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 1nov_1_B DATA FIRST_RESID 55 DATA SEQUENCE NMLKMSAPGL DFLKCAFASP DFSTDPGKGI PDKFQGLVLP KKHCLTQSIT DATA SEQUENCE FTPGKQTMLL VAPIPGIACL KAEANVGASX FSGVPLASVE FPGFDQLFGT DATA SEQUENCE SATDTAANVT AFRYASMAAG VYPTSNLMQF AGSIQVYKIP LKQVLNSYSQ DATA SEQUENCE TVTTNLAQNT IAIDGLEALD ALPNNNYSGS FIEGCYSQSV CNEPEFEFHP DATA SEQUENCE IMEGYASVPP ANVTNAQASM FTNLTFSXXX GARYTGLGDM DAIAILVTTP DATA SEQUENCE TGAVNTAVLK VWACVEYRPN PNSTLYEFAR ESPANDEYAL AAYRKIARDI DATA SEQUENCE PIAVACKDNX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXAVPP 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 55 N HA 0.000 nan 4.740 nan 0.000 0.220 55 N C 0.000 175.504 175.510 -0.009 0.000 1.280 55 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 55 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 56 M N 1.126 120.721 119.600 -0.008 0.000 2.911 56 M HA 0.874 5.354 4.480 0.000 0.000 0.381 56 M C 0.614 176.898 176.300 -0.026 0.000 1.287 56 M CA 0.195 55.485 55.300 -0.017 0.000 0.858 56 M CB -0.606 31.990 32.600 -0.007 0.000 1.385 56 M HN 1.633 nan 8.290 nan 0.000 0.504 57 L N 0.550 121.758 121.223 -0.025 0.000 2.385 57 L HA 0.855 5.195 4.340 0.000 0.000 0.285 57 L C 0.792 177.614 176.870 -0.078 0.000 1.125 57 L CA 0.060 54.882 54.840 -0.030 0.000 0.890 57 L CB -1.299 40.756 42.059 -0.006 0.000 1.251 57 L HN 0.904 nan 8.230 nan 0.000 0.445 58 K N 4.037 124.341 120.400 -0.159 0.000 2.994 58 K HA 0.680 5.000 4.320 0.000 0.000 0.231 58 K C 0.149 176.554 176.600 -0.324 0.000 1.174 58 K CA -0.072 56.055 56.287 -0.268 0.000 1.221 58 K CB -0.382 31.883 32.500 -0.391 0.000 1.166 58 K HN 0.877 nan 8.250 nan 0.000 0.453 59 M N 1.404 120.921 119.600 -0.138 0.000 2.444 59 M HA 0.264 4.744 4.480 0.000 0.000 0.319 59 M C 0.666 176.950 176.300 -0.026 0.000 1.183 59 M CA -0.830 54.448 55.300 -0.037 0.000 1.032 59 M CB 1.948 34.581 32.600 0.055 0.000 1.569 59 M HN 0.378 nan 8.290 nan 0.000 0.468 60 S N 1.085 116.788 115.700 0.006 0.000 2.572 60 S HA 0.311 4.781 4.470 0.000 0.000 0.279 60 S C 1.010 175.607 174.600 -0.005 0.000 1.341 60 S CA -0.319 57.877 58.200 -0.006 0.000 1.043 60 S CB 1.064 64.264 63.200 -0.000 0.000 0.887 60 S HN 0.783 nan 8.310 nan 0.000 0.516 61 A N 3.919 126.727 122.820 -0.019 0.000 1.884 61 A HA -0.068 4.252 4.320 0.000 0.000 0.219 61 A C 0.285 177.858 177.584 -0.019 0.000 1.197 61 A CA 1.775 53.798 52.037 -0.024 0.000 0.637 61 A CB -2.148 16.831 19.000 -0.034 0.000 0.827 61 A HN 0.824 nan 8.150 nan 0.000 0.450 62 P HA -0.127 nan 4.420 nan 0.000 0.218 62 P C 1.661 178.973 177.300 0.019 0.000 1.148 62 P CA 1.839 64.927 63.100 -0.020 0.000 0.822 62 P CB -0.479 31.193 31.700 -0.046 0.000 0.784 63 G N 0.531 109.349 108.800 0.031 0.000 2.402 63 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 63 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 63 G C 1.638 176.642 174.900 0.173 0.000 1.162 63 G CA 0.185 45.344 45.100 0.098 0.000 0.777 63 G HN 0.246 nan 8.290 nan 0.000 0.539 64 L N 0.209 121.487 121.223 0.092 0.000 2.027 64 L HA -0.043 4.297 4.340 0.000 0.000 0.206 64 L C 2.380 179.272 176.870 0.036 0.000 1.074 64 L CA 1.662 56.544 54.840 0.069 0.000 0.745 64 L CB -0.280 41.790 42.059 0.018 0.000 0.898 64 L HN 0.115 nan 8.230 nan 0.000 0.433 65 D N -0.360 120.041 120.400 0.002 0.000 2.149 65 D HA -0.265 4.375 4.640 0.000 0.000 0.198 65 D C 1.790 178.098 176.300 0.013 0.000 0.990 65 D CA 1.228 55.198 54.000 -0.050 0.000 0.839 65 D CB -0.249 40.517 40.800 -0.056 0.000 0.948 65 D HN 0.366 nan 8.370 nan 0.000 0.460 66 F N 0.987 120.888 119.950 -0.082 0.000 2.216 66 F HA -0.096 4.431 4.527 0.000 0.000 0.300 66 F C 1.724 177.501 175.800 -0.038 0.000 1.085 66 F CA 1.097 59.036 58.000 -0.101 0.000 1.326 66 F CB -0.260 38.648 39.000 -0.154 0.000 1.027 66 F HN -0.055 nan 8.300 nan 0.000 0.497 67 L N 0.008 121.154 121.223 -0.128 0.000 2.109 67 L HA -0.155 4.185 4.340 0.000 0.000 0.207 67 L C 2.400 179.295 176.870 0.042 0.000 1.086 67 L CA 1.248 56.054 54.840 -0.057 0.000 0.760 67 L CB -0.682 41.483 42.059 0.176 0.000 0.910 67 L HN 0.067 nan 8.230 nan 0.000 0.437 68 K N -0.699 119.709 120.400 0.013 0.000 2.097 68 K HA -0.165 4.155 4.320 0.000 0.000 0.205 68 K C 2.281 178.925 176.600 0.074 0.000 1.050 68 K CA 1.372 57.709 56.287 0.083 0.000 0.938 68 K CB -0.405 31.942 32.500 -0.255 0.000 0.718 68 K HN 0.339 nan 8.250 nan 0.000 0.442 69 C N 1.023 120.292 119.300 -0.051 0.000 2.453 69 C HA -0.038 4.422 4.460 0.000 0.000 0.277 69 C C 2.888 177.804 174.990 -0.124 0.000 1.262 69 C CA 1.277 60.261 59.018 -0.057 0.000 1.718 69 C CB -0.777 26.940 27.740 -0.038 0.000 2.031 69 C HN 0.527 nan 8.230 nan 0.000 0.480 70 A N -0.713 121.918 122.820 -0.316 0.000 1.873 70 A HA 0.067 4.387 4.320 0.000 0.000 0.215 70 A C 1.798 179.090 177.584 -0.488 0.000 1.186 70 A CA 1.740 53.486 52.037 -0.486 0.000 0.616 70 A CB -0.691 17.810 19.000 -0.832 0.000 0.823 70 A HN 0.585 nan 8.150 nan 0.000 0.442 71 F N -0.607 119.332 119.950 -0.019 0.000 2.243 71 F HA 0.413 4.940 4.527 0.000 0.000 0.287 71 F C 1.696 177.522 175.800 0.043 0.000 1.067 71 F CA 0.457 58.458 58.000 0.002 0.000 1.304 71 F CB -0.330 38.665 39.000 -0.008 0.000 1.087 71 F HN 0.122 nan 8.300 nan 0.000 0.513 72 A N -0.225 122.735 122.820 0.233 0.000 2.969 72 A HA 0.489 4.809 4.320 0.000 0.000 0.328 72 A C 0.983 178.588 177.584 0.035 0.000 1.355 72 A CA -0.213 51.882 52.037 0.097 0.000 1.018 72 A CB -0.401 18.647 19.000 0.080 0.000 1.159 72 A HN 0.175 nan 8.150 nan 0.000 0.505 73 S N 2.393 118.015 115.700 -0.129 0.000 2.345 73 S HA -0.064 4.406 4.470 0.000 0.000 0.220 73 S C -0.299 174.136 174.600 -0.275 0.000 1.031 73 S CA 1.818 59.858 58.200 -0.267 0.000 0.996 73 S CB -0.737 62.053 63.200 -0.682 0.000 0.882 73 S HN 0.730 nan 8.310 nan 0.000 0.445 74 P HA 0.024 nan 4.420 nan 0.000 0.233 74 P C -0.345 176.818 177.300 -0.228 0.000 1.167 74 P CA 0.894 63.866 63.100 -0.214 0.000 0.770 74 P CB -0.184 31.406 31.700 -0.184 0.000 0.837 75 D N -0.658 119.481 120.400 -0.434 0.000 2.325 75 D HA 0.094 4.734 4.640 0.000 0.000 0.234 75 D C 0.201 175.984 176.300 -0.860 0.000 1.122 75 D CA -0.009 53.614 54.000 -0.629 0.000 0.850 75 D CB -0.477 39.922 40.800 -0.668 0.000 0.921 75 D HN 0.159 nan 8.370 nan 0.000 0.513 76 F N -0.299 119.630 119.950 -0.035 0.000 2.654 76 F HA 0.305 4.832 4.527 0.000 0.000 0.334 76 F C 1.738 177.534 175.800 -0.006 0.000 1.078 76 F CA -1.286 56.703 58.000 -0.019 0.000 0.986 76 F CB 1.000 39.990 39.000 -0.017 0.000 1.362 76 F HN -0.355 nan 8.300 nan 0.000 0.498 77 S N -0.773 115.054 115.700 0.213 0.000 2.383 77 S HA 0.022 4.492 4.470 0.000 0.000 0.227 77 S C 0.241 174.905 174.600 0.108 0.000 1.026 77 S CA 1.285 59.553 58.200 0.114 0.000 0.981 77 S CB -0.166 63.085 63.200 0.085 0.000 0.818 77 S HN 0.645 nan 8.310 nan 0.000 0.472 78 T N 1.093 115.723 114.554 0.128 0.000 2.923 78 T HA 0.252 4.602 4.350 0.000 0.000 0.311 78 T C -1.431 173.336 174.700 0.112 0.000 1.183 78 T CA -0.899 61.259 62.100 0.096 0.000 1.020 78 T CB 1.914 70.810 68.868 0.048 0.000 1.165 78 T HN -0.065 nan 8.240 nan 0.000 0.482 79 D N 2.246 122.708 120.400 0.103 0.000 2.382 79 D HA 0.209 4.849 4.640 0.000 0.000 0.259 79 D C -1.344 174.960 176.300 0.007 0.000 1.224 79 D CA -1.697 52.354 54.000 0.086 0.000 0.894 79 D CB 1.126 41.977 40.800 0.084 0.000 1.127 79 D HN 0.050 nan 8.370 nan 0.000 0.487 80 P HA -0.133 nan 4.420 nan 0.000 0.222 80 P C 0.256 177.523 177.300 -0.054 0.000 1.155 80 P CA 1.662 64.696 63.100 -0.109 0.000 0.890 80 P CB -0.123 31.463 31.700 -0.191 0.000 0.790 81 G N 0.076 108.856 108.800 -0.032 0.000 2.296 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.263 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.263 81 G C -0.467 174.416 174.900 -0.027 0.000 0.887 81 G CA 0.214 45.302 45.100 -0.020 0.000 1.318 81 G HN 0.338 nan 8.290 nan 0.000 0.403 82 K N 0.596 120.984 120.400 -0.019 0.000 2.464 82 K HA 0.657 4.977 4.320 0.000 0.000 0.253 82 K C 1.061 177.631 176.600 -0.050 0.000 0.933 82 K CA -0.355 55.908 56.287 -0.038 0.000 0.801 82 K CB 1.886 34.361 32.500 -0.042 0.000 1.271 82 K HN 0.521 nan 8.250 nan 0.000 0.430 83 G N 1.263 110.008 108.800 -0.093 0.000 2.518 83 G HA2 0.124 4.084 3.960 0.000 0.000 0.284 83 G HA3 0.124 4.084 3.960 0.000 0.000 0.284 83 G C -0.137 174.548 174.900 -0.358 0.000 1.362 83 G CA -0.488 44.515 45.100 -0.162 0.000 1.065 83 G HN 0.440 nan 8.290 nan 0.000 0.561 84 I N 1.812 122.046 120.570 -0.560 0.000 2.587 84 I HA 0.133 4.303 4.170 0.000 0.000 0.284 84 I C -1.369 174.295 176.117 -0.755 0.000 1.134 84 I CA -1.431 59.220 61.300 -1.083 0.000 1.410 84 I CB 1.147 38.408 38.000 -1.231 0.000 1.392 84 I HN 0.200 nan 8.210 nan 0.000 0.545 85 P HA 0.051 nan 4.420 nan 0.000 0.225 85 P C -0.957 176.139 177.300 -0.340 0.000 1.768 85 P CA -0.166 62.675 63.100 -0.432 0.000 0.943 85 P CB -0.309 31.188 31.700 -0.338 0.000 1.936 86 D N -0.556 119.656 120.400 -0.314 0.000 2.506 86 D HA 0.166 4.806 4.640 0.000 0.000 0.254 86 D C 1.115 177.377 176.300 -0.063 0.000 1.089 86 D CA -0.876 53.021 54.000 -0.172 0.000 1.050 86 D CB 1.304 42.006 40.800 -0.164 0.000 1.221 86 D HN -0.184 nan 8.370 nan 0.000 0.589 87 K N -0.675 119.724 120.400 -0.003 0.000 2.077 87 K HA -0.189 4.131 4.320 0.000 0.000 0.213 87 K C 0.956 177.592 176.600 0.061 0.000 1.051 87 K CA 1.014 57.318 56.287 0.029 0.000 0.929 87 K CB -0.646 31.885 32.500 0.051 0.000 0.715 87 K HN 0.416 nan 8.250 nan 0.000 0.451 88 F N 2.427 122.371 119.950 -0.010 0.000 2.602 88 F HA -0.104 4.423 4.527 0.000 0.000 0.385 88 F C 0.634 176.432 175.800 -0.004 0.000 1.063 88 F CA 0.615 58.631 58.000 0.027 0.000 1.233 88 F CB 0.444 39.517 39.000 0.120 0.000 1.067 88 F HN 0.006 nan 8.300 nan 0.000 0.564 89 Q N 5.074 124.417 119.800 -0.763 0.000 2.115 89 Q HA 0.233 4.573 4.340 0.000 0.000 0.249 89 Q C 0.702 176.225 176.000 -0.794 0.000 0.830 89 Q CA -0.221 55.205 55.803 -0.628 0.000 1.104 89 Q CB 1.020 29.573 28.738 -0.308 0.000 1.207 89 Q HN 0.921 nan 8.270 nan 0.000 0.464 90 G N 0.687 108.534 108.800 -1.589 0.000 2.588 90 G HA2 0.284 4.244 3.960 0.000 0.000 0.278 90 G HA3 0.284 4.244 3.960 0.000 0.000 0.278 90 G C -0.536 174.159 174.900 -0.342 0.000 1.307 90 G CA -0.540 44.078 45.100 -0.802 0.000 1.016 90 G HN 0.171 nan 8.290 nan 0.000 0.503 91 L N -0.185 120.974 121.223 -0.107 0.000 2.410 91 L HA 0.479 4.819 4.340 0.000 0.000 0.273 91 L C -0.010 176.881 176.870 0.034 0.000 1.144 91 L CA 0.369 55.165 54.840 -0.073 0.000 0.863 91 L CB 1.096 43.080 42.059 -0.126 0.000 1.140 91 L HN 0.142 nan 8.230 nan 0.000 0.463 92 V N 5.389 125.323 119.914 0.034 0.000 2.962 92 V HA 0.451 4.571 4.120 0.000 0.000 0.313 92 V C -1.011 175.114 176.094 0.051 0.000 1.099 92 V CA -0.816 61.553 62.300 0.116 0.000 0.971 92 V CB 2.348 34.306 31.823 0.226 0.000 1.028 92 V HN 0.557 nan 8.190 nan 0.000 0.430 93 L N 7.173 128.456 121.223 0.100 0.000 2.356 93 L HA 0.596 4.936 4.340 0.000 0.000 0.264 93 L C -2.455 174.477 176.870 0.102 0.000 1.029 93 L CA -1.595 53.297 54.840 0.087 0.000 0.897 93 L CB 1.638 43.762 42.059 0.109 0.000 1.256 93 L HN 0.409 nan 8.230 nan 0.000 0.444 94 P HA 0.143 nan 4.420 nan 0.000 0.280 94 P C -1.079 176.176 177.300 -0.075 0.000 1.300 94 P CA -0.275 62.802 63.100 -0.039 0.000 0.785 94 P CB 0.842 32.513 31.700 -0.048 0.000 0.874 95 K N 3.843 124.173 120.400 -0.116 0.000 2.213 95 K HA 0.264 4.584 4.320 0.000 0.000 0.270 95 K C -0.112 176.274 176.600 -0.357 0.000 1.002 95 K CA -0.706 55.435 56.287 -0.243 0.000 0.868 95 K CB 0.957 33.295 32.500 -0.270 0.000 1.093 95 K HN 0.248 nan 8.250 nan 0.000 0.454 96 K N 3.852 124.082 120.400 -0.285 0.000 2.290 96 K HA 0.156 4.476 4.320 0.000 0.000 0.250 96 K C -0.918 175.549 176.600 -0.221 0.000 1.092 96 K CA -0.445 55.732 56.287 -0.184 0.000 1.006 96 K CB 0.388 32.852 32.500 -0.061 0.000 1.549 96 K HN 0.568 nan 8.250 nan 0.000 0.436 97 H N 0.185 119.098 119.070 -0.262 0.000 2.707 97 H HA 0.163 4.719 4.556 0.000 0.000 0.359 97 H C -0.219 174.833 175.328 -0.460 0.000 1.113 97 H CA -0.014 55.690 56.048 -0.574 0.000 1.422 97 H CB 0.875 29.812 29.762 -1.375 0.000 1.443 97 H HN 0.451 nan 8.280 nan 0.000 0.591 98 C N 4.586 123.783 119.300 -0.171 0.000 2.832 98 C HA 0.363 4.823 4.460 0.000 0.000 0.383 98 C C -1.508 173.601 174.990 0.200 0.000 1.046 98 C CA -0.879 58.164 59.018 0.043 0.000 1.242 98 C CB -0.479 27.256 27.740 -0.007 0.000 1.693 98 C HN 0.789 nan 8.230 nan 0.000 0.497 99 L N 6.262 127.672 121.223 0.311 0.000 2.280 99 L HA 0.711 5.051 4.340 0.000 0.000 0.287 99 L C -0.017 176.840 176.870 -0.022 0.000 1.023 99 L CA 0.598 55.543 54.840 0.175 0.000 0.819 99 L CB 1.587 43.696 42.059 0.083 0.000 1.212 99 L HN 0.786 nan 8.230 nan 0.000 0.420 100 T N 5.155 119.701 114.554 -0.014 0.000 2.821 100 T HA 0.413 4.763 4.350 0.000 0.000 0.307 100 T C -0.610 174.083 174.700 -0.011 0.000 1.034 100 T CA -0.262 61.815 62.100 -0.040 0.000 0.953 100 T CB 0.707 69.556 68.868 -0.032 0.000 0.968 100 T HN 0.682 nan 8.240 nan 0.000 0.462 101 Q N 1.804 121.598 119.800 -0.011 0.000 2.397 101 Q HA 0.531 4.871 4.340 0.000 0.000 0.275 101 Q C -1.109 174.889 176.000 -0.003 0.000 1.090 101 Q CA -0.679 55.118 55.803 -0.010 0.000 0.809 101 Q CB 1.814 30.535 28.738 -0.027 0.000 1.362 101 Q HN 0.467 nan 8.270 nan 0.000 0.431 102 S N 3.558 119.252 115.700 -0.010 0.000 2.411 102 S HA 0.456 4.926 4.470 0.000 0.000 0.294 102 S C -0.326 174.237 174.600 -0.062 0.000 1.115 102 S CA -0.392 57.803 58.200 -0.008 0.000 1.071 102 S CB 0.066 63.267 63.200 0.002 0.000 0.967 102 S HN 0.393 nan 8.310 nan 0.000 0.488 103 I N 3.029 123.534 120.570 -0.108 0.000 2.460 103 I HA 0.349 4.519 4.170 0.000 0.000 0.298 103 I C -0.092 175.815 176.117 -0.351 0.000 0.989 103 I CA -0.500 60.623 61.300 -0.296 0.000 1.173 103 I CB 2.101 39.791 38.000 -0.516 0.000 1.338 103 I HN 0.364 nan 8.210 nan 0.000 0.456 104 T N 5.827 120.167 114.554 -0.356 0.000 2.864 104 T HA 0.442 4.792 4.350 0.000 0.000 0.310 104 T C -0.404 174.132 174.700 -0.274 0.000 1.040 104 T CA -0.388 61.582 62.100 -0.216 0.000 0.977 104 T CB 0.175 68.992 68.868 -0.085 0.000 0.976 104 T HN 0.094 nan 8.240 nan 0.000 0.459 105 F N 2.149 122.104 119.950 0.008 0.000 2.467 105 F HA 0.220 4.747 4.527 0.000 0.000 0.362 105 F C 1.578 177.361 175.800 -0.029 0.000 1.090 105 F CA -0.609 57.387 58.000 -0.007 0.000 1.202 105 F CB 0.190 39.178 39.000 -0.021 0.000 1.113 105 F HN 0.326 nan 8.300 nan 0.000 0.541 106 T N 6.354 120.989 114.554 0.135 0.000 2.784 106 T HA 0.081 4.431 4.350 0.000 0.000 0.291 106 T C -2.214 172.524 174.700 0.064 0.000 0.942 106 T CA -0.951 61.191 62.100 0.071 0.000 1.161 106 T CB -0.133 68.767 68.868 0.054 0.000 0.885 106 T HN 0.280 nan 8.240 nan 0.000 0.534 107 P HA 0.213 nan 4.420 nan 0.000 0.267 107 P C 0.866 178.169 177.300 0.006 0.000 1.205 107 P CA 0.215 63.320 63.100 0.009 0.000 0.765 107 P CB 0.752 32.449 31.700 -0.006 0.000 0.828 108 G N 2.101 110.901 108.800 0.000 0.000 2.179 108 G HA2 -0.156 3.804 3.960 0.000 0.000 0.220 108 G HA3 -0.156 3.804 3.960 0.000 0.000 0.220 108 G C -0.058 174.843 174.900 0.000 0.000 0.990 108 G CA -0.225 44.872 45.100 -0.005 0.000 0.646 108 G HN 0.602 nan 8.290 nan 0.000 0.517 109 K N -0.250 120.161 120.400 0.019 0.000 2.509 109 K HA 0.534 4.854 4.320 0.000 0.000 0.266 109 K C -0.582 176.055 176.600 0.063 0.000 0.987 109 K CA -0.901 55.404 56.287 0.030 0.000 0.868 109 K CB 1.639 34.164 32.500 0.042 0.000 1.421 109 K HN 0.257 nan 8.250 nan 0.000 0.444 110 Q N 0.940 120.790 119.800 0.083 0.000 2.241 110 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 110 Q C -0.477 175.675 176.000 0.255 0.000 0.917 110 Q CA -0.707 55.188 55.803 0.153 0.000 0.919 110 Q CB 1.572 30.428 28.738 0.196 0.000 1.237 110 Q HN 0.616 nan 8.270 nan 0.000 0.434 111 T N -0.181 114.518 114.554 0.243 0.000 2.812 111 T HA 0.510 4.860 4.350 0.000 0.000 0.282 111 T C -0.226 174.584 174.700 0.184 0.000 0.990 111 T CA -0.890 61.367 62.100 0.262 0.000 0.960 111 T CB 0.776 69.831 68.868 0.311 0.000 0.948 111 T HN 0.391 nan 8.240 nan 0.000 0.438 112 M N 4.143 123.782 119.600 0.064 0.000 2.188 112 M HA 0.421 4.901 4.480 0.000 0.000 0.357 112 M C -0.868 175.395 176.300 -0.062 0.000 1.204 112 M CA -0.898 54.325 55.300 -0.128 0.000 1.095 112 M CB 0.930 33.194 32.600 -0.561 0.000 1.604 112 M HN 0.697 nan 8.290 nan 0.000 0.464 113 L N 5.660 126.861 121.223 -0.035 0.000 2.384 113 L HA 0.330 4.670 4.340 0.000 0.000 0.261 113 L C -0.749 176.077 176.870 -0.073 0.000 1.024 113 L CA -0.724 54.104 54.840 -0.020 0.000 0.899 113 L CB 1.241 43.331 42.059 0.052 0.000 1.243 113 L HN 0.463 nan 8.230 nan 0.000 0.449 114 L N 4.548 125.708 121.223 -0.104 0.000 2.312 114 L HA 0.273 4.613 4.340 0.000 0.000 0.287 114 L C -0.091 176.728 176.870 -0.085 0.000 1.091 114 L CA 0.052 54.821 54.840 -0.118 0.000 0.846 114 L CB 1.129 43.112 42.059 -0.127 0.000 1.219 114 L HN 0.198 nan 8.230 nan 0.000 0.439 115 V N 6.289 126.154 119.914 -0.082 0.000 2.338 115 V HA 0.563 4.683 4.120 0.000 0.000 0.255 115 V C 0.733 176.794 176.094 -0.055 0.000 1.082 115 V CA -0.015 62.250 62.300 -0.058 0.000 0.951 115 V CB -0.119 31.684 31.823 -0.034 0.000 1.102 115 V HN 0.896 nan 8.190 nan 0.000 0.489 116 A N 7.669 130.466 122.820 -0.038 0.000 2.340 116 A HA 0.846 5.166 4.320 0.000 0.000 0.331 116 A C -2.276 175.270 177.584 -0.063 0.000 1.140 116 A CA -1.999 50.014 52.037 -0.040 0.000 0.801 116 A CB 1.295 20.300 19.000 0.009 0.000 1.234 116 A HN 0.565 nan 8.150 nan 0.000 0.469 117 P HA 0.189 nan 4.420 nan 0.000 0.235 117 P C -0.932 176.241 177.300 -0.213 0.000 1.765 117 P CA 0.619 63.404 63.100 -0.525 0.000 1.034 117 P CB -0.537 30.660 31.700 -0.838 0.000 1.984 118 I N 2.670 123.248 120.570 0.014 0.000 2.355 118 I HA 0.219 4.389 4.170 0.000 0.000 0.288 118 I C -1.347 174.776 176.117 0.010 0.000 0.999 118 I CA -2.859 58.425 61.300 -0.027 0.000 1.163 118 I CB 1.821 39.837 38.000 0.027 0.000 1.316 118 I HN -0.100 nan 8.210 nan 0.000 0.454 119 P HA -0.291 nan 4.420 nan 0.000 0.217 119 P C 1.423 178.719 177.300 -0.008 0.000 0.937 119 P CA 2.157 65.151 63.100 -0.177 0.000 1.028 119 P CB 0.132 31.497 31.700 -0.559 0.000 0.735 120 G N -2.230 106.495 108.800 -0.125 0.000 2.494 120 G HA2 0.001 3.961 3.960 0.000 0.000 0.216 120 G HA3 0.001 3.961 3.960 0.000 0.000 0.216 120 G C 0.439 175.586 174.900 0.411 0.000 1.140 120 G CA 0.129 45.388 45.100 0.264 0.000 0.801 120 G HN 0.190 nan 8.290 nan 0.000 0.536 121 I N 1.145 121.856 120.570 0.234 0.000 2.441 121 I HA 0.404 4.574 4.170 0.000 0.000 0.287 121 I C 1.456 177.486 176.117 -0.145 0.000 1.049 121 I CA -0.262 61.097 61.300 0.100 0.000 1.381 121 I CB 1.771 39.873 38.000 0.169 0.000 1.409 121 I HN 0.052 nan 8.210 nan 0.000 0.523 122 A N 5.302 127.785 122.820 -0.562 0.000 1.840 122 A HA 0.043 4.364 4.320 0.000 0.000 0.214 122 A C 0.917 178.248 177.584 -0.422 0.000 1.198 122 A CA 1.509 52.878 52.037 -1.113 0.000 0.608 122 A CB -0.384 17.907 19.000 -1.181 0.000 0.839 122 A HN 0.869 nan 8.150 nan 0.000 0.443 123 C N -3.876 115.276 119.300 -0.246 0.000 3.332 123 C HA 0.771 5.231 4.460 0.000 0.000 0.329 123 C C -1.003 173.941 174.990 -0.076 0.000 1.434 123 C CA -1.404 57.541 59.018 -0.122 0.000 1.314 123 C CB 0.493 28.164 27.740 -0.115 0.000 1.664 123 C HN 0.400 nan 8.230 nan 0.000 0.457 124 L N 1.703 122.886 121.223 -0.067 0.000 2.341 124 L HA 0.670 5.010 4.340 0.000 0.000 0.278 124 L C -0.149 176.668 176.870 -0.090 0.000 1.005 124 L CA -0.278 54.510 54.840 -0.086 0.000 0.818 124 L CB 1.542 43.545 42.059 -0.094 0.000 1.259 124 L HN 0.833 nan 8.230 nan 0.000 0.418 125 K N 2.514 122.864 120.400 -0.084 0.000 2.259 125 K HA 0.927 5.247 4.320 0.000 0.000 0.249 125 K C -1.491 175.082 176.600 -0.045 0.000 0.942 125 K CA -0.501 55.754 56.287 -0.053 0.000 0.816 125 K CB 2.260 34.741 32.500 -0.030 0.000 1.155 125 K HN 0.715 nan 8.250 nan 0.000 0.428 126 A N 3.037 125.852 122.820 -0.008 0.000 2.577 126 A HA 0.403 4.723 4.320 0.000 0.000 0.297 126 A C -1.703 176.005 177.584 0.206 0.000 1.060 126 A CA -0.830 51.245 52.037 0.064 0.000 0.697 126 A CB 1.334 20.361 19.000 0.044 0.000 1.281 126 A HN 0.775 nan 8.150 nan 0.000 0.402 127 E N 0.131 120.466 120.200 0.224 0.000 2.244 127 E HA 0.756 5.106 4.350 0.000 0.000 0.266 127 E C -0.384 176.326 176.600 0.183 0.000 0.914 127 E CA -0.829 55.717 56.400 0.243 0.000 0.794 127 E CB 2.428 32.205 29.700 0.128 0.000 1.210 127 E HN 1.104 nan 8.360 nan 0.000 0.414 128 A N 2.387 125.246 122.820 0.065 0.000 2.594 128 A HA 0.404 4.724 4.320 0.000 0.000 0.295 128 A C -0.859 176.644 177.584 -0.134 0.000 1.071 128 A CA -0.940 50.987 52.037 -0.184 0.000 0.685 128 A CB 1.157 19.723 19.000 -0.724 0.000 1.285 128 A HN 0.579 nan 8.150 nan 0.000 0.405 129 N N 0.165 118.787 118.700 -0.130 0.000 2.416 129 N HA 0.171 4.911 4.740 0.000 0.000 0.246 129 N C 0.229 175.682 175.510 -0.095 0.000 1.260 129 N CA 0.061 53.060 53.050 -0.084 0.000 0.897 129 N CB 0.700 39.141 38.487 -0.076 0.000 1.110 129 N HN 0.431 nan 8.380 nan 0.000 0.439 130 V N 1.195 121.077 119.914 -0.053 0.000 2.644 130 V HA 0.078 4.198 4.120 0.000 0.000 0.305 130 V C 1.614 177.673 176.094 -0.057 0.000 1.053 130 V CA 1.309 63.585 62.300 -0.040 0.000 1.186 130 V CB 0.095 31.905 31.823 -0.021 0.000 0.895 130 V HN 1.032 nan 8.190 nan 0.000 0.490 131 G N 3.269 112.035 108.800 -0.056 0.000 2.205 131 G HA2 -0.164 3.796 3.960 0.000 0.000 0.261 131 G HA3 -0.164 3.796 3.960 0.000 0.000 0.261 131 G C 0.465 175.311 174.900 -0.089 0.000 0.980 131 G CA 0.377 45.444 45.100 -0.055 0.000 0.632 131 G HN 1.506 nan 8.290 nan 0.000 0.533 132 A N -0.083 122.646 122.820 -0.152 0.000 2.280 132 A HA 0.862 5.182 4.320 0.000 0.000 0.268 132 A C 0.952 178.371 177.584 -0.276 0.000 1.111 132 A CA 1.037 52.958 52.037 -0.192 0.000 0.814 132 A CB 0.641 19.511 19.000 -0.217 0.000 1.093 132 A HN 1.961 nan 8.150 nan 0.000 0.498 136 S N -0.423 115.100 115.700 -0.295 0.000 2.370 136 S HA 0.162 4.632 4.470 0.000 0.000 0.214 136 S C 1.949 176.203 174.600 -0.576 0.000 1.033 136 S CA 0.872 58.601 58.200 -0.786 0.000 0.941 136 S CB -0.386 62.594 63.200 -0.366 0.000 0.886 136 S HN 0.519 nan 8.310 nan 0.000 0.521 137 G N 1.251 109.880 108.800 -0.286 0.000 3.042 137 G HA2 0.357 4.317 3.960 0.000 0.000 0.212 137 G HA3 0.357 4.317 3.960 0.000 0.000 0.212 137 G C 0.129 174.945 174.900 -0.141 0.000 1.166 137 G CA -0.197 44.785 45.100 -0.198 0.000 0.767 137 G HN 0.405 nan 8.290 nan 0.000 0.546 138 V N 3.831 123.677 119.914 -0.114 0.000 2.421 138 V HA 0.166 4.286 4.120 0.000 0.000 0.271 138 V C -1.593 174.482 176.094 -0.031 0.000 1.031 138 V CA -1.638 60.648 62.300 -0.023 0.000 1.032 138 V CB 0.762 32.648 31.823 0.105 0.000 1.009 138 V HN 0.156 nan 8.190 nan 0.000 0.477 139 P HA 0.185 nan 4.420 nan 0.000 0.271 139 P C -0.738 176.510 177.300 -0.086 0.000 1.216 139 P CA -0.212 62.837 63.100 -0.085 0.000 0.776 139 P CB 1.057 32.702 31.700 -0.093 0.000 0.881 140 L N 2.472 123.616 121.223 -0.132 0.000 2.255 140 L HA 0.466 4.806 4.340 0.000 0.000 0.289 140 L C 0.885 177.617 176.870 -0.230 0.000 1.046 140 L CA -0.742 54.007 54.840 -0.152 0.000 0.816 140 L CB 0.936 42.906 42.059 -0.149 0.000 1.197 140 L HN 0.383 nan 8.230 nan 0.000 0.427 141 A N 2.598 125.309 122.820 -0.182 0.000 2.327 141 A HA 0.525 4.845 4.320 0.000 0.000 0.283 141 A C 0.435 177.901 177.584 -0.197 0.000 1.127 141 A CA -0.461 51.452 52.037 -0.206 0.000 0.810 141 A CB 0.644 19.567 19.000 -0.129 0.000 1.066 141 A HN 0.709 nan 8.150 nan 0.000 0.492 142 S N 1.195 116.763 115.700 -0.219 0.000 2.531 142 S HA 0.414 4.884 4.470 0.000 0.000 0.279 142 S C -0.331 174.234 174.600 -0.059 0.000 1.305 142 S CA -0.502 57.647 58.200 -0.084 0.000 1.058 142 S CB 0.743 64.002 63.200 0.098 0.000 0.899 142 S HN 0.739 nan 8.310 nan 0.000 0.493 143 V N 4.055 123.933 119.914 -0.061 0.000 2.275 143 V HA 0.285 4.405 4.120 0.000 0.000 0.272 143 V C 0.003 176.040 176.094 -0.095 0.000 1.028 143 V CA -0.673 61.579 62.300 -0.080 0.000 0.810 143 V CB 0.214 31.977 31.823 -0.099 0.000 1.043 143 V HN 0.941 nan 8.190 nan 0.000 0.453 144 E N 3.174 123.347 120.200 -0.046 0.000 2.390 144 E HA 0.331 4.681 4.350 0.000 0.000 0.261 144 E C -0.535 176.096 176.600 0.051 0.000 1.076 144 E CA -0.212 56.198 56.400 0.016 0.000 0.905 144 E CB 0.670 30.399 29.700 0.048 0.000 0.984 144 E HN 0.432 nan 8.360 nan 0.000 0.427 145 F N 2.568 122.585 119.950 0.111 0.000 2.410 145 F HA 0.197 4.724 4.527 0.000 0.000 0.334 145 F C -1.582 174.303 175.800 0.143 0.000 1.134 145 F CA -2.284 55.771 58.000 0.092 0.000 1.227 145 F CB 0.278 39.294 39.000 0.026 0.000 1.194 145 F HN 0.311 nan 8.300 nan 0.000 0.571 146 P HA 0.145 nan 4.420 nan 0.000 0.269 146 P C 0.064 177.505 177.300 0.234 0.000 1.215 146 P CA 0.247 63.489 63.100 0.235 0.000 0.780 146 P CB 0.664 32.465 31.700 0.167 0.000 0.898 147 G N 1.543 110.457 108.800 0.189 0.000 2.256 147 G HA2 -0.319 3.641 3.960 0.000 0.000 0.272 147 G HA3 -0.319 3.641 3.960 0.000 0.000 0.272 147 G C 0.218 175.229 174.900 0.186 0.000 1.076 147 G CA 0.133 45.322 45.100 0.148 0.000 0.882 147 G HN 0.498 nan 8.290 nan 0.000 0.497 148 F N 0.855 120.888 119.950 0.137 0.000 2.098 148 F HA 0.025 4.552 4.527 0.000 0.000 0.294 148 F C 2.185 178.074 175.800 0.148 0.000 1.107 148 F CA 2.064 60.187 58.000 0.206 0.000 1.234 148 F CB 0.061 39.187 39.000 0.211 0.000 1.002 148 F HN 0.217 nan 8.300 nan 0.000 0.472 149 D N -0.108 120.542 120.400 0.417 0.000 2.265 149 D HA -0.193 4.447 4.640 0.000 0.000 0.208 149 D C 1.771 178.115 176.300 0.073 0.000 0.977 149 D CA 1.107 55.264 54.000 0.262 0.000 0.871 149 D CB -0.355 40.565 40.800 0.199 0.000 0.925 149 D HN 0.438 nan 8.370 nan 0.000 0.485 150 Q N -0.432 119.374 119.800 0.009 0.000 2.403 150 Q HA 0.232 4.572 4.340 0.000 0.000 0.203 150 Q C 1.737 177.619 176.000 -0.197 0.000 0.932 150 Q CA 0.069 55.833 55.803 -0.065 0.000 0.945 150 Q CB 0.711 29.425 28.738 -0.040 0.000 1.045 150 Q HN 0.278 nan 8.270 nan 0.000 0.511 151 L N -2.340 118.663 121.223 -0.368 0.000 2.678 151 L HA 0.220 4.560 4.340 0.000 0.000 0.211 151 L C 0.173 176.503 176.870 -0.900 0.000 1.043 151 L CA 0.327 54.726 54.840 -0.735 0.000 0.881 151 L CB 0.533 41.924 42.059 -1.115 0.000 1.361 151 L HN 0.158 nan 8.230 nan 0.000 0.484 152 F N 0.701 120.418 119.950 -0.387 0.000 2.653 152 F HA 0.472 4.999 4.527 0.000 0.000 0.304 152 F C 1.263 177.006 175.800 -0.095 0.000 1.092 152 F CA 0.298 58.090 58.000 -0.345 0.000 1.279 152 F CB -0.104 38.457 39.000 -0.732 0.000 1.044 152 F HN 0.128 nan 8.300 nan 0.000 0.564 153 G N 0.775 109.609 108.800 0.057 0.000 2.855 153 G HA2 -0.288 3.672 3.960 0.000 0.000 0.352 153 G HA3 -0.288 3.672 3.960 0.000 0.000 0.352 153 G C 0.865 175.900 174.900 0.226 0.000 1.415 153 G CA -0.018 45.153 45.100 0.118 0.000 0.871 153 G HN 0.321 nan 8.290 nan 0.000 0.543 154 T N -1.743 112.911 114.554 0.167 0.000 2.698 154 T HA 0.245 4.595 4.350 0.000 0.000 0.260 154 T C 1.922 176.721 174.700 0.166 0.000 1.044 154 T CA 2.046 64.244 62.100 0.164 0.000 1.149 154 T CB -0.720 68.210 68.868 0.104 0.000 0.864 154 T HN 2.137 nan 8.240 nan 0.000 0.419 155 S N 1.014 116.794 115.700 0.134 0.000 2.669 155 S HA 0.699 5.169 4.470 0.000 0.000 0.270 155 S C 1.107 175.797 174.600 0.151 0.000 1.225 155 S CA -0.505 57.767 58.200 0.120 0.000 0.991 155 S CB 1.195 64.446 63.200 0.085 0.000 0.987 155 S HN 0.594 nan 8.310 nan 0.000 0.552 156 A N 0.111 123.011 122.820 0.133 0.000 2.302 156 A HA 0.273 4.593 4.320 0.000 0.000 0.219 156 A C 1.270 178.924 177.584 0.116 0.000 1.243 156 A CA 0.184 52.308 52.037 0.145 0.000 0.856 156 A CB -1.009 18.076 19.000 0.140 0.000 0.893 156 A HN 0.826 nan 8.150 nan 0.000 0.491 157 T N 0.273 114.884 114.554 0.096 0.000 3.069 157 T HA 0.082 4.432 4.350 0.000 0.000 0.252 157 T C 0.308 175.053 174.700 0.075 0.000 1.053 157 T CA 0.606 62.752 62.100 0.076 0.000 0.964 157 T CB 0.016 68.918 68.868 0.056 0.000 1.005 157 T HN 0.700 nan 8.240 nan 0.000 0.532 158 D N -0.545 119.909 120.400 0.090 0.000 2.692 158 D HA 0.110 4.750 4.640 0.000 0.000 0.290 158 D C 0.976 177.334 176.300 0.097 0.000 1.455 158 D CA -0.269 53.778 54.000 0.078 0.000 0.796 158 D CB -0.670 40.168 40.800 0.063 0.000 1.131 158 D HN -0.063 nan 8.370 nan 0.000 0.467 159 T N 0.221 114.853 114.554 0.130 0.000 2.746 159 T HA -0.024 4.326 4.350 0.000 0.000 0.267 159 T C 1.568 176.374 174.700 0.177 0.000 1.039 159 T CA 1.642 63.850 62.100 0.180 0.000 1.142 159 T CB -0.058 68.909 68.868 0.166 0.000 0.866 159 T HN 0.429 nan 8.240 nan 0.000 0.444 160 A N 0.439 123.336 122.820 0.128 0.000 2.734 160 A HA 0.713 5.033 4.320 0.000 0.000 0.279 160 A C 1.888 179.508 177.584 0.060 0.000 1.386 160 A CA 0.472 52.575 52.037 0.109 0.000 0.987 160 A CB -0.644 18.421 19.000 0.109 0.000 1.041 160 A HN 0.417 nan 8.150 nan 0.000 0.569 161 A N 0.407 123.248 122.820 0.034 0.000 1.903 161 A HA -0.047 4.273 4.320 0.000 0.000 0.213 161 A C 1.886 179.460 177.584 -0.017 0.000 1.185 161 A CA 1.296 53.337 52.037 0.008 0.000 0.628 161 A CB -0.194 18.807 19.000 0.003 0.000 0.830 161 A HN 0.563 nan 8.150 nan 0.000 0.446 162 N N -0.963 117.700 118.700 -0.062 0.000 2.482 162 N HA 0.120 4.860 4.740 0.000 0.000 0.179 162 N C -0.296 175.175 175.510 -0.065 0.000 1.039 162 N CA 0.612 53.613 53.050 -0.081 0.000 0.884 162 N CB 0.720 39.104 38.487 -0.171 0.000 1.113 162 N HN 0.213 nan 8.380 nan 0.000 0.440 163 V N 0.834 120.696 119.914 -0.087 0.000 2.604 163 V HA 0.241 4.361 4.120 0.000 0.000 0.305 163 V C 0.642 176.796 176.094 0.101 0.000 1.043 163 V CA -0.298 61.994 62.300 -0.013 0.000 0.888 163 V CB 2.247 33.966 31.823 -0.173 0.000 0.995 163 V HN 0.075 nan 8.190 nan 0.000 0.429 164 T N 2.337 116.971 114.554 0.133 0.000 3.033 164 T HA 0.442 4.792 4.350 0.000 0.000 0.248 164 T C 0.399 175.211 174.700 0.186 0.000 1.040 164 T CA 0.952 63.130 62.100 0.131 0.000 1.133 164 T CB 0.555 69.467 68.868 0.074 0.000 0.895 164 T HN 0.845 nan 8.240 nan 0.000 0.465 165 A N 1.078 124.040 122.820 0.238 0.000 2.566 165 A HA 0.790 5.110 4.320 0.000 0.000 0.292 165 A C -1.626 176.283 177.584 0.542 0.000 1.112 165 A CA -1.001 51.214 52.037 0.296 0.000 0.707 165 A CB 1.100 20.177 19.000 0.127 0.000 1.302 165 A HN 0.344 nan 8.150 nan 0.000 0.409 166 F N -0.724 119.466 119.950 0.400 0.000 2.692 166 F HA 0.948 5.475 4.527 0.000 0.000 0.320 166 F C -0.496 175.280 175.800 -0.040 0.000 1.123 166 F CA -0.903 57.237 58.000 0.232 0.000 0.961 166 F CB 1.637 40.758 39.000 0.201 0.000 1.383 166 F HN 0.864 nan 8.300 nan 0.000 0.483 167 R N 1.633 122.085 120.500 -0.080 0.000 2.633 167 R HA 0.318 4.658 4.340 0.000 0.000 0.256 167 R C -2.637 173.593 176.300 -0.116 0.000 1.131 167 R CA -0.654 55.260 56.100 -0.310 0.000 0.994 167 R CB 0.904 30.661 30.300 -0.904 0.000 1.261 167 R HN 0.857 nan 8.270 nan 0.000 0.446 168 Y N 1.920 122.217 120.300 -0.005 0.000 2.304 168 Y HA 0.433 4.983 4.550 0.000 0.000 0.328 168 Y C 1.095 177.074 175.900 0.132 0.000 1.123 168 Y CA 0.905 59.045 58.100 0.067 0.000 1.218 168 Y CB 2.082 40.612 38.460 0.117 0.000 1.207 168 Y HN 0.860 nan 8.280 nan 0.000 0.495 169 A N 1.961 124.891 122.820 0.184 0.000 2.035 169 A HA 0.289 4.609 4.320 0.000 0.000 0.208 169 A C 0.386 178.114 177.584 0.240 0.000 1.206 169 A CA 0.811 52.961 52.037 0.188 0.000 0.773 169 A CB 0.013 19.045 19.000 0.053 0.000 0.878 169 A HN 0.592 nan 8.150 nan 0.000 0.469 170 S N -1.708 114.127 115.700 0.225 0.000 2.565 170 S HA 0.752 5.222 4.470 0.000 0.000 0.269 170 S C -1.056 173.706 174.600 0.272 0.000 1.153 170 S CA -0.580 57.724 58.200 0.173 0.000 0.835 170 S CB 1.330 64.570 63.200 0.067 0.000 1.122 170 S HN 0.207 nan 8.310 nan 0.000 0.462 171 M N 1.571 121.291 119.600 0.200 0.000 2.284 171 M HA 0.666 5.146 4.480 0.000 0.000 0.281 171 M C -1.547 174.853 176.300 0.166 0.000 1.083 171 M CA -0.243 55.199 55.300 0.238 0.000 0.965 171 M CB 2.001 34.695 32.600 0.158 0.000 1.717 171 M HN 1.287 nan 8.290 nan 0.000 0.479 172 A N 2.681 125.669 122.820 0.280 0.000 2.606 172 A HA 1.032 5.352 4.320 0.000 0.000 0.293 172 A C -1.942 175.924 177.584 0.469 0.000 1.082 172 A CA -0.343 51.833 52.037 0.231 0.000 0.685 172 A CB 1.907 20.981 19.000 0.123 0.000 1.284 172 A HN 1.038 nan 8.150 nan 0.000 0.408 173 A N -0.462 122.546 122.820 0.314 0.000 2.594 173 A HA 0.938 5.258 4.320 0.000 0.000 0.295 173 A C -0.308 177.474 177.584 0.330 0.000 1.071 173 A CA -0.056 52.171 52.037 0.317 0.000 0.685 173 A CB 1.613 20.673 19.000 0.100 0.000 1.285 173 A HN 2.450 nan 8.150 nan 0.000 0.405 174 G N -0.423 108.562 108.800 0.307 0.000 2.746 174 G HA2 0.596 4.556 3.960 0.000 0.000 0.297 174 G HA3 0.596 4.556 3.960 0.000 0.000 0.297 174 G C -1.733 173.052 174.900 -0.192 0.000 1.426 174 G CA -0.417 44.759 45.100 0.127 0.000 0.989 174 G HN 1.140 nan 8.290 nan 0.000 0.520 175 V N 2.165 121.853 119.914 -0.376 0.000 2.350 175 V HA 0.354 4.474 4.120 0.000 0.000 0.285 175 V C -1.183 174.617 176.094 -0.490 0.000 1.014 175 V CA -0.740 61.409 62.300 -0.252 0.000 0.831 175 V CB 0.761 32.531 31.823 -0.090 0.000 1.000 175 V HN 0.644 nan 8.190 nan 0.000 0.433 176 Y N 5.808 126.134 120.300 0.044 0.000 2.593 176 Y HA 0.416 4.966 4.550 0.000 0.000 0.331 176 Y C -2.255 173.643 175.900 -0.002 0.000 0.986 176 Y CA -3.156 54.948 58.100 0.007 0.000 1.262 176 Y CB 0.858 39.340 38.460 0.037 0.000 1.098 176 Y HN 0.482 nan 8.280 nan 0.000 0.506 177 P HA -0.010 nan 4.420 nan 0.000 0.264 177 P C 0.571 177.945 177.300 0.124 0.000 1.193 177 P CA 0.358 63.444 63.100 -0.024 0.000 0.763 177 P CB 0.666 32.169 31.700 -0.329 0.000 0.810 178 T N -1.632 113.054 114.554 0.219 0.000 3.252 178 T HA 0.275 4.625 4.350 0.000 0.000 0.286 178 T C 0.353 175.166 174.700 0.189 0.000 1.013 178 T CA -0.316 61.887 62.100 0.172 0.000 0.914 178 T CB -0.350 68.606 68.868 0.146 0.000 1.131 178 T HN 0.130 nan 8.240 nan 0.000 0.529 179 S N 3.331 119.185 115.700 0.257 0.000 2.672 179 S HA 0.516 4.986 4.470 0.000 0.000 0.276 179 S C 0.337 175.068 174.600 0.220 0.000 1.207 179 S CA -0.984 57.371 58.200 0.259 0.000 1.002 179 S CB 0.783 64.209 63.200 0.376 0.000 0.998 179 S HN 0.755 nan 8.310 nan 0.000 0.542 180 N N 0.643 119.469 118.700 0.209 0.000 2.478 180 N HA 0.226 4.966 4.740 0.000 0.000 0.275 180 N C 0.211 175.899 175.510 0.297 0.000 1.221 180 N CA -0.730 52.435 53.050 0.191 0.000 0.979 180 N CB 0.556 39.121 38.487 0.130 0.000 1.202 180 N HN 0.477 nan 8.380 nan 0.000 0.564 181 L N -0.750 120.629 121.223 0.259 0.000 2.700 181 L HA 0.060 4.400 4.340 0.000 0.000 0.240 181 L C 1.664 178.658 176.870 0.207 0.000 1.162 181 L CA 0.584 55.631 54.840 0.345 0.000 0.874 181 L CB -0.397 41.803 42.059 0.235 0.000 1.001 181 L HN 0.572 nan 8.230 nan 0.000 0.447 182 M N -0.348 119.336 119.600 0.140 0.000 2.414 182 M HA 0.045 4.525 4.480 0.000 0.000 0.357 182 M C 0.815 177.119 176.300 0.008 0.000 1.059 182 M CA 0.270 55.594 55.300 0.040 0.000 0.959 182 M CB 0.484 33.108 32.600 0.041 0.000 1.522 182 M HN 0.285 nan 8.290 nan 0.000 0.551 183 Q N -0.466 119.365 119.800 0.051 0.000 2.123 183 Q HA 0.214 4.555 4.340 0.000 0.000 0.244 183 Q C 0.319 176.337 176.000 0.031 0.000 0.769 183 Q CA -0.457 55.363 55.803 0.028 0.000 0.938 183 Q CB -0.089 28.690 28.738 0.069 0.000 1.170 183 Q HN 0.408 nan 8.270 nan 0.000 0.469 184 F N 1.907 121.891 119.950 0.056 0.000 2.435 184 F HA 0.729 5.256 4.527 0.000 0.000 0.316 184 F C -0.141 175.673 175.800 0.024 0.000 1.220 184 F CA -0.288 57.746 58.000 0.058 0.000 1.241 184 F CB 0.725 39.859 39.000 0.224 0.000 1.234 184 F HN 0.049 nan 8.300 nan 0.000 0.569 185 A N 1.433 124.298 122.820 0.074 0.000 2.581 185 A HA 0.595 4.915 4.320 0.000 0.000 0.309 185 A C -0.417 177.201 177.584 0.057 0.000 1.022 185 A CA -0.153 51.858 52.037 -0.042 0.000 0.833 185 A CB 0.079 18.982 19.000 -0.162 0.000 1.208 185 A HN 2.630 nan 8.150 nan 0.000 0.388 186 G N 0.102 108.977 108.800 0.124 0.000 2.334 186 G HA2 0.655 4.615 3.960 0.000 0.000 0.315 186 G HA3 0.655 4.615 3.960 0.000 0.000 0.315 186 G C -0.361 174.639 174.900 0.166 0.000 1.284 186 G CA 0.367 45.521 45.100 0.090 0.000 0.985 186 G HN 2.618 nan 8.290 nan 0.000 0.504 187 S N -1.389 114.382 115.700 0.119 0.000 2.595 187 S HA 0.844 5.314 4.470 0.000 0.000 0.281 187 S C -0.820 173.841 174.600 0.102 0.000 1.117 187 S CA -0.881 57.383 58.200 0.106 0.000 0.873 187 S CB 2.207 65.432 63.200 0.041 0.000 1.108 187 S HN 1.056 nan 8.310 nan 0.000 0.477 188 I N 1.429 122.052 120.570 0.089 0.000 2.418 188 I HA 0.396 4.566 4.170 0.000 0.000 0.287 188 I C -0.771 175.431 176.117 0.143 0.000 1.008 188 I CA -0.441 60.925 61.300 0.109 0.000 1.104 188 I CB 1.956 40.026 38.000 0.117 0.000 1.264 188 I HN 0.645 nan 8.210 nan 0.000 0.438 189 Q N 5.041 124.931 119.800 0.150 0.000 2.353 189 Q HA 0.726 5.066 4.340 0.000 0.000 0.268 189 Q C -1.344 174.822 176.000 0.277 0.000 1.045 189 Q CA -0.726 55.187 55.803 0.183 0.000 0.811 189 Q CB 3.542 32.340 28.738 0.101 0.000 1.305 189 Q HN 0.385 nan 8.270 nan 0.000 0.447 190 V N 2.785 122.910 119.914 0.351 0.000 2.709 190 V HA 0.657 4.777 4.120 0.000 0.000 0.308 190 V C -1.262 175.039 176.094 0.344 0.000 1.062 190 V CA -0.846 61.623 62.300 0.281 0.000 0.901 190 V CB 1.017 32.928 31.823 0.146 0.000 1.003 190 V HN 0.780 nan 8.190 nan 0.000 0.425 191 Y N 1.686 122.009 120.300 0.038 0.000 2.705 191 Y HA 0.814 5.364 4.550 0.000 0.000 0.332 191 Y C -1.132 174.768 175.900 0.000 0.000 1.221 191 Y CA -1.883 56.230 58.100 0.021 0.000 1.059 191 Y CB 1.559 40.031 38.460 0.019 0.000 1.298 191 Y HN 0.476 nan 8.280 nan 0.000 0.459 192 K N 2.144 122.544 120.400 -0.000 0.000 2.324 192 K HA 0.676 4.996 4.320 0.000 0.000 0.253 192 K C -1.422 175.126 176.600 -0.087 0.000 0.932 192 K CA -0.679 55.535 56.287 -0.122 0.000 0.799 192 K CB 2.767 35.235 32.500 -0.054 0.000 1.154 192 K HN 0.661 nan 8.250 nan 0.000 0.425 193 I N 3.667 124.145 120.570 -0.154 0.000 2.412 193 I HA 0.257 4.427 4.170 0.000 0.000 0.296 193 I C -2.004 174.080 176.117 -0.056 0.000 0.987 193 I CA -2.340 58.909 61.300 -0.085 0.000 1.180 193 I CB 1.847 39.772 38.000 -0.125 0.000 1.340 193 I HN 0.353 nan 8.210 nan 0.000 0.455 194 P HA 0.258 nan 4.420 nan 0.000 0.219 194 P C -0.543 176.748 177.300 -0.015 0.000 1.847 194 P CA -0.201 62.886 63.100 -0.021 0.000 1.059 194 P CB 0.010 31.703 31.700 -0.011 0.000 1.900 195 L N 2.568 123.780 121.223 -0.017 0.000 2.453 195 L HA 0.269 4.609 4.340 0.000 0.000 0.272 195 L C 1.042 177.922 176.870 0.016 0.000 1.182 195 L CA 0.475 55.315 54.840 0.001 0.000 0.858 195 L CB 0.216 42.278 42.059 0.005 0.000 1.120 195 L HN 0.120 nan 8.230 nan 0.000 0.474 196 K N 3.262 123.677 120.400 0.025 0.000 2.498 196 K HA 0.315 4.636 4.320 0.000 0.000 0.254 196 K C -1.158 175.467 176.600 0.042 0.000 0.933 196 K CA -0.753 55.553 56.287 0.033 0.000 0.806 196 K CB 2.602 35.113 32.500 0.019 0.000 1.301 196 K HN 0.521 nan 8.250 nan 0.000 0.432 197 Q N 1.751 121.581 119.800 0.050 0.000 2.261 197 Q HA 0.459 4.799 4.340 0.000 0.000 0.252 197 Q C -0.869 175.150 176.000 0.031 0.000 0.915 197 Q CA -0.479 55.357 55.803 0.054 0.000 0.915 197 Q CB 1.244 30.026 28.738 0.073 0.000 1.204 197 Q HN 0.305 nan 8.270 nan 0.000 0.421 198 V N 3.268 123.204 119.914 0.036 0.000 3.078 198 V HA 0.359 4.479 4.120 0.000 0.000 0.311 198 V C -1.225 174.897 176.094 0.048 0.000 1.138 198 V CA -0.967 61.353 62.300 0.034 0.000 1.007 198 V CB 1.992 33.836 31.823 0.035 0.000 1.045 198 V HN 0.654 nan 8.190 nan 0.000 0.432 199 L N 3.512 124.763 121.223 0.046 0.000 2.321 199 L HA 0.556 4.896 4.340 0.000 0.000 0.272 199 L C -0.145 176.762 176.870 0.063 0.000 1.050 199 L CA 0.115 54.992 54.840 0.060 0.000 0.893 199 L CB 0.100 42.188 42.059 0.048 0.000 1.272 199 L HN 0.593 nan 8.230 nan 0.000 0.435 200 N N 1.815 120.566 118.700 0.087 0.000 2.515 200 N HA 0.276 5.016 4.740 0.000 0.000 0.279 200 N C -0.463 175.117 175.510 0.116 0.000 1.164 200 N CA -0.184 52.924 53.050 0.097 0.000 0.982 200 N CB 1.688 40.242 38.487 0.111 0.000 1.170 200 N HN 0.538 nan 8.380 nan 0.000 0.474 201 S N 0.650 116.409 115.700 0.099 0.000 2.593 201 S HA 0.714 5.184 4.470 0.000 0.000 0.297 201 S C -1.360 173.339 174.600 0.166 0.000 1.112 201 S CA -0.566 57.671 58.200 0.062 0.000 1.043 201 S CB 0.254 63.466 63.200 0.020 0.000 1.054 201 S HN 0.495 nan 8.310 nan 0.000 0.516 202 Y N -0.301 120.012 120.300 0.021 0.000 2.604 202 Y HA 0.669 5.219 4.550 0.000 0.000 0.331 202 Y C -1.150 174.760 175.900 0.016 0.000 1.158 202 Y CA -0.998 57.113 58.100 0.019 0.000 1.056 202 Y CB 0.561 39.033 38.460 0.020 0.000 1.330 202 Y HN 0.406 nan 8.280 nan 0.000 0.457 203 S N 2.929 118.734 115.700 0.176 0.000 2.451 203 S HA 0.453 4.923 4.470 0.000 0.000 0.301 203 S C -1.034 173.676 174.600 0.183 0.000 1.116 203 S CA -0.785 57.464 58.200 0.082 0.000 1.093 203 S CB 1.429 64.661 63.200 0.053 0.000 1.017 203 S HN 0.642 nan 8.310 nan 0.000 0.482 204 Q N 1.408 121.284 119.800 0.127 0.000 2.353 204 Q HA 0.423 4.763 4.340 0.000 0.000 0.268 204 Q C -1.189 174.857 176.000 0.076 0.000 1.045 204 Q CA -0.546 55.349 55.803 0.153 0.000 0.811 204 Q CB 1.633 30.499 28.738 0.213 0.000 1.305 204 Q HN 0.571 nan 8.270 nan 0.000 0.447 205 T N 2.357 116.949 114.554 0.064 0.000 2.744 205 T HA 0.349 4.699 4.350 0.000 0.000 0.291 205 T C 0.350 175.071 174.700 0.035 0.000 0.957 205 T CA -0.426 61.698 62.100 0.040 0.000 1.002 205 T CB 1.175 70.063 68.868 0.033 0.000 0.919 205 T HN 0.311 nan 8.240 nan 0.000 0.468 206 V N 2.954 122.884 119.914 0.027 0.000 6.448 206 V HA 0.570 4.690 4.120 0.000 0.000 0.273 206 V C 1.293 177.397 176.094 0.017 0.000 1.610 206 V CA -0.161 62.153 62.300 0.022 0.000 0.593 206 V CB 0.645 32.479 31.823 0.019 0.000 1.480 206 V HN 1.119 nan 8.190 nan 0.000 0.367 207 T N -1.366 113.193 114.554 0.009 0.000 4.668 207 T HA 0.033 4.383 4.350 0.000 0.000 0.291 207 T C -0.055 174.649 174.700 0.006 0.000 1.594 207 T CA 0.652 62.756 62.100 0.007 0.000 2.461 207 T CB -0.577 68.295 68.868 0.007 0.000 0.697 207 T HN 1.525 nan 8.240 nan 0.000 0.430 208 T N 0.878 115.438 114.554 0.010 0.000 3.199 208 T HA 0.203 4.553 4.350 0.000 0.000 0.417 208 T C -2.517 172.189 174.700 0.011 0.000 1.608 208 T CA -0.847 61.258 62.100 0.009 0.000 1.018 208 T CB -0.198 68.674 68.868 0.006 0.000 1.671 208 T HN 0.321 nan 8.240 nan 0.000 0.464 209 N N 2.438 121.144 118.700 0.010 0.000 2.426 209 N HA 0.569 5.309 4.740 0.000 0.000 0.275 209 N C -0.335 175.176 175.510 0.001 0.000 1.019 209 N CA -0.539 52.518 53.050 0.011 0.000 0.941 209 N CB 1.498 39.993 38.487 0.013 0.000 1.123 209 N HN 0.595 nan 8.380 nan 0.000 0.486 210 L N 1.008 122.230 121.223 -0.002 0.000 2.331 210 L HA 0.622 4.962 4.340 0.000 0.000 0.275 210 L C 0.452 177.287 176.870 -0.059 0.000 1.022 210 L CA -1.168 53.657 54.840 -0.026 0.000 0.812 210 L CB 1.542 43.586 42.059 -0.025 0.000 1.257 210 L HN 0.389 nan 8.230 nan 0.000 0.435 211 A N 2.895 125.668 122.820 -0.078 0.000 2.294 211 A HA 0.532 4.852 4.320 0.000 0.000 0.316 211 A C -0.363 177.105 177.584 -0.194 0.000 1.359 211 A CA -0.533 51.435 52.037 -0.114 0.000 0.956 211 A CB 0.351 19.308 19.000 -0.072 0.000 1.155 211 A HN 0.667 nan 8.150 nan 0.000 0.544 212 Q N 1.498 121.067 119.800 -0.385 0.000 2.297 212 Q HA 0.487 4.827 4.340 0.000 0.000 0.269 212 Q C -0.745 174.913 176.000 -0.571 0.000 1.051 212 Q CA -0.717 54.749 55.803 -0.563 0.000 0.869 212 Q CB 1.867 30.035 28.738 -0.950 0.000 1.346 212 Q HN 0.835 nan 8.270 nan 0.000 0.457 213 N N -0.089 118.412 118.700 -0.333 0.000 2.469 213 N HA 0.615 5.355 4.740 0.000 0.000 0.286 213 N C -1.031 174.537 175.510 0.097 0.000 1.275 213 N CA -0.425 52.570 53.050 -0.090 0.000 0.790 213 N CB 2.162 40.644 38.487 -0.009 0.000 1.446 213 N HN 0.358 nan 8.380 nan 0.000 0.501 214 T N 0.630 115.295 114.554 0.186 0.000 3.041 214 T HA 0.303 4.653 4.350 0.000 0.000 0.321 214 T C -0.559 174.251 174.700 0.184 0.000 1.184 214 T CA -0.530 61.712 62.100 0.238 0.000 1.050 214 T CB 1.556 70.596 68.868 0.288 0.000 1.159 214 T HN 0.244 nan 8.240 nan 0.000 0.469 215 I N 3.127 123.827 120.570 0.218 0.000 2.379 215 I HA 0.558 4.728 4.170 0.000 0.000 0.290 215 I C 0.616 176.793 176.117 0.099 0.000 1.063 215 I CA -0.009 61.385 61.300 0.156 0.000 1.351 215 I CB 0.145 38.244 38.000 0.165 0.000 1.410 215 I HN 0.825 nan 8.210 nan 0.000 0.505 216 A N 7.997 130.856 122.820 0.065 0.000 2.437 216 A HA 0.870 5.190 4.320 0.000 0.000 0.292 216 A C -0.622 176.973 177.584 0.019 0.000 1.173 216 A CA -0.622 51.436 52.037 0.035 0.000 0.785 216 A CB 1.659 20.691 19.000 0.055 0.000 1.351 216 A HN 0.544 nan 8.150 nan 0.000 0.431 217 I N 1.213 121.789 120.570 0.010 0.000 2.436 217 I HA 0.268 4.438 4.170 0.000 0.000 0.289 217 I C -1.190 174.945 176.117 0.030 0.000 1.010 217 I CA -0.669 60.643 61.300 0.021 0.000 1.098 217 I CB 1.914 39.919 38.000 0.009 0.000 1.266 217 I HN 0.530 nan 8.210 nan 0.000 0.434 218 D N 3.913 124.330 120.400 0.028 0.000 2.264 218 D HA 0.474 5.114 4.640 0.000 0.000 0.249 218 D C 0.978 177.283 176.300 0.008 0.000 1.070 218 D CA 0.628 54.640 54.000 0.020 0.000 0.912 218 D CB 1.639 42.449 40.800 0.016 0.000 1.193 218 D HN 0.859 nan 8.370 nan 0.000 0.427 219 G N 0.730 109.524 108.800 -0.009 0.000 2.176 219 G HA2 -0.265 3.695 3.960 0.000 0.000 0.232 219 G HA3 -0.265 3.695 3.960 0.000 0.000 0.232 219 G C 1.083 175.951 174.900 -0.053 0.000 0.986 219 G CA 0.098 45.179 45.100 -0.032 0.000 0.643 219 G HN 0.484 nan 8.290 nan 0.000 0.522 220 L N 0.134 121.342 121.223 -0.024 0.000 2.353 220 L HA 0.020 4.360 4.340 0.000 0.000 0.220 220 L C 2.562 179.283 176.870 -0.248 0.000 1.133 220 L CA 1.573 56.421 54.840 0.014 0.000 0.798 220 L CB -0.224 41.957 42.059 0.204 0.000 0.922 220 L HN 0.305 nan 8.230 nan 0.000 0.445 221 E N 0.309 120.202 120.200 -0.512 0.000 2.204 221 E HA -0.177 4.173 4.350 0.000 0.000 0.195 221 E C 2.206 178.508 176.600 -0.496 0.000 0.990 221 E CA 1.087 56.907 56.400 -0.967 0.000 0.821 221 E CB -0.183 29.183 29.700 -0.556 0.000 0.750 221 E HN 0.453 nan 8.360 nan 0.000 0.477 222 A N 0.370 123.068 122.820 -0.203 0.000 2.172 222 A HA -0.089 4.231 4.320 0.000 0.000 0.216 222 A C 1.853 179.507 177.584 0.117 0.000 1.154 222 A CA 0.494 52.525 52.037 -0.010 0.000 0.701 222 A CB -0.348 18.688 19.000 0.060 0.000 0.789 222 A HN 0.227 nan 8.150 nan 0.000 0.465 223 L N -0.806 120.446 121.223 0.050 0.000 2.549 223 L HA -0.045 4.295 4.340 0.000 0.000 0.230 223 L C 0.285 177.348 176.870 0.322 0.000 1.162 223 L CA 1.421 56.366 54.840 0.174 0.000 0.834 223 L CB -0.064 42.127 42.059 0.220 0.000 0.947 223 L HN 0.211 nan 8.230 nan 0.000 0.452 224 D N -0.611 119.924 120.400 0.226 0.000 2.535 224 D HA 0.434 5.074 4.640 0.000 0.000 0.229 224 D C -0.304 176.056 176.300 0.101 0.000 1.238 224 D CA 0.346 54.493 54.000 0.245 0.000 0.824 224 D CB 0.739 41.693 40.800 0.257 0.000 1.045 224 D HN 0.147 nan 8.370 nan 0.000 0.500 225 A N 0.819 123.665 122.820 0.043 0.000 2.442 225 A HA 0.459 4.779 4.320 0.000 0.000 0.284 225 A C -0.881 176.538 177.584 -0.275 0.000 1.058 225 A CA -0.533 51.461 52.037 -0.071 0.000 0.738 225 A CB 0.886 19.855 19.000 -0.052 0.000 1.242 225 A HN 0.092 nan 8.150 nan 0.000 0.421 226 L N 5.152 126.173 121.223 -0.337 0.000 2.325 226 L HA 0.323 4.663 4.340 0.000 0.000 0.284 226 L C -1.542 175.124 176.870 -0.341 0.000 1.089 226 L CA -1.259 53.245 54.840 -0.560 0.000 0.836 226 L CB 0.999 42.844 42.059 -0.357 0.000 1.184 226 L HN 0.609 nan 8.230 nan 0.000 0.444 227 P HA 0.133 nan 4.420 nan 0.000 0.276 227 P C 0.092 177.335 177.300 -0.095 0.000 1.261 227 P CA -0.566 62.455 63.100 -0.132 0.000 0.800 227 P CB 0.687 32.361 31.700 -0.043 0.000 1.066 228 N N 0.617 119.287 118.700 -0.049 0.000 2.289 228 N HA -0.117 4.623 4.740 0.000 0.000 0.184 228 N C 0.192 175.698 175.510 -0.007 0.000 1.016 228 N CA 0.786 53.817 53.050 -0.031 0.000 0.872 228 N CB -0.950 37.524 38.487 -0.021 0.000 0.973 228 N HN 0.299 nan 8.380 nan 0.000 0.433 229 N N 2.266 120.973 118.700 0.012 0.000 3.103 229 N HA 0.022 4.762 4.740 0.000 0.000 0.305 229 N C -0.511 175.043 175.510 0.073 0.000 1.232 229 N CA 0.107 53.182 53.050 0.041 0.000 1.190 229 N CB -0.431 38.087 38.487 0.052 0.000 1.461 229 N HN 0.524 nan 8.380 nan 0.000 0.538 230 N N -0.387 118.349 118.700 0.061 0.000 2.525 230 N HA 0.165 4.905 4.740 0.000 0.000 0.270 230 N C -1.591 173.996 175.510 0.129 0.000 1.321 230 N CA -0.776 52.338 53.050 0.106 0.000 0.797 230 N CB 0.916 39.429 38.487 0.045 0.000 1.529 230 N HN 0.090 nan 8.380 nan 0.000 0.491 231 Y N -0.115 120.209 120.300 0.041 0.000 2.335 231 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 231 Y C -0.981 174.934 175.900 0.024 0.000 0.977 231 Y CA -0.525 57.590 58.100 0.025 0.000 1.114 231 Y CB 1.461 39.935 38.460 0.023 0.000 1.182 231 Y HN 0.617 nan 8.280 nan 0.000 0.463 232 S N 4.366 119.724 115.700 -0.571 0.000 2.647 232 S HA 0.855 5.325 4.470 0.000 0.000 0.300 232 S C -0.538 173.654 174.600 -0.681 0.000 1.129 232 S CA -0.017 57.906 58.200 -0.463 0.000 1.029 232 S CB 0.667 63.744 63.200 -0.206 0.000 1.007 232 S HN 1.212 nan 8.310 nan 0.000 0.484 233 G N 1.700 110.136 108.800 -0.608 0.000 2.727 233 G HA2 0.600 4.560 3.960 0.000 0.000 0.289 233 G HA3 0.600 4.560 3.960 0.000 0.000 0.289 233 G C -0.631 174.207 174.900 -0.104 0.000 1.418 233 G CA -0.486 44.384 45.100 -0.382 0.000 0.818 233 G HN 0.942 nan 8.290 nan 0.000 0.486 234 S N -0.865 114.825 115.700 -0.017 0.000 2.603 234 S HA 0.307 4.777 4.470 0.000 0.000 0.268 234 S C 1.128 175.779 174.600 0.084 0.000 1.317 234 S CA -0.199 58.049 58.200 0.081 0.000 1.012 234 S CB 1.018 64.291 63.200 0.123 0.000 0.926 234 S HN 0.865 nan 8.310 nan 0.000 0.539 235 F N 1.918 121.892 119.950 0.040 0.000 2.161 235 F HA -0.008 4.519 4.527 0.000 0.000 0.300 235 F C 1.521 177.274 175.800 -0.077 0.000 1.089 235 F CA 1.346 59.347 58.000 0.002 0.000 1.282 235 F CB -0.188 38.852 39.000 0.068 0.000 1.010 235 F HN 0.652 nan 8.300 nan 0.000 0.485 236 I N 0.675 121.079 120.570 -0.278 0.000 3.609 236 I HA 0.003 4.173 4.170 0.000 0.000 0.305 236 I C -0.520 175.385 176.117 -0.354 0.000 1.239 236 I CA 0.621 61.622 61.300 -0.497 0.000 1.191 236 I CB -0.688 36.742 38.000 -0.950 0.000 1.020 236 I HN 0.159 nan 8.210 nan 0.000 0.471 237 E N 0.620 120.656 120.200 -0.272 0.000 3.626 237 E HA 0.261 4.611 4.350 0.000 0.000 0.245 237 E C 0.363 176.879 176.600 -0.140 0.000 1.236 237 E CA -0.438 55.878 56.400 -0.139 0.000 1.072 237 E CB 0.673 30.353 29.700 -0.033 0.000 1.309 237 E HN 0.394 nan 8.360 nan 0.000 0.400 238 G N 0.832 109.471 108.800 -0.269 0.000 2.670 238 G HA2 0.035 3.995 3.960 0.000 0.000 0.233 238 G HA3 0.035 3.995 3.960 0.000 0.000 0.233 238 G C 0.791 175.570 174.900 -0.201 0.000 1.251 238 G CA -0.293 44.630 45.100 -0.295 0.000 0.849 238 G HN 0.568 nan 8.290 nan 0.000 0.588 239 C N -0.892 118.287 119.300 -0.202 0.000 2.517 239 C HA 0.856 5.316 4.460 0.000 0.000 0.357 239 C C -0.299 174.601 174.990 -0.150 0.000 1.485 239 C CA -1.505 57.350 59.018 -0.272 0.000 2.148 239 C CB 0.655 28.228 27.740 -0.278 0.000 2.019 239 C HN 0.890 nan 8.230 nan 0.000 0.576 240 Y N 0.869 121.008 120.300 -0.268 0.000 2.262 240 Y HA 0.502 5.052 4.550 0.000 0.000 0.317 240 Y C -0.534 175.295 175.900 -0.118 0.000 1.230 240 Y CA 0.075 58.096 58.100 -0.132 0.000 1.166 240 Y CB 0.752 39.154 38.460 -0.098 0.000 1.254 240 Y HN 1.235 nan 8.280 nan 0.000 0.405 241 S N 4.067 119.358 115.700 -0.681 0.000 2.618 241 S HA 0.959 5.429 4.470 0.000 0.000 0.277 241 S C -1.671 172.628 174.600 -0.501 0.000 1.138 241 S CA -0.986 56.912 58.200 -0.503 0.000 0.844 241 S CB 2.753 65.805 63.200 -0.247 0.000 1.127 241 S HN 0.504 nan 8.310 nan 0.000 0.474 242 Q N 0.299 119.926 119.800 -0.288 0.000 2.340 242 Q HA 0.738 5.078 4.340 0.000 0.000 0.276 242 Q C -0.911 175.048 176.000 -0.069 0.000 1.048 242 Q CA -0.789 54.917 55.803 -0.161 0.000 0.832 242 Q CB 1.620 30.277 28.738 -0.134 0.000 1.373 242 Q HN 0.856 nan 8.270 nan 0.000 0.409 243 S N 0.087 115.764 115.700 -0.037 0.000 2.718 243 S HA 0.932 5.402 4.470 0.000 0.000 0.300 243 S C -0.258 174.336 174.600 -0.009 0.000 1.117 243 S CA -0.612 57.574 58.200 -0.023 0.000 1.002 243 S CB 1.245 64.427 63.200 -0.030 0.000 1.092 243 S HN 0.456 nan 8.310 nan 0.000 0.542 244 V N -0.240 119.670 119.914 -0.006 0.000 3.158 244 V HA 0.454 4.574 4.120 0.000 0.000 0.315 244 V C 0.438 176.567 176.094 0.059 0.000 1.148 244 V CA -1.150 61.161 62.300 0.019 0.000 1.042 244 V CB 1.720 33.475 31.823 -0.112 0.000 1.101 244 V HN 1.237 nan 8.190 nan 0.000 0.448 245 C N 1.533 120.918 119.300 0.142 0.000 2.611 245 C HA 0.015 4.475 4.460 0.000 0.000 0.416 245 C C 1.961 176.903 174.990 -0.081 0.000 1.366 245 C CA 0.109 59.102 59.018 -0.042 0.000 1.761 245 C CB -0.696 26.844 27.740 -0.334 0.000 2.619 245 C HN 0.916 nan 8.230 nan 0.000 0.606 246 N N 2.074 120.709 118.700 -0.108 0.000 2.467 246 N HA 0.102 4.842 4.740 0.000 0.000 0.184 246 N C 0.294 175.753 175.510 -0.084 0.000 1.106 246 N CA 0.735 53.740 53.050 -0.075 0.000 0.892 246 N CB 0.247 38.700 38.487 -0.057 0.000 0.969 246 N HN 0.786 nan 8.380 nan 0.000 0.454 247 E N -1.965 118.149 120.200 -0.144 0.000 2.460 247 E HA 0.263 4.613 4.350 0.000 0.000 0.277 247 E C -1.930 174.586 176.600 -0.141 0.000 1.010 247 E CA -1.403 54.924 56.400 -0.120 0.000 0.838 247 E CB 1.576 31.214 29.700 -0.103 0.000 1.448 247 E HN -0.194 nan 8.360 nan 0.000 0.462 248 P HA -0.108 nan 4.420 nan 0.000 0.214 248 P C -0.446 176.823 177.300 -0.051 0.000 1.163 248 P CA 1.311 64.387 63.100 -0.041 0.000 0.883 248 P CB 0.308 32.000 31.700 -0.013 0.000 0.788 249 E N -1.211 118.948 120.200 -0.069 0.000 2.235 249 E HA 0.304 4.654 4.350 0.000 0.000 0.265 249 E C -0.716 175.813 176.600 -0.119 0.000 0.940 249 E CA -0.778 55.611 56.400 -0.018 0.000 0.819 249 E CB 0.746 30.462 29.700 0.026 0.000 1.206 249 E HN -0.010 nan 8.360 nan 0.000 0.409 250 F N 1.510 121.389 119.950 -0.118 0.000 2.499 250 F HA 0.181 4.708 4.527 0.000 0.000 0.353 250 F C 0.961 176.573 175.800 -0.313 0.000 1.196 250 F CA -0.144 57.728 58.000 -0.214 0.000 1.244 250 F CB 0.337 39.183 39.000 -0.256 0.000 1.577 250 F HN 0.066 nan 8.300 nan 0.000 0.614 251 E N 1.563 121.668 120.200 -0.158 0.000 2.277 251 E HA 0.288 4.638 4.350 0.000 0.000 0.274 251 E C -0.619 175.770 176.600 -0.352 0.000 1.022 251 E CA -0.862 55.435 56.400 -0.171 0.000 0.853 251 E CB 1.287 30.977 29.700 -0.017 0.000 1.086 251 E HN 0.201 nan 8.360 nan 0.000 0.397 252 F N 1.699 121.512 119.950 -0.228 0.000 2.471 252 F HA 0.085 4.612 4.527 0.000 0.000 0.353 252 F C 0.655 176.387 175.800 -0.114 0.000 1.113 252 F CA 0.357 58.190 58.000 -0.278 0.000 1.262 252 F CB 0.460 39.292 39.000 -0.280 0.000 1.146 252 F HN 0.353 nan 8.300 nan 0.000 0.578 253 H N 2.738 121.600 119.070 -0.346 0.000 2.495 253 H HA 0.350 4.906 4.556 0.000 0.000 0.348 253 H C -2.333 172.803 175.328 -0.320 0.000 1.113 253 H CA -2.634 53.121 56.048 -0.489 0.000 1.195 253 H CB 1.422 30.580 29.762 -1.008 0.000 1.521 253 H HN 0.253 nan 8.280 nan 0.000 0.509 254 P HA 0.155 nan 4.420 nan 0.000 0.274 254 P C -0.095 177.323 177.300 0.197 0.000 1.237 254 P CA -0.260 62.894 63.100 0.090 0.000 0.793 254 P CB 1.528 33.258 31.700 0.051 0.000 0.977 255 I N 2.701 123.415 120.570 0.241 0.000 2.301 255 I HA 0.183 4.353 4.170 0.000 0.000 0.292 255 I C 1.123 177.320 176.117 0.133 0.000 1.046 255 I CA -0.569 60.880 61.300 0.249 0.000 1.282 255 I CB 0.349 38.519 38.000 0.283 0.000 1.409 255 I HN 0.242 nan 8.210 nan 0.000 0.484 256 M N 5.952 125.589 119.600 0.063 0.000 2.248 256 M HA 0.134 4.614 4.480 0.000 0.000 0.337 256 M C -0.124 176.278 176.300 0.169 0.000 1.121 256 M CA 0.862 56.213 55.300 0.084 0.000 1.155 256 M CB 0.436 32.977 32.600 -0.098 0.000 1.514 256 M HN 0.451 nan 8.290 nan 0.000 0.452 257 E N -0.008 120.364 120.200 0.287 0.000 2.317 257 E HA 0.530 4.880 4.350 0.000 0.000 0.270 257 E C 0.253 176.987 176.600 0.223 0.000 0.885 257 E CA -0.158 56.382 56.400 0.233 0.000 0.760 257 E CB 1.946 31.735 29.700 0.148 0.000 1.227 257 E HN 0.897 nan 8.360 nan 0.000 0.434 258 G N 1.399 110.279 108.800 0.133 0.000 2.175 258 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 258 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 258 G C -0.574 174.258 174.900 -0.114 0.000 0.982 258 G CA -0.222 44.865 45.100 -0.021 0.000 0.641 258 G HN 0.444 nan 8.290 nan 0.000 0.527 259 Y N 0.578 120.948 120.300 0.117 0.000 2.594 259 Y HA 0.574 5.124 4.550 0.000 0.000 0.342 259 Y C 1.455 177.458 175.900 0.172 0.000 1.010 259 Y CA 0.120 58.316 58.100 0.159 0.000 1.270 259 Y CB 1.255 39.866 38.460 0.251 0.000 1.125 259 Y HN 0.220 nan 8.280 nan 0.000 0.513 260 A N 2.065 125.029 122.820 0.240 0.000 2.072 260 A HA 0.146 4.466 4.320 0.000 0.000 0.216 260 A C 0.760 178.558 177.584 0.356 0.000 1.156 260 A CA 0.903 53.083 52.037 0.239 0.000 0.701 260 A CB -0.054 19.023 19.000 0.128 0.000 0.816 260 A HN 0.542 nan 8.150 nan 0.000 0.458 261 S N -3.166 112.740 115.700 0.344 0.000 2.607 261 S HA 0.500 4.970 4.470 0.000 0.000 0.273 261 S C 0.505 175.263 174.600 0.263 0.000 1.148 261 S CA -0.078 58.293 58.200 0.287 0.000 0.833 261 S CB 1.307 64.557 63.200 0.082 0.000 1.130 261 S HN 0.052 nan 8.310 nan 0.000 0.470 262 V N 0.975 120.964 119.914 0.125 0.000 2.223 262 V HA 0.043 4.163 4.120 0.000 0.000 0.244 262 V C -1.973 174.143 176.094 0.037 0.000 1.045 262 V CA 1.315 63.567 62.300 -0.080 0.000 1.000 262 V CB -1.442 30.244 31.823 -0.229 0.000 0.635 262 V HN 0.691 nan 8.190 nan 0.000 0.445 263 P HA 0.189 nan 4.420 nan 0.000 0.269 263 P C -2.546 174.803 177.300 0.082 0.000 1.252 263 P CA -1.287 61.842 63.100 0.048 0.000 0.780 263 P CB 0.247 31.947 31.700 -0.001 0.000 0.829 264 P HA -0.078 nan 4.420 nan 0.000 0.267 264 P C -0.146 177.178 177.300 0.039 0.000 1.195 264 P CA 0.297 63.450 63.100 0.088 0.000 0.773 264 P CB 0.341 32.059 31.700 0.029 0.000 0.837 265 A N 3.012 125.843 122.820 0.019 0.000 2.567 265 A HA 0.053 4.373 4.320 0.000 0.000 0.240 265 A C 0.976 178.564 177.584 0.007 0.000 1.053 265 A CA 0.553 52.596 52.037 0.010 0.000 0.755 265 A CB -0.959 18.045 19.000 0.006 0.000 0.978 265 A HN 0.732 nan 8.150 nan 0.000 0.507 266 N N -0.496 118.206 118.700 0.003 0.000 2.993 266 N HA -0.142 4.598 4.740 0.000 0.000 0.207 266 N C -0.468 175.040 175.510 -0.003 0.000 0.916 266 N CA 1.140 54.193 53.050 0.004 0.000 1.033 266 N CB -1.406 37.092 38.487 0.018 0.000 1.028 266 N HN 0.497 nan 8.380 nan 0.000 0.565 267 V N 1.820 121.725 119.914 -0.015 0.000 2.483 267 V HA 0.416 4.536 4.120 0.000 0.000 0.295 267 V C 0.759 176.785 176.094 -0.113 0.000 1.035 267 V CA -0.301 61.953 62.300 -0.076 0.000 0.896 267 V CB 1.895 33.702 31.823 -0.028 0.000 0.986 267 V HN 0.084 nan 8.190 nan 0.000 0.447 268 T N 3.612 118.053 114.554 -0.188 0.000 2.899 268 T HA 0.065 4.415 4.350 0.000 0.000 0.295 268 T C 1.295 175.915 174.700 -0.135 0.000 1.033 268 T CA -0.005 62.008 62.100 -0.146 0.000 1.084 268 T CB 0.480 69.254 68.868 -0.156 0.000 0.979 268 T HN 0.760 nan 8.240 nan 0.000 0.532 269 N N 1.176 119.821 118.700 -0.091 0.000 2.149 269 N HA -0.146 4.594 4.740 0.000 0.000 0.188 269 N C 1.962 177.434 175.510 -0.063 0.000 1.019 269 N CA 1.327 54.336 53.050 -0.068 0.000 0.857 269 N CB -0.092 38.355 38.487 -0.066 0.000 0.997 269 N HN 0.718 nan 8.380 nan 0.000 0.426 270 A N 0.083 122.857 122.820 -0.078 0.000 1.968 270 A HA -0.100 4.220 4.320 0.000 0.000 0.217 270 A C 1.988 179.514 177.584 -0.097 0.000 1.169 270 A CA 0.934 52.934 52.037 -0.062 0.000 0.638 270 A CB -0.317 18.651 19.000 -0.053 0.000 0.812 270 A HN 0.356 nan 8.150 nan 0.000 0.446 271 Q N -0.584 119.087 119.800 -0.215 0.000 2.119 271 Q HA -0.035 4.305 4.340 0.000 0.000 0.201 271 Q C 2.116 177.977 176.000 -0.233 0.000 0.972 271 Q CA 1.237 56.789 55.803 -0.418 0.000 0.847 271 Q CB -0.308 27.828 28.738 -1.004 0.000 0.903 271 Q HN 0.650 nan 8.270 nan 0.000 0.433 272 A N 0.219 122.953 122.820 -0.143 0.000 2.235 272 A HA 0.024 4.344 4.320 0.000 0.000 0.208 272 A C 0.923 178.528 177.584 0.035 0.000 1.172 272 A CA 0.483 52.520 52.037 0.001 0.000 0.786 272 A CB 0.012 19.011 19.000 -0.001 0.000 0.804 272 A HN 0.222 nan 8.150 nan 0.000 0.479 273 S N -1.746 113.965 115.700 0.018 0.000 3.521 273 S HA -0.187 4.283 4.470 0.000 0.000 0.328 273 S C 0.273 174.906 174.600 0.056 0.000 1.165 273 S CA 1.350 59.575 58.200 0.041 0.000 0.941 273 S CB -1.826 61.408 63.200 0.057 0.000 0.951 273 S HN 0.692 nan 8.310 nan 0.000 0.539 274 M N -0.374 119.256 119.600 0.050 0.000 2.471 274 M HA 0.458 4.939 4.480 0.000 0.000 0.309 274 M C 1.149 177.531 176.300 0.137 0.000 1.186 274 M CA -0.418 54.933 55.300 0.085 0.000 1.008 274 M CB 0.522 33.154 32.600 0.052 0.000 1.551 274 M HN 0.167 nan 8.290 nan 0.000 0.477 275 F N 0.360 120.309 119.950 -0.002 0.000 2.123 275 F HA 0.127 4.654 4.527 0.000 0.000 0.289 275 F C 0.833 176.637 175.800 0.007 0.000 1.099 275 F CA 1.125 59.130 58.000 0.008 0.000 1.234 275 F CB 0.363 39.374 39.000 0.019 0.000 1.034 275 F HN 0.449 nan 8.300 nan 0.000 0.479 276 T N 0.570 115.108 114.554 -0.028 0.000 2.865 276 T HA 0.329 4.679 4.350 0.000 0.000 0.294 276 T C -1.272 173.397 174.700 -0.051 0.000 1.119 276 T CA -0.829 61.184 62.100 -0.146 0.000 1.007 276 T CB 1.409 70.189 68.868 -0.148 0.000 1.225 276 T HN 0.274 nan 8.240 nan 0.000 0.515 277 N N 1.234 119.885 118.700 -0.083 0.000 2.404 277 N HA 0.528 5.268 4.740 0.000 0.000 0.297 277 N C -1.263 174.165 175.510 -0.136 0.000 1.163 277 N CA -0.843 52.155 53.050 -0.086 0.000 0.864 277 N CB 0.778 39.215 38.487 -0.083 0.000 1.247 277 N HN 0.481 nan 8.380 nan 0.000 0.510 278 L N 0.324 121.440 121.223 -0.180 0.000 2.296 278 L HA 0.497 4.837 4.340 0.000 0.000 0.286 278 L C 0.224 176.752 176.870 -0.570 0.000 1.023 278 L CA -0.870 53.749 54.840 -0.367 0.000 0.812 278 L CB 1.531 43.408 42.059 -0.303 0.000 1.223 278 L HN 0.736 nan 8.230 nan 0.000 0.421 279 T N -0.603 113.556 114.554 -0.659 0.000 2.797 279 T HA 0.671 5.021 4.350 0.000 0.000 0.279 279 T C -0.724 173.531 174.700 -0.741 0.000 0.991 279 T CA -0.450 61.333 62.100 -0.528 0.000 0.979 279 T CB 0.758 69.477 68.868 -0.247 0.000 0.943 279 T HN 0.214 nan 8.240 nan 0.000 0.444 280 F N 1.955 121.892 119.950 -0.022 0.000 2.403 280 F HA 0.578 5.105 4.527 0.000 0.000 0.355 280 F C 0.764 176.525 175.800 -0.066 0.000 1.119 280 F CA -0.817 57.154 58.000 -0.049 0.000 1.007 280 F CB 1.696 40.687 39.000 -0.015 0.000 1.194 280 F HN 0.589 nan 8.300 nan 0.000 0.443 286 A N 0.854 123.434 122.820 -0.400 0.000 2.492 286 A HA 0.641 4.961 4.320 0.000 0.000 0.236 286 A C 0.403 177.833 177.584 -0.257 0.000 1.078 286 A CA 0.599 52.054 52.037 -0.970 0.000 0.773 286 A CB 0.190 18.513 19.000 -1.128 0.000 1.023 286 A HN 0.477 nan 8.150 nan 0.000 0.504 287 R N -0.821 119.629 120.500 -0.084 0.000 2.867 287 R HA 0.240 4.580 4.340 0.000 0.000 0.268 287 R C -1.511 174.655 176.300 -0.223 0.000 1.014 287 R CA -0.719 55.405 56.100 0.041 0.000 0.946 287 R CB 1.151 31.543 30.300 0.152 0.000 1.208 287 R HN 0.740 nan 8.270 nan 0.000 0.477 288 Y N 1.765 121.754 120.300 -0.519 0.000 2.650 288 Y HA -0.030 4.520 4.550 0.000 0.000 0.342 288 Y C 0.905 176.601 175.900 -0.339 0.000 1.110 288 Y CA 0.689 58.331 58.100 -0.763 0.000 1.438 288 Y CB 0.447 38.623 38.460 -0.475 0.000 1.181 288 Y HN 0.598 nan 8.280 nan 0.000 0.526 289 T N 2.040 116.136 114.554 -0.763 0.000 3.044 289 T HA 0.522 4.872 4.350 0.000 0.000 0.255 289 T C 0.766 175.096 174.700 -0.617 0.000 1.073 289 T CA 0.385 62.121 62.100 -0.606 0.000 1.125 289 T CB 0.047 68.478 68.868 -0.728 0.000 0.908 289 T HN 0.911 nan 8.240 nan 0.000 0.480 290 G N 0.513 108.680 108.800 -1.055 0.000 2.359 290 G HA2 0.399 4.359 3.960 0.000 0.000 0.293 290 G HA3 0.399 4.359 3.960 0.000 0.000 0.293 290 G C -2.622 172.078 174.900 -0.333 0.000 1.300 290 G CA -0.973 43.775 45.100 -0.587 0.000 0.888 290 G HN 0.331 nan 8.290 nan 0.000 0.541 291 L N 0.764 122.088 121.223 0.169 0.000 2.385 291 L HA 0.833 5.173 4.340 0.000 0.000 0.273 291 L C 0.881 178.021 176.870 0.450 0.000 0.990 291 L CA 0.488 55.473 54.840 0.242 0.000 0.821 291 L CB 1.586 43.786 42.059 0.236 0.000 1.279 291 L HN 1.306 nan 8.230 nan 0.000 0.412 292 G N 1.687 110.684 108.800 0.328 0.000 2.535 292 G HA2 0.195 4.155 3.960 0.000 0.000 0.282 292 G HA3 0.195 4.155 3.960 0.000 0.000 0.282 292 G C -0.327 174.633 174.900 0.100 0.000 1.350 292 G CA -0.347 44.953 45.100 0.334 0.000 1.039 292 G HN 0.651 nan 8.290 nan 0.000 0.509 293 D N 0.475 120.879 120.400 0.007 0.000 2.587 293 D HA 0.200 4.840 4.640 0.000 0.000 0.233 293 D C 0.488 176.748 176.300 -0.067 0.000 1.213 293 D CA 0.129 54.110 54.000 -0.031 0.000 0.827 293 D CB 0.269 41.010 40.800 -0.099 0.000 1.006 293 D HN 0.011 nan 8.370 nan 0.000 0.490 294 M N 0.097 119.635 119.600 -0.104 0.000 2.537 294 M HA 0.292 4.772 4.480 0.000 0.000 0.324 294 M C 0.029 176.282 176.300 -0.080 0.000 1.187 294 M CA -0.711 54.534 55.300 -0.090 0.000 0.993 294 M CB 1.412 33.932 32.600 -0.133 0.000 1.666 294 M HN -0.263 nan 8.290 nan 0.000 0.461 295 D N 1.629 121.993 120.400 -0.059 0.000 2.308 295 D HA 0.455 5.095 4.640 0.000 0.000 0.251 295 D C -0.199 176.057 176.300 -0.074 0.000 1.127 295 D CA 0.142 54.108 54.000 -0.057 0.000 0.876 295 D CB 1.192 41.966 40.800 -0.044 0.000 1.176 295 D HN 0.668 nan 8.370 nan 0.000 0.446 296 A N 3.299 126.069 122.820 -0.083 0.000 2.477 296 A HA 0.240 4.560 4.320 0.000 0.000 0.246 296 A C 0.390 177.895 177.584 -0.131 0.000 1.078 296 A CA -0.113 51.864 52.037 -0.100 0.000 0.770 296 A CB -0.040 18.901 19.000 -0.099 0.000 1.011 296 A HN 0.596 nan 8.150 nan 0.000 0.494 297 I N 2.210 122.708 120.570 -0.121 0.000 2.312 297 I HA 0.377 4.547 4.170 0.000 0.000 0.291 297 I C 0.709 176.715 176.117 -0.185 0.000 1.031 297 I CA 0.049 61.266 61.300 -0.138 0.000 1.293 297 I CB 1.315 39.260 38.000 -0.091 0.000 1.403 297 I HN 0.664 nan 8.210 nan 0.000 0.484 298 A N 8.469 131.103 122.820 -0.309 0.000 2.249 298 A HA 0.705 5.025 4.320 0.000 0.000 0.314 298 A C -0.368 177.102 177.584 -0.189 0.000 1.290 298 A CA -0.395 51.421 52.037 -0.369 0.000 0.893 298 A CB 0.130 18.638 19.000 -0.820 0.000 1.165 298 A HN 0.705 nan 8.150 nan 0.000 0.530 299 I N 3.176 123.698 120.570 -0.080 0.000 2.362 299 I HA 0.293 4.463 4.170 0.000 0.000 0.289 299 I C -0.832 175.312 176.117 0.045 0.000 0.994 299 I CA -0.620 60.688 61.300 0.013 0.000 1.158 299 I CB 1.668 39.677 38.000 0.015 0.000 1.315 299 I HN 0.513 nan 8.210 nan 0.000 0.451 300 L N 8.747 130.032 121.223 0.102 0.000 2.318 300 L HA 0.486 4.826 4.340 0.000 0.000 0.277 300 L C -0.715 176.197 176.870 0.070 0.000 1.008 300 L CA -0.402 54.506 54.840 0.113 0.000 0.846 300 L CB 1.451 43.624 42.059 0.190 0.000 1.220 300 L HN 0.279 nan 8.230 nan 0.000 0.423 301 V N 3.759 123.675 119.914 0.003 0.000 2.350 301 V HA 0.451 4.571 4.120 0.000 0.000 0.276 301 V C 0.242 176.304 176.094 -0.054 0.000 1.028 301 V CA -0.426 61.804 62.300 -0.117 0.000 0.860 301 V CB 1.224 32.709 31.823 -0.563 0.000 0.990 301 V HN 0.771 nan 8.190 nan 0.000 0.453 302 T N 3.784 118.329 114.554 -0.014 0.000 2.743 302 T HA 0.478 4.828 4.350 0.000 0.000 0.292 302 T C 0.288 174.969 174.700 -0.032 0.000 0.972 302 T CA -0.374 61.729 62.100 0.005 0.000 0.967 302 T CB 0.812 69.695 68.868 0.025 0.000 0.926 302 T HN 0.877 nan 8.240 nan 0.000 0.459 303 T N 2.319 116.850 114.554 -0.038 0.000 2.792 303 T HA 0.606 4.956 4.350 0.000 0.000 0.280 303 T C -2.838 171.840 174.700 -0.035 0.000 0.990 303 T CA -2.315 59.744 62.100 -0.067 0.000 0.960 303 T CB 1.765 70.582 68.868 -0.086 0.000 0.939 303 T HN 0.200 nan 8.240 nan 0.000 0.439 304 P HA 0.238 nan 4.420 nan 0.000 0.276 304 P C -0.336 176.945 177.300 -0.033 0.000 1.252 304 P CA -0.327 62.753 63.100 -0.034 0.000 0.802 304 P CB 0.413 32.089 31.700 -0.039 0.000 1.035 305 T N 0.264 114.802 114.554 -0.027 0.000 2.834 305 T HA 0.410 4.760 4.350 0.000 0.000 0.298 305 T C 1.290 175.972 174.700 -0.030 0.000 0.966 305 T CA 1.036 63.122 62.100 -0.024 0.000 1.141 305 T CB -0.128 68.728 68.868 -0.020 0.000 0.905 305 T HN 0.819 nan 8.240 nan 0.000 0.535 306 G N 1.661 110.444 108.800 -0.028 0.000 2.195 306 G HA2 0.013 3.973 3.960 0.000 0.000 0.224 306 G HA3 0.013 3.973 3.960 0.000 0.000 0.224 306 G C 0.145 175.020 174.900 -0.041 0.000 0.990 306 G CA -0.233 44.848 45.100 -0.032 0.000 0.639 306 G HN 1.129 nan 8.290 nan 0.000 0.514 307 A N -0.189 122.602 122.820 -0.049 0.000 2.312 307 A HA 0.811 5.131 4.320 0.000 0.000 0.328 307 A C -0.047 177.508 177.584 -0.049 0.000 1.158 307 A CA -0.171 51.828 52.037 -0.063 0.000 0.821 307 A CB 1.847 20.794 19.000 -0.089 0.000 1.170 307 A HN 1.121 nan 8.150 nan 0.000 0.490 308 V N 3.769 123.663 119.914 -0.032 0.000 2.275 308 V HA 0.246 4.366 4.120 0.000 0.000 0.272 308 V C -0.511 175.569 176.094 -0.025 0.000 1.028 308 V CA -0.792 61.503 62.300 -0.008 0.000 0.810 308 V CB 0.424 32.264 31.823 0.028 0.000 1.043 308 V HN 0.785 nan 8.190 nan 0.000 0.453 309 N N 3.758 122.385 118.700 -0.121 0.000 2.501 309 N HA 0.425 5.165 4.740 0.000 0.000 0.245 309 N C 0.074 175.637 175.510 0.089 0.000 0.974 309 N CA -0.147 52.678 53.050 -0.374 0.000 0.941 309 N CB 2.246 40.090 38.487 -1.073 0.000 1.122 309 N HN 0.753 nan 8.380 nan 0.000 0.507 310 T N -0.944 113.790 114.554 0.300 0.000 2.912 310 T HA 0.935 5.285 4.350 0.000 0.000 0.288 310 T C -0.207 174.798 174.700 0.510 0.000 1.030 310 T CA -0.794 61.497 62.100 0.320 0.000 1.020 310 T CB 2.483 71.457 68.868 0.178 0.000 1.056 310 T HN 0.439 nan 8.240 nan 0.000 0.480 311 A N 0.853 123.886 122.820 0.356 0.000 2.493 311 A HA 0.727 5.047 4.320 0.000 0.000 0.300 311 A C -1.627 176.076 177.584 0.198 0.000 1.152 311 A CA -0.837 51.396 52.037 0.326 0.000 0.643 311 A CB 0.976 20.251 19.000 0.457 0.000 1.316 311 A HN 1.050 nan 8.150 nan 0.000 0.469 312 V N 1.124 121.171 119.914 0.222 0.000 2.349 312 V HA 0.468 4.588 4.120 0.000 0.000 0.284 312 V C -0.580 175.657 176.094 0.238 0.000 1.014 312 V CA -0.298 62.116 62.300 0.189 0.000 0.826 312 V CB 0.933 32.867 31.823 0.184 0.000 1.009 312 V HN 0.825 nan 8.190 nan 0.000 0.431 313 L N 5.749 127.050 121.223 0.128 0.000 2.349 313 L HA 0.544 4.884 4.340 0.000 0.000 0.275 313 L C -0.106 176.787 176.870 0.038 0.000 1.115 313 L CA 0.663 55.559 54.840 0.093 0.000 0.820 313 L CB 0.606 42.690 42.059 0.040 0.000 1.135 313 L HN 0.553 nan 8.230 nan 0.000 0.445 314 K N 4.087 124.477 120.400 -0.017 0.000 2.482 314 K HA 0.637 4.957 4.320 0.000 0.000 0.251 314 K C -1.849 174.498 176.600 -0.421 0.000 0.936 314 K CA -0.738 55.377 56.287 -0.287 0.000 0.791 314 K CB 2.400 34.672 32.500 -0.379 0.000 1.213 314 K HN 0.431 nan 8.250 nan 0.000 0.428 315 V N 3.223 122.905 119.914 -0.387 0.000 2.577 315 V HA 0.488 4.608 4.120 0.000 0.000 0.303 315 V C -0.819 175.356 176.094 0.135 0.000 1.042 315 V CA -0.926 61.337 62.300 -0.060 0.000 0.872 315 V CB 1.590 33.388 31.823 -0.043 0.000 0.998 315 V HN 0.679 nan 8.190 nan 0.000 0.423 316 W N 2.525 124.050 121.300 0.374 0.000 2.689 316 W HA 0.843 5.503 4.660 0.000 0.000 0.340 316 W C -0.137 176.575 176.519 0.322 0.000 1.060 316 W CA -0.862 56.669 57.345 0.309 0.000 1.218 316 W CB 2.417 32.009 29.460 0.219 0.000 1.410 316 W HN 0.666 nan 8.180 nan 0.000 0.528 317 A N 1.990 125.064 122.820 0.424 0.000 2.512 317 A HA 0.372 4.692 4.320 0.000 0.000 0.290 317 A C -1.479 176.196 177.584 0.152 0.000 1.041 317 A CA -0.524 51.720 52.037 0.346 0.000 0.911 317 A CB 0.233 19.540 19.000 0.511 0.000 1.407 317 A HN 0.609 nan 8.150 nan 0.000 0.398 318 C N 3.929 123.285 119.300 0.094 0.000 2.265 318 C HA 0.739 5.199 4.460 0.000 0.000 0.332 318 C C -0.133 174.763 174.990 -0.156 0.000 1.248 318 C CA 0.015 59.009 59.018 -0.039 0.000 1.727 318 C CB -0.872 26.865 27.740 -0.006 0.000 2.348 318 C HN 0.742 nan 8.230 nan 0.000 0.519 319 V N 6.522 126.240 119.914 -0.327 0.000 2.604 319 V HA 0.479 4.599 4.120 0.000 0.000 0.305 319 V C -0.192 175.562 176.094 -0.566 0.000 1.043 319 V CA -0.549 61.394 62.300 -0.596 0.000 0.888 319 V CB 1.798 33.047 31.823 -0.958 0.000 0.995 319 V HN 0.775 nan 8.190 nan 0.000 0.429 320 E N 2.804 122.746 120.200 -0.432 0.000 2.115 320 E HA 0.433 4.783 4.350 0.000 0.000 0.282 320 E C -1.630 174.911 176.600 -0.099 0.000 0.987 320 E CA -0.301 55.983 56.400 -0.194 0.000 0.797 320 E CB 1.211 30.864 29.700 -0.077 0.000 1.086 320 E HN 0.592 nan 8.360 nan 0.000 0.397 321 Y N 1.277 121.681 120.300 0.174 0.000 2.457 321 Y HA 0.330 4.880 4.550 0.000 0.000 0.333 321 Y C 0.544 176.541 175.900 0.162 0.000 1.119 321 Y CA -1.009 57.218 58.100 0.212 0.000 1.143 321 Y CB 1.083 39.611 38.460 0.114 0.000 1.230 321 Y HN 0.189 nan 8.280 nan 0.000 0.469 322 R N 3.887 124.558 120.500 0.285 0.000 2.204 322 R HA 0.274 4.614 4.340 0.000 0.000 0.341 322 R C -2.781 173.592 176.300 0.122 0.000 1.035 322 R CA -2.058 54.086 56.100 0.073 0.000 0.887 322 R CB 0.475 30.699 30.300 -0.127 0.000 1.114 322 R HN 0.418 nan 8.270 nan 0.000 0.473 323 P HA -0.037 nan 4.420 nan 0.000 0.271 323 P C -0.399 177.049 177.300 0.246 0.000 1.216 323 P CA -0.292 62.906 63.100 0.163 0.000 0.776 323 P CB 0.696 32.460 31.700 0.106 0.000 0.881 324 N N 3.877 122.685 118.700 0.181 0.000 2.422 324 N HA 0.141 4.881 4.740 0.000 0.000 0.264 324 N C -1.687 173.852 175.510 0.049 0.000 1.063 324 N CA -2.339 50.772 53.050 0.101 0.000 0.959 324 N CB 0.411 38.922 38.487 0.040 0.000 1.087 324 N HN 0.132 nan 8.380 nan 0.000 0.483 325 P HA -0.149 nan 4.420 nan 0.000 0.221 325 P C 0.845 177.913 177.300 -0.388 0.000 1.141 325 P CA 1.038 63.770 63.100 -0.613 0.000 0.794 325 P CB 0.207 31.654 31.700 -0.423 0.000 0.764 326 N N -0.605 117.992 118.700 -0.172 0.000 2.446 326 N HA -0.030 4.710 4.740 0.000 0.000 0.179 326 N C 0.161 175.632 175.510 -0.065 0.000 1.054 326 N CA 0.143 53.128 53.050 -0.108 0.000 0.905 326 N CB 0.182 38.631 38.487 -0.063 0.000 0.973 326 N HN 0.153 nan 8.380 nan 0.000 0.448 327 S N -0.596 115.087 115.700 -0.029 0.000 2.616 327 S HA 0.146 4.616 4.470 0.000 0.000 0.277 327 S C 1.418 176.044 174.600 0.042 0.000 1.234 327 S CA -0.365 57.841 58.200 0.011 0.000 1.028 327 S CB 1.432 64.645 63.200 0.022 0.000 0.988 327 S HN 0.222 nan 8.310 nan 0.000 0.522 328 T N 0.623 115.200 114.554 0.038 0.000 2.929 328 T HA -0.051 4.299 4.350 0.000 0.000 0.271 328 T C 1.606 176.361 174.700 0.090 0.000 1.085 328 T CA 0.909 63.035 62.100 0.042 0.000 1.125 328 T CB -0.774 68.120 68.868 0.043 0.000 0.874 328 T HN 0.585 nan 8.240 nan 0.000 0.494 329 L N -0.807 120.516 121.223 0.168 0.000 2.362 329 L HA 0.072 4.412 4.340 0.000 0.000 0.219 329 L C 2.408 179.434 176.870 0.260 0.000 1.134 329 L CA 0.884 55.919 54.840 0.324 0.000 0.807 329 L CB -0.775 41.396 42.059 0.186 0.000 0.927 329 L HN 0.215 nan 8.230 nan 0.000 0.447 330 Y N 1.506 121.821 120.300 0.024 0.000 2.298 330 Y HA -0.286 4.264 4.550 0.000 0.000 0.287 330 Y C 2.259 178.122 175.900 -0.062 0.000 1.164 330 Y CA 1.623 59.719 58.100 -0.007 0.000 1.229 330 Y CB -0.056 38.387 38.460 -0.028 0.000 0.977 330 Y HN 0.242 nan 8.280 nan 0.000 0.538 331 E N -1.151 119.016 120.200 -0.055 0.000 2.478 331 E HA -0.117 4.233 4.350 0.000 0.000 0.198 331 E C 0.969 177.339 176.600 -0.383 0.000 1.046 331 E CA 0.489 56.734 56.400 -0.258 0.000 0.870 331 E CB -0.139 29.338 29.700 -0.371 0.000 0.818 331 E HN 0.508 nan 8.360 nan 0.000 0.527 332 F N 0.249 120.167 119.950 -0.054 0.000 2.746 332 F HA 0.259 4.786 4.527 0.000 0.000 0.297 332 F C 1.123 176.865 175.800 -0.097 0.000 1.113 332 F CA -0.381 57.581 58.000 -0.064 0.000 1.367 332 F CB 0.056 39.025 39.000 -0.052 0.000 1.111 332 F HN -0.164 nan 8.300 nan 0.000 0.590 333 A N 1.559 124.368 122.820 -0.018 0.000 2.498 333 A HA 0.542 4.863 4.320 0.000 0.000 0.239 333 A C 0.463 177.976 177.584 -0.118 0.000 1.068 333 A CA 0.014 51.984 52.037 -0.112 0.000 0.766 333 A CB 0.250 19.061 19.000 -0.315 0.000 1.003 333 A HN 0.358 nan 8.150 nan 0.000 0.497 334 R N 0.759 121.209 120.500 -0.082 0.000 2.855 334 R HA 0.387 4.727 4.340 0.000 0.000 0.266 334 R C -0.913 175.340 176.300 -0.079 0.000 1.034 334 R CA -0.902 55.152 56.100 -0.077 0.000 0.944 334 R CB 1.446 31.718 30.300 -0.048 0.000 1.219 334 R HN 0.864 nan 8.270 nan 0.000 0.474 335 E N 0.632 120.777 120.200 -0.092 0.000 2.374 335 E HA 0.156 4.506 4.350 0.000 0.000 0.260 335 E C -0.443 176.097 176.600 -0.100 0.000 1.101 335 E CA -0.146 56.184 56.400 -0.118 0.000 0.907 335 E CB 0.905 30.524 29.700 -0.136 0.000 1.014 335 E HN 0.250 nan 8.360 nan 0.000 0.427 336 S N 2.002 117.627 115.700 -0.126 0.000 2.576 336 S HA 0.168 4.638 4.470 0.000 0.000 0.276 336 S C -2.152 172.374 174.600 -0.124 0.000 1.339 336 S CA -1.165 56.985 58.200 -0.083 0.000 1.039 336 S CB 0.469 63.659 63.200 -0.017 0.000 0.902 336 S HN 0.289 nan 8.310 nan 0.000 0.516 337 P HA 0.190 nan 4.420 nan 0.000 0.269 337 P C -0.975 176.247 177.300 -0.129 0.000 1.215 337 P CA -0.196 62.830 63.100 -0.123 0.000 0.780 337 P CB 0.379 31.997 31.700 -0.138 0.000 0.898 338 A N 2.405 125.163 122.820 -0.104 0.000 2.366 338 A HA 0.079 4.399 4.320 0.000 0.000 0.249 338 A C 0.564 178.097 177.584 -0.084 0.000 1.084 338 A CA -0.374 51.610 52.037 -0.089 0.000 0.794 338 A CB -0.296 18.664 19.000 -0.066 0.000 1.034 338 A HN 0.665 nan 8.150 nan 0.000 0.491 339 N N 0.510 119.170 118.700 -0.067 0.000 2.359 339 N HA -0.031 4.709 4.740 0.000 0.000 0.261 339 N C -1.279 174.217 175.510 -0.023 0.000 1.267 339 N CA 0.488 53.505 53.050 -0.056 0.000 0.864 339 N CB 0.272 38.739 38.487 -0.032 0.000 1.063 339 N HN 0.580 nan 8.380 nan 0.000 0.474 340 D N 3.044 123.432 120.400 -0.021 0.000 2.375 340 D HA 0.127 4.767 4.640 0.000 0.000 0.259 340 D C 0.508 176.846 176.300 0.064 0.000 1.235 340 D CA -0.408 53.625 54.000 0.055 0.000 0.924 340 D CB 0.774 41.607 40.800 0.054 0.000 1.143 340 D HN 0.402 nan 8.370 nan 0.000 0.529 341 E N 1.923 122.145 120.200 0.036 0.000 2.265 341 E HA -0.173 4.177 4.350 0.000 0.000 0.196 341 E C 0.755 177.292 176.600 -0.105 0.000 0.996 341 E CA 0.876 57.237 56.400 -0.065 0.000 0.832 341 E CB 0.101 29.704 29.700 -0.162 0.000 0.756 341 E HN 0.673 nan 8.360 nan 0.000 0.491 342 Y N 0.447 120.781 120.300 0.057 0.000 2.243 342 Y HA -0.040 4.510 4.550 0.000 0.000 0.293 342 Y C 2.473 178.441 175.900 0.114 0.000 1.124 342 Y CA 0.912 59.056 58.100 0.074 0.000 1.159 342 Y CB -0.400 38.093 38.460 0.054 0.000 1.008 342 Y HN 0.019 nan 8.280 nan 0.000 0.527 343 A N 0.156 123.142 122.820 0.276 0.000 1.898 343 A HA -0.127 4.193 4.320 0.000 0.000 0.216 343 A C 2.089 179.878 177.584 0.342 0.000 1.181 343 A CA 1.429 53.639 52.037 0.288 0.000 0.620 343 A CB -1.049 18.105 19.000 0.257 0.000 0.819 343 A HN 0.472 nan 8.150 nan 0.000 0.442 344 L N -1.053 120.316 121.223 0.242 0.000 2.376 344 L HA -0.085 4.255 4.340 0.000 0.000 0.219 344 L C 2.835 179.879 176.870 0.290 0.000 1.133 344 L CA 0.699 55.705 54.840 0.275 0.000 0.816 344 L CB -0.376 41.764 42.059 0.135 0.000 0.933 344 L HN 0.450 nan 8.230 nan 0.000 0.449 345 A N -0.092 122.845 122.820 0.195 0.000 1.935 345 A HA 0.106 4.426 4.320 0.000 0.000 0.214 345 A C 2.508 180.201 177.584 0.181 0.000 1.178 345 A CA 1.085 53.206 52.037 0.140 0.000 0.640 345 A CB -0.363 18.658 19.000 0.036 0.000 0.825 345 A HN 0.307 nan 8.150 nan 0.000 0.447 346 A N -1.361 121.592 122.820 0.223 0.000 1.929 346 A HA -0.049 4.271 4.320 0.000 0.000 0.216 346 A C 2.050 179.790 177.584 0.260 0.000 1.176 346 A CA 1.503 53.661 52.037 0.202 0.000 0.628 346 A CB -0.825 18.300 19.000 0.208 0.000 0.816 346 A HN 0.640 nan 8.150 nan 0.000 0.444 347 Y N 0.775 121.224 120.300 0.249 0.000 2.114 347 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 347 Y C 2.388 178.478 175.900 0.317 0.000 1.165 347 Y CA 2.365 60.675 58.100 0.351 0.000 1.148 347 Y CB -0.279 38.410 38.460 0.382 0.000 0.972 347 Y HN 0.282 nan 8.280 nan 0.000 0.504 348 R N -0.233 120.410 120.500 0.238 0.000 2.200 348 R HA -0.038 4.302 4.340 0.000 0.000 0.208 348 R C 2.374 178.683 176.300 0.015 0.000 1.033 348 R CA 0.913 57.061 56.100 0.081 0.000 1.000 348 R CB -0.122 30.260 30.300 0.136 0.000 0.906 348 R HN 0.238 nan 8.270 nan 0.000 0.462 349 K N 1.106 121.520 120.400 0.023 0.000 2.044 349 K HA -0.039 4.281 4.320 0.000 0.000 0.204 349 K C 1.839 178.379 176.600 -0.100 0.000 1.049 349 K CA 1.116 57.390 56.287 -0.022 0.000 0.945 349 K CB 0.064 32.562 32.500 -0.004 0.000 0.724 349 K HN 0.079 nan 8.250 nan 0.000 0.440 350 I N 1.325 121.792 120.570 -0.171 0.000 2.335 350 I HA -0.253 3.917 4.170 0.000 0.000 0.251 350 I C 2.467 178.315 176.117 -0.448 0.000 1.129 350 I CA 1.053 62.105 61.300 -0.414 0.000 1.402 350 I CB -0.373 37.169 38.000 -0.764 0.000 1.069 350 I HN 0.211 nan 8.210 nan 0.000 0.424 351 A N 0.899 123.571 122.820 -0.248 0.000 1.902 351 A HA -0.193 4.127 4.320 0.000 0.000 0.217 351 A C 2.471 180.001 177.584 -0.091 0.000 1.181 351 A CA 1.409 53.382 52.037 -0.106 0.000 0.623 351 A CB -0.512 18.425 19.000 -0.105 0.000 0.818 351 A HN 0.287 nan 8.150 nan 0.000 0.443 352 R N -0.366 120.084 120.500 -0.082 0.000 2.066 352 R HA -0.103 4.237 4.340 0.000 0.000 0.232 352 R C 0.557 176.820 176.300 -0.062 0.000 1.131 352 R CA 1.496 57.563 56.100 -0.056 0.000 0.955 352 R CB -0.332 29.944 30.300 -0.040 0.000 0.851 352 R HN 0.437 nan 8.270 nan 0.000 0.432 353 D N 0.007 120.355 120.400 -0.088 0.000 2.324 353 D HA 0.048 4.688 4.640 0.000 0.000 0.235 353 D C 0.000 176.243 176.300 -0.094 0.000 1.095 353 D CA 0.403 54.353 54.000 -0.082 0.000 0.871 353 D CB 0.173 40.921 40.800 -0.087 0.000 0.906 353 D HN 0.007 nan 8.370 nan 0.000 0.522 354 I N 2.675 123.184 120.570 -0.103 0.000 2.359 354 I HA 0.214 4.384 4.170 0.000 0.000 0.294 354 I C -1.771 174.323 176.117 -0.039 0.000 0.987 354 I CA -2.936 58.310 61.300 -0.090 0.000 1.225 354 I CB 1.093 39.020 38.000 -0.121 0.000 1.366 354 I HN -0.181 nan 8.210 nan 0.000 0.466 355 P HA 0.278 nan 4.420 nan 0.000 0.274 355 P C 1.273 178.571 177.300 -0.003 0.000 1.231 355 P CA -0.367 62.733 63.100 0.000 0.000 0.790 355 P CB 1.508 33.215 31.700 0.012 0.000 0.951 356 I N 0.242 120.822 120.570 0.016 0.000 2.248 356 I HA -0.211 3.959 4.170 0.000 0.000 0.248 356 I C 1.104 177.195 176.117 -0.043 0.000 1.107 356 I CA 1.694 63.001 61.300 0.010 0.000 1.373 356 I CB -0.126 37.911 38.000 0.061 0.000 1.055 356 I HN 0.517 nan 8.210 nan 0.000 0.418 357 A N -0.916 121.859 122.820 -0.076 0.000 2.608 357 A HA 0.655 4.975 4.320 0.000 0.000 0.292 357 A C -1.076 176.328 177.584 -0.300 0.000 1.066 357 A CA -0.501 51.386 52.037 -0.250 0.000 0.676 357 A CB 1.396 20.147 19.000 -0.415 0.000 1.277 357 A HN -0.126 nan 8.150 nan 0.000 0.413 358 V N -0.454 119.275 119.914 -0.307 0.000 3.141 358 V HA 0.887 5.007 4.120 0.000 0.000 0.312 358 V C 0.746 176.690 176.094 -0.251 0.000 1.157 358 V CA -0.479 61.710 62.300 -0.184 0.000 1.041 358 V CB 1.447 33.269 31.823 -0.001 0.000 1.071 358 V HN 1.833 nan 8.190 nan 0.000 0.441 359 A N -0.341 122.422 122.820 -0.094 0.000 2.296 359 A HA 0.351 4.671 4.320 0.000 0.000 0.264 359 A C 1.434 178.989 177.584 -0.048 0.000 1.097 359 A CA 0.386 52.390 52.037 -0.055 0.000 0.811 359 A CB -0.028 18.989 19.000 0.028 0.000 1.072 359 A HN 1.039 nan 8.150 nan 0.000 0.495 360 C N 0.289 119.553 119.300 -0.060 0.000 2.349 360 C HA -0.233 4.227 4.460 0.000 0.000 0.274 360 C C 2.704 177.692 174.990 -0.002 0.000 1.178 360 C CA 1.773 60.778 59.018 -0.022 0.000 1.769 360 C CB -1.490 26.267 27.740 0.029 0.000 2.047 360 C HN 1.039 nan 8.230 nan 0.000 0.448 361 K N 0.856 121.253 120.400 -0.005 0.000 2.304 361 K HA -0.198 4.122 4.320 0.000 0.000 0.204 361 K C 0.492 177.061 176.600 -0.052 0.000 1.044 361 K CA 2.257 58.532 56.287 -0.021 0.000 0.932 361 K CB -0.416 32.076 32.500 -0.015 0.000 0.735 361 K HN 0.543 nan 8.250 nan 0.000 0.468 362 D N 1.302 121.665 120.400 -0.060 0.000 2.615 362 D HA 0.044 4.684 4.640 0.000 0.000 0.236 362 D C -0.367 175.847 176.300 -0.143 0.000 1.233 362 D CA -0.197 53.758 54.000 -0.075 0.000 0.829 362 D CB 0.001 40.783 40.800 -0.031 0.000 1.024 362 D HN 0.404 nan 8.370 nan 0.000 0.490 502 V N 1.951 121.868 119.914 0.005 0.000 2.232 502 V HA 0.041 4.161 4.120 0.000 0.000 0.237 502 V C -1.226 174.871 176.094 0.005 0.000 1.035 502 V CA 1.852 64.155 62.300 0.005 0.000 0.988 502 V CB -1.229 30.597 31.823 0.004 0.000 0.636 502 V HN 0.822 nan 8.190 nan 0.000 0.456 503 P HA 0.301 nan 4.420 nan 0.000 0.293 503 P C -2.641 174.663 177.300 0.007 0.000 1.300 503 P CA -1.774 61.329 63.100 0.006 0.000 0.792 503 P CB 1.011 32.714 31.700 0.005 0.000 0.925 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.106 63.100 0.010 0.000 0.800 504 P CB 0.000 31.707 31.700 0.011 0.000 0.726