.000 2.382 74 I HA 0.095 4.265 4.170 0.001 0.000 0.285 74 I C 0.572 176.589 176.117 -0.166 0.000 1.007 74 I CA -0.766 60.417 61.300 -0.195 0.000 1.142 74 I CB 1.589 39.548 38.000 -0.069 0.000 1.289 74 I HN 0.534 nan 8.210 nan 0.000 0.453 75 S N 5.306 120.835 115.700 -0.286 0.000 2.576 75 S HA 0.162 4.633 4.470 0.001 0.000 0.272 75 S C 1.209 175.800 174.600 -0.015 0.000 1.352 75 S CA -0.310 57.827 58.200 -0.104 0.000 1.021 75 S CB 1.268 64.395 63.200 -0.121 0.000 0.887 75 S HN 0.807 nan 8.310 nan 0.000 0.542 76 R N 0.797 121.313 120.500 0.026 0.000 2.096 76 R HA -0.090 4.251 4.340 0.001 0.000 0.235 76 R C 2.509 178.831 176.300 0.037 0.000 1.127 76 R CA 1.609 57.730 56.100 0.035 0.000 0.968 76 R CB -0.786 29.536 30.300 0.037 0.000 0.861 76 R HN 0.775 nan 8.270 nan 0.000 0.440 77 S N 0.034 115.751 115.700 0.028 0.000 2.382 77 S HA -0.173 4.297 4.470 0.001 0.000 0.228 77 S C 1.833 176.479 174.600 0.076 0.000 1.027 77 S CA 1.438 59.663 58.200 0.042 0.000 0.991 77 S CB -0.127 63.083 63.200 0.017 0.000 0.823 77 S HN 0.354 nan 8.310 nan 0.000 0.469 78 M N 1.578 121.200 119.600 0.036 0.000 2.132 78 M HA 0.020 4.500 4.480 0.001 0.000 0.263 78 M C 1.737 178.138 176.300 0.168 0.000 1.065 78 M CA 1.737 57.076 55.300 0.066 0.000 1.122 78 M CB -0.426 32.147 32.600 -0.046 0.000 1.365 78 M HN 0.151 nan 8.290 nan 0.000 0.411 79 K N -0.579 119.884 120.400 0.105 0.000 2.026 79 K HA -0.129 4.191 4.320 0.001 0.000 0.208 79 K C 2.140 178.820 176.600 0.133 0.000 1.048 79 K CA 1.585 57.947 56.287 0.125 0.000 0.929 79 K CB -0.344 32.201 32.500 0.075 0.000 0.713 79 K HN 0.388 nan 8.250 nan 0.000 0.439 80 R N 0.200 120.764 120.500 0.107 0.000 2.096 80 R HA -0.183 4.158 4.340 0.001 0.000 0.240 80 R C 2.312 178.665 176.300 0.089 0.000 1.139 80 R CA 1.831 57.979 56.100 0.080 0.000 0.952 80 R CB -0.591 29.752 30.300 0.073 0.000 0.854 80 R HN 0.200 nan 8.270 nan 0.000 0.436 81 F N 0.805 120.763 119.950 0.013 0.000 2.069 81 F HA -0.270 4.258 4.527 0.001 0.000 0.298 81 F C 2.485 178.297 175.800 0.020 0.000 1.113 81 F CA 2.172 60.175 58.000 0.005 0.000 1.214 81 F CB -0.429 38.576 39.000 0.009 0.000 0.978 81 F HN 0.079 nan 8.300 nan 0.000 0.474 82 H N 0.364 119.502 119.070 0.113 0.000 2.457 82 H HA -0.095 4.461 4.556 0.001 0.000 0.294 82 H C 2.186 177.495 175.328 -0.031 0.000 1.064 82 H CA 1.748 57.796 56.048 -0.000 0.000 1.330 82 H CB -0.292 29.487 29.762 0.027 0.000 1.395 82 H HN 0.317 nan 8.280 nan 0.000 0.541 83 K N 0.264 120.610 120.400 -0.091 0.000 2.283 83 K HA -0.066 4.254 4.320 0.001 0.000 0.202 83 K C 0.403 176.919 176.600 -0.140 0.000 1.048 83 K CA 0.983 57.212 56.287 -0.098 0.000 0.948 83 K CB 0.202 32.685 32.500 -0.028 0.000 0.742 83 K HN 0.255 nan 8.250 nan 0.000 0.458 84 R N 0.342 120.715 120.500 -0.211 0.000 2.698 84 R HA 0.129 4.469 4.340 0.001 0.000 0.422 84 R C -0.617 175.456 176.300 -0.379 0.000 1.073 84 R CA -0.213 55.747 56.100 -0.233 0.000 1.054 84 R CB 1.293 31.470 30.300 -0.204 0.000 1.373 84 R HN -0.044 nan 8.270 nan 0.000 0.593 85 S N 2.346 117.824 115.700 -0.370 0.000 2.563 85 S HA 0.044 4.515 4.470 0.001 0.000 0.294 85 S C -1.197 173.223 174.600 -0.300 0.000 1.279 85 S CA -0.796 57.155 58.200 -0.416 0.000 1.069 85 S CB 0.567 63.692 63.200 -0.125 0.000 0.828 85 S HN 0.244 nan 8.310 nan 0.000 0.497 86 P HA 0.171 nan 4.420 nan 0.000 0.262 86 P C -0.834 176.355 177.300 -0.185 0.000 1.304 86 P CA 0.104 62.982 63.100 -0.369 0.000 0.859 86 P CB -0.152 31.256 31.700 -0.488 0.000 1.310 87 Y N 1.195 121.590 120.300 0.158 0.000 2.487 87 Y HA 0.498 5.049 4.550 0.001 0.000 0.337 87 Y C 1.192 177.306 175.900 0.356 0.000 1.076 87 Y CA -1.407 56.828 58.100 0.224 0.000 1.115 87 Y CB 1.925 40.498 38.460 0.189 0.000 1.235 87 Y HN -0.228 nan 8.280 nan 0.000 0.468 88 R N 0.634 121.446 120.500 0.520 0.000 2.562 88 R HA 0.812 5.152 4.340 0.001 0.000 0.298 88 R C -2.032 174.541 176.300 0.454 0.000 0.961 88 R CA -0.841 55.535 56.100 0.460 0.000 0.881 88 R CB 1.616 32.083 30.300 0.278 0.000 1.159 88 R HN 0.411 nan 8.270 nan 0.000 0.450 89 V N 2.090 122.250 119.914 0.409 0.000 2.581 89 V HA 0.548 4.668 4.120 0.001 0.000 0.303 89 V C 0.101 176.296 176.094 0.168 0.000 1.041 89 V CA -0.488 61.964 62.300 0.254 0.000 0.907 89 V CB 1.915 33.846 31.823 0.180 0.000 0.994 89 V HN 1.079 nan 8.190 nan 0.000 0.442 90 T N 1.509 116.128 114.554 0.108 0.000 2.887 90 T HA 0.786 5.137 4.350 0.001 0.000 0.292 90 T C -0.696 174.007 174.700 0.005 0.000 1.087 90 T CA -0.789 61.252 62.100 -0.099 0.000 1.009 90 T CB 2.068 70.632 68.868 -0.507 0.000 1.203 90 T HN 0.600 nan 8.240 nan 0.000 0.518 91 M N 2.016 121.632 119.600 0.028 0.000 2.311 91 M HA 0.439 4.920 4.480 0.001 0.000 0.325 91 M C -0.392 176.144 176.300 0.394 0.000 1.061 91 M CA -0.271 55.152 55.300 0.205 0.000 0.957 91 M CB 0.899 33.587 32.600 0.148 0.000 1.646 91 M HN 0.790 nan 8.290 nan 0.000 0.434 92 N N 2.978 121.929 118.700 0.419 0.000 2.686 92 N HA -0.261 4.479 4.740 0.001 0.000 0.249 92 N C -0.319 175.506 175.510 0.525 0.000 1.082 92 N CA 1.047 54.388 53.050 0.484 0.000 0.725 92 N CB -1.209 37.621 38.487 0.572 0.000 1.009 92 N HN 0.689 nan 8.380 nan 0.000 0.545 93 Y N -0.548 119.919 120.300 0.278 0.000 2.269 93 Y HA 0.219 4.769 4.550 0.001 0.000 0.294 93 Y C 1.612 177.676 175.900 0.275 0.000 1.120 93 Y CA 1.226 59.492 58.100 0.276 0.000 1.159 93 Y CB 0.399 39.063 38.460 0.340 0.000 1.024 93 Y HN 0.250 nan 8.280 nan 0.000 0.532 94 A N -1.251 121.825 122.820 0.427 0.000 3.266 94 A HA 0.245 4.565 4.320 0.001 0.000 0.310 94 A C 0.411 178.040 177.584 0.074 0.000 1.066 94 A CA -0.566 51.631 52.037 0.267 0.000 0.839 94 A CB -1.180 18.021 19.000 0.334 0.000 1.192 94 A HN 0.350 nan 8.150 nan 0.000 0.496 95 F N 1.551 121.383 119.950 -0.197 0.000 2.134 95 F HA -0.016 4.512 4.527 0.001 0.000 0.299 95 F C 2.025 177.533 175.800 -0.488 0.000 1.097 95 F CA 2.648 60.358 58.000 -0.484 0.000 1.264 95 F CB -0.014 38.294 39.000 -1.152 0.000 1.001 95 F HN 0.471 nan 8.300 nan 0.000 0.479 96 G N -0.362 108.315 108.800 -0.205 0.000 2.476 96 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 96 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 96 G C 1.485 176.232 174.900 -0.254 0.000 1.164 96 G CA 1.004 45.961 45.100 -0.238 0.000 0.768 96 G HN 0.466 nan 8.290 nan 0.000 0.560 97 Q N -0.341 119.353 119.800 -0.177 0.000 2.119 97 Q HA -0.030 4.311 4.340 0.001 0.000 0.201 97 Q C 2.895 178.659 176.000 -0.393 0.000 0.972 97 Q CA 1.189 56.868 55.803 -0.207 0.000 0.847 97 Q CB -0.173 28.518 28.738 -0.078 0.000 0.903 97 Q HN 0.415 nan 8.270 nan 0.000 0.433 98 V N 1.183 120.844 119.914 -0.422 0.000 2.295 98 V HA -0.255 3.865 4.120 0.001 0.000 0.246 98 V C 2.130 177.797 176.094 -0.712 0.000 1.049 98 V CA 1.582 63.610 62.300 -0.454 0.000 1.024 98 V CB -0.426 31.207 31.823 -0.316 0.000 0.648 98 V HN 0.393 nan 8.190 nan 0.000 0.447 99 I N -0.274 119.729 120.570 -0.944 0.000 2.493 99 I HA -0.154 4.016 4.170 0.001 0.000 0.254 99 I C 2.570 178.324 176.117 -0.605 0.000 1.160 99 I CA 1.230 61.925 61.300 -1.009 0.000 1.445 99 I CB -0.046 37.216 38.000 -1.231 0.000 1.086 99 I HN 0.325 nan 8.210 nan 0.000 0.433 100 E N 0.726 120.615 120.200 -0.517 0.000 2.047 100 E HA -0.145 4.206 4.350 0.001 0.000 0.191 100 E C 2.144 178.451 176.600 -0.488 0.000 0.987 100 E CA 1.326 57.499 56.400 -0.379 0.000 0.799 100 E CB -0.786 28.746 29.700 -0.281 0.000 0.752 100 E HN 0.608 nan 8.360 nan 0.000 0.449 101 G N 0.855 109.164 108.800 -0.820 0.000 2.442 101 G HA2 -0.284 3.677 3.960 0.001 0.000 0.219 101 G HA3 -0.284 3.677 3.960 0.001 0.000 0.219 101 G C 1.896 176.259 174.900 -0.894 0.000 1.141 101 G CA 1.169 45.505 45.100 -1.273 0.000 0.763 101 G HN 0.301 nan 8.290 nan 0.000 0.554 102 C N 0.678 119.572 119.300 -0.676 0.000 2.466 102 C HA 0.283 4.743 4.460 0.001 0.000 0.278 102 C C 3.526 178.419 174.990 -0.162 0.000 1.288 102 C CA 0.730 59.614 59.018 -0.224 0.000 1.722 102 C CB -0.854 26.853 27.740 -0.054 0.000 2.017 102 C HN 0.561 nan 8.230 nan 0.000 0.488 103 A N 1.313 124.010 122.820 -0.204 0.000 1.930 103 A HA -0.116 4.204 4.320 0.001 0.000 0.217 103 A C 2.261 179.782 177.584 -0.104 0.000 1.175 103 A CA 2.143 54.105 52.037 -0.125 0.000 0.627 103 A CB -0.672 18.249 19.000 -0.131 0.000 0.815 103 A HN 0.689 nan 8.150 nan 0.000 0.443 104 S N -0.650 114.961 115.700 -0.148 0.000 2.470 104 S HA -0.112 4.358 4.470 0.001 0.000 0.225 104 S C 1.550 176.101 174.600 -0.083 0.000 1.006 104 S CA 0.905 59.040 58.200 -0.109 0.000 0.934 104 S CB -0.345 62.776 63.200 -0.131 0.000 0.778 104 S HN 0.519 nan 8.310 nan 0.000 0.517 105 D N 2.110 122.454 120.400 -0.093 0.000 2.254 105 D HA -0.224 4.417 4.640 0.001 0.000 0.201 105 D C 0.634 176.910 176.300 -0.039 0.000 0.998 105 D CA 0.991 54.964 54.000 -0.044 0.000 0.885 105 D CB -0.217 40.572 40.800 -0.018 0.000 0.915 105 D HN 0.491 nan 8.370 nan 0.000 0.460 106 R N -0.597 119.879 120.500 -0.039 0.000 3.774 106 R HA -0.173 4.168 4.340 0.001 0.000 0.320 106 R C -0.196 176.082 176.300 -0.037 0.000 1.175 106 R CA 0.999 57.083 56.100 -0.027 0.000 0.849 106 R CB -1.642 28.644 30.300 -0.024 0.000 1.365 106 R HN 0.377 nan 8.270 nan 0.000 0.502 111 W N 1.462 122.722 121.300 -0.067 0.000 3.077 111 W HA 0.418 5.079 4.660 0.001 0.000 0.245 111 W C 0.604 177.028 176.519 -0.160 0.000 1.316 111 W CA -0.816 56.459 57.345 -0.116 0.000 1.537 111 W CB -0.217 29.210 29.460 -0.053 0.000 1.131 111 W HN 0.452 nan 8.180 nan 0.000 0.695 112 I N 2.210 122.832 120.570 0.086 0.000 2.243 112 I HA 0.041 4.212 4.170 0.001 0.000 0.289 112 I C 1.002 177.112 176.117 -0.012 0.000 1.140 112 I CA -0.229 61.074 61.300 0.005 0.000 1.289 112 I CB -0.731 37.261 38.000 -0.012 0.000 1.498 112 I HN -0.239 nan 8.210 nan 0.000 0.561 113 T N 0.437 114.970 114.554 -0.035 0.000 2.748 113 T HA 0.099 4.449 4.350 0.001 0.000 0.304 113 T C 1.340 176.068 174.700 0.047 0.000 1.041 113 T CA -0.430 61.673 62.100 0.005 0.000 1.033 113 T CB 1.380 70.260 68.868 0.020 0.000 0.995 113 T HN 0.504 nan 8.240 nan 0.000 0.536 114 R N 0.394 120.926 120.500 0.053 0.000 2.105 114 R HA -0.089 4.252 4.340 0.001 0.000 0.239 114 R C 2.585 178.949 176.300 0.106 0.000 1.135 114 R CA 1.657 57.797 56.100 0.066 0.000 0.967 114 R CB -1.214 29.117 30.300 0.053 0.000 0.861 114 R HN 0.914 nan 8.270 nan 0.000 0.442 115 G N -0.036 108.840 108.800 0.128 0.000 2.440 115 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 115 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 115 G C 1.380 176.415 174.900 0.224 0.000 1.154 115 G CA 0.977 46.178 45.100 0.168 0.000 0.767 115 G HN 0.239 nan 8.290 nan 0.000 0.552 116 V N 0.387 120.446 119.914 0.241 0.000 2.453 116 V HA -0.126 3.994 4.120 0.001 0.000 0.247 116 V C 2.965 179.272 176.094 0.355 0.000 1.048 116 V CA 1.230 63.729 62.300 0.332 0.000 1.049 116 V CB -0.343 31.604 31.823 0.207 0.000 0.672 116 V HN 0.237 nan 8.190 nan 0.000 0.457 117 V N 0.098 120.133 119.914 0.201 0.000 2.295 117 V HA -0.278 3.843 4.120 0.001 0.000 0.246 117 V C 2.480 178.741 176.094 0.278 0.000 1.049 117 V CA 2.182 64.588 62.300 0.177 0.000 1.024 117 V CB -0.620 31.252 31.823 0.080 0.000 0.648 117 V HN 0.596 nan 8.190 nan 0.000 0.447 118 E N 0.094 120.426 120.200 0.220 0.000 2.051 118 E HA -0.213 4.137 4.350 0.001 0.000 0.192 118 E C 2.335 179.056 176.600 0.201 0.000 0.991 118 E CA 1.347 57.860 56.400 0.190 0.000 0.799 118 E CB -0.351 29.419 29.700 0.117 0.000 0.748 118 E HN 0.597 nan 8.360 nan 0.000 0.449 119 A N 0.503 123.450 122.820 0.210 0.000 1.902 119 A HA -0.195 4.125 4.320 0.001 0.000 0.217 119 A C 1.844 179.476 177.584 0.081 0.000 1.181 119 A CA 1.372 53.487 52.037 0.131 0.000 0.623 119 A CB -0.755 18.325 19.000 0.132 0.000 0.818 119 A HN 0.277 nan 8.150 nan 0.000 0.443 120 Y N -1.401 119.024 120.300 0.208 0.000 2.337 120 Y HA -0.095 4.456 4.550 0.001 0.000 0.293 120 Y C 2.298 178.312 175.900 0.191 0.000 1.123 120 Y CA 1.400 59.639 58.100 0.232 0.000 1.201 120 Y CB -0.607 38.062 38.460 0.348 0.000 1.011 120 Y HN 0.614 nan 8.280 nan 0.000 0.545 121 H N -0.172 119.079 119.070 0.301 0.000 2.387 121 H HA -0.145 4.412 4.556 0.001 0.000 0.299 121 H C 2.550 177.846 175.328 -0.054 0.000 1.090 121 H CA 1.138 57.275 56.048 0.147 0.000 1.332 121 H CB 0.188 30.086 29.762 0.226 0.000 1.386 121 H HN 0.131 nan 8.280 nan 0.000 0.516 122 R N 0.194 120.779 120.500 0.141 0.000 2.092 122 R HA -0.088 4.253 4.340 0.001 0.000 0.231 122 R C 2.160 178.435 176.300 -0.043 0.000 1.119 122 R CA 1.045 57.158 56.100 0.020 0.000 0.970 122 R CB -0.012 30.296 30.300 0.013 0.000 0.864 122 R HN 0.372 nan 8.270 nan 0.000 0.440 123 L N -0.660 120.518 121.223 -0.074 0.000 2.093 123 L HA -0.171 4.170 4.340 0.001 0.000 0.208 123 L C 2.494 179.254 176.870 -0.183 0.000 1.085 123 L CA 1.373 56.148 54.840 -0.108 0.000 0.755 123 L CB -0.598 41.362 42.059 -0.164 0.000 0.904 123 L HN 0.348 nan 8.230 nan 0.000 0.435 124 H N 0.801 119.591 119.070 -0.465 0.000 2.352 124 H HA -0.189 4.368 4.556 0.001 0.000 0.299 124 H C 2.003 177.131 175.328 -0.334 0.000 1.097 124 H CA 1.916 57.548 56.048 -0.692 0.000 1.311 124 H CB 0.063 28.880 29.762 -1.575 0.000 1.377 124 H HN 0.325 nan 8.280 nan 0.000 0.504 125 E N -0.059 119.927 120.200 -0.357 0.000 2.268 125 E HA -0.081 4.269 4.350 0.001 0.000 0.195 125 E C 1.626 178.101 176.600 -0.209 0.000 0.995 125 E CA 0.821 57.049 56.400 -0.287 0.000 0.836 125 E CB 0.096 29.731 29.700 -0.109 0.000 0.763 125 E HN 0.525 nan 8.360 nan 0.000 0.491 126 L N -0.272 120.863 121.223 -0.147 0.000 2.611 126 L HA 0.190 4.531 4.340 0.001 0.000 0.229 126 L C 1.161 177.930 176.870 -0.168 0.000 1.137 126 L CA 0.233 55.037 54.840 -0.059 0.000 0.901 126 L CB 0.218 42.321 42.059 0.073 0.000 1.098 126 L HN 0.248 nan 8.230 nan 0.000 0.456 127 G N -0.215 108.405 108.800 -0.300 0.000 2.132 127 G HA2 -0.292 3.669 3.960 0.001 0.000 0.234 127 G HA3 -0.292 3.669 3.960 0.001 0.000 0.234 127 G C 0.325 174.831 174.900 -0.656 0.000 0.989 127 G CA 0.432 45.292 45.100 -0.401 0.000 0.676 127 G HN 0.553 nan 8.290 nan 0.000 0.522 128 H N -0.432 118.401 119.070 -0.395 0.000 3.017 128 H HA 0.625 5.181 4.556 0.001 0.000 0.255 128 H C 1.491 176.371 175.328 -0.746 0.000 0.990 128 H CA 0.696 56.463 56.048 -0.468 0.000 1.205 128 H CB 0.743 30.346 29.762 -0.265 0.000 1.460 128 H HN 0.700 nan 8.280 nan 0.000 0.478 129 A N 1.753 124.243 122.820 -0.551 0.000 2.276 129 A HA 0.473 4.794 4.320 0.001 0.000 0.316 129 A C -0.825 176.528 177.584 -0.385 0.000 1.229 129 A CA -0.522 51.319 52.037 -0.327 0.000 0.851 129 A CB 0.451 19.413 19.000 -0.063 0.000 1.165 129 A HN 0.328 nan 8.150 nan 0.000 0.513 130 H N 0.869 120.083 119.070 0.241 0.000 2.797 130 H HA 0.713 5.269 4.556 0.001 0.000 0.372 130 H C -0.331 175.285 175.328 0.479 0.000 1.168 130 H CA -0.271 55.973 56.048 0.326 0.000 1.163 130 H CB 2.152 31.939 29.762 0.041 0.000 1.778 130 H HN 0.774 nan 8.280 nan 0.000 0.551 131 S N 0.980 116.992 115.700 0.520 0.000 2.570 131 S HA 0.629 5.100 4.470 0.001 0.000 0.286 131 S C -0.829 173.894 174.600 0.206 0.000 1.099 131 S CA -0.802 57.568 58.200 0.283 0.000 0.913 131 S CB 1.600 64.832 63.200 0.053 0.000 1.085 131 S HN 0.311 nan 8.310 nan 0.000 0.480 132 I N 1.837 122.454 120.570 0.078 0.000 2.382 132 I HA 0.441 4.611 4.170 0.001 0.000 0.286 132 I C -0.624 175.460 176.117 -0.055 0.000 1.002 132 I CA -0.319 60.999 61.300 0.030 0.000 1.135 132 I CB 1.451 39.430 38.000 -0.036 0.000 1.288 132 I HN 0.684 nan 8.210 nan 0.000 0.448 133 E N 4.784 124.946 120.200 -0.064 0.000 2.197 133 E HA 0.546 4.897 4.350 0.001 0.000 0.281 133 E C -0.929 175.409 176.600 -0.437 0.000 0.995 133 E CA -0.499 55.721 56.400 -0.299 0.000 0.808 133 E CB 1.675 31.214 29.700 -0.268 0.000 1.093 133 E HN 0.243 nan 8.360 nan 0.000 0.394 134 V N 3.735 123.275 119.914 -0.623 0.000 2.347 134 V HA 0.370 4.491 4.120 0.001 0.000 0.280 134 V C -0.944 174.805 176.094 -0.575 0.000 1.021 134 V CA -0.843 61.160 62.300 -0.495 0.000 0.847 134 V CB 0.114 31.606 31.823 -0.551 0.000 0.990 134 V HN 0.610 nan 8.190 nan 0.000 0.444 135 W N 4.028 125.318 121.300 -0.016 0.000 2.551 135 W HA 0.774 5.434 4.660 0.001 0.000 0.330 135 W C 0.174 176.800 176.519 0.178 0.000 1.063 135 W CA -0.827 56.551 57.345 0.056 0.000 1.222 135 W CB 1.437 30.938 29.460 0.068 0.000 1.349 135 W HN 0.362 nan 8.180 nan 0.000 0.536 136 R N 2.792 123.544 120.500 0.420 0.000 2.358 136 R HA 0.334 4.675 4.340 0.001 0.000 0.309 136 R C 0.131 176.600 176.300 0.282 0.000 1.026 136 R CA -0.385 55.948 56.100 0.388 0.000 0.909 136 R CB -0.088 30.440 30.300 0.381 0.000 1.153 136 R HN 0.778 nan 8.270 nan 0.000 0.515 137 E N 1.477 121.813 120.200 0.227 0.000 2.952 137 E HA -0.273 4.077 4.350 0.001 0.000 0.355 137 E C -0.503 176.187 176.600 0.150 0.000 1.430 137 E CA 1.584 58.073 56.400 0.148 0.000 1.310 137 E CB -1.094 28.680 29.700 0.123 0.000 1.735 137 E HN 0.617 nan 8.360 nan 0.000 0.535 138 D N 0.821 121.309 120.400 0.145 0.000 2.433 138 D HA 0.161 4.802 4.640 0.001 0.000 0.211 138 D C -0.632 175.832 176.300 0.274 0.000 1.114 138 D CA 0.287 54.356 54.000 0.115 0.000 0.837 138 D CB 0.409 41.242 40.800 0.055 0.000 0.984 138 D HN 0.191 nan 8.370 nan 0.000 0.505 139 E N 0.756 121.168 120.200 0.354 0.000 2.179 139 E HA 0.268 4.619 4.350 0.001 0.000 0.275 139 E C -0.789 176.057 176.600 0.409 0.000 0.945 139 E CA -0.894 55.733 56.400 0.378 0.000 0.792 139 E CB 1.348 31.175 29.700 0.211 0.000 1.125 139 E HN -0.131 nan 8.360 nan 0.000 0.397 140 L N 6.090 127.456 121.223 0.238 0.000 2.433 140 L HA 0.078 4.419 4.340 0.001 0.000 0.275 140 L C 0.244 177.033 176.870 -0.136 0.000 1.128 140 L CA 0.410 55.063 54.840 -0.311 0.000 0.875 140 L CB 1.074 42.886 42.059 -0.411 0.000 1.171 140 L HN 0.598 nan 8.230 nan 0.000 0.463 141 V N 2.232 121.994 119.914 -0.253 0.000 3.528 141 V HA 0.804 4.925 4.120 0.001 0.000 0.294 141 V C 0.658 176.437 176.094 -0.526 0.000 1.404 141 V CA 0.440 62.596 62.300 -0.240 0.000 1.065 141 V CB -0.535 31.187 31.823 -0.167 0.000 0.904 141 V HN 0.910 nan 8.190 nan 0.000 0.435 142 G N -1.669 106.680 108.800 -0.752 0.000 2.342 142 G HA2 0.684 4.644 3.960 0.001 0.000 0.297 142 G HA3 0.684 4.644 3.960 0.001 0.000 0.297 142 G C -0.506 173.829 174.900 -0.942 0.000 1.313 142 G CA 0.311 44.629 45.100 -1.303 0.000 0.830 142 G HN 1.379 nan 8.290 nan 0.000 0.506 143 G N -1.501 106.824 108.800 -0.791 0.000 2.359 143 G HA2 0.695 4.656 3.960 0.001 0.000 0.293 143 G HA3 0.695 4.656 3.960 0.001 0.000 0.293 143 G C -0.834 174.002 174.900 -0.106 0.000 1.300 143 G CA 0.495 45.420 45.100 -0.292 0.000 0.888 143 G HN 2.088 nan 8.290 nan 0.000 0.541 144 M N -1.148 118.429 119.600 -0.039 0.000 2.721 144 M HA 0.916 5.397 4.480 0.001 0.000 0.271 144 M C -1.279 175.066 176.300 0.075 0.000 1.259 144 M CA -1.121 54.175 55.300 -0.006 0.000 0.835 144 M CB 2.435 34.953 32.600 -0.137 0.000 1.689 144 M HN 1.729 nan 8.290 nan 0.000 0.470 145 Y N -1.254 118.989 120.300 -0.096 0.000 2.552 145 Y HA 0.980 5.531 4.550 0.001 0.000 0.337 145 Y C -0.945 174.979 175.900 0.040 0.000 1.094 145 Y CA -0.515 57.575 58.100 -0.017 0.000 1.028 145 Y CB 1.254 39.572 38.460 -0.236 0.000 1.321 145 Y HN 1.154 nan 8.280 nan 0.000 0.456 146 G N 0.610 109.456 108.800 0.078 0.000 2.645 146 G HA2 0.547 4.508 3.960 0.001 0.000 0.292 146 G HA3 0.547 4.508 3.960 0.001 0.000 0.292 146 G C -2.316 172.253 174.900 -0.551 0.000 1.415 146 G CA -0.975 43.823 45.100 -0.503 0.000 0.785 146 G HN 0.717 nan 8.290 nan 0.000 0.483 147 V N 0.866 120.324 119.914 -0.760 0.000 2.398 147 V HA 0.654 4.774 4.120 0.001 0.000 0.286 147 V C 0.742 176.492 176.094 -0.573 0.000 1.026 147 V CA -0.448 61.513 62.300 -0.565 0.000 0.868 147 V CB 0.990 32.406 31.823 -0.678 0.000 0.982 147 V HN 1.163 nan 8.190 nan 0.000 0.443 148 A N 4.074 126.748 122.820 -0.242 0.000 2.363 148 A HA 0.634 4.954 4.320 0.001 0.000 0.270 148 A C 0.075 177.758 177.584 0.164 0.000 1.121 148 A CA -0.220 51.901 52.037 0.141 0.000 0.800 148 A CB 0.660 19.843 19.000 0.305 0.000 1.052 148 A HN 0.764 nan 8.150 nan 0.000 0.493 149 Q N 1.271 121.224 119.800 0.255 0.000 2.719 149 Q HA 0.459 4.799 4.340 0.001 0.000 0.376 149 Q C 0.551 176.707 176.000 0.261 0.000 0.856 149 Q CA 0.917 56.854 55.803 0.223 0.000 1.038 149 Q CB 0.242 29.095 28.738 0.193 0.000 1.418 149 Q HN 1.882 nan 8.270 nan 0.000 0.395 150 G N -0.002 108.983 108.800 0.309 0.000 2.527 150 G HA2 -0.386 3.575 3.960 0.001 0.000 0.262 150 G HA3 -0.386 3.575 3.960 0.001 0.000 0.262 150 G C 0.696 175.784 174.900 0.314 0.000 1.153 150 G CA 0.328 45.591 45.100 0.271 0.000 0.954 150 G HN 0.740 nan 8.290 nan 0.000 0.552 151 T N -0.699 113.980 114.554 0.208 0.000 3.169 151 T HA 0.519 4.869 4.350 0.001 0.000 0.250 151 T C 0.641 175.527 174.700 0.310 0.000 1.111 151 T CA 1.363 63.550 62.100 0.146 0.000 1.010 151 T CB 0.166 69.032 68.868 -0.004 0.000 0.984 151 T HN 1.370 nan 8.240 nan 0.000 0.537 152 L N 0.704 122.158 121.223 0.386 0.000 2.329 152 L HA 0.766 5.107 4.340 0.001 0.000 0.279 152 L C -1.464 175.720 176.870 0.523 0.000 1.014 152 L CA -1.565 53.518 54.840 0.405 0.000 0.814 152 L CB 1.606 43.797 42.059 0.220 0.000 1.257 152 L HN 0.181 nan 8.230 nan 0.000 0.424 153 F N 4.979 125.120 119.950 0.318 0.000 2.460 153 F HA 0.461 4.988 4.527 0.001 0.000 0.341 153 F C -0.549 175.286 175.800 0.058 0.000 1.130 153 F CA -0.622 57.483 58.000 0.176 0.000 0.962 153 F CB 0.905 39.913 39.000 0.014 0.000 1.171 153 F HN 0.509 nan 8.300 nan 0.000 0.436 154 C N 5.087 124.136 119.300 -0.418 0.000 2.322 154 C HA 0.551 5.011 4.460 0.001 0.000 0.343 154 C C 1.105 175.782 174.990 -0.523 0.000 1.190 154 C CA -0.827 58.017 59.018 -0.291 0.000 1.704 154 C CB -0.735 26.971 27.740 -0.055 0.000 2.293 154 C HN 1.005 nan 8.230 nan 0.000 0.523 155 G N 2.952 111.563 108.800 -0.315 0.000 2.378 155 G HA2 0.304 4.265 3.960 0.001 0.000 0.255 155 G HA3 0.304 4.265 3.960 0.001 0.000 0.255 155 G C 0.582 175.209 174.900 -0.455 0.000 1.270 155 G CA -0.023 44.889 45.100 -0.314 0.000 0.876 155 G HN 0.768 nan 8.290 nan 0.000 0.521 156 E N 0.360 120.182 120.200 -0.629 0.000 2.094 156 E HA 0.144 4.494 4.350 0.001 0.000 0.193 156 E C 0.903 177.114 176.600 -0.649 0.000 0.950 156 E CA 0.698 56.646 56.400 -0.754 0.000 0.842 156 E CB 0.661 29.621 29.700 -1.233 0.000 0.816 156 E HN 0.449 nan 8.360 nan 0.000 0.465 157 S N -0.764 114.526 115.700 -0.684 0.000 2.633 157 S HA 0.489 4.959 4.470 0.001 0.000 0.271 157 S C -1.556 172.939 174.600 -0.175 0.000 1.112 157 S CA -0.717 57.284 58.200 -0.332 0.000 0.828 157 S CB 0.495 63.587 63.200 -0.181 0.000 1.086 157 S HN 0.165 nan 8.310 nan 0.000 0.461 158 M N 2.073 121.638 119.600 -0.059 0.000 2.658 158 M HA 0.918 5.398 4.480 0.001 0.000 0.295 158 M C -1.249 175.107 176.300 0.092 0.000 1.248 158 M CA -0.942 54.368 55.300 0.016 0.000 0.843 158 M CB 1.914 34.473 32.600 -0.068 0.000 1.749 158 M HN 0.701 nan 8.290 nan 0.000 0.464 159 F N -0.846 119.024 119.950 -0.135 0.000 2.619 159 F HA 0.854 5.381 4.527 0.001 0.000 0.308 159 F C -1.490 174.211 175.800 -0.165 0.000 1.097 159 F CA -0.661 57.250 58.000 -0.149 0.000 0.953 159 F CB 1.897 40.811 39.000 -0.144 0.000 1.287 159 F HN 0.756 nan 8.300 nan 0.000 0.446 160 S N 2.265 117.739 115.700 -0.377 0.000 2.557 160 S HA 0.574 5.045 4.470 0.001 0.000 0.291 160 S C -0.012 174.445 174.600 -0.237 0.000 1.116 160 S CA -0.706 57.217 58.200 -0.463 0.000 0.992 160 S CB 1.447 64.462 63.200 -0.308 0.000 1.028 160 S HN 0.790 nan 8.310 nan 0.000 0.484 161 R N 2.622 122.976 120.500 -0.244 0.000 2.446 161 R HA 0.377 4.717 4.340 0.001 0.000 0.254 161 R C -0.244 176.016 176.300 -0.067 0.000 0.918 161 R CA 0.205 56.260 56.100 -0.076 0.000 1.069 161 R CB 0.257 30.561 30.300 0.006 0.000 1.194 161 R HN 0.667 nan 8.270 nan 0.000 0.534 162 M N 0.684 120.220 119.600 -0.108 0.000 2.378 162 M HA 0.223 4.703 4.480 0.001 0.000 0.289 162 M C -1.167 175.120 176.300 -0.021 0.000 1.136 162 M CA -0.750 54.542 55.300 -0.014 0.000 0.917 162 M CB 2.675 35.324 32.600 0.081 0.000 1.669 162 M HN -0.223 nan 8.290 nan 0.000 0.461 163 E N 2.813 123.014 120.200 0.002 0.000 2.900 163 E HA -0.113 4.237 4.350 0.001 0.000 0.259 163 E C -0.199 176.353 176.600 -0.081 0.000 0.918 163 E CA 1.815 58.178 56.400 -0.062 0.000 0.960 163 E CB -0.240 29.412 29.700 -0.080 0.000 0.908 163 E HN 0.756 nan 8.360 nan 0.000 0.511 164 N N 1.380 119.978 118.700 -0.170 0.000 2.800 164 N HA -0.341 4.400 4.740 0.001 0.000 0.250 164 N C 0.529 175.983 175.510 -0.093 0.000 1.078 164 N CA 0.269 53.203 53.050 -0.193 0.000 0.804 164 N CB -0.836 37.339 38.487 -0.519 0.000 1.135 164 N HN 0.501 nan 8.380 nan 0.000 0.565 165 A N 0.144 122.815 122.820 -0.249 0.000 1.872 165 A HA -0.038 4.283 4.320 0.001 0.000 0.214 165 A C 2.184 179.536 177.584 -0.386 0.000 1.187 165 A CA 1.891 53.608 52.037 -0.532 0.000 0.614 165 A CB -0.427 18.171 19.000 -0.670 0.000 0.826 165 A HN 0.341 nan 8.150 nan 0.000 0.442 166 S N 0.289 115.796 115.700 -0.321 0.000 2.359 166 S HA -0.223 4.248 4.470 0.001 0.000 0.222 166 S C 1.965 176.454 174.600 -0.186 0.000 1.038 166 S CA 1.846 59.900 58.200 -0.244 0.000 1.051 166 S CB -0.368 62.753 63.200 -0.132 0.000 0.944 166 S HN 0.619 nan 8.310 nan 0.000 0.433 167 K N 0.511 120.816 120.400 -0.158 0.000 2.103 167 K HA -0.098 4.223 4.320 0.001 0.000 0.207 167 K C 2.359 178.854 176.600 -0.176 0.000 1.048 167 K CA 1.637 57.829 56.287 -0.159 0.000 0.930 167 K CB -0.605 31.800 32.500 -0.159 0.000 0.716 167 K HN 0.338 nan 8.250 nan 0.000 0.444 168 T N 1.271 115.731 114.554 -0.156 0.000 2.674 168 T HA -0.176 4.175 4.350 0.001 0.000 0.265 168 T C 2.046 176.628 174.700 -0.198 0.000 1.039 168 T CA 1.468 63.460 62.100 -0.180 0.000 1.150 168 T CB -0.381 68.489 68.868 0.003 0.000 0.864 168 T HN 0.358 nan 8.240 nan 0.000 0.427 169 A N 1.618 124.329 122.820 -0.181 0.000 1.859 169 A HA -0.132 4.189 4.320 0.001 0.000 0.218 169 A C 2.279 179.811 177.584 -0.087 0.000 1.209 169 A CA 1.849 53.800 52.037 -0.143 0.000 0.639 169 A CB -1.147 17.737 19.000 -0.194 0.000 0.835 169 A HN 0.389 nan 8.150 nan 0.000 0.450 170 L N -0.414 120.743 121.223 -0.111 0.000 2.042 170 L HA -0.148 4.192 4.340 0.001 0.000 0.210 170 L C 2.369 179.226 176.870 -0.022 0.000 1.076 170 L CA 2.056 56.861 54.840 -0.058 0.000 0.749 170 L CB -0.604 41.395 42.059 -0.101 0.000 0.893 170 L HN 0.529 nan 8.230 nan 0.000 0.432 171 L N -1.532 119.619 121.223 -0.120 0.000 1.956 171 L HA -0.259 4.082 4.340 0.001 0.000 0.216 171 L C 2.383 179.175 176.870 -0.131 0.000 1.073 171 L CA 2.023 56.762 54.840 -0.168 0.000 0.762 171 L CB -0.352 41.501 42.059 -0.343 0.000 0.889 171 L HN 0.124 nan 8.230 nan 0.000 0.433 172 V N -0.194 119.622 119.914 -0.163 0.000 2.392 172 V HA -0.343 3.777 4.120 0.001 0.000 0.249 172 V C 2.233 178.339 176.094 0.020 0.000 1.059 172 V CA 2.225 64.483 62.300 -0.069 0.000 1.051 172 V CB -0.846 30.948 31.823 -0.047 0.000 0.658 172 V HN 0.536 nan 8.190 nan 0.000 0.455 173 F N 0.422 120.321 119.950 -0.085 0.000 2.075 173 F HA -0.230 4.297 4.527 0.001 0.000 0.297 173 F C 2.487 178.289 175.800 0.004 0.000 1.113 173 F CA 1.835 59.790 58.000 -0.076 0.000 1.218 173 F CB -0.809 38.082 39.000 -0.183 0.000 0.984 173 F HN 0.127 nan 8.300 nan 0.000 0.472 174 C N 0.878 120.173 119.300 -0.010 0.000 2.401 174 C HA -0.200 4.261 4.460 0.001 0.000 0.276 174 C C 2.739 177.695 174.990 -0.058 0.000 1.233 174 C CA 1.586 60.593 59.018 -0.018 0.000 1.753 174 C CB -1.192 26.586 27.740 0.063 0.000 2.029 174 C HN 0.565 nan 8.230 nan 0.000 0.478 175 E N 0.083 120.249 120.200 -0.056 0.000 2.017 175 E HA -0.202 4.149 4.350 0.001 0.000 0.193 175 E C 2.274 178.819 176.600 -0.091 0.000 0.997 175 E CA 0.925 57.292 56.400 -0.055 0.000 0.804 175 E CB -0.287 29.401 29.700 -0.021 0.000 0.757 175 E HN 0.496 nan 8.360 nan 0.000 0.448 176 E N 0.378 120.531 120.200 -0.078 0.000 2.097 176 E HA -0.193 4.158 4.350 0.001 0.000 0.196 176 E C 1.817 178.420 176.600 0.006 0.000 1.000 176 E CA 0.817 57.197 56.400 -0.033 0.000 0.804 176 E CB -0.284 29.412 29.700 -0.006 0.000 0.740 176 E HN 0.156 nan 8.360 nan 0.000 0.454 177 F N 1.642 121.345 119.950 -0.411 0.000 2.075 177 F HA -0.148 4.379 4.527 0.001 0.000 0.297 177 F C 2.297 177.893 175.800 -0.341 0.000 1.113 177 F CA 1.533 59.221 58.000 -0.520 0.000 1.218 177 F CB -0.470 37.958 39.000 -0.953 0.000 0.984 177 F HN 0.018 nan 8.300 nan 0.000 0.472 178 I N -2.153 118.262 120.570 -0.258 0.000 2.676 178 I HA 0.077 4.247 4.170 0.001 0.000 0.259 178 I C 2.321 178.274 176.117 -0.273 0.000 1.194 178 I CA 1.229 62.355 61.300 -0.291 0.000 1.473 178 I CB -1.636 36.285 38.000 -0.131 0.000 1.096 178 I HN 0.156 nan 8.210 nan 0.000 0.443 179 G N 0.310 108.939 108.800 -0.286 0.000 2.509 179 G HA2 -0.149 3.811 3.960 0.001 0.000 0.218 179 G HA3 -0.149 3.811 3.960 0.001 0.000 0.218 179 G C 1.004 175.636 174.900 -0.446 0.000 1.124 179 G CA 0.486 45.372 45.100 -0.357 0.000 0.776 179 G HN 0.622 nan 8.290 nan 0.000 0.547 180 H N -1.721 117.208 119.070 -0.235 0.000 2.581 180 H HA 0.376 4.933 4.556 0.001 0.000 0.275 180 H C 1.656 176.749 175.328 -0.393 0.000 1.126 180 H CA 0.030 55.909 56.048 -0.282 0.000 1.097 180 H CB 0.956 30.543 29.762 -0.292 0.000 1.626 180 H HN 0.329 nan 8.280 nan 0.000 0.565 181 G N 0.263 108.877 108.800 -0.310 0.000 2.218 181 G HA2 -0.239 3.722 3.960 0.001 0.000 0.216 181 G HA3 -0.239 3.722 3.960 0.001 0.000 0.216 181 G C 0.840 175.437 174.900 -0.505 0.000 0.994 181 G CA -0.318 44.587 45.100 -0.325 0.000 0.637 181 G HN 0.612 nan 8.290 nan 0.000 0.505 182 G N 0.120 108.356 108.800 -0.941 0.000 2.305 182 G HA2 0.436 4.397 3.960 0.001 0.000 0.243 182 G HA3 0.436 4.397 3.960 0.001 0.000 0.243 182 G C 0.659 174.987 174.900 -0.954 0.000 1.288 182 G CA 0.836 44.903 45.100 -1.722 0.000 0.901 182 G HN 0.318 nan 8.290 nan 0.000 0.516 183 K N 0.961 121.108 120.400 -0.423 0.000 2.329 183 K HA 0.398 4.718 4.320 0.001 0.000 0.198 183 K C 0.777 177.420 176.600 0.071 0.000 1.085 183 K CA 0.286 56.523 56.287 -0.084 0.000 0.961 183 K CB 0.278 32.772 32.500 -0.011 0.000 0.971 183 K HN 0.422 nan 8.250 nan 0.000 0.502 184 L N 0.318 121.630 121.223 0.148 0.000 2.359 184 L HA 0.491 4.831 4.340 0.001 0.000 0.256 184 L C -1.532 175.466 176.870 0.213 0.000 1.026 184 L CA -1.029 53.798 54.840 -0.022 0.000 0.828 184 L CB 1.978 43.830 42.059 -0.345 0.000 1.406 184 L HN -0.087 nan 8.230 nan 0.000 0.413 185 I N 1.594 122.167 120.570 0.005 0.000 2.478 185 I HA 0.227 4.398 4.170 0.001 0.000 0.287 185 I C -0.996 175.103 176.117 -0.031 0.000 1.042 185 I CA -0.438 60.909 61.300 0.078 0.000 1.067 185 I CB 1.728 39.768 38.000 0.066 0.000 1.233 185 I HN 0.494 nan 8.210 nan 0.000 0.431 186 D N 4.497 124.906 120.400 0.015 0.000 2.264 186 D HA 0.297 4.938 4.640 0.001 0.000 0.250 186 D C 0.262 176.453 176.300 -0.183 0.000 1.113 186 D CA -0.087 53.879 54.000 -0.057 0.000 0.871 186 D CB 1.376 42.193 40.800 0.028 0.000 1.167 186 D HN 0.538 nan 8.370 nan 0.000 0.447 187 C N 2.505 121.657 119.300 -0.246 0.000 3.336 187 C HA 0.195 4.655 4.460 0.001 0.000 0.291 187 C C 1.306 176.042 174.990 -0.423 0.000 1.363 187 C CA -0.197 58.643 59.018 -0.297 0.000 1.737 187 C CB -1.366 26.242 27.740 -0.219 0.000 2.274 187 C HN 0.825 nan 8.230 nan 0.000 0.663 188 Q N 0.007 119.522 119.800 -0.474 0.000 1.907 188 Q HA -0.278 4.062 4.340 0.001 0.000 0.186 188 Q C 0.129 175.933 176.000 -0.326 0.000 2.907 188 Q CA 2.256 57.722 55.803 -0.562 0.000 0.280 188 Q CB -1.269 26.791 28.738 -1.130 0.000 0.444 188 Q HN 0.434 nan 8.270 nan 0.000 0.393 189 V N 0.861 120.562 119.914 -0.354 0.000 2.540 189 V HA 0.432 4.552 4.120 0.001 0.000 0.302 189 V C -0.234 175.759 176.094 -0.169 0.000 1.035 189 V CA -0.783 61.400 62.300 -0.196 0.000 0.873 189 V CB 1.764 33.495 31.823 -0.152 0.000 0.992 189 V HN 0.370 nan 8.190 nan 0.000 0.428 190 L N 5.396 126.562 121.223 -0.094 0.000 2.426 190 L HA 0.432 4.773 4.340 0.001 0.000 0.271 190 L C -0.208 176.626 176.870 -0.060 0.000 1.169 190 L CA 0.612 55.408 54.840 -0.073 0.000 0.836 190 L CB 0.938 42.976 42.059 -0.036 0.000 1.112 190 L HN 1.113 nan 8.230 nan 0.000 0.465 191 N N 0.965 119.630 118.700 -0.058 0.000 2.708 191 N HA 0.247 4.987 4.740 0.001 0.000 0.257 191 N C 0.096 175.593 175.510 -0.021 0.000 1.373 191 N CA -0.686 52.340 53.050 -0.040 0.000 0.843 191 N CB 0.544 38.999 38.487 -0.053 0.000 1.503 191 N HN 0.347 nan 8.380 nan 0.000 0.504 192 D N -0.479 119.917 120.400 -0.007 0.000 2.154 192 D HA -0.257 4.384 4.640 0.001 0.000 0.190 192 D C 1.180 177.502 176.300 0.037 0.000 1.003 192 D CA 2.031 56.037 54.000 0.011 0.000 0.849 192 D CB -0.368 40.438 40.800 0.010 0.000 0.942 192 D HN 0.724 nan 8.370 nan 0.000 0.446 193 H N -0.273 118.757 119.070 -0.067 0.000 2.299 193 H HA -0.039 4.517 4.556 0.001 0.000 0.302 193 H C 2.123 177.408 175.328 -0.072 0.000 1.078 193 H CA 2.108 58.112 56.048 -0.074 0.000 1.323 193 H CB -0.509 29.197 29.762 -0.092 0.000 1.381 193 H HN -0.015 nan 8.280 nan 0.000 0.498 194 T N -0.529 113.981 114.554 -0.073 0.000 2.720 194 T HA -0.160 4.190 4.350 0.001 0.000 0.268 194 T C 2.088 176.722 174.700 -0.110 0.000 1.037 194 T CA 1.487 63.507 62.100 -0.132 0.000 1.144 194 T CB -0.646 68.154 68.868 -0.114 0.000 0.864 194 T HN 0.507 nan 8.240 nan 0.000 0.444 195 A N 0.911 123.691 122.820 -0.067 0.000 1.969 195 A HA -0.007 4.314 4.320 0.001 0.000 0.218 195 A C 2.472 180.041 177.584 -0.026 0.000 1.169 195 A CA 1.956 53.971 52.037 -0.036 0.000 0.635 195 A CB -0.757 18.231 19.000 -0.019 0.000 0.810 195 A HN 0.667 nan 8.150 nan 0.000 0.445 196 S N -0.692 114.979 115.700 -0.049 0.000 2.595 196 S HA 0.095 4.566 4.470 0.001 0.000 0.235 196 S C 1.368 175.962 174.600 -0.011 0.000 0.974 196 S CA 1.008 59.197 58.200 -0.018 0.000 0.942 196 S CB -0.389 62.783 63.200 -0.046 0.000 0.766 196 S HN 0.454 nan 8.310 nan 0.000 0.536 197 L N -0.159 121.022 121.223 -0.071 0.000 2.556 197 L HA 0.424 4.764 4.340 0.001 0.000 0.226 197 L C 1.837 178.728 176.870 0.035 0.000 1.089 197 L CA 0.481 55.283 54.840 -0.064 0.000 0.864 197 L CB 0.213 42.173 42.059 -0.166 0.000 1.067 197 L HN 0.572 nan 8.230 nan 0.000 0.477 198 G N -0.238 108.586 108.800 0.041 0.000 2.227 198 G HA2 -0.151 3.810 3.960 0.001 0.000 0.168 198 G HA3 -0.151 3.810 3.960 0.001 0.000 0.168 198 G C 0.386 175.322 174.900 0.059 0.000 1.006 198 G CA -0.226 44.915 45.100 0.068 0.000 0.684 198 G HN 0.320 nan 8.290 nan 0.000 0.489 199 A N 0.233 123.060 122.820 0.011 0.000 2.546 199 A HA 0.537 4.858 4.320 0.001 0.000 0.243 199 A C 1.071 178.673 177.584 0.029 0.000 1.063 199 A CA 0.953 52.986 52.037 -0.005 0.000 0.757 199 A CB -0.411 18.556 19.000 -0.055 0.000 0.991 199 A HN 2.034 nan 8.150 nan 0.000 0.503 200 C N 1.481 120.817 119.300 0.061 0.000 2.971 200 C HA 0.854 5.314 4.460 0.001 0.000 0.310 200 C C -0.367 174.676 174.990 0.087 0.000 1.285 200 C CA -0.883 58.191 59.018 0.093 0.000 1.593 200 C CB 0.836 28.677 27.740 0.168 0.000 2.076 200 C HN 0.891 nan 8.230 nan 0.000 0.472 201 E N 0.871 121.126 120.200 0.090 0.000 2.250 201 E HA 0.780 5.130 4.350 0.001 0.000 0.269 201 E C -0.518 176.169 176.600 0.144 0.000 1.018 201 E CA -0.479 55.975 56.400 0.089 0.000 0.873 201 E CB 1.858 31.597 29.700 0.065 0.000 1.134 201 E HN 0.782 nan 8.360 nan 0.000 0.403 202 I N -2.505 118.159 120.570 0.157 0.000 2.918 202 I HA 0.485 4.656 4.170 0.001 0.000 0.301 202 I C -2.965 173.258 176.117 0.177 0.000 1.312 202 I CA -2.999 58.425 61.300 0.206 0.000 1.007 202 I CB 2.224 40.421 38.000 0.328 0.000 1.281 202 I HN 0.191 nan 8.210 nan 0.000 0.440 203 P HA 0.108 nan 4.420 nan 0.000 0.268 203 P C 0.172 177.572 177.300 0.167 0.000 1.208 203 P CA -0.196 62.983 63.100 0.132 0.000 0.777 203 P CB 0.580 32.342 31.700 0.102 0.000 0.875 204 R N 2.646 123.235 120.500 0.149 0.000 2.096 204 R HA -0.164 4.177 4.340 0.001 0.000 0.235 204 R C 2.105 178.518 176.300 0.188 0.000 1.127 204 R CA 1.501 57.714 56.100 0.188 0.000 0.968 204 R CB -0.218 30.169 30.300 0.145 0.000 0.861 204 R HN 0.352 nan 8.270 nan 0.000 0.440 205 R N 0.368 120.938 120.500 0.116 0.000 2.127 205 R HA -0.138 4.203 4.340 0.001 0.000 0.238 205 R C 1.390 177.708 176.300 0.029 0.000 1.134 205 R CA 2.060 58.200 56.100 0.068 0.000 0.975 205 R CB -0.059 30.266 30.300 0.042 0.000 0.865 205 R HN 0.311 nan 8.270 nan 0.000 0.447 206 D N -0.866 119.558 120.400 0.041 0.000 2.137 206 D HA -0.169 4.471 4.640 0.001 0.000 0.202 206 D C 1.571 177.845 176.300 -0.043 0.000 0.970 206 D CA 0.962 54.910 54.000 -0.086 0.000 0.837 206 D CB -0.291 40.503 40.800 -0.009 0.000 0.981 206 D HN 0.243 nan 8.370 nan 0.000 0.475 207 Y N 2.300 122.678 120.300 0.129 0.000 2.128 207 Y HA -0.209 4.342 4.550 0.001 0.000 0.284 207 Y C 2.247 178.250 175.900 0.172 0.000 1.154 207 Y CA 1.396 59.632 58.100 0.227 0.000 1.149 207 Y CB -0.523 38.034 38.460 0.162 0.000 0.976 207 Y HN -0.119 nan 8.280 nan 0.000 0.505 208 L N 0.035 121.256 121.223 -0.003 0.000 2.083 208 L HA -0.245 4.095 4.340 0.001 0.000 0.209 208 L C 2.270 179.084 176.870 -0.093 0.000 1.083 208 L CA 1.272 56.079 54.840 -0.055 0.000 0.752 208 L CB -0.730 41.370 42.059 0.069 0.000 0.899 208 L HN 0.269 nan 8.230 nan 0.000 0.433 209 N N -0.202 118.436 118.700 -0.103 0.000 2.084 209 N HA -0.201 4.539 4.740 0.001 0.000 0.190 209 N C 1.899 177.367 175.510 -0.070 0.000 1.030 209 N CA 1.541 54.520 53.050 -0.117 0.000 0.849 209 N CB -0.416 37.944 38.487 -0.211 0.000 1.012 209 N HN 0.395 nan 8.380 nan 0.000 0.423 210 Y N 1.075 121.327 120.300 -0.079 0.000 2.181 210 Y HA -0.135 4.416 4.550 0.001 0.000 0.288 210 Y C 2.498 178.308 175.900 -0.150 0.000 1.146 210 Y CA 0.210 58.261 58.100 -0.082 0.000 1.164 210 Y CB -0.093 38.314 38.460 -0.088 0.000 0.982 210 Y HN 0.079 nan 8.280 nan 0.000 0.515 211 L N 1.555 122.693 121.223 -0.142 0.000 1.948 211 L HA -0.262 4.079 4.340 0.001 0.000 0.212 211 L C 2.006 178.867 176.870 -0.015 0.000 1.074 211 L CA 2.369 57.111 54.840 -0.163 0.000 0.753 211 L CB -1.111 40.768 42.059 -0.301 0.000 0.888 211 L HN 0.444 nan 8.230 nan 0.000 0.432 212 N N -0.054 118.642 118.700 -0.007 0.000 2.609 212 N HA -0.243 4.497 4.740 0.001 0.000 0.190 212 N C 1.505 177.041 175.510 0.043 0.000 1.157 212 N CA 0.928 53.995 53.050 0.028 0.000 0.918 212 N CB -0.033 38.468 38.487 0.024 0.000 0.978 212 N HN 0.565 nan 8.380 nan 0.000 0.448 213 Q N 0.140 119.972 119.800 0.053 0.000 2.304 213 Q HA 0.264 4.605 4.340 0.001 0.000 0.204 213 Q C 1.844 177.894 176.000 0.084 0.000 0.936 213 Q CA 0.632 56.480 55.803 0.074 0.000 0.878 213 Q CB 0.169 28.971 28.738 0.108 0.000 0.983 213 Q HN 0.335 nan 8.270 nan 0.000 0.516 214 M N 0.289 119.944 119.600 0.091 0.000 2.541 214 M HA 0.106 4.586 4.480 0.001 0.000 0.252 214 M C 1.598 177.964 176.300 0.111 0.000 1.125 214 M CA 0.511 55.869 55.300 0.097 0.000 1.091 214 M CB 0.218 32.878 32.600 0.101 0.000 1.420 214 M HN 0.146 nan 8.290 nan 0.000 0.486 215 R N 0.988 121.550 120.500 0.104 0.000 2.189 215 R HA -0.000 4.340 4.340 0.001 0.000 0.218 215 R C 1.205 177.573 176.300 0.114 0.000 1.074 215 R CA 0.948 57.120 56.100 0.121 0.000 0.991 215 R CB -0.491 29.875 30.300 0.109 0.000 0.883 215 R HN 0.366 nan 8.270 nan 0.000 0.457 216 L N 1.150 122.428 121.223 0.092 0.000 2.667 216 L HA 0.329 4.670 4.340 0.001 0.000 0.232 216 L C 0.897 177.812 176.870 0.076 0.000 1.138 216 L CA -0.382 54.507 54.840 0.082 0.000 0.921 216 L CB 0.610 42.708 42.059 0.065 0.000 1.180 216 L HN 0.228 nan 8.230 nan 0.000 0.487 217 G N 0.931 109.779 108.800 0.082 0.000 2.531 217 G HA2 0.706 4.666 3.960 0.001 0.000 0.313 217 G HA3 0.706 4.666 3.960 0.001 0.000 0.313 217 G C -0.573 174.372 174.900 0.075 0.000 1.238 217 G CA -0.489 44.648 45.100 0.062 0.000 0.994 217 G HN 0.303 nan 8.290 nan 0.000 0.493 218 R N -1.265 119.260 120.500 0.042 0.000 2.663 218 R HA 0.588 4.929 4.340 0.001 0.000 0.267 218 R C -1.266 175.013 176.300 -0.036 0.000 1.038 218 R CA -0.942 55.187 56.100 0.048 0.000 0.886 218 R CB 1.074 31.415 30.300 0.067 0.000 1.249 218 R HN 0.379 nan 8.270 nan 0.000 0.463 219 L N 0.462 121.643 121.223 -0.069 0.000 2.376 219 L HA 0.613 4.954 4.340 0.001 0.000 0.267 219 L C -2.014 174.780 176.870 -0.126 0.000 1.035 219 L CA -2.713 51.976 54.840 -0.252 0.000 0.800 219 L CB 0.968 42.636 42.059 -0.651 0.000 1.290 219 L HN 0.394 nan 8.230 nan 0.000 0.462 220 P HA 0.025 nan 4.420 nan 0.000 0.265 220 P C -0.178 177.129 177.300 0.012 0.000 1.187 220 P CA 0.089 63.138 63.100 -0.086 0.000 0.766 220 P CB 0.344 31.926 31.700 -0.196 0.000 0.820 221 N N 1.764 120.480 118.700 0.025 0.000 2.322 221 N HA -0.190 4.550 4.740 0.001 0.000 0.189 221 N C 0.873 176.433 175.510 0.083 0.000 1.012 221 N CA 1.348 54.437 53.050 0.065 0.000 0.880 221 N CB -0.645 37.870 38.487 0.047 0.000 0.967 221 N HN 0.625 nan 8.380 nan 0.000 0.439 222 N N -1.821 116.908 118.700 0.047 0.000 2.204 222 N HA 0.040 4.780 4.740 0.001 0.000 0.219 222 N C 1.010 176.522 175.510 0.002 0.000 1.151 222 N CA -0.364 52.709 53.050 0.039 0.000 0.867 222 N CB -0.134 38.358 38.487 0.008 0.000 1.043 222 N HN -0.024 nan 8.380 nan 0.000 0.516 223 F N 1.212 121.062 119.950 -0.166 0.000 2.095 223 F HA -0.062 4.465 4.527 0.001 0.000 0.298 223 F C 0.676 176.286 175.800 -0.317 0.000 1.104 223 F CA 1.417 59.211 58.000 -0.342 0.000 1.232 223 F CB -0.101 38.579 39.000 -0.534 0.000 0.987 223 F HN 0.081 nan 8.300 nan 0.000 0.475 224 W N 0.222 121.500 121.300 -0.037 0.000 3.400 224 W HA 0.334 4.995 4.660 0.001 0.000 0.347 224 W C -0.120 176.397 176.519 -0.003 0.000 1.218 224 W CA -0.393 56.876 57.345 -0.127 0.000 1.837 224 W CB -0.571 28.787 29.460 -0.171 0.000 1.067 224 W HN -0.399 nan 8.180 nan 0.000 0.701 225 V N 3.038 123.045 119.914 0.155 0.000 2.572 225 V HA 0.048 4.169 4.120 0.001 0.000 0.291 225 V C -1.667 174.533 176.094 0.178 0.000 1.039 225 V CA -1.791 60.601 62.300 0.153 0.000 1.055 225 V CB 0.272 32.150 31.823 0.091 0.000 0.969 225 V HN -0.237 nan 8.190 nan 0.000 0.482 226 P HA 0.169 nan 4.420 nan 0.000 0.261 226 P C -0.391 177.143 177.300 0.389 0.000 1.183 226 P CA 0.368 63.673 63.100 0.343 0.000 0.761 226 P CB 0.234 32.077 31.700 0.239 0.000 0.785 227 R N 1.853 122.635 120.500 0.469 0.000 2.752 227 R HA 0.581 4.921 4.340 0.001 0.000 0.277 227 R C -1.570 174.780 176.300 0.084 0.000 1.024 227 R CA -1.001 55.309 56.100 0.351 0.000 0.866 227 R CB 0.102 30.489 30.300 0.145 0.000 1.278 227 R HN 0.372 nan 8.270 nan 0.000 0.473 228 C N 1.993 121.317 119.300 0.040 0.000 2.514 228 C HA 0.457 4.918 4.460 0.001 0.000 0.392 228 C C 1.237 176.237 174.990 0.016 0.000 1.294 228 C CA -0.559 58.431 59.018 -0.046 0.000 1.957 228 C CB -0.665 27.067 27.740 -0.013 0.000 2.541 228 C HN 0.759 nan 8.230 nan 0.000 0.569 229 L N 3.895 125.149 121.223 0.051 0.000 2.470 229 L HA 0.387 4.728 4.340 0.001 0.000 0.219 229 L C 0.014 177.007 176.870 0.206 0.000 1.071 229 L CA 0.341 55.241 54.840 0.101 0.000 0.850 229 L CB -0.113 42.005 42.059 0.098 0.000 1.040 229 L HN 0.647 nan 8.230 nan 0.000 0.475 230 F N 0.018 119.994 119.950 0.044 0.000 2.630 230 F HA 0.493 5.021 4.527 0.001 0.000 0.325 230 F C -0.927 174.908 175.800 0.059 0.000 1.184 230 F CA -0.633 57.406 58.000 0.065 0.000 1.011 230 F CB 1.790 40.864 39.000 0.123 0.000 1.268 230 F HN -0.343 nan 8.300 nan 0.000 0.480 231 S N 7.327 122.666 115.700 -0.602 0.000 2.756 231 S HA 0.666 5.136 4.470 0.001 0.000 0.303 231 S C -2.392 171.810 174.600 -0.663 0.000 1.135 231 S CA -1.067 56.872 58.200 -0.435 0.000 1.066 231 S CB 0.625 63.708 63.200 -0.195 0.000 1.008 231 S HN 0.609 nan 8.310 nan 0.000 0.482 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 62.863 63.100 -0.395 0.000 0.800 232 P CB 0.000 31.615 31.700 -0.142 0.000 0.726