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 1pma_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.730 174.700 0.050 0.000 1.109 1 T CA 0.000 62.126 62.100 0.043 0.000 1.349 1 T CB 0.000 68.890 68.868 0.037 0.000 0.612 2 T N 7.521 122.099 114.554 0.040 0.000 2.993 2 T HA 0.704 nan 4.350 nan 0.000 0.312 2 T C -2.520 172.190 174.700 0.016 0.000 1.115 2 T CA -1.198 60.926 62.100 0.040 0.000 1.027 2 T CB 2.546 71.452 68.868 0.063 0.000 1.116 2 T HN 0.146 8.701 8.240 0.029 -0.297 0.464 3 T N 3.073 117.632 114.554 0.008 0.000 2.906 3 T HA 1.026 nan 4.350 nan 0.000 0.295 3 T C -2.573 172.112 174.700 -0.025 0.000 1.075 3 T CA -2.693 59.403 62.100 -0.008 0.000 1.005 3 T CB 3.578 72.447 68.868 0.002 0.000 1.136 3 T HN 0.750 8.896 8.240 0.015 0.104 0.498 4 V N 1.096 120.989 119.914 -0.034 0.000 2.817 4 V HA 0.743 nan 4.120 nan 0.000 0.303 4 V C -2.310 173.760 176.094 -0.040 0.000 1.151 4 V CA -1.210 61.056 62.300 -0.056 0.000 0.929 4 V CB 3.906 35.678 31.823 -0.084 0.000 1.030 4 V HN 0.884 9.057 8.190 -0.028 0.000 0.427 5 G N 7.419 116.199 108.800 -0.033 0.000 2.415 5 G HA2 0.980 nan 3.960 nan 0.000 0.327 5 G HA3 0.980 nan 3.960 nan 0.000 0.327 5 G C -3.318 171.569 174.900 -0.021 0.000 1.182 5 G CA -1.868 43.226 45.100 -0.011 0.000 0.924 5 G HN 0.928 9.191 8.290 -0.045 0.000 0.470 6 I N 2.651 123.206 120.570 -0.026 0.000 2.607 6 I HA 0.736 nan 4.170 nan 0.000 0.290 6 I C -2.418 173.693 176.117 -0.010 0.000 1.129 6 I CA -1.639 59.629 61.300 -0.052 0.000 1.042 6 I CB 3.555 41.488 38.000 -0.112 0.000 1.242 6 I HN 0.510 8.709 8.210 -0.017 0.000 0.421 7 T N 9.335 123.891 114.554 0.003 0.000 2.907 7 T HA 0.931 nan 4.350 nan 0.000 0.284 7 T C -1.563 173.217 174.700 0.132 0.000 1.004 7 T CA -0.217 61.910 62.100 0.045 0.000 1.063 7 T CB 0.906 69.793 68.868 0.031 0.000 0.992 7 T HN 0.570 8.793 8.240 -0.030 0.000 0.483 8 L N -0.168 121.107 121.223 0.086 0.000 2.643 8 L HA 0.633 nan 4.340 nan 0.000 0.256 8 L C -0.608 176.278 176.870 0.026 0.000 0.931 8 L CA -0.678 54.217 54.840 0.091 0.000 0.895 8 L CB 1.578 43.699 42.059 0.103 0.000 1.430 8 L HN 0.195 8.449 8.230 0.039 0.000 0.419 9 K N 5.271 125.679 120.400 0.013 0.000 3.169 9 K HA -0.499 nan 4.320 nan 0.000 0.200 9 K C -0.451 176.135 176.600 -0.023 0.000 0.740 9 K CA 2.272 58.554 56.287 -0.009 0.000 0.792 9 K CB -0.446 32.045 32.500 -0.015 0.000 0.704 9 K HN 0.748 9.012 8.250 0.022 0.000 0.814 10 D N -0.855 119.529 120.400 -0.026 0.000 2.891 10 D HA 0.214 nan 4.640 nan 0.000 0.312 10 D C -2.078 174.199 176.300 -0.038 0.000 1.354 10 D CA -0.254 53.723 54.000 -0.039 0.000 0.838 10 D CB -0.203 40.574 40.800 -0.037 0.000 1.117 10 D HN -0.016 8.342 8.370 -0.020 0.000 0.473 11 A N -2.379 120.423 122.820 -0.031 0.000 2.586 11 A HA 0.767 nan 4.320 nan 0.000 0.291 11 A C -3.344 174.233 177.584 -0.012 0.000 1.062 11 A CA -0.094 51.930 52.037 -0.022 0.000 0.666 11 A CB 3.424 22.413 19.000 -0.018 0.000 1.281 11 A HN 0.136 8.215 8.150 -0.026 0.055 0.421 12 V N -1.149 118.762 119.914 -0.005 0.000 2.709 12 V HA 0.969 nan 4.120 nan 0.000 0.308 12 V C -2.570 173.519 176.094 -0.009 0.000 1.062 12 V CA -2.202 60.102 62.300 0.006 0.000 0.901 12 V CB 3.372 35.213 31.823 0.030 0.000 1.003 12 V HN 0.186 8.373 8.190 -0.005 0.000 0.425 13 I N 7.897 128.458 120.570 -0.014 0.000 2.509 13 I HA 0.861 nan 4.170 nan 0.000 0.293 13 I C -1.572 174.525 176.117 -0.033 0.000 1.020 13 I CA -1.047 60.230 61.300 -0.038 0.000 1.088 13 I CB 3.405 41.384 38.000 -0.036 0.000 1.267 13 I HN 0.259 8.466 8.210 -0.005 0.000 0.430 14 M N 4.423 123.993 119.600 -0.049 0.000 2.518 14 M HA 0.828 nan 4.480 nan 0.000 0.300 14 M C -2.440 173.830 176.300 -0.050 0.000 1.175 14 M CA -1.023 54.258 55.300 -0.031 0.000 0.890 14 M CB 4.720 37.325 32.600 0.008 0.000 1.710 14 M HN 0.878 9.119 8.290 -0.082 0.000 0.453 15 A N -0.174 122.621 122.820 -0.042 0.000 2.612 15 A HA 0.912 nan 4.320 nan 0.000 0.293 15 A C -2.710 174.849 177.584 -0.042 0.000 1.075 15 A CA -0.445 51.563 52.037 -0.048 0.000 0.680 15 A CB 3.624 22.596 19.000 -0.048 0.000 1.279 15 A HN 0.495 8.625 8.150 -0.035 0.000 0.411 16 T N -3.756 110.771 114.554 -0.046 0.000 2.853 16 T HA 0.767 nan 4.350 nan 0.000 0.311 16 T C -1.476 173.202 174.700 -0.036 0.000 1.307 16 T CA -1.358 60.719 62.100 -0.039 0.000 1.019 16 T CB 3.227 72.062 68.868 -0.055 0.000 1.264 16 T HN 0.222 8.431 8.240 -0.053 0.000 0.497 17 E N 2.195 122.382 120.200 -0.021 0.000 3.466 17 E HA 0.726 nan 4.350 nan 0.000 0.265 17 E C -0.101 176.486 176.600 -0.022 0.000 1.291 17 E CA -1.446 54.944 56.400 -0.017 0.000 1.226 17 E CB 1.573 31.271 29.700 -0.003 0.000 1.404 17 E HN -0.173 8.179 8.360 -0.013 0.000 0.697 18 R N -5.937 114.555 120.500 -0.012 0.000 2.522 18 R HA 0.255 nan 4.340 nan 0.000 0.418 18 R C -0.732 175.572 176.300 0.007 0.000 0.973 18 R CA -0.981 55.112 56.100 -0.012 0.000 1.096 18 R CB 0.802 31.086 30.300 -0.027 0.000 1.449 18 R HN 0.185 8.452 8.270 -0.005 0.000 0.622 19 R N 2.192 122.700 120.500 0.014 0.000 2.297 19 R HA 0.590 nan 4.340 nan 0.000 0.308 19 R C -2.071 174.245 176.300 0.028 0.000 1.029 19 R CA -0.050 56.064 56.100 0.023 0.000 0.929 19 R CB 2.169 32.481 30.300 0.020 0.000 1.046 19 R HN 0.091 8.727 8.270 0.012 -0.359 0.461 20 V N 5.543 125.481 119.914 0.041 0.000 2.409 20 V HA 0.635 nan 4.120 nan 0.000 0.291 20 V C -2.897 173.199 176.094 0.003 0.000 1.020 20 V CA -2.038 60.288 62.300 0.043 0.000 0.848 20 V CB 2.928 34.800 31.823 0.082 0.000 0.990 20 V HN 0.820 9.042 8.190 0.053 0.000 0.430 21 T N 7.840 122.385 114.554 -0.015 0.000 2.916 21 T HA 0.710 nan 4.350 nan 0.000 0.292 21 T C -1.591 173.073 174.700 -0.060 0.000 1.064 21 T CA -1.719 60.346 62.100 -0.059 0.000 1.011 21 T CB 2.105 70.968 68.868 -0.007 0.000 1.152 21 T HN 0.217 8.461 8.240 0.006 0.000 0.510 22 M N 6.081 125.623 119.600 -0.097 0.000 2.016 22 M HA 0.288 nan 4.480 nan 0.000 0.315 22 M C -0.899 175.428 176.300 0.046 0.000 0.930 22 M CA -0.513 54.762 55.300 -0.042 0.000 0.899 22 M CB -0.049 32.488 32.600 -0.105 0.000 1.401 22 M HN 0.844 8.933 8.290 -0.140 0.117 0.386 23 E N 3.040 123.269 120.200 0.048 0.000 2.952 23 E HA -0.578 nan 4.350 nan 0.000 0.355 23 E C -0.040 176.606 176.600 0.078 0.000 1.430 23 E CA 2.538 58.977 56.400 0.065 0.000 1.310 23 E CB -1.654 28.093 29.700 0.078 0.000 1.735 23 E HN 0.799 9.178 8.360 0.032 0.000 0.535 24 N N 1.026 119.789 118.700 0.105 0.000 2.356 24 N HA -0.044 nan 4.740 nan 0.000 0.178 24 N C 0.032 175.648 175.510 0.177 0.000 1.075 24 N CA 0.674 53.787 53.050 0.105 0.000 0.889 24 N CB 0.536 39.069 38.487 0.076 0.000 0.999 24 N HN 0.110 8.559 8.380 0.115 0.000 0.464 25 F N 4.307 124.253 119.950 -0.006 0.000 2.512 25 F HA 0.012 nan 4.527 nan 0.000 0.350 25 F C -1.772 174.012 175.800 -0.027 0.000 1.212 25 F CA -2.505 55.484 58.000 -0.019 0.000 1.099 25 F CB -0.907 38.080 39.000 -0.022 0.000 1.238 25 F HN -0.521 7.908 8.300 0.279 0.038 0.600 26 I N 8.300 129.018 120.570 0.247 0.000 2.372 26 I HA -0.011 nan 4.170 nan 0.000 0.298 26 I C -1.526 174.484 176.117 -0.177 0.000 1.137 26 I CA -0.282 61.022 61.300 0.007 0.000 1.314 26 I CB -0.345 37.687 38.000 0.053 0.000 1.444 26 I HN -0.045 8.378 8.210 0.354 0.000 0.541 27 M N 7.684 126.953 119.600 -0.552 0.000 2.334 27 M HA -0.094 nan 4.480 nan 0.000 0.266 27 M C -0.375 175.471 176.300 -0.758 0.000 1.082 27 M CA 1.524 56.306 55.300 -0.865 0.000 1.141 27 M CB 1.121 33.030 32.600 -1.151 0.000 1.380 27 M HN -0.131 7.878 8.290 -0.469 0.000 0.440 28 H N -2.176 116.816 119.070 -0.130 0.000 2.744 28 H HA 0.375 nan 4.556 nan 0.000 0.339 28 H C -0.887 174.419 175.328 -0.036 0.000 1.004 28 H CA -0.680 55.329 56.048 -0.065 0.000 1.257 28 H CB 1.857 31.583 29.762 -0.059 0.000 1.552 28 H HN 0.152 8.328 8.280 -0.173 0.000 0.522 29 K N 3.497 123.945 120.400 0.081 0.000 2.296 29 K HA -0.139 nan 4.320 nan 0.000 0.200 29 K C -0.809 175.818 176.600 0.045 0.000 1.048 29 K CA 2.590 58.906 56.287 0.049 0.000 0.966 29 K CB 0.631 33.153 32.500 0.037 0.000 0.754 29 K HN 0.501 8.802 8.250 0.085 0.000 0.466 30 N N -3.207 115.527 118.700 0.057 0.000 2.762 30 N HA 0.208 nan 4.740 nan 0.000 0.252 30 N C -0.860 174.660 175.510 0.017 0.000 1.269 30 N CA -0.273 52.794 53.050 0.028 0.000 0.799 30 N CB 0.805 39.305 38.487 0.021 0.000 1.173 30 N HN -0.705 7.726 8.380 0.086 0.000 0.516 31 G N 0.847 109.655 108.800 0.013 0.000 2.531 31 G HA2 0.157 nan 3.960 nan 0.000 0.313 31 G HA3 0.157 nan 3.960 nan 0.000 0.313 31 G C -2.168 172.719 174.900 -0.022 0.000 1.238 31 G CA -0.777 44.322 45.100 -0.003 0.000 0.994 31 G HN 0.352 8.652 8.290 0.018 0.000 0.493 32 K N -1.136 119.249 120.400 -0.026 0.000 2.345 32 K HA 0.197 nan 4.320 nan 0.000 0.255 32 K C -0.817 175.628 176.600 -0.258 0.000 0.934 32 K CA -0.977 55.228 56.287 -0.136 0.000 0.801 32 K CB 1.411 33.843 32.500 -0.114 0.000 1.137 32 K HN -0.145 8.118 8.250 0.023 0.000 0.424 33 K N 3.025 123.205 120.400 -0.365 0.000 2.477 33 K HA 0.102 nan 4.320 nan 0.000 0.208 33 K C -2.002 174.301 176.600 -0.496 0.000 1.117 33 K CA 0.060 56.144 56.287 -0.339 0.000 1.039 33 K CB 1.338 33.768 32.500 -0.117 0.000 0.937 33 K HN 0.571 8.638 8.250 -0.305 0.000 0.570 34 L N -0.745 120.072 121.223 -0.678 0.000 2.333 34 L HA 0.492 nan 4.340 nan 0.000 0.280 34 L C -1.512 174.969 176.870 -0.648 0.000 1.004 34 L CA -0.549 54.031 54.840 -0.433 0.000 0.820 34 L CB 1.843 43.800 42.059 -0.170 0.000 1.247 34 L HN -0.685 7.124 8.230 -0.702 0.000 0.416 35 F N 5.332 125.328 119.950 0.076 0.000 2.569 35 F HA 0.346 nan 4.527 nan 0.000 0.312 35 F C -1.505 174.248 175.800 -0.078 0.000 1.109 35 F CA -1.276 56.730 58.000 0.009 0.000 0.919 35 F CB 3.850 42.831 39.000 -0.032 0.000 1.211 35 F HN 0.536 8.873 8.300 0.063 0.000 0.446 36 Q N 3.236 122.957 119.800 -0.131 0.000 2.354 36 Q HA 0.368 nan 4.340 nan 0.000 0.244 36 Q C -1.127 174.734 176.000 -0.232 0.000 0.969 36 Q CA 0.804 56.211 55.803 -0.660 0.000 0.885 36 Q CB 0.994 29.077 28.738 -1.092 0.000 1.241 36 Q HN 0.263 8.515 8.270 -0.031 0.000 0.461 37 I N 2.904 123.354 120.570 -0.200 0.000 4.557 37 I HA 0.183 nan 4.170 nan 0.000 0.333 37 I C -1.936 174.113 176.117 -0.114 0.000 1.332 37 I CA -0.381 60.853 61.300 -0.110 0.000 1.240 37 I CB 1.597 39.566 38.000 -0.052 0.000 1.312 37 I HN 0.843 8.913 8.210 -0.233 0.000 0.457 38 D N -2.179 118.138 120.400 -0.139 0.000 2.783 38 D HA 0.097 nan 4.640 nan 0.000 0.253 38 D C 0.036 176.252 176.300 -0.141 0.000 1.206 38 D CA -0.225 53.706 54.000 -0.114 0.000 0.740 38 D CB 2.507 43.264 40.800 -0.071 0.000 1.313 38 D HN -0.787 7.470 8.370 -0.188 0.000 0.427 39 T N -1.291 113.150 114.554 -0.189 0.000 2.684 39 T HA -0.306 nan 4.350 nan 0.000 0.267 39 T C 0.551 175.043 174.700 -0.346 0.000 1.032 39 T CA 2.776 64.668 62.100 -0.346 0.000 1.155 39 T CB -0.068 68.464 68.868 -0.560 0.000 0.857 39 T HN 0.329 8.469 8.240 -0.166 0.000 0.457 40 Y N -2.217 118.110 120.300 0.044 0.000 2.672 40 Y HA 0.341 nan 4.550 nan 0.000 0.272 40 Y C -2.128 173.830 175.900 0.096 0.000 1.055 40 Y CA -3.084 55.066 58.100 0.083 0.000 1.151 40 Y CB -0.972 37.529 38.460 0.067 0.000 1.190 40 Y HN -0.445 7.804 8.280 -0.026 0.016 0.574 41 T N -0.580 114.091 114.554 0.196 0.000 3.012 41 T HA 0.631 nan 4.350 nan 0.000 0.330 41 T C -2.310 172.464 174.700 0.123 0.000 1.321 41 T CA -1.050 61.150 62.100 0.166 0.000 1.067 41 T CB 3.062 71.989 68.868 0.098 0.000 1.235 41 T HN 0.185 8.400 8.240 0.103 0.087 0.479 42 G N 2.974 111.895 108.800 0.203 0.000 2.658 42 G HA2 1.071 nan 3.960 nan 0.000 0.292 42 G HA3 1.071 nan 3.960 nan 0.000 0.292 42 G C -3.446 171.553 174.900 0.164 0.000 1.320 42 G CA -1.597 43.633 45.100 0.216 0.000 0.933 42 G HN 0.695 9.110 8.290 0.209 0.000 0.476 43 M N -0.769 118.932 119.600 0.168 0.000 2.378 43 M HA 0.643 nan 4.480 nan 0.000 0.289 43 M C -2.556 173.843 176.300 0.166 0.000 1.136 43 M CA -0.660 54.728 55.300 0.146 0.000 0.917 43 M CB 4.571 37.243 32.600 0.119 0.000 1.669 43 M HN 0.751 9.160 8.290 0.198 0.000 0.461 44 T N 2.715 117.339 114.554 0.117 0.000 2.792 44 T HA 0.724 nan 4.350 nan 0.000 0.280 44 T C -1.465 173.293 174.700 0.097 0.000 0.990 44 T CA -2.112 60.038 62.100 0.082 0.000 0.960 44 T CB 1.279 70.169 68.868 0.038 0.000 0.939 44 T HN 0.746 9.047 8.240 0.101 0.000 0.439 45 I N 6.796 127.441 120.570 0.125 0.000 2.577 45 I HA 0.145 nan 4.170 nan 0.000 0.300 45 I C -1.741 174.422 176.117 0.076 0.000 0.990 45 I CA -0.459 60.917 61.300 0.127 0.000 1.283 45 I CB 1.902 40.043 38.000 0.234 0.000 1.411 45 I HN -0.007 8.265 8.210 0.105 0.000 0.515 46 A N 4.849 127.708 122.820 0.065 0.000 2.518 46 A HA 0.175 nan 4.320 nan 0.000 0.295 46 A C -1.991 175.623 177.584 0.050 0.000 1.052 46 A CA 0.133 52.201 52.037 0.052 0.000 0.824 46 A CB 2.000 21.028 19.000 0.046 0.000 1.325 46 A HN 0.138 8.327 8.150 0.065 0.000 0.394 47 G N 1.117 109.946 108.800 0.047 0.000 2.236 47 G HA2 -0.085 nan 3.960 nan 0.000 0.231 47 G HA3 -0.085 nan 3.960 nan 0.000 0.231 47 G C -2.157 172.769 174.900 0.043 0.000 1.334 47 G CA 0.037 45.164 45.100 0.045 0.000 1.137 47 G HN -0.291 8.027 8.290 0.046 0.000 0.482 48 L N 3.720 124.969 121.223 0.043 0.000 2.530 48 L HA 0.179 nan 4.340 nan 0.000 0.273 48 L C 1.347 178.239 176.870 0.037 0.000 1.141 48 L CA -0.428 54.434 54.840 0.037 0.000 0.905 48 L CB 0.388 42.469 42.059 0.036 0.000 1.202 48 L HN -0.224 8.035 8.230 0.048 0.000 0.473 49 V N 6.189 126.122 119.914 0.032 0.000 2.233 49 V HA -0.507 nan 4.120 nan 0.000 0.252 49 V C 1.778 177.880 176.094 0.013 0.000 1.063 49 V CA 3.421 65.737 62.300 0.027 0.000 1.032 49 V CB -2.084 29.750 31.823 0.019 0.000 0.645 49 V HN 0.358 8.566 8.190 0.031 0.000 0.446 50 G N -1.527 107.277 108.800 0.008 0.000 2.631 50 G HA2 -0.423 nan 3.960 nan 0.000 0.219 50 G HA3 -0.423 nan 3.960 nan 0.000 0.219 50 G C 0.991 175.893 174.900 0.004 0.000 1.214 50 G CA 2.726 47.825 45.100 -0.002 0.000 0.785 50 G HN 0.328 8.625 8.290 0.011 0.000 0.596 51 D N 2.557 122.982 120.400 0.042 0.000 2.104 51 D HA -0.317 nan 4.640 nan 0.000 0.194 51 D C 2.057 178.384 176.300 0.046 0.000 0.994 51 D CA 3.085 57.156 54.000 0.119 0.000 0.830 51 D CB -0.614 40.295 40.800 0.181 0.000 0.959 51 D HN -0.350 8.044 8.370 0.039 0.000 0.452 52 A N -0.549 122.282 122.820 0.019 0.000 1.883 52 A HA -0.381 nan 4.320 nan 0.000 0.217 52 A C 2.285 179.816 177.584 -0.089 0.000 1.186 52 A CA 3.115 55.142 52.037 -0.016 0.000 0.624 52 A CB -0.665 18.356 19.000 0.036 0.000 0.822 52 A HN -0.036 8.137 8.150 0.037 0.000 0.444 53 Q N -1.635 118.111 119.800 -0.090 0.000 1.993 53 Q HA -0.392 nan 4.340 nan 0.000 0.202 53 Q C 2.299 178.154 176.000 -0.241 0.000 0.984 53 Q CA 3.349 59.050 55.803 -0.170 0.000 0.837 53 Q CB -0.017 28.651 28.738 -0.117 0.000 0.902 53 Q HN -0.031 8.213 8.270 -0.044 0.000 0.423 54 V N 0.998 120.775 119.914 -0.228 0.000 2.380 54 V HA -0.366 nan 4.120 nan 0.000 0.251 54 V C 1.578 177.308 176.094 -0.607 0.000 1.063 54 V CA 3.670 65.738 62.300 -0.387 0.000 1.055 54 V CB -0.559 31.063 31.823 -0.335 0.000 0.657 54 V HN -0.514 7.585 8.190 -0.152 0.000 0.455 55 L N -0.861 120.090 121.223 -0.453 0.000 2.046 55 L HA -0.224 nan 4.340 nan 0.000 0.208 55 L C 1.913 178.600 176.870 -0.306 0.000 1.077 55 L CA 2.978 57.545 54.840 -0.455 0.000 0.747 55 L CB -0.845 40.974 42.059 -0.400 0.000 0.896 55 L HN -0.346 7.690 8.230 -0.313 0.006 0.432 56 V N -0.380 119.363 119.914 -0.286 0.000 2.490 56 V HA -0.508 nan 4.120 nan 0.000 0.250 56 V C 1.932 177.880 176.094 -0.243 0.000 1.061 56 V CA 3.668 65.798 62.300 -0.284 0.000 1.064 56 V CB -0.558 30.967 31.823 -0.497 0.000 0.670 56 V HN -0.073 7.863 8.190 -0.289 0.081 0.461 57 R N -0.167 120.189 120.500 -0.240 0.000 2.062 57 R HA -0.368 nan 4.340 nan 0.000 0.231 57 R C 2.190 178.521 176.300 0.052 0.000 1.136 57 R CA 4.086 60.115 56.100 -0.117 0.000 0.948 57 R CB -0.196 30.045 30.300 -0.099 0.000 0.845 57 R HN -0.231 7.855 8.270 -0.300 0.005 0.430 58 Y N -0.827 119.406 120.300 -0.112 0.000 2.081 58 Y HA -0.319 nan 4.550 nan 0.000 0.280 58 Y C 2.585 178.425 175.900 -0.100 0.000 1.163 58 Y CA 1.114 59.158 58.100 -0.094 0.000 1.135 58 Y CB -0.838 37.562 38.460 -0.099 0.000 0.970 58 Y HN -0.226 7.976 8.280 -0.131 0.000 0.498 59 M N -1.200 118.434 119.600 0.056 0.000 2.082 59 M HA -0.495 nan 4.480 nan 0.000 0.258 59 M C 1.963 178.239 176.300 -0.040 0.000 1.069 59 M CA 2.232 57.517 55.300 -0.024 0.000 1.102 59 M CB -0.685 31.873 32.600 -0.070 0.000 1.336 59 M HN -0.081 8.220 8.290 0.017 0.000 0.404 60 K N -1.061 119.309 120.400 -0.051 0.000 2.009 60 K HA -0.430 nan 4.320 nan 0.000 0.210 60 K C 2.062 178.640 176.600 -0.037 0.000 1.049 60 K CA 3.575 59.827 56.287 -0.060 0.000 0.929 60 K CB -0.007 32.445 32.500 -0.080 0.000 0.714 60 K HN -0.232 7.915 8.250 -0.064 0.065 0.440 61 A N -1.995 120.817 122.820 -0.014 0.000 1.873 61 A HA -0.237 nan 4.320 nan 0.000 0.215 61 A C 2.078 179.656 177.584 -0.010 0.000 1.186 61 A CA 3.167 55.199 52.037 -0.010 0.000 0.616 61 A CB -0.910 18.090 19.000 -0.001 0.000 0.823 61 A HN -0.118 8.033 8.150 0.002 0.000 0.442 62 E N -0.774 119.419 120.200 -0.012 0.000 2.070 62 E HA -0.314 nan 4.350 nan 0.000 0.197 62 E C 2.277 178.881 176.600 0.007 0.000 1.004 62 E CA 2.554 58.949 56.400 -0.009 0.000 0.805 62 E CB -0.322 29.365 29.700 -0.022 0.000 0.744 62 E HN -0.089 8.269 8.360 -0.004 0.000 0.451 63 L N -1.074 120.129 121.223 -0.032 0.000 1.976 63 L HA -0.369 nan 4.340 nan 0.000 0.209 63 L C 1.884 178.761 176.870 0.012 0.000 1.071 63 L CA 3.679 58.484 54.840 -0.057 0.000 0.746 63 L CB -0.321 41.683 42.059 -0.091 0.000 0.890 63 L HN -0.227 7.978 8.230 -0.042 0.000 0.432 64 E N -0.474 119.725 120.200 -0.001 0.000 2.070 64 E HA -0.458 nan 4.350 nan 0.000 0.197 64 E C 2.503 179.127 176.600 0.040 0.000 1.004 64 E CA 3.330 59.736 56.400 0.009 0.000 0.805 64 E CB 0.024 29.717 29.700 -0.011 0.000 0.744 64 E HN -0.640 7.709 8.360 -0.020 0.000 0.451 65 L N -0.681 120.566 121.223 0.041 0.000 1.970 65 L HA -0.409 nan 4.340 nan 0.000 0.212 65 L C 1.366 178.291 176.870 0.091 0.000 1.071 65 L CA 3.353 58.221 54.840 0.045 0.000 0.751 65 L CB -0.496 41.582 42.059 0.031 0.000 0.889 65 L HN 0.085 8.330 8.230 0.026 0.000 0.432 66 Y N -1.041 119.242 120.300 -0.029 0.000 2.081 66 Y HA -0.592 nan 4.550 nan 0.000 0.280 66 Y C 1.552 177.440 175.900 -0.019 0.000 1.163 66 Y CA 3.666 61.751 58.100 -0.025 0.000 1.135 66 Y CB -0.319 38.125 38.460 -0.026 0.000 0.970 66 Y HN -0.272 8.132 8.280 0.207 0.000 0.498 67 R N -1.325 119.365 120.500 0.317 0.000 2.096 67 R HA -0.484 nan 4.340 nan 0.000 0.240 67 R C 2.561 178.905 176.300 0.075 0.000 1.139 67 R CA 3.668 59.887 56.100 0.198 0.000 0.952 67 R CB -0.285 30.078 30.300 0.106 0.000 0.854 67 R HN -0.027 8.405 8.270 0.269 0.000 0.436 68 L N -1.475 119.773 121.223 0.042 0.000 2.017 68 L HA -0.251 nan 4.340 nan 0.000 0.208 68 L C 2.462 179.319 176.870 -0.023 0.000 1.073 68 L CA 2.819 57.663 54.840 0.006 0.000 0.745 68 L CB -0.565 41.496 42.059 0.002 0.000 0.894 68 L HN -0.427 7.837 8.230 0.057 0.000 0.432 69 Q N -2.086 117.686 119.800 -0.047 0.000 2.119 69 Q HA -0.255 nan 4.340 nan 0.000 0.201 69 Q C 1.839 177.759 176.000 -0.133 0.000 0.972 69 Q CA 2.363 58.112 55.803 -0.090 0.000 0.847 69 Q CB 0.375 29.046 28.738 -0.113 0.000 0.903 69 Q HN -0.380 7.873 8.270 -0.028 0.000 0.433 70 R N -3.905 116.482 120.500 -0.188 0.000 2.334 70 R HA 0.040 nan 4.340 nan 0.000 0.216 70 R C -0.187 176.067 176.300 -0.076 0.000 0.905 70 R CA -0.321 55.655 56.100 -0.206 0.000 1.064 70 R CB 0.617 30.641 30.300 -0.460 0.000 1.046 70 R HN 0.051 8.212 8.270 -0.181 0.000 0.508 71 R N -3.396 117.085 120.500 -0.033 0.000 4.000 71 R HA -0.377 nan 4.340 nan 0.000 0.348 71 R C -1.646 174.674 176.300 0.034 0.000 1.204 71 R CA 1.060 57.161 56.100 0.002 0.000 0.987 71 R CB -1.614 28.682 30.300 -0.007 0.000 1.446 71 R HN -0.360 7.842 8.270 -0.037 0.047 0.555 72 V N -3.724 116.230 119.914 0.067 0.000 3.147 72 V HA 0.194 nan 4.120 nan 0.000 0.306 72 V C -2.152 174.056 176.094 0.188 0.000 1.209 72 V CA -2.225 60.141 62.300 0.111 0.000 1.023 72 V CB 3.760 35.643 31.823 0.101 0.000 1.059 72 V HN -0.529 7.644 8.190 0.065 0.057 0.435 73 N N 3.142 121.939 118.700 0.162 0.000 2.520 73 N HA 0.083 nan 4.740 nan 0.000 0.273 73 N C -0.835 174.745 175.510 0.117 0.000 1.155 73 N CA 0.388 53.522 53.050 0.139 0.000 0.967 73 N CB 0.535 39.102 38.487 0.133 0.000 1.092 73 N HN 0.046 8.512 8.380 0.143 0.000 0.457 74 M N 3.742 123.301 119.600 -0.070 0.000 2.246 74 M HA 0.156 nan 4.480 nan 0.000 0.350 74 M C -1.850 174.365 176.300 -0.142 0.000 1.406 74 M CA -1.268 53.828 55.300 -0.339 0.000 1.089 74 M CB 0.606 32.681 32.600 -0.876 0.000 1.782 74 M HN 0.311 8.536 8.290 -0.108 0.000 0.457 75 P HA 0.074 nan 4.420 nan 0.000 0.269 75 P C -0.086 177.155 177.300 -0.098 0.000 1.209 75 P CA -0.519 62.562 63.100 -0.031 0.000 0.776 75 P CB 0.623 32.315 31.700 -0.014 0.000 0.876 76 I N 3.008 123.551 120.570 -0.046 0.000 2.163 76 I HA -0.514 nan 4.170 nan 0.000 0.243 76 I C 1.723 177.583 176.117 -0.428 0.000 1.085 76 I CA 3.344 64.572 61.300 -0.120 0.000 1.347 76 I CB -0.849 37.226 38.000 0.125 0.000 1.044 76 I HN -0.090 8.355 8.210 0.050 -0.205 0.408 77 E N -0.487 119.454 120.200 -0.432 0.000 2.209 77 E HA -0.404 nan 4.350 nan 0.000 0.196 77 E C 1.870 178.231 176.600 -0.400 0.000 0.993 77 E CA 3.280 59.333 56.400 -0.578 0.000 0.819 77 E CB -0.263 29.312 29.700 -0.208 0.000 0.745 77 E HN 0.312 8.511 8.360 -0.268 0.000 0.477 78 A N -0.474 122.187 122.820 -0.265 0.000 1.855 78 A HA -0.188 nan 4.320 nan 0.000 0.215 78 A C 1.839 179.278 177.584 -0.241 0.000 1.191 78 A CA 3.093 55.008 52.037 -0.203 0.000 0.613 78 A CB -0.990 17.911 19.000 -0.165 0.000 0.829 78 A HN -0.513 7.379 8.150 -0.224 0.123 0.442 79 V N -0.809 118.942 119.914 -0.272 0.000 2.332 79 V HA -0.460 nan 4.120 nan 0.000 0.248 79 V C 1.324 177.270 176.094 -0.247 0.000 1.055 79 V CA 2.989 65.144 62.300 -0.243 0.000 1.038 79 V CB -0.918 30.780 31.823 -0.209 0.000 0.651 79 V HN -0.064 7.965 8.190 -0.269 0.000 0.450 80 A N -1.772 120.825 122.820 -0.373 0.000 1.865 80 A HA -0.407 nan 4.320 nan 0.000 0.217 80 A C 1.941 179.378 177.584 -0.244 0.000 1.191 80 A CA 3.911 55.712 52.037 -0.393 0.000 0.623 80 A CB -0.891 17.593 19.000 -0.859 0.000 0.826 80 A HN 0.437 8.302 8.150 -0.473 0.001 0.444 81 T N 2.970 117.382 114.554 -0.237 0.000 2.635 81 T HA -0.357 nan 4.350 nan 0.000 0.267 81 T C 1.740 176.382 174.700 -0.098 0.000 1.040 81 T CA 4.630 66.649 62.100 -0.134 0.000 1.156 81 T CB -0.554 68.248 68.868 -0.110 0.000 0.863 81 T HN 0.078 8.023 8.240 -0.305 0.113 0.430 82 L N 1.656 122.814 121.223 -0.108 0.000 1.990 82 L HA -0.321 nan 4.340 nan 0.000 0.213 82 L C 1.255 178.083 176.870 -0.070 0.000 1.072 82 L CA 3.308 58.101 54.840 -0.079 0.000 0.755 82 L CB -0.475 41.529 42.059 -0.092 0.000 0.889 82 L HN 0.015 8.163 8.230 -0.137 0.000 0.432 83 L N -2.156 119.012 121.223 -0.091 0.000 2.079 83 L HA -0.393 nan 4.340 nan 0.000 0.210 83 L C 2.040 178.874 176.870 -0.060 0.000 1.081 83 L CA 2.647 57.437 54.840 -0.083 0.000 0.752 83 L CB -1.525 40.477 42.059 -0.094 0.000 0.896 83 L HN 0.103 8.263 8.230 -0.117 0.000 0.433 84 S N -0.642 115.023 115.700 -0.058 0.000 2.359 84 S HA -0.432 nan 4.470 nan 0.000 0.224 84 S C 2.199 176.786 174.600 -0.023 0.000 1.035 84 S CA 3.902 62.081 58.200 -0.035 0.000 1.018 84 S CB -0.270 62.909 63.200 -0.035 0.000 0.876 84 S HN 0.398 8.578 8.310 -0.078 0.082 0.448 85 N N 1.808 120.492 118.700 -0.026 0.000 2.084 85 N HA -0.328 nan 4.740 nan 0.000 0.190 85 N C 2.371 177.883 175.510 0.002 0.000 1.030 85 N CA 3.665 56.707 53.050 -0.013 0.000 0.849 85 N CB 0.022 38.501 38.487 -0.014 0.000 1.012 85 N HN 0.113 8.470 8.380 -0.037 0.000 0.423 86 M N -0.246 119.354 119.600 -0.000 0.000 2.073 86 M HA -0.500 nan 4.480 nan 0.000 0.258 86 M C 1.965 178.307 176.300 0.070 0.000 1.070 86 M CA 4.333 59.650 55.300 0.027 0.000 1.103 86 M CB 0.123 32.719 32.600 -0.006 0.000 1.321 86 M HN -0.076 8.203 8.290 -0.018 0.000 0.405 87 L N -4.000 117.248 121.223 0.042 0.000 2.027 87 L HA -0.332 nan 4.340 nan 0.000 0.206 87 L C 2.532 179.441 176.870 0.064 0.000 1.074 87 L CA 3.152 58.050 54.840 0.096 0.000 0.745 87 L CB -0.490 41.599 42.059 0.050 0.000 0.898 87 L HN -0.216 8.013 8.230 -0.001 0.000 0.433 88 N N -0.971 117.737 118.700 0.015 0.000 2.120 88 N HA -0.376 nan 4.740 nan 0.000 0.188 88 N C 2.243 177.735 175.510 -0.030 0.000 1.024 88 N CA 3.253 56.289 53.050 -0.024 0.000 0.852 88 N CB -0.045 38.424 38.487 -0.030 0.000 1.003 88 N HN -0.355 8.030 8.380 0.009 0.000 0.424 89 Q N -1.271 118.532 119.800 0.004 0.000 2.376 89 Q HA -0.202 nan 4.340 nan 0.000 0.211 89 Q C 0.616 176.626 176.000 0.017 0.000 0.986 89 Q CA 2.615 58.425 55.803 0.012 0.000 0.886 89 Q CB 0.336 29.093 28.738 0.031 0.000 0.927 89 Q HN -0.252 8.027 8.270 0.015 0.000 0.457 90 V N -1.392 118.536 119.914 0.024 0.000 2.991 90 V HA 0.362 nan 4.120 nan 0.000 0.355 90 V C -0.001 176.079 176.094 -0.024 0.000 1.384 90 V CA -1.401 60.912 62.300 0.021 0.000 1.171 90 V CB -0.163 31.692 31.823 0.053 0.000 1.190 90 V HN -0.525 7.514 8.190 0.037 0.173 0.540 91 K N 2.649 122.985 120.400 -0.108 0.000 2.218 91 K HA -0.297 nan 4.320 nan 0.000 0.205 91 K C 0.411 176.891 176.600 -0.200 0.000 1.046 91 K CA 2.931 59.101 56.287 -0.195 0.000 0.933 91 K CB -0.446 31.848 32.500 -0.344 0.000 0.728 91 K HN 0.182 8.266 8.250 -0.116 0.097 0.454 92 Y N -3.928 116.373 120.300 0.002 0.000 2.546 92 Y HA -0.033 nan 4.550 nan 0.000 0.287 92 Y C -0.242 175.646 175.900 -0.020 0.000 1.158 92 Y CA 0.416 58.512 58.100 -0.006 0.000 1.307 92 Y CB 0.163 38.621 38.460 -0.004 0.000 1.036 92 Y HN -0.468 7.722 8.280 -0.095 0.034 0.532 93 M N -0.688 118.959 119.600 0.079 0.000 3.600 93 M HA 0.196 nan 4.480 nan 0.000 0.397 93 M C -2.606 173.648 176.300 -0.078 0.000 1.860 93 M CA -1.250 54.050 55.300 0.001 0.000 0.514 93 M CB 2.173 34.765 32.600 -0.013 0.000 1.473 93 M HN -0.234 7.906 8.290 0.040 0.174 0.485 94 P HA 0.013 nan 4.420 nan 0.000 0.270 94 P C -1.580 175.661 177.300 -0.099 0.000 1.223 94 P CA -0.233 62.840 63.100 -0.045 0.000 0.785 94 P CB 0.610 32.314 31.700 0.007 0.000 0.923 95 Y N -0.208 120.090 120.300 -0.004 0.000 2.585 95 Y HA -0.037 nan 4.550 nan 0.000 0.354 95 Y C 0.202 176.098 175.900 -0.007 0.000 1.024 95 Y CA -0.512 57.581 58.100 -0.010 0.000 1.321 95 Y CB -0.137 38.311 38.460 -0.019 0.000 1.151 95 Y HN 0.205 8.625 8.280 0.234 0.000 0.525 96 M N 6.216 125.872 119.600 0.093 0.000 3.282 96 M HA -0.073 nan 4.480 nan 0.000 0.242 96 M C -1.668 174.679 176.300 0.079 0.000 1.568 96 M CA 0.958 56.299 55.300 0.068 0.000 1.668 96 M CB -2.039 30.583 32.600 0.038 0.000 1.236 96 M HN 0.147 8.631 8.290 0.044 -0.168 0.527 97 V N 2.208 122.174 119.914 0.087 0.000 3.188 97 V HA 0.657 nan 4.120 nan 0.000 0.305 97 V C -2.958 173.167 176.094 0.052 0.000 1.232 97 V CA -1.877 60.464 62.300 0.067 0.000 1.043 97 V CB 4.847 36.711 31.823 0.069 0.000 1.068 97 V HN 0.184 8.412 8.190 0.093 0.017 0.439 98 Q N 1.553 121.380 119.800 0.045 0.000 2.294 98 Q HA 0.435 nan 4.340 nan 0.000 0.264 98 Q C -1.381 174.645 176.000 0.043 0.000 0.992 98 Q CA -0.921 54.907 55.803 0.042 0.000 0.747 98 Q CB 2.885 31.649 28.738 0.043 0.000 1.262 98 Q HN 0.108 8.406 8.270 0.046 0.000 0.452 99 L N 5.238 126.484 121.223 0.038 0.000 2.352 99 L HA 0.581 nan 4.340 nan 0.000 0.269 99 L C -1.793 175.112 176.870 0.057 0.000 1.034 99 L CA -1.226 53.639 54.840 0.042 0.000 0.806 99 L CB 2.632 44.703 42.059 0.020 0.000 1.244 99 L HN 0.242 8.493 8.230 0.035 0.000 0.447 100 L N 0.790 122.054 121.223 0.067 0.000 2.476 100 L HA 0.640 nan 4.340 nan 0.000 0.269 100 L C -2.610 174.319 176.870 0.097 0.000 0.965 100 L CA -0.380 54.510 54.840 0.083 0.000 0.845 100 L CB 3.543 45.641 42.059 0.065 0.000 1.259 100 L HN -0.247 8.023 8.230 0.067 0.000 0.403 101 V N 7.480 127.473 119.914 0.131 0.000 2.443 101 V HA 0.800 nan 4.120 nan 0.000 0.293 101 V C -2.199 174.015 176.094 0.199 0.000 1.021 101 V CA -2.479 59.898 62.300 0.130 0.000 0.848 101 V CB 3.420 35.281 31.823 0.065 0.000 0.998 101 V HN 0.743 9.033 8.190 0.166 0.000 0.424 102 G N 7.274 116.179 108.800 0.175 0.000 2.537 102 G HA2 0.906 nan 3.960 nan 0.000 0.308 102 G HA3 0.906 nan 3.960 nan 0.000 0.308 102 G C -2.527 172.488 174.900 0.191 0.000 1.237 102 G CA -1.834 43.384 45.100 0.196 0.000 0.968 102 G HN 0.181 8.563 8.290 0.152 0.000 0.481 103 G N -1.405 107.512 108.800 0.195 0.000 2.325 103 G HA2 0.568 nan 3.960 nan 0.000 0.295 103 G HA3 0.568 nan 3.960 nan 0.000 0.295 103 G C -3.494 171.494 174.900 0.146 0.000 1.274 103 G CA 0.736 45.947 45.100 0.185 0.000 0.857 103 G HN 0.397 8.809 8.290 0.203 0.000 0.499 104 I N -0.681 119.966 120.570 0.128 0.000 2.611 104 I HA 0.454 nan 4.170 nan 0.000 0.287 104 I C -2.454 173.677 176.117 0.023 0.000 1.184 104 I CA -1.700 59.621 61.300 0.035 0.000 1.054 104 I CB 2.059 40.026 38.000 -0.054 0.000 1.257 104 I HN -0.247 8.067 8.210 0.173 0.000 0.435 105 D N 7.235 127.683 120.400 0.081 0.000 2.910 105 D HA 0.024 nan 4.640 nan 0.000 0.241 105 D C 0.549 176.862 176.300 0.023 0.000 1.346 105 D CA 0.808 54.853 54.000 0.075 0.000 1.227 105 D CB -0.371 40.516 40.800 0.145 0.000 0.926 105 D HN -0.185 8.262 8.370 0.129 0.000 0.212 106 T N -1.028 113.572 114.554 0.076 0.000 2.985 106 T HA 0.070 nan 4.350 nan 0.000 0.266 106 T C -0.236 174.469 174.700 0.009 0.000 1.076 106 T CA 0.799 62.926 62.100 0.045 0.000 1.135 106 T CB 0.082 68.997 68.868 0.078 0.000 0.890 106 T HN 0.000 8.320 8.240 0.132 0.000 0.480 107 A N 0.413 123.227 122.820 -0.010 0.000 2.606 107 A HA 0.490 nan 4.320 nan 0.000 0.293 107 A C -3.342 173.973 177.584 -0.450 0.000 1.082 107 A CA -1.819 50.121 52.037 -0.162 0.000 0.685 107 A CB 1.022 19.953 19.000 -0.115 0.000 1.284 107 A HN -0.278 8.207 8.150 0.062 -0.298 0.408 108 P HA 0.264 nan 4.420 nan 0.000 0.269 108 P C -1.479 175.383 177.300 -0.730 0.000 1.217 108 P CA 0.466 63.346 63.100 -0.367 0.000 0.783 108 P CB 0.448 32.046 31.700 -0.170 0.000 0.898 109 H N -2.130 116.992 119.070 0.087 0.000 3.064 109 H HA 0.351 nan 4.556 nan 0.000 0.352 109 H C -2.144 173.259 175.328 0.124 0.000 1.260 109 H CA -0.773 55.339 56.048 0.107 0.000 1.160 109 H CB 4.058 34.018 29.762 0.330 0.000 1.879 109 H HN 0.640 8.920 8.280 0.001 0.000 0.544 110 V N 0.323 120.324 119.914 0.144 0.000 2.697 110 V HA 0.485 nan 4.120 nan 0.000 0.300 110 V C -2.701 173.381 176.094 -0.020 0.000 1.115 110 V CA -0.711 61.671 62.300 0.137 0.000 0.912 110 V CB 2.437 34.284 31.823 0.040 0.000 1.024 110 V HN 0.577 8.714 8.190 -0.088 0.000 0.431 111 F N 8.120 128.092 119.950 0.036 0.000 2.495 111 F HA 0.787 nan 4.527 nan 0.000 0.327 111 F C -1.544 174.261 175.800 0.008 0.000 1.103 111 F CA -2.708 55.300 58.000 0.013 0.000 0.949 111 F CB 3.705 42.705 39.000 0.001 0.000 1.142 111 F HN 0.947 9.447 8.300 0.522 0.113 0.457 112 S N 1.913 117.706 115.700 0.155 0.000 2.429 112 S HA 0.612 nan 4.470 nan 0.000 0.302 112 S C -1.463 173.198 174.600 0.102 0.000 1.115 112 S CA -1.641 56.618 58.200 0.097 0.000 1.095 112 S CB 0.388 63.617 63.200 0.049 0.000 0.987 112 S HN 0.737 9.114 8.310 0.112 0.000 0.474 113 I N 7.143 127.760 120.570 0.079 0.000 2.569 113 I HA 0.711 nan 4.170 nan 0.000 0.296 113 I C -1.759 174.381 176.117 0.038 0.000 1.028 113 I CA -2.593 58.740 61.300 0.055 0.000 1.082 113 I CB 2.625 40.646 38.000 0.034 0.000 1.264 113 I HN 0.497 8.751 8.210 0.074 0.000 0.429 114 D N 3.732 124.150 120.400 0.029 0.000 2.340 114 D HA 0.473 nan 4.640 nan 0.000 0.243 114 D C 0.466 176.781 176.300 0.025 0.000 0.988 114 D CA -1.702 52.313 54.000 0.025 0.000 0.959 114 D CB 1.739 42.549 40.800 0.018 0.000 1.226 114 D HN 0.435 8.822 8.370 0.027 0.000 0.509 115 A N -1.615 121.224 122.820 0.032 0.000 2.245 115 A HA -0.219 nan 4.320 nan 0.000 0.217 115 A C 0.393 177.997 177.584 0.032 0.000 1.171 115 A CA 2.526 54.591 52.037 0.047 0.000 0.688 115 A CB -0.728 18.302 19.000 0.050 0.000 0.781 115 A HN 0.583 8.752 8.150 0.031 0.000 0.479 116 A N -5.772 117.052 122.820 0.006 0.000 2.390 116 A HA 0.203 nan 4.320 nan 0.000 0.232 116 A C 0.248 177.820 177.584 -0.019 0.000 1.233 116 A CA -0.711 51.313 52.037 -0.022 0.000 0.907 116 A CB 0.506 19.483 19.000 -0.038 0.000 0.967 116 A HN -0.331 8.019 8.150 0.008 -0.196 0.512 117 G N -1.528 107.271 108.800 -0.001 0.000 2.141 117 G HA2 -0.261 nan 3.960 nan 0.000 0.242 117 G HA3 -0.261 nan 3.960 nan 0.000 0.242 117 G C -0.465 174.434 174.900 -0.002 0.000 0.982 117 G CA -0.111 44.986 45.100 -0.004 0.000 0.662 117 G HN 0.132 8.286 8.290 0.009 0.141 0.527 118 G N -0.640 108.162 108.800 0.003 0.000 2.358 118 G HA2 0.095 nan 3.960 nan 0.000 0.273 118 G HA3 0.095 nan 3.960 nan 0.000 0.273 118 G C -2.448 172.470 174.900 0.029 0.000 1.215 118 G CA -0.375 44.731 45.100 0.011 0.000 0.910 118 G HN -0.259 8.308 8.290 0.003 -0.275 0.467 119 S N 2.924 118.651 115.700 0.045 0.000 2.502 119 S HA 0.744 nan 4.470 nan 0.000 0.304 119 S C -1.301 173.375 174.600 0.127 0.000 1.097 119 S CA -1.585 56.673 58.200 0.096 0.000 1.045 119 S CB 1.629 64.881 63.200 0.086 0.000 1.019 119 S HN -0.135 8.198 8.310 0.037 0.000 0.481 120 V N 4.775 124.774 119.914 0.141 0.000 2.891 120 V HA 0.412 nan 4.120 nan 0.000 0.304 120 V C -2.618 173.443 176.094 -0.055 0.000 1.171 120 V CA -0.884 61.451 62.300 0.058 0.000 0.943 120 V CB 4.267 36.092 31.823 0.002 0.000 1.037 120 V HN 0.657 8.937 8.190 0.151 0.000 0.427 121 E N 6.648 126.687 120.200 -0.268 0.000 2.283 121 E HA 0.659 nan 4.350 nan 0.000 0.271 121 E C -1.659 174.747 176.600 -0.323 0.000 1.031 121 E CA -0.591 55.436 56.400 -0.621 0.000 0.868 121 E CB 2.143 31.199 29.700 -1.074 0.000 1.094 121 E HN 0.287 8.542 8.360 -0.176 0.000 0.401 122 D N 3.108 123.333 120.400 -0.292 0.000 2.798 122 D HA 0.233 nan 4.640 nan 0.000 0.308 122 D C -0.178 176.018 176.300 -0.173 0.000 1.187 122 D CA -1.208 52.665 54.000 -0.212 0.000 1.033 122 D CB 2.931 43.589 40.800 -0.237 0.000 1.445 122 D HN -0.226 7.936 8.370 -0.347 0.000 0.550 123 I N -5.095 115.384 120.570 -0.151 0.000 3.860 123 I HA 0.165 nan 4.170 nan 0.000 0.319 123 I C -2.012 174.092 176.117 -0.022 0.000 1.279 123 I CA 0.528 61.805 61.300 -0.038 0.000 1.220 123 I CB 0.262 38.316 38.000 0.090 0.000 1.027 123 I HN 0.167 8.247 8.210 -0.216 0.000 0.428 124 Y N -5.869 114.298 120.300 -0.222 0.000 2.717 124 Y HA 0.433 nan 4.550 nan 0.000 0.345 124 Y C -2.991 172.794 175.900 -0.193 0.000 1.187 124 Y CA -1.693 56.241 58.100 -0.276 0.000 1.128 124 Y CB 1.996 40.153 38.460 -0.504 0.000 1.360 124 Y HN -1.022 7.011 8.280 -0.335 0.046 0.467 125 A N -0.458 122.311 122.820 -0.085 0.000 2.594 125 A HA 0.310 nan 4.320 nan 0.000 0.296 125 A C -2.992 174.485 177.584 -0.179 0.000 1.056 125 A CA 0.439 52.382 52.037 -0.157 0.000 0.693 125 A CB 3.495 22.463 19.000 -0.054 0.000 1.278 125 A HN 0.814 8.963 8.150 -0.002 0.000 0.408 126 S N -0.880 114.620 115.700 -0.333 0.000 2.600 126 S HA 0.816 nan 4.470 nan 0.000 0.300 126 S C -0.867 173.728 174.600 -0.008 0.000 1.087 126 S CA -1.935 56.136 58.200 -0.215 0.000 0.965 126 S CB 1.667 64.645 63.200 -0.371 0.000 1.089 126 S HN -0.339 7.704 8.310 -0.444 0.000 0.496 127 T N 4.545 119.109 114.554 0.016 0.000 2.900 127 T HA 0.527 nan 4.350 nan 0.000 0.303 127 T C -2.018 172.711 174.700 0.050 0.000 1.142 127 T CA -0.701 61.433 62.100 0.056 0.000 1.007 127 T CB 2.349 71.246 68.868 0.049 0.000 1.156 127 T HN 0.666 8.793 8.240 -0.008 0.108 0.490 128 G N 4.984 113.817 108.800 0.056 0.000 2.541 128 G HA2 -0.274 nan 3.960 nan 0.000 0.686 128 G HA3 -0.274 nan 3.960 nan 0.000 0.686 128 G C -0.406 174.527 174.900 0.054 0.000 1.286 128 G CA 0.013 45.143 45.100 0.051 0.000 0.894 128 G HN -0.322 8.004 8.290 0.060 0.000 0.575 129 S N 3.324 119.058 115.700 0.058 0.000 2.389 129 S HA -0.312 nan 4.470 nan 0.000 0.231 129 S C 1.235 175.890 174.600 0.090 0.000 1.052 129 S CA 2.796 61.036 58.200 0.067 0.000 1.053 129 S CB -0.113 63.133 63.200 0.076 0.000 0.886 129 S HN 0.203 8.546 8.310 0.055 0.000 0.456 130 G N -1.464 107.412 108.800 0.127 0.000 3.371 130 G HA2 0.284 nan 3.960 nan 0.000 0.248 130 G HA3 0.284 nan 3.960 nan 0.000 0.248 130 G C 0.679 175.648 174.900 0.115 0.000 1.161 130 G CA -0.710 44.524 45.100 0.224 0.000 0.796 130 G HN -0.703 7.628 8.290 0.106 0.022 0.539 131 S N 3.134 118.867 115.700 0.055 0.000 2.372 131 S HA -0.247 nan 4.470 nan 0.000 0.227 131 S C -0.655 174.031 174.600 0.144 0.000 1.044 131 S CA 5.581 63.845 58.200 0.108 0.000 1.050 131 S CB -2.027 61.273 63.200 0.166 0.000 0.901 131 S HN 0.428 8.590 8.310 0.052 0.179 0.447 132 P HA -0.209 nan 4.420 nan 0.000 0.213 132 P C 1.552 178.801 177.300 -0.086 0.000 1.170 132 P CA 2.898 65.901 63.100 -0.162 0.000 0.902 132 P CB -0.222 31.179 31.700 -0.498 0.000 0.789 133 F N -4.817 115.195 119.950 0.103 0.000 2.091 133 F HA -0.325 nan 4.527 nan 0.000 0.299 133 F C 2.306 178.147 175.800 0.068 0.000 1.103 133 F CA 3.097 61.140 58.000 0.072 0.000 1.228 133 F CB -1.427 37.601 39.000 0.045 0.000 0.984 133 F HN -0.744 7.025 8.300 -0.885 0.000 0.477 134 V N -0.802 119.240 119.914 0.214 0.000 2.427 134 V HA -0.422 nan 4.120 nan 0.000 0.248 134 V C 1.199 177.329 176.094 0.059 0.000 1.051 134 V CA 3.699 66.051 62.300 0.087 0.000 1.048 134 V CB -0.731 31.095 31.823 0.004 0.000 0.666 134 V HN -0.595 7.726 8.190 0.218 0.000 0.456 135 Y N -0.350 119.992 120.300 0.071 0.000 2.256 135 Y HA -0.371 nan 4.550 nan 0.000 0.288 135 Y C 2.206 178.160 175.900 0.089 0.000 1.155 135 Y CA 4.232 62.389 58.100 0.094 0.000 1.203 135 Y CB -0.696 37.791 38.460 0.044 0.000 0.980 135 Y HN 0.454 8.795 8.280 0.214 0.067 0.530 136 G N -0.922 108.014 108.800 0.226 0.000 2.484 136 G HA2 -0.466 nan 3.960 nan 0.000 0.215 136 G HA3 -0.466 nan 3.960 nan 0.000 0.215 136 G C 0.735 175.708 174.900 0.122 0.000 1.219 136 G CA 1.998 47.194 45.100 0.161 0.000 0.791 136 G HN 0.236 8.543 8.290 0.222 0.116 0.550 137 V N 0.675 120.648 119.914 0.098 0.000 2.490 137 V HA -0.281 nan 4.120 nan 0.000 0.250 137 V C 1.633 177.738 176.094 0.019 0.000 1.061 137 V CA 2.718 65.050 62.300 0.053 0.000 1.064 137 V CB -0.675 31.171 31.823 0.037 0.000 0.670 137 V HN -0.607 7.654 8.190 0.119 0.000 0.461 138 L N 0.584 121.802 121.223 -0.007 0.000 2.027 138 L HA -0.301 nan 4.340 nan 0.000 0.206 138 L C 2.031 178.869 176.870 -0.052 0.000 1.074 138 L CA 3.141 57.897 54.840 -0.141 0.000 0.745 138 L CB -0.966 40.918 42.059 -0.291 0.000 0.898 138 L HN 0.220 8.451 8.230 0.023 0.013 0.433 139 E N -1.016 119.255 120.200 0.119 0.000 2.150 139 E HA -0.295 nan 4.350 nan 0.000 0.193 139 E C 2.073 178.743 176.600 0.117 0.000 0.985 139 E CA 2.666 59.182 56.400 0.192 0.000 0.814 139 E CB -0.402 29.431 29.700 0.221 0.000 0.752 139 E HN -0.136 8.217 8.360 0.167 0.107 0.466 140 S N -1.638 114.110 115.700 0.080 0.000 2.395 140 S HA -0.085 nan 4.470 nan 0.000 0.225 140 S C 1.287 175.906 174.600 0.032 0.000 1.027 140 S CA 2.285 60.517 58.200 0.054 0.000 0.965 140 S CB 0.636 63.865 63.200 0.048 0.000 0.812 140 S HN -0.244 7.996 8.310 0.081 0.119 0.482 141 Q N -2.658 117.155 119.800 0.021 0.000 2.140 141 Q HA 0.101 nan 4.340 nan 0.000 0.227 141 Q C -0.869 175.120 176.000 -0.018 0.000 0.798 141 Q CA -0.635 55.166 55.803 -0.004 0.000 0.987 141 Q CB 2.453 31.185 28.738 -0.009 0.000 1.161 141 Q HN -0.340 7.845 8.270 0.023 0.099 0.480 142 Y N 1.856 122.073 120.300 -0.139 0.000 2.359 142 Y HA -0.177 nan 4.550 nan 0.000 0.330 142 Y C -1.408 174.429 175.900 -0.105 0.000 1.143 142 Y CA 0.769 58.755 58.100 -0.190 0.000 1.318 142 Y CB 0.653 38.866 38.460 -0.412 0.000 1.234 142 Y HN -0.366 7.960 8.280 0.077 0.000 0.522 143 S N 7.506 122.542 115.700 -1.106 0.000 2.619 143 S HA 0.304 nan 4.470 nan 0.000 0.280 143 S C 0.263 174.305 174.600 -0.931 0.000 1.150 143 S CA -2.296 55.393 58.200 -0.851 0.000 0.978 143 S CB 1.714 64.692 63.200 -0.370 0.000 1.041 143 S HN -0.217 7.519 8.310 -0.958 0.000 0.485 144 E N 7.126 126.922 120.200 -0.673 0.000 2.331 144 E HA -0.319 nan 4.350 nan 0.000 0.199 144 E C 0.919 177.418 176.600 -0.168 0.000 1.008 144 E CA 2.322 58.559 56.400 -0.272 0.000 0.843 144 E CB -0.787 28.879 29.700 -0.055 0.000 0.761 144 E HN 0.726 8.745 8.360 -0.568 0.000 0.507 145 K N -2.190 118.097 120.400 -0.189 0.000 2.504 145 K HA -0.081 nan 4.320 nan 0.000 0.199 145 K C 0.049 176.583 176.600 -0.110 0.000 1.028 145 K CA -0.684 55.533 56.287 -0.117 0.000 1.164 145 K CB -0.612 31.829 32.500 -0.099 0.000 0.877 145 K HN -0.711 7.331 8.250 -0.247 0.061 0.508 146 M N -1.003 118.518 119.600 -0.132 0.000 2.288 146 M HA -0.014 nan 4.480 nan 0.000 0.334 146 M C 0.307 176.576 176.300 -0.051 0.000 1.150 146 M CA 0.121 55.366 55.300 -0.093 0.000 1.118 146 M CB 1.390 33.930 32.600 -0.100 0.000 1.501 146 M HN -0.628 7.458 8.290 -0.176 0.099 0.462 147 T N -2.169 112.361 114.554 -0.040 0.000 2.899 147 T HA 0.265 nan 4.350 nan 0.000 0.284 147 T C 1.003 175.691 174.700 -0.020 0.000 1.004 147 T CA -1.538 60.545 62.100 -0.028 0.000 1.043 147 T CB 1.941 70.793 68.868 -0.027 0.000 1.013 147 T HN -0.016 8.488 8.240 -0.044 -0.291 0.518 148 V N 1.246 121.150 119.914 -0.017 0.000 2.568 148 V HA -0.262 nan 4.120 nan 0.000 0.253 148 V C 0.876 176.958 176.094 -0.019 0.000 1.072 148 V CA 3.542 65.832 62.300 -0.016 0.000 1.084 148 V CB -0.234 31.578 31.823 -0.018 0.000 0.676 148 V HN 0.634 8.814 8.190 -0.018 0.000 0.469 149 D N -1.787 118.601 120.400 -0.020 0.000 2.137 149 D HA -0.190 nan 4.640 nan 0.000 0.202 149 D C 1.940 178.227 176.300 -0.022 0.000 0.970 149 D CA 3.871 57.858 54.000 -0.021 0.000 0.837 149 D CB 0.059 40.847 40.800 -0.020 0.000 0.981 149 D HN -0.566 7.756 8.370 -0.020 0.036 0.475 150 E N 0.145 120.331 120.200 -0.023 0.000 2.085 150 E HA -0.353 nan 4.350 nan 0.000 0.194 150 E C 2.325 178.913 176.600 -0.020 0.000 0.994 150 E CA 2.493 58.878 56.400 -0.025 0.000 0.801 150 E CB -0.085 29.594 29.700 -0.034 0.000 0.743 150 E HN -0.187 8.088 8.360 -0.024 0.070 0.453 151 G N -0.630 108.163 108.800 -0.012 0.000 2.514 151 G HA2 -0.371 nan 3.960 nan 0.000 0.217 151 G HA3 -0.371 nan 3.960 nan 0.000 0.217 151 G C 0.759 175.651 174.900 -0.014 0.000 1.198 151 G CA 2.146 47.246 45.100 0.000 0.000 0.780 151 G HN 0.285 8.565 8.290 -0.014 0.002 0.565 152 V N 2.071 121.971 119.914 -0.022 0.000 2.370 152 V HA -0.506 nan 4.120 nan 0.000 0.252 152 V C 1.504 177.581 176.094 -0.027 0.000 1.068 152 V CA 3.124 65.406 62.300 -0.030 0.000 1.061 152 V CB -0.306 31.497 31.823 -0.033 0.000 0.656 152 V HN -0.455 7.722 8.190 -0.021 0.000 0.455 153 D N -0.125 120.261 120.400 -0.024 0.000 2.077 153 D HA -0.284 nan 4.640 nan 0.000 0.196 153 D C 1.908 178.195 176.300 -0.023 0.000 0.986 153 D CA 4.179 58.165 54.000 -0.022 0.000 0.829 153 D CB -0.255 40.532 40.800 -0.021 0.000 0.983 153 D HN -0.721 7.628 8.370 -0.023 0.007 0.453 154 L N 0.168 121.378 121.223 -0.021 0.000 2.010 154 L HA -0.455 nan 4.340 nan 0.000 0.219 154 L C 1.667 178.519 176.870 -0.031 0.000 1.077 154 L CA 3.410 58.237 54.840 -0.022 0.000 0.773 154 L CB -0.400 41.651 42.059 -0.013 0.000 0.892 154 L HN -0.129 8.089 8.230 -0.020 0.000 0.436 155 V N -0.798 119.094 119.914 -0.035 0.000 2.287 155 V HA -0.552 nan 4.120 nan 0.000 0.248 155 V C 2.050 178.123 176.094 -0.034 0.000 1.053 155 V CA 4.806 67.080 62.300 -0.043 0.000 1.027 155 V CB -0.866 30.930 31.823 -0.045 0.000 0.646 155 V HN -0.020 8.150 8.190 -0.030 0.002 0.447 156 I N -1.624 118.929 120.570 -0.029 0.000 2.208 156 I HA -0.664 nan 4.170 nan 0.000 0.245 156 I C 2.098 178.203 176.117 -0.020 0.000 1.097 156 I CA 4.211 65.496 61.300 -0.025 0.000 1.363 156 I CB -0.613 37.373 38.000 -0.023 0.000 1.051 156 I HN -0.341 7.788 8.210 -0.030 0.064 0.413 157 R N -1.133 119.355 120.500 -0.019 0.000 2.082 157 R HA -0.433 nan 4.340 nan 0.000 0.234 157 R C 2.093 178.388 176.300 -0.009 0.000 1.136 157 R CA 3.748 59.840 56.100 -0.014 0.000 0.935 157 R CB -0.471 29.820 30.300 -0.013 0.000 0.842 157 R HN 0.286 8.474 8.270 -0.021 0.069 0.430 158 A N 0.025 122.838 122.820 -0.012 0.000 1.881 158 A HA -0.328 nan 4.320 nan 0.000 0.219 158 A C 2.265 179.856 177.584 0.013 0.000 1.215 158 A CA 3.125 55.160 52.037 -0.003 0.000 0.648 158 A CB -0.882 18.099 19.000 -0.032 0.000 0.832 158 A HN 0.381 8.409 8.150 -0.021 0.109 0.455 159 I N -2.891 117.679 120.570 -0.001 0.000 2.226 159 I HA -0.622 nan 4.170 nan 0.000 0.245 159 I C 2.137 178.257 176.117 0.005 0.000 1.100 159 I CA 4.016 65.320 61.300 0.007 0.000 1.374 159 I CB -0.358 37.638 38.000 -0.007 0.000 1.057 159 I HN 0.145 8.347 8.210 -0.014 0.000 0.413 160 S N 0.337 116.033 115.700 -0.006 0.000 2.370 160 S HA -0.424 nan 4.470 nan 0.000 0.226 160 S C 1.910 176.496 174.600 -0.022 0.000 1.033 160 S CA 4.170 62.361 58.200 -0.014 0.000 1.011 160 S CB -0.675 62.515 63.200 -0.016 0.000 0.852 160 S HN 0.035 8.273 8.310 -0.009 0.067 0.457 161 A N 0.373 123.185 122.820 -0.013 0.000 1.851 161 A HA -0.298 nan 4.320 nan 0.000 0.216 161 A C 1.768 179.313 177.584 -0.065 0.000 1.195 161 A CA 2.944 54.965 52.037 -0.027 0.000 0.622 161 A CB -0.863 18.146 19.000 0.014 0.000 0.831 161 A HN 0.113 8.260 8.150 -0.002 0.002 0.444 162 A N -2.472 120.364 122.820 0.025 0.000 1.978 162 A HA -0.349 nan 4.320 nan 0.000 0.220 162 A C 2.103 179.664 177.584 -0.040 0.000 1.170 162 A CA 2.917 55.000 52.037 0.077 0.000 0.636 162 A CB -0.814 18.323 19.000 0.227 0.000 0.810 162 A HN -0.139 8.047 8.150 0.059 0.000 0.448 163 K N -3.585 116.798 120.400 -0.029 0.000 2.103 163 K HA -0.330 nan 4.320 nan 0.000 0.207 163 K C 2.088 178.639 176.600 -0.082 0.000 1.048 163 K CA 2.872 59.138 56.287 -0.036 0.000 0.930 163 K CB -0.366 32.120 32.500 -0.022 0.000 0.716 163 K HN -0.022 8.126 8.250 -0.011 0.096 0.444 164 Q N -2.832 116.893 119.800 -0.126 0.000 2.123 164 Q HA -0.137 nan 4.340 nan 0.000 0.199 164 Q C 1.859 177.724 176.000 -0.226 0.000 0.966 164 Q CA 2.122 57.837 55.803 -0.148 0.000 0.845 164 Q CB 0.212 28.867 28.738 -0.137 0.000 0.907 164 Q HN -0.543 7.524 8.270 -0.118 0.132 0.439 165 R N -3.654 116.587 120.500 -0.432 0.000 2.362 165 R HA 0.162 nan 4.340 nan 0.000 0.227 165 R C -0.940 175.102 176.300 -0.429 0.000 0.905 165 R CA -0.928 54.789 56.100 -0.639 0.000 1.067 165 R CB 0.584 30.052 30.300 -1.386 0.000 1.078 165 R HN -0.695 7.291 8.270 -0.473 0.000 0.516 166 D N -1.327 118.964 120.400 -0.182 0.000 2.402 166 D HA 0.230 nan 4.640 nan 0.000 0.252 166 D C 0.144 176.464 176.300 0.034 0.000 1.294 166 D CA -1.138 52.891 54.000 0.048 0.000 0.948 166 D CB 1.298 42.230 40.800 0.221 0.000 1.202 166 D HN -0.596 7.610 8.370 -0.188 0.051 0.561 167 S N 5.983 121.703 115.700 0.034 0.000 2.465 167 S HA -0.283 nan 4.470 nan 0.000 0.241 167 S C 1.336 175.960 174.600 0.040 0.000 1.000 167 S CA 2.578 60.796 58.200 0.029 0.000 0.964 167 S CB -0.081 63.138 63.200 0.032 0.000 0.763 167 S HN 0.588 8.924 8.310 0.043 0.000 0.512 168 A N 0.774 123.627 122.820 0.056 0.000 2.169 168 A HA 0.063 nan 4.320 nan 0.000 0.212 168 A C -0.534 177.079 177.584 0.048 0.000 1.153 168 A CA 0.602 52.671 52.037 0.053 0.000 0.756 168 A CB 0.169 19.207 19.000 0.062 0.000 0.813 168 A HN -0.484 7.922 8.150 0.071 -0.214 0.471 169 S N -3.394 112.335 115.700 0.049 0.000 2.578 169 S HA 0.411 nan 4.470 nan 0.000 0.301 169 S C -1.395 173.219 174.600 0.024 0.000 1.091 169 S CA -0.660 57.564 58.200 0.040 0.000 1.032 169 S CB 2.001 65.235 63.200 0.055 0.000 1.064 169 S HN -0.278 7.892 8.310 0.051 0.170 0.508 170 G N -0.753 108.057 108.800 0.017 0.000 2.315 170 G HA2 -0.064 nan 3.960 nan 0.000 0.294 170 G HA3 -0.064 nan 3.960 nan 0.000 0.294 170 G C -2.390 172.514 174.900 0.007 0.000 1.300 170 G CA 0.303 45.409 45.100 0.009 0.000 0.843 170 G HN 0.322 8.975 8.290 0.017 -0.353 0.527 171 G N -3.748 105.055 108.800 0.005 0.000 2.681 171 G HA2 -0.363 nan 3.960 nan 0.000 0.220 171 G HA3 -0.363 nan 3.960 nan 0.000 0.220 171 G C -1.770 173.129 174.900 -0.003 0.000 1.353 171 G CA -0.280 44.822 45.100 0.004 0.000 0.872 171 G HN -0.160 8.132 8.290 0.004 0.000 0.557 172 M N 0.851 120.448 119.600 -0.005 0.000 2.217 172 M HA -0.037 nan 4.480 nan 0.000 0.352 172 M C -0.538 175.753 176.300 -0.016 0.000 1.376 172 M CA -0.099 55.195 55.300 -0.010 0.000 1.107 172 M CB 0.675 33.269 32.600 -0.010 0.000 1.723 172 M HN 0.188 8.477 8.290 -0.002 0.000 0.461 173 I N 6.093 126.653 120.570 -0.018 0.000 2.395 173 I HA 0.041 nan 4.170 nan 0.000 0.289 173 I C -1.284 174.815 176.117 -0.030 0.000 1.023 173 I CA -1.263 60.023 61.300 -0.023 0.000 1.350 173 I CB 1.076 39.064 38.000 -0.021 0.000 1.409 173 I HN -0.038 8.163 8.210 -0.016 0.000 0.507 174 D N 6.705 127.082 120.400 -0.039 0.000 2.646 174 D HA 0.261 nan 4.640 nan 0.000 0.245 174 D C -2.550 173.716 176.300 -0.056 0.000 1.099 174 D CA -1.487 52.486 54.000 -0.045 0.000 0.849 174 D CB 2.917 43.690 40.800 -0.045 0.000 1.448 174 D HN 0.199 8.544 8.370 -0.042 0.000 0.489 175 V N -0.414 119.464 119.914 -0.061 0.000 2.960 175 V HA 0.919 nan 4.120 nan 0.000 0.315 175 V C -2.252 173.772 176.094 -0.116 0.000 1.087 175 V CA -2.958 59.295 62.300 -0.079 0.000 0.982 175 V CB 3.638 35.420 31.823 -0.068 0.000 1.039 175 V HN 0.236 8.392 8.190 -0.056 0.000 0.437 176 A N 4.569 127.289 122.820 -0.167 0.000 2.422 176 A HA 0.897 nan 4.320 nan 0.000 0.302 176 A C -3.151 174.263 177.584 -0.284 0.000 1.041 176 A CA -1.539 50.307 52.037 -0.318 0.000 0.708 176 A CB 3.516 22.183 19.000 -0.554 0.000 1.257 176 A HN 0.676 8.743 8.150 -0.139 0.000 0.414 177 V N 3.134 122.885 119.914 -0.272 0.000 2.628 177 V HA 1.021 nan 4.120 nan 0.000 0.306 177 V C -2.595 173.393 176.094 -0.177 0.000 1.045 177 V CA -2.960 59.240 62.300 -0.166 0.000 0.905 177 V CB 3.563 35.328 31.823 -0.097 0.000 0.997 177 V HN 0.582 8.594 8.190 -0.297 0.000 0.436 178 I N 6.586 127.108 120.570 -0.079 0.000 2.499 178 I HA 0.814 nan 4.170 nan 0.000 0.288 178 I C -3.113 173.024 176.117 0.034 0.000 1.048 178 I CA -1.801 59.508 61.300 0.016 0.000 1.062 178 I CB 2.703 40.776 38.000 0.122 0.000 1.238 178 I HN 0.921 9.097 8.210 -0.056 0.000 0.426 179 T N 7.058 121.641 114.554 0.050 0.000 2.896 179 T HA 0.618 nan 4.350 nan 0.000 0.297 179 T C -0.505 174.179 174.700 -0.026 0.000 1.108 179 T CA -1.735 60.366 62.100 0.001 0.000 1.004 179 T CB 2.912 71.778 68.868 -0.003 0.000 1.159 179 T HN -0.001 8.293 8.240 0.090 0.000 0.499 180 R N 3.324 123.745 120.500 -0.131 0.000 2.092 180 R HA -0.235 nan 4.340 nan 0.000 0.231 180 R C 1.171 177.420 176.300 -0.085 0.000 1.119 180 R CA 2.785 58.718 56.100 -0.279 0.000 0.970 180 R CB -0.151 29.991 30.300 -0.263 0.000 0.864 180 R HN 0.652 8.857 8.270 -0.109 0.000 0.440 181 K N -0.332 120.056 120.400 -0.020 0.000 1.969 181 K HA -0.282 nan 4.320 nan 0.000 0.216 181 K C 1.260 177.909 176.600 0.082 0.000 1.048 181 K CA 2.499 58.802 56.287 0.027 0.000 0.948 181 K CB -0.540 31.968 32.500 0.013 0.000 0.726 181 K HN -0.756 7.452 8.250 -0.034 0.021 0.442 182 D N -4.044 116.407 120.400 0.085 0.000 2.354 182 D HA -0.029 nan 4.640 nan 0.000 0.209 182 D C 0.541 176.943 176.300 0.170 0.000 1.015 182 D CA 0.442 54.504 54.000 0.104 0.000 0.867 182 D CB 0.624 41.461 40.800 0.062 0.000 0.933 182 D HN -0.248 8.158 8.370 0.060 0.000 0.520 183 G N -0.815 108.147 108.800 0.270 0.000 2.632 183 G HA2 -0.393 nan 3.960 nan 0.000 0.224 183 G HA3 -0.393 nan 3.960 nan 0.000 0.224 183 G C -1.624 173.451 174.900 0.291 0.000 1.341 183 G CA -0.411 44.935 45.100 0.410 0.000 0.880 183 G HN -0.203 8.130 8.290 0.225 0.093 0.566 184 Y N 2.789 123.172 120.300 0.138 0.000 2.480 184 Y HA 0.154 nan 4.550 nan 0.000 0.341 184 Y C -1.025 174.905 175.900 0.050 0.000 1.031 184 Y CA 0.777 58.928 58.100 0.085 0.000 1.295 184 Y CB 0.164 38.663 38.460 0.064 0.000 1.162 184 Y HN -0.493 7.991 8.280 0.339 0.000 0.523 185 V N 9.074 128.919 119.914 -0.116 0.000 2.483 185 V HA 0.420 nan 4.120 nan 0.000 0.297 185 V C -2.734 173.227 176.094 -0.222 0.000 1.027 185 V CA -1.913 60.346 62.300 -0.068 0.000 0.855 185 V CB 3.903 35.715 31.823 -0.018 0.000 0.995 185 V HN 0.769 8.810 8.190 -0.248 0.000 0.424 186 Q N 6.966 126.702 119.800 -0.107 0.000 2.296 186 Q HA 0.304 nan 4.340 nan 0.000 0.257 186 Q C -0.518 175.448 176.000 -0.058 0.000 0.942 186 Q CA -1.140 54.597 55.803 -0.110 0.000 0.939 186 Q CB 1.091 29.839 28.738 0.018 0.000 1.198 186 Q HN 0.348 8.632 8.270 0.023 0.000 0.429 187 L N 9.104 130.283 121.223 -0.073 0.000 2.485 187 L HA 0.021 nan 4.340 nan 0.000 0.275 187 L C -1.663 175.190 176.870 -0.027 0.000 1.207 187 L CA -0.676 54.137 54.840 -0.046 0.000 0.855 187 L CB -0.295 41.735 42.059 -0.049 0.000 1.114 187 L HN -0.175 7.995 8.230 -0.101 0.000 0.485 188 P HA 0.048 nan 4.420 nan 0.000 0.271 188 P C 0.598 177.891 177.300 -0.012 0.000 1.226 188 P CA -0.398 62.696 63.100 -0.010 0.000 0.765 188 P CB 0.837 32.533 31.700 -0.007 0.000 0.835 189 T N 5.987 120.536 114.554 -0.010 0.000 2.624 189 T HA -0.468 nan 4.350 nan 0.000 0.266 189 T C 1.383 176.077 174.700 -0.010 0.000 1.050 189 T CA 4.761 66.854 62.100 -0.010 0.000 1.163 189 T CB -0.476 68.388 68.868 -0.006 0.000 0.861 189 T HN 0.592 8.828 8.240 -0.006 0.000 0.443 190 D N -0.856 119.540 120.400 -0.007 0.000 2.104 190 D HA -0.347 nan 4.640 nan 0.000 0.194 190 D C 1.964 178.259 176.300 -0.010 0.000 0.994 190 D CA 3.697 57.692 54.000 -0.007 0.000 0.830 190 D CB -0.809 39.988 40.800 -0.005 0.000 0.959 190 D HN 0.368 8.734 8.370 -0.006 0.000 0.452 191 Q N 0.213 120.007 119.800 -0.011 0.000 2.112 191 Q HA -0.359 nan 4.340 nan 0.000 0.206 191 Q C 2.373 178.364 176.000 -0.016 0.000 0.987 191 Q CA 2.923 58.718 55.803 -0.013 0.000 0.858 191 Q CB -0.122 28.607 28.738 -0.015 0.000 0.905 191 Q HN -0.595 7.668 8.270 -0.010 0.000 0.420 192 I N -0.721 119.839 120.570 -0.018 0.000 2.133 192 I HA -0.570 nan 4.170 nan 0.000 0.238 192 I C 1.578 177.685 176.117 -0.017 0.000 1.074 192 I CA 4.055 65.343 61.300 -0.020 0.000 1.342 192 I CB 0.051 38.037 38.000 -0.023 0.000 1.053 192 I HN -0.408 7.782 8.210 -0.018 0.010 0.404 193 E N -0.706 119.486 120.200 -0.014 0.000 2.209 193 E HA -0.454 nan 4.350 nan 0.000 0.196 193 E C 2.415 179.008 176.600 -0.011 0.000 0.993 193 E CA 3.064 59.457 56.400 -0.012 0.000 0.819 193 E CB -0.693 29.002 29.700 -0.009 0.000 0.745 193 E HN -0.127 8.225 8.360 -0.014 0.000 0.477 194 S N 1.649 117.343 115.700 -0.011 0.000 2.343 194 S HA -0.309 nan 4.470 nan 0.000 0.219 194 S C 2.007 176.600 174.600 -0.012 0.000 1.033 194 S CA 3.497 61.690 58.200 -0.011 0.000 1.014 194 S CB -0.252 62.942 63.200 -0.010 0.000 0.915 194 S HN 0.405 8.498 8.310 -0.012 0.210 0.435 195 R N 0.717 121.209 120.500 -0.014 0.000 2.117 195 R HA -0.338 nan 4.340 nan 0.000 0.243 195 R C 2.710 179.001 176.300 -0.014 0.000 1.143 195 R CA 3.303 59.394 56.100 -0.015 0.000 0.968 195 R CB -0.214 30.076 30.300 -0.018 0.000 0.863 195 R HN -0.503 7.758 8.270 -0.015 0.000 0.444 196 I N -0.270 120.291 120.570 -0.014 0.000 2.099 196 I HA -0.589 nan 4.170 nan 0.000 0.239 196 I C 1.420 177.530 176.117 -0.012 0.000 1.066 196 I CA 4.079 65.371 61.300 -0.014 0.000 1.324 196 I CB -0.437 37.555 38.000 -0.013 0.000 1.037 196 I HN -0.040 8.081 8.210 -0.015 0.080 0.401 197 R N -0.908 119.585 120.500 -0.011 0.000 2.094 197 R HA -0.429 nan 4.340 nan 0.000 0.239 197 R C 2.601 178.895 176.300 -0.010 0.000 1.137 197 R CA 3.576 59.670 56.100 -0.010 0.000 0.943 197 R CB -0.343 29.952 30.300 -0.009 0.000 0.850 197 R HN -0.321 7.943 8.270 -0.011 0.000 0.433 198 K N 0.494 120.888 120.400 -0.010 0.000 2.044 198 K HA -0.235 nan 4.320 nan 0.000 0.210 198 K C 1.742 178.336 176.600 -0.011 0.000 1.049 198 K CA 2.821 59.101 56.287 -0.010 0.000 0.927 198 K CB -0.231 32.262 32.500 -0.011 0.000 0.713 198 K HN -0.234 8.010 8.250 -0.011 0.000 0.443 199 L N -3.449 117.767 121.223 -0.012 0.000 2.551 199 L HA -0.083 nan 4.340 nan 0.000 0.228 199 L C 0.537 177.400 176.870 -0.012 0.000 1.153 199 L CA 0.507 55.339 54.840 -0.012 0.000 0.851 199 L CB 0.235 42.286 42.059 -0.014 0.000 0.959 199 L HN -0.063 7.976 8.230 -0.013 0.184 0.451 200 G N -2.503 106.291 108.800 -0.011 0.000 2.160 200 G HA2 -0.397 nan 3.960 nan 0.000 0.251 200 G HA3 -0.397 nan 3.960 nan 0.000 0.251 200 G C -0.306 174.587 174.900 -0.012 0.000 1.008 200 G CA 0.514 45.608 45.100 -0.011 0.000 0.724 200 G HN -0.229 7.845 8.290 -0.011 0.209 0.514 201 L N -2.064 119.151 121.223 -0.013 0.000 2.744 201 L HA 0.121 nan 4.340 nan 0.000 0.218 201 L C -0.729 176.132 176.870 -0.014 0.000 1.190 201 L CA -0.116 54.716 54.840 -0.014 0.000 0.869 201 L CB 1.011 43.061 42.059 -0.015 0.000 1.652 201 L HN -0.466 7.724 8.230 -0.013 0.032 0.519 202 I N -1.193 119.368 120.570 -0.015 0.000 2.841 202 I HA 0.119 nan 4.170 nan 0.000 0.298 202 I C -1.475 174.633 176.117 -0.014 0.000 1.304 202 I CA -0.657 60.634 61.300 -0.014 0.000 1.019 202 I CB 2.350 40.340 38.000 -0.015 0.000 1.282 202 I HN 0.011 8.211 8.210 -0.017 0.000 0.432 203 L N 0.000 121.216 121.223 -0.011 0.000 2.949 203 L HA 0.000 nan 4.340 nan 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 8.224 8.230 -0.010 0.000 0.502