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 2f2u_1_B DATA FIRST_RESID 27 DATA SEQUENCE QRKLEALIRD PRSPINVESL LDGLNSLVLD LDFPALRKNK NIDNFLNRYE DATA SEQUENCE KIVKKIRGLQ MKAEDYDVVK VIGRGAFGEV QLVRHKASQK VYAMKLLSKF DATA SEQUENCE EMIKRSDSAF FWEERDIMAF ANSPWVVQLF CAFQDDKYLY MVMEYMPGGD DATA SEQUENCE LVNLMSNYDV PEKWAKFYTA EVVLALDAIH SMGLIHRDVK PDNMLLDKHG DATA SEQUENCE HLKLADFGTC MKMDETGMVH CDTAVGTPDY ISPEVLKSQG GDGYYGRECD DATA SEQUENCE WWSVGVFLFE MLVGDTPFYA DSLVGTYSKI MDHKNSLCFP EDAEISKHAK DATA SEQUENCE NLICAFLTDR EVRLGRNGVE EIKQHPFFKN DQWNWDNIRE TAAPVVPELS DATA SEQUENCE SDIDSSNFDD IXXXXXXXXT FPIPKAFVGN QLPFIGFTYY R 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 27 Q HA 0.000 nan 4.340 nan 0.000 0.214 27 Q C 0.000 176.003 176.000 0.005 0.000 1.003 27 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 27 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 28 R N 1.311 121.813 120.500 0.004 0.000 2.075 28 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 28 R C 1.748 178.051 176.300 0.005 0.000 1.114 28 R CA 1.531 57.634 56.100 0.005 0.000 0.972 28 R CB -0.059 30.244 30.300 0.004 0.000 0.869 28 R HN 0.342 nan 8.270 nan 0.000 0.437 29 K N 1.720 122.121 120.400 0.003 0.000 1.983 29 K HA -0.158 4.162 4.320 -0.000 0.000 0.225 29 K C 2.185 178.787 176.600 0.003 0.000 1.030 29 K CA 1.715 58.003 56.287 0.002 0.000 1.027 29 K CB -1.427 31.073 32.500 -0.000 0.000 0.757 29 K HN 0.195 nan 8.250 nan 0.000 0.444 30 L N 0.371 121.595 121.223 0.002 0.000 2.232 30 L HA -0.273 4.067 4.340 -0.000 0.000 0.219 30 L C 2.118 178.992 176.870 0.007 0.000 1.086 30 L CA 2.131 56.973 54.840 0.003 0.000 0.789 30 L CB -1.269 40.790 42.059 0.001 0.000 0.890 30 L HN 0.283 nan 8.230 nan 0.000 0.441 31 E N 1.007 121.213 120.200 0.009 0.000 2.333 31 E HA -0.220 4.130 4.350 -0.000 0.000 0.200 31 E C 2.272 178.881 176.600 0.015 0.000 1.010 31 E CA 1.007 57.415 56.400 0.013 0.000 0.841 31 E CB -0.294 29.414 29.700 0.013 0.000 0.757 31 E HN 0.800 nan 8.360 nan 0.000 0.508 32 A N 1.199 124.025 122.820 0.011 0.000 1.874 32 A HA -0.065 4.254 4.320 -0.000 0.000 0.214 32 A C 2.164 179.756 177.584 0.012 0.000 1.189 32 A CA 0.537 52.581 52.037 0.012 0.000 0.615 32 A CB -0.522 18.482 19.000 0.007 0.000 0.830 32 A HN 0.129 nan 8.150 nan 0.000 0.443 33 L N -0.605 120.623 121.223 0.008 0.000 2.034 33 L HA -0.279 4.061 4.340 -0.000 0.000 0.217 33 L C 2.353 179.233 176.870 0.018 0.000 1.077 33 L CA 1.585 56.429 54.840 0.006 0.000 0.769 33 L CB -0.667 41.393 42.059 0.001 0.000 0.890 33 L HN 0.332 nan 8.230 nan 0.000 0.435 34 I N -0.690 119.894 120.570 0.023 0.000 2.530 34 I HA -0.276 3.894 4.170 -0.000 0.000 0.257 34 I C 2.623 178.765 176.117 0.042 0.000 1.179 34 I CA 1.345 62.665 61.300 0.034 0.000 1.440 34 I CB -0.440 37.580 38.000 0.034 0.000 1.087 34 I HN 0.156 nan 8.210 nan 0.000 0.440 35 R N 0.222 120.744 120.500 0.036 0.000 2.140 35 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 35 R C 0.527 176.856 176.300 0.048 0.000 1.059 35 R CA 0.144 56.269 56.100 0.041 0.000 1.000 35 R CB 0.096 30.415 30.300 0.032 0.000 0.910 35 R HN 0.196 nan 8.270 nan 0.000 0.455 36 D N 0.784 121.206 120.400 0.037 0.000 2.434 36 D HA 0.001 4.641 4.640 -0.000 0.000 0.252 36 D C -1.822 174.514 176.300 0.061 0.000 1.185 36 D CA -1.735 52.285 54.000 0.034 0.000 0.886 36 D CB 1.601 42.402 40.800 0.002 0.000 1.148 36 D HN 0.010 nan 8.370 nan 0.000 0.483 37 P HA -0.037 nan 4.420 nan 0.000 0.223 37 P C 0.977 178.410 177.300 0.222 0.000 1.151 37 P CA 0.689 63.924 63.100 0.226 0.000 0.787 37 P CB 0.224 32.116 31.700 0.320 0.000 0.788 38 R N -0.690 119.782 120.500 -0.047 0.000 2.310 38 R HA 0.165 4.505 4.340 -0.000 0.000 0.202 38 R C 0.559 176.772 176.300 -0.145 0.000 0.933 38 R CA 0.013 55.909 56.100 -0.341 0.000 1.054 38 R CB -0.044 29.873 30.300 -0.637 0.000 0.985 38 R HN 0.054 nan 8.270 nan 0.000 0.489 39 S N 0.254 115.932 115.700 -0.036 0.000 2.565 39 S HA 0.215 4.685 4.470 -0.000 0.000 0.274 39 S C -1.789 172.820 174.600 0.015 0.000 1.309 39 S CA -1.692 56.496 58.200 -0.019 0.000 1.043 39 S CB 1.376 64.574 63.200 -0.002 0.000 0.939 39 S HN -0.022 nan 8.310 nan 0.000 0.504 40 P HA -0.009 nan 4.420 nan 0.000 0.218 40 P C 0.481 177.795 177.300 0.024 0.000 1.149 40 P CA 0.823 63.919 63.100 -0.006 0.000 0.817 40 P CB -0.109 31.563 31.700 -0.046 0.000 0.785 41 I N -3.508 117.075 120.570 0.023 0.000 3.637 41 I HA 0.262 4.432 4.170 -0.000 0.000 0.342 41 I C 0.067 176.213 176.117 0.048 0.000 1.545 41 I CA -1.853 59.468 61.300 0.035 0.000 1.126 41 I CB -1.498 36.514 38.000 0.020 0.000 1.375 41 I HN -0.206 nan 8.210 nan 0.000 0.467 42 N N 0.159 118.897 118.700 0.064 0.000 2.285 42 N HA 0.135 4.875 4.740 -0.000 0.000 0.262 42 N C 1.059 176.616 175.510 0.079 0.000 1.299 42 N CA -0.349 52.744 53.050 0.071 0.000 0.930 42 N CB 0.054 38.594 38.487 0.089 0.000 1.157 42 N HN -0.094 nan 8.380 nan 0.000 0.532 43 V N -0.334 119.629 119.914 0.082 0.000 2.332 43 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 43 V C 2.063 178.220 176.094 0.105 0.000 1.055 43 V CA 2.017 64.370 62.300 0.089 0.000 1.038 43 V CB -1.055 30.822 31.823 0.089 0.000 0.651 43 V HN 0.607 nan 8.190 nan 0.000 0.450 44 E N 0.218 120.485 120.200 0.111 0.000 2.077 44 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 44 E C 2.444 179.113 176.600 0.116 0.000 0.989 44 E CA 1.558 58.021 56.400 0.105 0.000 0.800 44 E CB -0.389 29.332 29.700 0.036 0.000 0.746 44 E HN 0.550 nan 8.360 nan 0.000 0.452 45 S N 0.279 116.052 115.700 0.121 0.000 2.355 45 S HA -0.087 4.383 4.470 -0.000 0.000 0.222 45 S C 1.946 176.616 174.600 0.117 0.000 1.031 45 S CA 0.818 59.099 58.200 0.135 0.000 0.993 45 S CB -0.274 62.999 63.200 0.121 0.000 0.859 45 S HN 0.166 nan 8.310 nan 0.000 0.453 46 L N 1.070 122.349 121.223 0.094 0.000 2.042 46 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 46 L C 2.311 179.232 176.870 0.086 0.000 1.076 46 L CA 1.137 56.024 54.840 0.077 0.000 0.749 46 L CB -0.657 41.442 42.059 0.066 0.000 0.893 46 L HN 0.279 nan 8.230 nan 0.000 0.432 47 L N -0.547 120.736 121.223 0.100 0.000 2.083 47 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 47 L C 2.224 179.167 176.870 0.123 0.000 1.083 47 L CA 0.974 55.880 54.840 0.109 0.000 0.752 47 L CB -0.566 41.566 42.059 0.122 0.000 0.899 47 L HN 0.267 nan 8.230 nan 0.000 0.433 48 D N 0.063 120.547 120.400 0.142 0.000 2.144 48 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 48 D C 2.102 178.494 176.300 0.153 0.000 0.984 48 D CA 1.415 55.517 54.000 0.169 0.000 0.834 48 D CB -0.308 40.618 40.800 0.210 0.000 0.955 48 D HN 0.332 nan 8.370 nan 0.000 0.465 49 G N 0.822 109.698 108.800 0.127 0.000 2.446 49 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 49 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 49 G C 1.600 176.553 174.900 0.088 0.000 1.168 49 G CA 0.718 45.879 45.100 0.101 0.000 0.771 49 G HN 0.265 nan 8.290 nan 0.000 0.551 50 L N 1.103 122.372 121.223 0.078 0.000 2.027 50 L HA 0.019 4.359 4.340 -0.000 0.000 0.206 50 L C 2.361 179.297 176.870 0.109 0.000 1.074 50 L CA 2.410 57.293 54.840 0.072 0.000 0.745 50 L CB -0.835 41.246 42.059 0.037 0.000 0.898 50 L HN 0.316 nan 8.230 nan 0.000 0.433 51 N N -1.319 117.449 118.700 0.114 0.000 2.120 51 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 51 N C 1.820 177.407 175.510 0.129 0.000 1.024 51 N CA 1.668 54.790 53.050 0.120 0.000 0.852 51 N CB -0.121 38.445 38.487 0.131 0.000 1.003 51 N HN 0.353 nan 8.380 nan 0.000 0.424 52 S N -0.300 115.486 115.700 0.144 0.000 2.402 52 S HA -0.040 4.430 4.470 -0.000 0.000 0.229 52 S C 1.606 176.298 174.600 0.154 0.000 1.021 52 S CA 0.477 58.769 58.200 0.153 0.000 0.974 52 S CB -0.284 63.018 63.200 0.171 0.000 0.800 52 S HN 0.333 nan 8.310 nan 0.000 0.484 53 L N 1.574 122.887 121.223 0.150 0.000 2.044 53 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 53 L C 2.166 179.160 176.870 0.207 0.000 1.075 53 L CA 1.519 56.456 54.840 0.162 0.000 0.747 53 L CB -0.770 41.334 42.059 0.076 0.000 0.903 53 L HN 0.101 nan 8.230 nan 0.000 0.435 54 V N -0.329 119.712 119.914 0.212 0.000 2.343 54 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 54 V C 2.597 178.715 176.094 0.041 0.000 1.051 54 V CA 1.879 64.278 62.300 0.165 0.000 1.036 54 V CB -0.482 31.403 31.823 0.104 0.000 0.654 54 V HN 0.415 nan 8.190 nan 0.000 0.451 55 L N -0.362 120.885 121.223 0.039 0.000 2.083 55 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 55 L C 2.065 178.878 176.870 -0.096 0.000 1.083 55 L CA 1.498 56.321 54.840 -0.030 0.000 0.752 55 L CB -0.521 41.570 42.059 0.054 0.000 0.899 55 L HN 0.375 nan 8.230 nan 0.000 0.433 56 D N -0.655 119.779 120.400 0.057 0.000 2.349 56 D HA 0.028 4.668 4.640 -0.000 0.000 0.215 56 D C 2.035 178.492 176.300 0.261 0.000 1.016 56 D CA 0.670 54.777 54.000 0.178 0.000 0.870 56 D CB 0.565 41.479 40.800 0.191 0.000 0.917 56 D HN 0.334 nan 8.370 nan 0.000 0.524 57 L N -0.244 121.039 121.223 0.100 0.000 2.537 57 L HA 0.105 4.445 4.340 -0.000 0.000 0.224 57 L C 0.685 177.518 176.870 -0.062 0.000 1.065 57 L CA -0.056 54.874 54.840 0.151 0.000 0.860 57 L CB 0.503 42.677 42.059 0.190 0.000 1.086 57 L HN -0.246 nan 8.230 nan 0.000 0.482 58 D N 1.068 121.265 120.400 -0.337 0.000 2.541 58 D HA 0.137 4.777 4.640 -0.000 0.000 0.231 58 D C -1.026 174.892 176.300 -0.637 0.000 1.163 58 D CA 0.367 54.149 54.000 -0.363 0.000 1.077 58 D CB -0.349 40.288 40.800 -0.271 0.000 1.110 58 D HN -0.168 nan 8.370 nan 0.000 0.499 59 F N 1.555 121.549 119.950 0.074 0.000 2.619 59 F HA 0.310 4.837 4.527 -0.000 0.000 0.308 59 F C -1.501 174.331 175.800 0.053 0.000 1.097 59 F CA -2.267 55.767 58.000 0.056 0.000 0.953 59 F CB 1.537 40.568 39.000 0.052 0.000 1.287 59 F HN -0.039 nan 8.300 nan 0.000 0.446 60 P HA -0.240 nan 4.420 nan 0.000 0.215 60 P C 1.413 178.790 177.300 0.128 0.000 1.163 60 P CA 2.920 66.106 63.100 0.145 0.000 0.894 60 P CB 0.154 31.922 31.700 0.114 0.000 0.791 61 A N -0.588 122.309 122.820 0.128 0.000 1.883 61 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 61 A C 2.156 179.810 177.584 0.117 0.000 1.186 61 A CA 1.619 53.714 52.037 0.096 0.000 0.624 61 A CB -1.633 17.405 19.000 0.064 0.000 0.822 61 A HN 0.067 nan 8.150 nan 0.000 0.444 62 L N -0.901 120.428 121.223 0.176 0.000 2.093 62 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 62 L C 2.413 179.366 176.870 0.140 0.000 1.085 62 L CA 1.569 56.519 54.840 0.184 0.000 0.755 62 L CB -1.218 41.013 42.059 0.287 0.000 0.904 62 L HN 0.421 nan 8.230 nan 0.000 0.435 63 R N -0.155 120.424 120.500 0.133 0.000 2.339 63 R HA -0.095 4.245 4.340 -0.000 0.000 0.199 63 R C 1.988 178.334 176.300 0.076 0.000 1.018 63 R CA 0.229 56.388 56.100 0.098 0.000 1.036 63 R CB 0.087 30.439 30.300 0.086 0.000 0.899 63 R HN 0.317 nan 8.270 nan 0.000 0.473 64 K N 0.415 120.859 120.400 0.073 0.000 2.103 64 K HA -0.076 4.244 4.320 -0.000 0.000 0.204 64 K C 0.837 177.467 176.600 0.049 0.000 1.052 64 K CA 0.499 56.819 56.287 0.055 0.000 0.945 64 K CB -0.040 32.491 32.500 0.051 0.000 0.722 64 K HN 0.042 nan 8.250 nan 0.000 0.443 65 N N 2.032 120.764 118.700 0.054 0.000 2.447 65 N HA -0.083 4.657 4.740 -0.000 0.000 0.263 65 N C 0.405 175.944 175.510 0.048 0.000 1.226 65 N CA 0.394 53.470 53.050 0.044 0.000 0.906 65 N CB 0.932 39.444 38.487 0.042 0.000 1.060 65 N HN 0.160 nan 8.380 nan 0.000 0.468 66 K N 3.081 123.506 120.400 0.040 0.000 2.211 66 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 66 K C 0.839 177.472 176.600 0.056 0.000 1.050 66 K CA 0.767 57.081 56.287 0.044 0.000 0.945 66 K CB 0.065 32.586 32.500 0.034 0.000 0.732 66 K HN 0.330 nan 8.250 nan 0.000 0.451 67 N N 1.695 120.425 118.700 0.049 0.000 2.080 67 N HA -0.053 4.687 4.740 -0.000 0.000 0.189 67 N C 1.901 177.473 175.510 0.104 0.000 1.036 67 N CA 1.221 54.306 53.050 0.057 0.000 0.846 67 N CB -0.244 38.251 38.487 0.014 0.000 1.015 67 N HN 0.201 nan 8.380 nan 0.000 0.423 68 I N 0.939 121.560 120.570 0.084 0.000 2.286 68 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 68 I C 2.055 178.279 176.117 0.179 0.000 1.115 68 I CA 1.176 62.555 61.300 0.131 0.000 1.392 68 I CB -0.207 37.847 38.000 0.091 0.000 1.065 68 I HN 0.151 nan 8.210 nan 0.000 0.418 69 D N 0.858 121.329 120.400 0.119 0.000 2.123 69 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 69 D C 1.768 178.120 176.300 0.086 0.000 0.976 69 D CA 1.019 55.075 54.000 0.093 0.000 0.831 69 D CB 0.023 40.861 40.800 0.064 0.000 0.974 69 D HN 0.312 nan 8.370 nan 0.000 0.469 70 N N 0.288 119.048 118.700 0.100 0.000 2.216 70 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 70 N C 1.815 177.396 175.510 0.118 0.000 1.017 70 N CA 0.362 53.462 53.050 0.084 0.000 0.861 70 N CB -0.673 37.862 38.487 0.080 0.000 0.986 70 N HN 0.261 nan 8.380 nan 0.000 0.428 71 F N 2.352 122.339 119.950 0.062 0.000 2.069 71 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 71 F C 2.120 178.008 175.800 0.146 0.000 1.113 71 F CA 1.138 59.206 58.000 0.114 0.000 1.214 71 F CB -0.517 38.527 39.000 0.072 0.000 0.978 71 F HN -0.102 nan 8.300 nan 0.000 0.474 72 L N 0.373 121.562 121.223 -0.056 0.000 2.042 72 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 72 L C 2.294 179.075 176.870 -0.147 0.000 1.076 72 L CA 1.481 56.233 54.840 -0.147 0.000 0.749 72 L CB -0.973 41.094 42.059 0.014 0.000 0.893 72 L HN 0.222 nan 8.230 nan 0.000 0.432 73 N N 0.375 119.027 118.700 -0.081 0.000 2.205 73 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 73 N C 1.845 177.271 175.510 -0.139 0.000 1.015 73 N CA 1.198 54.199 53.050 -0.082 0.000 0.862 73 N CB -0.177 38.284 38.487 -0.043 0.000 0.986 73 N HN 0.438 nan 8.380 nan 0.000 0.429 74 R N -1.108 119.274 120.500 -0.196 0.000 2.161 74 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 74 R C 1.005 176.976 176.300 -0.548 0.000 1.055 74 R CA 0.707 56.607 56.100 -0.332 0.000 0.996 74 R CB 0.039 30.142 30.300 -0.327 0.000 0.901 74 R HN 0.333 nan 8.270 nan 0.000 0.456 75 Y N 0.090 120.175 120.300 -0.358 0.000 2.467 75 Y HA 0.167 4.717 4.550 -0.000 0.000 0.259 75 Y C 1.873 177.646 175.900 -0.212 0.000 1.084 75 Y CA -0.275 57.634 58.100 -0.317 0.000 1.275 75 Y CB 0.533 38.684 38.460 -0.515 0.000 1.208 75 Y HN -0.050 nan 8.280 nan 0.000 0.511 76 E N 1.101 121.253 120.200 -0.079 0.000 2.035 76 E HA -0.350 4.000 4.350 -0.000 0.000 0.204 76 E C 1.916 178.501 176.600 -0.025 0.000 1.025 76 E CA 2.003 58.377 56.400 -0.044 0.000 0.835 76 E CB -0.105 29.563 29.700 -0.053 0.000 0.764 76 E HN 0.280 nan 8.360 nan 0.000 0.457 77 K N 0.373 120.746 120.400 -0.045 0.000 2.044 77 K HA -0.230 4.089 4.320 -0.000 0.000 0.210 77 K C 2.197 178.785 176.600 -0.020 0.000 1.049 77 K CA 1.584 57.850 56.287 -0.035 0.000 0.927 77 K CB -0.227 32.242 32.500 -0.051 0.000 0.713 77 K HN 0.067 nan 8.250 nan 0.000 0.443 78 I N 0.271 120.827 120.570 -0.024 0.000 2.439 78 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 78 I C 1.587 177.732 176.117 0.047 0.000 1.139 78 I CA 1.034 62.337 61.300 0.005 0.000 1.438 78 I CB 0.070 38.064 38.000 -0.010 0.000 1.085 78 I HN -0.032 nan 8.210 nan 0.000 0.427 79 V N 0.701 120.655 119.914 0.067 0.000 2.626 79 V HA -0.225 3.895 4.120 -0.000 0.000 0.252 79 V C 2.432 178.559 176.094 0.055 0.000 1.067 79 V CA 1.709 64.056 62.300 0.078 0.000 1.081 79 V CB -0.847 31.026 31.823 0.083 0.000 0.686 79 V HN 0.409 nan 8.190 nan 0.000 0.468 80 K N -0.053 120.368 120.400 0.035 0.000 2.098 80 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 80 K C 2.235 178.849 176.600 0.023 0.000 1.051 80 K CA 0.865 57.168 56.287 0.027 0.000 0.957 80 K CB -0.129 32.380 32.500 0.014 0.000 0.738 80 K HN 0.279 nan 8.250 nan 0.000 0.447 81 K N 1.439 121.849 120.400 0.017 0.000 2.044 81 K HA -0.162 4.157 4.320 -0.000 0.000 0.210 81 K C 1.980 178.591 176.600 0.018 0.000 1.049 81 K CA 1.440 57.734 56.287 0.011 0.000 0.927 81 K CB -0.091 32.412 32.500 0.006 0.000 0.713 81 K HN 0.052 nan 8.250 nan 0.000 0.443 82 I N 0.269 120.858 120.570 0.032 0.000 2.252 82 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 82 I C 2.712 178.857 176.117 0.046 0.000 1.102 82 I CA 0.967 62.292 61.300 0.042 0.000 1.385 82 I CB -0.254 37.784 38.000 0.064 0.000 1.064 82 I HN 0.236 nan 8.210 nan 0.000 0.414 83 R N 1.088 121.620 120.500 0.053 0.000 2.091 83 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 83 R C 2.278 178.600 176.300 0.037 0.000 1.136 83 R CA 1.842 57.978 56.100 0.060 0.000 0.959 83 R CB -0.576 29.762 30.300 0.064 0.000 0.856 83 R HN 0.427 nan 8.270 nan 0.000 0.437 84 G N 0.476 109.288 108.800 0.020 0.000 2.443 84 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 84 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 84 G C 1.300 176.188 174.900 -0.019 0.000 1.131 84 G CA 0.380 45.480 45.100 -0.001 0.000 0.775 84 G HN 0.275 nan 8.290 nan 0.000 0.547 85 L N 0.290 121.506 121.223 -0.012 0.000 2.591 85 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 85 L C 1.435 178.281 176.870 -0.040 0.000 1.133 85 L CA -0.097 54.726 54.840 -0.028 0.000 0.880 85 L CB -0.200 41.849 42.059 -0.017 0.000 1.033 85 L HN 0.438 nan 8.230 nan 0.000 0.450 86 Q N -0.429 119.360 119.800 -0.019 0.000 2.306 86 Q HA 0.444 4.784 4.340 -0.000 0.000 0.269 86 Q C -0.216 175.739 176.000 -0.075 0.000 1.053 86 Q CA -1.122 54.671 55.803 -0.017 0.000 0.879 86 Q CB 1.596 30.396 28.738 0.104 0.000 1.344 86 Q HN -0.087 nan 8.270 nan 0.000 0.464 87 M N 2.341 121.880 119.600 -0.101 0.000 2.243 87 M HA -0.043 4.437 4.480 -0.000 0.000 0.365 87 M C -1.137 174.828 176.300 -0.559 0.000 1.327 87 M CA 1.351 56.465 55.300 -0.310 0.000 0.918 87 M CB 0.123 32.618 32.600 -0.175 0.000 1.894 87 M HN 0.678 nan 8.290 nan 0.000 0.473 88 K N 3.837 123.838 120.400 -0.666 0.000 2.555 88 K HA 0.759 5.079 4.320 -0.000 0.000 0.279 88 K C 0.103 176.497 176.600 -0.343 0.000 0.986 88 K CA -0.558 55.430 56.287 -0.498 0.000 0.880 88 K CB 0.763 33.165 32.500 -0.164 0.000 1.474 88 K HN 0.464 nan 8.250 nan 0.000 0.433 89 A N 0.852 123.605 122.820 -0.112 0.000 1.997 89 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 89 A C 1.542 179.152 177.584 0.043 0.000 1.172 89 A CA 2.006 54.019 52.037 -0.040 0.000 0.645 89 A CB -0.832 18.116 19.000 -0.086 0.000 0.813 89 A HN 0.824 nan 8.150 nan 0.000 0.454 90 E N 0.600 120.779 120.200 -0.034 0.000 2.265 90 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 90 E C 0.996 177.509 176.600 -0.146 0.000 0.996 90 E CA 1.062 57.425 56.400 -0.062 0.000 0.832 90 E CB -0.244 29.413 29.700 -0.071 0.000 0.756 90 E HN 0.613 nan 8.360 nan 0.000 0.491 91 D N -0.915 119.332 120.400 -0.255 0.000 2.363 91 D HA -0.063 4.577 4.640 -0.000 0.000 0.220 91 D C -0.258 175.551 176.300 -0.819 0.000 0.994 91 D CA 0.541 54.193 54.000 -0.581 0.000 0.890 91 D CB 0.051 40.382 40.800 -0.782 0.000 0.906 91 D HN 0.248 nan 8.370 nan 0.000 0.530 92 Y N 0.498 120.664 120.300 -0.223 0.000 2.485 92 Y HA 0.301 4.851 4.550 -0.000 0.000 0.345 92 Y C 0.296 176.146 175.900 -0.083 0.000 0.998 92 Y CA -1.188 56.831 58.100 -0.135 0.000 1.059 92 Y CB 1.509 39.943 38.460 -0.044 0.000 1.234 92 Y HN -0.325 nan 8.280 nan 0.000 0.461 93 D N 1.566 122.020 120.400 0.090 0.000 2.168 93 D HA 0.323 4.963 4.640 -0.000 0.000 0.246 93 D C -0.808 175.526 176.300 0.057 0.000 1.050 93 D CA -0.313 53.713 54.000 0.043 0.000 0.857 93 D CB 2.330 43.134 40.800 0.006 0.000 1.169 93 D HN 0.168 nan 8.370 nan 0.000 0.453 94 V N 3.031 122.965 119.914 0.033 0.000 2.408 94 V HA 0.026 4.146 4.120 -0.000 0.000 0.267 94 V C 1.455 177.545 176.094 -0.007 0.000 1.047 94 V CA -0.306 62.002 62.300 0.013 0.000 0.937 94 V CB 1.329 33.156 31.823 0.007 0.000 0.999 94 V HN 0.400 nan 8.190 nan 0.000 0.472 95 V N 4.478 124.377 119.914 -0.026 0.000 2.426 95 V HA 0.112 4.232 4.120 -0.000 0.000 0.242 95 V C 0.645 176.716 176.094 -0.038 0.000 1.036 95 V CA 1.497 63.773 62.300 -0.039 0.000 1.044 95 V CB -0.392 31.389 31.823 -0.070 0.000 0.688 95 V HN 1.053 nan 8.190 nan 0.000 0.462 96 K N -1.726 118.644 120.400 -0.051 0.000 2.736 96 K HA 0.360 4.680 4.320 -0.000 0.000 0.290 96 K C -1.806 174.766 176.600 -0.048 0.000 1.033 96 K CA -0.796 55.468 56.287 -0.037 0.000 0.852 96 K CB 1.688 34.172 32.500 -0.026 0.000 1.494 96 K HN -0.195 nan 8.250 nan 0.000 0.378 97 V N 2.653 122.552 119.914 -0.025 0.000 2.461 97 V HA 0.216 4.336 4.120 -0.000 0.000 0.275 97 V C 1.150 177.233 176.094 -0.018 0.000 1.047 97 V CA -0.276 62.013 62.300 -0.019 0.000 0.955 97 V CB 0.599 32.424 31.823 0.003 0.000 0.988 97 V HN 0.778 nan 8.190 nan 0.000 0.471 98 I N 1.287 121.829 120.570 -0.046 0.000 4.154 98 I HA 0.669 4.839 4.170 -0.000 0.000 0.334 98 I C 0.721 176.873 176.117 0.058 0.000 1.371 98 I CA 0.030 61.288 61.300 -0.071 0.000 1.110 98 I CB 0.744 38.513 38.000 -0.386 0.000 1.085 98 I HN 0.606 nan 8.210 nan 0.000 0.398 99 G N 1.752 110.618 108.800 0.109 0.000 2.759 99 G HA2 0.670 4.630 3.960 -0.000 0.000 0.297 99 G HA3 0.670 4.630 3.960 -0.000 0.000 0.297 99 G C -1.692 173.366 174.900 0.262 0.000 1.434 99 G CA -0.773 44.492 45.100 0.274 0.000 0.980 99 G HN 0.231 nan 8.290 nan 0.000 0.531 100 R N 1.133 121.769 120.500 0.227 0.000 2.523 100 R HA 0.626 4.966 4.340 -0.000 0.000 0.278 100 R C -0.305 175.794 176.300 -0.334 0.000 1.150 100 R CA 0.138 56.226 56.100 -0.019 0.000 0.987 100 R CB 1.222 31.512 30.300 -0.016 0.000 1.232 100 R HN 1.371 nan 8.270 nan 0.000 0.424 101 G N 1.143 109.535 108.800 -0.680 0.000 2.562 101 G HA2 0.376 4.336 3.960 -0.000 0.000 0.190 101 G HA3 0.376 4.336 3.960 -0.000 0.000 0.190 101 G C -0.014 174.512 174.900 -0.623 0.000 1.196 101 G CA 0.044 44.674 45.100 -0.783 0.000 0.986 101 G HN 0.541 nan 8.290 nan 0.000 0.512 102 A N -0.371 122.102 122.820 -0.579 0.000 1.969 102 A HA 0.223 4.543 4.320 -0.000 0.000 0.218 102 A C 1.903 179.344 177.584 -0.238 0.000 1.169 102 A CA 2.272 54.116 52.037 -0.321 0.000 0.635 102 A CB -0.839 18.042 19.000 -0.197 0.000 0.810 102 A HN 1.198 nan 8.150 nan 0.000 0.445 103 F N -1.150 118.787 119.950 -0.022 0.000 2.769 103 F HA 0.494 5.021 4.527 -0.000 0.000 0.304 103 F C 0.864 176.693 175.800 0.047 0.000 1.158 103 F CA -0.782 57.230 58.000 0.019 0.000 1.398 103 F CB -1.279 37.726 39.000 0.009 0.000 1.094 103 F HN 0.476 nan 8.300 nan 0.000 0.553 104 G N 0.850 109.681 108.800 0.052 0.000 2.710 104 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.668 104 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.668 104 G C -1.160 173.782 174.900 0.069 0.000 1.320 104 G CA -0.579 44.569 45.100 0.081 0.000 0.860 104 G HN 0.695 nan 8.290 nan 0.000 0.538 105 E N -0.720 119.499 120.200 0.032 0.000 2.130 105 E HA 0.548 4.898 4.350 -0.000 0.000 0.284 105 E C -0.054 176.570 176.600 0.041 0.000 1.018 105 E CA -0.704 55.711 56.400 0.024 0.000 0.817 105 E CB 1.224 30.905 29.700 -0.032 0.000 1.078 105 E HN 0.717 nan 8.360 nan 0.000 0.396 106 V N 5.513 125.482 119.914 0.091 0.000 2.398 106 V HA 0.306 4.426 4.120 -0.000 0.000 0.286 106 V C -0.228 175.865 176.094 -0.001 0.000 1.026 106 V CA -0.665 61.666 62.300 0.052 0.000 0.868 106 V CB 1.418 33.291 31.823 0.085 0.000 0.982 106 V HN 0.752 nan 8.190 nan 0.000 0.443 107 Q N 2.999 122.782 119.800 -0.029 0.000 2.342 107 Q HA 0.576 4.916 4.340 -0.000 0.000 0.267 107 Q C -1.049 174.899 176.000 -0.087 0.000 1.038 107 Q CA -1.003 54.768 55.803 -0.054 0.000 0.832 107 Q CB 2.836 31.549 28.738 -0.043 0.000 1.323 107 Q HN 0.602 nan 8.270 nan 0.000 0.448 108 L N 3.753 124.892 121.223 -0.141 0.000 2.315 108 L HA 0.417 4.757 4.340 -0.000 0.000 0.283 108 L C -0.820 175.970 176.870 -0.133 0.000 1.089 108 L CA -0.040 54.658 54.840 -0.237 0.000 0.833 108 L CB 0.654 42.516 42.059 -0.327 0.000 1.170 108 L HN 0.519 nan 8.230 nan 0.000 0.442 109 V N 3.154 123.023 119.914 -0.074 0.000 3.141 109 V HA 0.724 4.844 4.120 -0.000 0.000 0.312 109 V C -0.670 175.491 176.094 0.112 0.000 1.157 109 V CA -1.073 61.254 62.300 0.045 0.000 1.041 109 V CB 1.947 33.838 31.823 0.112 0.000 1.071 109 V HN 0.867 nan 8.190 nan 0.000 0.441 110 R N 1.212 121.811 120.500 0.166 0.000 2.451 110 R HA 0.354 4.694 4.340 -0.000 0.000 0.307 110 R C -0.737 175.688 176.300 0.208 0.000 0.965 110 R CA -0.629 55.563 56.100 0.154 0.000 0.865 110 R CB 0.897 31.219 30.300 0.037 0.000 1.174 110 R HN 1.120 nan 8.270 nan 0.000 0.455 111 H N 4.579 123.775 119.070 0.210 0.000 3.070 111 H HA -0.015 4.541 4.556 -0.000 0.000 0.313 111 H C 0.182 175.433 175.328 -0.129 0.000 0.997 111 H CA 1.232 57.225 56.048 -0.091 0.000 1.438 111 H CB 1.012 30.783 29.762 0.014 0.000 1.455 111 H HN 0.635 nan 8.280 nan 0.000 0.575 112 K N 3.694 123.819 120.400 -0.459 0.000 2.057 112 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 112 K C 2.105 178.660 176.600 -0.074 0.000 1.050 112 K CA 1.190 57.344 56.287 -0.222 0.000 0.935 112 K CB 0.132 32.478 32.500 -0.256 0.000 0.715 112 K HN 0.625 nan 8.250 nan 0.000 0.439 113 A N 1.557 124.372 122.820 -0.008 0.000 1.832 113 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 113 A C 2.233 179.885 177.584 0.113 0.000 1.200 113 A CA 2.231 54.325 52.037 0.094 0.000 0.610 113 A CB -0.817 18.273 19.000 0.150 0.000 0.842 113 A HN 0.389 nan 8.150 nan 0.000 0.444 114 S N -2.563 113.249 115.700 0.188 0.000 2.453 114 S HA -0.089 4.380 4.470 -0.000 0.000 0.231 114 S C 0.947 175.562 174.600 0.024 0.000 1.005 114 S CA 1.202 59.407 58.200 0.009 0.000 0.949 114 S CB -0.122 62.986 63.200 -0.154 0.000 0.774 114 S HN 0.516 nan 8.310 nan 0.000 0.510 115 Q N -0.421 119.425 119.800 0.076 0.000 2.416 115 Q HA -0.147 4.193 4.340 -0.000 0.000 0.235 115 Q C -0.686 175.307 176.000 -0.012 0.000 0.773 115 Q CA 1.209 57.027 55.803 0.026 0.000 1.286 115 Q CB -1.855 26.881 28.738 -0.004 0.000 1.556 115 Q HN 0.736 nan 8.270 nan 0.000 0.650 116 K N 0.369 120.757 120.400 -0.020 0.000 2.154 116 K HA 0.496 4.816 4.320 -0.000 0.000 0.264 116 K C 0.268 176.698 176.600 -0.283 0.000 1.008 116 K CA -0.361 55.813 56.287 -0.189 0.000 0.937 116 K CB 1.273 33.605 32.500 -0.279 0.000 1.002 116 K HN -0.151 nan 8.250 nan 0.000 0.469 117 V N 3.240 122.896 119.914 -0.430 0.000 2.472 117 V HA 0.333 4.453 4.120 -0.000 0.000 0.290 117 V C -0.929 174.817 176.094 -0.579 0.000 1.037 117 V CA -0.422 61.664 62.300 -0.355 0.000 0.908 117 V CB 0.323 32.009 31.823 -0.228 0.000 0.985 117 V HN 0.589 nan 8.190 nan 0.000 0.454 118 Y N 1.530 121.829 120.300 -0.002 0.000 2.669 118 Y HA 0.773 5.323 4.550 -0.000 0.000 0.335 118 Y C 0.183 176.077 175.900 -0.010 0.000 1.116 118 Y CA -1.041 57.098 58.100 0.065 0.000 1.081 118 Y CB 1.882 40.409 38.460 0.111 0.000 1.297 118 Y HN 0.608 nan 8.280 nan 0.000 0.484 119 A N 1.805 124.799 122.820 0.289 0.000 2.287 119 A HA 0.727 5.046 4.320 -0.000 0.000 0.317 119 A C -1.037 176.616 177.584 0.117 0.000 1.220 119 A CA -0.570 51.555 52.037 0.146 0.000 0.835 119 A CB 0.550 19.676 19.000 0.209 0.000 1.180 119 A HN 0.768 nan 8.150 nan 0.000 0.500 120 M N 3.282 122.899 119.600 0.029 0.000 2.243 120 M HA 0.420 4.900 4.480 -0.000 0.000 0.324 120 M C -0.494 175.799 176.300 -0.011 0.000 1.031 120 M CA -0.388 54.905 55.300 -0.013 0.000 0.949 120 M CB 1.190 33.734 32.600 -0.092 0.000 1.615 120 M HN 0.682 nan 8.290 nan 0.000 0.430 121 K N 4.504 124.899 120.400 -0.008 0.000 2.156 121 K HA 0.580 4.900 4.320 -0.000 0.000 0.271 121 K C -1.865 174.668 176.600 -0.111 0.000 0.995 121 K CA -0.580 55.698 56.287 -0.015 0.000 0.890 121 K CB 0.961 33.481 32.500 0.032 0.000 1.073 121 K HN 0.651 nan 8.250 nan 0.000 0.454 122 L N 5.150 126.275 121.223 -0.164 0.000 2.322 122 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 122 L C -0.838 175.912 176.870 -0.199 0.000 1.014 122 L CA -0.394 54.233 54.840 -0.354 0.000 0.815 122 L CB 1.590 43.337 42.059 -0.520 0.000 1.247 122 L HN 0.505 nan 8.230 nan 0.000 0.421 123 L N 2.113 123.197 121.223 -0.233 0.000 2.343 123 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 123 L C 0.136 176.919 176.870 -0.145 0.000 0.996 123 L CA -0.417 54.330 54.840 -0.155 0.000 0.831 123 L CB 1.982 43.871 42.059 -0.282 0.000 1.232 123 L HN 0.609 nan 8.230 nan 0.000 0.413 124 S N 2.220 117.881 115.700 -0.066 0.000 2.531 124 S HA 0.142 4.612 4.470 -0.000 0.000 0.279 124 S C 1.059 175.475 174.600 -0.306 0.000 1.305 124 S CA -0.226 57.841 58.200 -0.221 0.000 1.058 124 S CB 0.853 63.950 63.200 -0.172 0.000 0.899 124 S HN 0.655 nan 8.310 nan 0.000 0.493 125 K N 3.290 123.450 120.400 -0.400 0.000 2.031 125 K HA -0.040 4.280 4.320 -0.000 0.000 0.205 125 K C 1.766 178.314 176.600 -0.087 0.000 1.049 125 K CA 1.679 57.780 56.287 -0.310 0.000 0.939 125 K CB -0.314 31.958 32.500 -0.379 0.000 0.717 125 K HN 0.867 nan 8.250 nan 0.000 0.438 126 F N 1.789 121.412 119.950 -0.545 0.000 2.202 126 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 126 F C 1.716 177.321 175.800 -0.324 0.000 1.082 126 F CA 1.047 58.566 58.000 -0.802 0.000 1.313 126 F CB -0.121 38.242 39.000 -1.062 0.000 1.024 126 F HN -0.105 nan 8.300 nan 0.000 0.495 127 E N 0.830 120.529 120.200 -0.836 0.000 2.208 127 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 127 E C 2.064 178.515 176.600 -0.250 0.000 0.988 127 E CA 1.109 57.095 56.400 -0.689 0.000 0.828 127 E CB -0.304 29.035 29.700 -0.601 0.000 0.763 127 E HN 0.606 nan 8.360 nan 0.000 0.478 128 M N -0.512 119.048 119.600 -0.066 0.000 2.495 128 M HA 0.052 4.532 4.480 -0.000 0.000 0.237 128 M C 1.271 177.679 176.300 0.179 0.000 1.131 128 M CA 0.124 55.507 55.300 0.139 0.000 1.032 128 M CB 0.517 33.305 32.600 0.313 0.000 1.513 128 M HN 0.000 nan 8.290 nan 0.000 0.488 129 I N 0.131 120.790 120.570 0.148 0.000 2.685 129 I HA -0.053 4.117 4.170 -0.000 0.000 0.251 129 I C 2.108 178.293 176.117 0.113 0.000 1.102 129 I CA 0.936 62.367 61.300 0.218 0.000 1.442 129 I CB -0.758 37.526 38.000 0.474 0.000 1.194 129 I HN 0.090 nan 8.210 nan 0.000 0.448 130 K N 1.159 121.575 120.400 0.026 0.000 1.987 130 K HA -0.209 4.111 4.320 -0.000 0.000 0.216 130 K C 1.995 178.575 176.600 -0.033 0.000 1.051 130 K CA 1.462 57.739 56.287 -0.017 0.000 0.942 130 K CB -0.945 31.483 32.500 -0.120 0.000 0.722 130 K HN 0.079 nan 8.250 nan 0.000 0.444 131 R N 2.315 122.768 120.500 -0.079 0.000 2.357 131 R HA -0.072 4.268 4.340 -0.000 0.000 0.202 131 R C 0.015 176.308 176.300 -0.012 0.000 1.047 131 R CA 1.166 57.228 56.100 -0.063 0.000 1.034 131 R CB -0.875 29.361 30.300 -0.106 0.000 0.875 131 R HN 0.385 nan 8.270 nan 0.000 0.473 132 S N -0.806 114.912 115.700 0.029 0.000 3.549 132 S HA -0.252 4.218 4.470 -0.000 0.000 0.366 132 S C -0.424 174.221 174.600 0.073 0.000 1.012 132 S CA 1.020 59.257 58.200 0.061 0.000 1.141 132 S CB -2.132 61.093 63.200 0.041 0.000 0.910 132 S HN 0.591 nan 8.310 nan 0.000 0.471 133 D N 0.823 121.287 120.400 0.107 0.000 2.460 133 D HA 0.530 5.170 4.640 -0.000 0.000 0.268 133 D C -0.574 175.963 176.300 0.394 0.000 1.153 133 D CA -0.381 53.715 54.000 0.161 0.000 0.929 133 D CB 0.572 41.373 40.800 0.002 0.000 1.015 133 D HN 0.298 nan 8.370 nan 0.000 0.502 134 S N 1.408 117.296 115.700 0.314 0.000 2.139 134 S HA 0.602 5.072 4.470 -0.000 0.000 0.183 134 S C 0.455 175.087 174.600 0.054 0.000 1.473 134 S CA -0.296 58.118 58.200 0.355 0.000 1.263 134 S CB 1.257 64.613 63.200 0.261 0.000 1.170 134 S HN 0.469 nan 8.310 nan 0.000 0.430 135 A N 0.641 123.377 122.820 -0.140 0.000 2.604 135 A HA 0.232 4.552 4.320 -0.000 0.000 0.157 135 A C 0.998 178.399 177.584 -0.305 0.000 1.680 135 A CA -0.219 51.666 52.037 -0.253 0.000 1.227 135 A CB -0.613 18.398 19.000 0.017 0.000 1.493 135 A HN 0.564 nan 8.150 nan 0.000 0.453 136 F N 0.842 120.641 119.950 -0.252 0.000 2.234 136 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 136 F C 1.685 177.434 175.800 -0.085 0.000 1.087 136 F CA 1.243 59.181 58.000 -0.103 0.000 1.340 136 F CB -1.260 37.733 39.000 -0.012 0.000 1.031 136 F HN 0.235 nan 8.300 nan 0.000 0.500 137 F N -1.959 117.369 119.950 -1.037 0.000 2.546 137 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 137 F C 1.486 177.097 175.800 -0.315 0.000 1.120 137 F CA -0.193 57.338 58.000 -0.781 0.000 1.456 137 F CB -1.372 37.007 39.000 -1.035 0.000 1.088 137 F HN -0.043 nan 8.300 nan 0.000 0.572 138 W N 1.318 122.363 121.300 -0.425 0.000 2.409 138 W HA -0.040 4.620 4.660 -0.000 0.000 0.299 138 W C 2.295 178.802 176.519 -0.019 0.000 1.203 138 W CA 0.748 58.035 57.345 -0.097 0.000 1.298 138 W CB -0.146 29.191 29.460 -0.205 0.000 1.127 138 W HN -0.092 nan 8.180 nan 0.000 0.528 139 E N 0.408 120.710 120.200 0.171 0.000 2.107 139 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 139 E C 1.766 178.416 176.600 0.083 0.000 0.982 139 E CA 1.418 57.883 56.400 0.110 0.000 0.809 139 E CB -0.397 29.352 29.700 0.081 0.000 0.756 139 E HN 0.456 nan 8.360 nan 0.000 0.459 140 E N 1.365 121.643 120.200 0.131 0.000 2.031 140 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 140 E C 2.193 178.844 176.600 0.084 0.000 0.994 140 E CA 1.782 58.291 56.400 0.183 0.000 0.800 140 E CB -0.074 29.756 29.700 0.218 0.000 0.752 140 E HN 0.169 nan 8.360 nan 0.000 0.447 141 R N 0.407 120.960 120.500 0.088 0.000 2.073 141 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 141 R C 1.647 177.835 176.300 -0.187 0.000 1.134 141 R CA 2.124 58.192 56.100 -0.054 0.000 0.952 141 R CB -0.546 29.718 30.300 -0.059 0.000 0.850 141 R HN 0.125 nan 8.270 nan 0.000 0.433 142 D N 0.435 120.819 120.400 -0.027 0.000 2.144 142 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 142 D C 1.879 178.126 176.300 -0.088 0.000 0.984 142 D CA 1.510 55.513 54.000 0.006 0.000 0.834 142 D CB -0.019 40.895 40.800 0.190 0.000 0.955 142 D HN 0.320 nan 8.370 nan 0.000 0.465 143 I N -0.013 120.464 120.570 -0.154 0.000 2.202 143 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 143 I C 2.188 178.104 176.117 -0.334 0.000 1.091 143 I CA 0.862 61.987 61.300 -0.291 0.000 1.368 143 I CB -0.146 37.498 38.000 -0.592 0.000 1.058 143 I HN 0.001 nan 8.210 nan 0.000 0.410 144 M N -0.016 119.403 119.600 -0.302 0.000 2.394 144 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 144 M C 2.238 178.316 176.300 -0.370 0.000 1.073 144 M CA 1.258 56.416 55.300 -0.236 0.000 1.111 144 M CB -0.304 32.242 32.600 -0.090 0.000 1.401 144 M HN 0.301 nan 8.290 nan 0.000 0.448 145 A N -0.701 121.751 122.820 -0.612 0.000 1.997 145 A HA 0.079 4.399 4.320 -0.000 0.000 0.212 145 A C 1.167 178.183 177.584 -0.948 0.000 1.178 145 A CA 0.770 52.173 52.037 -1.056 0.000 0.698 145 A CB -0.056 17.787 19.000 -1.929 0.000 0.842 145 A HN 0.451 nan 8.150 nan 0.000 0.458 146 F N -1.519 118.319 119.950 -0.187 0.000 2.746 146 F HA 0.442 4.969 4.527 -0.000 0.000 0.320 146 F C 2.091 177.838 175.800 -0.088 0.000 1.097 146 F CA -0.386 57.547 58.000 -0.111 0.000 1.195 146 F CB -0.236 38.707 39.000 -0.095 0.000 1.056 146 F HN 0.171 nan 8.300 nan 0.000 0.562 147 A N 0.616 123.433 122.820 -0.004 0.000 1.940 147 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 147 A C 1.383 178.976 177.584 0.015 0.000 1.176 147 A CA 1.489 53.517 52.037 -0.015 0.000 0.631 147 A CB -0.837 18.111 19.000 -0.087 0.000 0.814 147 A HN 0.448 nan 8.150 nan 0.000 0.446 148 N N -1.287 117.414 118.700 0.001 0.000 2.688 148 N HA -0.165 4.575 4.740 -0.000 0.000 0.258 148 N C -0.415 175.096 175.510 0.002 0.000 1.016 148 N CA 1.009 54.064 53.050 0.008 0.000 0.747 148 N CB -1.373 37.141 38.487 0.044 0.000 0.895 148 N HN 0.606 nan 8.380 nan 0.000 0.543 149 S N -0.201 115.492 115.700 -0.012 0.000 2.541 149 S HA 0.708 5.178 4.470 -0.000 0.000 0.280 149 S C -2.072 172.475 174.600 -0.088 0.000 1.112 149 S CA -1.269 56.922 58.200 -0.014 0.000 0.925 149 S CB 1.795 65.038 63.200 0.073 0.000 1.067 149 S HN 0.035 nan 8.310 nan 0.000 0.479 150 P HA 0.080 nan 4.420 nan 0.000 0.225 150 P C 0.129 177.172 177.300 -0.430 0.000 1.148 150 P CA 0.827 63.683 63.100 -0.407 0.000 0.779 150 P CB -0.015 31.294 31.700 -0.652 0.000 0.780 151 W N -1.383 119.928 121.300 0.019 0.000 3.139 151 W HA 0.165 4.825 4.660 -0.000 0.000 0.260 151 W C -0.015 176.543 176.519 0.065 0.000 1.312 151 W CA -0.185 57.178 57.345 0.030 0.000 1.606 151 W CB 0.256 29.727 29.460 0.018 0.000 1.118 151 W HN -0.359 nan 8.180 nan 0.000 0.675 152 V N 1.232 121.272 119.914 0.211 0.000 2.448 152 V HA 0.189 4.309 4.120 -0.000 0.000 0.295 152 V C 0.323 176.502 176.094 0.141 0.000 1.025 152 V CA -1.305 61.122 62.300 0.213 0.000 0.859 152 V CB 1.546 33.418 31.823 0.082 0.000 0.988 152 V HN -0.324 nan 8.190 nan 0.000 0.431 153 V N 6.007 126.044 119.914 0.206 0.000 2.644 153 V HA 0.008 4.128 4.120 -0.000 0.000 0.305 153 V C 0.625 176.742 176.094 0.039 0.000 1.053 153 V CA 0.300 62.674 62.300 0.123 0.000 1.186 153 V CB 0.804 32.715 31.823 0.146 0.000 0.895 153 V HN 1.065 nan 8.190 nan 0.000 0.490 154 Q N 4.611 124.369 119.800 -0.070 0.000 2.214 154 Q HA 0.673 5.013 4.340 -0.000 0.000 0.251 154 Q C -0.855 174.954 176.000 -0.318 0.000 0.936 154 Q CA -0.930 54.738 55.803 -0.225 0.000 0.894 154 Q CB 1.818 30.362 28.738 -0.323 0.000 1.252 154 Q HN 0.544 nan 8.270 nan 0.000 0.448 155 L N 2.569 123.603 121.223 -0.316 0.000 2.272 155 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 155 L C -0.702 176.050 176.870 -0.198 0.000 1.032 155 L CA -0.128 54.587 54.840 -0.208 0.000 0.810 155 L CB 0.654 42.588 42.059 -0.209 0.000 1.205 155 L HN 0.848 nan 8.230 nan 0.000 0.422 156 F N 3.232 123.242 119.950 0.101 0.000 2.317 156 F HA 0.172 4.699 4.527 -0.000 0.000 0.293 156 F C 1.083 176.965 175.800 0.137 0.000 1.085 156 F CA 0.464 58.525 58.000 0.101 0.000 1.390 156 F CB 0.040 39.035 39.000 -0.007 0.000 1.077 156 F HN 0.666 nan 8.300 nan 0.000 0.517 157 C N -1.604 117.889 119.300 0.322 0.000 3.275 157 C HA 0.853 5.313 4.460 -0.000 0.000 0.345 157 C C -0.981 174.154 174.990 0.241 0.000 1.257 157 C CA -1.464 57.743 59.018 0.315 0.000 1.203 157 C CB 0.749 28.724 27.740 0.392 0.000 1.492 157 C HN 0.381 nan 8.230 nan 0.000 0.484 158 A N 1.290 124.190 122.820 0.134 0.000 2.393 158 A HA 1.041 5.361 4.320 -0.000 0.000 0.306 158 A C -0.909 176.706 177.584 0.052 0.000 1.050 158 A CA -0.443 51.559 52.037 -0.058 0.000 0.724 158 A CB 1.056 19.742 19.000 -0.524 0.000 1.248 158 A HN 2.127 nan 8.150 nan 0.000 0.424 159 F N -0.252 119.780 119.950 0.137 0.000 2.869 159 F HA 0.873 5.400 4.527 -0.000 0.000 0.325 159 F C -0.620 175.409 175.800 0.381 0.000 1.184 159 F CA -0.884 57.223 58.000 0.178 0.000 0.951 159 F CB 1.182 40.282 39.000 0.168 0.000 1.421 159 F HN 0.792 nan 8.300 nan 0.000 0.501 160 Q N 0.168 120.269 119.800 0.502 0.000 2.633 160 Q HA 0.614 4.954 4.340 -0.000 0.000 0.289 160 Q C -2.503 173.735 176.000 0.396 0.000 0.940 160 Q CA -0.939 55.089 55.803 0.375 0.000 0.785 160 Q CB 3.032 31.870 28.738 0.166 0.000 1.467 160 Q HN 0.817 nan 8.270 nan 0.000 0.401 161 D N -0.875 119.719 120.400 0.323 0.000 2.732 161 D HA 0.185 4.825 4.640 -0.000 0.000 0.292 161 D C 0.123 176.506 176.300 0.138 0.000 1.135 161 D CA -0.183 53.974 54.000 0.261 0.000 1.071 161 D CB 0.359 41.353 40.800 0.324 0.000 1.457 161 D HN 0.604 nan 8.370 nan 0.000 0.547 162 D N -0.386 120.089 120.400 0.125 0.000 2.309 162 D HA -0.176 4.464 4.640 -0.000 0.000 0.212 162 D C 0.867 177.188 176.300 0.036 0.000 0.968 162 D CA 1.043 55.102 54.000 0.099 0.000 0.882 162 D CB 0.109 40.979 40.800 0.116 0.000 0.918 162 D HN 0.420 nan 8.370 nan 0.000 0.503 163 K N -1.432 118.938 120.400 -0.051 0.000 2.350 163 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 163 K C -0.065 176.162 176.600 -0.621 0.000 1.084 163 K CA 0.199 56.291 56.287 -0.324 0.000 0.967 163 K CB 0.794 33.048 32.500 -0.411 0.000 0.950 163 K HN 0.083 nan 8.250 nan 0.000 0.512 164 Y N 0.222 120.378 120.300 -0.241 0.000 2.605 164 Y HA 0.435 4.985 4.550 -0.000 0.000 0.343 164 Y C -0.462 175.037 175.900 -0.669 0.000 1.036 164 Y CA -1.128 56.651 58.100 -0.535 0.000 1.065 164 Y CB 1.450 39.426 38.460 -0.807 0.000 1.288 164 Y HN -0.246 nan 8.280 nan 0.000 0.481 165 L N 2.183 123.003 121.223 -0.673 0.000 2.317 165 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 165 L C -1.456 174.999 176.870 -0.691 0.000 1.024 165 L CA -0.835 53.555 54.840 -0.749 0.000 0.810 165 L CB 1.220 42.503 42.059 -1.293 0.000 1.240 165 L HN 0.592 nan 8.230 nan 0.000 0.427 166 Y N 2.608 122.696 120.300 -0.353 0.000 2.446 166 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 166 Y C -0.137 175.574 175.900 -0.314 0.000 0.984 166 Y CA -0.788 57.004 58.100 -0.514 0.000 1.058 166 Y CB 2.239 39.965 38.460 -1.223 0.000 1.220 166 Y HN 0.396 nan 8.280 nan 0.000 0.455 167 M N 3.646 123.214 119.600 -0.052 0.000 2.124 167 M HA 0.404 4.884 4.480 -0.000 0.000 0.280 167 M C -1.574 174.730 176.300 0.006 0.000 0.954 167 M CA -0.738 54.561 55.300 -0.001 0.000 0.958 167 M CB 1.884 34.514 32.600 0.050 0.000 1.611 167 M HN 0.263 nan 8.290 nan 0.000 0.449 168 V N 4.931 124.864 119.914 0.033 0.000 2.368 168 V HA 0.449 4.569 4.120 -0.000 0.000 0.266 168 V C 0.035 176.243 176.094 0.190 0.000 1.045 168 V CA -0.025 62.299 62.300 0.040 0.000 0.899 168 V CB 0.632 32.421 31.823 -0.056 0.000 1.006 168 V HN 0.877 nan 8.190 nan 0.000 0.470 169 M N 3.648 123.403 119.600 0.259 0.000 2.664 169 M HA 0.507 4.987 4.480 -0.000 0.000 0.314 169 M C 0.137 176.781 176.300 0.574 0.000 1.200 169 M CA -0.702 54.790 55.300 0.321 0.000 0.916 169 M CB 1.947 34.657 32.600 0.183 0.000 1.717 169 M HN 0.732 nan 8.290 nan 0.000 0.470 170 E N 0.999 121.541 120.200 0.570 0.000 2.384 170 E HA 0.023 4.373 4.350 -0.000 0.000 0.266 170 E C -1.391 175.463 176.600 0.423 0.000 1.012 170 E CA -0.374 56.442 56.400 0.694 0.000 0.901 170 E CB 0.555 30.585 29.700 0.551 0.000 0.967 170 E HN 0.550 nan 8.360 nan 0.000 0.435 171 Y N 4.212 124.641 120.300 0.215 0.000 2.402 171 Y HA 0.116 4.666 4.550 -0.000 0.000 0.333 171 Y C -0.315 175.656 175.900 0.117 0.000 1.076 171 Y CA -0.880 57.290 58.100 0.116 0.000 1.299 171 Y CB 0.804 39.289 38.460 0.042 0.000 1.197 171 Y HN 0.502 nan 8.280 nan 0.000 0.517 172 M N 10.329 129.783 119.600 -0.244 0.000 2.495 172 M HA 0.186 4.666 4.480 -0.000 0.000 0.346 172 M C -1.824 174.229 176.300 -0.413 0.000 1.251 172 M CA -2.003 53.166 55.300 -0.219 0.000 1.249 172 M CB 0.777 33.380 32.600 0.006 0.000 1.229 172 M HN 0.502 nan 8.290 nan 0.000 0.450 173 P HA -0.064 nan 4.420 nan 0.000 0.228 173 P C 1.215 178.452 177.300 -0.105 0.000 1.151 173 P CA 1.031 63.880 63.100 -0.418 0.000 0.770 173 P CB 0.161 31.688 31.700 -0.288 0.000 0.786 174 G N -0.503 108.216 108.800 -0.135 0.000 2.572 174 G HA2 0.272 4.232 3.960 -0.000 0.000 0.216 174 G HA3 0.272 4.232 3.960 -0.000 0.000 0.216 174 G C 0.853 175.592 174.900 -0.269 0.000 1.133 174 G CA 0.508 45.526 45.100 -0.136 0.000 0.791 174 G HN 0.639 nan 8.290 nan 0.000 0.538 175 G N 0.321 108.849 108.800 -0.453 0.000 2.760 175 G HA2 0.080 4.040 3.960 -0.000 0.000 0.246 175 G HA3 0.080 4.040 3.960 -0.000 0.000 0.246 175 G C -0.442 174.240 174.900 -0.363 0.000 1.359 175 G CA -0.012 44.568 45.100 -0.867 0.000 0.861 175 G HN 0.836 nan 8.290 nan 0.000 0.541 176 D N -1.254 118.964 120.400 -0.304 0.000 2.437 176 D HA 0.558 5.198 4.640 -0.000 0.000 0.259 176 D C 1.460 177.682 176.300 -0.130 0.000 1.118 176 D CA -0.901 53.006 54.000 -0.155 0.000 1.017 176 D CB 0.570 41.309 40.800 -0.101 0.000 1.120 176 D HN 0.364 nan 8.370 nan 0.000 0.541 177 L N 0.391 121.554 121.223 -0.101 0.000 2.465 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.224 177 L C 2.101 178.977 176.870 0.009 0.000 1.145 177 L CA 0.560 55.364 54.840 -0.059 0.000 0.834 177 L CB -0.183 41.871 42.059 -0.009 0.000 0.944 177 L HN 0.406 nan 8.230 nan 0.000 0.451 178 V N -0.330 119.583 119.914 -0.001 0.000 2.307 178 V HA -0.291 3.829 4.120 -0.000 0.000 0.245 178 V C 2.386 178.486 176.094 0.010 0.000 1.045 178 V CA 1.941 64.258 62.300 0.028 0.000 1.024 178 V CB -0.629 31.211 31.823 0.027 0.000 0.651 178 V HN 0.611 nan 8.190 nan 0.000 0.449 179 N N 0.190 118.870 118.700 -0.033 0.000 2.084 179 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 179 N C 2.047 177.548 175.510 -0.015 0.000 1.030 179 N CA 1.864 54.883 53.050 -0.052 0.000 0.849 179 N CB -0.038 38.370 38.487 -0.131 0.000 1.012 179 N HN 0.474 nan 8.380 nan 0.000 0.423 180 L N 1.000 122.234 121.223 0.018 0.000 2.012 180 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 180 L C 2.499 179.494 176.870 0.210 0.000 1.073 180 L CA 1.293 56.226 54.840 0.156 0.000 0.748 180 L CB -0.226 41.885 42.059 0.086 0.000 0.891 180 L HN 0.197 nan 8.230 nan 0.000 0.431 181 M N -0.835 118.842 119.600 0.129 0.000 2.358 181 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 181 M C 2.125 178.474 176.300 0.081 0.000 1.064 181 M CA 1.658 57.035 55.300 0.129 0.000 1.093 181 M CB -0.314 32.347 32.600 0.101 0.000 1.401 181 M HN 0.549 nan 8.290 nan 0.000 0.440 182 S N -1.047 114.675 115.700 0.036 0.000 2.548 182 S HA 0.067 4.537 4.470 -0.000 0.000 0.215 182 S C 0.954 175.515 174.600 -0.065 0.000 0.976 182 S CA 0.197 58.393 58.200 -0.007 0.000 0.908 182 S CB -0.371 62.823 63.200 -0.010 0.000 0.781 182 S HN 0.554 nan 8.310 nan 0.000 0.519 183 N N -0.678 117.943 118.700 -0.131 0.000 2.184 183 N HA 0.294 5.034 4.740 -0.000 0.000 0.206 183 N C -1.234 173.954 175.510 -0.536 0.000 1.151 183 N CA -0.082 52.746 53.050 -0.371 0.000 0.878 183 N CB 0.581 38.721 38.487 -0.578 0.000 1.014 183 N HN 0.332 nan 8.380 nan 0.000 0.512 184 Y N -0.163 120.184 120.300 0.079 0.000 2.588 184 Y HA 0.300 4.850 4.550 -0.000 0.000 0.343 184 Y C -0.965 174.954 175.900 0.031 0.000 1.065 184 Y CA -1.291 56.863 58.100 0.091 0.000 1.038 184 Y CB 1.201 39.813 38.460 0.252 0.000 1.297 184 Y HN -0.175 nan 8.280 nan 0.000 0.467 185 D N 1.779 122.264 120.400 0.141 0.000 2.412 185 D HA 0.299 4.939 4.640 -0.000 0.000 0.224 185 D C -0.830 175.413 176.300 -0.094 0.000 1.093 185 D CA -0.092 53.911 54.000 0.006 0.000 0.850 185 D CB 1.715 42.489 40.800 -0.044 0.000 1.046 185 D HN 0.202 nan 8.370 nan 0.000 0.507 186 V N 6.031 125.938 119.914 -0.011 0.000 2.421 186 V HA 0.118 4.238 4.120 -0.000 0.000 0.271 186 V C -1.515 174.496 176.094 -0.139 0.000 1.031 186 V CA -0.992 61.299 62.300 -0.015 0.000 1.032 186 V CB 0.305 32.250 31.823 0.204 0.000 1.009 186 V HN 0.375 nan 8.190 nan 0.000 0.477 187 P HA 0.184 nan 4.420 nan 0.000 0.276 187 P C 0.746 178.009 177.300 -0.061 0.000 1.261 187 P CA -0.463 62.479 63.100 -0.264 0.000 0.800 187 P CB 1.330 32.771 31.700 -0.432 0.000 1.066 188 E N 0.447 120.649 120.200 0.004 0.000 2.209 188 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 188 E C 1.835 178.534 176.600 0.165 0.000 0.993 188 E CA 1.239 57.715 56.400 0.128 0.000 0.819 188 E CB -0.050 29.724 29.700 0.124 0.000 0.745 188 E HN 0.382 nan 8.360 nan 0.000 0.477 189 K N -0.577 119.893 120.400 0.117 0.000 2.217 189 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 189 K C 1.385 178.226 176.600 0.402 0.000 1.051 189 K CA 1.202 57.604 56.287 0.193 0.000 0.952 189 K CB -0.021 32.566 32.500 0.144 0.000 0.736 189 K HN 0.149 nan 8.250 nan 0.000 0.453 190 W N 0.538 121.883 121.300 0.074 0.000 2.480 190 W HA 0.197 4.857 4.660 -0.000 0.000 0.299 190 W C 2.387 179.016 176.519 0.184 0.000 1.187 190 W CA 0.597 57.979 57.345 0.060 0.000 1.347 190 W CB -1.054 28.468 29.460 0.104 0.000 1.121 190 W HN 0.157 nan 8.180 nan 0.000 0.533 191 A N 0.431 123.552 122.820 0.501 0.000 1.940 191 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 191 A C 2.065 179.956 177.584 0.511 0.000 1.176 191 A CA 2.217 54.524 52.037 0.449 0.000 0.631 191 A CB -0.821 18.374 19.000 0.325 0.000 0.814 191 A HN 0.313 nan 8.150 nan 0.000 0.446 192 K N -1.661 119.018 120.400 0.465 0.000 2.057 192 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 192 K C 1.780 178.656 176.600 0.461 0.000 1.049 192 K CA 1.577 58.104 56.287 0.400 0.000 0.931 192 K CB -0.313 32.196 32.500 0.015 0.000 0.714 192 K HN 0.420 nan 8.250 nan 0.000 0.440 193 F N 0.613 120.653 119.950 0.151 0.000 2.051 193 F HA -0.229 4.298 4.527 -0.000 0.000 0.296 193 F C 1.660 177.318 175.800 -0.238 0.000 1.122 193 F CA 1.568 59.433 58.000 -0.226 0.000 1.201 193 F CB -0.477 38.237 39.000 -0.476 0.000 0.978 193 F HN 0.027 nan 8.300 nan 0.000 0.472 194 Y N 0.523 120.929 120.300 0.177 0.000 2.224 194 Y HA -0.171 4.379 4.550 -0.000 0.000 0.289 194 Y C 2.724 178.753 175.900 0.214 0.000 1.146 194 Y CA 1.709 59.901 58.100 0.153 0.000 1.182 194 Y CB -1.572 37.130 38.460 0.403 0.000 0.983 194 Y HN 0.037 nan 8.280 nan 0.000 0.524 195 T N -0.136 114.729 114.554 0.518 0.000 2.708 195 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 195 T C 2.260 177.176 174.700 0.360 0.000 1.037 195 T CA 1.397 63.850 62.100 0.589 0.000 1.146 195 T CB -0.641 68.683 68.868 0.761 0.000 0.865 195 T HN 0.424 nan 8.240 nan 0.000 0.435 196 A N 1.565 124.469 122.820 0.141 0.000 1.933 196 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 196 A C 2.231 179.604 177.584 -0.352 0.000 1.175 196 A CA 1.410 53.279 52.037 -0.280 0.000 0.628 196 A CB -0.446 17.934 19.000 -1.034 0.000 0.814 196 A HN 0.531 nan 8.150 nan 0.000 0.444 197 E N -0.403 119.494 120.200 -0.505 0.000 2.106 197 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 197 E C 1.999 178.251 176.600 -0.580 0.000 0.984 197 E CA 1.155 57.156 56.400 -0.666 0.000 0.806 197 E CB -0.207 29.210 29.700 -0.473 0.000 0.750 197 E HN 0.416 nan 8.360 nan 0.000 0.458 198 V N 1.078 120.859 119.914 -0.221 0.000 2.358 198 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 198 V C 2.384 178.394 176.094 -0.139 0.000 1.047 198 V CA 1.144 63.337 62.300 -0.178 0.000 1.035 198 V CB -0.265 31.510 31.823 -0.080 0.000 0.658 198 V HN 0.110 nan 8.190 nan 0.000 0.452 199 V N -0.276 119.646 119.914 0.013 0.000 2.343 199 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 199 V C 2.257 178.328 176.094 -0.038 0.000 1.051 199 V CA 2.012 64.409 62.300 0.162 0.000 1.036 199 V CB -0.439 31.469 31.823 0.142 0.000 0.654 199 V HN 0.447 nan 8.190 nan 0.000 0.451 200 L N -0.347 120.693 121.223 -0.306 0.000 2.109 200 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 200 L C 2.663 179.100 176.870 -0.722 0.000 1.086 200 L CA 1.324 55.867 54.840 -0.495 0.000 0.760 200 L CB -0.684 40.961 42.059 -0.689 0.000 0.910 200 L HN 0.337 nan 8.230 nan 0.000 0.437 201 A N 0.089 122.359 122.820 -0.916 0.000 1.877 201 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 201 A C 2.236 179.676 177.584 -0.241 0.000 1.186 201 A CA 1.376 53.124 52.037 -0.481 0.000 0.620 201 A CB -0.678 18.174 19.000 -0.247 0.000 0.822 201 A HN 0.335 nan 8.150 nan 0.000 0.443 202 L N -0.637 120.407 121.223 -0.299 0.000 2.093 202 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 202 L C 2.388 178.931 176.870 -0.545 0.000 1.085 202 L CA 1.635 56.188 54.840 -0.478 0.000 0.755 202 L CB -0.506 41.151 42.059 -0.670 0.000 0.904 202 L HN 0.425 nan 8.230 nan 0.000 0.435 203 D N 0.078 120.360 120.400 -0.197 0.000 2.144 203 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 203 D C 2.137 178.435 176.300 -0.002 0.000 0.984 203 D CA 1.316 55.308 54.000 -0.014 0.000 0.834 203 D CB 0.179 41.022 40.800 0.071 0.000 0.955 203 D HN 0.258 nan 8.370 nan 0.000 0.465 204 A N 0.032 122.843 122.820 -0.015 0.000 1.902 204 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 204 A C 2.434 180.043 177.584 0.041 0.000 1.181 204 A CA 1.205 53.285 52.037 0.071 0.000 0.623 204 A CB -0.693 18.414 19.000 0.179 0.000 0.818 204 A HN 0.381 nan 8.150 nan 0.000 0.443 205 I N -1.524 119.035 120.570 -0.018 0.000 2.500 205 I HA -0.179 3.991 4.170 -0.000 0.000 0.252 205 I C 2.246 178.418 176.117 0.093 0.000 1.142 205 I CA 1.032 62.337 61.300 0.009 0.000 1.451 205 I CB -0.401 37.613 38.000 0.024 0.000 1.093 205 I HN 0.461 nan 8.210 nan 0.000 0.430 206 H N -0.598 118.487 119.070 0.026 0.000 2.395 206 H HA -0.056 4.500 4.556 -0.000 0.000 0.299 206 H C 2.410 177.762 175.328 0.039 0.000 1.070 206 H CA 0.878 56.943 56.048 0.027 0.000 1.356 206 H CB 0.191 29.980 29.762 0.045 0.000 1.401 206 H HN 0.170 nan 8.280 nan 0.000 0.524 207 S N 0.485 116.288 115.700 0.171 0.000 2.442 207 S HA -0.117 4.353 4.470 -0.000 0.000 0.236 207 S C 1.716 176.362 174.600 0.077 0.000 1.007 207 S CA 0.970 59.236 58.200 0.110 0.000 0.965 207 S CB -0.075 63.180 63.200 0.092 0.000 0.773 207 S HN 0.368 nan 8.310 nan 0.000 0.504 208 M N 0.138 119.781 119.600 0.071 0.000 2.561 208 M HA 0.192 4.672 4.480 -0.000 0.000 0.238 208 M C 1.336 177.658 176.300 0.037 0.000 1.131 208 M CA 0.296 55.621 55.300 0.041 0.000 1.046 208 M CB 0.284 32.898 32.600 0.022 0.000 1.532 208 M HN 0.386 nan 8.290 nan 0.000 0.497 209 G N 1.486 110.318 108.800 0.053 0.000 2.136 209 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.242 209 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.242 209 G C -0.259 174.658 174.900 0.029 0.000 0.989 209 G CA -0.208 44.911 45.100 0.032 0.000 0.682 209 G HN 0.411 nan 8.290 nan 0.000 0.522 210 L N -0.293 120.968 121.223 0.064 0.000 2.354 210 L HA 0.739 5.079 4.340 -0.000 0.000 0.269 210 L C 0.402 177.356 176.870 0.141 0.000 1.005 210 L CA -1.238 53.642 54.840 0.067 0.000 0.819 210 L CB 2.059 44.150 42.059 0.053 0.000 1.311 210 L HN 0.048 nan 8.230 nan 0.000 0.423 211 I N 1.671 122.297 120.570 0.093 0.000 2.437 211 I HA 0.182 4.352 4.170 -0.000 0.000 0.298 211 I C 0.944 177.166 176.117 0.174 0.000 0.984 211 I CA -0.356 61.023 61.300 0.133 0.000 1.214 211 I CB 1.724 39.754 38.000 0.049 0.000 1.365 211 I HN 0.702 nan 8.210 nan 0.000 0.469 212 H N 6.044 125.187 119.070 0.121 0.000 2.343 212 H HA 0.037 4.593 4.556 -0.000 0.000 0.303 212 H C 1.052 176.433 175.328 0.088 0.000 1.068 212 H CA 1.240 57.353 56.048 0.108 0.000 1.359 212 H CB 0.494 30.287 29.762 0.052 0.000 1.402 212 H HN 0.526 nan 8.280 nan 0.000 0.515 213 R N 0.733 121.382 120.500 0.248 0.000 3.989 213 R HA -0.175 4.165 4.340 -0.000 0.000 0.377 213 R C -0.785 175.626 176.300 0.185 0.000 1.158 213 R CA 1.227 57.435 56.100 0.181 0.000 1.035 213 R CB -1.980 28.409 30.300 0.149 0.000 1.557 213 R HN 0.573 nan 8.270 nan 0.000 0.551 214 D N -0.881 119.746 120.400 0.379 0.000 3.120 214 D HA 0.135 4.775 4.640 -0.000 0.000 0.331 214 D C -0.836 175.580 176.300 0.193 0.000 1.595 214 D CA -0.085 54.069 54.000 0.258 0.000 0.771 214 D CB 0.585 41.486 40.800 0.168 0.000 1.274 214 D HN -0.035 nan 8.370 nan 0.000 0.503 215 V N 2.807 122.738 119.914 0.029 0.000 2.446 215 V HA 0.260 4.380 4.120 -0.000 0.000 0.276 215 V C 0.415 176.343 176.094 -0.275 0.000 1.030 215 V CA 0.537 62.670 62.300 -0.278 0.000 1.033 215 V CB 0.219 31.877 31.823 -0.275 0.000 0.993 215 V HN 0.245 nan 8.190 nan 0.000 0.477 216 K N 5.205 125.345 120.400 -0.434 0.000 2.575 216 K HA 0.505 4.825 4.320 -0.000 0.000 0.279 216 K C -2.644 173.642 176.600 -0.524 0.000 0.969 216 K CA -1.699 54.151 56.287 -0.727 0.000 0.868 216 K CB 1.837 33.859 32.500 -0.797 0.000 1.457 216 K HN 0.110 nan 8.250 nan 0.000 0.426 217 P HA -0.231 nan 4.420 nan 0.000 0.217 217 P C 0.054 177.249 177.300 -0.174 0.000 1.148 217 P CA 1.652 64.626 63.100 -0.211 0.000 0.834 217 P CB -0.020 31.703 31.700 0.040 0.000 0.783 218 D N -0.436 119.868 120.400 -0.159 0.000 2.221 218 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 218 D C 1.294 177.507 176.300 -0.144 0.000 0.982 218 D CA 0.902 54.849 54.000 -0.089 0.000 0.857 218 D CB -0.572 40.221 40.800 -0.012 0.000 0.934 218 D HN 0.190 nan 8.370 nan 0.000 0.475 219 N N -0.234 118.345 118.700 -0.202 0.000 2.235 219 N HA 0.151 4.891 4.740 -0.000 0.000 0.209 219 N C -0.471 174.892 175.510 -0.245 0.000 1.122 219 N CA 0.142 53.051 53.050 -0.235 0.000 0.845 219 N CB 0.361 38.725 38.487 -0.205 0.000 1.004 219 N HN 0.262 nan 8.380 nan 0.000 0.499 220 M N 1.123 120.588 119.600 -0.226 0.000 2.114 220 M HA 0.401 4.881 4.480 -0.000 0.000 0.332 220 M C -0.691 175.536 176.300 -0.121 0.000 1.014 220 M CA -0.255 54.930 55.300 -0.192 0.000 0.956 220 M CB 2.037 34.476 32.600 -0.269 0.000 1.551 220 M HN -0.263 nan 8.290 nan 0.000 0.427 221 L N 3.832 125.017 121.223 -0.064 0.000 2.330 221 L HA 0.686 5.026 4.340 -0.000 0.000 0.271 221 L C -0.862 176.014 176.870 0.010 0.000 1.013 221 L CA -0.933 53.888 54.840 -0.032 0.000 0.816 221 L CB 2.037 44.096 42.059 0.001 0.000 1.287 221 L HN 0.631 nan 8.230 nan 0.000 0.435 222 L N 1.401 122.617 121.223 -0.011 0.000 2.307 222 L HA 0.354 4.694 4.340 -0.000 0.000 0.284 222 L C -0.379 176.493 176.870 0.004 0.000 1.023 222 L CA -0.869 53.987 54.840 0.027 0.000 0.810 222 L CB 1.577 43.635 42.059 -0.002 0.000 1.231 222 L HN 0.622 nan 8.230 nan 0.000 0.423 223 D N 1.678 122.104 120.400 0.043 0.000 2.440 223 D HA 0.065 4.705 4.640 -0.000 0.000 0.269 223 D C 0.860 177.114 176.300 -0.078 0.000 1.249 223 D CA -0.572 53.422 54.000 -0.010 0.000 1.055 223 D CB 0.543 41.366 40.800 0.038 0.000 1.104 223 D HN 0.521 nan 8.370 nan 0.000 0.561 224 K N -1.440 118.849 120.400 -0.186 0.000 2.360 224 K HA -0.156 4.164 4.320 -0.000 0.000 0.201 224 K C 0.826 177.232 176.600 -0.324 0.000 1.046 224 K CA 1.065 57.179 56.287 -0.287 0.000 0.945 224 K CB -0.396 31.873 32.500 -0.385 0.000 0.750 224 K HN 0.394 nan 8.250 nan 0.000 0.464 225 H N -0.361 118.735 119.070 0.043 0.000 2.549 225 H HA 0.192 4.748 4.556 -0.000 0.000 0.279 225 H C 1.127 176.436 175.328 -0.032 0.000 1.018 225 H CA 0.478 56.554 56.048 0.048 0.000 1.175 225 H CB 1.153 31.007 29.762 0.152 0.000 1.485 225 H HN 0.550 nan 8.280 nan 0.000 0.543 226 G N 0.960 109.777 108.800 0.029 0.000 2.176 226 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 226 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 226 G C 0.061 174.963 174.900 0.003 0.000 0.979 226 G CA -0.143 44.927 45.100 -0.050 0.000 0.641 226 G HN 0.455 nan 8.290 nan 0.000 0.530 227 H N -0.555 118.640 119.070 0.208 0.000 2.481 227 H HA 0.506 5.062 4.556 -0.000 0.000 0.339 227 H C 0.608 176.084 175.328 0.246 0.000 1.131 227 H CA -0.195 56.025 56.048 0.287 0.000 1.301 227 H CB 1.912 31.788 29.762 0.189 0.000 1.476 227 H HN 0.312 nan 8.280 nan 0.000 0.529 228 L N 2.091 123.583 121.223 0.448 0.000 2.417 228 L HA 0.256 4.596 4.340 -0.000 0.000 0.268 228 L C -0.408 176.679 176.870 0.363 0.000 1.158 228 L CA -0.045 54.997 54.840 0.337 0.000 0.819 228 L CB 0.273 42.506 42.059 0.291 0.000 1.112 228 L HN 0.497 nan 8.230 nan 0.000 0.458 229 K N 4.709 125.243 120.400 0.224 0.000 2.464 229 K HA 0.479 4.799 4.320 -0.000 0.000 0.253 229 K C -1.432 175.246 176.600 0.130 0.000 0.933 229 K CA -0.747 55.672 56.287 0.221 0.000 0.801 229 K CB 2.155 34.745 32.500 0.151 0.000 1.271 229 K HN 0.516 nan 8.250 nan 0.000 0.430 230 L N 1.923 123.246 121.223 0.165 0.000 2.375 230 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 230 L C 0.012 176.866 176.870 -0.027 0.000 1.107 230 L CA -0.226 54.638 54.840 0.041 0.000 0.806 230 L CB 1.391 43.527 42.059 0.129 0.000 1.146 230 L HN 0.788 nan 8.230 nan 0.000 0.447 231 A N 1.000 123.610 122.820 -0.350 0.000 2.530 231 A HA 0.607 4.927 4.320 -0.000 0.000 0.288 231 A C -1.398 175.693 177.584 -0.823 0.000 1.172 231 A CA -0.562 51.170 52.037 -0.508 0.000 0.733 231 A CB 1.111 19.974 19.000 -0.230 0.000 1.320 231 A HN 0.768 nan 8.150 nan 0.000 0.419 232 D N -0.774 119.245 120.400 -0.634 0.000 3.908 232 D HA -0.143 4.497 4.640 -0.000 0.000 0.237 232 D C -0.829 175.162 176.300 -0.514 0.000 1.091 232 D CA 1.092 54.860 54.000 -0.388 0.000 1.147 232 D CB -1.024 39.634 40.800 -0.237 0.000 0.857 232 D HN 0.443 nan 8.370 nan 0.000 0.410 233 F N -0.220 119.735 119.950 0.008 0.000 2.750 233 F HA 0.335 4.862 4.527 -0.000 0.000 0.297 233 F C 2.154 177.941 175.800 -0.022 0.000 1.138 233 F CA -0.194 57.749 58.000 -0.095 0.000 1.346 233 F CB 0.682 39.666 39.000 -0.027 0.000 0.965 233 F HN 0.352 nan 8.300 nan 0.000 0.514 234 G N 0.009 108.906 108.800 0.162 0.000 2.509 234 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 234 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 234 G C 1.498 176.505 174.900 0.179 0.000 1.124 234 G CA 1.436 46.716 45.100 0.301 0.000 0.776 234 G HN 0.409 nan 8.290 nan 0.000 0.547 235 T N -3.115 111.460 114.554 0.035 0.000 3.044 235 T HA 0.218 4.568 4.350 -0.000 0.000 0.260 235 T C 0.856 175.557 174.700 0.001 0.000 1.019 235 T CA -0.519 61.588 62.100 0.011 0.000 0.921 235 T CB -0.501 68.359 68.868 -0.013 0.000 1.053 235 T HN 0.029 nan 8.240 nan 0.000 0.533 236 C N 2.555 121.853 119.300 -0.003 0.000 2.611 236 C HA 0.487 4.947 4.460 -0.000 0.000 0.416 236 C C 0.477 175.473 174.990 0.011 0.000 1.366 236 C CA -0.165 58.860 59.018 0.013 0.000 1.761 236 C CB -1.252 26.520 27.740 0.053 0.000 2.619 236 C HN 0.618 nan 8.230 nan 0.000 0.606 237 M N 2.280 121.875 119.600 -0.008 0.000 2.550 237 M HA 0.358 4.838 4.480 -0.000 0.000 0.292 237 M C -0.587 175.670 176.300 -0.072 0.000 1.221 237 M CA -0.771 54.488 55.300 -0.067 0.000 0.873 237 M CB 1.900 34.427 32.600 -0.123 0.000 1.727 237 M HN 0.428 nan 8.290 nan 0.000 0.459 238 K N 1.793 122.134 120.400 -0.099 0.000 2.249 238 K HA 0.567 4.887 4.320 -0.000 0.000 0.280 238 K C -1.115 175.442 176.600 -0.072 0.000 1.033 238 K CA 0.299 56.549 56.287 -0.061 0.000 0.946 238 K CB 0.783 33.264 32.500 -0.031 0.000 1.005 238 K HN 0.574 nan 8.250 nan 0.000 0.469 239 M N 2.579 122.152 119.600 -0.044 0.000 2.444 239 M HA 0.282 4.762 4.480 -0.000 0.000 0.319 239 M C -0.150 176.143 176.300 -0.013 0.000 1.183 239 M CA -0.591 54.682 55.300 -0.044 0.000 1.032 239 M CB 1.459 34.030 32.600 -0.048 0.000 1.569 239 M HN 0.800 nan 8.290 nan 0.000 0.468 240 D N -0.370 120.024 120.400 -0.011 0.000 2.808 240 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 240 D C 0.217 176.509 176.300 -0.014 0.000 1.151 240 D CA -0.477 53.516 54.000 -0.012 0.000 1.089 240 D CB 0.144 40.930 40.800 -0.022 0.000 1.295 240 D HN 0.436 nan 8.370 nan 0.000 0.631 241 E N -0.891 119.299 120.200 -0.016 0.000 2.209 241 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 241 E C 1.765 178.362 176.600 -0.004 0.000 0.993 241 E CA 2.067 58.461 56.400 -0.009 0.000 0.819 241 E CB -0.575 29.119 29.700 -0.012 0.000 0.745 241 E HN 0.659 nan 8.360 nan 0.000 0.477 242 T N -3.793 110.756 114.554 -0.008 0.000 3.072 242 T HA 0.102 4.452 4.350 -0.000 0.000 0.266 242 T C 1.742 176.445 174.700 0.005 0.000 1.127 242 T CA 0.643 62.744 62.100 0.001 0.000 1.107 242 T CB -0.021 68.847 68.868 -0.000 0.000 0.910 242 T HN 0.277 nan 8.240 nan 0.000 0.513 243 G N 1.032 109.830 108.800 -0.005 0.000 2.179 243 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 243 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 243 G C 0.023 174.907 174.900 -0.027 0.000 0.977 243 G CA 0.450 45.545 45.100 -0.008 0.000 0.641 243 G HN 0.587 nan 8.290 nan 0.000 0.533 244 M N 0.085 119.664 119.600 -0.036 0.000 2.762 244 M HA 0.674 5.154 4.480 -0.000 0.000 0.306 244 M C 0.930 177.144 176.300 -0.143 0.000 1.223 244 M CA -0.965 54.285 55.300 -0.082 0.000 0.896 244 M CB 2.085 34.662 32.600 -0.039 0.000 1.684 244 M HN 0.392 nan 8.290 nan 0.000 0.491 245 V N -1.335 118.402 119.914 -0.295 0.000 3.109 245 V HA 0.460 4.580 4.120 -0.000 0.000 0.317 245 V C 0.121 175.858 176.094 -0.594 0.000 1.074 245 V CA -0.348 61.710 62.300 -0.404 0.000 1.033 245 V CB 1.199 32.723 31.823 -0.499 0.000 1.111 245 V HN 1.029 nan 8.190 nan 0.000 0.458 246 H N -1.511 117.150 119.070 -0.681 0.000 3.182 246 H HA 0.437 4.993 4.556 -0.000 0.000 0.254 246 H C -0.231 174.623 175.328 -0.789 0.000 1.197 246 H CA -0.312 55.115 56.048 -1.035 0.000 1.061 246 H CB -0.382 29.066 29.762 -0.525 0.000 1.722 246 H HN 0.607 nan 8.280 nan 0.000 0.662 247 C N 1.825 120.640 119.300 -0.808 0.000 2.365 247 C HA 0.359 4.819 4.460 -0.000 0.000 0.349 247 C C 0.059 175.012 174.990 -0.062 0.000 1.191 247 C CA -0.458 58.341 59.018 -0.366 0.000 2.114 247 C CB 1.598 29.149 27.740 -0.314 0.000 2.367 247 C HN 0.421 nan 8.230 nan 0.000 0.530 248 D N 2.197 122.634 120.400 0.061 0.000 2.477 248 D HA 0.250 4.890 4.640 -0.000 0.000 0.239 248 D C -0.606 175.740 176.300 0.077 0.000 1.102 248 D CA 0.202 54.290 54.000 0.146 0.000 0.901 248 D CB 1.072 41.957 40.800 0.142 0.000 1.026 248 D HN 0.496 nan 8.370 nan 0.000 0.515 249 T N 0.803 115.408 114.554 0.084 0.000 2.772 249 T HA 0.507 4.857 4.350 -0.000 0.000 0.288 249 T C 0.558 175.281 174.700 0.038 0.000 0.994 249 T CA -0.676 61.449 62.100 0.042 0.000 0.951 249 T CB 1.555 70.445 68.868 0.036 0.000 0.933 249 T HN 0.338 nan 8.240 nan 0.000 0.447 250 A N 3.417 126.240 122.820 0.006 0.000 2.587 250 A HA 0.338 4.657 4.320 -0.000 0.000 0.235 250 A C 0.469 178.048 177.584 -0.008 0.000 1.044 250 A CA -0.154 51.879 52.037 -0.007 0.000 0.754 250 A CB -0.006 18.976 19.000 -0.030 0.000 0.968 250 A HN 0.699 nan 8.150 nan 0.000 0.509 251 V N 3.184 123.095 119.914 -0.006 0.000 2.509 251 V HA 0.521 4.641 4.120 -0.000 0.000 0.284 251 V C 1.247 177.336 176.094 -0.008 0.000 1.047 251 V CA 0.660 62.959 62.300 -0.003 0.000 0.952 251 V CB 1.259 33.078 31.823 -0.006 0.000 0.988 251 V HN 1.195 nan 8.190 nan 0.000 0.469 252 G N 3.199 111.999 108.800 0.001 0.000 2.754 252 G HA2 0.135 4.095 3.960 -0.000 0.000 0.210 252 G HA3 0.135 4.095 3.960 -0.000 0.000 0.210 252 G C 0.323 175.237 174.900 0.023 0.000 2.092 252 G CA -0.018 45.081 45.100 -0.002 0.000 0.766 252 G HN 0.574 nan 8.290 nan 0.000 0.745 253 T N 3.143 117.724 114.554 0.044 0.000 2.867 253 T HA 0.325 4.675 4.350 -0.000 0.000 0.297 253 T C -1.523 173.238 174.700 0.101 0.000 0.989 253 T CA -0.267 61.879 62.100 0.076 0.000 1.159 253 T CB 1.714 70.644 68.868 0.103 0.000 0.928 253 T HN 0.259 nan 8.240 nan 0.000 0.538 254 P HA 0.218 nan 4.420 nan 0.000 0.266 254 P C 0.109 177.495 177.300 0.144 0.000 1.381 254 P CA 0.016 63.178 63.100 0.103 0.000 0.940 254 P CB 0.358 32.110 31.700 0.087 0.000 1.435 255 D N -0.142 120.378 120.400 0.199 0.000 2.158 255 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 255 D C 0.805 177.182 176.300 0.129 0.000 0.995 255 D CA 1.613 55.731 54.000 0.196 0.000 0.846 255 D CB -0.604 40.349 40.800 0.255 0.000 0.941 255 D HN 0.306 nan 8.370 nan 0.000 0.456 256 Y N -0.402 120.023 120.300 0.208 0.000 2.458 256 Y HA 0.215 4.765 4.550 -0.000 0.000 0.256 256 Y C 0.301 176.365 175.900 0.273 0.000 1.159 256 Y CA -0.433 57.821 58.100 0.256 0.000 1.261 256 Y CB 0.521 39.084 38.460 0.172 0.000 1.119 256 Y HN -0.134 nan 8.280 nan 0.000 0.524 257 I N 0.984 121.692 120.570 0.229 0.000 2.395 257 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 257 I C 0.818 176.735 176.117 -0.332 0.000 1.023 257 I CA -0.547 60.748 61.300 -0.009 0.000 1.350 257 I CB 0.791 38.761 38.000 -0.050 0.000 1.409 257 I HN 0.072 nan 8.210 nan 0.000 0.507 258 S N 7.109 122.380 115.700 -0.715 0.000 2.603 258 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 258 S C -1.823 172.180 174.600 -0.995 0.000 1.317 258 S CA -0.909 56.370 58.200 -1.534 0.000 1.012 258 S CB 1.078 63.565 63.200 -1.187 0.000 0.926 258 S HN 0.400 nan 8.310 nan 0.000 0.539 259 P HA -0.198 nan 4.420 nan 0.000 0.215 259 P C 1.709 178.757 177.300 -0.420 0.000 1.157 259 P CA 1.571 64.284 63.100 -0.644 0.000 0.874 259 P CB -0.069 31.291 31.700 -0.568 0.000 0.790 260 E N -0.251 119.715 120.200 -0.389 0.000 2.150 260 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 260 E C 1.884 178.314 176.600 -0.282 0.000 0.985 260 E CA 1.249 57.507 56.400 -0.237 0.000 0.814 260 E CB -1.414 28.211 29.700 -0.125 0.000 0.752 260 E HN 0.107 nan 8.360 nan 0.000 0.466 261 V N 1.729 121.356 119.914 -0.477 0.000 2.379 261 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 261 V C 2.674 178.592 176.094 -0.293 0.000 1.044 261 V CA 1.238 63.177 62.300 -0.602 0.000 1.036 261 V CB -0.513 30.869 31.823 -0.736 0.000 0.664 261 V HN 0.164 nan 8.190 nan 0.000 0.453 262 L N -0.478 120.592 121.223 -0.254 0.000 2.046 262 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 262 L C 2.590 179.435 176.870 -0.042 0.000 1.077 262 L CA 1.756 56.536 54.840 -0.100 0.000 0.747 262 L CB -0.620 41.377 42.059 -0.103 0.000 0.896 262 L HN 0.266 nan 8.230 nan 0.000 0.432 263 K N -0.616 119.728 120.400 -0.092 0.000 2.057 263 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 263 K C 2.432 178.997 176.600 -0.059 0.000 1.050 263 K CA 1.494 57.748 56.287 -0.055 0.000 0.935 263 K CB -0.189 32.268 32.500 -0.072 0.000 0.715 263 K HN 0.133 nan 8.250 nan 0.000 0.439 264 S N 0.938 116.598 115.700 -0.067 0.000 2.383 264 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 264 S C 1.917 176.480 174.600 -0.061 0.000 1.030 264 S CA 1.206 59.368 58.200 -0.063 0.000 1.002 264 S CB -0.111 63.151 63.200 0.102 0.000 0.829 264 S HN 0.221 nan 8.310 nan 0.000 0.467 265 Q N 0.220 120.003 119.800 -0.029 0.000 2.234 265 Q HA -0.044 4.296 4.340 -0.000 0.000 0.206 265 Q C 2.115 178.094 176.000 -0.034 0.000 0.980 265 Q CA 1.396 57.190 55.803 -0.016 0.000 0.869 265 Q CB -1.096 27.632 28.738 -0.016 0.000 0.912 265 Q HN 0.682 nan 8.270 nan 0.000 0.436 266 G N -0.672 108.104 108.800 -0.040 0.000 2.956 266 G HA2 0.198 4.158 3.960 -0.000 0.000 0.207 266 G HA3 0.198 4.158 3.960 -0.000 0.000 0.207 266 G C 0.921 175.788 174.900 -0.056 0.000 1.162 266 G CA 0.508 45.582 45.100 -0.043 0.000 0.796 266 G HN 0.482 nan 8.290 nan 0.000 0.527 267 G N -0.031 108.721 108.800 -0.080 0.000 2.175 267 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 267 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 267 G C 0.153 174.969 174.900 -0.140 0.000 0.982 267 G CA 0.266 45.306 45.100 -0.101 0.000 0.641 267 G HN 0.625 nan 8.290 nan 0.000 0.527 268 D N 0.901 121.221 120.400 -0.134 0.000 2.479 268 D HA 0.568 5.208 4.640 -0.000 0.000 0.218 268 D C 1.097 177.291 176.300 -0.177 0.000 1.131 268 D CA 1.543 55.467 54.000 -0.125 0.000 0.916 268 D CB -0.208 40.548 40.800 -0.072 0.000 1.022 268 D HN 1.476 nan 8.370 nan 0.000 0.515 269 G N 1.672 110.314 108.800 -0.265 0.000 2.750 269 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.228 269 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.228 269 G C -0.788 173.765 174.900 -0.579 0.000 1.367 269 G CA -0.118 44.811 45.100 -0.286 0.000 0.871 269 G HN 0.410 nan 8.290 nan 0.000 0.560 270 Y N -1.387 118.945 120.300 0.053 0.000 3.159 270 Y HA 0.804 5.354 4.550 -0.000 0.000 0.299 270 Y C 0.455 176.429 175.900 0.122 0.000 1.666 270 Y CA -0.039 58.072 58.100 0.019 0.000 1.049 270 Y CB 1.122 39.473 38.460 -0.182 0.000 1.413 270 Y HN 1.141 nan 8.280 nan 0.000 0.576 271 Y N -2.074 118.340 120.300 0.191 0.000 2.713 271 Y HA 0.800 5.350 4.550 -0.000 0.000 0.335 271 Y C -0.368 175.565 175.900 0.055 0.000 1.222 271 Y CA -1.688 56.460 58.100 0.081 0.000 1.061 271 Y CB 0.616 39.098 38.460 0.036 0.000 1.314 271 Y HN 0.659 nan 8.280 nan 0.000 0.453 272 G N 0.168 109.067 108.800 0.164 0.000 2.990 272 G HA2 0.410 4.370 3.960 -0.000 0.000 0.208 272 G HA3 0.410 4.370 3.960 -0.000 0.000 0.208 272 G C 0.067 175.013 174.900 0.077 0.000 1.334 272 G CA -0.799 44.334 45.100 0.055 0.000 1.024 272 G HN 0.915 nan 8.290 nan 0.000 0.574 273 R N 0.024 120.485 120.500 -0.065 0.000 2.285 273 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 273 R C 1.717 177.941 176.300 -0.127 0.000 1.068 273 R CA 1.717 57.667 56.100 -0.250 0.000 1.004 273 R CB -0.334 29.540 30.300 -0.709 0.000 0.873 273 R HN 0.593 nan 8.270 nan 0.000 0.467 274 E N 1.877 122.141 120.200 0.106 0.000 2.219 274 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 274 E C 1.974 178.695 176.600 0.203 0.000 0.998 274 E CA 1.570 58.131 56.400 0.269 0.000 0.818 274 E CB -0.670 29.190 29.700 0.266 0.000 0.741 274 E HN 0.654 nan 8.360 nan 0.000 0.477 275 C N 0.645 120.010 119.300 0.108 0.000 2.435 275 C HA -0.018 4.442 4.460 -0.000 0.000 0.279 275 C C 2.057 177.094 174.990 0.079 0.000 1.321 275 C CA 0.665 59.715 59.018 0.054 0.000 1.752 275 C CB -0.544 27.170 27.740 -0.044 0.000 1.959 275 C HN 0.146 nan 8.230 nan 0.000 0.500 276 D N 0.135 120.507 120.400 -0.047 0.000 2.183 276 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 276 D C 1.898 178.097 176.300 -0.168 0.000 0.969 276 D CA 1.163 55.066 54.000 -0.160 0.000 0.842 276 D CB -0.450 40.156 40.800 -0.323 0.000 0.957 276 D HN 0.798 nan 8.370 nan 0.000 0.484 277 W N 0.549 121.909 121.300 0.100 0.000 2.436 277 W HA -0.061 4.599 4.660 -0.000 0.000 0.284 277 W C 2.347 178.757 176.519 -0.181 0.000 1.225 277 W CA -0.413 56.863 57.345 -0.116 0.000 1.271 277 W CB -0.361 29.181 29.460 0.136 0.000 1.114 277 W HN 0.041 nan 8.180 nan 0.000 0.559 278 W N 1.619 122.995 121.300 0.127 0.000 2.335 278 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 278 W C 1.830 178.376 176.519 0.046 0.000 1.213 278 W CA 2.320 59.716 57.345 0.086 0.000 1.274 278 W CB -0.910 28.573 29.460 0.037 0.000 1.148 278 W HN -0.225 nan 8.180 nan 0.000 0.498 279 S N 0.957 116.835 115.700 0.297 0.000 2.370 279 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 279 S C 1.858 176.559 174.600 0.169 0.000 1.033 279 S CA 1.860 60.226 58.200 0.277 0.000 1.011 279 S CB -0.783 62.553 63.200 0.226 0.000 0.852 279 S HN 0.168 nan 8.310 nan 0.000 0.457 280 V N 1.624 121.540 119.914 0.003 0.000 2.407 280 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 280 V C 2.607 178.723 176.094 0.036 0.000 1.055 280 V CA 1.879 64.187 62.300 0.013 0.000 1.049 280 V CB -1.529 30.186 31.823 -0.180 0.000 0.662 280 V HN 0.589 nan 8.190 nan 0.000 0.455 281 G N -0.077 108.627 108.800 -0.159 0.000 2.418 281 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 281 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 281 G C 1.651 176.537 174.900 -0.025 0.000 1.158 281 G CA 1.184 46.300 45.100 0.026 0.000 0.771 281 G HN 0.393 nan 8.290 nan 0.000 0.545 282 V N 0.522 120.349 119.914 -0.143 0.000 2.407 282 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 282 V C 2.328 178.503 176.094 0.135 0.000 1.055 282 V CA 1.759 63.959 62.300 -0.167 0.000 1.049 282 V CB -0.641 30.968 31.823 -0.357 0.000 0.662 282 V HN 0.375 nan 8.190 nan 0.000 0.455 283 F N 0.733 120.802 119.950 0.198 0.000 2.113 283 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 283 F C 2.037 177.967 175.800 0.216 0.000 1.103 283 F CA 1.742 59.925 58.000 0.304 0.000 1.248 283 F CB -0.485 38.662 39.000 0.246 0.000 0.999 283 F HN 0.134 nan 8.300 nan 0.000 0.475 284 L N -0.210 121.048 121.223 0.058 0.000 2.083 284 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 284 L C 2.206 179.062 176.870 -0.024 0.000 1.083 284 L CA 1.780 56.575 54.840 -0.075 0.000 0.752 284 L CB -1.412 40.674 42.059 0.045 0.000 0.899 284 L HN 0.297 nan 8.230 nan 0.000 0.433 285 F N 0.473 120.367 119.950 -0.094 0.000 2.084 285 F HA -0.218 4.309 4.527 -0.000 0.000 0.296 285 F C 2.565 178.301 175.800 -0.105 0.000 1.111 285 F CA 2.009 59.946 58.000 -0.105 0.000 1.224 285 F CB -0.219 38.658 39.000 -0.206 0.000 0.991 285 F HN 0.281 nan 8.300 nan 0.000 0.471 286 E N 0.118 120.454 120.200 0.228 0.000 2.085 286 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 286 E C 2.236 178.829 176.600 -0.011 0.000 0.994 286 E CA 1.809 58.294 56.400 0.141 0.000 0.801 286 E CB -0.189 29.640 29.700 0.216 0.000 0.743 286 E HN 0.495 nan 8.360 nan 0.000 0.453 287 M N 0.071 119.608 119.600 -0.105 0.000 2.086 287 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 287 M C 2.337 178.590 176.300 -0.078 0.000 1.067 287 M CA 1.327 56.559 55.300 -0.113 0.000 1.116 287 M CB -0.165 32.307 32.600 -0.213 0.000 1.348 287 M HN 0.224 nan 8.290 nan 0.000 0.407 288 L N -1.096 120.055 121.223 -0.121 0.000 2.270 288 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 288 L C 2.080 178.836 176.870 -0.190 0.000 1.104 288 L CA 0.351 55.115 54.840 -0.126 0.000 0.804 288 L CB -0.233 41.750 42.059 -0.127 0.000 0.937 288 L HN 0.112 nan 8.230 nan 0.000 0.450 289 V N -1.108 118.628 119.914 -0.297 0.000 2.949 289 V HA 0.275 4.395 4.120 -0.000 0.000 0.245 289 V C 1.696 177.689 176.094 -0.168 0.000 1.086 289 V CA 1.143 63.243 62.300 -0.333 0.000 1.097 289 V CB 0.433 31.792 31.823 -0.773 0.000 0.762 289 V HN 0.594 nan 8.190 nan 0.000 0.470 290 G N -0.099 108.641 108.800 -0.101 0.000 2.307 290 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.210 290 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.210 290 G C -0.109 174.779 174.900 -0.021 0.000 1.005 290 G CA 0.137 45.208 45.100 -0.048 0.000 0.634 290 G HN 0.473 nan 8.290 nan 0.000 0.496 291 D N 0.369 120.775 120.400 0.011 0.000 2.552 291 D HA 0.558 5.198 4.640 -0.000 0.000 0.239 291 D C 0.378 176.774 176.300 0.159 0.000 1.139 291 D CA 0.470 54.488 54.000 0.030 0.000 0.914 291 D CB 1.369 42.137 40.800 -0.052 0.000 1.461 291 D HN 0.360 nan 8.370 nan 0.000 0.462 292 T N -1.635 112.981 114.554 0.102 0.000 2.913 292 T HA 0.208 4.558 4.350 -0.000 0.000 0.297 292 T C -1.499 173.069 174.700 -0.221 0.000 1.029 292 T CA -1.092 61.005 62.100 -0.006 0.000 1.104 292 T CB 1.383 70.225 68.868 -0.044 0.000 0.964 292 T HN 0.110 nan 8.240 nan 0.000 0.532 293 P HA -0.066 nan 4.420 nan 0.000 0.221 293 P C 0.241 176.818 177.300 -1.205 0.000 1.145 293 P CA 1.091 63.218 63.100 -1.622 0.000 0.795 293 P CB -0.084 30.084 31.700 -2.553 0.000 0.775 294 F N -2.484 117.328 119.950 -0.230 0.000 2.805 294 F HA 0.268 4.795 4.527 -0.000 0.000 0.317 294 F C 0.793 176.576 175.800 -0.029 0.000 1.146 294 F CA -1.536 56.402 58.000 -0.103 0.000 1.265 294 F CB -0.984 37.974 39.000 -0.071 0.000 0.992 294 F HN -0.213 nan 8.300 nan 0.000 0.511 295 Y N 2.461 122.761 120.300 -0.001 0.000 2.597 295 Y HA 0.434 4.984 4.550 -0.000 0.000 0.336 295 Y C -0.053 175.875 175.900 0.048 0.000 1.216 295 Y CA -0.594 57.526 58.100 0.033 0.000 1.463 295 Y CB 0.435 38.905 38.460 0.017 0.000 1.303 295 Y HN 0.196 nan 8.280 nan 0.000 0.576 296 A N 4.127 126.312 122.820 -1.058 0.000 2.577 296 A HA 0.294 4.614 4.320 -0.000 0.000 0.297 296 A C -0.233 176.887 177.584 -0.774 0.000 1.060 296 A CA -0.364 51.253 52.037 -0.701 0.000 0.697 296 A CB 0.448 19.300 19.000 -0.248 0.000 1.281 296 A HN 0.798 nan 8.150 nan 0.000 0.402 297 D N 0.775 120.915 120.400 -0.433 0.000 2.403 297 D HA 0.064 4.704 4.640 -0.000 0.000 0.227 297 D C 0.706 176.929 176.300 -0.127 0.000 0.995 297 D CA 1.290 55.167 54.000 -0.205 0.000 0.928 297 D CB -0.218 40.564 40.800 -0.030 0.000 0.887 297 D HN 0.644 nan 8.370 nan 0.000 0.529 298 S N -1.700 113.917 115.700 -0.139 0.000 2.595 298 S HA 0.370 4.840 4.470 -0.000 0.000 0.281 298 S C 0.528 175.092 174.600 -0.061 0.000 1.117 298 S CA -1.071 57.086 58.200 -0.071 0.000 0.873 298 S CB 1.685 64.858 63.200 -0.044 0.000 1.108 298 S HN 0.068 nan 8.310 nan 0.000 0.477 299 L N 1.658 122.863 121.223 -0.030 0.000 2.017 299 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 299 L C 2.343 179.227 176.870 0.023 0.000 1.073 299 L CA 1.526 56.362 54.840 -0.006 0.000 0.745 299 L CB -0.374 41.679 42.059 -0.009 0.000 0.894 299 L HN 0.723 nan 8.230 nan 0.000 0.432 300 V N -0.016 119.901 119.914 0.005 0.000 2.720 300 V HA -0.160 3.960 4.120 -0.000 0.000 0.256 300 V C 2.234 178.377 176.094 0.082 0.000 1.082 300 V CA 1.837 64.157 62.300 0.034 0.000 1.101 300 V CB -0.480 31.332 31.823 -0.018 0.000 0.693 300 V HN 0.648 nan 8.190 nan 0.000 0.479 301 G N -1.135 107.679 108.800 0.024 0.000 2.403 301 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 301 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 301 G C 1.592 176.500 174.900 0.012 0.000 1.154 301 G CA 1.243 46.346 45.100 0.005 0.000 0.784 301 G HN 0.491 nan 8.290 nan 0.000 0.538 302 T N -0.100 114.460 114.554 0.010 0.000 2.770 302 T HA -0.104 4.246 4.350 -0.000 0.000 0.263 302 T C 1.925 176.644 174.700 0.032 0.000 1.039 302 T CA 1.126 63.243 62.100 0.028 0.000 1.142 302 T CB -0.351 68.532 68.868 0.025 0.000 0.868 302 T HN 0.325 nan 8.240 nan 0.000 0.435 303 Y N 2.140 122.409 120.300 -0.052 0.000 2.069 303 Y HA -0.247 4.303 4.550 -0.000 0.000 0.278 303 Y C 2.838 178.687 175.900 -0.085 0.000 1.175 303 Y CA 1.915 59.970 58.100 -0.076 0.000 1.134 303 Y CB -0.812 37.608 38.460 -0.067 0.000 0.965 303 Y HN 0.185 nan 8.280 nan 0.000 0.498 304 S N -0.317 115.375 115.700 -0.013 0.000 2.370 304 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 304 S C 2.027 176.541 174.600 -0.144 0.000 1.033 304 S CA 1.824 59.973 58.200 -0.086 0.000 1.011 304 S CB -0.387 62.846 63.200 0.055 0.000 0.852 304 S HN 0.599 nan 8.310 nan 0.000 0.457 305 K N 0.192 120.547 120.400 -0.075 0.000 2.097 305 K HA 0.068 4.388 4.320 -0.000 0.000 0.205 305 K C 2.011 178.502 176.600 -0.180 0.000 1.050 305 K CA 1.463 57.745 56.287 -0.008 0.000 0.938 305 K CB -0.248 32.342 32.500 0.150 0.000 0.718 305 K HN 0.447 nan 8.250 nan 0.000 0.442 306 I N 0.730 121.061 120.570 -0.399 0.000 2.202 306 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 306 I C 2.059 177.914 176.117 -0.437 0.000 1.091 306 I CA 0.872 61.743 61.300 -0.715 0.000 1.368 306 I CB -0.155 37.484 38.000 -0.601 0.000 1.058 306 I HN 0.153 nan 8.210 nan 0.000 0.410 307 M N -0.300 119.028 119.600 -0.452 0.000 2.446 307 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 307 M C 0.820 176.997 176.300 -0.206 0.000 1.066 307 M CA 1.372 56.464 55.300 -0.345 0.000 1.087 307 M CB -1.372 30.948 32.600 -0.467 0.000 1.406 307 M HN 0.155 nan 8.290 nan 0.000 0.459 308 D N -0.948 119.338 120.400 -0.189 0.000 2.772 308 D HA 0.056 4.696 4.640 -0.000 0.000 0.272 308 D C 1.300 177.520 176.300 -0.134 0.000 1.314 308 D CA -0.044 53.855 54.000 -0.168 0.000 0.835 308 D CB -0.025 40.716 40.800 -0.099 0.000 1.080 308 D HN 0.466 nan 8.370 nan 0.000 0.482 309 H N -0.616 118.425 119.070 -0.048 0.000 2.460 309 H HA -0.058 4.498 4.556 -0.000 0.000 0.297 309 H C 1.625 177.053 175.328 0.167 0.000 1.103 309 H CA 1.252 57.380 56.048 0.134 0.000 1.292 309 H CB -0.018 29.851 29.762 0.177 0.000 1.376 309 H HN 0.026 nan 8.280 nan 0.000 0.531 310 K N 0.058 120.220 120.400 -0.396 0.000 2.063 310 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 310 K C 1.331 177.922 176.600 -0.016 0.000 1.048 310 K CA 1.629 57.827 56.287 -0.149 0.000 0.928 310 K CB 0.015 32.387 32.500 -0.212 0.000 0.713 310 K HN 0.494 nan 8.250 nan 0.000 0.442 311 N N -0.575 118.111 118.700 -0.024 0.000 2.414 311 N HA -0.044 4.696 4.740 -0.000 0.000 0.177 311 N C 1.646 177.182 175.510 0.043 0.000 1.062 311 N CA 0.899 53.956 53.050 0.012 0.000 0.890 311 N CB 0.486 38.969 38.487 -0.006 0.000 1.070 311 N HN 0.131 nan 8.380 nan 0.000 0.454 312 S N 0.470 116.218 115.700 0.080 0.000 2.470 312 S HA 0.054 4.524 4.470 -0.000 0.000 0.225 312 S C 0.871 175.517 174.600 0.078 0.000 1.006 312 S CA -0.184 58.084 58.200 0.113 0.000 0.934 312 S CB -0.317 62.999 63.200 0.194 0.000 0.778 312 S HN 0.147 nan 8.310 nan 0.000 0.517 313 L N 2.526 123.812 121.223 0.104 0.000 2.477 313 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 313 L C -0.392 176.383 176.870 -0.158 0.000 1.157 313 L CA -0.304 54.456 54.840 -0.133 0.000 0.889 313 L CB 0.331 42.367 42.059 -0.037 0.000 1.158 313 L HN 0.532 nan 8.230 nan 0.000 0.473 314 C N 5.616 124.739 119.300 -0.296 0.000 2.891 314 C HA 0.558 5.018 4.460 -0.000 0.000 0.342 314 C C -0.985 173.906 174.990 -0.165 0.000 1.126 314 C CA -1.024 57.916 59.018 -0.130 0.000 1.322 314 C CB 0.345 28.069 27.740 -0.027 0.000 1.763 314 C HN 0.677 nan 8.230 nan 0.000 0.491 315 F N 4.938 124.958 119.950 0.118 0.000 2.404 315 F HA 0.517 5.043 4.527 -0.000 0.000 0.354 315 F C -1.594 174.215 175.800 0.015 0.000 1.122 315 F CA -1.801 56.243 58.000 0.075 0.000 1.080 315 F CB 0.755 39.765 39.000 0.017 0.000 1.131 315 F HN 0.447 nan 8.300 nan 0.000 0.471 316 P HA 0.068 nan 4.420 nan 0.000 0.266 316 P C 0.113 177.450 177.300 0.061 0.000 1.195 316 P CA 0.011 63.153 63.100 0.069 0.000 0.768 316 P CB 0.806 32.517 31.700 0.019 0.000 0.838 317 E N 1.091 121.315 120.200 0.040 0.000 2.077 317 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 317 E C 1.084 177.683 176.600 -0.001 0.000 0.989 317 E CA 1.641 58.053 56.400 0.020 0.000 0.800 317 E CB -0.604 29.104 29.700 0.013 0.000 0.746 317 E HN 0.512 nan 8.360 nan 0.000 0.452 318 D N 1.066 121.463 120.400 -0.005 0.000 2.144 318 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 318 D C 0.379 176.660 176.300 -0.032 0.000 0.984 318 D CA 1.309 55.297 54.000 -0.019 0.000 0.834 318 D CB -0.342 40.447 40.800 -0.019 0.000 0.955 318 D HN 0.238 nan 8.370 nan 0.000 0.465 319 A N 1.023 123.823 122.820 -0.034 0.000 2.515 319 A HA 0.028 4.348 4.320 -0.000 0.000 0.263 319 A C 0.253 177.802 177.584 -0.058 0.000 1.096 319 A CA 0.028 52.030 52.037 -0.058 0.000 0.769 319 A CB -0.284 18.667 19.000 -0.081 0.000 1.040 319 A HN 0.130 nan 8.150 nan 0.000 0.505 320 E N 3.749 123.910 120.200 -0.065 0.000 1.924 320 E HA 0.293 4.643 4.350 -0.000 0.000 0.261 320 E C -0.623 175.930 176.600 -0.078 0.000 1.088 320 E CA -0.442 55.918 56.400 -0.067 0.000 0.909 320 E CB 0.061 29.726 29.700 -0.058 0.000 1.112 320 E HN 0.548 nan 8.360 nan 0.000 0.425 321 I N 3.366 123.873 120.570 -0.106 0.000 2.353 321 I HA 0.084 4.254 4.170 -0.000 0.000 0.293 321 I C 0.999 177.038 176.117 -0.129 0.000 0.992 321 I CA -0.478 60.746 61.300 -0.126 0.000 1.268 321 I CB 0.926 38.802 38.000 -0.207 0.000 1.387 321 I HN 0.436 nan 8.210 nan 0.000 0.478 322 S N 6.074 121.731 115.700 -0.072 0.000 2.589 322 S HA 0.079 4.549 4.470 -0.000 0.000 0.265 322 S C 1.220 175.750 174.600 -0.116 0.000 1.342 322 S CA -0.196 57.964 58.200 -0.067 0.000 1.005 322 S CB 1.224 64.436 63.200 0.019 0.000 0.909 322 S HN 0.749 nan 8.310 nan 0.000 0.555 323 K N 0.320 120.623 120.400 -0.161 0.000 2.063 323 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 323 K C 1.748 178.283 176.600 -0.108 0.000 1.048 323 K CA 1.707 57.876 56.287 -0.197 0.000 0.928 323 K CB -0.490 31.844 32.500 -0.277 0.000 0.713 323 K HN 0.792 nan 8.250 nan 0.000 0.442 324 H N 0.042 119.134 119.070 0.038 0.000 2.357 324 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 324 H C 2.048 177.407 175.328 0.051 0.000 1.082 324 H CA 1.341 57.477 56.048 0.147 0.000 1.342 324 H CB -0.397 29.512 29.762 0.245 0.000 1.389 324 H HN 0.384 nan 8.280 nan 0.000 0.511 325 A N 1.369 124.235 122.820 0.077 0.000 1.902 325 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 325 A C 2.399 179.813 177.584 -0.283 0.000 1.181 325 A CA 1.540 53.379 52.037 -0.330 0.000 0.623 325 A CB -0.286 18.611 19.000 -0.171 0.000 0.818 325 A HN 0.279 nan 8.150 nan 0.000 0.443 326 K N -0.545 119.712 120.400 -0.238 0.000 2.025 326 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 326 K C 2.100 178.621 176.600 -0.132 0.000 1.049 326 K CA 1.146 57.238 56.287 -0.326 0.000 0.933 326 K CB -0.283 31.899 32.500 -0.531 0.000 0.714 326 K HN 0.550 nan 8.250 nan 0.000 0.438 327 N N 1.497 120.161 118.700 -0.060 0.000 2.069 327 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 327 N C 1.924 177.429 175.510 -0.008 0.000 1.031 327 N CA 1.174 54.248 53.050 0.041 0.000 0.852 327 N CB -0.050 38.545 38.487 0.180 0.000 1.018 327 N HN 0.052 nan 8.380 nan 0.000 0.423 328 L N 1.584 122.682 121.223 -0.209 0.000 2.005 328 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 328 L C 2.348 179.041 176.870 -0.295 0.000 1.072 328 L CA 1.240 55.737 54.840 -0.572 0.000 0.744 328 L CB -0.789 40.694 42.059 -0.960 0.000 0.895 328 L HN 0.176 nan 8.230 nan 0.000 0.433 329 I N -1.155 119.342 120.570 -0.121 0.000 2.151 329 I HA -0.432 3.738 4.170 -0.000 0.000 0.243 329 I C 2.515 178.702 176.117 0.118 0.000 1.080 329 I CA 1.693 63.051 61.300 0.097 0.000 1.339 329 I CB -0.572 37.569 38.000 0.235 0.000 1.039 329 I HN 0.384 nan 8.210 nan 0.000 0.409 330 C N 0.627 120.002 119.300 0.124 0.000 2.435 330 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 330 C C 3.119 178.153 174.990 0.073 0.000 1.321 330 C CA 0.741 59.837 59.018 0.130 0.000 1.752 330 C CB -1.262 26.566 27.740 0.146 0.000 1.959 330 C HN 0.601 nan 8.230 nan 0.000 0.500 331 A N -0.515 122.293 122.820 -0.020 0.000 2.015 331 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 331 A C 1.713 179.277 177.584 -0.033 0.000 1.163 331 A CA 1.387 53.384 52.037 -0.068 0.000 0.646 331 A CB -0.523 18.371 19.000 -0.177 0.000 0.806 331 A HN 0.507 nan 8.150 nan 0.000 0.448 332 F N -0.498 119.472 119.950 0.033 0.000 2.317 332 F HA 0.232 4.759 4.527 -0.000 0.000 0.293 332 F C 1.052 176.859 175.800 0.012 0.000 1.085 332 F CA 0.247 58.283 58.000 0.060 0.000 1.390 332 F CB -0.209 38.815 39.000 0.039 0.000 1.077 332 F HN -0.037 nan 8.300 nan 0.000 0.517 333 L N 1.825 123.089 121.223 0.067 0.000 2.583 333 L HA 0.227 4.567 4.340 -0.000 0.000 0.239 333 L C 0.172 177.116 176.870 0.124 0.000 1.347 333 L CA -0.251 54.456 54.840 -0.220 0.000 1.246 333 L CB -1.422 40.410 42.059 -0.378 0.000 1.496 333 L HN 0.127 nan 8.230 nan 0.000 0.413 334 T N -4.931 109.791 114.554 0.279 0.000 2.804 334 T HA 0.371 4.721 4.350 -0.000 0.000 0.290 334 T C -0.376 174.494 174.700 0.285 0.000 1.099 334 T CA -1.070 61.213 62.100 0.305 0.000 1.011 334 T CB 1.799 70.807 68.868 0.234 0.000 1.291 334 T HN -0.036 nan 8.240 nan 0.000 0.523 335 D N 0.597 121.160 120.400 0.272 0.000 2.400 335 D HA 0.128 4.768 4.640 -0.000 0.000 0.238 335 D C 1.647 178.043 176.300 0.160 0.000 1.157 335 D CA -0.150 53.960 54.000 0.183 0.000 0.889 335 D CB 1.186 42.086 40.800 0.168 0.000 1.199 335 D HN 0.757 nan 8.370 nan 0.000 0.436 336 R N 1.437 122.008 120.500 0.119 0.000 2.105 336 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 336 R C 1.286 177.665 176.300 0.132 0.000 1.135 336 R CA 1.396 57.579 56.100 0.137 0.000 0.967 336 R CB -0.339 30.023 30.300 0.103 0.000 0.861 336 R HN 0.280 nan 8.270 nan 0.000 0.442 337 E N 0.861 121.124 120.200 0.106 0.000 2.171 337 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 337 E C 1.598 178.255 176.600 0.095 0.000 0.997 337 E CA 1.890 58.345 56.400 0.092 0.000 0.810 337 E CB 0.036 29.781 29.700 0.075 0.000 0.738 337 E HN 0.517 nan 8.360 nan 0.000 0.467 338 V N -2.208 117.771 119.914 0.108 0.000 3.159 338 V HA 0.303 4.423 4.120 -0.000 0.000 0.333 338 V C 0.500 176.664 176.094 0.116 0.000 1.424 338 V CA -0.650 61.710 62.300 0.100 0.000 1.125 338 V CB -0.094 31.783 31.823 0.090 0.000 1.075 338 V HN -0.043 nan 8.190 nan 0.000 0.482 339 R N 1.126 121.719 120.500 0.155 0.000 2.543 339 R HA 0.370 4.710 4.340 -0.000 0.000 0.277 339 R C -0.157 176.237 176.300 0.156 0.000 1.074 339 R CA -0.655 55.563 56.100 0.197 0.000 1.076 339 R CB 0.901 31.378 30.300 0.295 0.000 0.993 339 R HN 0.454 nan 8.270 nan 0.000 0.459 340 L N 4.324 125.601 121.223 0.091 0.000 2.499 340 L HA 0.147 4.487 4.340 -0.000 0.000 0.273 340 L C 1.060 177.947 176.870 0.029 0.000 1.195 340 L CA 2.130 56.951 54.840 -0.032 0.000 0.882 340 L CB 0.886 42.769 42.059 -0.294 0.000 1.133 340 L HN 0.964 nan 8.230 nan 0.000 0.483 341 G N 3.451 112.224 108.800 -0.045 0.000 2.253 341 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.209 341 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.209 341 G C 1.312 176.275 174.900 0.105 0.000 0.997 341 G CA 0.153 45.190 45.100 -0.104 0.000 0.640 341 G HN 0.534 nan 8.290 nan 0.000 0.496 342 R N 0.797 121.374 120.500 0.129 0.000 2.159 342 R HA 0.009 4.349 4.340 -0.000 0.000 0.237 342 R C 1.044 177.400 176.300 0.093 0.000 1.131 342 R CA 1.244 57.423 56.100 0.133 0.000 0.982 342 R CB -0.366 30.003 30.300 0.114 0.000 0.868 342 R HN 0.489 nan 8.270 nan 0.000 0.453 343 N N 0.067 118.802 118.700 0.059 0.000 2.321 343 N HA 0.148 4.888 4.740 -0.000 0.000 0.242 343 N C 0.258 175.789 175.510 0.035 0.000 1.141 343 N CA 0.728 53.803 53.050 0.041 0.000 0.864 343 N CB 1.022 39.522 38.487 0.021 0.000 1.100 343 N HN 0.254 nan 8.380 nan 0.000 0.510 344 G N -0.346 108.492 108.800 0.063 0.000 2.710 344 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.668 344 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.668 344 G C 0.721 175.619 174.900 -0.004 0.000 1.320 344 G CA -0.354 44.786 45.100 0.067 0.000 0.860 344 G HN 0.031 nan 8.290 nan 0.000 0.538 345 V N -1.950 117.959 119.914 -0.008 0.000 2.719 345 V HA 0.092 4.212 4.120 -0.000 0.000 0.252 345 V C 2.431 178.386 176.094 -0.231 0.000 1.065 345 V CA 2.426 64.634 62.300 -0.153 0.000 1.086 345 V CB -0.477 31.286 31.823 -0.099 0.000 0.700 345 V HN 0.808 nan 8.190 nan 0.000 0.467 346 E N 2.283 122.390 120.200 -0.156 0.000 2.097 346 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 346 E C 2.196 178.703 176.600 -0.154 0.000 1.000 346 E CA 2.129 58.427 56.400 -0.170 0.000 0.804 346 E CB -0.379 29.265 29.700 -0.094 0.000 0.740 346 E HN 0.908 nan 8.360 nan 0.000 0.454 347 E N -0.447 119.687 120.200 -0.110 0.000 2.347 347 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 347 E C 1.977 178.536 176.600 -0.068 0.000 1.008 347 E CA 0.859 57.215 56.400 -0.074 0.000 0.852 347 E CB -0.224 29.445 29.700 -0.052 0.000 0.783 347 E HN 0.364 nan 8.360 nan 0.000 0.505 348 I N 0.949 121.432 120.570 -0.145 0.000 2.400 348 I HA -0.122 4.048 4.170 -0.000 0.000 0.248 348 I C 2.199 178.325 176.117 0.015 0.000 1.109 348 I CA 0.712 61.953 61.300 -0.099 0.000 1.425 348 I CB -0.061 37.769 38.000 -0.283 0.000 1.094 348 I HN 0.000 nan 8.210 nan 0.000 0.425 349 K N 0.667 120.872 120.400 -0.325 0.000 2.209 349 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 349 K C 1.763 178.391 176.600 0.047 0.000 1.048 349 K CA 1.077 57.010 56.287 -0.591 0.000 0.940 349 K CB -0.069 31.627 32.500 -1.340 0.000 0.729 349 K HN 0.339 nan 8.250 nan 0.000 0.451 350 Q N -0.078 119.752 119.800 0.050 0.000 2.415 350 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 350 Q C -0.012 176.092 176.000 0.173 0.000 0.946 350 Q CA -0.072 55.801 55.803 0.116 0.000 0.951 350 Q CB 0.186 28.936 28.738 0.020 0.000 1.026 350 Q HN 0.266 nan 8.270 nan 0.000 0.510 351 H N 0.595 119.793 119.070 0.213 0.000 2.764 351 H HA 0.018 4.574 4.556 -0.000 0.000 0.341 351 H C -1.841 173.530 175.328 0.071 0.000 1.072 351 H CA -1.624 54.496 56.048 0.119 0.000 1.444 351 H CB 1.376 31.197 29.762 0.099 0.000 1.458 351 H HN -0.059 nan 8.280 nan 0.000 0.572 352 P HA -0.194 nan 4.420 nan 0.000 0.217 352 P C 1.427 178.569 177.300 -0.263 0.000 1.148 352 P CA 1.001 63.844 63.100 -0.428 0.000 0.828 352 P CB -0.194 30.894 31.700 -1.019 0.000 0.783 353 F N -0.509 119.415 119.950 -0.044 0.000 2.202 353 F HA -0.168 4.359 4.527 -0.000 0.000 0.301 353 F C 1.561 177.248 175.800 -0.188 0.000 1.082 353 F CA 1.388 59.304 58.000 -0.139 0.000 1.313 353 F CB -0.728 38.064 39.000 -0.346 0.000 1.024 353 F HN -0.194 nan 8.300 nan 0.000 0.495 354 F N 0.383 120.415 119.950 0.136 0.000 2.748 354 F HA 0.092 4.619 4.527 -0.000 0.000 0.299 354 F C 1.058 176.744 175.800 -0.191 0.000 1.154 354 F CA 0.184 58.208 58.000 0.041 0.000 1.446 354 F CB -0.890 38.403 39.000 0.488 0.000 1.112 354 F HN -0.367 nan 8.300 nan 0.000 0.584 355 K N 2.448 122.819 120.400 -0.048 0.000 2.416 355 K HA 0.131 4.451 4.320 -0.000 0.000 0.283 355 K C -0.090 176.343 176.600 -0.279 0.000 1.037 355 K CA 0.196 56.396 56.287 -0.145 0.000 0.995 355 K CB 0.077 32.518 32.500 -0.099 0.000 0.938 355 K HN 0.515 nan 8.250 nan 0.000 0.475 356 N N -0.561 117.902 118.700 -0.396 0.000 3.116 356 N HA 0.206 4.946 4.740 -0.000 0.000 0.244 356 N C -1.160 174.109 175.510 -0.402 0.000 1.485 356 N CA -0.743 52.044 53.050 -0.439 0.000 0.884 356 N CB 0.870 38.948 38.487 -0.681 0.000 1.415 356 N HN 0.212 nan 8.380 nan 0.000 0.524 357 D N -1.796 118.421 120.400 -0.305 0.000 2.501 357 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 357 D C 0.381 176.573 176.300 -0.181 0.000 1.202 357 D CA -0.007 53.866 54.000 -0.211 0.000 0.829 357 D CB 0.361 41.084 40.800 -0.127 0.000 1.023 357 D HN 0.619 nan 8.370 nan 0.000 0.499 358 Q N -0.055 119.586 119.800 -0.264 0.000 2.304 358 Q HA 0.190 4.530 4.340 -0.000 0.000 0.204 358 Q C 0.286 176.285 176.000 -0.001 0.000 0.936 358 Q CA 0.373 56.112 55.803 -0.107 0.000 0.878 358 Q CB 0.493 29.213 28.738 -0.030 0.000 0.983 358 Q HN 0.511 nan 8.270 nan 0.000 0.516 359 W N 0.808 122.089 121.300 -0.032 0.000 3.042 359 W HA 0.573 5.233 4.660 -0.000 0.000 0.342 359 W C -1.355 175.102 176.519 -0.104 0.000 1.240 359 W CA -1.043 56.277 57.345 -0.042 0.000 1.166 359 W CB 0.333 29.787 29.460 -0.010 0.000 1.469 359 W HN -0.019 nan 8.180 nan 0.000 0.579 360 N N -1.343 117.562 118.700 0.343 0.000 2.577 360 N HA 0.398 5.138 4.740 -0.000 0.000 0.285 360 N C -0.349 175.323 175.510 0.270 0.000 1.309 360 N CA -0.874 52.302 53.050 0.210 0.000 0.798 360 N CB 0.977 39.544 38.487 0.134 0.000 1.463 360 N HN 0.503 nan 8.380 nan 0.000 0.518 361 W N -0.726 120.753 121.300 0.298 0.000 2.611 361 W HA 0.091 4.751 4.660 -0.000 0.000 0.251 361 W C 0.648 177.248 176.519 0.135 0.000 1.265 361 W CA 0.198 57.652 57.345 0.182 0.000 1.295 361 W CB 0.099 29.619 29.460 0.101 0.000 1.129 361 W HN 0.539 nan 8.180 nan 0.000 0.630 362 D N -0.666 119.916 120.400 0.303 0.000 2.277 362 D HA -0.076 4.564 4.640 -0.000 0.000 0.209 362 D C 1.474 177.870 176.300 0.159 0.000 0.970 362 D CA 0.937 55.065 54.000 0.213 0.000 0.874 362 D CB -0.255 40.644 40.800 0.165 0.000 0.982 362 D HN 0.300 nan 8.370 nan 0.000 0.504 363 N N 0.688 119.480 118.700 0.154 0.000 2.197 363 N HA -0.001 4.739 4.740 -0.000 0.000 0.228 363 N C 1.363 176.939 175.510 0.109 0.000 1.212 363 N CA -0.205 52.911 53.050 0.109 0.000 0.883 363 N CB -0.278 38.270 38.487 0.102 0.000 1.107 363 N HN 0.142 nan 8.380 nan 0.000 0.519 364 I N 0.597 121.230 120.570 0.105 0.000 2.248 364 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 364 I C 2.055 178.207 176.117 0.057 0.000 1.107 364 I CA 1.168 62.474 61.300 0.010 0.000 1.373 364 I CB 0.147 37.883 38.000 -0.441 0.000 1.055 364 I HN 0.112 nan 8.210 nan 0.000 0.418 365 R N 0.586 121.076 120.500 -0.017 0.000 2.323 365 R HA -0.021 4.319 4.340 -0.000 0.000 0.198 365 R C 0.875 176.897 176.300 -0.464 0.000 0.988 365 R CA 0.522 56.425 56.100 -0.327 0.000 1.041 365 R CB 0.118 30.134 30.300 -0.473 0.000 0.926 365 R HN 0.515 nan 8.270 nan 0.000 0.476 366 E N -0.326 119.781 120.200 -0.155 0.000 2.548 366 E HA 0.019 4.369 4.350 -0.000 0.000 0.206 366 E C -0.060 176.546 176.600 0.010 0.000 1.005 366 E CA -0.014 56.323 56.400 -0.105 0.000 0.951 366 E CB 1.074 30.740 29.700 -0.057 0.000 1.035 366 E HN 0.222 nan 8.360 nan 0.000 0.470 367 T N -2.337 112.288 114.554 0.119 0.000 2.938 367 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 367 T C 0.161 174.968 174.700 0.178 0.000 1.028 367 T CA -0.940 61.254 62.100 0.156 0.000 1.005 367 T CB 1.816 70.812 68.868 0.214 0.000 1.157 367 T HN -0.011 nan 8.240 nan 0.000 0.550 368 A N 0.999 123.845 122.820 0.043 0.000 2.451 368 A HA 0.635 4.955 4.320 -0.000 0.000 0.266 368 A C 0.852 178.242 177.584 -0.323 0.000 1.119 368 A CA -0.326 51.663 52.037 -0.080 0.000 0.786 368 A CB -1.036 17.914 19.000 -0.084 0.000 1.061 368 A HN 1.364 nan 8.150 nan 0.000 0.503 369 A N 4.541 127.052 122.820 -0.514 0.000 2.366 369 A HA 0.550 4.870 4.320 -0.000 0.000 0.249 369 A C -1.054 175.995 177.584 -0.891 0.000 1.084 369 A CA -1.073 50.355 52.037 -1.015 0.000 0.794 369 A CB -0.260 18.185 19.000 -0.926 0.000 1.034 369 A HN 0.627 nan 8.150 nan 0.000 0.491 370 P HA -0.047 nan 4.420 nan 0.000 0.215 370 P C -0.166 176.523 177.300 -1.018 0.000 1.157 370 P CA 1.082 63.419 63.100 -1.273 0.000 0.868 370 P CB 0.060 30.559 31.700 -2.001 0.000 0.788 371 V N 0.151 119.598 119.914 -0.778 0.000 2.380 371 V HA 0.184 4.304 4.120 -0.000 0.000 0.286 371 V C -0.325 175.608 176.094 -0.269 0.000 1.015 371 V CA -0.716 61.291 62.300 -0.490 0.000 0.834 371 V CB 2.111 33.658 31.823 -0.460 0.000 1.009 371 V HN -0.311 nan 8.190 nan 0.000 0.428 372 V N 7.673 127.472 119.914 -0.192 0.000 2.333 372 V HA 0.335 4.455 4.120 -0.000 0.000 0.274 372 V C -1.681 174.385 176.094 -0.048 0.000 1.028 372 V CA -1.630 60.609 62.300 -0.101 0.000 0.851 372 V CB 1.450 33.232 31.823 -0.070 0.000 1.000 372 V HN 0.757 nan 8.190 nan 0.000 0.456 373 P HA 0.074 nan 4.420 nan 0.000 0.262 373 P C -0.368 176.933 177.300 0.003 0.000 1.182 373 P CA 0.154 63.247 63.100 -0.012 0.000 0.761 373 P CB 0.804 32.486 31.700 -0.029 0.000 0.795 374 E N 2.521 122.735 120.200 0.022 0.000 2.081 374 E HA 0.380 4.730 4.350 -0.000 0.000 0.281 374 E C -0.524 176.097 176.600 0.035 0.000 0.986 374 E CA -0.467 55.950 56.400 0.028 0.000 0.796 374 E CB 0.553 30.274 29.700 0.035 0.000 1.085 374 E HN 0.411 nan 8.360 nan 0.000 0.398 375 L N 2.257 123.501 121.223 0.034 0.000 2.362 375 L HA 0.276 4.616 4.340 -0.000 0.000 0.275 375 L C 1.118 178.014 176.870 0.044 0.000 0.998 375 L CA -0.458 54.410 54.840 0.048 0.000 0.820 375 L CB 1.897 43.990 42.059 0.056 0.000 1.270 375 L HN 0.516 nan 8.230 nan 0.000 0.415 376 S N -0.228 115.500 115.700 0.047 0.000 2.496 376 S HA 0.117 4.587 4.470 -0.000 0.000 0.224 376 S C 0.581 175.202 174.600 0.035 0.000 0.996 376 S CA 0.373 58.595 58.200 0.038 0.000 0.927 376 S CB -0.009 63.212 63.200 0.036 0.000 0.774 376 S HN 0.750 nan 8.310 nan 0.000 0.524 377 S N 0.590 116.316 115.700 0.043 0.000 2.611 377 S HA 0.376 4.846 4.470 -0.000 0.000 0.268 377 S C -0.502 174.129 174.600 0.051 0.000 1.156 377 S CA -0.153 58.068 58.200 0.036 0.000 0.817 377 S CB 0.772 63.987 63.200 0.026 0.000 1.122 377 S HN 0.144 nan 8.310 nan 0.000 0.466 378 D N 0.457 120.876 120.400 0.033 0.000 2.371 378 D HA -0.021 4.619 4.640 -0.000 0.000 0.221 378 D C 1.300 177.618 176.300 0.029 0.000 0.986 378 D CA 0.919 54.943 54.000 0.040 0.000 0.899 378 D CB -0.660 40.139 40.800 -0.002 0.000 0.902 378 D HN 0.764 nan 8.370 nan 0.000 0.530 379 I N -3.429 117.150 120.570 0.014 0.000 3.936 379 I HA 0.262 4.432 4.170 -0.000 0.000 0.330 379 I C -0.049 176.093 176.117 0.042 0.000 1.509 379 I CA -0.707 60.574 61.300 -0.032 0.000 1.126 379 I CB 0.148 38.114 38.000 -0.057 0.000 1.115 379 I HN -0.309 nan 8.210 nan 0.000 0.424 380 D N 3.099 123.564 120.400 0.108 0.000 2.382 380 D HA 0.037 4.677 4.640 -0.000 0.000 0.259 380 D C 0.620 177.061 176.300 0.235 0.000 1.224 380 D CA 0.427 54.508 54.000 0.135 0.000 0.894 380 D CB 1.160 42.033 40.800 0.122 0.000 1.127 380 D HN 0.435 nan 8.370 nan 0.000 0.487 381 S N 1.150 116.982 115.700 0.219 0.000 2.661 381 S HA 0.054 4.524 4.470 -0.000 0.000 0.245 381 S C 1.323 176.124 174.600 0.336 0.000 1.117 381 S CA -0.114 58.303 58.200 0.361 0.000 1.091 381 S CB -0.155 63.175 63.200 0.216 0.000 0.887 381 S HN 0.328 nan 8.310 nan 0.000 0.491 382 S N 1.826 117.657 115.700 0.217 0.000 2.447 382 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 382 S C 1.224 175.882 174.600 0.096 0.000 1.006 382 S CA 0.537 58.819 58.200 0.136 0.000 0.957 382 S CB -0.580 62.672 63.200 0.086 0.000 0.773 382 S HN 0.571 nan 8.310 nan 0.000 0.507 383 N N 0.711 119.455 118.700 0.073 0.000 2.370 383 N HA 0.270 5.010 4.740 -0.000 0.000 0.198 383 N C -1.123 174.147 175.510 -0.401 0.000 1.156 383 N CA 0.262 53.211 53.050 -0.168 0.000 0.839 383 N CB -0.073 38.247 38.487 -0.278 0.000 0.989 383 N HN 0.429 nan 8.380 nan 0.000 0.468 384 F N 0.320 120.303 119.950 0.055 0.000 2.520 384 F HA 0.283 4.810 4.527 -0.000 0.000 0.322 384 F C 0.543 176.375 175.800 0.053 0.000 1.103 384 F CA -1.233 56.803 58.000 0.061 0.000 0.926 384 F CB 1.310 40.364 39.000 0.089 0.000 1.154 384 F HN -0.263 nan 8.300 nan 0.000 0.453 385 D N 1.522 122.047 120.400 0.210 0.000 2.361 385 D HA 0.073 4.713 4.640 -0.000 0.000 0.239 385 D C -0.337 176.054 176.300 0.151 0.000 1.200 385 D CA 0.198 54.282 54.000 0.139 0.000 0.915 385 D CB 0.582 41.448 40.800 0.110 0.000 1.170 385 D HN 0.358 nan 8.370 nan 0.000 0.444 386 D N 0.135 120.597 120.400 0.102 0.000 2.313 386 D HA 0.387 5.027 4.640 -0.000 0.000 0.247 386 D C 0.351 176.695 176.300 0.073 0.000 1.094 386 D CA -0.010 54.041 54.000 0.085 0.000 0.925 386 D CB 1.256 42.092 40.800 0.061 0.000 1.188 386 D HN 0.211 nan 8.370 nan 0.000 0.430 397 F N 4.819 124.667 119.950 -0.169 0.000 2.629 397 F HA 0.311 4.838 4.527 -0.000 0.000 0.377 397 F C -0.999 174.750 175.800 -0.085 0.000 1.101 397 F CA -0.860 57.109 58.000 -0.052 0.000 1.301 397 F CB -0.035 38.959 39.000 -0.009 0.000 1.062 397 F HN 0.345 nan 8.300 nan 0.000 0.583 398 P HA 0.306 nan 4.420 nan 0.000 0.290 398 P C -0.315 176.936 177.300 -0.082 0.000 1.276 398 P CA -0.389 62.720 63.100 0.016 0.000 0.808 398 P CB 0.964 32.671 31.700 0.012 0.000 0.966 399 I N 5.378 125.867 120.570 -0.136 0.000 2.845 399 I HA -0.026 4.144 4.170 -0.000 0.000 0.290 399 I C -1.146 174.747 176.117 -0.373 0.000 1.202 399 I CA -0.898 60.205 61.300 -0.329 0.000 1.406 399 I CB -0.201 37.684 38.000 -0.192 0.000 1.383 399 I HN 0.279 nan 8.210 nan 0.000 0.549 400 P HA 0.153 nan 4.420 nan 0.000 0.274 400 P C -0.135 177.013 177.300 -0.255 0.000 1.237 400 P CA -0.473 62.400 63.100 -0.379 0.000 0.793 400 P CB 1.575 33.034 31.700 -0.403 0.000 0.977 401 K N 0.931 121.253 120.400 -0.130 0.000 2.078 401 K HA 0.278 4.598 4.320 -0.000 0.000 0.203 401 K C 1.003 177.598 176.600 -0.008 0.000 1.043 401 K CA 1.065 57.319 56.287 -0.056 0.000 0.960 401 K CB -0.485 31.994 32.500 -0.035 0.000 0.761 401 K HN 0.653 nan 8.250 nan 0.000 0.448 402 A N -0.712 122.109 122.820 0.001 0.000 2.347 402 A HA 0.493 4.813 4.320 -0.000 0.000 0.301 402 A C -1.028 176.615 177.584 0.097 0.000 1.163 402 A CA -0.717 51.360 52.037 0.067 0.000 0.860 402 A CB -0.000 19.038 19.000 0.064 0.000 1.367 402 A HN 0.185 nan 8.150 nan 0.000 0.461 403 F N 0.666 120.631 119.950 0.024 0.000 2.602 403 F HA 0.298 4.825 4.527 -0.000 0.000 0.385 403 F C 0.758 176.559 175.800 0.003 0.000 1.063 403 F CA 0.671 58.692 58.000 0.034 0.000 1.233 403 F CB 0.695 39.711 39.000 0.028 0.000 1.067 403 F HN 0.096 nan 8.300 nan 0.000 0.564 404 V N 4.162 123.641 119.914 -0.726 0.000 3.484 404 V HA 0.251 4.371 4.120 -0.000 0.000 0.252 404 V C 1.298 176.934 176.094 -0.764 0.000 1.282 404 V CA 0.269 62.233 62.300 -0.559 0.000 1.104 404 V CB -0.410 31.202 31.823 -0.351 0.000 0.868 404 V HN 1.210 nan 8.190 nan 0.000 0.457 405 G N 2.501 110.586 108.800 -1.191 0.000 2.333 405 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.296 405 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.296 405 G C 0.442 175.135 174.900 -0.345 0.000 1.059 405 G CA 0.614 45.276 45.100 -0.730 0.000 1.050 405 G HN 0.362 nan 8.290 nan 0.000 0.508 406 N N -0.469 118.009 118.700 -0.370 0.000 2.396 406 N HA -0.043 4.697 4.740 -0.000 0.000 0.180 406 N C 2.158 177.601 175.510 -0.112 0.000 1.028 406 N CA 1.024 53.849 53.050 -0.374 0.000 0.893 406 N CB 0.044 37.955 38.487 -0.962 0.000 0.967 406 N HN 0.588 nan 8.380 nan 0.000 0.440 407 Q N 0.449 120.237 119.800 -0.020 0.000 2.389 407 Q HA 0.151 4.491 4.340 -0.000 0.000 0.204 407 Q C 2.211 178.300 176.000 0.148 0.000 0.944 407 Q CA 0.037 55.956 55.803 0.193 0.000 0.908 407 Q CB 0.079 28.922 28.738 0.176 0.000 1.002 407 Q HN 0.420 nan 8.270 nan 0.000 0.493 408 L N 0.998 122.247 121.223 0.043 0.000 2.081 408 L HA -0.188 4.151 4.340 -0.000 0.000 0.212 408 L C -0.536 176.332 176.870 -0.004 0.000 1.080 408 L CA 1.340 56.211 54.840 0.051 0.000 0.754 408 L CB -1.836 40.252 42.059 0.048 0.000 0.893 408 L HN 0.150 nan 8.230 nan 0.000 0.433 409 P HA -0.132 nan 4.420 nan 0.000 0.225 409 P C 0.915 178.085 177.300 -0.217 0.000 1.148 409 P CA 1.268 64.195 63.100 -0.289 0.000 0.779 409 P CB -0.018 31.336 31.700 -0.576 0.000 0.780 410 F N -1.719 118.385 119.950 0.257 0.000 2.695 410 F HA 0.248 4.775 4.527 -0.000 0.000 0.303 410 F C 1.151 177.150 175.800 0.332 0.000 1.091 410 F CA -0.920 57.208 58.000 0.212 0.000 1.300 410 F CB -0.743 38.229 39.000 -0.046 0.000 1.071 410 F HN -0.224 nan 8.300 nan 0.000 0.578 411 I N 0.854 121.676 120.570 0.421 0.000 2.668 411 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 411 I C 1.406 177.805 176.117 0.471 0.000 1.168 411 I CA 0.942 62.457 61.300 0.358 0.000 1.424 411 I CB 0.022 38.159 38.000 0.228 0.000 1.377 411 I HN 0.475 nan 8.210 nan 0.000 0.560 412 G N 4.964 114.021 108.800 0.429 0.000 2.176 412 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.232 412 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.232 412 G C 0.553 175.843 174.900 0.650 0.000 0.986 412 G CA 0.180 45.554 45.100 0.456 0.000 0.643 412 G HN 0.613 nan 8.290 nan 0.000 0.522 413 F N 2.374 122.590 119.950 0.443 0.000 2.335 413 F HA 0.271 4.798 4.527 -0.000 0.000 0.296 413 F C 1.662 177.543 175.800 0.136 0.000 1.091 413 F CA 1.662 59.785 58.000 0.205 0.000 1.399 413 F CB -0.050 38.893 39.000 -0.095 0.000 1.067 413 F HN 0.080 nan 8.300 nan 0.000 0.520 414 T N 1.688 116.283 114.554 0.067 0.000 2.946 414 T HA 0.026 4.376 4.350 -0.000 0.000 0.311 414 T C -1.289 173.312 174.700 -0.164 0.000 1.063 414 T CA 0.709 62.747 62.100 -0.104 0.000 1.139 414 T CB 0.159 69.000 68.868 -0.045 0.000 0.994 414 T HN 0.283 nan 8.240 nan 0.000 0.547 415 Y N 2.409 122.415 120.300 -0.490 0.000 2.436 415 Y HA 0.458 5.008 4.550 -0.000 0.000 0.327 415 Y C -2.307 173.360 175.900 -0.387 0.000 1.138 415 Y CA -1.473 56.410 58.100 -0.361 0.000 1.042 415 Y CB 1.155 39.447 38.460 -0.280 0.000 1.302 415 Y HN 0.581 nan 8.280 nan 0.000 0.439 416 Y N 5.389 125.274 120.300 -0.692 0.000 2.361 416 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 416 Y C 0.254 175.671 175.900 -0.806 0.000 0.965 416 Y CA -1.252 56.524 58.100 -0.540 0.000 1.091 416 Y CB 1.657 39.988 38.460 -0.214 0.000 1.182 416 Y HN 0.721 nan 8.280 nan 0.000 0.450 417 R N 0.000 120.251 120.500 -0.414 0.000 2.786 417 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 417 R CA 0.000 55.980 56.100 -0.201 0.000 0.921 417 R CB 0.000 30.341 30.300 0.069 0.000 0.687 417 R HN 0.000 nan 8.270 nan 0.000 0.535