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 2btd_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSRTQIVNW LTRCGDIFST ESEYLTGLDR EIGDADHGLN MNRGFSKVVE DATA SEQUENCE KLPAIADKDI GFILKNTGMT LLSSVGGASG PLFGTFFIRA AQATQARQSL DATA SEQUENCE TLEELYQMFR DGADGVISRG KAEPGDKTMC DVWVPVVESL RQSSEQNLSV DATA SEQUENCE PVALEAASSI AESAAQSTIT MQARKGRASY LGERSIGHQD PGATSVMFMM DATA SEQUENCE QMLALAAKE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.620 174.600 0.033 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 L N 3.870 125.119 121.223 0.044 0.000 2.305 3 L HA 0.775 5.111 4.340 -0.007 0.000 0.284 3 L C 0.157 177.069 176.870 0.069 0.000 1.013 3 L CA 0.068 54.939 54.840 0.052 0.000 0.819 3 L CB 1.694 43.783 42.059 0.050 0.000 1.227 3 L HN 0.781 nan 8.230 nan 0.000 0.417 4 S N 3.919 119.662 115.700 0.070 0.000 2.601 4 S HA 0.286 4.752 4.470 -0.007 0.000 0.271 4 S C 1.289 175.949 174.600 0.100 0.000 1.305 4 S CA 0.096 58.340 58.200 0.075 0.000 1.022 4 S CB 1.181 64.420 63.200 0.065 0.000 0.940 4 S HN 0.877 nan 8.310 nan 0.000 0.525 5 R N 1.561 122.120 120.500 0.098 0.000 2.113 5 R HA -0.172 4.164 4.340 -0.007 0.000 0.244 5 R C 2.132 178.509 176.300 0.127 0.000 1.142 5 R CA 2.765 58.936 56.100 0.117 0.000 0.953 5 R CB -1.586 28.772 30.300 0.097 0.000 0.860 5 R HN 0.882 nan 8.270 nan 0.000 0.438 6 T N -2.015 112.601 114.554 0.103 0.000 2.904 6 T HA -0.063 4.283 4.350 -0.007 0.000 0.267 6 T C 1.860 176.634 174.700 0.123 0.000 1.059 6 T CA 1.127 63.289 62.100 0.103 0.000 1.137 6 T CB -0.180 68.733 68.868 0.076 0.000 0.879 6 T HN 0.505 nan 8.240 nan 0.000 0.467 7 Q N 0.418 120.290 119.800 0.120 0.000 2.096 7 Q HA -0.018 4.318 4.340 -0.007 0.000 0.204 7 Q C 2.330 178.462 176.000 0.220 0.000 0.982 7 Q CA 1.919 57.806 55.803 0.139 0.000 0.850 7 Q CB -0.427 28.373 28.738 0.102 0.000 0.901 7 Q HN 0.590 nan 8.270 nan 0.000 0.422 8 I N -0.269 120.448 120.570 0.245 0.000 2.286 8 I HA -0.254 3.912 4.170 -0.007 0.000 0.248 8 I C 2.113 178.458 176.117 0.380 0.000 1.115 8 I CA 0.738 62.271 61.300 0.387 0.000 1.392 8 I CB -0.128 38.085 38.000 0.355 0.000 1.065 8 I HN 0.060 nan 8.210 nan 0.000 0.418 9 V N 0.967 121.028 119.914 0.245 0.000 2.515 9 V HA -0.288 3.828 4.120 -0.007 0.000 0.250 9 V C 2.226 178.433 176.094 0.188 0.000 1.058 9 V CA 2.025 64.436 62.300 0.185 0.000 1.064 9 V CB -0.841 31.060 31.823 0.129 0.000 0.675 9 V HN 0.549 nan 8.190 nan 0.000 0.461 10 N N -1.143 117.679 118.700 0.204 0.000 2.216 10 N HA -0.225 4.510 4.740 -0.007 0.000 0.183 10 N C 1.869 177.534 175.510 0.259 0.000 1.017 10 N CA 1.505 54.665 53.050 0.184 0.000 0.861 10 N CB -0.167 38.409 38.487 0.148 0.000 0.986 10 N HN 0.606 nan 8.380 nan 0.000 0.428 11 W N 2.415 123.780 121.300 0.109 0.000 2.289 11 W HA -0.200 4.456 4.660 -0.007 0.000 0.331 11 W C 2.074 178.677 176.519 0.140 0.000 1.283 11 W CA 1.372 58.798 57.345 0.135 0.000 1.252 11 W CB -0.917 28.665 29.460 0.202 0.000 1.153 11 W HN 0.055 nan 8.180 nan 0.000 0.467 12 L N -0.411 120.864 121.223 0.087 0.000 2.083 12 L HA -0.239 4.096 4.340 -0.007 0.000 0.209 12 L C 2.408 179.277 176.870 -0.001 0.000 1.083 12 L CA 1.797 56.572 54.840 -0.109 0.000 0.752 12 L CB -1.410 40.616 42.059 -0.056 0.000 0.899 12 L HN -0.041 nan 8.230 nan 0.000 0.433 13 T N -0.497 114.091 114.554 0.057 0.000 2.684 13 T HA -0.192 4.154 4.350 -0.007 0.000 0.267 13 T C 2.057 176.770 174.700 0.021 0.000 1.036 13 T CA 1.364 63.492 62.100 0.048 0.000 1.148 13 T CB -0.130 68.775 68.868 0.062 0.000 0.863 13 T HN 0.300 nan 8.240 nan 0.000 0.436 14 R N -0.019 120.504 120.500 0.039 0.000 2.092 14 R HA -0.019 4.316 4.340 -0.007 0.000 0.231 14 R C 2.792 179.039 176.300 -0.090 0.000 1.119 14 R CA 1.143 57.245 56.100 0.004 0.000 0.970 14 R CB -0.723 29.620 30.300 0.073 0.000 0.864 14 R HN 0.389 nan 8.270 nan 0.000 0.440 15 C N -0.206 119.013 119.300 -0.135 0.000 2.413 15 C HA -0.091 4.364 4.460 -0.007 0.000 0.276 15 C C 2.799 177.656 174.990 -0.222 0.000 1.236 15 C CA 1.088 59.908 59.018 -0.329 0.000 1.735 15 C CB -1.419 25.923 27.740 -0.663 0.000 2.031 15 C HN 0.722 nan 8.230 nan 0.000 0.474 16 G N 0.804 109.566 108.800 -0.064 0.000 2.556 16 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.220 16 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.220 16 G C 1.132 176.026 174.900 -0.010 0.000 1.156 16 G CA 1.755 46.887 45.100 0.054 0.000 0.766 16 G HN 0.535 nan 8.290 nan 0.000 0.583 17 D N 0.238 120.596 120.400 -0.071 0.000 2.077 17 D HA -0.073 4.563 4.640 -0.007 0.000 0.196 17 D C 2.381 178.568 176.300 -0.189 0.000 0.986 17 D CA 0.579 54.519 54.000 -0.100 0.000 0.829 17 D CB -0.447 40.298 40.800 -0.091 0.000 0.983 17 D HN 0.267 nan 8.370 nan 0.000 0.453 18 I N 0.294 120.666 120.570 -0.330 0.000 2.194 18 I HA -0.277 3.889 4.170 -0.007 0.000 0.246 18 I C 1.842 177.594 176.117 -0.609 0.000 1.093 18 I CA 1.137 62.089 61.300 -0.581 0.000 1.355 18 I CB -0.158 37.364 38.000 -0.798 0.000 1.046 18 I HN -0.135 nan 8.210 nan 0.000 0.413 19 F N -0.731 119.070 119.950 -0.249 0.000 2.407 19 F HA -0.104 4.421 4.527 -0.003 0.000 0.299 19 F C 2.762 178.510 175.800 -0.087 0.000 1.097 19 F CA 1.267 59.175 58.000 -0.154 0.000 1.422 19 F CB -1.045 37.860 39.000 -0.158 0.000 1.067 19 F HN 0.055 nan 8.300 nan 0.000 0.539 20 S N -0.433 115.285 115.700 0.030 0.000 2.335 20 S HA -0.160 4.306 4.470 -0.007 0.000 0.217 20 S C 2.243 176.827 174.600 -0.027 0.000 1.032 20 S CA 2.008 60.215 58.200 0.012 0.000 0.985 20 S CB -0.596 62.601 63.200 -0.005 0.000 0.896 20 S HN 0.320 nan 8.310 nan 0.000 0.445 21 T N 2.005 116.504 114.554 -0.093 0.000 2.737 21 T HA -0.053 4.293 4.350 -0.007 0.000 0.269 21 T C 1.172 175.822 174.700 -0.084 0.000 1.040 21 T CA 1.339 63.375 62.100 -0.107 0.000 1.142 21 T CB -0.234 68.530 68.868 -0.173 0.000 0.861 21 T HN 0.430 nan 8.240 nan 0.000 0.456 22 E N 0.446 120.580 120.200 -0.110 0.000 2.501 22 E HA 0.264 4.610 4.350 -0.007 0.000 0.200 22 E C 1.849 178.553 176.600 0.173 0.000 1.016 22 E CA -0.119 56.292 56.400 0.017 0.000 0.921 22 E CB 0.189 29.802 29.700 -0.145 0.000 1.034 22 E HN 0.256 nan 8.360 nan 0.000 0.468 23 S N 1.598 117.367 115.700 0.116 0.000 2.389 23 S HA -0.237 4.229 4.470 -0.007 0.000 0.229 23 S C 1.745 176.427 174.600 0.138 0.000 1.048 23 S CA 1.543 59.821 58.200 0.130 0.000 1.117 23 S CB 0.129 63.380 63.200 0.084 0.000 1.020 23 S HN 0.156 nan 8.310 nan 0.000 0.430 24 E N -0.119 120.156 120.200 0.124 0.000 2.058 24 E HA -0.141 4.205 4.350 -0.007 0.000 0.194 24 E C 1.767 178.466 176.600 0.165 0.000 0.997 24 E CA 1.469 57.941 56.400 0.120 0.000 0.801 24 E CB -0.784 28.978 29.700 0.104 0.000 0.746 24 E HN 0.782 nan 8.360 nan 0.000 0.450 25 Y N 0.921 121.272 120.300 0.085 0.000 2.145 25 Y HA -0.135 4.413 4.550 -0.004 0.000 0.286 25 Y C 2.188 178.174 175.900 0.143 0.000 1.145 25 Y CA 1.450 59.614 58.100 0.107 0.000 1.148 25 Y CB -0.514 38.020 38.460 0.124 0.000 0.981 25 Y HN -0.030 nan 8.280 nan 0.000 0.507 26 L N -0.768 120.485 121.223 0.050 0.000 2.131 26 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 26 L C 2.284 179.175 176.870 0.035 0.000 1.092 26 L CA 1.825 56.675 54.840 0.017 0.000 0.759 26 L CB -0.782 41.456 42.059 0.298 0.000 0.903 26 L HN 0.222 nan 8.230 nan 0.000 0.435 27 T N -0.586 114.005 114.554 0.063 0.000 2.904 27 T HA -0.056 4.290 4.350 -0.007 0.000 0.267 27 T C 1.828 176.529 174.700 0.003 0.000 1.059 27 T CA 1.003 63.135 62.100 0.054 0.000 1.137 27 T CB -0.259 68.646 68.868 0.061 0.000 0.879 27 T HN 0.554 nan 8.240 nan 0.000 0.467 28 G N 1.987 110.775 108.800 -0.019 0.000 2.514 28 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.217 28 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.217 28 G C 1.436 176.279 174.900 -0.095 0.000 1.198 28 G CA 0.648 45.725 45.100 -0.039 0.000 0.780 28 G HN 0.455 nan 8.290 nan 0.000 0.565 29 L N 0.360 121.472 121.223 -0.186 0.000 2.089 29 L HA -0.136 4.200 4.340 -0.007 0.000 0.213 29 L C 2.388 179.181 176.870 -0.128 0.000 1.079 29 L CA 1.681 56.412 54.840 -0.182 0.000 0.758 29 L CB -0.356 41.543 42.059 -0.267 0.000 0.891 29 L HN 0.246 nan 8.230 nan 0.000 0.433 30 D N -0.846 119.505 120.400 -0.081 0.000 2.348 30 D HA -0.085 4.551 4.640 -0.007 0.000 0.211 30 D C 2.151 178.420 176.300 -0.051 0.000 0.998 30 D CA 0.253 54.221 54.000 -0.054 0.000 0.873 30 D CB 0.296 41.110 40.800 0.023 0.000 0.925 30 D HN 0.060 nan 8.370 nan 0.000 0.524 31 R N 0.186 120.651 120.500 -0.058 0.000 2.056 31 R HA -0.083 4.253 4.340 -0.007 0.000 0.227 31 R C 1.784 178.023 176.300 -0.101 0.000 1.149 31 R CA 1.156 57.223 56.100 -0.054 0.000 0.937 31 R CB -0.044 30.232 30.300 -0.041 0.000 0.835 31 R HN -0.077 nan 8.270 nan 0.000 0.430 32 E N 0.440 120.539 120.200 -0.168 0.000 2.136 32 E HA -0.226 4.120 4.350 -0.007 0.000 0.208 32 E C 1.300 177.720 176.600 -0.301 0.000 1.035 32 E CA 2.263 58.463 56.400 -0.333 0.000 0.838 32 E CB -0.095 29.262 29.700 -0.570 0.000 0.748 32 E HN 0.672 nan 8.360 nan 0.000 0.459 33 I N -5.181 115.269 120.570 -0.200 0.000 3.621 33 I HA 0.567 4.733 4.170 -0.007 0.000 0.325 33 I C 0.550 176.617 176.117 -0.083 0.000 1.554 33 I CA -0.178 61.047 61.300 -0.124 0.000 1.053 33 I CB 0.903 38.845 38.000 -0.098 0.000 1.302 33 I HN 0.047 nan 8.210 nan 0.000 0.518 34 G N 1.783 110.545 108.800 -0.063 0.000 2.510 34 G HA2 0.178 4.134 3.960 -0.007 0.000 0.277 34 G HA3 0.178 4.134 3.960 -0.007 0.000 0.277 34 G C -1.174 173.723 174.900 -0.006 0.000 1.223 34 G CA 0.268 45.347 45.100 -0.035 0.000 0.887 34 G HN 0.213 nan 8.290 nan 0.000 0.485 35 D N -0.561 119.846 120.400 0.012 0.000 2.336 35 D HA 0.427 5.063 4.640 -0.007 0.000 0.228 35 D C 1.207 177.521 176.300 0.024 0.000 1.120 35 D CA 0.788 54.804 54.000 0.026 0.000 0.839 35 D CB 0.164 40.989 40.800 0.040 0.000 0.932 35 D HN 1.714 nan 8.370 nan 0.000 0.509 36 A N 1.464 124.294 122.820 0.017 0.000 2.800 36 A HA -0.165 4.151 4.320 -0.007 0.000 0.292 36 A C 0.732 178.342 177.584 0.044 0.000 1.474 36 A CA 1.148 53.199 52.037 0.023 0.000 0.744 36 A CB -2.185 16.823 19.000 0.014 0.000 1.044 36 A HN 0.548 nan 8.150 nan 0.000 0.489 37 D N -2.759 117.681 120.400 0.067 0.000 2.525 37 D HA 0.146 4.782 4.640 -0.007 0.000 0.231 37 D C 0.739 177.104 176.300 0.108 0.000 1.216 37 D CA 0.736 54.780 54.000 0.074 0.000 0.813 37 D CB -0.532 40.304 40.800 0.059 0.000 1.108 37 D HN 0.603 nan 8.370 nan 0.000 0.524 38 H N 0.799 119.892 119.070 0.038 0.000 2.423 38 H HA 0.127 4.678 4.556 -0.007 0.000 0.297 38 H C 2.019 177.403 175.328 0.094 0.000 1.075 38 H CA 2.441 58.527 56.048 0.064 0.000 1.342 38 H CB -0.101 29.698 29.762 0.062 0.000 1.395 38 H HN 0.232 nan 8.280 nan 0.000 0.530 39 G N -0.097 108.744 108.800 0.069 0.000 2.396 39 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.214 39 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.214 39 G C 1.690 176.605 174.900 0.024 0.000 1.166 39 G CA 0.626 45.761 45.100 0.057 0.000 0.793 39 G HN 0.390 nan 8.290 nan 0.000 0.533 40 L N 0.585 121.825 121.223 0.027 0.000 2.012 40 L HA -0.148 4.188 4.340 -0.007 0.000 0.210 40 L C 2.641 179.503 176.870 -0.012 0.000 1.073 40 L CA 1.542 56.392 54.840 0.016 0.000 0.748 40 L CB -0.617 41.456 42.059 0.023 0.000 0.891 40 L HN 0.252 nan 8.230 nan 0.000 0.431 41 N N -0.807 117.872 118.700 -0.034 0.000 2.120 41 N HA -0.156 4.580 4.740 -0.007 0.000 0.188 41 N C 1.860 177.304 175.510 -0.111 0.000 1.024 41 N CA 1.025 54.044 53.050 -0.052 0.000 0.852 41 N CB -0.064 38.413 38.487 -0.017 0.000 1.003 41 N HN 0.240 nan 8.380 nan 0.000 0.424 42 M N 0.439 119.918 119.600 -0.201 0.000 2.349 42 M HA -0.014 4.462 4.480 -0.007 0.000 0.266 42 M C 1.520 177.756 176.300 -0.107 0.000 1.076 42 M CA 0.930 56.056 55.300 -0.289 0.000 1.126 42 M CB -0.895 31.405 32.600 -0.499 0.000 1.392 42 M HN 0.141 nan 8.290 nan 0.000 0.440 43 N N 0.567 119.264 118.700 -0.006 0.000 2.251 43 N HA -0.037 4.699 4.740 -0.007 0.000 0.181 43 N C 1.743 177.273 175.510 0.032 0.000 1.019 43 N CA 0.972 54.065 53.050 0.071 0.000 0.862 43 N CB -0.001 38.527 38.487 0.069 0.000 0.992 43 N HN 0.142 nan 8.380 nan 0.000 0.429 44 R N -0.243 120.253 120.500 -0.008 0.000 2.094 44 R HA -0.105 4.231 4.340 -0.007 0.000 0.239 44 R C 1.990 178.252 176.300 -0.063 0.000 1.137 44 R CA 1.755 57.839 56.100 -0.028 0.000 0.943 44 R CB -0.910 29.370 30.300 -0.034 0.000 0.850 44 R HN 0.368 nan 8.270 nan 0.000 0.433 45 G N -0.629 108.107 108.800 -0.107 0.000 2.404 45 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.215 45 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.215 45 G C 1.262 175.992 174.900 -0.284 0.000 1.174 45 G CA 0.391 45.358 45.100 -0.221 0.000 0.780 45 G HN 0.259 nan 8.290 nan 0.000 0.537 46 F N 1.518 121.344 119.950 -0.207 0.000 2.512 46 F HA 0.041 4.565 4.527 -0.004 0.000 0.296 46 F C 3.036 178.772 175.800 -0.107 0.000 1.110 46 F CA 1.082 58.970 58.000 -0.187 0.000 1.446 46 F CB 0.274 39.176 39.000 -0.163 0.000 1.092 46 F HN 0.258 nan 8.300 nan 0.000 0.554 47 S N -0.065 115.683 115.700 0.080 0.000 2.383 47 S HA -0.182 4.284 4.470 -0.007 0.000 0.227 47 S C 1.990 176.584 174.600 -0.010 0.000 1.026 47 S CA 0.932 59.157 58.200 0.042 0.000 0.981 47 S CB -0.386 62.832 63.200 0.030 0.000 0.818 47 S HN 0.326 nan 8.310 nan 0.000 0.472 48 K N 0.520 120.888 120.400 -0.053 0.000 2.097 48 K HA 0.028 4.344 4.320 -0.007 0.000 0.206 48 K C 2.064 178.599 176.600 -0.108 0.000 1.049 48 K CA 1.297 57.535 56.287 -0.081 0.000 0.933 48 K CB -0.481 31.957 32.500 -0.105 0.000 0.717 48 K HN 0.259 nan 8.250 nan 0.000 0.442 49 V N 0.539 120.353 119.914 -0.165 0.000 2.392 49 V HA -0.208 3.908 4.120 -0.007 0.000 0.249 49 V C 2.052 178.090 176.094 -0.093 0.000 1.059 49 V CA 1.482 63.655 62.300 -0.212 0.000 1.051 49 V CB -0.023 31.572 31.823 -0.379 0.000 0.658 49 V HN 0.138 nan 8.190 nan 0.000 0.455 50 V N -0.970 118.927 119.914 -0.029 0.000 2.725 50 V HA -0.095 4.021 4.120 -0.007 0.000 0.247 50 V C 2.262 178.356 176.094 -0.000 0.000 1.058 50 V CA 1.342 63.647 62.300 0.007 0.000 1.080 50 V CB -0.033 31.816 31.823 0.043 0.000 0.713 50 V HN 0.553 nan 8.190 nan 0.000 0.465 51 E N -0.188 120.006 120.200 -0.010 0.000 2.265 51 E HA -0.211 4.135 4.350 -0.007 0.000 0.196 51 E C 2.006 178.601 176.600 -0.008 0.000 0.996 51 E CA 1.001 57.396 56.400 -0.008 0.000 0.832 51 E CB 0.029 29.721 29.700 -0.014 0.000 0.756 51 E HN 0.464 nan 8.360 nan 0.000 0.491 52 K N -0.465 119.924 120.400 -0.019 0.000 2.379 52 K HA 0.011 4.327 4.320 -0.007 0.000 0.194 52 K C 1.333 177.940 176.600 0.013 0.000 1.031 52 K CA -0.120 56.162 56.287 -0.009 0.000 1.037 52 K CB 0.290 32.771 32.500 -0.032 0.000 0.824 52 K HN 0.009 nan 8.250 nan 0.000 0.516 53 L N 1.231 122.461 121.223 0.011 0.000 2.046 53 L HA -0.103 4.233 4.340 -0.007 0.000 0.208 53 L C -1.072 175.820 176.870 0.037 0.000 1.077 53 L CA 1.694 56.553 54.840 0.030 0.000 0.747 53 L CB -1.294 40.784 42.059 0.031 0.000 0.896 53 L HN 0.027 nan 8.230 nan 0.000 0.432 54 P HA -0.195 nan 4.420 nan 0.000 0.215 54 P C 1.595 178.909 177.300 0.024 0.000 1.157 54 P CA 2.078 65.192 63.100 0.024 0.000 0.874 54 P CB -0.064 31.646 31.700 0.017 0.000 0.790 55 A N -0.205 122.631 122.820 0.027 0.000 1.898 55 A HA -0.138 4.177 4.320 -0.007 0.000 0.216 55 A C 2.028 179.636 177.584 0.040 0.000 1.181 55 A CA 1.787 53.841 52.037 0.029 0.000 0.620 55 A CB -1.452 17.569 19.000 0.035 0.000 0.819 55 A HN 0.381 nan 8.150 nan 0.000 0.442 56 I N -4.470 116.147 120.570 0.078 0.000 3.956 56 I HA 0.462 4.628 4.170 -0.007 0.000 0.333 56 I C 1.710 177.888 176.117 0.102 0.000 1.302 56 I CA 0.703 62.081 61.300 0.130 0.000 1.122 56 I CB 0.187 38.376 38.000 0.314 0.000 1.013 56 I HN 0.102 nan 8.210 nan 0.000 0.405 57 A N 1.024 123.884 122.820 0.066 0.000 2.172 57 A HA -0.093 4.223 4.320 -0.007 0.000 0.216 57 A C 1.627 179.242 177.584 0.053 0.000 1.154 57 A CA 1.441 53.519 52.037 0.068 0.000 0.701 57 A CB -0.396 18.637 19.000 0.055 0.000 0.789 57 A HN 0.504 nan 8.150 nan 0.000 0.465 58 D N -0.560 119.852 120.400 0.020 0.000 2.389 58 D HA 0.060 4.696 4.640 -0.007 0.000 0.206 58 D C 0.535 176.821 176.300 -0.022 0.000 1.055 58 D CA 0.194 54.195 54.000 0.002 0.000 0.856 58 D CB 0.214 41.005 40.800 -0.015 0.000 0.957 58 D HN 0.270 nan 8.370 nan 0.000 0.509 59 K N 1.919 122.287 120.400 -0.053 0.000 2.143 59 K HA 0.049 4.365 4.320 -0.007 0.000 0.239 59 K C 0.721 177.339 176.600 0.029 0.000 1.048 59 K CA -0.040 56.182 56.287 -0.109 0.000 0.867 59 K CB 0.597 32.869 32.500 -0.379 0.000 1.088 59 K HN 0.180 nan 8.250 nan 0.000 0.510 60 D N -0.522 119.916 120.400 0.063 0.000 2.423 60 D HA 0.074 4.710 4.640 -0.007 0.000 0.255 60 D C 1.405 177.804 176.300 0.165 0.000 1.174 60 D CA -0.478 53.584 54.000 0.103 0.000 1.008 60 D CB 0.822 41.672 40.800 0.084 0.000 1.101 60 D HN 0.296 nan 8.370 nan 0.000 0.516 61 I N 0.417 121.070 120.570 0.139 0.000 2.179 61 I HA -0.185 3.981 4.170 -0.007 0.000 0.242 61 I C 2.647 178.857 176.117 0.156 0.000 1.088 61 I CA 1.691 63.084 61.300 0.155 0.000 1.357 61 I CB -0.662 37.421 38.000 0.139 0.000 1.051 61 I HN 0.660 nan 8.210 nan 0.000 0.409 62 G N 0.678 109.555 108.800 0.129 0.000 2.469 62 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.219 62 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.219 62 G C 1.651 176.619 174.900 0.112 0.000 1.150 62 G CA 0.781 45.942 45.100 0.101 0.000 0.763 62 G HN 0.359 nan 8.290 nan 0.000 0.561 63 F N 1.096 121.065 119.950 0.032 0.000 2.134 63 F HA 0.027 4.550 4.527 -0.008 0.000 0.299 63 F C 2.472 178.285 175.800 0.021 0.000 1.097 63 F CA 1.194 59.206 58.000 0.020 0.000 1.264 63 F CB -0.022 38.988 39.000 0.015 0.000 1.001 63 F HN 0.113 nan 8.300 nan 0.000 0.479 64 I N -0.152 120.547 120.570 0.216 0.000 2.233 64 I HA -0.302 3.864 4.170 -0.007 0.000 0.243 64 I C 2.264 178.385 176.117 0.007 0.000 1.093 64 I CA 1.062 62.436 61.300 0.124 0.000 1.380 64 I CB -0.553 37.553 38.000 0.177 0.000 1.067 64 I HN 0.136 nan 8.210 nan 0.000 0.413 65 L N 0.696 121.969 121.223 0.082 0.000 2.017 65 L HA -0.236 4.100 4.340 -0.007 0.000 0.208 65 L C 2.642 179.523 176.870 0.018 0.000 1.073 65 L CA 1.576 56.498 54.840 0.137 0.000 0.745 65 L CB -0.711 41.499 42.059 0.251 0.000 0.894 65 L HN 0.216 nan 8.230 nan 0.000 0.432 66 K N 0.776 121.136 120.400 -0.067 0.000 2.057 66 K HA -0.224 4.092 4.320 -0.007 0.000 0.207 66 K C 1.813 178.278 176.600 -0.225 0.000 1.049 66 K CA 1.970 58.177 56.287 -0.134 0.000 0.931 66 K CB -0.167 32.227 32.500 -0.176 0.000 0.714 66 K HN 0.137 nan 8.250 nan 0.000 0.440 67 N N -0.858 117.629 118.700 -0.355 0.000 2.142 67 N HA -0.095 4.641 4.740 -0.007 0.000 0.186 67 N C 1.249 176.597 175.510 -0.270 0.000 1.023 67 N CA 1.801 54.629 53.050 -0.371 0.000 0.852 67 N CB -0.129 38.057 38.487 -0.501 0.000 0.998 67 N HN 0.214 nan 8.380 nan 0.000 0.424 68 T N -0.670 113.717 114.554 -0.278 0.000 2.607 68 T HA -0.167 4.178 4.350 -0.007 0.000 0.267 68 T C 1.774 176.221 174.700 -0.421 0.000 1.049 68 T CA 1.536 63.389 62.100 -0.411 0.000 1.162 68 T CB -1.222 67.317 68.868 -0.549 0.000 0.863 68 T HN 0.483 nan 8.240 nan 0.000 0.424 69 G N 1.173 109.822 108.800 -0.252 0.000 2.649 69 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.220 69 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.220 69 G C 1.537 176.368 174.900 -0.114 0.000 1.189 69 G CA 1.730 46.790 45.100 -0.067 0.000 0.777 69 G HN 0.414 nan 8.290 nan 0.000 0.602 70 M N 0.251 119.768 119.600 -0.138 0.000 2.229 70 M HA 0.022 4.498 4.480 -0.007 0.000 0.264 70 M C 2.789 179.005 176.300 -0.140 0.000 1.063 70 M CA 1.666 56.894 55.300 -0.121 0.000 1.114 70 M CB -0.342 32.184 32.600 -0.123 0.000 1.387 70 M HN 0.225 nan 8.290 nan 0.000 0.420 71 T N 0.784 115.223 114.554 -0.191 0.000 2.652 71 T HA -0.165 4.181 4.350 -0.007 0.000 0.267 71 T C 1.773 176.343 174.700 -0.216 0.000 1.039 71 T CA 1.414 63.392 62.100 -0.203 0.000 1.153 71 T CB -0.488 68.228 68.868 -0.254 0.000 0.863 71 T HN 0.307 nan 8.240 nan 0.000 0.428 72 L N 0.269 121.322 121.223 -0.282 0.000 1.989 72 L HA -0.083 4.253 4.340 -0.007 0.000 0.211 72 L C 2.583 179.387 176.870 -0.110 0.000 1.071 72 L CA 1.163 55.847 54.840 -0.259 0.000 0.749 72 L CB -0.703 41.181 42.059 -0.291 0.000 0.890 72 L HN 0.209 nan 8.230 nan 0.000 0.431 73 L N -0.203 120.980 121.223 -0.067 0.000 2.064 73 L HA -0.338 3.997 4.340 -0.007 0.000 0.216 73 L C 2.765 179.609 176.870 -0.042 0.000 1.077 73 L CA 2.103 56.924 54.840 -0.032 0.000 0.766 73 L CB -0.216 41.823 42.059 -0.032 0.000 0.890 73 L HN 0.422 nan 8.230 nan 0.000 0.435 74 S N -3.252 112.409 115.700 -0.066 0.000 2.503 74 S HA -0.060 4.406 4.470 -0.007 0.000 0.217 74 S C 1.845 176.410 174.600 -0.057 0.000 0.999 74 S CA 0.826 58.993 58.200 -0.056 0.000 0.914 74 S CB 0.363 63.527 63.200 -0.061 0.000 0.782 74 S HN 0.436 nan 8.310 nan 0.000 0.520 75 S N -0.470 115.183 115.700 -0.079 0.000 2.613 75 S HA 0.254 4.720 4.470 -0.007 0.000 0.235 75 S C 1.540 176.096 174.600 -0.072 0.000 1.073 75 S CA 0.533 58.683 58.200 -0.082 0.000 0.899 75 S CB -0.147 62.983 63.200 -0.116 0.000 0.818 75 S HN 0.325 nan 8.310 nan 0.000 0.484 76 V N 1.694 121.563 119.914 -0.074 0.000 2.270 76 V HA 0.204 4.320 4.120 -0.007 0.000 0.245 76 V C 1.687 177.779 176.094 -0.004 0.000 1.043 76 V CA 1.194 63.467 62.300 -0.046 0.000 1.014 76 V CB -1.672 30.143 31.823 -0.013 0.000 0.645 76 V HN 0.783 nan 8.190 nan 0.000 0.447 77 G N -1.264 107.542 108.800 0.010 0.000 2.782 77 G HA2 0.310 4.266 3.960 -0.007 0.000 0.228 77 G HA3 0.310 4.266 3.960 -0.007 0.000 0.228 77 G C 0.490 175.417 174.900 0.046 0.000 1.372 77 G CA -0.471 44.641 45.100 0.021 0.000 0.862 77 G HN 1.727 nan 8.290 nan 0.000 0.547 78 G N -1.187 107.638 108.800 0.042 0.000 2.578 78 G HA2 0.205 4.161 3.960 -0.007 0.000 0.275 78 G HA3 0.205 4.161 3.960 -0.007 0.000 0.275 78 G C 1.509 176.438 174.900 0.048 0.000 1.271 78 G CA 2.278 47.409 45.100 0.051 0.000 0.941 78 G HN 2.540 nan 8.290 nan 0.000 0.564 79 A N -1.128 121.719 122.820 0.045 0.000 2.021 79 A HA 0.337 4.653 4.320 -0.007 0.000 0.216 79 A C 2.689 180.284 177.584 0.017 0.000 1.163 79 A CA 2.526 54.573 52.037 0.018 0.000 0.676 79 A CB -0.559 18.433 19.000 -0.013 0.000 0.818 79 A HN 1.965 nan 8.150 nan 0.000 0.453 80 S N -0.222 115.520 115.700 0.070 0.000 2.395 80 S HA 0.050 4.516 4.470 -0.007 0.000 0.225 80 S C 2.059 176.732 174.600 0.122 0.000 1.027 80 S CA 0.989 59.230 58.200 0.068 0.000 0.965 80 S CB -1.100 62.310 63.200 0.350 0.000 0.812 80 S HN 0.596 nan 8.310 nan 0.000 0.482 81 G N 3.402 112.295 108.800 0.155 0.000 2.553 81 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.218 81 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.218 81 G C -0.667 174.298 174.900 0.107 0.000 1.195 81 G CA 1.235 46.418 45.100 0.138 0.000 0.779 81 G HN 0.517 nan 8.290 nan 0.000 0.577 82 P HA -0.016 nan 4.420 nan 0.000 0.218 82 P C 1.979 179.305 177.300 0.044 0.000 1.148 82 P CA 0.747 63.870 63.100 0.038 0.000 0.822 82 P CB -0.089 31.621 31.700 0.016 0.000 0.784 83 L N -2.896 118.335 121.223 0.012 0.000 2.044 83 L HA -0.072 4.264 4.340 -0.007 0.000 0.205 83 L C 2.359 179.257 176.870 0.048 0.000 1.075 83 L CA 1.285 56.107 54.840 -0.031 0.000 0.747 83 L CB -0.931 41.047 42.059 -0.135 0.000 0.903 83 L HN -0.088 nan 8.230 nan 0.000 0.435 84 F N 0.335 120.415 119.950 0.217 0.000 2.146 84 F HA -0.121 4.402 4.527 -0.006 0.000 0.298 84 F C 2.586 178.597 175.800 0.352 0.000 1.096 84 F CA 0.948 59.136 58.000 0.314 0.000 1.275 84 F CB -0.837 38.336 39.000 0.287 0.000 1.008 84 F HN 0.067 nan 8.300 nan 0.000 0.480 85 G N -0.328 108.686 108.800 0.357 0.000 2.553 85 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.218 85 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.218 85 G C 1.670 176.684 174.900 0.190 0.000 1.195 85 G CA 1.747 46.973 45.100 0.209 0.000 0.779 85 G HN 0.263 nan 8.290 nan 0.000 0.577 86 T N 0.472 115.103 114.554 0.127 0.000 2.788 86 T HA -0.102 4.244 4.350 -0.007 0.000 0.268 86 T C 1.897 176.607 174.700 0.017 0.000 1.044 86 T CA 1.172 63.297 62.100 0.041 0.000 1.139 86 T CB -0.261 68.612 68.868 0.008 0.000 0.867 86 T HN 0.299 nan 8.240 nan 0.000 0.454 87 F N 0.707 120.620 119.950 -0.061 0.000 2.102 87 F HA -0.064 4.459 4.527 -0.007 0.000 0.298 87 F C 1.703 177.354 175.800 -0.250 0.000 1.105 87 F CA 1.334 59.179 58.000 -0.258 0.000 1.239 87 F CB -0.351 38.438 39.000 -0.352 0.000 0.991 87 F HN 0.121 nan 8.300 nan 0.000 0.474 88 F N 0.257 120.268 119.950 0.101 0.000 2.187 88 F HA -0.066 4.456 4.527 -0.008 0.000 0.295 88 F C 2.239 177.962 175.800 -0.128 0.000 1.091 88 F CA 1.282 59.293 58.000 0.018 0.000 1.308 88 F CB -0.490 38.562 39.000 0.087 0.000 1.030 88 F HN -0.105 nan 8.300 nan 0.000 0.487 89 I N -0.128 120.487 120.570 0.075 0.000 2.163 89 I HA -0.329 3.837 4.170 -0.007 0.000 0.243 89 I C 2.394 178.444 176.117 -0.111 0.000 1.085 89 I CA 1.304 62.587 61.300 -0.027 0.000 1.347 89 I CB -0.372 37.610 38.000 -0.031 0.000 1.044 89 I HN 0.051 nan 8.210 nan 0.000 0.408 90 R N 0.679 121.067 120.500 -0.187 0.000 2.148 90 R HA -0.032 4.304 4.340 -0.007 0.000 0.227 90 R C 2.260 178.360 176.300 -0.333 0.000 1.103 90 R CA 1.270 57.221 56.100 -0.248 0.000 0.983 90 R CB -0.564 29.565 30.300 -0.285 0.000 0.874 90 R HN 0.393 nan 8.270 nan 0.000 0.451 91 A N 1.495 124.036 122.820 -0.465 0.000 1.898 91 A HA -0.009 4.307 4.320 -0.007 0.000 0.216 91 A C 2.419 179.881 177.584 -0.202 0.000 1.181 91 A CA 1.432 53.189 52.037 -0.468 0.000 0.620 91 A CB -0.523 18.065 19.000 -0.687 0.000 0.819 91 A HN 0.300 nan 8.150 nan 0.000 0.442 92 A N 0.700 123.455 122.820 -0.109 0.000 1.863 92 A HA -0.205 4.111 4.320 -0.007 0.000 0.218 92 A C 1.499 179.053 177.584 -0.050 0.000 1.233 92 A CA 1.580 53.594 52.037 -0.039 0.000 0.655 92 A CB -1.113 17.871 19.000 -0.027 0.000 0.839 92 A HN 0.777 nan 8.150 nan 0.000 0.454 93 Q N -1.823 117.934 119.800 -0.072 0.000 2.289 93 Q HA 0.428 4.764 4.340 -0.007 0.000 0.273 93 Q C 0.250 176.200 176.000 -0.085 0.000 1.029 93 Q CA 0.435 56.200 55.803 -0.064 0.000 0.896 93 Q CB 0.693 29.392 28.738 -0.066 0.000 1.182 93 Q HN 1.541 nan 8.270 nan 0.000 0.385 94 A N 2.186 124.969 122.820 -0.062 0.000 3.523 94 A HA -0.125 4.191 4.320 -0.007 0.000 0.210 94 A C 0.535 178.098 177.584 -0.037 0.000 0.811 94 A CA 0.511 52.507 52.037 -0.068 0.000 2.055 94 A CB -1.445 17.486 19.000 -0.116 0.000 0.675 94 A HN 0.646 nan 8.150 nan 0.000 0.649 95 T N 3.743 118.284 114.554 -0.022 0.000 3.336 95 T HA 0.382 4.728 4.350 -0.007 0.000 0.384 95 T C -0.173 174.539 174.700 0.019 0.000 1.704 95 T CA -0.293 61.814 62.100 0.010 0.000 1.334 95 T CB 0.452 69.338 68.868 0.029 0.000 1.131 95 T HN 0.449 nan 8.240 nan 0.000 0.684 96 Q N 1.791 121.600 119.800 0.014 0.000 2.858 96 Q HA -0.017 4.319 4.340 -0.007 0.000 0.326 96 Q C 1.103 177.124 176.000 0.035 0.000 1.176 96 Q CA 0.063 55.879 55.803 0.021 0.000 1.124 96 Q CB -0.923 27.825 28.738 0.016 0.000 1.044 96 Q HN 0.838 nan 8.270 nan 0.000 0.423 97 A N 2.735 125.583 122.820 0.046 0.000 2.405 97 A HA -0.275 4.041 4.320 -0.007 0.000 0.298 97 A C 0.513 178.127 177.584 0.051 0.000 1.425 97 A CA 1.087 53.157 52.037 0.055 0.000 0.881 97 A CB -0.654 18.373 19.000 0.045 0.000 1.001 97 A HN 0.563 nan 8.150 nan 0.000 0.386 98 R N -1.391 119.142 120.500 0.055 0.000 2.611 98 R HA 0.462 4.798 4.340 -0.007 0.000 0.243 98 R C 1.230 177.566 176.300 0.061 0.000 1.260 98 R CA 0.481 56.613 56.100 0.053 0.000 1.095 98 R CB 0.210 30.542 30.300 0.053 0.000 1.259 98 R HN 0.672 nan 8.270 nan 0.000 0.575 99 Q N -1.356 118.480 119.800 0.059 0.000 2.106 99 Q HA 0.094 4.430 4.340 -0.007 0.000 0.230 99 Q C -0.555 175.483 176.000 0.064 0.000 0.720 99 Q CA 0.159 55.998 55.803 0.060 0.000 0.899 99 Q CB 0.470 29.235 28.738 0.045 0.000 1.232 99 Q HN 0.622 nan 8.270 nan 0.000 0.461 100 S N -1.112 114.624 115.700 0.060 0.000 2.811 100 S HA 0.847 5.313 4.470 -0.007 0.000 0.311 100 S C -1.007 173.633 174.600 0.066 0.000 1.152 100 S CA -0.784 57.454 58.200 0.064 0.000 0.864 100 S CB 1.162 64.393 63.200 0.052 0.000 1.226 100 S HN 0.137 nan 8.310 nan 0.000 0.541 101 L N 1.481 122.744 121.223 0.066 0.000 2.464 101 L HA 0.510 4.845 4.340 -0.007 0.000 0.266 101 L C -0.016 176.889 176.870 0.059 0.000 0.965 101 L CA -0.814 54.067 54.840 0.069 0.000 0.833 101 L CB 2.654 44.766 42.059 0.088 0.000 1.296 101 L HN 1.038 nan 8.230 nan 0.000 0.405 102 T N -1.166 113.422 114.554 0.057 0.000 2.860 102 T HA 0.165 4.511 4.350 -0.007 0.000 0.299 102 T C 1.072 175.809 174.700 0.062 0.000 1.045 102 T CA -0.629 61.501 62.100 0.051 0.000 1.071 102 T CB 1.252 70.149 68.868 0.048 0.000 0.985 102 T HN 0.463 nan 8.240 nan 0.000 0.537 103 L N 0.857 122.110 121.223 0.049 0.000 1.997 103 L HA -0.123 4.213 4.340 -0.007 0.000 0.216 103 L C 2.618 179.549 176.870 0.100 0.000 1.074 103 L CA 2.369 57.241 54.840 0.053 0.000 0.763 103 L CB -1.312 40.761 42.059 0.023 0.000 0.890 103 L HN 0.980 nan 8.230 nan 0.000 0.434 104 E N -0.176 120.083 120.200 0.097 0.000 2.160 104 E HA -0.229 4.117 4.350 -0.007 0.000 0.195 104 E C 1.985 178.678 176.600 0.155 0.000 0.991 104 E CA 1.788 58.276 56.400 0.147 0.000 0.810 104 E CB -0.153 29.611 29.700 0.106 0.000 0.742 104 E HN 0.707 nan 8.360 nan 0.000 0.466 105 E N -0.305 119.959 120.200 0.106 0.000 2.230 105 E HA -0.034 4.312 4.350 -0.007 0.000 0.192 105 E C 2.103 178.765 176.600 0.103 0.000 0.987 105 E CA 0.308 56.757 56.400 0.081 0.000 0.841 105 E CB 0.015 29.752 29.700 0.061 0.000 0.783 105 E HN 0.291 nan 8.360 nan 0.000 0.481 106 L N 0.382 121.695 121.223 0.151 0.000 2.023 106 L HA -0.177 4.159 4.340 -0.007 0.000 0.205 106 L C 2.527 179.588 176.870 0.319 0.000 1.073 106 L CA 1.113 56.094 54.840 0.235 0.000 0.745 106 L CB -0.362 41.805 42.059 0.179 0.000 0.900 106 L HN 0.195 nan 8.230 nan 0.000 0.435 107 Y N 1.120 121.491 120.300 0.118 0.000 2.002 107 Y HA -0.425 4.121 4.550 -0.007 0.000 0.268 107 Y C 2.699 178.675 175.900 0.126 0.000 1.177 107 Y CA 2.341 60.504 58.100 0.106 0.000 1.111 107 Y CB -0.795 37.694 38.460 0.047 0.000 0.952 107 Y HN 0.169 nan 8.280 nan 0.000 0.491 108 Q N 0.304 119.946 119.800 -0.264 0.000 2.152 108 Q HA -0.246 4.090 4.340 -0.007 0.000 0.206 108 Q C 2.520 178.373 176.000 -0.245 0.000 0.985 108 Q CA 2.475 58.050 55.803 -0.380 0.000 0.863 108 Q CB -0.602 28.035 28.738 -0.168 0.000 0.904 108 Q HN 0.788 nan 8.270 nan 0.000 0.422 109 M N -2.038 117.501 119.600 -0.101 0.000 2.288 109 M HA -0.035 4.441 4.480 -0.007 0.000 0.266 109 M C 1.172 177.291 176.300 -0.301 0.000 1.072 109 M CA 1.204 56.400 55.300 -0.174 0.000 1.132 109 M CB -0.134 32.408 32.600 -0.097 0.000 1.386 109 M HN 0.159 nan 8.290 nan 0.000 0.432 110 F N 0.912 120.764 119.950 -0.163 0.000 2.146 110 F HA -0.081 4.442 4.527 -0.005 0.000 0.298 110 F C 2.667 178.361 175.800 -0.177 0.000 1.096 110 F CA 1.540 59.492 58.000 -0.079 0.000 1.275 110 F CB -0.433 38.659 39.000 0.153 0.000 1.008 110 F HN 0.178 nan 8.300 nan 0.000 0.480 111 R N 1.031 121.475 120.500 -0.093 0.000 2.096 111 R HA -0.178 4.158 4.340 -0.007 0.000 0.240 111 R C 1.558 177.729 176.300 -0.216 0.000 1.139 111 R CA 2.228 58.211 56.100 -0.196 0.000 0.952 111 R CB -0.882 29.123 30.300 -0.492 0.000 0.854 111 R HN 0.136 nan 8.270 nan 0.000 0.436 112 D N -1.236 118.991 120.400 -0.289 0.000 2.162 112 D HA 0.033 4.669 4.640 -0.007 0.000 0.203 112 D C 1.706 177.765 176.300 -0.401 0.000 0.967 112 D CA 1.440 55.266 54.000 -0.290 0.000 0.840 112 D CB -0.614 40.025 40.800 -0.269 0.000 0.972 112 D HN 0.453 nan 8.370 nan 0.000 0.482 113 G N 1.000 109.395 108.800 -0.675 0.000 2.459 113 G HA2 -0.222 3.733 3.960 -0.007 0.000 0.217 113 G HA3 -0.222 3.733 3.960 -0.007 0.000 0.217 113 G C 1.722 176.272 174.900 -0.583 0.000 1.183 113 G CA 1.360 45.783 45.100 -1.130 0.000 0.776 113 G HN 0.380 nan 8.290 nan 0.000 0.552 114 A N 1.200 123.807 122.820 -0.355 0.000 1.883 114 A HA -0.108 4.208 4.320 -0.007 0.000 0.217 114 A C 2.108 179.621 177.584 -0.118 0.000 1.186 114 A CA 2.240 54.166 52.037 -0.185 0.000 0.624 114 A CB -0.632 18.379 19.000 0.019 0.000 0.822 114 A HN 0.293 nan 8.150 nan 0.000 0.444 115 D N -0.355 119.975 120.400 -0.118 0.000 2.158 115 D HA -0.125 4.511 4.640 -0.007 0.000 0.197 115 D C 2.018 178.260 176.300 -0.097 0.000 0.995 115 D CA 1.553 55.500 54.000 -0.088 0.000 0.846 115 D CB -0.725 40.016 40.800 -0.097 0.000 0.941 115 D HN 0.466 nan 8.370 nan 0.000 0.456 116 G N 0.661 109.372 108.800 -0.148 0.000 2.404 116 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.215 116 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.215 116 G C 1.797 176.647 174.900 -0.082 0.000 1.174 116 G CA 1.205 46.230 45.100 -0.124 0.000 0.780 116 G HN 0.367 nan 8.290 nan 0.000 0.537 117 V N -0.004 119.859 119.914 -0.086 0.000 2.453 117 V HA -0.013 4.103 4.120 -0.007 0.000 0.247 117 V C 2.590 178.678 176.094 -0.011 0.000 1.048 117 V CA 1.616 63.893 62.300 -0.038 0.000 1.049 117 V CB -0.363 31.444 31.823 -0.026 0.000 0.672 117 V HN 0.367 nan 8.190 nan 0.000 0.457 118 I N 2.011 122.576 120.570 -0.007 0.000 2.252 118 I HA -0.163 4.003 4.170 -0.007 0.000 0.245 118 I C 2.894 179.009 176.117 -0.002 0.000 1.102 118 I CA 1.896 63.204 61.300 0.013 0.000 1.385 118 I CB -0.456 37.560 38.000 0.026 0.000 1.064 118 I HN 0.572 nan 8.210 nan 0.000 0.414 119 S N 0.653 116.342 115.700 -0.018 0.000 2.428 119 S HA -0.122 4.344 4.470 -0.007 0.000 0.230 119 S C 2.229 176.819 174.600 -0.017 0.000 1.014 119 S CA 0.470 58.659 58.200 -0.019 0.000 0.957 119 S CB -0.248 62.934 63.200 -0.029 0.000 0.784 119 S HN 0.318 nan 8.310 nan 0.000 0.499 120 R N 1.059 121.547 120.500 -0.021 0.000 2.057 120 R HA 0.048 4.384 4.340 -0.007 0.000 0.229 120 R C 2.282 178.575 176.300 -0.012 0.000 1.136 120 R CA 1.605 57.694 56.100 -0.017 0.000 0.952 120 R CB -0.998 29.290 30.300 -0.020 0.000 0.848 120 R HN 0.550 nan 8.270 nan 0.000 0.430 121 G N -0.553 108.241 108.800 -0.010 0.000 3.020 121 G HA2 0.013 3.969 3.960 -0.007 0.000 0.217 121 G HA3 0.013 3.969 3.960 -0.007 0.000 0.217 121 G C 0.191 175.088 174.900 -0.005 0.000 1.144 121 G CA 0.018 45.111 45.100 -0.010 0.000 0.760 121 G HN 0.301 nan 8.290 nan 0.000 0.548 122 K N -1.211 119.189 120.400 -0.000 0.000 3.281 122 K HA -0.165 4.151 4.320 -0.007 0.000 0.295 122 K C 0.678 177.281 176.600 0.006 0.000 1.233 122 K CA 0.342 56.631 56.287 0.003 0.000 0.866 122 K CB -1.865 30.636 32.500 0.001 0.000 1.265 122 K HN 0.549 nan 8.250 nan 0.000 0.482 123 A N 1.128 123.954 122.820 0.010 0.000 2.425 123 A HA 0.352 4.668 4.320 -0.007 0.000 0.249 123 A C 0.217 177.814 177.584 0.021 0.000 1.084 123 A CA -0.054 51.990 52.037 0.011 0.000 0.781 123 A CB 0.318 19.325 19.000 0.013 0.000 1.019 123 A HN 0.276 nan 8.150 nan 0.000 0.490 124 E N 1.754 121.964 120.200 0.017 0.000 2.227 124 E HA 0.392 4.738 4.350 -0.007 0.000 0.268 124 E C -2.561 174.053 176.600 0.024 0.000 0.990 124 E CA -2.093 54.320 56.400 0.022 0.000 0.856 124 E CB 0.635 30.344 29.700 0.016 0.000 1.159 124 E HN 0.401 nan 8.360 nan 0.000 0.401 125 P HA -0.057 nan 4.420 nan 0.000 0.262 125 P C 0.527 177.837 177.300 0.016 0.000 1.182 125 P CA 1.130 64.247 63.100 0.029 0.000 0.761 125 P CB 0.311 32.031 31.700 0.032 0.000 0.795 126 G N 3.028 111.834 108.800 0.010 0.000 2.195 126 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.246 126 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.246 126 G C 0.852 175.750 174.900 -0.004 0.000 0.984 126 G CA 0.145 45.246 45.100 0.002 0.000 0.633 126 G HN 0.454 nan 8.290 nan 0.000 0.525 127 D N 0.586 120.984 120.400 -0.003 0.000 2.350 127 D HA 0.078 4.714 4.640 -0.007 0.000 0.216 127 D C 1.340 177.625 176.300 -0.024 0.000 0.968 127 D CA 1.288 55.282 54.000 -0.012 0.000 0.894 127 D CB -0.058 40.736 40.800 -0.010 0.000 0.909 127 D HN 0.691 nan 8.370 nan 0.000 0.520 128 K N 0.084 120.469 120.400 -0.026 0.000 3.241 128 K HA -0.136 4.180 4.320 -0.007 0.000 0.268 128 K C -0.748 175.816 176.600 -0.059 0.000 1.180 128 K CA 0.539 56.802 56.287 -0.040 0.000 0.801 128 K CB -1.689 30.788 32.500 -0.039 0.000 1.304 128 K HN 0.386 nan 8.250 nan 0.000 0.496 129 T N -3.200 111.322 114.554 -0.054 0.000 2.804 129 T HA 0.483 4.828 4.350 -0.007 0.000 0.290 129 T C 1.528 176.181 174.700 -0.078 0.000 1.099 129 T CA -0.404 61.654 62.100 -0.071 0.000 1.011 129 T CB 1.076 69.914 68.868 -0.050 0.000 1.291 129 T HN 0.248 nan 8.240 nan 0.000 0.523 130 M N 0.012 119.551 119.600 -0.102 0.000 2.192 130 M HA -0.092 4.384 4.480 -0.007 0.000 0.259 130 M C 1.930 178.165 176.300 -0.108 0.000 1.071 130 M CA 1.923 57.124 55.300 -0.165 0.000 1.082 130 M CB -1.675 30.811 32.600 -0.189 0.000 1.373 130 M HN 0.586 nan 8.290 nan 0.000 0.408 131 C N 1.586 120.945 119.300 0.098 0.000 2.409 131 C HA -0.117 4.339 4.460 -0.007 0.000 0.284 131 C C 2.111 177.175 174.990 0.124 0.000 1.354 131 C CA 0.975 60.122 59.018 0.216 0.000 1.787 131 C CB -1.406 26.429 27.740 0.159 0.000 1.900 131 C HN 0.615 nan 8.230 nan 0.000 0.520 132 D N 0.319 120.736 120.400 0.028 0.000 2.317 132 D HA -0.035 4.601 4.640 -0.007 0.000 0.211 132 D C 1.977 178.270 176.300 -0.013 0.000 0.966 132 D CA 0.916 54.922 54.000 0.010 0.000 0.876 132 D CB 0.191 40.981 40.800 -0.016 0.000 0.927 132 D HN 0.376 nan 8.370 nan 0.000 0.519 133 V N -0.795 119.074 119.914 -0.075 0.000 2.575 133 V HA -0.060 4.056 4.120 -0.007 0.000 0.242 133 V C 2.029 178.116 176.094 -0.013 0.000 1.045 133 V CA 0.483 62.710 62.300 -0.122 0.000 1.065 133 V CB -0.538 31.123 31.823 -0.271 0.000 0.717 133 V HN 0.212 nan 8.190 nan 0.000 0.467 134 W N 0.236 121.584 121.300 0.080 0.000 2.335 134 W HA -0.189 4.467 4.660 -0.007 0.000 0.311 134 W C 2.420 179.021 176.519 0.136 0.000 1.213 134 W CA 1.109 58.534 57.345 0.133 0.000 1.274 134 W CB -0.459 29.083 29.460 0.136 0.000 1.148 134 W HN 0.010 nan 8.180 nan 0.000 0.498 135 V N 1.308 121.427 119.914 0.340 0.000 2.261 135 V HA -0.254 3.862 4.120 -0.007 0.000 0.246 135 V C -0.367 175.833 176.094 0.177 0.000 1.047 135 V CA 2.123 64.560 62.300 0.229 0.000 1.015 135 V CB -2.208 29.708 31.823 0.156 0.000 0.642 135 V HN 0.012 nan 8.190 nan 0.000 0.446 136 P HA -0.068 nan 4.420 nan 0.000 0.219 136 P C 1.946 179.299 177.300 0.089 0.000 1.150 136 P CA 1.159 64.310 63.100 0.084 0.000 0.814 136 P CB -0.058 31.669 31.700 0.045 0.000 0.787 137 V N 0.313 120.302 119.914 0.125 0.000 2.261 137 V HA -0.208 3.908 4.120 -0.007 0.000 0.246 137 V C 2.722 178.899 176.094 0.139 0.000 1.047 137 V CA 1.795 64.161 62.300 0.111 0.000 1.015 137 V CB -1.171 30.758 31.823 0.176 0.000 0.642 137 V HN -0.074 nan 8.190 nan 0.000 0.446 138 V N 0.084 120.162 119.914 0.274 0.000 2.380 138 V HA -0.315 3.801 4.120 -0.007 0.000 0.251 138 V C 2.513 178.752 176.094 0.241 0.000 1.063 138 V CA 2.461 64.949 62.300 0.314 0.000 1.055 138 V CB -0.667 31.364 31.823 0.347 0.000 0.657 138 V HN 0.665 nan 8.190 nan 0.000 0.455 139 E N -0.130 120.160 120.200 0.150 0.000 2.107 139 E HA -0.148 4.198 4.350 -0.007 0.000 0.191 139 E C 2.379 178.974 176.600 -0.007 0.000 0.982 139 E CA 1.390 57.833 56.400 0.072 0.000 0.809 139 E CB -0.403 29.333 29.700 0.060 0.000 0.756 139 E HN 0.446 nan 8.360 nan 0.000 0.459 140 S N -0.522 115.178 115.700 -0.001 0.000 2.359 140 S HA -0.106 4.360 4.470 -0.007 0.000 0.224 140 S C 1.850 176.403 174.600 -0.078 0.000 1.035 140 S CA 1.312 59.488 58.200 -0.041 0.000 1.018 140 S CB -0.338 62.839 63.200 -0.037 0.000 0.876 140 S HN 0.370 nan 8.310 nan 0.000 0.448 141 L N 1.018 122.205 121.223 -0.061 0.000 2.083 141 L HA -0.052 4.284 4.340 -0.007 0.000 0.209 141 L C 2.830 179.556 176.870 -0.240 0.000 1.083 141 L CA 1.401 56.195 54.840 -0.077 0.000 0.752 141 L CB -0.478 41.601 42.059 0.033 0.000 0.899 141 L HN 0.327 nan 8.230 nan 0.000 0.433 142 R N -0.199 120.045 120.500 -0.426 0.000 2.081 142 R HA -0.181 4.155 4.340 -0.007 0.000 0.235 142 R C 2.256 178.307 176.300 -0.415 0.000 1.131 142 R CA 1.389 56.973 56.100 -0.860 0.000 0.960 142 R CB 0.029 29.899 30.300 -0.717 0.000 0.856 142 R HN 0.346 nan 8.270 nan 0.000 0.436 143 Q N -0.264 119.398 119.800 -0.229 0.000 2.245 143 Q HA 0.029 4.365 4.340 -0.007 0.000 0.201 143 Q C 2.093 178.020 176.000 -0.121 0.000 0.955 143 Q CA 1.019 56.734 55.803 -0.146 0.000 0.870 143 Q CB 0.074 28.756 28.738 -0.092 0.000 0.945 143 Q HN 0.241 nan 8.270 nan 0.000 0.461 144 S N 0.717 116.345 115.700 -0.121 0.000 2.383 144 S HA -0.098 4.368 4.470 -0.007 0.000 0.227 144 S C 2.040 176.588 174.600 -0.085 0.000 1.026 144 S CA 1.122 59.269 58.200 -0.088 0.000 0.981 144 S CB -0.116 63.036 63.200 -0.080 0.000 0.818 144 S HN 0.363 nan 8.310 nan 0.000 0.472 145 S N 0.909 116.537 115.700 -0.120 0.000 2.382 145 S HA -0.117 4.349 4.470 -0.007 0.000 0.228 145 S C 1.967 176.517 174.600 -0.084 0.000 1.027 145 S CA 1.010 59.152 58.200 -0.096 0.000 0.991 145 S CB -0.349 62.771 63.200 -0.134 0.000 0.823 145 S HN 0.477 nan 8.310 nan 0.000 0.469 146 E N 0.834 120.967 120.200 -0.112 0.000 2.085 146 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 146 E C 1.513 178.082 176.600 -0.051 0.000 0.994 146 E CA 1.302 57.655 56.400 -0.077 0.000 0.801 146 E CB -0.205 29.445 29.700 -0.084 0.000 0.743 146 E HN 0.671 nan 8.360 nan 0.000 0.453 147 Q N 0.380 120.148 119.800 -0.052 0.000 2.365 147 Q HA 0.076 4.411 4.340 -0.007 0.000 0.203 147 Q C -0.291 175.691 176.000 -0.029 0.000 0.929 147 Q CA -0.159 55.622 55.803 -0.037 0.000 0.948 147 Q CB 0.058 28.773 28.738 -0.038 0.000 1.043 147 Q HN 0.221 nan 8.270 nan 0.000 0.505 148 N N 1.257 119.940 118.700 -0.029 0.000 2.698 148 N HA -0.212 4.524 4.740 -0.007 0.000 0.258 148 N C -0.617 174.882 175.510 -0.018 0.000 0.978 148 N CA 0.742 53.781 53.050 -0.019 0.000 0.777 148 N CB -1.346 37.135 38.487 -0.011 0.000 0.907 148 N HN 0.381 nan 8.380 nan 0.000 0.543 149 L N 0.082 121.290 121.223 -0.024 0.000 2.476 149 L HA 0.130 4.466 4.340 -0.007 0.000 0.255 149 L C 1.529 178.389 176.870 -0.017 0.000 1.218 149 L CA -0.340 54.487 54.840 -0.022 0.000 0.819 149 L CB 0.351 42.392 42.059 -0.030 0.000 1.119 149 L HN 0.287 nan 8.230 nan 0.000 0.485 150 S N -0.102 115.589 115.700 -0.015 0.000 2.593 150 S HA 0.131 4.597 4.470 -0.007 0.000 0.269 150 S C 1.106 175.697 174.600 -0.016 0.000 1.334 150 S CA -0.865 57.329 58.200 -0.011 0.000 1.015 150 S CB 1.409 64.604 63.200 -0.008 0.000 0.912 150 S HN 0.348 nan 8.310 nan 0.000 0.541 151 V N 2.960 122.868 119.914 -0.010 0.000 2.250 151 V HA -0.123 3.993 4.120 -0.007 0.000 0.250 151 V C -0.585 175.490 176.094 -0.030 0.000 1.060 151 V CA 2.271 64.561 62.300 -0.017 0.000 1.030 151 V CB -1.970 29.851 31.823 -0.003 0.000 0.643 151 V HN 0.769 nan 8.190 nan 0.000 0.445 152 P HA -0.140 nan 4.420 nan 0.000 0.216 152 P C 1.932 179.213 177.300 -0.032 0.000 1.150 152 P CA 1.905 64.989 63.100 -0.026 0.000 0.837 152 P CB -0.129 31.562 31.700 -0.014 0.000 0.786 153 V N -1.528 118.368 119.914 -0.029 0.000 2.535 153 V HA 0.015 4.130 4.120 -0.007 0.000 0.246 153 V C 2.113 178.182 176.094 -0.042 0.000 1.045 153 V CA 1.678 63.959 62.300 -0.031 0.000 1.058 153 V CB -1.464 30.344 31.823 -0.025 0.000 0.689 153 V HN 0.048 nan 8.190 nan 0.000 0.461 154 A N 0.710 123.502 122.820 -0.047 0.000 1.903 154 A HA -0.179 4.137 4.320 -0.007 0.000 0.219 154 A C 2.266 179.800 177.584 -0.083 0.000 1.191 154 A CA 2.534 54.533 52.037 -0.063 0.000 0.638 154 A CB -0.861 18.103 19.000 -0.061 0.000 0.823 154 A HN 0.620 nan 8.150 nan 0.000 0.451 155 L N -1.161 120.010 121.223 -0.087 0.000 2.141 155 L HA -0.146 4.190 4.340 -0.007 0.000 0.209 155 L C 2.617 179.434 176.870 -0.089 0.000 1.094 155 L CA 1.600 56.371 54.840 -0.116 0.000 0.763 155 L CB -0.357 41.631 42.059 -0.119 0.000 0.908 155 L HN 0.561 nan 8.230 nan 0.000 0.437 156 E N 0.537 120.699 120.200 -0.062 0.000 2.208 156 E HA -0.133 4.213 4.350 -0.007 0.000 0.193 156 E C 1.993 178.567 176.600 -0.044 0.000 0.988 156 E CA 1.256 57.629 56.400 -0.045 0.000 0.828 156 E CB 0.087 29.767 29.700 -0.033 0.000 0.763 156 E HN 0.342 nan 8.360 nan 0.000 0.478 157 A N 1.010 123.800 122.820 -0.050 0.000 1.854 157 A HA 0.128 4.444 4.320 -0.007 0.000 0.214 157 A C 2.495 180.048 177.584 -0.052 0.000 1.192 157 A CA 1.637 53.647 52.037 -0.046 0.000 0.611 157 A CB -1.145 17.826 19.000 -0.047 0.000 0.832 157 A HN 0.380 nan 8.150 nan 0.000 0.442 158 A N -0.502 122.274 122.820 -0.073 0.000 1.958 158 A HA -0.199 4.117 4.320 -0.007 0.000 0.221 158 A C 2.474 180.019 177.584 -0.064 0.000 1.178 158 A CA 2.461 54.447 52.037 -0.085 0.000 0.642 158 A CB -0.939 17.969 19.000 -0.154 0.000 0.816 158 A HN 0.599 nan 8.150 nan 0.000 0.453 159 S N -0.164 115.501 115.700 -0.058 0.000 2.355 159 S HA -0.133 4.333 4.470 -0.007 0.000 0.222 159 S C 2.264 176.849 174.600 -0.024 0.000 1.031 159 S CA 1.941 60.120 58.200 -0.034 0.000 0.993 159 S CB -0.481 62.703 63.200 -0.026 0.000 0.859 159 S HN 0.855 nan 8.310 nan 0.000 0.453 160 S N 1.050 116.734 115.700 -0.026 0.000 2.436 160 S HA 0.109 4.575 4.470 -0.007 0.000 0.228 160 S C 1.810 176.397 174.600 -0.023 0.000 1.014 160 S CA 0.727 58.914 58.200 -0.020 0.000 0.950 160 S CB -0.706 62.483 63.200 -0.019 0.000 0.784 160 S HN 0.559 nan 8.310 nan 0.000 0.504 161 I N 2.537 123.091 120.570 -0.026 0.000 2.208 161 I HA -0.213 3.952 4.170 -0.007 0.000 0.245 161 I C 3.049 179.149 176.117 -0.028 0.000 1.097 161 I CA 1.174 62.460 61.300 -0.023 0.000 1.363 161 I CB -0.690 37.298 38.000 -0.020 0.000 1.051 161 I HN 0.395 nan 8.210 nan 0.000 0.413 162 A N 0.512 123.312 122.820 -0.035 0.000 1.917 162 A HA -0.286 4.029 4.320 -0.007 0.000 0.219 162 A C 2.186 179.735 177.584 -0.058 0.000 1.182 162 A CA 2.124 54.129 52.037 -0.053 0.000 0.633 162 A CB -0.669 18.299 19.000 -0.053 0.000 0.819 162 A HN 0.498 nan 8.150 nan 0.000 0.448 163 E N -0.198 119.979 120.200 -0.039 0.000 2.031 163 E HA -0.124 4.222 4.350 -0.007 0.000 0.193 163 E C 2.381 178.961 176.600 -0.034 0.000 0.994 163 E CA 1.412 57.792 56.400 -0.034 0.000 0.800 163 E CB -0.217 29.474 29.700 -0.015 0.000 0.752 163 E HN 0.619 nan 8.360 nan 0.000 0.447 164 S N 0.995 116.679 115.700 -0.027 0.000 2.370 164 S HA -0.214 4.252 4.470 -0.007 0.000 0.226 164 S C 2.133 176.716 174.600 -0.028 0.000 1.033 164 S CA 1.153 59.339 58.200 -0.023 0.000 1.011 164 S CB -0.255 62.934 63.200 -0.018 0.000 0.852 164 S HN 0.388 nan 8.310 nan 0.000 0.457 165 A N 1.297 124.096 122.820 -0.035 0.000 1.968 165 A HA 0.317 4.633 4.320 -0.007 0.000 0.217 165 A C 2.321 179.874 177.584 -0.052 0.000 1.169 165 A CA 1.372 53.387 52.037 -0.036 0.000 0.638 165 A CB -0.890 18.089 19.000 -0.035 0.000 0.812 165 A HN 0.504 nan 8.150 nan 0.000 0.446 166 A N -0.756 122.023 122.820 -0.068 0.000 1.873 166 A HA -0.175 4.141 4.320 -0.007 0.000 0.215 166 A C 2.122 179.673 177.584 -0.055 0.000 1.186 166 A CA 1.707 53.693 52.037 -0.084 0.000 0.616 166 A CB -0.604 18.327 19.000 -0.116 0.000 0.823 166 A HN 0.563 nan 8.150 nan 0.000 0.442 167 Q N 0.171 119.947 119.800 -0.039 0.000 2.077 167 Q HA -0.203 4.133 4.340 -0.007 0.000 0.206 167 Q C 2.326 178.311 176.000 -0.024 0.000 0.989 167 Q CA 2.435 58.225 55.803 -0.023 0.000 0.853 167 Q CB -0.253 28.476 28.738 -0.016 0.000 0.907 167 Q HN 0.841 nan 8.270 nan 0.000 0.418 168 S N -0.751 114.934 115.700 -0.025 0.000 2.500 168 S HA -0.147 4.319 4.470 -0.007 0.000 0.239 168 S C 1.821 176.406 174.600 -0.025 0.000 0.989 168 S CA 1.377 59.563 58.200 -0.022 0.000 0.951 168 S CB -0.601 62.588 63.200 -0.019 0.000 0.759 168 S HN 0.565 nan 8.310 nan 0.000 0.523 169 T N 0.172 114.707 114.554 -0.032 0.000 3.085 169 T HA 0.108 4.454 4.350 -0.007 0.000 0.263 169 T C 1.699 176.384 174.700 -0.026 0.000 1.127 169 T CA 0.509 62.590 62.100 -0.033 0.000 1.103 169 T CB -0.838 68.002 68.868 -0.047 0.000 0.921 169 T HN 0.632 nan 8.240 nan 0.000 0.510 170 I N 0.687 121.243 120.570 -0.024 0.000 2.361 170 I HA -0.044 4.122 4.170 -0.007 0.000 0.251 170 I C 2.107 178.204 176.117 -0.033 0.000 1.133 170 I CA 1.600 62.886 61.300 -0.023 0.000 1.413 170 I CB -0.795 37.190 38.000 -0.026 0.000 1.073 170 I HN 0.071 nan 8.210 nan 0.000 0.424 171 T N 1.172 115.708 114.554 -0.030 0.000 3.067 171 T HA 0.290 4.636 4.350 -0.007 0.000 0.257 171 T C 0.870 175.557 174.700 -0.022 0.000 1.105 171 T CA 0.164 62.246 62.100 -0.030 0.000 1.104 171 T CB -0.200 68.653 68.868 -0.026 0.000 0.925 171 T HN 0.215 nan 8.240 nan 0.000 0.498 172 M N 1.681 121.270 119.600 -0.018 0.000 2.241 172 M HA 0.262 4.738 4.480 -0.007 0.000 0.335 172 M C 0.240 176.534 176.300 -0.011 0.000 1.122 172 M CA -0.050 55.242 55.300 -0.014 0.000 1.164 172 M CB 0.641 33.232 32.600 -0.016 0.000 1.459 172 M HN 0.003 nan 8.290 nan 0.000 0.461 173 Q N 1.408 121.204 119.800 -0.007 0.000 2.243 173 Q HA 0.541 4.877 4.340 -0.007 0.000 0.252 173 Q C -0.980 175.015 176.000 -0.009 0.000 0.909 173 Q CA -0.662 55.139 55.803 -0.003 0.000 0.922 173 Q CB 1.555 30.294 28.738 0.002 0.000 1.215 173 Q HN 0.822 nan 8.270 nan 0.000 0.427 174 A N 4.102 126.914 122.820 -0.014 0.000 2.451 174 A HA 0.160 4.476 4.320 -0.007 0.000 0.266 174 A C 0.223 177.789 177.584 -0.030 0.000 1.119 174 A CA -0.300 51.717 52.037 -0.034 0.000 0.786 174 A CB 0.241 19.208 19.000 -0.056 0.000 1.061 174 A HN 0.801 nan 8.150 nan 0.000 0.503 175 R N 1.291 121.773 120.500 -0.030 0.000 2.362 175 R HA 0.204 4.540 4.340 -0.007 0.000 0.227 175 R C -0.320 175.957 176.300 -0.038 0.000 0.905 175 R CA 0.430 56.517 56.100 -0.021 0.000 1.067 175 R CB 0.217 30.512 30.300 -0.010 0.000 1.078 175 R HN 0.547 nan 8.270 nan 0.000 0.516 176 K N 0.079 120.437 120.400 -0.069 0.000 2.469 176 K HA 0.494 4.810 4.320 -0.007 0.000 0.254 176 K C 0.135 176.641 176.600 -0.157 0.000 0.939 176 K CA -0.031 56.203 56.287 -0.087 0.000 0.812 176 K CB 2.909 35.373 32.500 -0.060 0.000 1.301 176 K HN 0.186 nan 8.250 nan 0.000 0.433 177 G N 1.592 110.276 108.800 -0.192 0.000 2.752 177 G HA2 -0.320 3.635 3.960 -0.007 0.000 0.234 177 G HA3 -0.320 3.635 3.960 -0.007 0.000 0.234 177 G C 0.612 175.178 174.900 -0.556 0.000 1.367 177 G CA 0.070 45.007 45.100 -0.272 0.000 0.879 177 G HN 0.692 nan 8.290 nan 0.000 0.563 178 R N 0.031 120.202 120.500 -0.548 0.000 2.211 178 R HA -0.060 4.276 4.340 -0.007 0.000 0.240 178 R C 3.050 179.043 176.300 -0.512 0.000 1.144 178 R CA 1.947 57.607 56.100 -0.733 0.000 0.992 178 R CB -0.445 29.726 30.300 -0.216 0.000 0.869 178 R HN 0.789 nan 8.270 nan 0.000 0.462 179 A N 1.085 123.715 122.820 -0.315 0.000 2.014 179 A HA -0.136 4.180 4.320 -0.007 0.000 0.218 179 A C 2.215 179.718 177.584 -0.136 0.000 1.163 179 A CA 1.479 53.415 52.037 -0.168 0.000 0.652 179 A CB -0.354 18.570 19.000 -0.127 0.000 0.808 179 A HN 0.412 nan 8.150 nan 0.000 0.449 180 S N -0.923 114.648 115.700 -0.215 0.000 2.419 180 S HA -0.201 4.265 4.470 -0.007 0.000 0.233 180 S C 1.762 176.391 174.600 0.049 0.000 1.016 180 S CA 1.162 59.305 58.200 -0.095 0.000 0.974 180 S CB -1.036 62.103 63.200 -0.102 0.000 0.786 180 S HN 0.689 nan 8.310 nan 0.000 0.492 181 Y N 1.340 121.637 120.300 -0.005 0.000 2.403 181 Y HA 0.048 4.594 4.550 -0.006 0.000 0.291 181 Y C 2.092 177.991 175.900 -0.002 0.000 1.143 181 Y CA 0.291 58.389 58.100 -0.004 0.000 1.257 181 Y CB -0.232 38.225 38.460 -0.006 0.000 0.984 181 Y HN 0.289 nan 8.280 nan 0.000 0.550 182 L N -0.546 120.757 121.223 0.132 0.000 2.558 182 L HA 0.093 4.429 4.340 -0.007 0.000 0.225 182 L C 1.862 178.771 176.870 0.064 0.000 1.128 182 L CA 0.671 55.560 54.840 0.080 0.000 0.868 182 L CB -1.393 40.696 42.059 0.049 0.000 1.006 182 L HN 0.406 nan 8.230 nan 0.000 0.454 183 G N 1.675 110.513 108.800 0.065 0.000 2.698 183 G HA2 -0.430 3.526 3.960 -0.007 0.000 0.337 183 G HA3 -0.430 3.526 3.960 -0.007 0.000 0.337 183 G C 0.860 175.782 174.900 0.037 0.000 1.286 183 G CA 0.933 46.061 45.100 0.046 0.000 1.000 183 G HN 0.401 nan 8.290 nan 0.000 0.547 184 E N 0.486 120.706 120.200 0.033 0.000 2.333 184 E HA -0.032 4.314 4.350 -0.007 0.000 0.198 184 E C 2.643 179.266 176.600 0.037 0.000 1.007 184 E CA 0.565 56.982 56.400 0.027 0.000 0.845 184 E CB -0.054 29.658 29.700 0.021 0.000 0.766 184 E HN 0.400 nan 8.360 nan 0.000 0.507 185 R N -0.075 120.456 120.500 0.052 0.000 2.299 185 R HA -0.007 4.329 4.340 -0.007 0.000 0.197 185 R C 2.137 178.518 176.300 0.134 0.000 0.971 185 R CA 0.892 57.040 56.100 0.081 0.000 1.030 185 R CB 0.125 30.468 30.300 0.072 0.000 0.932 185 R HN 0.146 nan 8.270 nan 0.000 0.477 186 S N 0.200 115.956 115.700 0.094 0.000 2.489 186 S HA 0.044 4.509 4.470 -0.007 0.000 0.228 186 S C 1.028 175.687 174.600 0.097 0.000 0.995 186 S CA 0.037 58.302 58.200 0.107 0.000 0.934 186 S CB -0.162 63.061 63.200 0.038 0.000 0.771 186 S HN 0.087 nan 8.310 nan 0.000 0.522 187 I N 2.364 122.960 120.570 0.043 0.000 2.556 187 I HA 0.415 4.581 4.170 -0.007 0.000 0.284 187 I C 1.504 177.565 176.117 -0.094 0.000 1.114 187 I CA 0.927 62.219 61.300 -0.013 0.000 1.418 187 I CB 0.541 38.530 38.000 -0.018 0.000 1.394 187 I HN 0.459 nan 8.210 nan 0.000 0.552 188 G N 4.278 112.984 108.800 -0.157 0.000 2.179 188 G HA2 -0.168 3.788 3.960 -0.007 0.000 0.220 188 G HA3 -0.168 3.788 3.960 -0.007 0.000 0.220 188 G C 0.014 174.603 174.900 -0.518 0.000 0.990 188 G CA -0.641 44.262 45.100 -0.329 0.000 0.646 188 G HN 0.654 nan 8.290 nan 0.000 0.517 189 H N 0.180 119.239 119.070 -0.018 0.000 2.689 189 H HA 0.437 4.989 4.556 -0.007 0.000 0.346 189 H C -0.067 175.237 175.328 -0.041 0.000 1.037 189 H CA -0.582 55.450 56.048 -0.026 0.000 1.234 189 H CB 1.515 31.259 29.762 -0.030 0.000 1.572 189 H HN 0.360 nan 8.280 nan 0.000 0.524 190 Q N 1.831 121.675 119.800 0.073 0.000 2.300 190 Q HA -0.023 4.313 4.340 -0.007 0.000 0.280 190 Q C -0.437 175.542 176.000 -0.036 0.000 1.033 190 Q CA -0.076 55.730 55.803 0.003 0.000 0.903 190 Q CB 0.591 29.327 28.738 -0.003 0.000 1.195 190 Q HN 0.510 nan 8.270 nan 0.000 0.386 191 D N 4.804 125.166 120.400 -0.063 0.000 2.417 191 D HA 0.036 4.672 4.640 -0.007 0.000 0.250 191 D C -1.869 174.341 176.300 -0.149 0.000 1.166 191 D CA -1.587 52.350 54.000 -0.106 0.000 0.881 191 D CB 1.202 41.938 40.800 -0.107 0.000 1.164 191 D HN 0.321 nan 8.370 nan 0.000 0.467 192 P HA -0.080 nan 4.420 nan 0.000 0.213 192 P C 1.359 178.501 177.300 -0.263 0.000 1.170 192 P CA 1.482 64.439 63.100 -0.238 0.000 0.898 192 P CB -0.055 31.425 31.700 -0.366 0.000 0.787 193 G N 0.121 108.674 108.800 -0.412 0.000 2.476 193 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.218 193 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.218 193 G C 1.710 176.599 174.900 -0.017 0.000 1.164 193 G CA 1.323 46.331 45.100 -0.154 0.000 0.768 193 G HN 0.372 nan 8.290 nan 0.000 0.560 194 A N -0.003 122.742 122.820 -0.125 0.000 1.972 194 A HA 0.018 4.334 4.320 -0.007 0.000 0.219 194 A C 2.524 180.004 177.584 -0.173 0.000 1.169 194 A CA 2.394 54.335 52.037 -0.159 0.000 0.635 194 A CB -0.726 18.187 19.000 -0.145 0.000 0.810 194 A HN 0.329 nan 8.150 nan 0.000 0.446 195 T N -0.057 114.391 114.554 -0.177 0.000 2.812 195 T HA -0.086 4.260 4.350 -0.007 0.000 0.264 195 T C 2.228 176.656 174.700 -0.454 0.000 1.042 195 T CA 1.471 63.361 62.100 -0.351 0.000 1.140 195 T CB -0.303 68.362 68.868 -0.338 0.000 0.870 195 T HN 0.491 nan 8.240 nan 0.000 0.445 196 S N 1.342 117.042 115.700 0.000 0.000 2.365 196 S HA -0.121 4.345 4.470 -0.007 0.000 0.225 196 S C 2.351 177.088 174.600 0.228 0.000 1.039 196 S CA 1.095 59.510 58.200 0.357 0.000 1.033 196 S CB -0.660 62.935 63.200 0.660 0.000 0.887 196 S HN 0.311 nan 8.310 nan 0.000 0.447 197 V N 2.377 122.324 119.914 0.054 0.000 2.407 197 V HA -0.219 3.897 4.120 -0.007 0.000 0.248 197 V C 2.294 178.305 176.094 -0.137 0.000 1.055 197 V CA 2.034 64.204 62.300 -0.215 0.000 1.049 197 V CB -0.717 30.628 31.823 -0.796 0.000 0.662 197 V HN 0.541 nan 8.190 nan 0.000 0.455 198 M N -0.676 118.822 119.600 -0.171 0.000 2.086 198 M HA -0.178 4.298 4.480 -0.007 0.000 0.261 198 M C 2.181 178.495 176.300 0.023 0.000 1.067 198 M CA 2.177 57.399 55.300 -0.130 0.000 1.116 198 M CB -0.251 32.215 32.600 -0.223 0.000 1.348 198 M HN 0.280 nan 8.290 nan 0.000 0.407 199 F N 1.113 121.048 119.950 -0.025 0.000 2.069 199 F HA -0.219 4.303 4.527 -0.009 0.000 0.298 199 F C 2.365 178.138 175.800 -0.044 0.000 1.113 199 F CA 1.570 59.492 58.000 -0.130 0.000 1.214 199 F CB -1.347 37.413 39.000 -0.400 0.000 0.978 199 F HN 0.204 nan 8.300 nan 0.000 0.474 200 M N -1.170 118.611 119.600 0.302 0.000 2.106 200 M HA -0.286 4.190 4.480 -0.007 0.000 0.259 200 M C 2.092 178.719 176.300 0.545 0.000 1.068 200 M CA 1.559 57.154 55.300 0.493 0.000 1.100 200 M CB -0.463 32.480 32.600 0.571 0.000 1.351 200 M HN 0.060 nan 8.290 nan 0.000 0.404 201 M N -0.508 119.268 119.600 0.293 0.000 2.288 201 M HA -0.103 4.373 4.480 -0.007 0.000 0.266 201 M C 1.967 178.321 176.300 0.090 0.000 1.072 201 M CA 1.558 56.953 55.300 0.158 0.000 1.132 201 M CB -1.133 31.506 32.600 0.064 0.000 1.386 201 M HN 0.348 nan 8.290 nan 0.000 0.432 202 Q N -0.436 119.433 119.800 0.116 0.000 2.079 202 Q HA -0.084 4.252 4.340 -0.007 0.000 0.200 202 Q C 2.071 178.122 176.000 0.084 0.000 0.974 202 Q CA 1.169 57.020 55.803 0.080 0.000 0.840 202 Q CB -0.009 28.786 28.738 0.095 0.000 0.898 202 Q HN 0.385 nan 8.270 nan 0.000 0.430 203 M N 0.068 119.762 119.600 0.157 0.000 2.175 203 M HA -0.113 4.363 4.480 -0.007 0.000 0.264 203 M C 2.140 178.580 176.300 0.234 0.000 1.063 203 M CA 1.132 56.559 55.300 0.213 0.000 1.119 203 M CB -0.857 31.910 32.600 0.279 0.000 1.377 203 M HN 0.296 nan 8.290 nan 0.000 0.415 204 L N 0.174 121.446 121.223 0.082 0.000 2.017 204 L HA -0.196 4.140 4.340 -0.007 0.000 0.208 204 L C 2.573 179.353 176.870 -0.149 0.000 1.073 204 L CA 1.603 56.226 54.840 -0.362 0.000 0.745 204 L CB -0.516 41.127 42.059 -0.694 0.000 0.894 204 L HN 0.277 nan 8.230 nan 0.000 0.432 205 A N -0.294 122.480 122.820 -0.077 0.000 1.883 205 A HA -0.260 4.056 4.320 -0.007 0.000 0.217 205 A C 2.091 179.664 177.584 -0.019 0.000 1.186 205 A CA 1.690 53.696 52.037 -0.051 0.000 0.624 205 A CB -0.744 18.236 19.000 -0.032 0.000 0.822 205 A HN 0.368 nan 8.150 nan 0.000 0.444 206 L N -0.381 120.847 121.223 0.009 0.000 1.961 206 L HA -0.118 4.218 4.340 -0.007 0.000 0.210 206 L C 2.990 179.882 176.870 0.036 0.000 1.072 206 L CA 2.186 57.040 54.840 0.023 0.000 0.749 206 L CB -1.222 40.857 42.059 0.034 0.000 0.889 206 L HN 0.417 nan 8.230 nan 0.000 0.432 207 A N -0.966 121.896 122.820 0.070 0.000 2.023 207 A HA -0.287 4.029 4.320 -0.007 0.000 0.223 207 A C 2.167 179.783 177.584 0.053 0.000 1.180 207 A CA 2.391 54.484 52.037 0.092 0.000 0.659 207 A CB -0.992 18.110 19.000 0.171 0.000 0.817 207 A HN 0.532 nan 8.150 nan 0.000 0.466 208 A N -1.689 121.141 122.820 0.017 0.000 2.348 208 A HA 0.313 4.629 4.320 -0.007 0.000 0.224 208 A C 0.985 178.572 177.584 0.005 0.000 1.227 208 A CA 0.303 52.344 52.037 0.006 0.000 0.885 208 A CB -0.129 18.855 19.000 -0.026 0.000 0.933 208 A HN 0.459 nan 8.150 nan 0.000 0.506 209 K N 1.436 121.840 120.400 0.007 0.000 2.436 209 K HA 0.030 4.346 4.320 -0.007 0.000 0.275 209 K C 0.656 177.260 176.600 0.007 0.000 0.999 209 K CA -0.179 56.110 56.287 0.003 0.000 0.980 209 K CB 0.392 32.895 32.500 0.004 0.000 0.919 209 K HN 0.423 nan 8.250 nan 0.000 0.484 210 E N 0.000 120.202 120.200 0.003 0.000 2.725 210 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 210 E CA 0.000 56.403 56.400 0.005 0.000 0.976 210 E CB 0.000 29.701 29.700 0.001 0.000 0.812 210 E HN 0.000 nan 8.360 nan 0.000 0.440