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 1i2w_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVLKAL 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.248 176.300 -0.087 0.000 2.045 31 D CA 0.000 54.008 54.000 0.013 0.000 0.868 31 D CB 0.000 40.813 40.800 0.021 0.000 0.688 32 D N -0.273 119.990 120.400 -0.229 0.000 2.149 32 D HA 0.045 4.693 4.640 0.013 0.000 0.201 32 D C 0.966 177.058 176.300 -0.347 0.000 0.972 32 D CA 1.046 54.853 54.000 -0.322 0.000 0.835 32 D CB 0.024 40.526 40.800 -0.497 0.000 0.966 32 D HN 0.156 nan 8.370 nan 0.000 0.476 33 F N 0.806 120.567 119.950 -0.315 0.000 2.163 33 F HA 0.117 4.652 4.527 0.014 0.000 0.297 33 F C 2.391 177.941 175.800 -0.417 0.000 1.094 33 F CA 0.596 58.261 58.000 -0.559 0.000 1.290 33 F CB -0.892 37.311 39.000 -1.327 0.000 1.017 33 F HN -0.089 nan 8.300 nan 0.000 0.483 34 A N -0.030 122.737 122.820 -0.088 0.000 1.933 34 A HA -0.221 4.107 4.320 0.013 0.000 0.218 34 A C 2.354 179.987 177.584 0.082 0.000 1.175 34 A CA 1.731 53.837 52.037 0.116 0.000 0.628 34 A CB -0.721 18.387 19.000 0.180 0.000 0.814 34 A HN 0.286 nan 8.150 nan 0.000 0.444 35 K N -0.245 120.173 120.400 0.029 0.000 2.097 35 K HA -0.073 4.254 4.320 0.013 0.000 0.206 35 K C 1.864 178.505 176.600 0.069 0.000 1.049 35 K CA 1.358 57.663 56.287 0.030 0.000 0.933 35 K CB -0.288 32.206 32.500 -0.009 0.000 0.717 35 K HN 0.513 nan 8.250 nan 0.000 0.442 36 L N 0.776 122.055 121.223 0.093 0.000 2.093 36 L HA -0.136 4.212 4.340 0.013 0.000 0.208 36 L C 2.311 179.342 176.870 0.269 0.000 1.085 36 L CA 1.144 56.113 54.840 0.215 0.000 0.755 36 L CB -0.262 41.910 42.059 0.187 0.000 0.904 36 L HN 0.239 nan 8.230 nan 0.000 0.435 37 E N 0.066 120.380 120.200 0.191 0.000 2.085 37 E HA -0.253 4.105 4.350 0.013 0.000 0.194 37 E C 2.042 178.748 176.600 0.177 0.000 0.994 37 E CA 1.396 57.920 56.400 0.207 0.000 0.801 37 E CB -0.025 29.805 29.700 0.216 0.000 0.743 37 E HN 0.548 nan 8.360 nan 0.000 0.453 38 E N 0.495 120.772 120.200 0.128 0.000 2.072 38 E HA -0.235 4.123 4.350 0.013 0.000 0.191 38 E C 2.140 178.764 176.600 0.040 0.000 0.985 38 E CA 1.048 57.496 56.400 0.079 0.000 0.801 38 E CB -0.033 29.699 29.700 0.053 0.000 0.750 38 E HN 0.065 nan 8.360 nan 0.000 0.452 39 Q N 0.188 120.001 119.800 0.021 0.000 2.124 39 Q HA -0.128 4.220 4.340 0.013 0.000 0.202 39 Q C 1.123 176.942 176.000 -0.302 0.000 0.977 39 Q CA 1.563 57.280 55.803 -0.144 0.000 0.850 39 Q CB -0.069 28.564 28.738 -0.175 0.000 0.901 39 Q HN 0.252 nan 8.270 nan 0.000 0.429 40 F N 0.448 120.424 119.950 0.043 0.000 2.678 40 F HA 0.244 4.779 4.527 0.013 0.000 0.305 40 F C -0.162 175.674 175.800 0.061 0.000 1.090 40 F CA -0.058 57.973 58.000 0.051 0.000 1.272 40 F CB 0.586 39.622 39.000 0.060 0.000 1.060 40 F HN -0.030 nan 8.300 nan 0.000 0.576 41 D N 1.451 121.960 120.400 0.181 0.000 2.737 41 D HA -0.149 4.499 4.640 0.013 0.000 0.238 41 D C -0.001 176.405 176.300 0.177 0.000 1.157 41 D CA 0.875 54.961 54.000 0.143 0.000 0.694 41 D CB -0.748 40.109 40.800 0.096 0.000 1.021 41 D HN 0.315 nan 8.370 nan 0.000 0.420 42 A N 0.385 123.328 122.820 0.205 0.000 2.594 42 A HA 0.607 4.934 4.320 0.013 0.000 0.291 42 A C -0.427 177.284 177.584 0.211 0.000 1.105 42 A CA -0.766 51.393 52.037 0.203 0.000 0.694 42 A CB 2.324 21.447 19.000 0.205 0.000 1.291 42 A HN 0.045 nan 8.150 nan 0.000 0.410 43 K N 1.103 121.646 120.400 0.238 0.000 2.156 43 K HA 0.648 4.976 4.320 0.013 0.000 0.271 43 K C -1.449 175.368 176.600 0.361 0.000 0.995 43 K CA -0.302 56.160 56.287 0.291 0.000 0.890 43 K CB 0.766 33.414 32.500 0.247 0.000 1.073 43 K HN 0.646 nan 8.250 nan 0.000 0.454 44 L N 1.919 123.355 121.223 0.355 0.000 2.346 44 L HA 0.519 4.867 4.340 0.013 0.000 0.274 44 L C 0.094 177.094 176.870 0.218 0.000 1.007 44 L CA -0.794 54.166 54.840 0.201 0.000 0.818 44 L CB 2.143 44.295 42.059 0.155 0.000 1.284 44 L HN 0.782 nan 8.230 nan 0.000 0.424 45 G N 4.357 113.055 108.800 -0.170 0.000 2.626 45 G HA2 0.719 4.686 3.960 0.013 0.000 0.304 45 G HA3 0.719 4.686 3.960 0.013 0.000 0.304 45 G C -1.171 173.616 174.900 -0.188 0.000 1.385 45 G CA -0.220 44.790 45.100 -0.150 0.000 0.957 45 G HN 0.414 nan 8.290 nan 0.000 0.504 46 I N 1.607 122.120 120.570 -0.095 0.000 2.619 46 I HA 0.534 4.712 4.170 0.013 0.000 0.292 46 I C -1.590 174.535 176.117 0.013 0.000 1.100 46 I CA -0.864 60.356 61.300 -0.134 0.000 1.043 46 I CB 2.721 40.482 38.000 -0.398 0.000 1.239 46 I HN 0.459 nan 8.210 nan 0.000 0.420 47 F N 5.901 125.789 119.950 -0.104 0.000 2.607 47 F HA 0.792 5.327 4.527 0.013 0.000 0.322 47 F C -1.136 174.636 175.800 -0.046 0.000 1.176 47 F CA -0.301 57.664 58.000 -0.058 0.000 0.977 47 F CB 1.433 40.407 39.000 -0.043 0.000 1.242 47 F HN 0.440 nan 8.300 nan 0.000 0.465 48 A N 5.915 128.290 122.820 -0.742 0.000 2.393 48 A HA 0.825 5.153 4.320 0.013 0.000 0.306 48 A C -2.419 174.755 177.584 -0.683 0.000 1.050 48 A CA -0.659 51.091 52.037 -0.477 0.000 0.724 48 A CB 1.712 20.581 19.000 -0.219 0.000 1.248 48 A HN 0.972 nan 8.150 nan 0.000 0.424 49 L N 1.711 122.707 121.223 -0.377 0.000 2.438 49 L HA 0.594 4.942 4.340 0.013 0.000 0.270 49 L C -1.249 175.553 176.870 -0.113 0.000 0.972 49 L CA -0.247 54.450 54.840 -0.239 0.000 0.831 49 L CB 1.993 44.023 42.059 -0.048 0.000 1.273 49 L HN 0.649 nan 8.230 nan 0.000 0.405 50 D N 2.567 122.914 120.400 -0.089 0.000 2.365 50 D HA 0.130 4.778 4.640 0.013 0.000 0.237 50 D C 1.140 177.411 176.300 -0.048 0.000 1.190 50 D CA 0.386 54.348 54.000 -0.063 0.000 0.867 50 D CB 1.561 42.336 40.800 -0.042 0.000 1.050 50 D HN 0.760 nan 8.370 nan 0.000 0.491 51 T N 0.279 114.801 114.554 -0.054 0.000 3.051 51 T HA -0.012 4.346 4.350 0.013 0.000 0.269 51 T C 1.726 176.411 174.700 -0.025 0.000 1.127 51 T CA 0.784 62.864 62.100 -0.033 0.000 1.107 51 T CB -0.018 68.826 68.868 -0.039 0.000 0.898 51 T HN 0.327 nan 8.240 nan 0.000 0.517 52 G N 1.327 110.108 108.800 -0.032 0.000 2.494 52 G HA2 0.051 4.019 3.960 0.013 0.000 0.216 52 G HA3 0.051 4.019 3.960 0.013 0.000 0.216 52 G C 1.574 176.465 174.900 -0.015 0.000 1.140 52 G CA 1.053 46.140 45.100 -0.022 0.000 0.801 52 G HN 0.680 nan 8.290 nan 0.000 0.536 53 T N -4.080 110.465 114.554 -0.016 0.000 3.016 53 T HA 0.151 4.509 4.350 0.013 0.000 0.271 53 T C 0.991 175.687 174.700 -0.007 0.000 0.968 53 T CA 0.383 62.477 62.100 -0.010 0.000 0.891 53 T CB 0.152 69.014 68.868 -0.009 0.000 1.149 53 T HN 0.071 nan 8.240 nan 0.000 0.524 54 N N 1.218 119.912 118.700 -0.009 0.000 2.776 54 N HA -0.127 4.621 4.740 0.013 0.000 0.250 54 N C -0.478 175.027 175.510 -0.008 0.000 1.112 54 N CA 0.462 53.511 53.050 -0.001 0.000 0.733 54 N CB -1.124 37.369 38.487 0.009 0.000 1.097 54 N HN 0.630 nan 8.380 nan 0.000 0.558 55 R N 0.424 120.911 120.500 -0.023 0.000 2.349 55 R HA 0.414 4.762 4.340 0.013 0.000 0.299 55 R C 0.628 176.885 176.300 -0.072 0.000 1.027 55 R CA 0.028 56.110 56.100 -0.029 0.000 0.958 55 R CB 0.922 31.210 30.300 -0.020 0.000 1.047 55 R HN 0.242 nan 8.270 nan 0.000 0.468 56 T N -1.231 113.271 114.554 -0.087 0.000 2.924 56 T HA 0.684 5.042 4.350 0.013 0.000 0.291 56 T C -0.133 174.479 174.700 -0.147 0.000 1.045 56 T CA -0.730 61.250 62.100 -0.199 0.000 1.015 56 T CB 1.763 70.497 68.868 -0.224 0.000 1.103 56 T HN 0.194 nan 8.240 nan 0.000 0.496 60 Y N 1.504 121.737 120.300 -0.113 0.000 2.252 60 Y HA 0.489 5.047 4.550 0.013 0.000 0.318 60 Y C 0.276 176.139 175.900 -0.062 0.000 1.220 60 Y CA -0.606 57.416 58.100 -0.130 0.000 1.207 60 Y CB 1.054 39.244 38.460 -0.451 0.000 1.244 60 Y HN 1.055 nan 8.280 nan 0.000 0.404 61 R N 4.129 124.417 120.500 -0.354 0.000 3.333 61 R HA -0.168 4.180 4.340 0.013 0.000 0.256 61 R C -2.195 174.110 176.300 0.008 0.000 1.010 61 R CA 0.724 56.718 56.100 -0.176 0.000 0.680 61 R CB -0.804 29.412 30.300 -0.139 0.000 1.102 61 R HN 0.507 nan 8.270 nan 0.000 0.440 62 P HA -0.126 nan 4.420 nan 0.000 0.223 62 P C 0.222 177.553 177.300 0.052 0.000 1.151 62 P CA 1.156 64.309 63.100 0.089 0.000 0.787 62 P CB 0.240 32.043 31.700 0.172 0.000 0.788 63 D N -0.400 120.016 120.400 0.028 0.000 2.462 63 D HA 0.115 4.763 4.640 0.013 0.000 0.221 63 D C 0.291 176.601 176.300 0.016 0.000 1.173 63 D CA 0.058 54.063 54.000 0.008 0.000 0.831 63 D CB 0.630 41.420 40.800 -0.017 0.000 1.001 63 D HN 0.297 nan 8.370 nan 0.000 0.499 64 E N 1.250 121.486 120.200 0.060 0.000 2.249 64 E HA 0.256 4.614 4.350 0.013 0.000 0.280 64 E C 0.226 176.848 176.600 0.036 0.000 1.016 64 E CA -0.416 55.984 56.400 0.000 0.000 0.830 64 E CB 1.863 31.549 29.700 -0.022 0.000 1.081 64 E HN -0.068 nan 8.360 nan 0.000 0.395 65 R N 2.214 122.649 120.500 -0.108 0.000 2.490 65 R HA 0.335 4.683 4.340 0.013 0.000 0.280 65 R C -0.635 175.511 176.300 -0.258 0.000 1.077 65 R CA 0.236 56.293 56.100 -0.072 0.000 1.065 65 R CB 0.465 30.705 30.300 -0.099 0.000 1.003 65 R HN 0.305 nan 8.270 nan 0.000 0.470 66 F N -0.112 119.806 119.950 -0.054 0.000 2.599 66 F HA 0.399 4.933 4.527 0.012 0.000 0.311 66 F C 0.079 175.822 175.800 -0.095 0.000 1.076 66 F CA -1.008 56.956 58.000 -0.061 0.000 0.937 66 F CB 1.585 40.570 39.000 -0.025 0.000 1.282 66 F HN 0.507 nan 8.300 nan 0.000 0.460 67 A N 1.612 124.461 122.820 0.048 0.000 2.477 67 A HA 0.329 4.656 4.320 0.013 0.000 0.246 67 A C 0.469 178.035 177.584 -0.030 0.000 1.078 67 A CA -0.188 51.763 52.037 -0.143 0.000 0.770 67 A CB -0.316 18.618 19.000 -0.111 0.000 1.011 67 A HN 0.741 nan 8.150 nan 0.000 0.494 68 F N 1.634 121.614 119.950 0.050 0.000 2.615 68 F HA 0.428 4.962 4.527 0.012 0.000 0.297 68 F C 1.287 177.091 175.800 0.006 0.000 1.124 68 F CA -0.127 57.889 58.000 0.025 0.000 1.451 68 F CB -1.593 37.414 39.000 0.012 0.000 1.103 68 F HN 1.061 nan 8.300 nan 0.000 0.569 69 A N 0.821 123.838 122.820 0.328 0.000 5.584 69 A HA -0.353 3.975 4.320 0.013 0.000 0.303 69 A C 1.846 179.584 177.584 0.257 0.000 1.923 69 A CA 2.075 54.249 52.037 0.230 0.000 0.717 69 A CB -2.160 16.899 19.000 0.098 0.000 1.281 69 A HN 0.437 nan 8.150 nan 0.000 0.379 70 S N 0.220 115.992 115.700 0.120 0.000 2.507 70 S HA -0.031 4.447 4.470 0.013 0.000 0.235 70 S C 1.939 176.553 174.600 0.023 0.000 0.988 70 S CA 2.032 60.272 58.200 0.067 0.000 0.944 70 S CB -0.763 62.462 63.200 0.041 0.000 0.762 70 S HN 1.582 nan 8.310 nan 0.000 0.526 71 T N 0.281 114.854 114.554 0.032 0.000 2.881 71 T HA -0.038 4.320 4.350 0.013 0.000 0.270 71 T C 1.591 176.224 174.700 -0.111 0.000 1.068 71 T CA 0.673 62.761 62.100 -0.021 0.000 1.131 71 T CB -0.500 68.371 68.868 0.005 0.000 0.871 71 T HN 0.294 nan 8.240 nan 0.000 0.479 72 I N 1.254 121.698 120.570 -0.210 0.000 2.700 72 I HA -0.011 4.167 4.170 0.013 0.000 0.261 72 I C 2.154 178.124 176.117 -0.245 0.000 1.219 72 I CA 0.915 61.957 61.300 -0.430 0.000 1.463 72 I CB -0.328 37.197 38.000 -0.792 0.000 1.092 72 I HN 0.199 nan 8.210 nan 0.000 0.452 73 K N 0.164 120.480 120.400 -0.141 0.000 2.148 73 K HA -0.076 4.252 4.320 0.013 0.000 0.204 73 K C 2.159 178.683 176.600 -0.127 0.000 1.050 73 K CA 1.225 57.443 56.287 -0.116 0.000 0.942 73 K CB -0.283 32.176 32.500 -0.070 0.000 0.724 73 K HN 0.429 nan 8.250 nan 0.000 0.446 74 A N 1.434 124.192 122.820 -0.105 0.000 1.873 74 A HA -0.099 4.229 4.320 0.013 0.000 0.215 74 A C 2.071 179.572 177.584 -0.138 0.000 1.186 74 A CA 1.125 53.113 52.037 -0.081 0.000 0.616 74 A CB -0.565 18.418 19.000 -0.029 0.000 0.823 74 A HN 0.138 nan 8.150 nan 0.000 0.442 75 L N -0.668 120.460 121.223 -0.159 0.000 2.141 75 L HA -0.124 4.224 4.340 0.013 0.000 0.209 75 L C 2.652 179.322 176.870 -0.333 0.000 1.094 75 L CA 1.560 56.270 54.840 -0.217 0.000 0.763 75 L CB -1.014 40.977 42.059 -0.112 0.000 0.908 75 L HN 0.335 nan 8.230 nan 0.000 0.437 76 T N -0.310 114.093 114.554 -0.251 0.000 2.777 76 T HA -0.134 4.224 4.350 0.013 0.000 0.266 76 T C 2.040 176.600 174.700 -0.233 0.000 1.040 76 T CA 1.166 63.131 62.100 -0.225 0.000 1.141 76 T CB -0.135 68.625 68.868 -0.180 0.000 0.868 76 T HN 0.056 nan 8.240 nan 0.000 0.444 77 V N 1.355 121.139 119.914 -0.216 0.000 2.515 77 V HA -0.067 4.061 4.120 0.013 0.000 0.250 77 V C 2.809 178.768 176.094 -0.224 0.000 1.058 77 V CA 1.794 63.993 62.300 -0.169 0.000 1.064 77 V CB -1.273 30.477 31.823 -0.121 0.000 0.675 77 V HN 0.595 nan 8.190 nan 0.000 0.461 78 G N -0.134 108.398 108.800 -0.447 0.000 2.446 78 G HA2 -0.221 3.747 3.960 0.013 0.000 0.217 78 G HA3 -0.221 3.747 3.960 0.013 0.000 0.217 78 G C 1.658 176.100 174.900 -0.764 0.000 1.168 78 G CA 1.307 45.903 45.100 -0.841 0.000 0.771 78 G HN 0.396 nan 8.290 nan 0.000 0.551 79 V N 0.642 120.166 119.914 -0.650 0.000 2.427 79 V HA -0.090 4.038 4.120 0.013 0.000 0.248 79 V C 2.657 178.677 176.094 -0.123 0.000 1.051 79 V CA 1.508 63.651 62.300 -0.261 0.000 1.048 79 V CB -0.268 31.463 31.823 -0.152 0.000 0.666 79 V HN 0.366 nan 8.190 nan 0.000 0.456 80 L N -0.285 120.860 121.223 -0.130 0.000 2.046 80 L HA -0.124 4.224 4.340 0.013 0.000 0.208 80 L C 2.145 179.006 176.870 -0.015 0.000 1.077 80 L CA 1.895 56.701 54.840 -0.057 0.000 0.747 80 L CB -0.427 41.599 42.059 -0.055 0.000 0.896 80 L HN 0.203 nan 8.230 nan 0.000 0.432 81 L N -1.023 120.191 121.223 -0.015 0.000 2.201 81 L HA -0.189 4.159 4.340 0.013 0.000 0.212 81 L C 2.596 179.490 176.870 0.039 0.000 1.105 81 L CA 0.993 55.853 54.840 0.034 0.000 0.775 81 L CB -0.489 41.601 42.059 0.052 0.000 0.913 81 L HN 0.448 nan 8.230 nan 0.000 0.440 82 Q N -0.326 119.495 119.800 0.035 0.000 2.119 82 Q HA -0.118 4.229 4.340 0.013 0.000 0.201 82 Q C 0.617 176.646 176.000 0.048 0.000 0.972 82 Q CA 1.037 56.882 55.803 0.071 0.000 0.847 82 Q CB 0.235 29.038 28.738 0.108 0.000 0.903 82 Q HN 0.601 nan 8.270 nan 0.000 0.433 87 S N 1.418 117.134 115.700 0.027 0.000 2.624 87 S HA 0.315 4.793 4.470 0.013 0.000 0.263 87 S C 1.534 176.150 174.600 0.027 0.000 1.287 87 S CA -0.742 57.472 58.200 0.024 0.000 0.990 87 S CB 0.504 63.715 63.200 0.019 0.000 0.950 87 S HN 0.485 nan 8.310 nan 0.000 0.561 88 I N 0.454 121.036 120.570 0.020 0.000 2.361 88 I HA -0.070 4.108 4.170 0.013 0.000 0.251 88 I C 2.431 178.563 176.117 0.025 0.000 1.133 88 I CA 1.349 62.661 61.300 0.021 0.000 1.413 88 I CB -1.462 36.539 38.000 0.002 0.000 1.073 88 I HN 0.695 nan 8.210 nan 0.000 0.424 89 E N 1.045 121.257 120.200 0.020 0.000 2.152 89 E HA -0.160 4.198 4.350 0.013 0.000 0.192 89 E C 1.654 178.269 176.600 0.025 0.000 0.983 89 E CA 0.798 57.210 56.400 0.020 0.000 0.818 89 E CB -0.169 29.539 29.700 0.014 0.000 0.758 89 E HN 0.310 nan 8.360 nan 0.000 0.467 90 D N -0.254 120.162 120.400 0.027 0.000 2.221 90 D HA -0.128 4.519 4.640 0.013 0.000 0.204 90 D C 1.573 177.895 176.300 0.037 0.000 0.982 90 D CA 0.605 54.622 54.000 0.029 0.000 0.857 90 D CB -0.039 40.778 40.800 0.028 0.000 0.934 90 D HN 0.257 nan 8.370 nan 0.000 0.475 91 L N 0.434 121.686 121.223 0.049 0.000 2.465 91 L HA -0.032 4.316 4.340 0.013 0.000 0.224 91 L C 1.336 178.241 176.870 0.059 0.000 1.145 91 L CA 0.433 55.313 54.840 0.067 0.000 0.834 91 L CB -0.221 41.903 42.059 0.108 0.000 0.944 91 L HN -0.045 nan 8.230 nan 0.000 0.451 92 N N 0.297 119.023 118.700 0.044 0.000 2.353 92 N HA -0.048 4.700 4.740 0.013 0.000 0.185 92 N C 0.738 176.265 175.510 0.028 0.000 1.098 92 N CA 0.087 53.159 53.050 0.036 0.000 0.872 92 N CB 0.089 38.593 38.487 0.028 0.000 0.970 92 N HN 0.462 nan 8.380 nan 0.000 0.467 93 Q N 1.515 121.332 119.800 0.028 0.000 2.289 93 Q HA 0.035 4.383 4.340 0.013 0.000 0.273 93 Q C 0.044 176.060 176.000 0.026 0.000 1.029 93 Q CA -0.363 55.455 55.803 0.025 0.000 0.896 93 Q CB 0.707 29.460 28.738 0.025 0.000 1.182 93 Q HN 0.036 nan 8.270 nan 0.000 0.385 94 R N 4.652 125.166 120.500 0.024 0.000 2.298 94 R HA 0.252 4.600 4.340 0.013 0.000 0.310 94 R C -0.723 175.600 176.300 0.039 0.000 1.068 94 R CA -0.365 55.751 56.100 0.027 0.000 0.957 94 R CB 0.570 30.880 30.300 0.016 0.000 1.003 94 R HN 0.671 nan 8.270 nan 0.000 0.454 95 I N 4.153 124.763 120.570 0.065 0.000 2.354 95 I HA 0.217 4.395 4.170 0.013 0.000 0.292 95 I C 0.089 176.296 176.117 0.150 0.000 0.989 95 I CA -0.381 60.978 61.300 0.099 0.000 1.188 95 I CB 1.595 39.658 38.000 0.106 0.000 1.342 95 I HN 0.679 nan 8.210 nan 0.000 0.457 96 T N 7.250 121.868 114.554 0.106 0.000 2.867 96 T HA 0.674 5.032 4.350 0.013 0.000 0.282 96 T C -0.656 174.116 174.700 0.122 0.000 1.000 96 T CA -0.191 61.925 62.100 0.027 0.000 1.042 96 T CB 1.175 70.026 68.868 -0.028 0.000 0.973 96 T HN 0.500 nan 8.240 nan 0.000 0.465 97 Y N -0.816 119.482 120.300 -0.003 0.000 2.689 97 Y HA 0.791 5.342 4.550 0.002 0.000 0.333 97 Y C -0.091 175.805 175.900 -0.007 0.000 1.190 97 Y CA -1.401 56.695 58.100 -0.007 0.000 1.063 97 Y CB 0.756 39.212 38.460 -0.008 0.000 1.294 97 Y HN 0.646 nan 8.280 nan 0.000 0.466 98 T N -2.376 112.253 114.554 0.124 0.000 2.910 98 T HA 0.452 4.809 4.350 0.013 0.000 0.287 98 T C 0.516 175.280 174.700 0.107 0.000 1.050 98 T CA -1.083 61.038 62.100 0.035 0.000 1.011 98 T CB 2.022 70.899 68.868 0.015 0.000 1.195 98 T HN 0.776 nan 8.240 nan 0.000 0.540 99 R N 0.007 120.536 120.500 0.048 0.000 2.152 99 R HA -0.093 4.255 4.340 0.013 0.000 0.232 99 R C 1.204 177.534 176.300 0.051 0.000 1.117 99 R CA 1.565 57.697 56.100 0.054 0.000 0.981 99 R CB -0.546 29.766 30.300 0.020 0.000 0.870 99 R HN 0.703 nan 8.270 nan 0.000 0.451 100 D N 0.194 120.617 120.400 0.039 0.000 2.264 100 D HA -0.101 4.547 4.640 0.013 0.000 0.208 100 D C 1.067 177.382 176.300 0.024 0.000 0.966 100 D CA 0.912 54.926 54.000 0.023 0.000 0.864 100 D CB 0.033 40.840 40.800 0.012 0.000 0.933 100 D HN 0.116 nan 8.370 nan 0.000 0.499 101 D N -0.486 119.948 120.400 0.057 0.000 2.323 101 D HA -0.021 4.627 4.640 0.013 0.000 0.209 101 D C 0.169 176.476 176.300 0.013 0.000 0.973 101 D CA 0.101 54.124 54.000 0.038 0.000 0.874 101 D CB 0.338 41.197 40.800 0.098 0.000 0.930 101 D HN 0.140 nan 8.370 nan 0.000 0.521 102 L N 1.348 122.595 121.223 0.039 0.000 2.416 102 L HA 0.063 4.411 4.340 0.013 0.000 0.272 102 L C 1.075 177.950 176.870 0.009 0.000 1.161 102 L CA -0.013 54.837 54.840 0.015 0.000 0.845 102 L CB 0.863 42.945 42.059 0.038 0.000 1.119 102 L HN -0.167 nan 8.230 nan 0.000 0.464 103 V N 1.507 121.426 119.914 0.008 0.000 6.154 103 V HA 0.502 4.630 4.120 0.013 0.000 0.274 103 V C 1.291 177.413 176.094 0.047 0.000 1.592 103 V CA 0.146 62.462 62.300 0.028 0.000 0.638 103 V CB 0.181 32.028 31.823 0.039 0.000 1.458 103 V HN 0.784 nan 8.190 nan 0.000 0.391 104 N N -0.371 118.375 118.700 0.076 0.000 2.207 104 N HA -0.090 4.658 4.740 0.013 0.000 0.182 104 N C 0.268 175.884 175.510 0.177 0.000 1.020 104 N CA 1.515 54.629 53.050 0.107 0.000 0.858 104 N CB -0.131 38.420 38.487 0.107 0.000 0.991 104 N HN 0.775 nan 8.380 nan 0.000 0.427 105 Y N 1.506 121.821 120.300 0.025 0.000 2.402 105 Y HA 0.403 4.962 4.550 0.014 0.000 0.325 105 Y C -1.281 174.630 175.900 0.017 0.000 1.009 105 Y CA -1.571 56.545 58.100 0.027 0.000 1.278 105 Y CB 0.442 38.925 38.460 0.039 0.000 1.105 105 Y HN 0.039 nan 8.280 nan 0.000 0.476 106 N N 8.172 126.663 118.700 -0.349 0.000 2.723 106 N HA 0.147 4.895 4.740 0.013 0.000 0.290 106 N C -2.545 172.743 175.510 -0.371 0.000 1.882 106 N CA -1.269 51.591 53.050 -0.316 0.000 0.851 106 N CB 1.213 39.615 38.487 -0.142 0.000 1.234 106 N HN 0.422 nan 8.380 nan 0.000 0.491 107 P HA -0.136 nan 4.420 nan 0.000 0.216 107 P C 1.268 178.394 177.300 -0.289 0.000 1.154 107 P CA 1.116 63.958 63.100 -0.430 0.000 0.865 107 P CB 0.573 31.996 31.700 -0.463 0.000 0.789 108 I N -0.751 119.666 120.570 -0.256 0.000 2.729 108 I HA -0.057 4.121 4.170 0.013 0.000 0.256 108 I C 2.533 178.680 176.117 0.049 0.000 1.115 108 I CA 1.822 63.046 61.300 -0.127 0.000 1.446 108 I CB -2.257 35.653 38.000 -0.149 0.000 1.176 108 I HN 0.073 nan 8.210 nan 0.000 0.446 109 T N 0.515 115.061 114.554 -0.012 0.000 2.720 109 T HA -0.232 4.126 4.350 0.013 0.000 0.268 109 T C 1.539 176.338 174.700 0.164 0.000 1.037 109 T CA 1.563 63.701 62.100 0.062 0.000 1.144 109 T CB -0.761 67.997 68.868 -0.183 0.000 0.864 109 T HN 0.583 nan 8.240 nan 0.000 0.444 110 E N 1.504 121.725 120.200 0.034 0.000 2.409 110 E HA -0.128 4.229 4.350 0.013 0.000 0.198 110 E C 1.693 178.280 176.600 -0.021 0.000 1.024 110 E CA 0.605 57.026 56.400 0.035 0.000 0.861 110 E CB -0.169 29.517 29.700 -0.023 0.000 0.788 110 E HN 0.467 nan 8.360 nan 0.000 0.521 111 K N 0.104 120.449 120.400 -0.092 0.000 2.393 111 K HA 0.052 4.380 4.320 0.013 0.000 0.193 111 K C 0.514 176.816 176.600 -0.497 0.000 1.026 111 K CA 0.279 56.386 56.287 -0.300 0.000 1.064 111 K CB 0.360 32.608 32.500 -0.419 0.000 0.833 111 K HN 0.390 nan 8.250 nan 0.000 0.521 112 H N -0.348 118.743 119.070 0.036 0.000 2.885 112 H HA 0.083 4.646 4.556 0.012 0.000 0.254 112 H C 1.419 176.699 175.328 -0.080 0.000 1.185 112 H CA -0.159 55.897 56.048 0.012 0.000 1.029 112 H CB 0.478 30.275 29.762 0.057 0.000 1.743 112 H HN -0.143 nan 8.280 nan 0.000 0.632 113 V N 2.201 122.103 119.914 -0.019 0.000 2.568 113 V HA -0.247 3.881 4.120 0.013 0.000 0.253 113 V C 2.154 178.062 176.094 -0.311 0.000 1.072 113 V CA 2.616 64.743 62.300 -0.288 0.000 1.084 113 V CB -0.097 31.689 31.823 -0.061 0.000 0.676 113 V HN 0.538 nan 8.190 nan 0.000 0.469 114 D N -0.413 119.894 120.400 -0.154 0.000 2.149 114 D HA -0.154 4.494 4.640 0.013 0.000 0.201 114 D C 1.884 178.117 176.300 -0.111 0.000 0.972 114 D CA 1.881 55.810 54.000 -0.118 0.000 0.835 114 D CB -0.609 40.148 40.800 -0.071 0.000 0.966 114 D HN 0.621 nan 8.370 nan 0.000 0.476 115 T N -3.802 110.703 114.554 -0.081 0.000 3.040 115 T HA 0.444 4.801 4.350 0.013 0.000 0.250 115 T C 1.169 175.825 174.700 -0.074 0.000 1.058 115 T CA 0.437 62.508 62.100 -0.049 0.000 0.988 115 T CB 0.238 69.118 68.868 0.020 0.000 0.993 115 T HN 0.526 nan 8.240 nan 0.000 0.519 116 G N 1.141 109.841 108.800 -0.168 0.000 2.828 116 G HA2 -0.025 3.943 3.960 0.013 0.000 0.463 116 G HA3 -0.025 3.943 3.960 0.013 0.000 0.463 116 G C -0.807 174.129 174.900 0.060 0.000 1.394 116 G CA -0.284 44.739 45.100 -0.129 0.000 0.862 116 G HN 0.646 nan 8.290 nan 0.000 0.540 117 M N 0.369 120.062 119.600 0.155 0.000 2.470 117 M HA 0.484 4.972 4.480 0.013 0.000 0.285 117 M C 0.658 176.984 176.300 0.043 0.000 1.213 117 M CA -0.315 55.023 55.300 0.064 0.000 0.901 117 M CB 2.678 35.318 32.600 0.067 0.000 1.718 117 M HN 1.176 nan 8.290 nan 0.000 0.469 118 T N -1.042 113.514 114.554 0.004 0.000 2.828 118 T HA 0.356 4.714 4.350 0.013 0.000 0.290 118 T C 1.016 175.723 174.700 0.011 0.000 1.019 118 T CA -0.674 61.436 62.100 0.016 0.000 1.031 118 T CB 0.692 69.572 68.868 0.019 0.000 1.001 118 T HN 0.664 nan 8.240 nan 0.000 0.531 119 L N 0.457 121.692 121.223 0.020 0.000 2.191 119 L HA -0.033 4.315 4.340 0.013 0.000 0.212 119 L C 2.969 179.841 176.870 0.004 0.000 1.103 119 L CA 1.359 56.202 54.840 0.005 0.000 0.769 119 L CB -0.427 41.644 42.059 0.021 0.000 0.908 119 L HN 0.838 nan 8.230 nan 0.000 0.438 120 K N 0.299 120.737 120.400 0.064 0.000 2.097 120 K HA -0.185 4.143 4.320 0.013 0.000 0.205 120 K C 1.849 178.492 176.600 0.072 0.000 1.050 120 K CA 1.324 57.709 56.287 0.163 0.000 0.938 120 K CB 0.121 32.745 32.500 0.207 0.000 0.718 120 K HN 0.336 nan 8.250 nan 0.000 0.442 121 E N 0.449 120.656 120.200 0.013 0.000 2.107 121 E HA -0.133 4.225 4.350 0.013 0.000 0.191 121 E C 1.991 178.522 176.600 -0.115 0.000 0.982 121 E CA 0.825 57.200 56.400 -0.042 0.000 0.809 121 E CB 0.063 29.719 29.700 -0.073 0.000 0.756 121 E HN 0.265 nan 8.360 nan 0.000 0.459 122 L N 0.390 121.540 121.223 -0.122 0.000 2.109 122 L HA -0.102 4.245 4.340 0.013 0.000 0.207 122 L C 2.509 179.230 176.870 -0.249 0.000 1.086 122 L CA 0.809 55.556 54.840 -0.155 0.000 0.760 122 L CB -0.330 41.655 42.059 -0.123 0.000 0.910 122 L HN 0.141 nan 8.230 nan 0.000 0.437 123 A N -0.504 122.097 122.820 -0.366 0.000 1.930 123 A HA -0.257 4.071 4.320 0.013 0.000 0.217 123 A C 2.126 179.169 177.584 -0.902 0.000 1.175 123 A CA 1.824 53.467 52.037 -0.657 0.000 0.627 123 A CB -0.562 17.879 19.000 -0.931 0.000 0.815 123 A HN 0.454 nan 8.150 nan 0.000 0.443 124 D N 0.137 120.034 120.400 -0.838 0.000 2.084 124 D HA -0.124 4.524 4.640 0.013 0.000 0.194 124 D C 2.163 178.325 176.300 -0.229 0.000 0.990 124 D CA 1.506 55.129 54.000 -0.629 0.000 0.826 124 D CB -0.068 40.637 40.800 -0.158 0.000 0.971 124 D HN 0.321 nan 8.370 nan 0.000 0.453 125 A N 0.430 123.177 122.820 -0.121 0.000 1.902 125 A HA -0.164 4.164 4.320 0.013 0.000 0.217 125 A C 2.418 180.006 177.584 0.007 0.000 1.181 125 A CA 2.236 54.285 52.037 0.019 0.000 0.623 125 A CB -0.874 18.091 19.000 -0.059 0.000 0.818 125 A HN 0.322 nan 8.150 nan 0.000 0.443 126 S N -0.619 115.015 115.700 -0.109 0.000 2.356 126 S HA -0.093 4.385 4.470 0.013 0.000 0.223 126 S C 1.924 176.480 174.600 -0.074 0.000 1.032 126 S CA 1.582 59.728 58.200 -0.089 0.000 1.005 126 S CB -0.427 62.686 63.200 -0.145 0.000 0.867 126 S HN 0.481 nan 8.310 nan 0.000 0.449 127 L N 0.246 121.377 121.223 -0.152 0.000 2.095 127 L HA 0.093 4.441 4.340 0.013 0.000 0.204 127 L C 2.732 179.563 176.870 -0.065 0.000 1.080 127 L CA 0.989 55.765 54.840 -0.108 0.000 0.759 127 L CB -0.324 41.649 42.059 -0.143 0.000 0.914 127 L HN 0.218 nan 8.230 nan 0.000 0.439 128 R N -1.630 118.818 120.500 -0.085 0.000 2.223 128 R HA 0.021 4.369 4.340 0.013 0.000 0.198 128 R C 0.964 177.046 176.300 -0.363 0.000 0.984 128 R CA 0.687 56.674 56.100 -0.189 0.000 1.018 128 R CB 0.215 30.393 30.300 -0.203 0.000 0.945 128 R HN 0.300 nan 8.270 nan 0.000 0.479 129 Y N -1.158 119.154 120.300 0.021 0.000 2.527 129 Y HA 0.232 4.790 4.550 0.013 0.000 0.247 129 Y C 0.685 176.675 175.900 0.150 0.000 1.138 129 Y CA -0.359 57.786 58.100 0.074 0.000 1.228 129 Y CB 1.208 39.685 38.460 0.029 0.000 1.252 129 Y HN -0.147 nan 8.280 nan 0.000 0.531 130 S N 1.373 117.193 115.700 0.200 0.000 3.635 130 S HA -0.222 4.256 4.470 0.013 0.000 0.328 130 S C -0.107 174.637 174.600 0.242 0.000 1.135 130 S CA 0.619 58.934 58.200 0.191 0.000 0.942 130 S CB -1.244 62.074 63.200 0.197 0.000 0.930 130 S HN 0.587 nan 8.310 nan 0.000 0.512 131 D N 0.836 121.315 120.400 0.131 0.000 2.451 131 D HA 0.052 4.700 4.640 0.013 0.000 0.254 131 D C 1.238 177.554 176.300 0.027 0.000 1.204 131 D CA 0.117 54.121 54.000 0.006 0.000 0.896 131 D CB 0.355 41.115 40.800 -0.068 0.000 1.136 131 D HN 0.364 nan 8.370 nan 0.000 0.499 132 N N 1.983 120.720 118.700 0.061 0.000 2.216 132 N HA -0.099 4.649 4.740 0.013 0.000 0.183 132 N C 1.515 177.032 175.510 0.012 0.000 1.017 132 N CA 0.968 54.060 53.050 0.070 0.000 0.861 132 N CB 0.009 38.570 38.487 0.123 0.000 0.986 132 N HN 0.410 nan 8.380 nan 0.000 0.428 133 T N 0.440 114.964 114.554 -0.050 0.000 2.857 133 T HA 0.020 4.378 4.350 0.013 0.000 0.266 133 T C 1.906 176.516 174.700 -0.150 0.000 1.048 133 T CA 1.105 63.139 62.100 -0.110 0.000 1.139 133 T CB -0.272 68.484 68.868 -0.188 0.000 0.874 133 T HN 0.286 nan 8.240 nan 0.000 0.455 134 A N 1.620 124.349 122.820 -0.152 0.000 1.908 134 A HA -0.199 4.128 4.320 0.013 0.000 0.218 134 A C 2.280 179.804 177.584 -0.099 0.000 1.181 134 A CA 2.092 54.038 52.037 -0.152 0.000 0.627 134 A CB -0.780 18.138 19.000 -0.136 0.000 0.818 134 A HN 0.473 nan 8.150 nan 0.000 0.445 135 Q N 0.455 120.221 119.800 -0.058 0.000 2.084 135 Q HA -0.184 4.164 4.340 0.013 0.000 0.202 135 Q C 1.673 177.679 176.000 0.010 0.000 0.978 135 Q CA 2.279 58.061 55.803 -0.036 0.000 0.844 135 Q CB -0.436 28.297 28.738 -0.010 0.000 0.898 135 Q HN 0.619 nan 8.270 nan 0.000 0.426 136 N N -0.143 118.595 118.700 0.064 0.000 2.120 136 N HA -0.094 4.654 4.740 0.013 0.000 0.188 136 N C 1.668 177.267 175.510 0.148 0.000 1.024 136 N CA 1.392 54.565 53.050 0.205 0.000 0.852 136 N CB -0.277 38.317 38.487 0.178 0.000 1.003 136 N HN 0.308 nan 8.380 nan 0.000 0.424 137 L N 0.357 121.588 121.223 0.014 0.000 2.056 137 L HA -0.063 4.285 4.340 0.013 0.000 0.207 137 L C 2.095 178.971 176.870 0.009 0.000 1.078 137 L CA 0.815 55.649 54.840 -0.010 0.000 0.749 137 L CB -0.325 41.675 42.059 -0.099 0.000 0.901 137 L HN 0.105 nan 8.230 nan 0.000 0.433 138 I N -0.524 120.034 120.570 -0.021 0.000 2.252 138 I HA -0.314 3.864 4.170 0.013 0.000 0.245 138 I C 2.488 178.595 176.117 -0.015 0.000 1.102 138 I CA 1.124 62.404 61.300 -0.034 0.000 1.385 138 I CB -0.129 37.824 38.000 -0.078 0.000 1.064 138 I HN 0.230 nan 8.210 nan 0.000 0.414 139 L N 0.644 121.867 121.223 -0.001 0.000 2.079 139 L HA -0.255 4.093 4.340 0.013 0.000 0.210 139 L C 2.541 179.443 176.870 0.053 0.000 1.081 139 L CA 1.716 56.539 54.840 -0.028 0.000 0.752 139 L CB -0.303 41.683 42.059 -0.122 0.000 0.896 139 L HN 0.253 nan 8.230 nan 0.000 0.433 140 K N -0.975 119.520 120.400 0.158 0.000 2.057 140 K HA -0.184 4.144 4.320 0.013 0.000 0.206 140 K C 2.066 178.713 176.600 0.078 0.000 1.050 140 K CA 0.919 57.305 56.287 0.165 0.000 0.935 140 K CB -0.021 32.570 32.500 0.151 0.000 0.715 140 K HN 0.289 nan 8.250 nan 0.000 0.439 141 Q N 0.639 120.468 119.800 0.048 0.000 2.135 141 Q HA -0.164 4.184 4.340 0.013 0.000 0.204 141 Q C 2.004 178.016 176.000 0.019 0.000 0.981 141 Q CA 1.394 57.213 55.803 0.027 0.000 0.856 141 Q CB -0.182 28.564 28.738 0.013 0.000 0.902 141 Q HN 0.555 nan 8.270 nan 0.000 0.425 142 I N -4.598 115.976 120.570 0.007 0.000 3.812 142 I HA 0.349 4.527 4.170 0.013 0.000 0.320 142 I C 0.945 177.065 176.117 0.004 0.000 1.276 142 I CA 0.741 62.039 61.300 -0.003 0.000 1.164 142 I CB 0.153 38.136 38.000 -0.028 0.000 1.009 142 I HN 0.145 nan 8.210 nan 0.000 0.431 143 G N 0.634 109.448 108.800 0.023 0.000 2.184 143 G HA2 0.075 4.042 3.960 0.013 0.000 0.206 143 G HA3 0.075 4.042 3.960 0.013 0.000 0.206 143 G C 0.652 175.574 174.900 0.037 0.000 0.995 143 G CA -0.303 44.816 45.100 0.032 0.000 0.651 143 G HN 1.507 nan 8.290 nan 0.000 0.511 144 G N -0.525 108.287 108.800 0.019 0.000 2.757 144 G HA2 0.228 4.195 3.960 0.013 0.000 0.638 144 G HA3 0.228 4.195 3.960 0.013 0.000 0.638 144 G C -0.760 174.055 174.900 -0.142 0.000 1.344 144 G CA 0.216 45.292 45.100 -0.040 0.000 0.855 144 G HN 0.705 nan 8.290 nan 0.000 0.537 145 P HA -0.116 nan 4.420 nan 0.000 0.216 145 P C 1.420 178.676 177.300 -0.075 0.000 1.150 145 P CA 1.791 64.779 63.100 -0.185 0.000 0.843 145 P CB 0.050 31.628 31.700 -0.204 0.000 0.787 146 E N -0.052 120.125 120.200 -0.038 0.000 2.077 146 E HA -0.094 4.263 4.350 0.013 0.000 0.193 146 E C 2.223 178.818 176.600 -0.009 0.000 0.989 146 E CA 1.166 57.561 56.400 -0.009 0.000 0.800 146 E CB -0.647 29.059 29.700 0.010 0.000 0.746 146 E HN 0.247 nan 8.360 nan 0.000 0.452 147 S N 1.049 116.741 115.700 -0.013 0.000 2.387 147 S HA -0.119 4.358 4.470 0.013 0.000 0.226 147 S C 1.915 176.506 174.600 -0.015 0.000 1.026 147 S CA 0.564 58.760 58.200 -0.007 0.000 0.972 147 S CB -0.192 63.006 63.200 -0.003 0.000 0.814 147 S HN 0.141 nan 8.310 nan 0.000 0.477 148 L N 2.374 123.573 121.223 -0.040 0.000 2.012 148 L HA -0.024 4.324 4.340 0.013 0.000 0.210 148 L C 2.158 179.015 176.870 -0.022 0.000 1.073 148 L CA 1.872 56.682 54.840 -0.049 0.000 0.748 148 L CB -0.583 41.418 42.059 -0.098 0.000 0.891 148 L HN 0.110 nan 8.230 nan 0.000 0.431 149 K N -0.403 119.986 120.400 -0.017 0.000 2.057 149 K HA -0.231 4.096 4.320 0.013 0.000 0.207 149 K C 2.189 178.795 176.600 0.010 0.000 1.049 149 K CA 1.685 57.973 56.287 0.002 0.000 0.931 149 K CB -0.005 32.500 32.500 0.008 0.000 0.714 149 K HN 0.311 nan 8.250 nan 0.000 0.440 150 K N 0.437 120.842 120.400 0.009 0.000 2.057 150 K HA -0.116 4.212 4.320 0.013 0.000 0.207 150 K C 1.994 178.607 176.600 0.021 0.000 1.049 150 K CA 1.397 57.692 56.287 0.012 0.000 0.931 150 K CB 0.066 32.573 32.500 0.011 0.000 0.714 150 K HN 0.095 nan 8.250 nan 0.000 0.440 151 E N 0.691 120.909 120.200 0.031 0.000 2.106 151 E HA -0.129 4.229 4.350 0.013 0.000 0.192 151 E C 1.995 178.641 176.600 0.077 0.000 0.984 151 E CA 0.947 57.382 56.400 0.058 0.000 0.806 151 E CB -0.129 29.615 29.700 0.073 0.000 0.750 151 E HN 0.317 nan 8.360 nan 0.000 0.458 152 L N 0.426 121.688 121.223 0.066 0.000 2.109 152 L HA -0.089 4.259 4.340 0.013 0.000 0.207 152 L C 2.441 179.319 176.870 0.013 0.000 1.086 152 L CA 0.723 55.599 54.840 0.060 0.000 0.760 152 L CB -0.278 41.809 42.059 0.046 0.000 0.910 152 L HN -0.013 nan 8.230 nan 0.000 0.437 153 R N 0.567 121.073 120.500 0.010 0.000 2.120 153 R HA -0.130 4.218 4.340 0.013 0.000 0.234 153 R C 2.138 178.431 176.300 -0.011 0.000 1.123 153 R CA 1.094 57.192 56.100 -0.003 0.000 0.975 153 R CB -0.407 29.894 30.300 0.001 0.000 0.866 153 R HN 0.387 nan 8.270 nan 0.000 0.446 154 K N 0.743 121.142 120.400 -0.002 0.000 2.057 154 K HA -0.065 4.263 4.320 0.013 0.000 0.207 154 K C 1.925 178.506 176.600 -0.032 0.000 1.049 154 K CA 1.307 57.589 56.287 -0.008 0.000 0.931 154 K CB -0.156 32.349 32.500 0.008 0.000 0.714 154 K HN 0.272 nan 8.250 nan 0.000 0.440 155 I N -3.074 117.465 120.570 -0.051 0.000 3.646 155 I HA 0.199 4.377 4.170 0.013 0.000 0.301 155 I C 0.746 176.798 176.117 -0.110 0.000 1.276 155 I CA 0.616 61.847 61.300 -0.115 0.000 1.254 155 I CB 0.111 37.968 38.000 -0.239 0.000 1.020 155 I HN 0.233 nan 8.210 nan 0.000 0.473 156 G N 1.146 109.903 108.800 -0.071 0.000 2.179 156 G HA2 -0.266 3.702 3.960 0.013 0.000 0.220 156 G HA3 -0.266 3.702 3.960 0.013 0.000 0.220 156 G C -0.109 174.754 174.900 -0.062 0.000 0.990 156 G CA 0.165 45.225 45.100 -0.066 0.000 0.646 156 G HN 0.543 nan 8.290 nan 0.000 0.517 157 D N 0.716 121.082 120.400 -0.056 0.000 2.365 157 D HA 0.502 5.149 4.640 0.013 0.000 0.237 157 D C 0.927 177.213 176.300 -0.023 0.000 1.190 157 D CA -0.268 53.706 54.000 -0.043 0.000 0.867 157 D CB 1.012 41.794 40.800 -0.030 0.000 1.050 157 D HN 0.197 nan 8.370 nan 0.000 0.491 158 E N 2.133 122.317 120.200 -0.026 0.000 2.476 158 E HA 0.114 4.472 4.350 0.013 0.000 0.196 158 E C 1.116 177.711 176.600 -0.008 0.000 1.029 158 E CA 0.076 56.467 56.400 -0.016 0.000 0.896 158 E CB 0.654 30.340 29.700 -0.022 0.000 1.012 158 E HN 0.321 nan 8.360 nan 0.000 0.475 159 V N -0.825 119.086 119.914 -0.005 0.000 2.743 159 V HA 0.055 4.183 4.120 0.013 0.000 0.237 159 V C 0.748 176.869 176.094 0.046 0.000 1.113 159 V CA 0.603 62.909 62.300 0.010 0.000 1.141 159 V CB 0.146 31.967 31.823 -0.002 0.000 0.873 159 V HN 0.059 nan 8.190 nan 0.000 0.486 160 T N 2.955 117.546 114.554 0.061 0.000 2.866 160 T HA -0.034 4.324 4.350 0.013 0.000 0.293 160 T C 0.301 175.083 174.700 0.138 0.000 1.005 160 T CA 0.702 62.878 62.100 0.127 0.000 1.162 160 T CB -0.383 68.522 68.868 0.062 0.000 0.968 160 T HN 0.473 nan 8.240 nan 0.000 0.530 161 N N 4.304 123.143 118.700 0.232 0.000 2.904 161 N HA 0.212 4.960 4.740 0.013 0.000 0.257 161 N C -2.809 172.843 175.510 0.237 0.000 1.363 161 N CA -1.902 51.245 53.050 0.162 0.000 0.856 161 N CB 0.943 39.475 38.487 0.075 0.000 1.166 161 N HN 0.290 nan 8.380 nan 0.000 0.499 162 P HA 0.194 nan 4.420 nan 0.000 0.281 162 P C -0.405 176.953 177.300 0.096 0.000 1.252 162 P CA 0.239 63.490 63.100 0.251 0.000 0.778 162 P CB 1.694 33.443 31.700 0.081 0.000 0.895 163 E N 1.623 121.869 120.200 0.077 0.000 2.505 163 E HA 0.134 4.492 4.350 0.013 0.000 0.212 163 E C 0.329 176.934 176.600 0.009 0.000 0.825 163 E CA -0.004 56.412 56.400 0.026 0.000 1.333 163 E CB 0.697 30.412 29.700 0.025 0.000 1.319 163 E HN 0.423 nan 8.360 nan 0.000 0.658 164 R N -0.274 120.234 120.500 0.012 0.000 2.888 164 R HA 0.479 4.827 4.340 0.013 0.000 0.264 164 R C -0.822 175.454 176.300 -0.040 0.000 1.045 164 R CA -0.745 55.376 56.100 0.036 0.000 0.962 164 R CB 1.313 31.673 30.300 0.099 0.000 1.210 164 R HN -0.174 nan 8.270 nan 0.000 0.479 165 F N 0.575 120.555 119.950 0.051 0.000 2.352 165 F HA 0.191 4.725 4.527 0.012 0.000 0.304 165 F C 1.189 177.021 175.800 0.052 0.000 1.215 165 F CA -0.164 57.862 58.000 0.043 0.000 1.121 165 F CB 0.617 39.633 39.000 0.025 0.000 1.329 165 F HN 0.109 nan 8.300 nan 0.000 0.528 166 E N 1.846 122.201 120.200 0.259 0.000 2.301 166 E HA 0.165 4.523 4.350 0.013 0.000 0.275 166 E C -1.867 174.824 176.600 0.152 0.000 1.030 166 E CA -1.510 54.990 56.400 0.168 0.000 0.852 166 E CB 1.169 30.951 29.700 0.136 0.000 1.060 166 E HN 0.188 nan 8.360 nan 0.000 0.401 167 P HA 0.160 nan 4.420 nan 0.000 0.268 167 P C 0.323 177.679 177.300 0.093 0.000 1.329 167 P CA 0.136 63.297 63.100 0.103 0.000 0.899 167 P CB 0.572 32.325 31.700 0.088 0.000 1.378 168 E N 0.718 120.979 120.200 0.103 0.000 2.267 168 E HA -0.144 4.214 4.350 0.013 0.000 0.197 168 E C 1.686 178.327 176.600 0.070 0.000 0.998 168 E CA 0.985 57.437 56.400 0.086 0.000 0.830 168 E CB -1.037 28.724 29.700 0.101 0.000 0.751 168 E HN 0.307 nan 8.360 nan 0.000 0.491 169 L N -0.666 120.605 121.223 0.080 0.000 2.456 169 L HA 0.007 4.355 4.340 0.013 0.000 0.224 169 L C 1.596 178.467 176.870 0.001 0.000 1.148 169 L CA 1.439 56.305 54.840 0.043 0.000 0.825 169 L CB -0.652 41.471 42.059 0.107 0.000 0.937 169 L HN -0.064 nan 8.230 nan 0.000 0.450 170 N N 0.925 119.647 118.700 0.036 0.000 2.446 170 N HA -0.103 4.645 4.740 0.013 0.000 0.179 170 N C 0.415 175.949 175.510 0.040 0.000 1.054 170 N CA 0.394 53.466 53.050 0.037 0.000 0.905 170 N CB -0.146 38.375 38.487 0.057 0.000 0.973 170 N HN 0.603 nan 8.380 nan 0.000 0.448 171 E N 0.424 120.645 120.200 0.034 0.000 2.222 171 E HA 0.108 4.466 4.350 0.013 0.000 0.312 171 E C -0.871 175.743 176.600 0.024 0.000 1.263 171 E CA -0.123 56.302 56.400 0.042 0.000 1.356 171 E CB 0.374 30.097 29.700 0.038 0.000 1.180 171 E HN 0.027 nan 8.360 nan 0.000 0.494 172 V N 2.065 121.997 119.914 0.030 0.000 2.540 172 V HA 0.286 4.414 4.120 0.013 0.000 0.302 172 V C 0.103 176.189 176.094 -0.014 0.000 1.035 172 V CA -1.114 61.171 62.300 -0.026 0.000 0.873 172 V CB 1.813 33.577 31.823 -0.098 0.000 0.992 172 V HN 0.418 nan 8.190 nan 0.000 0.428 173 N N 3.255 121.907 118.700 -0.079 0.000 2.404 173 N HA 0.534 5.282 4.740 0.013 0.000 0.297 173 N C -2.871 172.452 175.510 -0.311 0.000 1.163 173 N CA -1.608 51.342 53.050 -0.167 0.000 0.864 173 N CB 2.251 40.722 38.487 -0.026 0.000 1.247 173 N HN 0.325 nan 8.380 nan 0.000 0.510 174 P HA 0.101 nan 4.420 nan 0.000 0.263 174 P C 0.758 177.930 177.300 -0.214 0.000 1.195 174 P CA 0.722 63.599 63.100 -0.371 0.000 0.762 174 P CB 0.311 31.789 31.700 -0.371 0.000 0.799 175 G N 1.994 110.680 108.800 -0.191 0.000 2.259 175 G HA2 -0.160 3.808 3.960 0.013 0.000 0.217 175 G HA3 -0.160 3.808 3.960 0.013 0.000 0.217 175 G C -0.069 174.762 174.900 -0.114 0.000 1.001 175 G CA -0.240 44.780 45.100 -0.133 0.000 0.627 175 G HN 0.623 nan 8.290 nan 0.000 0.501 176 E N 0.633 120.760 120.200 -0.122 0.000 2.248 176 E HA 0.591 4.949 4.350 0.013 0.000 0.272 176 E C 0.965 177.499 176.600 -0.109 0.000 1.008 176 E CA -0.127 56.214 56.400 -0.098 0.000 0.856 176 E CB 1.323 30.974 29.700 -0.083 0.000 1.120 176 E HN 0.392 nan 8.360 nan 0.000 0.397 177 T N -1.858 112.645 114.554 -0.086 0.000 3.040 177 T HA -0.082 4.276 4.350 0.013 0.000 0.250 177 T C 0.725 175.373 174.700 -0.087 0.000 1.058 177 T CA -0.376 61.675 62.100 -0.082 0.000 0.988 177 T CB 0.032 68.868 68.868 -0.053 0.000 0.993 177 T HN 0.549 nan 8.240 nan 0.000 0.519 178 Q N 2.119 121.868 119.800 -0.085 0.000 2.300 178 Q HA 0.030 4.378 4.340 0.013 0.000 0.280 178 Q C -0.818 175.074 176.000 -0.180 0.000 1.033 178 Q CA 0.388 56.141 55.803 -0.085 0.000 0.903 178 Q CB -0.015 28.689 28.738 -0.056 0.000 1.195 178 Q HN 0.397 nan 8.270 nan 0.000 0.386 179 D N 1.492 121.767 120.400 -0.209 0.000 2.723 179 D HA -0.146 4.501 4.640 0.013 0.000 0.236 179 D C -0.440 175.148 176.300 -1.187 0.000 1.138 179 D CA 1.615 55.228 54.000 -0.643 0.000 0.676 179 D CB -1.537 38.965 40.800 -0.498 0.000 1.069 179 D HN 0.862 nan 8.370 nan 0.000 0.430 180 T N -4.208 110.029 114.554 -0.529 0.000 2.907 180 T HA 0.761 5.119 4.350 0.013 0.000 0.290 180 T C -0.141 174.621 174.700 0.103 0.000 1.066 180 T CA -0.411 61.519 62.100 -0.283 0.000 1.012 180 T CB 3.402 72.181 68.868 -0.149 0.000 1.184 180 T HN 0.059 nan 8.240 nan 0.000 0.522 181 S N -0.735 115.072 115.700 0.179 0.000 2.757 181 S HA 0.809 5.287 4.470 0.013 0.000 0.285 181 S C -1.101 173.597 174.600 0.163 0.000 1.196 181 S CA -0.198 58.122 58.200 0.199 0.000 0.856 181 S CB 1.130 64.496 63.200 0.276 0.000 1.212 181 S HN 1.453 nan 8.310 nan 0.000 0.516 182 T N -0.940 113.683 114.554 0.116 0.000 2.926 182 T HA 0.789 5.146 4.350 0.013 0.000 0.289 182 T C 1.161 175.898 174.700 0.060 0.000 1.054 182 T CA -0.071 62.100 62.100 0.117 0.000 1.015 182 T CB 1.088 69.988 68.868 0.053 0.000 1.167 182 T HN 0.924 nan 8.240 nan 0.000 0.526 183 A N 0.515 123.366 122.820 0.050 0.000 1.902 183 A HA -0.014 4.314 4.320 0.013 0.000 0.217 183 A C 2.416 179.987 177.584 -0.022 0.000 1.181 183 A CA 1.542 53.590 52.037 0.020 0.000 0.623 183 A CB -0.845 18.177 19.000 0.038 0.000 0.818 183 A HN 0.897 nan 8.150 nan 0.000 0.443 184 R N -0.470 119.944 120.500 -0.144 0.000 2.073 184 R HA -0.107 4.241 4.340 0.013 0.000 0.234 184 R C 2.379 178.449 176.300 -0.383 0.000 1.134 184 R CA 1.429 57.197 56.100 -0.553 0.000 0.952 184 R CB -0.403 29.573 30.300 -0.541 0.000 0.850 184 R HN 0.453 nan 8.270 nan 0.000 0.433 185 A N 1.119 123.826 122.820 -0.189 0.000 1.877 185 A HA -0.139 4.189 4.320 0.013 0.000 0.216 185 A C 2.239 179.777 177.584 -0.077 0.000 1.186 185 A CA 1.209 53.176 52.037 -0.118 0.000 0.620 185 A CB -0.599 18.372 19.000 -0.049 0.000 0.822 185 A HN 0.326 nan 8.150 nan 0.000 0.443 186 L N -0.860 120.342 121.223 -0.036 0.000 2.046 186 L HA -0.195 4.153 4.340 0.013 0.000 0.208 186 L C 3.116 179.981 176.870 -0.008 0.000 1.077 186 L CA 1.091 55.925 54.840 -0.010 0.000 0.747 186 L CB -0.575 41.492 42.059 0.012 0.000 0.896 186 L HN 0.453 nan 8.230 nan 0.000 0.432 187 A N -0.479 122.335 122.820 -0.010 0.000 1.902 187 A HA -0.186 4.142 4.320 0.013 0.000 0.217 187 A C 2.353 179.941 177.584 0.006 0.000 1.181 187 A CA 2.284 54.348 52.037 0.045 0.000 0.623 187 A CB -0.865 18.259 19.000 0.208 0.000 0.818 187 A HN 0.379 nan 8.150 nan 0.000 0.443 188 T N -0.214 114.289 114.554 -0.086 0.000 2.821 188 T HA -0.076 4.282 4.350 0.013 0.000 0.267 188 T C 2.222 176.873 174.700 -0.081 0.000 1.046 188 T CA 1.633 63.674 62.100 -0.098 0.000 1.139 188 T CB -0.225 68.537 68.868 -0.177 0.000 0.871 188 T HN 0.446 nan 8.240 nan 0.000 0.454 189 S N 1.121 116.784 115.700 -0.061 0.000 2.387 189 S HA 0.037 4.515 4.470 0.013 0.000 0.226 189 S C 1.890 176.522 174.600 0.053 0.000 1.026 189 S CA 0.403 58.575 58.200 -0.047 0.000 0.972 189 S CB -0.344 62.873 63.200 0.027 0.000 0.814 189 S HN 0.268 nan 8.310 nan 0.000 0.477 190 L N 2.064 123.336 121.223 0.082 0.000 2.056 190 L HA -0.050 4.298 4.340 0.013 0.000 0.207 190 L C 2.363 179.289 176.870 0.094 0.000 1.078 190 L CA 1.802 56.720 54.840 0.130 0.000 0.749 190 L CB -0.759 41.344 42.059 0.074 0.000 0.901 190 L HN 0.296 nan 8.230 nan 0.000 0.433 191 Q N -0.665 119.151 119.800 0.026 0.000 2.084 191 Q HA -0.223 4.125 4.340 0.013 0.000 0.202 191 Q C 2.131 178.116 176.000 -0.026 0.000 0.978 191 Q CA 1.796 57.601 55.803 0.004 0.000 0.844 191 Q CB -0.207 28.528 28.738 -0.005 0.000 0.898 191 Q HN 0.644 nan 8.270 nan 0.000 0.426 192 A N 0.270 123.022 122.820 -0.113 0.000 1.892 192 A HA -0.199 4.129 4.320 0.013 0.000 0.218 192 A C 1.707 179.143 177.584 -0.245 0.000 1.188 192 A CA 1.638 53.525 52.037 -0.250 0.000 0.631 192 A CB -0.937 17.788 19.000 -0.458 0.000 0.822 192 A HN 0.487 nan 8.150 nan 0.000 0.447 193 F N -0.606 119.350 119.950 0.010 0.000 2.293 193 F HA 0.157 4.693 4.527 0.015 0.000 0.297 193 F C 2.639 178.462 175.800 0.039 0.000 1.089 193 F CA 0.788 58.801 58.000 0.022 0.000 1.377 193 F CB -0.360 38.653 39.000 0.022 0.000 1.051 193 F HN 0.257 nan 8.300 nan 0.000 0.511 194 A N -0.972 121.979 122.820 0.217 0.000 2.044 194 A HA 0.240 4.567 4.320 0.013 0.000 0.213 194 A C 1.835 179.504 177.584 0.142 0.000 1.169 194 A CA 0.716 52.860 52.037 0.178 0.000 0.724 194 A CB -0.306 18.801 19.000 0.178 0.000 0.840 194 A HN 0.355 nan 8.150 nan 0.000 0.463 195 L N -1.312 119.967 121.223 0.093 0.000 2.803 195 L HA 0.215 4.563 4.340 0.013 0.000 0.246 195 L C 0.612 177.508 176.870 0.042 0.000 1.100 195 L CA -0.103 54.783 54.840 0.076 0.000 0.919 195 L CB 0.014 42.100 42.059 0.046 0.000 1.285 195 L HN 0.125 nan 8.230 nan 0.000 0.522 196 E N 0.947 121.156 120.200 0.016 0.000 3.099 196 E HA 0.067 4.425 4.350 0.013 0.000 0.259 196 E C -0.149 176.451 176.600 0.000 0.000 1.274 196 E CA -0.080 56.315 56.400 -0.008 0.000 1.111 196 E CB 0.334 30.004 29.700 -0.050 0.000 1.327 196 E HN 0.107 nan 8.360 nan 0.000 0.652 197 D N -0.718 119.673 120.400 -0.015 0.000 2.358 197 D HA 0.041 4.689 4.640 0.013 0.000 0.224 197 D C 0.689 176.986 176.300 -0.005 0.000 1.123 197 D CA 0.042 54.040 54.000 -0.004 0.000 0.833 197 D CB 0.147 40.943 40.800 -0.007 0.000 0.946 197 D HN -0.034 nan 8.370 nan 0.000 0.505 198 K N -0.172 120.212 120.400 -0.026 0.000 2.283 198 K HA 0.223 4.551 4.320 0.013 0.000 0.202 198 K C 0.250 176.899 176.600 0.082 0.000 1.048 198 K CA 0.597 56.869 56.287 -0.025 0.000 0.948 198 K CB 0.153 32.539 32.500 -0.191 0.000 0.742 198 K HN 0.293 nan 8.250 nan 0.000 0.458 199 L N 0.790 122.071 121.223 0.097 0.000 2.388 199 L HA 0.419 4.767 4.340 0.013 0.000 0.264 199 L C -2.473 174.436 176.870 0.065 0.000 0.998 199 L CA -2.498 52.409 54.840 0.111 0.000 0.817 199 L CB 2.442 44.596 42.059 0.159 0.000 1.338 199 L HN -0.134 nan 8.230 nan 0.000 0.414 200 P HA 0.149 nan 4.420 nan 0.000 0.276 200 P C 0.411 177.725 177.300 0.023 0.000 1.244 200 P CA -0.266 62.851 63.100 0.029 0.000 0.801 200 P CB 1.362 33.074 31.700 0.021 0.000 1.006 201 S N 1.091 116.799 115.700 0.013 0.000 2.412 201 S HA -0.285 4.193 4.470 0.013 0.000 0.246 201 S C 1.671 176.265 174.600 -0.010 0.000 1.073 201 S CA 2.283 60.485 58.200 0.004 0.000 1.186 201 S CB -0.807 62.390 63.200 -0.005 0.000 1.084 201 S HN 0.595 nan 8.310 nan 0.000 0.434 202 E N 0.216 120.404 120.200 -0.019 0.000 2.130 202 E HA -0.146 4.212 4.350 0.013 0.000 0.196 202 E C 2.179 178.748 176.600 -0.052 0.000 0.998 202 E CA 1.242 57.618 56.400 -0.040 0.000 0.806 202 E CB -0.013 29.666 29.700 -0.035 0.000 0.738 202 E HN 0.453 nan 8.360 nan 0.000 0.459 203 K N -0.210 120.177 120.400 -0.022 0.000 2.116 203 K HA 0.032 4.359 4.320 0.013 0.000 0.203 203 K C 2.151 178.749 176.600 -0.003 0.000 1.052 203 K CA 0.472 56.750 56.287 -0.015 0.000 0.952 203 K CB 0.057 32.572 32.500 0.025 0.000 0.729 203 K HN -0.021 nan 8.250 nan 0.000 0.446 204 R N 1.045 121.559 120.500 0.024 0.000 2.081 204 R HA -0.128 4.220 4.340 0.013 0.000 0.235 204 R C 2.263 178.570 176.300 0.012 0.000 1.131 204 R CA 1.155 57.287 56.100 0.053 0.000 0.960 204 R CB -0.096 30.244 30.300 0.067 0.000 0.856 204 R HN 0.235 nan 8.270 nan 0.000 0.436 205 E N 1.068 121.245 120.200 -0.039 0.000 2.153 205 E HA -0.176 4.182 4.350 0.013 0.000 0.194 205 E C 1.973 178.466 176.600 -0.179 0.000 0.988 205 E CA 0.934 57.279 56.400 -0.091 0.000 0.811 205 E CB 0.055 29.693 29.700 -0.103 0.000 0.746 205 E HN 0.336 nan 8.360 nan 0.000 0.466 206 L N 0.255 121.330 121.223 -0.247 0.000 2.027 206 L HA -0.193 4.154 4.340 0.013 0.000 0.206 206 L C 2.722 179.289 176.870 -0.504 0.000 1.074 206 L CA 0.576 55.087 54.840 -0.548 0.000 0.745 206 L CB -0.389 41.311 42.059 -0.598 0.000 0.898 206 L HN 0.212 nan 8.230 nan 0.000 0.433 207 L N 0.225 121.387 121.223 -0.103 0.000 1.994 207 L HA -0.223 4.124 4.340 0.013 0.000 0.208 207 L C 2.309 179.277 176.870 0.163 0.000 1.071 207 L CA 1.835 56.785 54.840 0.183 0.000 0.745 207 L CB -0.370 41.791 42.059 0.170 0.000 0.892 207 L HN 0.082 nan 8.230 nan 0.000 0.431 208 I N -0.355 120.269 120.570 0.091 0.000 2.286 208 I HA -0.290 3.887 4.170 0.013 0.000 0.248 208 I C 2.159 178.313 176.117 0.061 0.000 1.115 208 I CA 1.672 63.048 61.300 0.127 0.000 1.392 208 I CB -0.385 37.688 38.000 0.122 0.000 1.065 208 I HN 0.419 nan 8.210 nan 0.000 0.418 209 D N 0.076 120.440 120.400 -0.059 0.000 2.117 209 D HA -0.225 4.423 4.640 0.013 0.000 0.198 209 D C 2.057 178.376 176.300 0.032 0.000 0.982 209 D CA 1.324 55.268 54.000 -0.094 0.000 0.828 209 D CB -0.024 40.632 40.800 -0.239 0.000 0.967 209 D HN 0.223 nan 8.370 nan 0.000 0.464 210 W N 0.559 121.867 121.300 0.012 0.000 2.354 210 W HA -0.071 4.597 4.660 0.013 0.000 0.315 210 W C 2.371 178.897 176.519 0.011 0.000 1.206 210 W CA 0.637 57.988 57.345 0.009 0.000 1.290 210 W CB -1.107 28.358 29.460 0.008 0.000 1.152 210 W HN 0.173 nan 8.180 nan 0.000 0.489 211 M N -0.043 119.727 119.600 0.284 0.000 2.159 211 M HA -0.203 4.285 4.480 0.013 0.000 0.263 211 M C 1.995 178.383 176.300 0.146 0.000 1.063 211 M CA 1.532 56.939 55.300 0.179 0.000 1.110 211 M CB -0.649 32.058 32.600 0.178 0.000 1.374 211 M HN -0.119 nan 8.290 nan 0.000 0.411 212 K N 0.151 120.639 120.400 0.146 0.000 2.211 212 K HA -0.079 4.249 4.320 0.013 0.000 0.203 212 K C 1.353 178.002 176.600 0.082 0.000 1.050 212 K CA 0.935 57.292 56.287 0.117 0.000 0.945 212 K CB 0.051 32.589 32.500 0.064 0.000 0.732 212 K HN 0.356 nan 8.250 nan 0.000 0.451 213 R N 1.121 121.671 120.500 0.084 0.000 2.480 213 R HA 0.060 4.408 4.340 0.013 0.000 0.277 213 R C 0.071 176.380 176.300 0.016 0.000 1.008 213 R CA -0.364 55.770 56.100 0.057 0.000 1.090 213 R CB -0.164 30.185 30.300 0.081 0.000 1.234 213 R HN 0.073 nan 8.270 nan 0.000 0.549 214 N N 1.414 120.124 118.700 0.016 0.000 2.407 214 N HA -0.090 4.658 4.740 0.013 0.000 0.250 214 N C 1.038 176.495 175.510 -0.089 0.000 1.236 214 N CA 0.722 53.746 53.050 -0.043 0.000 0.879 214 N CB 1.083 39.567 38.487 -0.006 0.000 1.088 214 N HN 0.119 nan 8.380 nan 0.000 0.450 215 T N -2.105 112.335 114.554 -0.189 0.000 3.040 215 T HA 0.013 4.370 4.350 0.013 0.000 0.250 215 T C 1.223 175.869 174.700 -0.090 0.000 1.058 215 T CA 0.707 62.702 62.100 -0.176 0.000 0.988 215 T CB -0.441 68.211 68.868 -0.360 0.000 0.993 215 T HN 0.551 nan 8.240 nan 0.000 0.519 216 T N -2.039 112.473 114.554 -0.070 0.000 3.069 216 T HA 0.401 4.759 4.350 0.013 0.000 0.252 216 T C 1.574 176.267 174.700 -0.011 0.000 1.053 216 T CA 0.276 62.364 62.100 -0.020 0.000 0.964 216 T CB 0.077 68.943 68.868 -0.004 0.000 1.005 216 T HN 0.365 nan 8.240 nan 0.000 0.532 217 G N 0.435 109.227 108.800 -0.013 0.000 3.651 217 G HA2 0.224 4.191 3.960 0.013 0.000 0.279 217 G HA3 0.224 4.191 3.960 0.013 0.000 0.279 217 G C 0.544 175.444 174.900 -0.000 0.000 1.024 217 G CA -0.275 44.820 45.100 -0.009 0.000 0.813 217 G HN 0.273 nan 8.290 nan 0.000 0.518 218 D N 1.550 121.953 120.400 0.006 0.000 2.182 218 D HA -0.083 4.565 4.640 0.013 0.000 0.201 218 D C 2.416 178.721 176.300 0.008 0.000 0.986 218 D CA 1.265 55.272 54.000 0.011 0.000 0.847 218 D CB 0.143 40.952 40.800 0.015 0.000 0.942 218 D HN 0.368 nan 8.370 nan 0.000 0.467 219 A N -0.958 121.867 122.820 0.008 0.000 2.275 219 A HA 0.249 4.576 4.320 0.013 0.000 0.212 219 A C 1.207 178.785 177.584 -0.010 0.000 1.201 219 A CA 0.061 52.102 52.037 0.007 0.000 0.843 219 A CB 0.109 19.123 19.000 0.023 0.000 0.873 219 A HN 0.054 nan 8.150 nan 0.000 0.492 220 L N -1.635 119.577 121.223 -0.020 0.000 2.638 220 L HA 0.421 4.768 4.340 0.013 0.000 0.205 220 L C 1.908 178.754 176.870 -0.039 0.000 1.696 220 L CA -0.034 54.782 54.840 -0.041 0.000 3.037 220 L CB -0.670 41.357 42.059 -0.053 0.000 2.844 220 L HN 0.164 nan 8.230 nan 0.000 0.836 221 I N -0.149 120.398 120.570 -0.037 0.000 2.248 221 I HA -0.305 3.873 4.170 0.013 0.000 0.248 221 I C 2.534 178.641 176.117 -0.017 0.000 1.107 221 I CA 1.378 62.660 61.300 -0.030 0.000 1.373 221 I CB -0.261 37.729 38.000 -0.017 0.000 1.055 221 I HN 0.375 nan 8.210 nan 0.000 0.418 222 R N 0.457 120.957 120.500 -0.000 0.000 2.152 222 R HA -0.100 4.248 4.340 0.013 0.000 0.232 222 R C 2.185 178.480 176.300 -0.008 0.000 1.117 222 R CA 1.268 57.376 56.100 0.014 0.000 0.981 222 R CB -0.282 30.034 30.300 0.027 0.000 0.870 222 R HN 0.367 nan 8.270 nan 0.000 0.451 223 A N -0.127 122.680 122.820 -0.021 0.000 2.169 223 A HA 0.097 4.425 4.320 0.013 0.000 0.212 223 A C 1.797 179.350 177.584 -0.053 0.000 1.153 223 A CA 0.969 52.990 52.037 -0.028 0.000 0.756 223 A CB 0.119 19.108 19.000 -0.019 0.000 0.813 223 A HN 0.395 nan 8.150 nan 0.000 0.471 224 G N -0.348 108.411 108.800 -0.069 0.000 3.159 224 G HA2 0.397 4.365 3.960 0.013 0.000 0.232 224 G HA3 0.397 4.365 3.960 0.013 0.000 0.232 224 G C 0.405 175.201 174.900 -0.173 0.000 1.116 224 G CA 0.717 45.757 45.100 -0.101 0.000 0.767 224 G HN 0.703 nan 8.290 nan 0.000 0.547 225 V N -2.241 117.558 119.914 -0.192 0.000 2.732 225 V HA 0.726 4.854 4.120 0.013 0.000 0.310 225 V C -2.577 173.265 176.094 -0.420 0.000 1.053 225 V CA -2.873 59.201 62.300 -0.377 0.000 0.957 225 V CB 1.655 33.344 31.823 -0.223 0.000 1.018 225 V HN -0.106 nan 8.190 nan 0.000 0.452 226 P HA 0.231 nan 4.420 nan 0.000 0.272 226 P C -0.413 176.774 177.300 -0.189 0.000 1.223 226 P CA -0.145 62.666 63.100 -0.482 0.000 0.784 226 P CB 0.379 31.716 31.700 -0.606 0.000 0.923 227 E N 0.715 120.898 120.200 -0.028 0.000 2.413 227 E HA 0.282 4.640 4.350 0.013 0.000 0.263 227 E C 1.129 177.850 176.600 0.202 0.000 1.015 227 E CA 0.981 57.424 56.400 0.072 0.000 0.916 227 E CB -0.471 29.259 29.700 0.050 0.000 0.947 227 E HN 0.705 nan 8.360 nan 0.000 0.440 228 G N 2.778 111.708 108.800 0.215 0.000 2.213 228 G HA2 -0.245 3.722 3.960 0.013 0.000 0.236 228 G HA3 -0.245 3.722 3.960 0.013 0.000 0.236 228 G C -0.603 174.493 174.900 0.327 0.000 0.991 228 G CA -0.009 45.235 45.100 0.240 0.000 0.629 228 G HN 0.435 nan 8.290 nan 0.000 0.517 229 W N 2.195 123.529 121.300 0.057 0.000 2.316 229 W HA 0.681 5.348 4.660 0.013 0.000 0.311 229 W C 0.537 177.123 176.519 0.112 0.000 1.217 229 W CA -0.848 56.549 57.345 0.087 0.000 1.199 229 W CB 0.647 30.147 29.460 0.067 0.000 1.202 229 W HN 0.032 nan 8.180 nan 0.000 0.528 230 E N 1.661 122.065 120.200 0.339 0.000 2.249 230 E HA 0.438 4.796 4.350 0.013 0.000 0.280 230 E C -0.972 175.889 176.600 0.435 0.000 1.016 230 E CA -0.532 56.057 56.400 0.314 0.000 0.830 230 E CB 2.017 31.850 29.700 0.221 0.000 1.081 230 E HN 0.106 nan 8.360 nan 0.000 0.395 231 V N 1.378 121.492 119.914 0.332 0.000 2.656 231 V HA 0.599 4.727 4.120 0.013 0.000 0.307 231 V C -0.633 175.633 176.094 0.286 0.000 1.051 231 V CA -0.823 61.651 62.300 0.291 0.000 0.893 231 V CB 1.843 33.772 31.823 0.177 0.000 0.999 231 V HN 0.735 nan 8.190 nan 0.000 0.426 232 A N 3.843 126.839 122.820 0.294 0.000 2.340 232 A HA 0.813 5.141 4.320 0.013 0.000 0.297 232 A C -0.812 176.857 177.584 0.141 0.000 1.195 232 A CA -0.482 51.711 52.037 0.259 0.000 0.769 232 A CB 0.686 19.935 19.000 0.415 0.000 1.163 232 A HN 0.899 nan 8.150 nan 0.000 0.472 233 D N 1.377 121.838 120.400 0.100 0.000 2.579 233 D HA 0.649 5.297 4.640 0.013 0.000 0.257 233 D C -1.121 175.202 176.300 0.038 0.000 1.176 233 D CA -0.653 53.380 54.000 0.055 0.000 0.914 233 D CB 1.928 42.749 40.800 0.035 0.000 1.431 233 D HN 0.187 nan 8.370 nan 0.000 0.454 234 K N 0.630 121.039 120.400 0.016 0.000 2.601 234 K HA 0.357 4.685 4.320 0.013 0.000 0.249 234 K C -0.786 175.805 176.600 -0.016 0.000 0.966 234 K CA -0.361 55.926 56.287 0.001 0.000 0.827 234 K CB 1.340 33.840 32.500 -0.002 0.000 1.178 234 K HN 0.603 nan 8.250 nan 0.000 0.437 235 T N -0.049 114.490 114.554 -0.024 0.000 2.847 235 T HA 0.865 5.223 4.350 0.013 0.000 0.279 235 T C 0.381 175.054 174.700 -0.045 0.000 0.984 235 T CA -0.461 61.611 62.100 -0.046 0.000 0.988 235 T CB 1.523 70.359 68.868 -0.055 0.000 1.040 235 T HN 0.595 nan 8.240 nan 0.000 0.528 236 G N -1.037 107.717 108.800 -0.078 0.000 2.673 236 G HA2 0.739 4.707 3.960 0.013 0.000 0.292 236 G HA3 0.739 4.707 3.960 0.013 0.000 0.292 236 G C -1.627 173.190 174.900 -0.139 0.000 1.450 236 G CA -0.542 44.522 45.100 -0.060 0.000 0.837 236 G HN 1.171 nan 8.290 nan 0.000 0.505 237 A N -0.841 121.914 122.820 -0.108 0.000 2.594 237 A HA 1.055 5.383 4.320 0.013 0.000 0.295 237 A C -0.086 177.491 177.584 -0.010 0.000 1.071 237 A CA 0.106 52.045 52.037 -0.163 0.000 0.685 237 A CB 1.776 20.619 19.000 -0.261 0.000 1.285 237 A HN 2.380 nan 8.150 nan 0.000 0.405 241 Y N 0.120 120.454 120.300 0.057 0.000 4.032 241 Y HA -0.122 4.435 4.550 0.012 0.000 0.230 241 Y C 1.539 177.498 175.900 0.098 0.000 1.202 241 Y CA 1.596 59.733 58.100 0.061 0.000 1.878 241 Y CB -1.590 36.894 38.460 0.040 0.000 1.586 241 Y HN 2.347 nan 8.280 nan 0.000 0.673 242 G N 0.101 109.016 108.800 0.193 0.000 2.283 242 G HA2 -0.333 3.635 3.960 0.013 0.000 0.280 242 G HA3 -0.333 3.635 3.960 0.013 0.000 0.280 242 G C 0.226 175.277 174.900 0.252 0.000 1.029 242 G CA 0.546 45.796 45.100 0.250 0.000 0.840 242 G HN 0.558 nan 8.290 nan 0.000 0.505 243 T N -0.080 114.597 114.554 0.204 0.000 2.888 243 T HA 0.463 4.820 4.350 0.013 0.000 0.301 243 T C 0.496 175.164 174.700 -0.053 0.000 1.001 243 T CA 0.420 62.594 62.100 0.123 0.000 1.147 243 T CB 1.187 70.132 68.868 0.129 0.000 0.931 243 T HN 0.532 nan 8.240 nan 0.000 0.541 244 R N 3.229 123.652 120.500 -0.128 0.000 2.531 244 R HA 0.370 4.718 4.340 0.013 0.000 0.293 244 R C -1.356 174.810 176.300 -0.224 0.000 1.124 244 R CA -0.605 55.297 56.100 -0.330 0.000 0.945 244 R CB 0.338 30.380 30.300 -0.430 0.000 1.195 244 R HN 0.549 nan 8.270 nan 0.000 0.433 245 N N 1.709 120.291 118.700 -0.197 0.000 2.381 245 N HA 0.477 5.225 4.740 0.013 0.000 0.294 245 N C -1.600 173.835 175.510 -0.126 0.000 1.216 245 N CA -0.682 52.275 53.050 -0.155 0.000 0.803 245 N CB 1.985 40.412 38.487 -0.100 0.000 1.372 245 N HN 0.464 nan 8.380 nan 0.000 0.500 246 D N 0.531 120.868 120.400 -0.105 0.000 2.861 246 D HA 0.374 5.022 4.640 0.013 0.000 0.216 246 D C -1.113 175.155 176.300 -0.054 0.000 1.323 246 D CA -0.433 53.524 54.000 -0.072 0.000 0.917 246 D CB 1.121 41.878 40.800 -0.073 0.000 1.582 246 D HN 0.502 nan 8.370 nan 0.000 0.576 247 I N 0.066 120.618 120.570 -0.030 0.000 2.530 247 I HA 1.012 5.190 4.170 0.013 0.000 0.297 247 I C -0.713 175.402 176.117 -0.004 0.000 1.011 247 I CA -0.770 60.522 61.300 -0.015 0.000 1.107 247 I CB 2.003 40.001 38.000 -0.005 0.000 1.285 247 I HN 0.410 nan 8.210 nan 0.000 0.436 248 A N 5.783 128.599 122.820 -0.007 0.000 2.599 248 A HA 0.811 5.139 4.320 0.013 0.000 0.290 248 A C -1.476 176.068 177.584 -0.067 0.000 1.101 248 A CA -0.616 51.414 52.037 -0.011 0.000 0.674 248 A CB 1.795 20.796 19.000 0.002 0.000 1.277 248 A HN 0.588 nan 8.150 nan 0.000 0.419 249 I N 1.143 121.633 120.570 -0.134 0.000 2.406 249 I HA 0.479 4.657 4.170 0.013 0.000 0.290 249 I C -0.757 175.067 176.117 -0.487 0.000 0.999 249 I CA -0.259 60.798 61.300 -0.404 0.000 1.124 249 I CB 1.024 38.669 38.000 -0.592 0.000 1.289 249 I HN 0.506 nan 8.210 nan 0.000 0.441 250 I N 4.985 125.273 120.570 -0.470 0.000 2.474 250 I HA 0.381 4.559 4.170 0.013 0.000 0.294 250 I C -0.850 175.052 176.117 -0.359 0.000 1.005 250 I CA -0.522 60.668 61.300 -0.184 0.000 1.113 250 I CB 2.291 40.355 38.000 0.107 0.000 1.289 250 I HN 0.376 nan 8.210 nan 0.000 0.436 251 W N 6.835 128.124 121.300 -0.018 0.000 2.362 251 W HA 0.357 5.024 4.660 0.012 0.000 0.316 251 W C -2.537 173.731 176.519 -0.417 0.000 1.024 251 W CA -1.660 55.585 57.345 -0.166 0.000 1.270 251 W CB 1.640 31.038 29.460 -0.104 0.000 1.273 251 W HN 0.166 nan 8.180 nan 0.000 0.424 255 K N 1.578 121.877 120.400 -0.168 0.000 2.521 255 K HA 0.652 4.980 4.320 0.013 0.000 0.248 255 K C -0.031 176.495 176.600 -0.123 0.000 0.978 255 K CA 0.052 56.276 56.287 -0.104 0.000 0.947 255 K CB 2.109 34.572 32.500 -0.061 0.000 1.165 255 K HN 0.347 nan 8.250 nan 0.000 0.445 256 G N 2.095 110.842 108.800 -0.089 0.000 2.361 256 G HA2 -0.053 3.914 3.960 0.013 0.000 0.331 256 G HA3 -0.053 3.914 3.960 0.013 0.000 0.331 256 G C -1.871 173.002 174.900 -0.044 0.000 1.324 256 G CA -0.963 44.090 45.100 -0.078 0.000 0.984 256 G HN 0.457 nan 8.290 nan 0.000 0.586 257 D N 1.720 122.093 120.400 -0.045 0.000 2.339 257 D HA 0.520 5.167 4.640 0.013 0.000 0.245 257 D C -1.498 174.743 176.300 -0.097 0.000 1.115 257 D CA -0.536 53.449 54.000 -0.026 0.000 0.917 257 D CB 1.167 41.950 40.800 -0.029 0.000 1.192 257 D HN 0.276 nan 8.370 nan 0.000 0.428 258 P HA 0.042 nan 4.420 nan 0.000 0.270 258 P C -0.660 176.459 177.300 -0.301 0.000 1.223 258 P CA -0.285 62.557 63.100 -0.429 0.000 0.785 258 P CB 0.665 31.942 31.700 -0.704 0.000 0.923 259 V N 2.212 121.929 119.914 -0.328 0.000 2.495 259 V HA 0.219 4.347 4.120 0.013 0.000 0.298 259 V C 0.303 176.279 176.094 -0.197 0.000 1.031 259 V CA -0.777 61.415 62.300 -0.181 0.000 0.871 259 V CB 2.030 33.811 31.823 -0.069 0.000 0.988 259 V HN 0.246 nan 8.190 nan 0.000 0.432 260 V N 6.133 125.973 119.914 -0.124 0.000 2.407 260 V HA 0.549 4.677 4.120 0.013 0.000 0.278 260 V C -0.362 175.715 176.094 -0.028 0.000 1.037 260 V CA -0.428 61.828 62.300 -0.073 0.000 0.900 260 V CB 1.404 33.231 31.823 0.007 0.000 0.983 260 V HN 0.652 nan 8.190 nan 0.000 0.459 261 L N 4.904 126.116 121.223 -0.018 0.000 2.436 261 L HA 0.929 5.277 4.340 0.013 0.000 0.268 261 L C -0.376 176.502 176.870 0.014 0.000 0.974 261 L CA -0.347 54.489 54.840 -0.006 0.000 0.826 261 L CB 1.878 43.920 42.059 -0.028 0.000 1.291 261 L HN 0.711 nan 8.230 nan 0.000 0.406 262 A N 4.749 127.591 122.820 0.035 0.000 2.335 262 A HA 0.793 5.121 4.320 0.013 0.000 0.304 262 A C -1.522 176.029 177.584 -0.054 0.000 1.118 262 A CA -0.506 51.534 52.037 0.005 0.000 0.757 262 A CB 1.483 20.508 19.000 0.042 0.000 1.188 262 A HN 0.531 nan 8.150 nan 0.000 0.460 263 V N 4.583 124.436 119.914 -0.101 0.000 2.376 263 V HA 0.435 4.563 4.120 0.013 0.000 0.287 263 V C -0.295 175.659 176.094 -0.233 0.000 1.015 263 V CA -0.176 62.028 62.300 -0.161 0.000 0.834 263 V CB 0.892 32.635 31.823 -0.133 0.000 1.001 263 V HN 0.798 nan 8.190 nan 0.000 0.428 264 L N 4.094 125.088 121.223 -0.383 0.000 2.319 264 L HA 0.955 5.303 4.340 0.013 0.000 0.267 264 L C 0.004 176.436 176.870 -0.731 0.000 1.011 264 L CA -0.403 54.068 54.840 -0.615 0.000 0.818 264 L CB 2.315 43.796 42.059 -0.963 0.000 1.316 264 L HN 0.773 nan 8.230 nan 0.000 0.432 265 S N 0.166 115.545 115.700 -0.534 0.000 2.552 265 S HA 0.799 5.277 4.470 0.013 0.000 0.272 265 S C -0.993 173.727 174.600 0.201 0.000 1.150 265 S CA -0.549 57.573 58.200 -0.130 0.000 0.849 265 S CB 1.916 65.073 63.200 -0.072 0.000 1.113 265 S HN 0.803 nan 8.310 nan 0.000 0.458 266 S N 1.278 117.212 115.700 0.391 0.000 2.596 266 S HA 0.825 5.303 4.470 0.013 0.000 0.270 266 S C -1.031 173.718 174.600 0.247 0.000 1.155 266 S CA -1.181 57.211 58.200 0.319 0.000 0.827 266 S CB 1.582 64.972 63.200 0.317 0.000 1.130 266 S HN 0.984 nan 8.310 nan 0.000 0.467 267 R N -0.011 120.629 120.500 0.234 0.000 2.923 267 R HA 0.498 4.846 4.340 0.013 0.000 0.252 267 R C -0.297 176.139 176.300 0.226 0.000 1.130 267 R CA -0.638 55.583 56.100 0.202 0.000 1.043 267 R CB 0.525 30.933 30.300 0.180 0.000 1.205 267 R HN 0.827 nan 8.270 nan 0.000 0.495 268 D N -0.129 120.381 120.400 0.182 0.000 2.348 268 D HA -0.012 4.636 4.640 0.013 0.000 0.211 268 D C -0.236 176.208 176.300 0.240 0.000 0.998 268 D CA 0.649 54.769 54.000 0.199 0.000 0.873 268 D CB 0.339 41.209 40.800 0.117 0.000 0.925 268 D HN 0.018 nan 8.370 nan 0.000 0.524 269 K N 0.916 121.399 120.400 0.139 0.000 2.206 269 K HA 0.199 4.527 4.320 0.013 0.000 0.264 269 K C 0.790 177.231 176.600 -0.265 0.000 0.967 269 K CA -0.572 55.709 56.287 -0.010 0.000 0.844 269 K CB 2.650 35.139 32.500 -0.018 0.000 1.099 269 K HN -0.094 nan 8.250 nan 0.000 0.441 270 K N 2.002 122.023 120.400 -0.632 0.000 2.074 270 K HA -0.202 4.126 4.320 0.013 0.000 0.209 270 K C 0.858 177.184 176.600 -0.458 0.000 1.048 270 K CA 2.326 57.969 56.287 -1.072 0.000 0.926 270 K CB 0.143 32.190 32.500 -0.755 0.000 0.713 270 K HN 0.661 nan 8.250 nan 0.000 0.444 271 D N -0.207 120.044 120.400 -0.249 0.000 2.328 271 D HA 0.056 4.703 4.640 0.013 0.000 0.221 271 D C -0.009 176.243 176.300 -0.080 0.000 1.072 271 D CA 0.069 53.990 54.000 -0.132 0.000 0.850 271 D CB -0.206 40.537 40.800 -0.096 0.000 0.922 271 D HN 0.262 nan 8.370 nan 0.000 0.516 272 A N 0.797 123.578 122.820 -0.066 0.000 2.520 272 A HA 0.131 4.458 4.320 0.013 0.000 0.235 272 A C 0.540 178.127 177.584 0.006 0.000 1.065 272 A CA 0.056 52.090 52.037 -0.005 0.000 0.764 272 A CB 0.435 19.462 19.000 0.045 0.000 1.002 272 A HN 0.074 nan 8.150 nan 0.000 0.502 273 K N 0.454 120.846 120.400 -0.013 0.000 2.098 273 K HA 0.458 4.785 4.320 0.013 0.000 0.258 273 K C -0.914 175.677 176.600 -0.014 0.000 0.973 273 K CA -0.209 56.022 56.287 -0.094 0.000 0.898 273 K CB 1.264 33.684 32.500 -0.133 0.000 1.057 273 K HN 0.727 nan 8.250 nan 0.000 0.447 274 Y N -1.292 119.033 120.300 0.041 0.000 2.568 274 Y HA 0.539 5.097 4.550 0.013 0.000 0.327 274 Y C -0.453 175.478 175.900 0.052 0.000 1.163 274 Y CA -1.459 56.670 58.100 0.048 0.000 1.219 274 Y CB 0.865 39.341 38.460 0.026 0.000 1.308 274 Y HN 0.358 nan 8.280 nan 0.000 0.503 275 D N 0.494 121.079 120.400 0.308 0.000 2.620 275 D HA 0.205 4.853 4.640 0.013 0.000 0.252 275 D C -0.242 176.134 176.300 0.127 0.000 1.207 275 D CA -0.412 53.719 54.000 0.218 0.000 0.884 275 D CB 1.303 42.286 40.800 0.305 0.000 1.262 275 D HN 0.653 nan 8.370 nan 0.000 0.552 276 D N 2.610 123.104 120.400 0.157 0.000 2.182 276 D HA -0.154 4.494 4.640 0.013 0.000 0.201 276 D C 1.488 177.745 176.300 -0.072 0.000 0.986 276 D CA 0.934 54.959 54.000 0.042 0.000 0.847 276 D CB 0.349 41.191 40.800 0.070 0.000 0.942 276 D HN 0.522 nan 8.370 nan 0.000 0.467 277 K N 0.210 120.578 120.400 -0.054 0.000 2.218 277 K HA -0.159 4.169 4.320 0.013 0.000 0.205 277 K C 2.065 178.440 176.600 -0.375 0.000 1.046 277 K CA 0.370 56.603 56.287 -0.090 0.000 0.933 277 K CB -0.191 32.389 32.500 0.132 0.000 0.728 277 K HN 0.131 nan 8.250 nan 0.000 0.454 278 L N 1.406 122.138 121.223 -0.817 0.000 2.046 278 L HA -0.177 4.170 4.340 0.013 0.000 0.208 278 L C 1.908 178.537 176.870 -0.401 0.000 1.077 278 L CA 1.577 55.806 54.840 -1.019 0.000 0.747 278 L CB -0.242 41.236 42.059 -0.969 0.000 0.896 278 L HN 0.048 nan 8.230 nan 0.000 0.432 279 I N 0.160 120.568 120.570 -0.270 0.000 2.202 279 I HA -0.165 4.013 4.170 0.013 0.000 0.242 279 I C 2.729 178.775 176.117 -0.118 0.000 1.091 279 I CA 1.345 62.546 61.300 -0.165 0.000 1.368 279 I CB -2.107 35.810 38.000 -0.139 0.000 1.058 279 I HN 0.356 nan 8.210 nan 0.000 0.410 280 A N 0.619 123.373 122.820 -0.110 0.000 1.908 280 A HA -0.187 4.141 4.320 0.013 0.000 0.218 280 A C 2.213 179.759 177.584 -0.064 0.000 1.181 280 A CA 1.499 53.493 52.037 -0.072 0.000 0.627 280 A CB -0.441 18.529 19.000 -0.051 0.000 0.818 280 A HN 0.341 nan 8.150 nan 0.000 0.445 281 E N -0.135 120.023 120.200 -0.070 0.000 2.072 281 E HA -0.083 4.275 4.350 0.013 0.000 0.191 281 E C 2.356 178.948 176.600 -0.014 0.000 0.985 281 E CA 1.226 57.608 56.400 -0.030 0.000 0.801 281 E CB -0.676 29.034 29.700 0.017 0.000 0.750 281 E HN 0.560 nan 8.360 nan 0.000 0.452 282 A N 0.658 123.475 122.820 -0.006 0.000 1.933 282 A HA -0.152 4.176 4.320 0.013 0.000 0.218 282 A C 2.426 180.073 177.584 0.105 0.000 1.175 282 A CA 2.030 54.133 52.037 0.110 0.000 0.628 282 A CB -0.842 18.188 19.000 0.050 0.000 0.814 282 A HN 0.243 nan 8.150 nan 0.000 0.444 283 T N -0.109 114.449 114.554 0.007 0.000 2.788 283 T HA -0.126 4.232 4.350 0.013 0.000 0.268 283 T C 1.914 176.588 174.700 -0.043 0.000 1.044 283 T CA 1.736 63.825 62.100 -0.018 0.000 1.139 283 T CB -0.176 68.661 68.868 -0.052 0.000 0.867 283 T HN 0.548 nan 8.240 nan 0.000 0.454 284 K N 0.534 120.897 120.400 -0.062 0.000 2.057 284 K HA -0.057 4.271 4.320 0.013 0.000 0.207 284 K C 2.266 178.812 176.600 -0.089 0.000 1.049 284 K CA 0.937 57.167 56.287 -0.095 0.000 0.931 284 K CB -0.342 32.107 32.500 -0.085 0.000 0.714 284 K HN 0.155 nan 8.250 nan 0.000 0.440 285 V N 0.611 120.479 119.914 -0.076 0.000 2.358 285 V HA -0.220 3.908 4.120 0.013 0.000 0.246 285 V C 2.196 178.252 176.094 -0.063 0.000 1.047 285 V CA 1.437 63.648 62.300 -0.149 0.000 1.035 285 V CB -0.363 31.238 31.823 -0.368 0.000 0.658 285 V HN 0.083 nan 8.190 nan 0.000 0.452 286 V N -0.003 119.949 119.914 0.064 0.000 2.261 286 V HA -0.259 3.869 4.120 0.013 0.000 0.246 286 V C 2.382 178.487 176.094 0.018 0.000 1.047 286 V CA 2.005 64.362 62.300 0.095 0.000 1.015 286 V CB -0.578 31.297 31.823 0.088 0.000 0.642 286 V HN 0.427 nan 8.190 nan 0.000 0.446 287 L N -0.584 120.618 121.223 -0.035 0.000 2.042 287 L HA -0.247 4.101 4.340 0.013 0.000 0.210 287 L C 2.590 179.439 176.870 -0.035 0.000 1.076 287 L CA 1.952 56.753 54.840 -0.065 0.000 0.749 287 L CB -0.850 41.056 42.059 -0.256 0.000 0.893 287 L HN 0.341 nan 8.230 nan 0.000 0.432 288 K N 0.218 120.582 120.400 -0.061 0.000 2.009 288 K HA -0.168 4.160 4.320 0.013 0.000 0.210 288 K C 2.233 178.818 176.600 -0.026 0.000 1.049 288 K CA 1.556 57.813 56.287 -0.051 0.000 0.929 288 K CB -0.286 32.167 32.500 -0.079 0.000 0.714 288 K HN 0.273 nan 8.250 nan 0.000 0.440 289 A N 1.281 124.083 122.820 -0.029 0.000 1.986 289 A HA -0.109 4.219 4.320 0.013 0.000 0.220 289 A C 1.262 178.852 177.584 0.010 0.000 1.171 289 A CA 1.148 53.178 52.037 -0.012 0.000 0.640 289 A CB -0.478 18.525 19.000 0.006 0.000 0.811 289 A HN 0.141 nan 8.150 nan 0.000 0.451 290 L N 0.000 121.239 121.223 0.026 0.000 2.949 290 L HA 0.000 4.348 4.340 0.013 0.000 0.249 290 L CA 0.000 54.866 54.840 0.044 0.000 0.813 290 L CB 0.000 42.099 42.059 0.068 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502