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 3lzc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLHEIPKSEI LKELKRIGAK RVLIQSPEGL RREAEELAGF LEENNIEVFL DATA SEQUENCE HGEINYGACD PADREAKLVG CDALIHLGHS YMKLPLEVPT IFVPAFARVS DATA SEQUENCE VVEALKENIG EIKKLGRKII VTTTAQHIHQ LKEAKEFLES EGFEVSIGRG DATA SEQUENCE DSRISWPGQV LGCNYSVAKV RGEGILFIGS GIFHPLGLAV ATRKKVLAID DATA SEQUENCE PYTKAFSWID PERFIRKRWA QIAKAMDAKK FGVIVSIKKG QLRLAEAKRI DATA SEQUENCE VKLLKKHGRE ARLIVMNDVN YHKLEGFPFE AYVVVACPRV PLDXXGAWRK DATA SEQUENCE PVLTPKEVEI LLGLREEYEF DEILGGPRES DEPFGISIHS T 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 L N 2.429 123.678 121.223 0.042 0.000 2.375 2 L HA 0.656 5.022 4.340 0.043 0.000 0.268 2 L C 1.046 177.944 176.870 0.046 0.000 1.058 2 L CA -1.324 53.559 54.840 0.072 0.000 0.803 2 L CB 1.384 43.473 42.059 0.050 0.000 1.212 2 L HN 0.778 nan 8.230 nan 0.000 0.451 3 H N 1.555 120.658 119.070 0.055 0.000 3.001 3 H HA -0.024 4.558 4.556 0.043 0.000 0.334 3 H C -0.208 175.137 175.328 0.029 0.000 1.034 3 H CA 0.573 56.653 56.048 0.052 0.000 1.420 3 H CB 0.785 30.599 29.762 0.087 0.000 1.405 3 H HN 0.519 nan 8.280 nan 0.000 0.593 4 E N 2.896 123.151 120.200 0.090 0.000 2.354 4 E HA 0.082 4.458 4.350 0.043 0.000 0.269 4 E C 0.069 176.691 176.600 0.037 0.000 1.036 4 E CA -0.610 55.811 56.400 0.035 0.000 0.876 4 E CB 0.641 30.342 29.700 0.003 0.000 1.009 4 E HN 0.422 nan 8.360 nan 0.000 0.416 5 I N 6.166 126.734 120.570 -0.005 0.000 2.742 5 I HA -0.033 4.163 4.170 0.043 0.000 0.287 5 I C -1.774 174.310 176.117 -0.055 0.000 1.186 5 I CA -1.292 59.992 61.300 -0.026 0.000 1.417 5 I CB 0.143 38.110 38.000 -0.055 0.000 1.377 5 I HN 0.331 nan 8.210 nan 0.000 0.556 6 P HA 0.129 nan 4.420 nan 0.000 0.230 6 P C 0.826 178.060 177.300 -0.111 0.000 1.791 6 P CA -0.036 63.037 63.100 -0.045 0.000 1.020 6 P CB 0.187 31.894 31.700 0.012 0.000 1.977 7 K N 0.567 120.819 120.400 -0.246 0.000 2.107 7 K HA -0.244 4.102 4.320 0.043 0.000 0.211 7 K C 2.034 178.456 176.600 -0.298 0.000 1.049 7 K CA 2.589 58.593 56.287 -0.472 0.000 0.927 7 K CB -1.649 30.182 32.500 -1.115 0.000 0.714 7 K HN 0.295 nan 8.250 nan 0.000 0.452 8 S N -0.008 115.587 115.700 -0.176 0.000 2.354 8 S HA -0.083 4.413 4.470 0.043 0.000 0.219 8 S C 2.598 177.229 174.600 0.051 0.000 1.035 8 S CA 1.890 60.108 58.200 0.030 0.000 1.037 8 S CB -0.703 62.519 63.200 0.036 0.000 0.956 8 S HN 0.905 nan 8.310 nan 0.000 0.428 9 E N 1.142 121.355 120.200 0.021 0.000 2.097 9 E HA -0.176 4.200 4.350 0.043 0.000 0.196 9 E C 1.831 178.453 176.600 0.036 0.000 1.000 9 E CA 1.681 58.100 56.400 0.032 0.000 0.804 9 E CB -1.117 28.602 29.700 0.032 0.000 0.740 9 E HN 0.635 nan 8.360 nan 0.000 0.454 10 I N -0.439 120.147 120.570 0.027 0.000 2.142 10 I HA -0.187 4.009 4.170 0.043 0.000 0.240 10 I C 2.698 178.851 176.117 0.060 0.000 1.078 10 I CA 1.459 62.779 61.300 0.034 0.000 1.343 10 I CB -0.144 37.865 38.000 0.015 0.000 1.046 10 I HN 0.363 nan 8.210 nan 0.000 0.405 11 L N 1.716 123.006 121.223 0.112 0.000 2.083 11 L HA -0.219 4.147 4.340 0.043 0.000 0.209 11 L C 2.699 179.619 176.870 0.083 0.000 1.083 11 L CA 2.610 57.537 54.840 0.146 0.000 0.752 11 L CB -1.143 41.097 42.059 0.302 0.000 0.899 11 L HN 0.181 nan 8.230 nan 0.000 0.433 12 K N -0.803 119.641 120.400 0.073 0.000 2.147 12 K HA -0.146 4.200 4.320 0.043 0.000 0.205 12 K C 1.943 178.559 176.600 0.027 0.000 1.049 12 K CA 1.704 58.019 56.287 0.046 0.000 0.936 12 K CB -0.792 31.734 32.500 0.042 0.000 0.722 12 K HN 0.544 nan 8.250 nan 0.000 0.446 13 E N 0.388 120.604 120.200 0.026 0.000 2.072 13 E HA 0.014 4.390 4.350 0.043 0.000 0.190 13 E C 2.164 178.766 176.600 0.003 0.000 0.982 13 E CA 0.902 57.309 56.400 0.011 0.000 0.803 13 E CB -0.202 29.504 29.700 0.009 0.000 0.755 13 E HN 0.590 nan 8.360 nan 0.000 0.453 14 L N 0.990 122.219 121.223 0.009 0.000 2.017 14 L HA -0.220 4.146 4.340 0.043 0.000 0.208 14 L C 2.907 179.774 176.870 -0.004 0.000 1.073 14 L CA 2.046 56.885 54.840 -0.001 0.000 0.745 14 L CB -1.005 41.056 42.059 0.003 0.000 0.894 14 L HN 0.109 nan 8.230 nan 0.000 0.432 15 K N 0.786 121.189 120.400 0.004 0.000 2.015 15 K HA -0.296 4.050 4.320 0.043 0.000 0.216 15 K C 2.128 178.725 176.600 -0.005 0.000 1.052 15 K CA 2.282 58.569 56.287 -0.001 0.000 0.937 15 K CB -1.248 31.256 32.500 0.006 0.000 0.719 15 K HN 0.368 nan 8.250 nan 0.000 0.446 16 R N -0.086 120.413 120.500 -0.003 0.000 2.097 16 R HA -0.151 4.215 4.340 0.043 0.000 0.236 16 R C 2.653 178.946 176.300 -0.011 0.000 1.135 16 R CA 2.661 58.757 56.100 -0.007 0.000 0.934 16 R CB -1.128 29.168 30.300 -0.007 0.000 0.846 16 R HN 0.485 nan 8.270 nan 0.000 0.431 17 I N 0.189 120.751 120.570 -0.014 0.000 2.530 17 I HA 0.019 4.215 4.170 0.043 0.000 0.257 17 I C 1.524 177.631 176.117 -0.018 0.000 1.179 17 I CA 1.565 62.854 61.300 -0.018 0.000 1.440 17 I CB -1.838 36.150 38.000 -0.021 0.000 1.087 17 I HN 0.608 nan 8.210 nan 0.000 0.440 18 G N -0.066 108.723 108.800 -0.018 0.000 2.324 18 G HA2 0.291 4.277 3.960 0.043 0.000 0.292 18 G HA3 0.291 4.277 3.960 0.043 0.000 0.292 18 G C 0.053 174.938 174.900 -0.026 0.000 1.079 18 G CA 0.447 45.535 45.100 -0.020 0.000 1.026 18 G HN 2.410 nan 8.290 nan 0.000 0.506 19 A N -0.657 122.145 122.820 -0.030 0.000 2.288 19 A HA 0.933 5.279 4.320 0.043 0.000 0.320 19 A C 0.792 178.345 177.584 -0.051 0.000 1.217 19 A CA 0.877 52.890 52.037 -0.041 0.000 0.840 19 A CB 1.220 20.195 19.000 -0.041 0.000 1.179 19 A HN 1.578 nan 8.150 nan 0.000 0.504 20 K N 1.829 122.191 120.400 -0.063 0.000 2.313 20 K HA 0.275 4.621 4.320 0.043 0.000 0.197 20 K C 0.933 177.464 176.600 -0.114 0.000 1.061 20 K CA 1.229 57.472 56.287 -0.073 0.000 0.980 20 K CB 0.186 32.650 32.500 -0.061 0.000 0.888 20 K HN 0.778 nan 8.250 nan 0.000 0.502 21 R N 0.473 120.885 120.500 -0.147 0.000 2.532 21 R HA 0.507 4.873 4.340 0.043 0.000 0.297 21 R C -1.266 174.888 176.300 -0.245 0.000 0.984 21 R CA -0.365 55.580 56.100 -0.259 0.000 0.884 21 R CB 1.947 32.049 30.300 -0.330 0.000 1.182 21 R HN 0.226 nan 8.270 nan 0.000 0.442 22 V N 1.876 121.634 119.914 -0.259 0.000 2.962 22 V HA 0.680 4.826 4.120 0.043 0.000 0.313 22 V C -1.354 174.657 176.094 -0.138 0.000 1.099 22 V CA -1.165 61.038 62.300 -0.162 0.000 0.971 22 V CB 1.854 33.623 31.823 -0.089 0.000 1.028 22 V HN 0.673 nan 8.190 nan 0.000 0.430 23 L N 3.566 124.757 121.223 -0.054 0.000 2.329 23 L HA 0.723 5.089 4.340 0.043 0.000 0.279 23 L C -0.651 176.227 176.870 0.013 0.000 1.014 23 L CA -0.367 54.490 54.840 0.028 0.000 0.814 23 L CB 1.384 43.468 42.059 0.042 0.000 1.257 23 L HN 0.712 nan 8.230 nan 0.000 0.424 24 I N 5.057 125.655 120.570 0.045 0.000 2.382 24 I HA 0.313 4.509 4.170 0.043 0.000 0.285 24 I C -0.467 175.671 176.117 0.035 0.000 1.007 24 I CA -0.640 60.673 61.300 0.021 0.000 1.142 24 I CB 1.461 39.473 38.000 0.019 0.000 1.289 24 I HN 0.652 nan 8.210 nan 0.000 0.453 25 Q N 5.057 124.854 119.800 -0.005 0.000 2.230 25 Q HA 0.683 5.049 4.340 0.043 0.000 0.248 25 Q C -0.560 175.361 176.000 -0.132 0.000 0.915 25 Q CA -0.744 55.052 55.803 -0.012 0.000 0.900 25 Q CB 1.899 30.653 28.738 0.027 0.000 1.229 25 Q HN 0.656 nan 8.270 nan 0.000 0.439 26 S N 0.546 116.180 115.700 -0.110 0.000 2.541 26 S HA 0.693 5.189 4.470 0.043 0.000 0.271 26 S C -2.944 171.566 174.600 -0.150 0.000 1.133 26 S CA -1.476 56.639 58.200 -0.141 0.000 0.876 26 S CB 1.863 65.005 63.200 -0.097 0.000 1.105 26 S HN 0.473 nan 8.310 nan 0.000 0.470 27 P HA 0.433 nan 4.420 nan 0.000 0.278 27 P C 0.541 177.739 177.300 -0.170 0.000 1.266 27 P CA -0.537 62.449 63.100 -0.189 0.000 0.807 27 P CB 0.480 32.089 31.700 -0.152 0.000 1.094 28 E N 0.602 120.690 120.200 -0.187 0.000 2.114 28 E HA -0.204 4.172 4.350 0.043 0.000 0.199 28 E C 2.000 178.555 176.600 -0.075 0.000 1.008 28 E CA 1.876 58.208 56.400 -0.114 0.000 0.810 28 E CB -0.783 28.872 29.700 -0.076 0.000 0.739 28 E HN 0.674 nan 8.360 nan 0.000 0.456 29 G N -0.314 108.444 108.800 -0.070 0.000 2.679 29 G HA2 -0.090 3.896 3.960 0.043 0.000 0.212 29 G HA3 -0.090 3.896 3.960 0.043 0.000 0.212 29 G C 0.981 175.845 174.900 -0.060 0.000 1.137 29 G CA 0.183 45.251 45.100 -0.054 0.000 0.787 29 G HN 0.113 nan 8.290 nan 0.000 0.534 30 L N 0.081 121.258 121.223 -0.076 0.000 3.202 30 L HA 0.329 4.695 4.340 0.043 0.000 0.278 30 L C 1.796 178.628 176.870 -0.062 0.000 1.268 30 L CA -0.572 54.225 54.840 -0.073 0.000 1.034 30 L CB 0.464 42.465 42.059 -0.096 0.000 1.407 30 L HN -0.074 nan 8.230 nan 0.000 0.581 31 R N 0.827 121.294 120.500 -0.055 0.000 2.062 31 R HA -0.023 4.343 4.340 0.043 0.000 0.231 31 R C 2.039 178.322 176.300 -0.029 0.000 1.136 31 R CA 1.262 57.335 56.100 -0.044 0.000 0.948 31 R CB -0.395 29.880 30.300 -0.042 0.000 0.845 31 R HN 0.397 nan 8.270 nan 0.000 0.430 32 R N 0.954 121.439 120.500 -0.025 0.000 2.096 32 R HA -0.105 4.261 4.340 0.043 0.000 0.235 32 R C 2.127 178.418 176.300 -0.015 0.000 1.127 32 R CA 1.298 57.388 56.100 -0.016 0.000 0.968 32 R CB -0.308 29.983 30.300 -0.014 0.000 0.861 32 R HN 0.212 nan 8.270 nan 0.000 0.440 33 E N 1.203 121.388 120.200 -0.025 0.000 2.118 33 E HA -0.179 4.197 4.350 0.043 0.000 0.195 33 E C 2.025 178.611 176.600 -0.023 0.000 0.992 33 E CA 1.589 57.972 56.400 -0.028 0.000 0.804 33 E CB -0.253 29.424 29.700 -0.039 0.000 0.741 33 E HN 0.405 nan 8.360 nan 0.000 0.458 34 A N 0.793 123.599 122.820 -0.024 0.000 1.877 34 A HA -0.251 4.095 4.320 0.043 0.000 0.216 34 A C 2.203 179.791 177.584 0.008 0.000 1.186 34 A CA 1.889 53.918 52.037 -0.014 0.000 0.620 34 A CB -0.540 18.448 19.000 -0.019 0.000 0.822 34 A HN 0.230 nan 8.150 nan 0.000 0.443 35 E N 0.433 120.639 120.200 0.010 0.000 2.028 35 E HA -0.176 4.200 4.350 0.043 0.000 0.191 35 E C 1.841 178.461 176.600 0.034 0.000 0.988 35 E CA 1.819 58.234 56.400 0.024 0.000 0.799 35 E CB -0.453 29.258 29.700 0.019 0.000 0.755 35 E HN 0.673 nan 8.360 nan 0.000 0.447 36 E N -0.090 120.124 120.200 0.024 0.000 2.086 36 E HA -0.241 4.135 4.350 0.043 0.000 0.200 36 E C 2.135 178.767 176.600 0.053 0.000 1.012 36 E CA 1.439 57.858 56.400 0.033 0.000 0.812 36 E CB -0.379 29.328 29.700 0.011 0.000 0.743 36 E HN 0.253 nan 8.360 nan 0.000 0.453 37 L N 0.749 121.989 121.223 0.028 0.000 2.131 37 L HA -0.140 4.226 4.340 0.043 0.000 0.210 37 L C 2.148 179.083 176.870 0.109 0.000 1.092 37 L CA 1.873 56.735 54.840 0.037 0.000 0.759 37 L CB -0.426 41.632 42.059 -0.002 0.000 0.903 37 L HN 0.048 nan 8.230 nan 0.000 0.435 38 A N -0.526 122.343 122.820 0.082 0.000 1.855 38 A HA -0.017 4.329 4.320 0.043 0.000 0.215 38 A C 2.373 180.015 177.584 0.096 0.000 1.191 38 A CA 1.399 53.485 52.037 0.083 0.000 0.613 38 A CB -1.623 17.416 19.000 0.065 0.000 0.829 38 A HN 0.492 nan 8.150 nan 0.000 0.442 39 G N -0.865 107.991 108.800 0.094 0.000 2.529 39 G HA2 -0.331 3.655 3.960 0.043 0.000 0.219 39 G HA3 -0.331 3.655 3.960 0.043 0.000 0.219 39 G C 1.515 176.476 174.900 0.102 0.000 1.177 39 G CA 1.324 46.474 45.100 0.083 0.000 0.773 39 G HN 0.532 nan 8.290 nan 0.000 0.573 40 F N 1.160 121.111 119.950 0.002 0.000 2.091 40 F HA -0.090 4.463 4.527 0.043 0.000 0.299 40 F C 2.419 178.217 175.800 -0.003 0.000 1.103 40 F CA 1.564 59.565 58.000 0.001 0.000 1.228 40 F CB -0.139 38.862 39.000 0.002 0.000 0.984 40 F HN 0.075 nan 8.300 nan 0.000 0.477 41 L N -0.195 121.140 121.223 0.186 0.000 2.291 41 L HA -0.118 4.247 4.340 0.043 0.000 0.214 41 L C 2.210 179.054 176.870 -0.043 0.000 1.120 41 L CA 1.075 55.953 54.840 0.064 0.000 0.799 41 L CB -0.590 41.540 42.059 0.119 0.000 0.925 41 L HN 0.191 nan 8.230 nan 0.000 0.446 42 E N -0.110 120.072 120.200 -0.030 0.000 2.230 42 E HA -0.136 4.239 4.350 0.043 0.000 0.192 42 E C 1.835 178.389 176.600 -0.077 0.000 0.987 42 E CA 0.326 56.702 56.400 -0.041 0.000 0.841 42 E CB 0.165 29.861 29.700 -0.007 0.000 0.783 42 E HN 0.499 nan 8.360 nan 0.000 0.481 43 E N 0.863 120.991 120.200 -0.120 0.000 2.209 43 E HA -0.105 4.271 4.350 0.043 0.000 0.196 43 E C 0.820 177.302 176.600 -0.197 0.000 0.993 43 E CA 0.617 56.920 56.400 -0.162 0.000 0.819 43 E CB 0.050 29.613 29.700 -0.227 0.000 0.745 43 E HN 0.169 nan 8.360 nan 0.000 0.477 44 N N 1.113 119.671 118.700 -0.236 0.000 2.453 44 N HA 0.020 4.786 4.740 0.043 0.000 0.270 44 N C -0.565 174.877 175.510 -0.113 0.000 1.195 44 N CA -0.058 52.874 53.050 -0.197 0.000 0.902 44 N CB 0.578 38.906 38.487 -0.265 0.000 1.186 44 N HN 0.034 nan 8.380 nan 0.000 0.510 45 N N 0.877 119.523 118.700 -0.090 0.000 2.756 45 N HA -0.155 4.611 4.740 0.043 0.000 0.248 45 N C -1.434 174.042 175.510 -0.056 0.000 1.062 45 N CA 0.620 53.632 53.050 -0.062 0.000 0.696 45 N CB -1.160 37.295 38.487 -0.054 0.000 0.946 45 N HN 0.421 nan 8.380 nan 0.000 0.548 46 I N 0.081 120.616 120.570 -0.058 0.000 2.533 46 I HA 0.199 4.395 4.170 0.043 0.000 0.290 46 I C 0.285 176.362 176.117 -0.066 0.000 1.056 46 I CA -0.767 60.498 61.300 -0.060 0.000 1.057 46 I CB 1.949 39.920 38.000 -0.048 0.000 1.240 46 I HN 0.080 nan 8.210 nan 0.000 0.423 47 E N 5.349 125.489 120.200 -0.101 0.000 2.259 47 E HA 0.385 4.761 4.350 0.043 0.000 0.281 47 E C -1.411 175.067 176.600 -0.204 0.000 1.037 47 E CA -0.407 55.914 56.400 -0.132 0.000 0.854 47 E CB 1.269 30.866 29.700 -0.171 0.000 1.051 47 E HN 0.302 nan 8.360 nan 0.000 0.409 48 V N 6.539 126.394 119.914 -0.099 0.000 2.409 48 V HA 0.350 4.496 4.120 0.043 0.000 0.291 48 V C -0.410 175.770 176.094 0.143 0.000 1.020 48 V CA -0.564 61.706 62.300 -0.049 0.000 0.848 48 V CB 0.910 32.746 31.823 0.023 0.000 0.990 48 V HN 0.589 nan 8.190 nan 0.000 0.430 49 F N 4.546 124.502 119.950 0.010 0.000 2.421 49 F HA 0.578 5.130 4.527 0.043 0.000 0.337 49 F C 0.162 175.976 175.800 0.023 0.000 1.105 49 F CA -1.019 56.991 58.000 0.016 0.000 1.049 49 F CB 1.556 40.563 39.000 0.013 0.000 1.139 49 F HN 0.191 nan 8.300 nan 0.000 0.479 50 L N 2.794 124.148 121.223 0.218 0.000 2.325 50 L HA 0.327 4.693 4.340 0.043 0.000 0.279 50 L C 0.111 177.084 176.870 0.171 0.000 1.054 50 L CA -0.685 54.242 54.840 0.144 0.000 0.804 50 L CB 1.282 43.391 42.059 0.084 0.000 1.200 50 L HN 0.628 nan 8.230 nan 0.000 0.436 51 H N 1.391 120.481 119.070 0.033 0.000 2.646 51 H HA 0.085 4.667 4.556 0.043 0.000 0.325 51 H C 0.743 176.070 175.328 -0.003 0.000 1.075 51 H CA -0.094 55.965 56.048 0.017 0.000 1.421 51 H CB 1.717 31.487 29.762 0.013 0.000 1.461 51 H HN 0.831 nan 8.280 nan 0.000 0.525 52 G N 4.285 112.992 108.800 -0.155 0.000 2.838 52 G HA2 -0.078 3.908 3.960 0.043 0.000 0.210 52 G HA3 -0.078 3.908 3.960 0.043 0.000 0.210 52 G C 0.169 174.911 174.900 -0.263 0.000 1.153 52 G CA -0.182 44.820 45.100 -0.163 0.000 0.778 52 G HN 0.571 nan 8.290 nan 0.000 0.539 53 E N 0.462 120.332 120.200 -0.550 0.000 2.373 53 E HA 0.183 4.559 4.350 0.043 0.000 0.267 53 E C 0.047 176.490 176.600 -0.261 0.000 1.032 53 E CA -0.232 55.931 56.400 -0.396 0.000 0.889 53 E CB 1.659 31.062 29.700 -0.494 0.000 0.984 53 E HN 0.189 nan 8.360 nan 0.000 0.425 54 I N 2.977 123.461 120.570 -0.143 0.000 2.396 54 I HA 0.002 4.198 4.170 0.043 0.000 0.289 54 I C 1.179 177.142 176.117 -0.256 0.000 1.056 54 I CA -0.087 61.092 61.300 -0.202 0.000 1.365 54 I CB 0.150 38.026 38.000 -0.207 0.000 1.407 54 I HN 0.267 nan 8.210 nan 0.000 0.509 55 N N 5.340 123.890 118.700 -0.251 0.000 2.515 55 N HA 0.135 4.901 4.740 0.043 0.000 0.279 55 N C -0.551 174.776 175.510 -0.305 0.000 1.164 55 N CA -0.097 52.883 53.050 -0.118 0.000 0.982 55 N CB 1.072 39.558 38.487 -0.002 0.000 1.170 55 N HN 0.486 nan 8.380 nan 0.000 0.474 56 Y N 0.202 120.561 120.300 0.099 0.000 2.563 56 Y HA 0.378 4.955 4.550 0.044 0.000 0.250 56 Y C 0.725 176.575 175.900 -0.084 0.000 1.126 56 Y CA -0.317 57.826 58.100 0.072 0.000 1.231 56 Y CB 1.101 39.584 38.460 0.039 0.000 1.288 56 Y HN 0.691 nan 8.280 nan 0.000 0.537 57 G N -0.797 107.905 108.800 -0.164 0.000 2.377 57 G HA2 0.401 4.387 3.960 0.043 0.000 0.297 57 G HA3 0.401 4.387 3.960 0.043 0.000 0.297 57 G C -0.237 174.519 174.900 -0.240 0.000 1.547 57 G CA -0.266 44.559 45.100 -0.459 0.000 0.833 57 G HN 0.004 nan 8.290 nan 0.000 0.583 58 A N -0.469 122.164 122.820 -0.311 0.000 2.239 58 A HA 0.166 4.512 4.320 0.043 0.000 0.209 58 A C 2.296 179.762 177.584 -0.196 0.000 1.171 58 A CA 2.089 53.963 52.037 -0.270 0.000 0.768 58 A CB -1.058 17.745 19.000 -0.328 0.000 0.790 58 A HN 1.845 nan 8.150 nan 0.000 0.478 59 C N -2.060 117.154 119.300 -0.144 0.000 2.522 59 C HA 0.231 4.717 4.460 0.043 0.000 0.271 59 C C 0.711 175.681 174.990 -0.034 0.000 1.425 59 C CA 0.432 59.389 59.018 -0.102 0.000 1.751 59 C CB -0.982 26.710 27.740 -0.080 0.000 1.775 59 C HN 0.522 nan 8.230 nan 0.000 0.557 60 D N 1.414 121.824 120.400 0.017 0.000 2.739 60 D HA 0.323 4.989 4.640 0.043 0.000 0.335 60 D C -2.621 173.769 176.300 0.149 0.000 1.216 60 D CA -1.482 52.567 54.000 0.082 0.000 0.808 60 D CB 0.748 41.617 40.800 0.114 0.000 1.121 60 D HN 0.290 nan 8.370 nan 0.000 0.499 61 P HA 0.229 nan 4.420 nan 0.000 0.276 61 P C -0.126 177.231 177.300 0.095 0.000 1.230 61 P CA -0.406 62.782 63.100 0.146 0.000 0.776 61 P CB 1.577 33.330 31.700 0.089 0.000 0.888 62 A N 2.916 125.776 122.820 0.066 0.000 3.019 62 A HA 0.054 4.400 4.320 0.043 0.000 0.262 62 A C 1.341 178.873 177.584 -0.086 0.000 1.509 62 A CA -0.271 51.716 52.037 -0.084 0.000 1.159 62 A CB -1.038 17.731 19.000 -0.385 0.000 1.042 62 A HN 0.590 nan 8.150 nan 0.000 0.641 63 D N 0.345 120.733 120.400 -0.021 0.000 2.137 63 D HA -0.194 4.472 4.640 0.043 0.000 0.202 63 D C 1.670 177.960 176.300 -0.016 0.000 0.970 63 D CA 0.732 54.722 54.000 -0.017 0.000 0.837 63 D CB -0.316 40.489 40.800 0.009 0.000 0.981 63 D HN 0.508 nan 8.370 nan 0.000 0.475 64 R N 0.663 121.159 120.500 -0.007 0.000 2.091 64 R HA -0.137 4.229 4.340 0.043 0.000 0.238 64 R C 2.325 178.619 176.300 -0.009 0.000 1.136 64 R CA 1.638 57.738 56.100 -0.000 0.000 0.959 64 R CB -0.209 30.097 30.300 0.010 0.000 0.856 64 R HN 0.225 nan 8.270 nan 0.000 0.437 65 E N 0.675 120.854 120.200 -0.036 0.000 2.051 65 E HA -0.157 4.219 4.350 0.043 0.000 0.192 65 E C 1.995 178.579 176.600 -0.026 0.000 0.991 65 E CA 1.427 57.799 56.400 -0.046 0.000 0.799 65 E CB -0.323 29.295 29.700 -0.137 0.000 0.748 65 E HN 0.363 nan 8.360 nan 0.000 0.449 66 A N 1.478 124.271 122.820 -0.045 0.000 1.884 66 A HA -0.311 4.035 4.320 0.043 0.000 0.219 66 A C 2.043 179.637 177.584 0.018 0.000 1.197 66 A CA 1.818 53.852 52.037 -0.006 0.000 0.637 66 A CB -0.466 18.517 19.000 -0.028 0.000 0.827 66 A HN 0.019 nan 8.150 nan 0.000 0.450 67 K N -0.571 119.834 120.400 0.007 0.000 2.001 67 K HA -0.144 4.202 4.320 0.043 0.000 0.214 67 K C 2.020 178.637 176.600 0.027 0.000 1.050 67 K CA 1.696 57.991 56.287 0.014 0.000 0.934 67 K CB -0.759 31.748 32.500 0.011 0.000 0.718 67 K HN 0.545 nan 8.250 nan 0.000 0.443 68 L N 0.829 122.069 121.223 0.027 0.000 2.043 68 L HA -0.202 4.163 4.340 0.043 0.000 0.212 68 L C 1.993 178.895 176.870 0.054 0.000 1.075 68 L CA 1.341 56.201 54.840 0.033 0.000 0.752 68 L CB -0.410 41.666 42.059 0.027 0.000 0.891 68 L HN 0.049 nan 8.230 nan 0.000 0.432 69 V N -2.938 117.026 119.914 0.082 0.000 3.499 69 V HA 0.412 4.557 4.120 0.043 0.000 0.308 69 V C 1.155 177.366 176.094 0.196 0.000 1.319 69 V CA 0.177 62.566 62.300 0.149 0.000 1.194 69 V CB -0.743 31.202 31.823 0.203 0.000 1.072 69 V HN 0.526 nan 8.190 nan 0.000 0.426 70 G N -0.346 108.514 108.800 0.101 0.000 2.221 70 G HA2 -0.252 3.734 3.960 0.043 0.000 0.265 70 G HA3 -0.252 3.734 3.960 0.043 0.000 0.265 70 G C 0.115 175.023 174.900 0.014 0.000 1.041 70 G CA 0.091 45.227 45.100 0.061 0.000 0.807 70 G HN 0.706 nan 8.290 nan 0.000 0.502 71 C N 0.049 119.350 119.300 0.001 0.000 2.466 71 C HA 0.460 4.946 4.460 0.043 0.000 0.379 71 C C 1.641 176.597 174.990 -0.057 0.000 1.251 71 C CA -0.326 58.649 59.018 -0.072 0.000 2.263 71 C CB 1.157 28.858 27.740 -0.065 0.000 2.511 71 C HN 0.546 nan 8.230 nan 0.000 0.573 72 D N 0.436 120.790 120.400 -0.077 0.000 2.183 72 D HA 0.161 4.827 4.640 0.043 0.000 0.205 72 D C 0.597 176.870 176.300 -0.046 0.000 0.962 72 D CA 1.105 55.073 54.000 -0.054 0.000 0.849 72 D CB 0.315 41.080 40.800 -0.059 0.000 0.978 72 D HN 0.728 nan 8.370 nan 0.000 0.488 73 A N -0.114 122.672 122.820 -0.056 0.000 2.609 73 A HA 0.572 4.918 4.320 0.043 0.000 0.291 73 A C -1.924 175.625 177.584 -0.057 0.000 1.096 73 A CA -0.598 51.409 52.037 -0.050 0.000 0.684 73 A CB 1.502 20.474 19.000 -0.047 0.000 1.282 73 A HN 0.051 nan 8.150 nan 0.000 0.412 74 L N 1.044 122.228 121.223 -0.064 0.000 2.341 74 L HA 0.736 5.102 4.340 0.043 0.000 0.278 74 L C -1.154 175.659 176.870 -0.094 0.000 1.005 74 L CA -0.325 54.472 54.840 -0.072 0.000 0.818 74 L CB 1.092 43.108 42.059 -0.073 0.000 1.259 74 L HN 0.564 nan 8.230 nan 0.000 0.418 75 I N 4.558 125.089 120.570 -0.065 0.000 2.315 75 I HA 0.225 4.421 4.170 0.043 0.000 0.291 75 I C -0.736 175.355 176.117 -0.043 0.000 1.006 75 I CA -0.429 60.835 61.300 -0.060 0.000 1.265 75 I CB 0.932 38.915 38.000 -0.029 0.000 1.387 75 I HN 0.666 nan 8.210 nan 0.000 0.475 76 H N 6.926 125.893 119.070 -0.172 0.000 2.691 76 H HA 0.464 5.046 4.556 0.043 0.000 0.281 76 H C -0.796 174.546 175.328 0.023 0.000 1.121 76 H CA -0.530 55.468 56.048 -0.084 0.000 1.254 76 H CB 0.578 30.222 29.762 -0.196 0.000 1.390 76 H HN 0.479 nan 8.280 nan 0.000 0.491 77 L N 4.412 125.569 121.223 -0.109 0.000 2.426 77 L HA 0.203 4.569 4.340 0.043 0.000 0.271 77 L C 1.380 178.166 176.870 -0.140 0.000 1.169 77 L CA 0.770 55.561 54.840 -0.082 0.000 0.836 77 L CB 0.925 42.917 42.059 -0.111 0.000 1.112 77 L HN 1.092 nan 8.230 nan 0.000 0.465 78 G N 1.237 109.954 108.800 -0.138 0.000 2.217 78 G HA2 -0.223 3.763 3.960 0.043 0.000 0.246 78 G HA3 -0.223 3.763 3.960 0.043 0.000 0.246 78 G C 0.002 174.640 174.900 -0.438 0.000 0.990 78 G CA -0.023 44.869 45.100 -0.347 0.000 0.627 78 G HN 0.742 nan 8.290 nan 0.000 0.522 79 H N -0.156 119.053 119.070 0.232 0.000 2.949 79 H HA 0.726 5.308 4.556 0.044 0.000 0.356 79 H C 0.191 175.648 175.328 0.215 0.000 1.212 79 H CA -0.226 55.957 56.048 0.225 0.000 1.136 79 H CB 1.663 31.596 29.762 0.285 0.000 1.869 79 H HN 0.389 nan 8.280 nan 0.000 0.556 80 S N -0.265 115.535 115.700 0.167 0.000 2.722 80 S HA 0.259 4.755 4.470 0.043 0.000 0.292 80 S C -0.722 173.564 174.600 -0.524 0.000 1.135 80 S CA -0.940 57.186 58.200 -0.123 0.000 1.003 80 S CB 1.054 64.010 63.200 -0.405 0.000 1.067 80 S HN 0.607 nan 8.310 nan 0.000 0.546 81 Y N 2.545 122.207 120.300 -1.063 0.000 2.442 81 Y HA 0.407 4.983 4.550 0.044 0.000 0.330 81 Y C 0.039 175.430 175.900 -0.848 0.000 1.129 81 Y CA -0.475 56.725 58.100 -1.500 0.000 1.365 81 Y CB 0.348 37.902 38.460 -1.511 0.000 1.233 81 Y HN 0.795 nan 8.280 nan 0.000 0.529 82 M N 4.960 123.832 119.600 -1.213 0.000 2.578 82 M HA 0.475 4.981 4.480 0.043 0.000 0.321 82 M C -1.019 174.480 176.300 -1.335 0.000 1.182 82 M CA -1.108 53.606 55.300 -0.976 0.000 0.965 82 M CB 1.696 33.964 32.600 -0.553 0.000 1.694 82 M HN 0.587 nan 8.290 nan 0.000 0.461 83 K N 2.846 122.737 120.400 -0.848 0.000 2.382 83 K HA 0.441 4.787 4.320 0.043 0.000 0.286 83 K C -1.786 174.581 176.600 -0.388 0.000 1.062 83 K CA 0.214 56.145 56.287 -0.594 0.000 1.000 83 K CB 0.041 32.406 32.500 -0.226 0.000 0.954 83 K HN 0.757 nan 8.250 nan 0.000 0.470 84 L N 5.133 126.174 121.223 -0.302 0.000 2.479 84 L HA 0.486 4.851 4.340 0.043 0.000 0.255 84 L C -2.313 174.561 176.870 0.007 0.000 1.026 84 L CA -2.591 52.175 54.840 -0.124 0.000 0.842 84 L CB 2.222 44.202 42.059 -0.132 0.000 1.444 84 L HN 0.574 nan 8.230 nan 0.000 0.409 85 P HA 0.338 nan 4.420 nan 0.000 0.271 85 P C -1.282 176.055 177.300 0.062 0.000 1.220 85 P CA 0.059 63.185 63.100 0.044 0.000 0.768 85 P CB 0.488 32.202 31.700 0.023 0.000 0.848 86 L N 2.658 123.933 121.223 0.088 0.000 2.365 86 L HA 0.339 4.705 4.340 0.043 0.000 0.273 86 L C 1.182 178.086 176.870 0.057 0.000 1.000 86 L CA -0.410 54.483 54.840 0.088 0.000 0.819 86 L CB 2.165 44.310 42.059 0.142 0.000 1.284 86 L HN 0.359 nan 8.230 nan 0.000 0.418 87 E N 1.044 121.268 120.200 0.039 0.000 2.400 87 E HA 0.041 4.417 4.350 0.043 0.000 0.195 87 E C -0.138 176.473 176.600 0.018 0.000 1.012 87 E CA 0.289 56.704 56.400 0.025 0.000 0.875 87 E CB 0.937 30.648 29.700 0.018 0.000 0.859 87 E HN 0.455 nan 8.360 nan 0.000 0.498 88 V N -2.463 117.460 119.914 0.016 0.000 3.130 88 V HA 0.525 4.671 4.120 0.043 0.000 0.310 88 V C -2.962 173.137 176.094 0.008 0.000 1.158 88 V CA -3.168 59.135 62.300 0.005 0.000 1.029 88 V CB 1.658 33.476 31.823 -0.009 0.000 1.057 88 V HN -0.238 nan 8.190 nan 0.000 0.436 89 P HA 0.318 nan 4.420 nan 0.000 0.264 89 P C -0.495 176.788 177.300 -0.028 0.000 1.193 89 P CA 0.616 63.715 63.100 -0.003 0.000 0.763 89 P CB 0.297 31.988 31.700 -0.015 0.000 0.810 90 T N 4.234 118.771 114.554 -0.029 0.000 2.824 90 T HA 0.524 4.900 4.350 0.043 0.000 0.282 90 T C 0.110 174.701 174.700 -0.182 0.000 0.993 90 T CA -0.398 61.612 62.100 -0.151 0.000 0.967 90 T CB 0.773 69.494 68.868 -0.245 0.000 0.960 90 T HN 0.180 nan 8.240 nan 0.000 0.441 91 I N 3.535 123.980 120.570 -0.209 0.000 2.312 91 I HA 0.375 4.571 4.170 0.043 0.000 0.290 91 I C -0.740 175.285 176.117 -0.153 0.000 1.008 91 I CA -0.681 60.560 61.300 -0.098 0.000 1.226 91 I CB 0.662 38.642 38.000 -0.032 0.000 1.371 91 I HN 0.532 nan 8.210 nan 0.000 0.468 92 F N 5.776 125.812 119.950 0.144 0.000 2.394 92 F HA 0.365 4.918 4.527 0.043 0.000 0.340 92 F C 0.382 176.262 175.800 0.132 0.000 1.105 92 F CA -0.584 57.518 58.000 0.170 0.000 1.124 92 F CB 1.342 40.446 39.000 0.174 0.000 1.145 92 F HN 0.026 nan 8.300 nan 0.000 0.505 93 V N 4.517 124.600 119.914 0.282 0.000 2.313 93 V HA 0.251 4.397 4.120 0.043 0.000 0.262 93 V C -2.344 173.790 176.094 0.066 0.000 1.011 93 V CA -1.954 60.434 62.300 0.147 0.000 0.858 93 V CB 0.477 32.342 31.823 0.070 0.000 1.104 93 V HN 0.515 nan 8.190 nan 0.000 0.456 94 P HA 0.084 nan 4.420 nan 0.000 0.263 94 P C -0.179 176.784 177.300 -0.562 0.000 1.175 94 P CA 0.641 63.604 63.100 -0.227 0.000 0.761 94 P CB 0.618 32.198 31.700 -0.200 0.000 0.794 95 A N 4.064 126.552 122.820 -0.553 0.000 2.276 95 A HA 0.631 4.977 4.320 0.043 0.000 0.316 95 A C -0.841 176.379 177.584 -0.608 0.000 1.229 95 A CA -0.435 51.333 52.037 -0.449 0.000 0.851 95 A CB -0.064 18.801 19.000 -0.226 0.000 1.165 95 A HN 0.394 nan 8.150 nan 0.000 0.513 96 F N 1.881 121.754 119.950 -0.128 0.000 2.458 96 F HA 0.584 5.137 4.527 0.043 0.000 0.336 96 F C 0.875 176.656 175.800 -0.032 0.000 1.114 96 F CA -0.460 57.359 58.000 -0.302 0.000 0.987 96 F CB 1.937 40.360 39.000 -0.962 0.000 1.130 96 F HN 0.701 nan 8.300 nan 0.000 0.458 97 A N 2.006 124.971 122.820 0.242 0.000 2.407 97 A HA 0.592 4.938 4.320 0.043 0.000 0.248 97 A C 1.249 179.095 177.584 0.435 0.000 1.082 97 A CA 0.094 52.307 52.037 0.293 0.000 0.785 97 A CB 0.474 19.616 19.000 0.237 0.000 1.020 97 A HN 1.030 nan 8.150 nan 0.000 0.489 98 R N 1.645 122.321 120.500 0.294 0.000 2.246 98 R HA 0.344 4.710 4.340 0.043 0.000 0.199 98 R C 0.992 177.376 176.300 0.140 0.000 0.984 98 R CA 0.897 57.128 56.100 0.218 0.000 1.015 98 R CB -1.329 28.978 30.300 0.012 0.000 0.930 98 R HN 1.257 nan 8.270 nan 0.000 0.475 99 V N 1.678 121.666 119.914 0.123 0.000 2.814 99 V HA 0.137 4.283 4.120 0.043 0.000 0.307 99 V C 0.459 176.508 176.094 -0.074 0.000 1.089 99 V CA 0.494 62.797 62.300 0.005 0.000 1.212 99 V CB 1.323 33.078 31.823 -0.113 0.000 0.912 99 V HN 0.522 nan 8.190 nan 0.000 0.497 100 S N 5.032 120.669 115.700 -0.106 0.000 2.405 100 S HA 0.171 4.667 4.470 0.043 0.000 0.291 100 S C 0.787 175.254 174.600 -0.221 0.000 1.137 100 S CA -0.263 57.847 58.200 -0.149 0.000 1.061 100 S CB 0.973 64.097 63.200 -0.127 0.000 1.001 100 S HN 0.690 nan 8.310 nan 0.000 0.507 101 V N 6.303 126.059 119.914 -0.262 0.000 2.295 101 V HA -0.133 4.013 4.120 0.043 0.000 0.246 101 V C 2.329 178.239 176.094 -0.306 0.000 1.049 101 V CA 1.959 64.070 62.300 -0.316 0.000 1.024 101 V CB -0.542 31.087 31.823 -0.324 0.000 0.648 101 V HN 0.825 nan 8.190 nan 0.000 0.447 102 V N -0.286 119.441 119.914 -0.313 0.000 2.392 102 V HA -0.292 3.854 4.120 0.043 0.000 0.249 102 V C 2.408 178.223 176.094 -0.466 0.000 1.059 102 V CA 2.058 64.091 62.300 -0.444 0.000 1.051 102 V CB -0.667 30.909 31.823 -0.411 0.000 0.658 102 V HN 0.622 nan 8.190 nan 0.000 0.455 103 E N 0.022 120.037 120.200 -0.307 0.000 2.110 103 E HA -0.192 4.184 4.350 0.043 0.000 0.193 103 E C 2.342 178.813 176.600 -0.215 0.000 0.988 103 E CA 1.262 57.519 56.400 -0.239 0.000 0.804 103 E CB -0.254 29.352 29.700 -0.158 0.000 0.745 103 E HN 0.618 nan 8.360 nan 0.000 0.458 104 A N 0.874 123.565 122.820 -0.215 0.000 1.969 104 A HA -0.127 4.219 4.320 0.043 0.000 0.218 104 A C 2.120 179.602 177.584 -0.170 0.000 1.169 104 A CA 0.901 52.835 52.037 -0.172 0.000 0.635 104 A CB -0.407 18.477 19.000 -0.194 0.000 0.810 104 A HN 0.125 nan 8.150 nan 0.000 0.445 105 L N -1.112 119.966 121.223 -0.242 0.000 2.095 105 L HA -0.099 4.267 4.340 0.043 0.000 0.204 105 L C 2.448 179.241 176.870 -0.128 0.000 1.080 105 L CA 1.305 56.036 54.840 -0.182 0.000 0.759 105 L CB -0.433 41.514 42.059 -0.187 0.000 0.914 105 L HN 0.276 nan 8.230 nan 0.000 0.439 106 K N 0.198 120.411 120.400 -0.311 0.000 2.152 106 K HA -0.168 4.178 4.320 0.043 0.000 0.206 106 K C 1.786 178.376 176.600 -0.016 0.000 1.048 106 K CA 1.145 57.346 56.287 -0.143 0.000 0.933 106 K CB 0.002 32.360 32.500 -0.238 0.000 0.721 106 K HN 0.334 nan 8.250 nan 0.000 0.447 107 E N 0.078 120.250 120.200 -0.048 0.000 2.482 107 E HA -0.030 4.346 4.350 0.043 0.000 0.196 107 E C 0.409 177.011 176.600 0.003 0.000 1.047 107 E CA 0.444 56.838 56.400 -0.010 0.000 0.869 107 E CB 0.231 29.925 29.700 -0.011 0.000 0.836 107 E HN 0.297 nan 8.360 nan 0.000 0.520 108 N N 0.166 118.859 118.700 -0.012 0.000 2.307 108 N HA 0.156 4.922 4.740 0.043 0.000 0.248 108 N C 1.251 176.739 175.510 -0.037 0.000 1.322 108 N CA 0.023 53.033 53.050 -0.066 0.000 0.861 108 N CB 0.747 39.163 38.487 -0.119 0.000 1.303 108 N HN 0.099 nan 8.380 nan 0.000 0.498 109 I N 0.571 121.177 120.570 0.061 0.000 2.145 109 I HA -0.246 3.950 4.170 0.043 0.000 0.244 109 I C 2.522 178.703 176.117 0.106 0.000 1.075 109 I CA 1.825 63.208 61.300 0.138 0.000 1.332 109 I CB -0.446 37.659 38.000 0.175 0.000 1.033 109 I HN 0.158 nan 8.210 nan 0.000 0.410 110 G N 0.458 109.288 108.800 0.049 0.000 2.440 110 G HA2 -0.224 3.762 3.960 0.043 0.000 0.218 110 G HA3 -0.224 3.762 3.960 0.043 0.000 0.218 110 G C 1.535 176.464 174.900 0.047 0.000 1.154 110 G CA 0.587 45.714 45.100 0.044 0.000 0.767 110 G HN 0.322 nan 8.290 nan 0.000 0.552 111 E N 0.618 120.785 120.200 -0.055 0.000 2.077 111 E HA -0.087 4.289 4.350 0.043 0.000 0.193 111 E C 2.596 179.251 176.600 0.091 0.000 0.989 111 E CA 0.621 56.996 56.400 -0.042 0.000 0.800 111 E CB -0.310 29.058 29.700 -0.553 0.000 0.746 111 E HN 0.558 nan 8.360 nan 0.000 0.452 112 I N 1.172 121.743 120.570 0.003 0.000 2.361 112 I HA -0.245 3.951 4.170 0.043 0.000 0.251 112 I C 2.242 178.508 176.117 0.248 0.000 1.133 112 I CA 1.071 62.375 61.300 0.007 0.000 1.413 112 I CB -0.225 37.699 38.000 -0.128 0.000 1.073 112 I HN -0.001 nan 8.210 nan 0.000 0.424 113 K N 1.193 121.807 120.400 0.356 0.000 2.209 113 K HA -0.145 4.201 4.320 0.043 0.000 0.204 113 K C 1.724 178.470 176.600 0.243 0.000 1.048 113 K CA 1.006 57.502 56.287 0.348 0.000 0.940 113 K CB -0.149 32.448 32.500 0.161 0.000 0.729 113 K HN 0.365 nan 8.250 nan 0.000 0.451 114 K N 0.759 121.309 120.400 0.249 0.000 2.574 114 K HA -0.018 4.328 4.320 0.043 0.000 0.193 114 K C 1.670 178.420 176.600 0.250 0.000 1.035 114 K CA 0.438 56.844 56.287 0.198 0.000 0.982 114 K CB 0.063 32.656 32.500 0.154 0.000 0.795 114 K HN 0.132 nan 8.250 nan 0.000 0.491 115 L N -0.311 121.106 121.223 0.323 0.000 2.307 115 L HA 0.066 4.432 4.340 0.043 0.000 0.211 115 L C 0.973 177.958 176.870 0.191 0.000 1.099 115 L CA 0.319 55.327 54.840 0.280 0.000 0.816 115 L CB 0.176 42.358 42.059 0.204 0.000 0.952 115 L HN 0.396 nan 8.230 nan 0.000 0.455 116 G N -0.957 107.967 108.800 0.208 0.000 2.334 116 G HA2 -0.120 3.866 3.960 0.043 0.000 0.315 116 G HA3 -0.120 3.866 3.960 0.043 0.000 0.315 116 G C -0.131 174.900 174.900 0.218 0.000 1.284 116 G CA -0.114 45.082 45.100 0.160 0.000 0.985 116 G HN -0.048 nan 8.290 nan 0.000 0.504 117 R N 0.124 120.704 120.500 0.133 0.000 2.074 117 R HA 0.195 4.561 4.340 0.043 0.000 0.218 117 R C 1.091 177.501 176.300 0.184 0.000 1.137 117 R CA 0.941 57.105 56.100 0.105 0.000 0.998 117 R CB -0.111 30.193 30.300 0.008 0.000 0.895 117 R HN 0.413 nan 8.270 nan 0.000 0.442 118 K N 2.290 122.763 120.400 0.121 0.000 2.285 118 K HA 0.211 4.557 4.320 0.043 0.000 0.286 118 K C -0.530 176.133 176.600 0.105 0.000 1.072 118 K CA -0.270 56.080 56.287 0.104 0.000 0.913 118 K CB 0.552 33.089 32.500 0.063 0.000 1.067 118 K HN 0.276 nan 8.250 nan 0.000 0.479 119 I N 1.576 122.202 120.570 0.093 0.000 2.785 119 I HA 0.499 4.695 4.170 0.043 0.000 0.302 119 I C -0.763 175.364 176.117 0.016 0.000 1.069 119 I CA -1.307 60.019 61.300 0.043 0.000 1.045 119 I CB 1.866 39.853 38.000 -0.021 0.000 1.236 119 I HN 0.385 nan 8.210 nan 0.000 0.429 120 I N 4.468 125.045 120.570 0.012 0.000 2.336 120 I HA 0.419 4.615 4.170 0.043 0.000 0.292 120 I C -0.531 175.585 176.117 -0.000 0.000 0.991 120 I CA -0.889 60.421 61.300 0.016 0.000 1.227 120 I CB 1.785 39.803 38.000 0.030 0.000 1.366 120 I HN 0.311 nan 8.210 nan 0.000 0.466 121 V N 5.033 124.946 119.914 -0.003 0.000 2.459 121 V HA 0.584 4.730 4.120 0.043 0.000 0.295 121 V C 0.115 176.216 176.094 0.013 0.000 1.029 121 V CA -0.386 61.901 62.300 -0.021 0.000 0.874 121 V CB 1.836 33.627 31.823 -0.055 0.000 0.985 121 V HN 0.893 nan 8.190 nan 0.000 0.438 122 T N 0.490 115.056 114.554 0.021 0.000 2.896 122 T HA 0.834 5.210 4.350 0.043 0.000 0.297 122 T C -0.535 174.138 174.700 -0.045 0.000 1.108 122 T CA -0.641 61.500 62.100 0.068 0.000 1.004 122 T CB 2.279 71.267 68.868 0.200 0.000 1.159 122 T HN 0.724 nan 8.240 nan 0.000 0.499 123 T N 0.171 114.706 114.554 -0.031 0.000 2.665 123 T HA 0.745 5.121 4.350 0.043 0.000 0.303 123 T C -0.970 173.736 174.700 0.010 0.000 1.334 123 T CA -0.165 61.834 62.100 -0.168 0.000 1.011 123 T CB 1.332 70.132 68.868 -0.113 0.000 1.573 123 T HN 1.227 nan 8.240 nan 0.000 0.492 124 T N -0.146 114.440 114.554 0.054 0.000 2.950 124 T HA 0.716 5.092 4.350 0.043 0.000 0.288 124 T C 1.707 176.505 174.700 0.163 0.000 1.035 124 T CA -0.099 62.081 62.100 0.132 0.000 1.028 124 T CB 1.070 70.040 68.868 0.169 0.000 1.109 124 T HN 0.853 nan 8.240 nan 0.000 0.514 125 A N 0.645 123.602 122.820 0.229 0.000 1.940 125 A HA -0.259 4.087 4.320 0.043 0.000 0.221 125 A C 2.198 179.856 177.584 0.122 0.000 1.190 125 A CA 2.259 54.471 52.037 0.292 0.000 0.647 125 A CB -1.308 17.920 19.000 0.380 0.000 0.821 125 A HN 0.937 nan 8.150 nan 0.000 0.457 126 Q N -1.620 118.171 119.800 -0.015 0.000 2.439 126 Q HA -0.122 4.244 4.340 0.043 0.000 0.211 126 Q C 0.858 176.747 176.000 -0.185 0.000 0.978 126 Q CA 1.279 56.977 55.803 -0.175 0.000 0.897 126 Q CB -0.077 28.456 28.738 -0.340 0.000 0.956 126 Q HN 0.875 nan 8.270 nan 0.000 0.483 127 H N -1.634 117.565 119.070 0.215 0.000 3.233 127 H HA 0.133 4.715 4.556 0.043 0.000 0.263 127 H C 1.296 176.636 175.328 0.020 0.000 1.168 127 H CA -0.309 55.794 56.048 0.092 0.000 1.159 127 H CB 0.534 30.242 29.762 -0.090 0.000 1.593 127 H HN 0.112 nan 8.280 nan 0.000 0.580 128 I N 2.844 123.523 120.570 0.182 0.000 2.423 128 I HA -0.258 3.938 4.170 0.043 0.000 0.254 128 I C 2.623 178.661 176.117 -0.132 0.000 1.151 128 I CA 1.342 62.643 61.300 0.002 0.000 1.421 128 I CB -0.213 37.673 38.000 -0.189 0.000 1.079 128 I HN 0.322 nan 8.210 nan 0.000 0.431 129 H N -0.224 118.609 119.070 -0.395 0.000 2.524 129 H HA -0.001 4.581 4.556 0.043 0.000 0.282 129 H C 1.255 176.267 175.328 -0.526 0.000 1.016 129 H CA 0.922 56.522 56.048 -0.747 0.000 1.270 129 H CB -0.776 28.424 29.762 -0.937 0.000 1.394 129 H HN 0.512 nan 8.280 nan 0.000 0.568 130 Q N 0.127 119.514 119.800 -0.689 0.000 2.247 130 Q HA 0.138 4.504 4.340 0.043 0.000 0.204 130 Q C 1.558 177.377 176.000 -0.301 0.000 0.872 130 Q CA -0.266 55.237 55.803 -0.499 0.000 0.951 130 Q CB 0.499 28.930 28.738 -0.510 0.000 1.099 130 Q HN 0.201 nan 8.270 nan 0.000 0.501 131 L N 1.231 122.306 121.223 -0.247 0.000 2.141 131 L HA -0.118 4.248 4.340 0.043 0.000 0.209 131 L C 2.139 178.937 176.870 -0.119 0.000 1.094 131 L CA 1.842 56.595 54.840 -0.146 0.000 0.763 131 L CB -0.214 41.797 42.059 -0.079 0.000 0.908 131 L HN 0.013 nan 8.230 nan 0.000 0.437 132 K N -0.403 119.906 120.400 -0.151 0.000 2.057 132 K HA -0.200 4.146 4.320 0.043 0.000 0.207 132 K C 1.907 178.452 176.600 -0.091 0.000 1.049 132 K CA 1.756 57.977 56.287 -0.110 0.000 0.931 132 K CB -0.089 32.329 32.500 -0.138 0.000 0.714 132 K HN 0.463 nan 8.250 nan 0.000 0.440 133 E N 0.097 120.222 120.200 -0.126 0.000 2.058 133 E HA -0.207 4.169 4.350 0.043 0.000 0.194 133 E C 2.005 178.585 176.600 -0.033 0.000 0.997 133 E CA 1.211 57.559 56.400 -0.087 0.000 0.801 133 E CB -0.174 29.447 29.700 -0.133 0.000 0.746 133 E HN 0.438 nan 8.360 nan 0.000 0.450 134 A N 1.767 124.545 122.820 -0.070 0.000 1.908 134 A HA -0.273 4.072 4.320 0.043 0.000 0.218 134 A C 2.081 179.691 177.584 0.043 0.000 1.181 134 A CA 1.888 53.912 52.037 -0.021 0.000 0.627 134 A CB -0.468 18.475 19.000 -0.095 0.000 0.818 134 A HN 0.123 nan 8.150 nan 0.000 0.445 135 K N -0.123 120.276 120.400 -0.003 0.000 2.057 135 K HA -0.195 4.151 4.320 0.043 0.000 0.207 135 K C 1.864 178.478 176.600 0.023 0.000 1.049 135 K CA 1.718 58.008 56.287 0.004 0.000 0.931 135 K CB -0.221 32.275 32.500 -0.008 0.000 0.714 135 K HN 0.620 nan 8.250 nan 0.000 0.440 136 E N -0.104 120.112 120.200 0.026 0.000 2.051 136 E HA -0.199 4.177 4.350 0.043 0.000 0.192 136 E C 1.855 178.491 176.600 0.059 0.000 0.991 136 E CA 1.357 57.775 56.400 0.029 0.000 0.799 136 E CB -0.275 29.436 29.700 0.018 0.000 0.748 136 E HN 0.335 nan 8.360 nan 0.000 0.449 137 F N 1.641 121.573 119.950 -0.031 0.000 2.095 137 F HA -0.219 4.334 4.527 0.043 0.000 0.298 137 F C 1.871 177.690 175.800 0.031 0.000 1.104 137 F CA 1.437 59.427 58.000 -0.015 0.000 1.232 137 F CB -0.207 38.769 39.000 -0.041 0.000 0.987 137 F HN -0.090 nan 8.300 nan 0.000 0.475 138 L N 0.055 121.215 121.223 -0.105 0.000 2.093 138 L HA -0.185 4.181 4.340 0.043 0.000 0.208 138 L C 2.390 179.270 176.870 0.017 0.000 1.085 138 L CA 1.628 56.402 54.840 -0.110 0.000 0.755 138 L CB -0.765 41.257 42.059 -0.062 0.000 0.904 138 L HN 0.184 nan 8.230 nan 0.000 0.435 139 E N -0.259 119.934 120.200 -0.012 0.000 2.150 139 E HA -0.188 4.188 4.350 0.043 0.000 0.193 139 E C 2.252 178.810 176.600 -0.071 0.000 0.985 139 E CA 1.401 57.798 56.400 -0.005 0.000 0.814 139 E CB -0.042 29.657 29.700 -0.002 0.000 0.752 139 E HN 0.491 nan 8.360 nan 0.000 0.466 140 S N 0.603 116.227 115.700 -0.127 0.000 2.515 140 S HA -0.064 4.432 4.470 0.043 0.000 0.231 140 S C 1.485 175.954 174.600 -0.219 0.000 0.987 140 S CA 0.616 58.727 58.200 -0.148 0.000 0.936 140 S CB 0.131 63.262 63.200 -0.115 0.000 0.766 140 S HN 0.079 nan 8.310 nan 0.000 0.528 141 E N 0.607 120.635 120.200 -0.288 0.000 2.444 141 E HA 0.250 4.626 4.350 0.043 0.000 0.191 141 E C 1.218 177.610 176.600 -0.346 0.000 1.041 141 E CA 0.443 56.672 56.400 -0.286 0.000 0.883 141 E CB 0.264 29.790 29.700 -0.289 0.000 1.024 141 E HN 0.709 nan 8.360 nan 0.000 0.470 142 G N 0.954 109.593 108.800 -0.267 0.000 2.175 142 G HA2 -0.264 3.722 3.960 0.043 0.000 0.244 142 G HA3 -0.264 3.722 3.960 0.043 0.000 0.244 142 G C 0.087 174.778 174.900 -0.348 0.000 0.982 142 G CA -0.214 44.695 45.100 -0.317 0.000 0.641 142 G HN 0.198 nan 8.290 nan 0.000 0.527 143 F N 1.232 121.124 119.950 -0.097 0.000 2.375 143 F HA 0.561 5.114 4.527 0.043 0.000 0.333 143 F C 0.883 176.653 175.800 -0.051 0.000 1.104 143 F CA -0.482 57.479 58.000 -0.065 0.000 1.149 143 F CB 1.065 40.025 39.000 -0.067 0.000 1.190 143 F HN 0.083 nan 8.300 nan 0.000 0.533 144 E N 1.958 122.254 120.200 0.161 0.000 2.200 144 E HA 0.418 4.794 4.350 0.043 0.000 0.283 144 E C -1.466 175.193 176.600 0.098 0.000 1.015 144 E CA -0.504 55.952 56.400 0.093 0.000 0.819 144 E CB 1.146 30.880 29.700 0.057 0.000 1.081 144 E HN 0.396 nan 8.360 nan 0.000 0.397 145 V N 3.800 123.752 119.914 0.063 0.000 2.370 145 V HA 0.219 4.365 4.120 0.043 0.000 0.283 145 V C -0.026 176.086 176.094 0.030 0.000 1.023 145 V CA -0.575 61.748 62.300 0.037 0.000 0.857 145 V CB 1.478 33.312 31.823 0.018 0.000 0.985 145 V HN 0.577 nan 8.190 nan 0.000 0.443 146 S N 5.842 121.559 115.700 0.028 0.000 2.433 146 S HA 0.739 5.235 4.470 0.043 0.000 0.310 146 S C -0.654 173.965 174.600 0.031 0.000 1.097 146 S CA -0.433 57.786 58.200 0.031 0.000 1.103 146 S CB 0.269 63.489 63.200 0.034 0.000 0.992 146 S HN 0.568 nan 8.310 nan 0.000 0.469 147 I N 3.899 124.491 120.570 0.037 0.000 2.478 147 I HA 0.399 4.595 4.170 0.043 0.000 0.287 147 I C 0.719 176.869 176.117 0.054 0.000 1.042 147 I CA -0.800 60.528 61.300 0.046 0.000 1.067 147 I CB 1.917 39.946 38.000 0.048 0.000 1.233 147 I HN 0.700 nan 8.210 nan 0.000 0.431 148 G N 4.687 113.523 108.800 0.060 0.000 2.415 148 G HA2 0.260 4.246 3.960 0.043 0.000 0.269 148 G HA3 0.260 4.246 3.960 0.043 0.000 0.269 148 G C 0.708 175.648 174.900 0.066 0.000 1.209 148 G CA -0.393 44.742 45.100 0.059 0.000 0.835 148 G HN 0.665 nan 8.290 nan 0.000 0.534 149 R N 1.446 121.980 120.500 0.055 0.000 2.081 149 R HA 0.028 4.394 4.340 0.043 0.000 0.235 149 R C 1.597 177.926 176.300 0.048 0.000 1.131 149 R CA 1.153 57.286 56.100 0.055 0.000 0.960 149 R CB -0.475 29.848 30.300 0.040 0.000 0.856 149 R HN 1.013 nan 8.270 nan 0.000 0.436 150 G N 1.680 110.503 108.800 0.038 0.000 2.781 150 G HA2 -0.237 3.749 3.960 0.043 0.000 0.683 150 G HA3 -0.237 3.749 3.960 0.043 0.000 0.683 150 G C -0.759 174.140 174.900 -0.001 0.000 1.390 150 G CA -0.136 44.977 45.100 0.022 0.000 0.850 150 G HN 0.435 nan 8.290 nan 0.000 0.557 151 D N -1.707 118.682 120.400 -0.018 0.000 2.530 151 D HA 0.570 5.236 4.640 0.043 0.000 0.282 151 D C 1.957 178.219 176.300 -0.063 0.000 1.204 151 D CA 0.655 54.636 54.000 -0.033 0.000 1.093 151 D CB -0.011 40.772 40.800 -0.029 0.000 1.154 151 D HN 1.088 nan 8.370 nan 0.000 0.593 152 S N -1.500 114.156 115.700 -0.073 0.000 2.481 152 S HA -0.093 4.403 4.470 0.043 0.000 0.231 152 S C 1.630 176.132 174.600 -0.163 0.000 0.996 152 S CA 0.263 58.401 58.200 -0.104 0.000 0.942 152 S CB -0.439 62.709 63.200 -0.088 0.000 0.768 152 S HN 0.416 nan 8.310 nan 0.000 0.520 153 R N 0.133 120.545 120.500 -0.147 0.000 2.236 153 R HA 0.227 4.593 4.340 0.043 0.000 0.208 153 R C -0.087 176.093 176.300 -0.200 0.000 1.036 153 R CA 0.350 56.339 56.100 -0.184 0.000 1.001 153 R CB -0.067 30.151 30.300 -0.138 0.000 0.896 153 R HN 0.386 nan 8.270 nan 0.000 0.464 154 I N 0.244 120.717 120.570 -0.163 0.000 2.396 154 I HA 0.066 4.262 4.170 0.043 0.000 0.292 154 I C 1.177 177.147 176.117 -0.246 0.000 0.999 154 I CA 0.280 61.487 61.300 -0.154 0.000 1.310 154 I CB 1.785 39.745 38.000 -0.065 0.000 1.404 154 I HN -0.058 nan 8.210 nan 0.000 0.496 155 S N 4.833 120.304 115.700 -0.382 0.000 2.406 155 S HA 0.111 4.607 4.470 0.043 0.000 0.224 155 S C 0.003 174.193 174.600 -0.684 0.000 1.030 155 S CA 0.510 58.262 58.200 -0.746 0.000 0.958 155 S CB 0.249 62.583 63.200 -1.444 0.000 0.811 155 S HN 0.556 nan 8.310 nan 0.000 0.489 156 W N 0.788 122.077 121.300 -0.018 0.000 3.032 156 W HA 0.398 5.084 4.660 0.043 0.000 0.335 156 W C -3.239 173.300 176.519 0.034 0.000 1.154 156 W CA -2.851 54.493 57.345 -0.002 0.000 1.204 156 W CB -0.069 29.409 29.460 0.028 0.000 1.416 156 W HN -0.167 nan 8.180 nan 0.000 0.521 157 P HA 0.075 nan 4.420 nan 0.000 0.265 157 P C 0.888 178.302 177.300 0.190 0.000 1.187 157 P CA 1.961 65.169 63.100 0.180 0.000 0.766 157 P CB 0.390 32.179 31.700 0.148 0.000 0.820 158 G N 1.004 109.888 108.800 0.141 0.000 2.205 158 G HA2 -0.288 3.698 3.960 0.043 0.000 0.261 158 G HA3 -0.288 3.698 3.960 0.043 0.000 0.261 158 G C 0.225 175.213 174.900 0.147 0.000 0.980 158 G CA 0.039 45.215 45.100 0.126 0.000 0.632 158 G HN 0.706 nan 8.290 nan 0.000 0.533 159 Q N 0.674 120.589 119.800 0.192 0.000 2.267 159 Q HA 0.535 4.901 4.340 0.043 0.000 0.255 159 Q C 0.394 176.468 176.000 0.123 0.000 0.923 159 Q CA -0.163 55.762 55.803 0.202 0.000 0.925 159 Q CB 1.438 30.375 28.738 0.331 0.000 1.195 159 Q HN 0.889 nan 8.270 nan 0.000 0.417 160 V N 2.262 122.235 119.914 0.097 0.000 2.630 160 V HA 0.666 4.812 4.120 0.043 0.000 0.305 160 V C -0.579 175.466 176.094 -0.083 0.000 1.046 160 V CA -0.881 61.428 62.300 0.014 0.000 0.934 160 V CB 1.450 33.364 31.823 0.151 0.000 1.003 160 V HN 0.782 nan 8.190 nan 0.000 0.451 161 L N 2.674 123.810 121.223 -0.144 0.000 2.319 161 L HA 0.635 5.001 4.340 0.043 0.000 0.267 161 L C 1.788 178.687 176.870 0.049 0.000 1.011 161 L CA -0.265 54.566 54.840 -0.016 0.000 0.818 161 L CB 1.972 44.014 42.059 -0.029 0.000 1.316 161 L HN 0.828 nan 8.230 nan 0.000 0.432 162 G N -0.017 108.993 108.800 0.349 0.000 2.507 162 G HA2 -0.269 3.717 3.960 0.043 0.000 0.221 162 G HA3 -0.269 3.717 3.960 0.043 0.000 0.221 162 G C 1.142 176.218 174.900 0.293 0.000 1.119 162 G CA 1.301 46.650 45.100 0.415 0.000 0.751 162 G HN 0.827 nan 8.290 nan 0.000 0.574 163 C N -1.495 117.858 119.300 0.088 0.000 2.791 163 C HA 0.483 4.969 4.460 0.043 0.000 0.270 163 C C 0.386 175.326 174.990 -0.084 0.000 1.257 163 C CA -1.257 57.805 59.018 0.074 0.000 1.699 163 C CB -1.045 26.725 27.740 0.051 0.000 1.904 163 C HN 0.258 nan 8.230 nan 0.000 0.603 164 N N 0.045 118.502 118.700 -0.404 0.000 2.503 164 N HA 0.248 5.014 4.740 0.043 0.000 0.287 164 N C -1.626 173.499 175.510 -0.640 0.000 1.096 164 N CA -0.185 52.642 53.050 -0.372 0.000 0.936 164 N CB 1.092 39.474 38.487 -0.176 0.000 1.570 164 N HN 0.422 nan 8.380 nan 0.000 0.504 165 Y N 1.080 121.402 120.300 0.035 0.000 2.716 165 Y HA 0.109 4.684 4.550 0.043 0.000 0.260 165 Y C 1.940 177.850 175.900 0.017 0.000 1.141 165 Y CA -0.325 57.783 58.100 0.012 0.000 1.168 165 Y CB 0.486 38.921 38.460 -0.041 0.000 1.189 165 Y HN 0.572 nan 8.280 nan 0.000 0.549 166 S N -0.918 114.830 115.700 0.080 0.000 2.419 166 S HA -0.194 4.302 4.470 0.043 0.000 0.233 166 S C 1.913 176.553 174.600 0.067 0.000 1.016 166 S CA 1.310 59.548 58.200 0.064 0.000 0.974 166 S CB -1.083 62.133 63.200 0.027 0.000 0.786 166 S HN 0.415 nan 8.310 nan 0.000 0.492 167 V N -0.989 118.971 119.914 0.077 0.000 2.913 167 V HA 0.314 4.460 4.120 0.043 0.000 0.260 167 V C 2.135 178.280 176.094 0.086 0.000 1.098 167 V CA 1.130 63.479 62.300 0.081 0.000 1.121 167 V CB -1.319 30.561 31.823 0.094 0.000 0.714 167 V HN 0.566 nan 8.190 nan 0.000 0.487 168 A N -0.572 122.309 122.820 0.101 0.000 2.348 168 A HA 0.302 4.648 4.320 0.043 0.000 0.224 168 A C 1.112 178.733 177.584 0.062 0.000 1.227 168 A CA -0.214 51.873 52.037 0.084 0.000 0.885 168 A CB -0.098 18.957 19.000 0.093 0.000 0.933 168 A HN 0.370 nan 8.150 nan 0.000 0.506 169 K N 1.481 121.918 120.400 0.063 0.000 2.502 169 K HA 0.335 4.681 4.320 0.043 0.000 0.244 169 K C -0.261 176.364 176.600 0.041 0.000 1.249 169 K CA 0.168 56.484 56.287 0.049 0.000 1.193 169 K CB -0.642 31.887 32.500 0.049 0.000 1.674 169 K HN 0.415 nan 8.250 nan 0.000 0.302 170 V N -3.489 116.449 119.914 0.039 0.000 3.165 170 V HA 0.734 4.880 4.120 0.043 0.000 0.309 170 V C 0.036 176.150 176.094 0.032 0.000 1.267 170 V CA -1.556 60.766 62.300 0.035 0.000 1.067 170 V CB 1.183 33.028 31.823 0.038 0.000 1.082 170 V HN 0.341 nan 8.190 nan 0.000 0.451 171 R N -0.435 120.083 120.500 0.030 0.000 2.490 171 R HA 0.840 5.206 4.340 0.043 0.000 0.280 171 R C 0.476 176.795 176.300 0.033 0.000 1.077 171 R CA 0.325 56.442 56.100 0.029 0.000 1.065 171 R CB 0.121 30.437 30.300 0.027 0.000 1.003 171 R HN 2.720 nan 8.270 nan 0.000 0.470 172 G N -0.316 108.504 108.800 0.034 0.000 2.325 172 G HA2 0.315 4.301 3.960 0.043 0.000 0.297 172 G HA3 0.315 4.301 3.960 0.043 0.000 0.297 172 G C -0.200 174.726 174.900 0.042 0.000 1.448 172 G CA -0.084 45.039 45.100 0.040 0.000 0.838 172 G HN 0.542 nan 8.290 nan 0.000 0.579 173 E N -0.963 119.268 120.200 0.052 0.000 2.364 173 E HA 0.355 4.730 4.350 0.043 0.000 0.196 173 E C 1.041 177.680 176.600 0.065 0.000 0.990 173 E CA 0.601 57.035 56.400 0.056 0.000 0.886 173 E CB 1.056 30.796 29.700 0.066 0.000 0.866 173 E HN 0.856 nan 8.360 nan 0.000 0.493 174 G N 0.607 109.449 108.800 0.069 0.000 2.601 174 G HA2 0.510 4.496 3.960 0.043 0.000 0.291 174 G HA3 0.510 4.496 3.960 0.043 0.000 0.291 174 G C -1.557 173.378 174.900 0.058 0.000 1.456 174 G CA -0.830 44.321 45.100 0.084 0.000 0.804 174 G HN -0.035 nan 8.290 nan 0.000 0.499 175 I N 0.759 121.362 120.570 0.054 0.000 2.378 175 I HA 0.380 4.576 4.170 0.043 0.000 0.291 175 I C -0.727 175.397 176.117 0.010 0.000 0.992 175 I CA -0.840 60.477 61.300 0.028 0.000 1.154 175 I CB 1.943 39.955 38.000 0.021 0.000 1.315 175 I HN 0.338 nan 8.210 nan 0.000 0.448 176 L N 7.604 128.817 121.223 -0.016 0.000 2.264 176 L HA 0.484 4.850 4.340 0.043 0.000 0.289 176 L C -1.193 175.697 176.870 0.034 0.000 1.044 176 L CA 0.006 54.818 54.840 -0.047 0.000 0.807 176 L CB 0.923 42.902 42.059 -0.133 0.000 1.192 176 L HN 0.413 nan 8.230 nan 0.000 0.425 177 F N 6.438 126.333 119.950 -0.093 0.000 2.427 177 F HA 0.627 5.181 4.527 0.044 0.000 0.346 177 F C -0.690 175.072 175.800 -0.063 0.000 1.120 177 F CA -0.761 57.208 58.000 -0.052 0.000 1.033 177 F CB 0.901 39.887 39.000 -0.023 0.000 1.126 177 F HN 0.363 nan 8.300 nan 0.000 0.462 178 I N 6.740 126.830 120.570 -0.800 0.000 2.330 178 I HA 0.710 4.906 4.170 0.043 0.000 0.286 178 I C 0.267 175.810 176.117 -0.957 0.000 1.025 178 I CA -0.198 60.685 61.300 -0.696 0.000 1.197 178 I CB 0.691 38.418 38.000 -0.456 0.000 1.358 178 I HN 0.843 nan 8.210 nan 0.000 0.467 179 G N 3.711 112.101 108.800 -0.683 0.000 2.341 179 G HA2 0.265 4.251 3.960 0.043 0.000 0.293 179 G HA3 0.265 4.251 3.960 0.043 0.000 0.293 179 G C -1.228 173.804 174.900 0.220 0.000 1.298 179 G CA -0.462 44.503 45.100 -0.225 0.000 0.868 179 G HN 0.575 nan 8.290 nan 0.000 0.540 180 S N -1.082 114.872 115.700 0.424 0.000 2.690 180 S HA 0.944 5.440 4.470 0.043 0.000 0.291 180 S C 0.629 175.482 174.600 0.421 0.000 1.138 180 S CA 0.697 59.135 58.200 0.397 0.000 1.013 180 S CB 1.487 64.910 63.200 0.372 0.000 1.053 180 S HN 2.844 nan 8.310 nan 0.000 0.539 181 G N 0.118 109.084 108.800 0.277 0.000 2.730 181 G HA2 -0.083 3.903 3.960 0.043 0.000 0.686 181 G HA3 -0.083 3.903 3.960 0.043 0.000 0.686 181 G C -0.036 174.944 174.900 0.133 0.000 1.343 181 G CA -0.273 44.945 45.100 0.198 0.000 0.826 181 G HN 1.769 nan 8.290 nan 0.000 0.582 182 I N -2.385 118.224 120.570 0.065 0.000 4.082 182 I HA 0.483 4.679 4.170 0.043 0.000 0.337 182 I C 1.897 177.951 176.117 -0.105 0.000 1.352 182 I CA 0.110 61.393 61.300 -0.029 0.000 1.097 182 I CB 0.026 38.016 38.000 -0.016 0.000 1.048 182 I HN 0.416 nan 8.210 nan 0.000 0.393 183 F N 2.540 122.374 119.950 -0.193 0.000 2.084 183 F HA -0.122 4.430 4.527 0.043 0.000 0.296 183 F C 2.489 178.106 175.800 -0.306 0.000 1.111 183 F CA 2.025 59.884 58.000 -0.235 0.000 1.224 183 F CB -0.349 38.529 39.000 -0.202 0.000 0.991 183 F HN 0.067 nan 8.300 nan 0.000 0.471 184 H N -0.280 118.723 119.070 -0.111 0.000 2.290 184 H HA -0.130 4.452 4.556 0.043 0.000 0.298 184 H C -0.739 174.158 175.328 -0.717 0.000 1.087 184 H CA 2.234 58.094 56.048 -0.315 0.000 1.291 184 H CB -1.853 27.679 29.762 -0.383 0.000 1.369 184 H HN 0.218 nan 8.280 nan 0.000 0.492 185 P HA -0.172 nan 4.420 nan 0.000 0.215 185 P C 1.492 178.497 177.300 -0.491 0.000 1.153 185 P CA 0.957 63.716 63.100 -0.568 0.000 0.853 185 P CB 0.053 31.519 31.700 -0.391 0.000 0.788 186 L N -0.226 120.683 121.223 -0.524 0.000 2.017 186 L HA -0.036 4.330 4.340 0.043 0.000 0.208 186 L C 2.431 178.796 176.870 -0.841 0.000 1.073 186 L CA 2.389 56.879 54.840 -0.584 0.000 0.745 186 L CB -1.682 39.989 42.059 -0.646 0.000 0.894 186 L HN -0.029 nan 8.230 nan 0.000 0.432 187 G N -0.572 107.485 108.800 -1.238 0.000 2.469 187 G HA2 -0.287 3.699 3.960 0.043 0.000 0.219 187 G HA3 -0.287 3.699 3.960 0.043 0.000 0.219 187 G C 1.630 175.542 174.900 -1.646 0.000 1.150 187 G CA 1.293 45.170 45.100 -2.038 0.000 0.763 187 G HN 0.428 nan 8.290 nan 0.000 0.561 188 L N 0.603 121.045 121.223 -1.302 0.000 2.046 188 L HA -0.056 4.310 4.340 0.043 0.000 0.208 188 L C 3.439 180.032 176.870 -0.461 0.000 1.077 188 L CA 1.061 55.415 54.840 -0.810 0.000 0.747 188 L CB -0.449 41.323 42.059 -0.477 0.000 0.896 188 L HN 0.310 nan 8.230 nan 0.000 0.432 189 A N -0.248 122.337 122.820 -0.392 0.000 1.865 189 A HA -0.166 4.180 4.320 0.043 0.000 0.217 189 A C 2.322 179.811 177.584 -0.158 0.000 1.191 189 A CA 2.042 53.954 52.037 -0.209 0.000 0.623 189 A CB -0.915 17.988 19.000 -0.162 0.000 0.826 189 A HN 0.188 nan 8.150 nan 0.000 0.444 190 V N -0.196 119.598 119.914 -0.199 0.000 2.307 190 V HA -0.214 3.932 4.120 0.043 0.000 0.245 190 V C 3.035 179.116 176.094 -0.021 0.000 1.045 190 V CA 1.939 64.226 62.300 -0.021 0.000 1.024 190 V CB -1.294 30.627 31.823 0.162 0.000 0.651 190 V HN 0.613 nan 8.190 nan 0.000 0.449 191 A N 0.543 123.264 122.820 -0.165 0.000 1.969 191 A HA -0.188 4.158 4.320 0.043 0.000 0.218 191 A C 2.395 179.957 177.584 -0.036 0.000 1.169 191 A CA 2.431 54.424 52.037 -0.072 0.000 0.635 191 A CB -0.645 18.277 19.000 -0.131 0.000 0.810 191 A HN 0.652 nan 8.150 nan 0.000 0.445 192 T N -6.241 108.271 114.554 -0.071 0.000 3.015 192 T HA 0.235 4.611 4.350 0.043 0.000 0.250 192 T C 0.859 175.556 174.700 -0.005 0.000 1.057 192 T CA 0.572 62.654 62.100 -0.028 0.000 1.066 192 T CB 0.092 68.937 68.868 -0.039 0.000 0.959 192 T HN 0.304 nan 8.240 nan 0.000 0.488 193 R N 0.717 121.212 120.500 -0.008 0.000 3.770 193 R HA -0.087 4.279 4.340 0.043 0.000 0.305 193 R C -0.540 175.768 176.300 0.013 0.000 1.184 193 R CA 0.699 56.807 56.100 0.013 0.000 0.823 193 R CB -1.809 28.508 30.300 0.028 0.000 1.285 193 R HN 0.431 nan 8.270 nan 0.000 0.499 194 K N 0.396 120.798 120.400 0.004 0.000 2.168 194 K HA 0.370 4.716 4.320 0.043 0.000 0.239 194 K C 0.229 176.850 176.600 0.036 0.000 0.999 194 K CA -1.173 55.127 56.287 0.022 0.000 0.900 194 K CB 0.932 33.446 32.500 0.022 0.000 1.111 194 K HN -0.196 nan 8.250 nan 0.000 0.452 195 K N 0.812 121.254 120.400 0.071 0.000 2.350 195 K HA 0.149 4.495 4.320 0.043 0.000 0.279 195 K C -0.940 175.752 176.600 0.153 0.000 1.027 195 K CA -0.026 56.340 56.287 0.131 0.000 0.969 195 K CB 0.438 33.038 32.500 0.166 0.000 0.954 195 K HN 0.261 nan 8.250 nan 0.000 0.474 196 V N 5.727 125.741 119.914 0.168 0.000 2.487 196 V HA 0.397 4.543 4.120 0.043 0.000 0.298 196 V C -1.085 175.056 176.094 0.077 0.000 1.028 196 V CA -1.071 61.280 62.300 0.086 0.000 0.860 196 V CB 1.427 33.240 31.823 -0.017 0.000 0.991 196 V HN 0.617 nan 8.190 nan 0.000 0.427 197 L N 4.910 126.071 121.223 -0.104 0.000 2.313 197 L HA 0.911 5.277 4.340 0.043 0.000 0.283 197 L C 0.119 176.885 176.870 -0.174 0.000 1.013 197 L CA -0.292 54.292 54.840 -0.427 0.000 0.816 197 L CB 1.250 42.803 42.059 -0.843 0.000 1.236 197 L HN 0.756 nan 8.230 nan 0.000 0.419 198 A N 6.559 129.319 122.820 -0.100 0.000 2.288 198 A HA 0.779 5.125 4.320 0.043 0.000 0.320 198 A C -0.744 176.866 177.584 0.044 0.000 1.217 198 A CA -0.420 51.676 52.037 0.099 0.000 0.840 198 A CB 0.389 19.499 19.000 0.183 0.000 1.179 198 A HN 0.697 nan 8.150 nan 0.000 0.504 199 I N 2.360 122.941 120.570 0.018 0.000 2.382 199 I HA 0.207 4.403 4.170 0.043 0.000 0.286 199 I C -0.699 175.388 176.117 -0.049 0.000 1.002 199 I CA -0.577 60.709 61.300 -0.023 0.000 1.135 199 I CB 1.873 39.817 38.000 -0.094 0.000 1.288 199 I HN 0.607 nan 8.210 nan 0.000 0.448 200 D N 9.557 129.962 120.400 0.008 0.000 2.339 200 D HA 0.162 4.828 4.640 0.043 0.000 0.241 200 D C -1.564 174.691 176.300 -0.075 0.000 1.183 200 D CA -2.085 51.926 54.000 0.017 0.000 0.859 200 D CB 1.677 42.545 40.800 0.113 0.000 1.067 200 D HN 0.243 nan 8.370 nan 0.000 0.484 201 P HA -0.149 nan 4.420 nan 0.000 0.222 201 P C 0.929 178.046 177.300 -0.305 0.000 1.147 201 P CA 0.965 63.836 63.100 -0.382 0.000 0.790 201 P CB 0.123 31.400 31.700 -0.704 0.000 0.780 202 Y N 0.872 121.164 120.300 -0.013 0.000 2.206 202 Y HA -0.098 4.477 4.550 0.043 0.000 0.292 202 Y C 2.821 178.725 175.900 0.008 0.000 1.123 202 Y CA 1.940 60.051 58.100 0.018 0.000 1.142 202 Y CB -1.226 37.265 38.460 0.051 0.000 1.006 202 Y HN 0.061 nan 8.280 nan 0.000 0.518 203 T N -3.353 111.301 114.554 0.167 0.000 3.057 203 T HA 0.113 4.489 4.350 0.043 0.000 0.254 203 T C 0.924 175.656 174.700 0.054 0.000 1.094 203 T CA 0.513 62.673 62.100 0.100 0.000 1.088 203 T CB -0.120 68.803 68.868 0.092 0.000 0.934 203 T HN 0.277 nan 8.240 nan 0.000 0.497 204 K N 0.214 120.631 120.400 0.027 0.000 3.472 204 K HA -0.153 4.193 4.320 0.043 0.000 0.315 204 K C 0.532 177.172 176.600 0.066 0.000 1.320 204 K CA 0.344 56.641 56.287 0.016 0.000 0.962 204 K CB -2.369 30.137 32.500 0.009 0.000 1.251 204 K HN 0.699 nan 8.250 nan 0.000 0.443 205 A N 0.950 123.806 122.820 0.061 0.000 2.366 205 A HA 0.567 4.913 4.320 0.043 0.000 0.249 205 A C 0.142 177.784 177.584 0.097 0.000 1.084 205 A CA -0.042 52.024 52.037 0.049 0.000 0.794 205 A CB 0.046 19.037 19.000 -0.014 0.000 1.034 205 A HN 0.361 nan 8.150 nan 0.000 0.491 206 F N -1.047 118.879 119.950 -0.040 0.000 2.603 206 F HA 0.830 5.383 4.527 0.043 0.000 0.317 206 F C -0.320 175.424 175.800 -0.093 0.000 1.066 206 F CA -0.829 57.109 58.000 -0.103 0.000 0.941 206 F CB 1.671 40.568 39.000 -0.172 0.000 1.291 206 F HN 0.309 nan 8.300 nan 0.000 0.472 207 S N 1.191 116.891 115.700 -0.000 0.000 2.575 207 S HA 0.321 4.817 4.470 0.043 0.000 0.278 207 S C -1.988 172.592 174.600 -0.032 0.000 1.139 207 S CA -0.540 57.641 58.200 -0.031 0.000 0.954 207 S CB 0.841 64.033 63.200 -0.013 0.000 1.054 207 S HN 0.694 nan 8.310 nan 0.000 0.483 208 W N 3.893 125.295 121.300 0.170 0.000 2.332 208 W HA 0.432 5.118 4.660 0.043 0.000 0.306 208 W C -0.200 176.351 176.519 0.055 0.000 1.149 208 W CA -0.669 56.750 57.345 0.123 0.000 1.271 208 W CB 0.439 29.980 29.460 0.135 0.000 1.243 208 W HN 0.348 nan 8.180 nan 0.000 0.459 209 I N 3.435 124.147 120.570 0.237 0.000 2.496 209 I HA -0.007 4.189 4.170 0.043 0.000 0.285 209 I C 0.064 176.245 176.117 0.106 0.000 1.080 209 I CA -0.443 60.920 61.300 0.106 0.000 1.404 209 I CB 0.634 38.632 38.000 -0.003 0.000 1.403 209 I HN 0.414 nan 8.210 nan 0.000 0.539 210 D N 8.446 128.890 120.400 0.072 0.000 2.453 210 D HA 0.400 5.066 4.640 0.043 0.000 0.238 210 D C -1.749 174.578 176.300 0.045 0.000 1.088 210 D CA -1.555 52.480 54.000 0.059 0.000 0.854 210 D CB 1.771 42.608 40.800 0.063 0.000 1.076 210 D HN 0.226 nan 8.370 nan 0.000 0.533 211 P HA -0.031 nan 4.420 nan 0.000 0.233 211 P C 0.812 178.177 177.300 0.109 0.000 1.167 211 P CA 0.366 63.502 63.100 0.060 0.000 0.770 211 P CB 0.558 32.280 31.700 0.037 0.000 0.837 212 E N 0.502 120.744 120.200 0.069 0.000 2.110 212 E HA -0.162 4.214 4.350 0.043 0.000 0.193 212 E C 2.133 178.761 176.600 0.047 0.000 0.988 212 E CA 0.802 57.233 56.400 0.050 0.000 0.804 212 E CB -0.457 29.261 29.700 0.030 0.000 0.745 212 E HN 0.331 nan 8.360 nan 0.000 0.458 213 R N -0.254 120.285 120.500 0.065 0.000 2.096 213 R HA -0.131 4.235 4.340 0.043 0.000 0.235 213 R C 2.272 178.618 176.300 0.076 0.000 1.127 213 R CA 1.058 57.194 56.100 0.061 0.000 0.968 213 R CB -0.338 30.003 30.300 0.068 0.000 0.861 213 R HN 0.153 nan 8.270 nan 0.000 0.440 214 F N 0.993 120.918 119.950 -0.042 0.000 2.113 214 F HA -0.064 4.490 4.527 0.046 0.000 0.297 214 F C 1.828 177.544 175.800 -0.141 0.000 1.103 214 F CA 1.342 59.301 58.000 -0.067 0.000 1.248 214 F CB -0.164 38.798 39.000 -0.063 0.000 0.999 214 F HN -0.057 nan 8.300 nan 0.000 0.475 215 I N 0.151 120.617 120.570 -0.174 0.000 2.226 215 I HA -0.298 3.898 4.170 0.043 0.000 0.245 215 I C 2.580 178.607 176.117 -0.150 0.000 1.100 215 I CA 1.347 62.422 61.300 -0.375 0.000 1.374 215 I CB -0.510 37.395 38.000 -0.159 0.000 1.057 215 I HN 0.108 nan 8.210 nan 0.000 0.413 216 R N 1.029 121.501 120.500 -0.045 0.000 2.083 216 R HA -0.215 4.151 4.340 0.043 0.000 0.237 216 R C 2.712 179.003 176.300 -0.015 0.000 1.137 216 R CA 2.248 58.355 56.100 0.012 0.000 0.951 216 R CB -0.538 29.756 30.300 -0.008 0.000 0.851 216 R HN 0.345 nan 8.270 nan 0.000 0.434 217 K N 1.071 121.404 120.400 -0.112 0.000 2.063 217 K HA -0.136 4.210 4.320 0.043 0.000 0.208 217 K C 2.022 178.505 176.600 -0.195 0.000 1.048 217 K CA 1.449 57.656 56.287 -0.133 0.000 0.928 217 K CB -0.530 31.885 32.500 -0.141 0.000 0.713 217 K HN 0.043 nan 8.250 nan 0.000 0.442 218 R N -1.082 119.193 120.500 -0.375 0.000 2.092 218 R HA -0.047 4.319 4.340 0.043 0.000 0.231 218 R C 2.065 178.254 176.300 -0.184 0.000 1.119 218 R CA 1.186 57.066 56.100 -0.366 0.000 0.970 218 R CB -0.875 29.075 30.300 -0.584 0.000 0.864 218 R HN 0.761 nan 8.270 nan 0.000 0.440 219 W N 0.908 122.110 121.300 -0.164 0.000 2.392 219 W HA -0.092 4.586 4.660 0.030 0.000 0.279 219 W C 2.261 178.746 176.519 -0.057 0.000 1.225 219 W CA 1.402 58.703 57.345 -0.073 0.000 1.233 219 W CB -0.070 29.351 29.460 -0.065 0.000 1.122 219 W HN 0.166 nan 8.180 nan 0.000 0.561 220 A N -0.840 122.068 122.820 0.147 0.000 1.968 220 A HA -0.188 4.158 4.320 0.043 0.000 0.217 220 A C 1.937 179.540 177.584 0.032 0.000 1.169 220 A CA 1.101 53.190 52.037 0.086 0.000 0.638 220 A CB -0.439 18.585 19.000 0.040 0.000 0.812 220 A HN 0.181 nan 8.150 nan 0.000 0.446 221 Q N 0.010 119.794 119.800 -0.026 0.000 2.079 221 Q HA -0.044 4.322 4.340 0.043 0.000 0.200 221 Q C 2.090 178.057 176.000 -0.054 0.000 0.974 221 Q CA 1.246 57.015 55.803 -0.056 0.000 0.840 221 Q CB -0.479 28.195 28.738 -0.108 0.000 0.898 221 Q HN 0.776 nan 8.270 nan 0.000 0.430 222 I N 0.620 121.134 120.570 -0.094 0.000 2.286 222 I HA -0.248 3.948 4.170 0.043 0.000 0.248 222 I C 2.298 178.417 176.117 0.003 0.000 1.115 222 I CA 1.030 62.254 61.300 -0.128 0.000 1.392 222 I CB -0.460 37.295 38.000 -0.407 0.000 1.065 222 I HN 0.053 nan 8.210 nan 0.000 0.418 223 A N 1.023 123.900 122.820 0.095 0.000 1.873 223 A HA -0.204 4.142 4.320 0.043 0.000 0.215 223 A C 2.319 179.947 177.584 0.072 0.000 1.186 223 A CA 1.499 53.615 52.037 0.132 0.000 0.616 223 A CB -0.448 18.650 19.000 0.164 0.000 0.823 223 A HN 0.295 nan 8.150 nan 0.000 0.442 224 K N -0.345 120.081 120.400 0.044 0.000 2.152 224 K HA -0.116 4.230 4.320 0.043 0.000 0.206 224 K C 1.965 178.573 176.600 0.013 0.000 1.048 224 K CA 1.206 57.507 56.287 0.023 0.000 0.933 224 K CB -0.275 32.230 32.500 0.008 0.000 0.721 224 K HN 0.460 nan 8.250 nan 0.000 0.447 225 A N 0.341 123.170 122.820 0.016 0.000 2.208 225 A HA -0.027 4.319 4.320 0.043 0.000 0.209 225 A C 1.874 179.512 177.584 0.091 0.000 1.161 225 A CA 0.436 52.485 52.037 0.021 0.000 0.782 225 A CB -0.215 18.815 19.000 0.051 0.000 0.816 225 A HN 0.153 nan 8.150 nan 0.000 0.477 226 M N 0.108 119.755 119.600 0.080 0.000 2.144 226 M HA -0.165 4.341 4.480 0.043 0.000 0.260 226 M C 0.958 177.314 176.300 0.094 0.000 1.067 226 M CA 1.745 57.101 55.300 0.093 0.000 1.095 226 M CB -0.193 32.458 32.600 0.086 0.000 1.365 226 M HN 0.375 nan 8.290 nan 0.000 0.406 227 D N -0.111 120.329 120.400 0.067 0.000 2.350 227 D HA 0.176 4.842 4.640 0.043 0.000 0.213 227 D C 0.269 176.599 176.300 0.050 0.000 1.031 227 D CA 0.307 54.341 54.000 0.057 0.000 0.861 227 D CB 0.076 40.898 40.800 0.038 0.000 0.926 227 D HN 0.328 nan 8.370 nan 0.000 0.520 228 A N 0.980 123.816 122.820 0.027 0.000 2.540 228 A HA 0.293 4.639 4.320 0.043 0.000 0.239 228 A C 1.363 178.998 177.584 0.084 0.000 1.061 228 A CA 0.638 52.639 52.037 -0.061 0.000 0.758 228 A CB 0.491 19.267 19.000 -0.373 0.000 0.991 228 A HN 0.227 nan 8.150 nan 0.000 0.502 229 K N 1.921 122.349 120.400 0.047 0.000 2.335 229 K HA 0.180 4.526 4.320 0.043 0.000 0.195 229 K C 0.571 177.288 176.600 0.195 0.000 1.058 229 K CA 1.306 57.674 56.287 0.135 0.000 0.988 229 K CB -0.004 32.544 32.500 0.080 0.000 0.880 229 K HN 0.771 nan 8.250 nan 0.000 0.513 230 K N 0.199 120.643 120.400 0.073 0.000 2.413 230 K HA 0.615 4.961 4.320 0.043 0.000 0.257 230 K C -1.587 175.002 176.600 -0.019 0.000 0.946 230 K CA -0.764 55.612 56.287 0.149 0.000 0.823 230 K CB 1.540 34.141 32.500 0.170 0.000 1.109 230 K HN 0.108 nan 8.250 nan 0.000 0.427 231 F N 0.489 120.397 119.950 -0.070 0.000 2.508 231 F HA 0.497 5.048 4.527 0.040 0.000 0.325 231 F C 0.841 176.286 175.800 -0.593 0.000 1.090 231 F CA -0.678 57.168 58.000 -0.256 0.000 0.945 231 F CB 2.193 41.081 39.000 -0.186 0.000 1.156 231 F HN 0.564 nan 8.300 nan 0.000 0.463 232 G N 1.490 109.927 108.800 -0.605 0.000 2.416 232 G HA2 0.572 4.558 3.960 0.043 0.000 0.324 232 G HA3 0.572 4.558 3.960 0.043 0.000 0.324 232 G C -1.772 173.072 174.900 -0.093 0.000 1.194 232 G CA -0.620 44.072 45.100 -0.680 0.000 0.922 232 G HN 0.460 nan 8.290 nan 0.000 0.467 233 V N 4.078 123.924 119.914 -0.114 0.000 2.350 233 V HA 0.361 4.507 4.120 0.043 0.000 0.285 233 V C -0.038 176.054 176.094 -0.002 0.000 1.014 233 V CA -0.525 61.763 62.300 -0.019 0.000 0.831 233 V CB 1.011 32.799 31.823 -0.059 0.000 1.000 233 V HN 0.615 nan 8.190 nan 0.000 0.433 234 I N 5.982 126.580 120.570 0.047 0.000 2.359 234 I HA 0.585 4.781 4.170 0.043 0.000 0.294 234 I C 0.013 176.146 176.117 0.027 0.000 0.987 234 I CA -0.676 60.655 61.300 0.051 0.000 1.225 234 I CB 1.794 39.852 38.000 0.097 0.000 1.366 234 I HN 0.517 nan 8.210 nan 0.000 0.466 235 V N 1.977 121.905 119.914 0.022 0.000 2.919 235 V HA 0.691 4.837 4.120 0.043 0.000 0.316 235 V C -0.303 175.806 176.094 0.025 0.000 1.077 235 V CA -0.575 61.734 62.300 0.015 0.000 0.977 235 V CB 1.833 33.659 31.823 0.005 0.000 1.039 235 V HN 0.706 nan 8.190 nan 0.000 0.441 236 S N 0.979 116.691 115.700 0.020 0.000 2.472 236 S HA 0.554 5.050 4.470 0.043 0.000 0.303 236 S C 0.706 175.319 174.600 0.020 0.000 1.099 236 S CA -0.538 57.676 58.200 0.024 0.000 1.077 236 S CB 1.280 64.493 63.200 0.023 0.000 1.031 236 S HN 1.028 nan 8.310 nan 0.000 0.487 237 I N 1.246 121.832 120.570 0.026 0.000 3.428 237 I HA 0.263 4.459 4.170 0.043 0.000 0.286 237 I C 0.486 176.618 176.117 0.025 0.000 1.287 237 I CA -0.200 61.114 61.300 0.024 0.000 1.396 237 I CB -0.305 37.712 38.000 0.028 0.000 1.062 237 I HN 0.411 nan 8.210 nan 0.000 0.471 238 K N 2.601 123.019 120.400 0.029 0.000 2.550 238 K HA -0.046 4.300 4.320 0.043 0.000 0.280 238 K C 0.965 177.574 176.600 0.014 0.000 0.987 238 K CA 0.132 56.438 56.287 0.031 0.000 1.048 238 K CB 0.649 33.171 32.500 0.037 0.000 0.879 238 K HN 0.217 nan 8.250 nan 0.000 0.491 239 K N 1.703 122.111 120.400 0.012 0.000 2.044 239 K HA -0.174 4.172 4.320 0.043 0.000 0.210 239 K C 1.748 178.334 176.600 -0.023 0.000 1.049 239 K CA 1.982 58.267 56.287 -0.003 0.000 0.927 239 K CB -0.180 32.319 32.500 -0.002 0.000 0.713 239 K HN 0.863 nan 8.250 nan 0.000 0.443 240 G N -0.013 108.767 108.800 -0.035 0.000 3.088 240 G HA2 -0.090 3.896 3.960 0.043 0.000 0.212 240 G HA3 -0.090 3.896 3.960 0.043 0.000 0.212 240 G C 0.944 175.819 174.900 -0.041 0.000 1.173 240 G CA -0.104 44.961 45.100 -0.058 0.000 0.779 240 G HN 0.311 nan 8.290 nan 0.000 0.540 241 Q N -1.029 118.758 119.800 -0.021 0.000 2.322 241 Q HA 0.210 4.576 4.340 0.043 0.000 0.250 241 Q C 0.137 176.131 176.000 -0.009 0.000 0.853 241 Q CA -0.550 55.245 55.803 -0.013 0.000 0.951 241 Q CB 0.703 29.440 28.738 -0.002 0.000 1.114 241 Q HN 0.330 nan 8.270 nan 0.000 0.523 242 L N 2.321 123.540 121.223 -0.008 0.000 2.559 242 L HA -0.021 4.345 4.340 0.043 0.000 0.274 242 L C -0.240 176.623 176.870 -0.011 0.000 1.205 242 L CA 1.249 56.086 54.840 -0.005 0.000 0.907 242 L CB 0.202 42.260 42.059 -0.003 0.000 1.153 242 L HN 0.006 nan 8.230 nan 0.000 0.490 243 R N 4.780 125.273 120.500 -0.011 0.000 2.738 243 R HA 0.133 4.499 4.340 0.043 0.000 0.280 243 R C 0.597 176.887 176.300 -0.016 0.000 1.456 243 R CA -0.543 55.548 56.100 -0.016 0.000 1.612 243 R CB 0.427 30.716 30.300 -0.018 0.000 1.286 243 R HN 0.574 nan 8.270 nan 0.000 0.660 244 L N 1.452 122.667 121.223 -0.014 0.000 1.976 244 L HA -0.101 4.265 4.340 0.043 0.000 0.209 244 L C 2.254 179.113 176.870 -0.018 0.000 1.071 244 L CA 2.392 57.224 54.840 -0.014 0.000 0.746 244 L CB -0.428 41.625 42.059 -0.010 0.000 0.890 244 L HN 0.499 nan 8.230 nan 0.000 0.432 245 A N -1.097 121.712 122.820 -0.018 0.000 1.917 245 A HA -0.319 4.027 4.320 0.043 0.000 0.219 245 A C 2.329 179.898 177.584 -0.025 0.000 1.182 245 A CA 2.167 54.192 52.037 -0.020 0.000 0.633 245 A CB -0.785 18.204 19.000 -0.018 0.000 0.819 245 A HN 0.617 nan 8.150 nan 0.000 0.448 246 E N -0.585 119.599 120.200 -0.027 0.000 2.072 246 E HA -0.060 4.316 4.350 0.043 0.000 0.191 246 E C 2.220 178.796 176.600 -0.040 0.000 0.985 246 E CA 0.880 57.260 56.400 -0.034 0.000 0.801 246 E CB -0.242 29.438 29.700 -0.033 0.000 0.750 246 E HN 0.566 nan 8.360 nan 0.000 0.452 247 A N 1.298 124.096 122.820 -0.036 0.000 1.902 247 A HA -0.228 4.118 4.320 0.043 0.000 0.217 247 A C 1.989 179.547 177.584 -0.044 0.000 1.181 247 A CA 1.680 53.693 52.037 -0.040 0.000 0.623 247 A CB -0.374 18.607 19.000 -0.031 0.000 0.818 247 A HN 0.123 nan 8.150 nan 0.000 0.443 248 K N -0.884 119.494 120.400 -0.036 0.000 2.032 248 K HA -0.165 4.181 4.320 0.043 0.000 0.209 248 K C 2.418 178.994 176.600 -0.040 0.000 1.048 248 K CA 1.380 57.646 56.287 -0.035 0.000 0.927 248 K CB -0.235 32.249 32.500 -0.026 0.000 0.712 248 K HN 0.291 nan 8.250 nan 0.000 0.441 249 R N 0.944 121.420 120.500 -0.039 0.000 2.096 249 R HA -0.144 4.222 4.340 0.043 0.000 0.240 249 R C 2.161 178.427 176.300 -0.057 0.000 1.139 249 R CA 1.359 57.434 56.100 -0.042 0.000 0.952 249 R CB -0.299 29.977 30.300 -0.040 0.000 0.854 249 R HN 0.197 nan 8.270 nan 0.000 0.436 250 I N 0.543 121.071 120.570 -0.070 0.000 2.286 250 I HA -0.205 3.991 4.170 0.043 0.000 0.248 250 I C 2.479 178.530 176.117 -0.109 0.000 1.115 250 I CA 0.884 62.125 61.300 -0.099 0.000 1.392 250 I CB -1.000 36.939 38.000 -0.103 0.000 1.065 250 I HN -0.024 nan 8.210 nan 0.000 0.418 251 V N 1.095 120.957 119.914 -0.086 0.000 2.255 251 V HA -0.308 3.838 4.120 0.043 0.000 0.247 251 V C 2.618 178.671 176.094 -0.069 0.000 1.051 251 V CA 2.041 64.291 62.300 -0.083 0.000 1.018 251 V CB -0.731 31.054 31.823 -0.064 0.000 0.641 251 V HN 0.367 nan 8.190 nan 0.000 0.445 252 K N -0.576 119.794 120.400 -0.051 0.000 2.103 252 K HA -0.211 4.135 4.320 0.043 0.000 0.207 252 K C 2.050 178.635 176.600 -0.026 0.000 1.048 252 K CA 1.512 57.779 56.287 -0.034 0.000 0.930 252 K CB -0.220 32.264 32.500 -0.027 0.000 0.716 252 K HN 0.305 nan 8.250 nan 0.000 0.444 253 L N 0.876 122.076 121.223 -0.039 0.000 2.072 253 L HA -0.053 4.313 4.340 0.043 0.000 0.205 253 L C 1.808 178.674 176.870 -0.006 0.000 1.079 253 L CA 1.393 56.226 54.840 -0.012 0.000 0.752 253 L CB -0.216 41.802 42.059 -0.068 0.000 0.906 253 L HN 0.195 nan 8.230 nan 0.000 0.436 254 L N -0.928 120.224 121.223 -0.117 0.000 2.093 254 L HA -0.204 4.162 4.340 0.043 0.000 0.208 254 L C 2.502 179.332 176.870 -0.066 0.000 1.085 254 L CA 1.231 55.959 54.840 -0.186 0.000 0.755 254 L CB -0.435 41.407 42.059 -0.362 0.000 0.904 254 L HN 0.214 nan 8.230 nan 0.000 0.435 255 K N 0.263 120.640 120.400 -0.040 0.000 2.057 255 K HA -0.170 4.176 4.320 0.043 0.000 0.206 255 K C 2.510 179.108 176.600 -0.004 0.000 1.050 255 K CA 1.630 57.909 56.287 -0.014 0.000 0.935 255 K CB -0.283 32.208 32.500 -0.016 0.000 0.715 255 K HN 0.240 nan 8.250 nan 0.000 0.439 256 K N 1.125 121.527 120.400 0.003 0.000 2.209 256 K HA -0.154 4.192 4.320 0.043 0.000 0.204 256 K C 1.219 177.728 176.600 -0.151 0.000 1.048 256 K CA 1.745 58.001 56.287 -0.053 0.000 0.940 256 K CB -0.870 31.605 32.500 -0.041 0.000 0.729 256 K HN 0.367 nan 8.250 nan 0.000 0.451 257 H N -1.031 118.002 119.070 -0.061 0.000 2.568 257 H HA 0.404 4.967 4.556 0.011 0.000 0.302 257 H C 1.177 176.481 175.328 -0.039 0.000 1.065 257 H CA 0.147 56.163 56.048 -0.054 0.000 1.140 257 H CB 0.031 29.748 29.762 -0.074 0.000 1.474 257 H HN 0.596 nan 8.280 nan 0.000 0.545 258 G N 1.146 109.962 108.800 0.027 0.000 2.272 258 G HA2 -0.331 3.655 3.960 0.043 0.000 0.280 258 G HA3 -0.331 3.655 3.960 0.043 0.000 0.280 258 G C 0.054 174.984 174.900 0.050 0.000 1.067 258 G CA -0.043 45.074 45.100 0.027 0.000 0.902 258 G HN 0.335 nan 8.290 nan 0.000 0.500 259 R N -0.508 120.017 120.500 0.041 0.000 2.873 259 R HA 0.682 5.048 4.340 0.043 0.000 0.264 259 R C 0.113 176.455 176.300 0.070 0.000 1.026 259 R CA -0.729 55.415 56.100 0.074 0.000 1.002 259 R CB 1.113 31.426 30.300 0.021 0.000 1.174 259 R HN 0.393 nan 8.270 nan 0.000 0.488 260 E N 0.226 120.503 120.200 0.129 0.000 2.231 260 E HA 0.677 5.053 4.350 0.043 0.000 0.277 260 E C -1.128 175.544 176.600 0.120 0.000 0.999 260 E CA -0.701 55.764 56.400 0.108 0.000 0.827 260 E CB 1.869 31.644 29.700 0.125 0.000 1.101 260 E HN 0.549 nan 8.360 nan 0.000 0.393 261 A N 2.735 125.581 122.820 0.043 0.000 2.488 261 A HA 0.697 5.043 4.320 0.043 0.000 0.298 261 A C -1.194 176.343 177.584 -0.080 0.000 1.044 261 A CA -0.707 51.315 52.037 -0.025 0.000 0.693 261 A CB 1.538 20.499 19.000 -0.066 0.000 1.272 261 A HN 0.526 nan 8.150 nan 0.000 0.402 262 R N 1.778 122.149 120.500 -0.216 0.000 2.575 262 R HA 0.652 5.018 4.340 0.043 0.000 0.293 262 R C -1.677 174.479 176.300 -0.240 0.000 0.983 262 R CA -0.496 55.479 56.100 -0.208 0.000 0.887 262 R CB 1.285 31.455 30.300 -0.216 0.000 1.184 262 R HN 0.825 nan 8.270 nan 0.000 0.445 263 L N 5.349 126.492 121.223 -0.134 0.000 2.367 263 L HA 0.486 4.852 4.340 0.043 0.000 0.275 263 L C -0.868 175.941 176.870 -0.101 0.000 1.129 263 L CA -0.147 54.632 54.840 -0.102 0.000 0.839 263 L CB 0.485 42.510 42.059 -0.057 0.000 1.133 263 L HN 0.689 nan 8.230 nan 0.000 0.453 264 I N 4.948 125.470 120.570 -0.080 0.000 2.474 264 I HA 0.360 4.556 4.170 0.043 0.000 0.294 264 I C -0.808 175.314 176.117 0.008 0.000 1.005 264 I CA -0.792 60.480 61.300 -0.047 0.000 1.113 264 I CB 2.064 40.039 38.000 -0.041 0.000 1.289 264 I HN 0.210 nan 8.210 nan 0.000 0.436 265 V N 6.818 126.750 119.914 0.030 0.000 2.384 265 V HA 0.529 4.675 4.120 0.043 0.000 0.287 265 V C 0.099 176.228 176.094 0.058 0.000 1.020 265 V CA -0.363 61.960 62.300 0.038 0.000 0.850 265 V CB 1.328 33.170 31.823 0.032 0.000 0.987 265 V HN 0.664 nan 8.190 nan 0.000 0.436 266 M N 2.800 122.432 119.600 0.053 0.000 2.755 266 M HA 0.538 5.044 4.480 0.043 0.000 0.298 266 M C 0.472 176.799 176.300 0.044 0.000 1.251 266 M CA -0.756 54.577 55.300 0.055 0.000 0.817 266 M CB 1.935 34.570 32.600 0.059 0.000 1.760 266 M HN 0.525 nan 8.290 nan 0.000 0.473 267 N N 0.347 119.072 118.700 0.042 0.000 2.648 267 N HA 0.063 4.829 4.740 0.043 0.000 0.234 267 N C -0.607 174.926 175.510 0.037 0.000 1.034 267 N CA 0.695 53.770 53.050 0.042 0.000 1.205 267 N CB 0.295 38.810 38.487 0.047 0.000 1.573 267 N HN 0.564 nan 8.380 nan 0.000 0.615 268 D N 1.448 121.867 120.400 0.032 0.000 2.358 268 D HA 0.070 4.736 4.640 0.043 0.000 0.258 268 D C -0.498 175.806 176.300 0.007 0.000 1.223 268 D CA 0.038 54.047 54.000 0.015 0.000 0.886 268 D CB 1.076 41.880 40.800 0.007 0.000 1.120 268 D HN -0.002 nan 8.370 nan 0.000 0.482 269 V N 4.481 124.406 119.914 0.018 0.000 2.397 269 V HA 0.023 4.169 4.120 0.043 0.000 0.262 269 V C 0.593 176.710 176.094 0.038 0.000 1.047 269 V CA -0.009 62.324 62.300 0.055 0.000 1.003 269 V CB 0.021 31.901 31.823 0.094 0.000 1.037 269 V HN 0.404 nan 8.190 nan 0.000 0.480 270 N N 4.085 122.759 118.700 -0.043 0.000 2.549 270 N HA 0.162 4.928 4.740 0.043 0.000 0.281 270 N C 0.194 175.458 175.510 -0.411 0.000 1.084 270 N CA -0.664 52.249 53.050 -0.228 0.000 0.862 270 N CB 0.956 39.325 38.487 -0.197 0.000 1.333 270 N HN 0.450 nan 8.380 nan 0.000 0.523 271 Y N 4.377 124.045 120.300 -1.054 0.000 2.102 271 Y HA -0.289 4.287 4.550 0.043 0.000 0.280 271 Y C 1.551 177.105 175.900 -0.577 0.000 1.178 271 Y CA 2.196 59.494 58.100 -1.337 0.000 1.146 271 Y CB -0.253 36.738 38.460 -2.449 0.000 0.968 271 Y HN 0.653 nan 8.280 nan 0.000 0.504 272 H N 0.242 118.937 119.070 -0.625 0.000 2.292 272 H HA -0.223 4.359 4.556 0.043 0.000 0.292 272 H C 2.035 177.080 175.328 -0.472 0.000 1.100 272 H CA 2.077 57.814 56.048 -0.519 0.000 1.238 272 H CB -0.696 28.891 29.762 -0.292 0.000 1.355 272 H HN 0.369 nan 8.280 nan 0.000 0.484 273 K N 0.392 120.657 120.400 -0.225 0.000 2.360 273 K HA -0.012 4.334 4.320 0.043 0.000 0.201 273 K C 1.788 178.244 176.600 -0.241 0.000 1.046 273 K CA 0.605 56.779 56.287 -0.188 0.000 0.945 273 K CB 0.121 32.557 32.500 -0.106 0.000 0.750 273 K HN 0.244 nan 8.250 nan 0.000 0.464 274 L N 0.167 121.209 121.223 -0.302 0.000 2.607 274 L HA 0.070 4.436 4.340 0.043 0.000 0.228 274 L C 1.309 178.065 176.870 -0.191 0.000 1.123 274 L CA 0.155 54.910 54.840 -0.141 0.000 0.890 274 L CB -0.059 41.947 42.059 -0.089 0.000 1.103 274 L HN 0.139 nan 8.230 nan 0.000 0.468 275 E N 1.016 120.990 120.200 -0.378 0.000 2.265 275 E HA -0.141 4.235 4.350 0.043 0.000 0.196 275 E C 2.092 178.604 176.600 -0.147 0.000 0.996 275 E CA 1.036 57.266 56.400 -0.283 0.000 0.832 275 E CB -0.024 29.477 29.700 -0.330 0.000 0.756 275 E HN 0.549 nan 8.360 nan 0.000 0.491 276 G N 0.193 108.849 108.800 -0.240 0.000 2.683 276 G HA2 -0.003 3.983 3.960 0.043 0.000 0.213 276 G HA3 -0.003 3.983 3.960 0.043 0.000 0.213 276 G C 0.336 175.131 174.900 -0.174 0.000 1.142 276 G CA -0.426 44.539 45.100 -0.225 0.000 0.793 276 G HN 0.027 nan 8.290 nan 0.000 0.534 277 F N 0.790 120.723 119.950 -0.030 0.000 2.490 277 F HA 0.228 4.781 4.527 0.044 0.000 0.336 277 F C -0.749 174.883 175.800 -0.280 0.000 1.178 277 F CA -1.874 56.039 58.000 -0.144 0.000 1.301 277 F CB 1.175 40.196 39.000 0.036 0.000 1.175 277 F HN -0.056 nan 8.300 nan 0.000 0.593 278 P HA 0.032 nan 4.420 nan 0.000 0.253 278 P C -0.560 176.532 177.300 -0.347 0.000 1.260 278 P CA 0.259 63.163 63.100 -0.325 0.000 0.800 278 P CB -0.236 31.271 31.700 -0.321 0.000 1.162 279 F N 0.566 120.542 119.950 0.043 0.000 2.459 279 F HA 0.176 4.728 4.527 0.041 0.000 0.346 279 F C 1.780 177.439 175.800 -0.235 0.000 1.128 279 F CA -0.144 57.752 58.000 -0.174 0.000 1.268 279 F CB 0.181 38.947 39.000 -0.390 0.000 1.161 279 F HN -0.163 nan 8.300 nan 0.000 0.583 280 E N 0.760 120.874 120.200 -0.144 0.000 2.340 280 E HA 0.372 4.748 4.350 0.043 0.000 0.194 280 E C 0.097 176.506 176.600 -0.319 0.000 0.996 280 E CA 0.308 56.594 56.400 -0.189 0.000 0.869 280 E CB 0.447 30.036 29.700 -0.185 0.000 0.835 280 E HN 0.621 nan 8.360 nan 0.000 0.493 281 A N -0.099 122.351 122.820 -0.617 0.000 2.602 281 A HA 0.675 5.021 4.320 0.043 0.000 0.290 281 A C -1.896 175.279 177.584 -0.682 0.000 1.114 281 A CA -0.631 51.053 52.037 -0.588 0.000 0.683 281 A CB 0.895 19.427 19.000 -0.780 0.000 1.281 281 A HN 0.098 nan 8.150 nan 0.000 0.416 282 Y N -0.867 119.422 120.300 -0.018 0.000 2.512 282 Y HA 0.580 5.158 4.550 0.047 0.000 0.348 282 Y C -0.328 175.602 175.900 0.051 0.000 0.990 282 Y CA -0.811 57.329 58.100 0.067 0.000 1.033 282 Y CB 2.639 41.189 38.460 0.150 0.000 1.259 282 Y HN 0.446 nan 8.280 nan 0.000 0.461 283 V N 3.522 123.567 119.914 0.217 0.000 2.409 283 V HA 0.387 4.533 4.120 0.043 0.000 0.291 283 V C -0.707 175.416 176.094 0.048 0.000 1.020 283 V CA -0.940 61.409 62.300 0.081 0.000 0.848 283 V CB 1.492 33.337 31.823 0.037 0.000 0.990 283 V HN 0.521 nan 8.190 nan 0.000 0.430 284 V N 5.842 125.742 119.914 -0.023 0.000 2.385 284 V HA 0.264 4.410 4.120 0.043 0.000 0.269 284 V C 0.240 176.311 176.094 -0.037 0.000 1.043 284 V CA -0.288 61.996 62.300 -0.028 0.000 0.906 284 V CB 1.622 33.398 31.823 -0.079 0.000 0.995 284 V HN 0.668 nan 8.190 nan 0.000 0.467 285 V N 4.916 124.819 119.914 -0.019 0.000 2.412 285 V HA 0.679 4.825 4.120 0.043 0.000 0.270 285 V C 0.561 176.646 176.094 -0.016 0.000 1.169 285 V CA 0.613 62.898 62.300 -0.026 0.000 1.319 285 V CB -0.201 31.606 31.823 -0.028 0.000 1.467 285 V HN 0.982 nan 8.190 nan 0.000 0.535 286 A N 0.036 122.848 122.820 -0.014 0.000 2.597 286 A HA 0.517 4.863 4.320 0.043 0.000 0.191 286 A C 0.083 177.663 177.584 -0.006 0.000 1.336 286 A CA 0.052 52.085 52.037 -0.006 0.000 1.516 286 A CB 0.597 19.599 19.000 0.004 0.000 1.849 286 A HN 0.450 nan 8.150 nan 0.000 0.640 287 C N 1.922 121.220 119.300 -0.004 0.000 2.295 287 C HA 0.616 5.102 4.460 0.043 0.000 0.331 287 C C -1.213 173.783 174.990 0.009 0.000 1.280 287 C CA -1.500 57.522 59.018 0.008 0.000 1.746 287 C CB 0.846 28.586 27.740 -0.000 0.000 2.328 287 C HN 0.527 nan 8.230 nan 0.000 0.521 288 P HA -0.138 nan 4.420 nan 0.000 0.218 288 P C 1.663 179.015 177.300 0.087 0.000 1.146 288 P CA 2.037 65.174 63.100 0.062 0.000 0.813 288 P CB -0.031 31.761 31.700 0.155 0.000 0.778 289 R N 0.403 120.915 120.500 0.020 0.000 2.127 289 R HA -0.103 4.263 4.340 0.043 0.000 0.238 289 R C 2.419 178.626 176.300 -0.155 0.000 1.134 289 R CA 1.978 57.944 56.100 -0.223 0.000 0.975 289 R CB -2.117 27.989 30.300 -0.323 0.000 0.865 289 R HN 0.168 nan 8.270 nan 0.000 0.447 290 V N 1.332 121.194 119.914 -0.087 0.000 2.214 290 V HA -0.233 3.913 4.120 0.043 0.000 0.245 290 V C -0.153 175.863 176.094 -0.131 0.000 1.047 290 V CA 2.405 64.676 62.300 -0.048 0.000 0.998 290 V CB -0.850 30.978 31.823 0.008 0.000 0.633 290 V HN 0.506 nan 8.190 nan 0.000 0.446 291 P HA -0.086 nan 4.420 nan 0.000 0.213 291 P C 2.014 179.189 177.300 -0.208 0.000 1.169 291 P CA 1.490 64.329 63.100 -0.435 0.000 0.885 291 P CB -0.136 31.328 31.700 -0.394 0.000 0.779 292 L N -0.952 120.249 121.223 -0.037 0.000 2.051 292 L HA -0.126 4.240 4.340 0.043 0.000 0.214 292 L C 1.730 178.750 176.870 0.250 0.000 1.076 292 L CA 1.414 56.367 54.840 0.188 0.000 0.758 292 L CB -0.904 41.392 42.059 0.396 0.000 0.890 292 L HN 0.135 nan 8.230 nan 0.000 0.433 297 A N -0.645 122.327 122.820 0.253 0.000 2.701 297 A HA 0.512 4.857 4.320 0.043 0.000 0.241 297 A C 0.199 177.902 177.584 0.199 0.000 1.231 297 A CA -0.313 51.847 52.037 0.206 0.000 1.003 297 A CB 0.043 19.150 19.000 0.179 0.000 1.281 297 A HN 0.221 nan 8.150 nan 0.000 0.600 298 W N 0.274 121.431 121.300 -0.238 0.000 2.158 298 W HA 0.495 5.181 4.660 0.045 0.000 0.339 298 W C 1.663 177.963 176.519 -0.364 0.000 1.294 298 W CA 0.153 57.128 57.345 -0.615 0.000 1.231 298 W CB 0.345 29.282 29.460 -0.871 0.000 1.143 298 W HN 0.368 nan 8.180 nan 0.000 0.571 299 R N 2.168 122.604 120.500 -0.107 0.000 2.061 299 R HA -0.076 4.290 4.340 0.043 0.000 0.230 299 R C 1.020 177.382 176.300 0.103 0.000 1.140 299 R CA 1.109 57.274 56.100 0.107 0.000 0.940 299 R CB -1.118 29.337 30.300 0.257 0.000 0.839 299 R HN 0.391 nan 8.270 nan 0.000 0.429 300 K N 1.314 121.813 120.400 0.165 0.000 2.168 300 K HA 0.289 4.635 4.320 0.043 0.000 0.258 300 K C -2.422 174.237 176.600 0.099 0.000 1.010 300 K CA -2.522 53.867 56.287 0.169 0.000 0.929 300 K CB 0.602 33.299 32.500 0.329 0.000 0.998 300 K HN 0.139 nan 8.250 nan 0.000 0.479 301 P HA 0.071 nan 4.420 nan 0.000 0.271 301 P C -0.679 176.616 177.300 -0.009 0.000 1.218 301 P CA -0.385 62.702 63.100 -0.022 0.000 0.780 301 P CB 0.659 32.333 31.700 -0.043 0.000 0.901 302 V N 4.722 124.548 119.914 -0.146 0.000 2.577 302 V HA 0.488 4.634 4.120 0.043 0.000 0.303 302 V C -1.125 174.829 176.094 -0.234 0.000 1.042 302 V CA -0.679 61.496 62.300 -0.209 0.000 0.872 302 V CB 0.941 32.395 31.823 -0.615 0.000 0.998 302 V HN 0.305 nan 8.190 nan 0.000 0.423 303 L N 5.031 126.175 121.223 -0.131 0.000 2.313 303 L HA 0.723 5.089 4.340 0.043 0.000 0.268 303 L C 0.643 177.429 176.870 -0.140 0.000 1.010 303 L CA -0.651 54.108 54.840 -0.134 0.000 0.814 303 L CB 2.384 44.393 42.059 -0.084 0.000 1.304 303 L HN 0.783 nan 8.230 nan 0.000 0.441 304 T N -3.182 111.277 114.554 -0.159 0.000 2.862 304 T HA 0.326 4.702 4.350 0.043 0.000 0.276 304 T C -2.101 172.509 174.700 -0.149 0.000 0.974 304 T CA -1.719 60.289 62.100 -0.153 0.000 0.966 304 T CB 1.471 70.228 68.868 -0.186 0.000 1.072 304 T HN 0.311 nan 8.240 nan 0.000 0.538 305 P HA -0.008 nan 4.420 nan 0.000 0.218 305 P C 1.481 178.682 177.300 -0.165 0.000 1.149 305 P CA 0.801 63.823 63.100 -0.131 0.000 0.817 305 P CB 0.075 31.714 31.700 -0.101 0.000 0.785 306 K N 0.401 120.684 120.400 -0.196 0.000 2.026 306 K HA -0.142 4.204 4.320 0.043 0.000 0.208 306 K C 1.971 178.395 176.600 -0.293 0.000 1.048 306 K CA 1.508 57.647 56.287 -0.245 0.000 0.929 306 K CB -0.946 31.363 32.500 -0.318 0.000 0.713 306 K HN 0.315 nan 8.250 nan 0.000 0.439 307 E N 0.474 120.481 120.200 -0.321 0.000 2.118 307 E HA -0.146 4.230 4.350 0.043 0.000 0.195 307 E C 1.945 178.387 176.600 -0.262 0.000 0.992 307 E CA 0.968 57.175 56.400 -0.322 0.000 0.804 307 E CB -0.120 29.419 29.700 -0.268 0.000 0.741 307 E HN -0.000 nan 8.360 nan 0.000 0.458 308 V N 1.084 120.871 119.914 -0.211 0.000 2.667 308 V HA -0.203 3.943 4.120 0.043 0.000 0.252 308 V C 1.725 177.682 176.094 -0.227 0.000 1.065 308 V CA 1.668 63.846 62.300 -0.203 0.000 1.083 308 V CB -0.128 31.575 31.823 -0.200 0.000 0.692 308 V HN 0.209 nan 8.190 nan 0.000 0.468 309 E N -0.110 119.963 120.200 -0.212 0.000 2.110 309 E HA -0.192 4.184 4.350 0.043 0.000 0.193 309 E C 2.078 178.570 176.600 -0.179 0.000 0.988 309 E CA 1.721 58.005 56.400 -0.193 0.000 0.804 309 E CB -0.148 29.457 29.700 -0.159 0.000 0.745 309 E HN 0.633 nan 8.360 nan 0.000 0.458 310 I N 0.808 121.258 120.570 -0.200 0.000 2.252 310 I HA -0.232 3.964 4.170 0.043 0.000 0.245 310 I C 2.493 178.511 176.117 -0.164 0.000 1.102 310 I CA 0.539 61.731 61.300 -0.179 0.000 1.385 310 I CB -0.099 37.718 38.000 -0.305 0.000 1.064 310 I HN 0.142 nan 8.210 nan 0.000 0.414 311 L N 0.765 121.864 121.223 -0.206 0.000 2.042 311 L HA -0.176 4.189 4.340 0.043 0.000 0.210 311 L C 2.017 178.821 176.870 -0.111 0.000 1.076 311 L CA 1.724 56.479 54.840 -0.142 0.000 0.749 311 L CB -0.115 41.870 42.059 -0.123 0.000 0.893 311 L HN 0.182 nan 8.230 nan 0.000 0.432 312 L N 0.067 121.178 121.223 -0.187 0.000 2.612 312 L HA 0.216 4.582 4.340 0.043 0.000 0.230 312 L C 1.406 178.176 176.870 -0.166 0.000 1.140 312 L CA 0.382 55.071 54.840 -0.252 0.000 0.896 312 L CB -0.897 40.857 42.059 -0.509 0.000 1.065 312 L HN 0.523 nan 8.230 nan 0.000 0.447 313 G N 0.905 109.657 108.800 -0.079 0.000 2.258 313 G HA2 -0.296 3.690 3.960 0.043 0.000 0.274 313 G HA3 -0.296 3.690 3.960 0.043 0.000 0.274 313 G C 0.621 175.505 174.900 -0.026 0.000 1.021 313 G CA 0.406 45.499 45.100 -0.012 0.000 0.798 313 G HN 0.446 nan 8.290 nan 0.000 0.507 314 L N -1.149 120.029 121.223 -0.076 0.000 2.628 314 L HA 0.407 4.773 4.340 0.043 0.000 0.229 314 L C 1.214 178.059 176.870 -0.041 0.000 1.137 314 L CA 0.145 54.952 54.840 -0.056 0.000 0.909 314 L CB 0.241 42.244 42.059 -0.093 0.000 1.137 314 L HN 0.337 nan 8.230 nan 0.000 0.470 315 R N -0.023 120.458 120.500 -0.031 0.000 2.566 315 R HA 0.252 4.618 4.340 0.043 0.000 0.271 315 R C -0.343 175.978 176.300 0.034 0.000 1.071 315 R CA -0.279 55.810 56.100 -0.018 0.000 0.915 315 R CB 1.908 32.170 30.300 -0.063 0.000 1.228 315 R HN -0.041 nan 8.270 nan 0.000 0.449 316 E N 1.326 121.563 120.200 0.062 0.000 2.152 316 E HA -0.000 4.376 4.350 0.043 0.000 0.195 316 E C -0.407 176.300 176.600 0.177 0.000 0.934 316 E CA 0.165 56.637 56.400 0.121 0.000 0.869 316 E CB 0.258 30.010 29.700 0.087 0.000 0.842 316 E HN 0.570 nan 8.360 nan 0.000 0.472 317 E N 0.921 121.201 120.200 0.133 0.000 2.313 317 E HA 0.028 4.404 4.350 0.043 0.000 0.272 317 E C -0.790 175.916 176.600 0.176 0.000 1.038 317 E CA -0.524 55.981 56.400 0.175 0.000 0.863 317 E CB 0.730 30.507 29.700 0.129 0.000 1.060 317 E HN 0.085 nan 8.360 nan 0.000 0.402 318 Y N 1.059 121.449 120.300 0.150 0.000 2.480 318 Y HA 0.150 4.725 4.550 0.042 0.000 0.338 318 Y C -0.101 175.854 175.900 0.092 0.000 1.220 318 Y CA 0.547 58.709 58.100 0.103 0.000 1.430 318 Y CB 0.842 39.392 38.460 0.148 0.000 1.311 318 Y HN 0.609 nan 8.280 nan 0.000 0.575 319 E N 4.258 124.134 120.200 -0.540 0.000 2.321 319 E HA 0.268 4.644 4.350 0.043 0.000 0.278 319 E C -1.995 174.461 176.600 -0.241 0.000 0.902 319 E CA -0.689 55.596 56.400 -0.192 0.000 0.758 319 E CB 0.731 30.350 29.700 -0.134 0.000 1.213 319 E HN 0.481 nan 8.360 nan 0.000 0.426 320 F N 2.131 122.059 119.950 -0.037 0.000 2.429 320 F HA 0.238 4.791 4.527 0.044 0.000 0.348 320 F C 0.504 176.311 175.800 0.012 0.000 1.109 320 F CA 0.038 58.066 58.000 0.048 0.000 1.232 320 F CB 0.820 39.871 39.000 0.085 0.000 1.157 320 F HN 0.395 nan 8.300 nan 0.000 0.564 321 D N 4.265 124.622 120.400 -0.072 0.000 2.317 321 D HA 0.170 4.836 4.640 0.043 0.000 0.252 321 D C -0.990 175.412 176.300 0.169 0.000 1.174 321 D CA 0.140 54.138 54.000 -0.003 0.000 0.866 321 D CB 0.398 41.136 40.800 -0.103 0.000 1.127 321 D HN 0.509 nan 8.370 nan 0.000 0.467 322 E N 2.784 123.075 120.200 0.151 0.000 2.238 322 E HA 0.390 4.766 4.350 0.043 0.000 0.267 322 E C -0.359 176.278 176.600 0.062 0.000 0.887 322 E CA -0.873 55.615 56.400 0.148 0.000 0.769 322 E CB 2.093 31.889 29.700 0.160 0.000 1.187 322 E HN 0.437 nan 8.360 nan 0.000 0.416 323 I N 4.035 124.626 120.570 0.035 0.000 2.291 323 I HA 0.171 4.367 4.170 0.043 0.000 0.292 323 I C -0.223 175.886 176.117 -0.013 0.000 1.064 323 I CA -0.282 61.019 61.300 0.002 0.000 1.269 323 I CB 0.106 38.099 38.000 -0.012 0.000 1.418 323 I HN 0.286 nan 8.210 nan 0.000 0.485 324 L N 5.658 126.875 121.223 -0.010 0.000 2.375 324 L HA 0.559 4.925 4.340 0.043 0.000 0.271 324 L C 0.977 177.828 176.870 -0.032 0.000 1.107 324 L CA -0.277 54.554 54.840 -0.015 0.000 0.806 324 L CB 1.012 43.070 42.059 -0.002 0.000 1.146 324 L HN 0.624 nan 8.230 nan 0.000 0.447 325 G N 0.610 109.386 108.800 -0.041 0.000 2.642 325 G HA2 0.628 4.614 3.960 0.043 0.000 0.291 325 G HA3 0.628 4.614 3.960 0.043 0.000 0.291 325 G C -0.367 174.511 174.900 -0.038 0.000 1.345 325 G CA -0.351 44.718 45.100 -0.052 0.000 1.043 325 G HN 0.731 nan 8.290 nan 0.000 0.528 326 G N -1.275 107.500 108.800 -0.041 0.000 2.521 326 G HA2 0.602 4.588 3.960 0.043 0.000 0.323 326 G HA3 0.602 4.588 3.960 0.043 0.000 0.323 326 G C -2.741 172.143 174.900 -0.027 0.000 1.211 326 G CA -1.262 43.821 45.100 -0.028 0.000 0.979 326 G HN 0.434 nan 8.290 nan 0.000 0.490 327 P HA 0.053 nan 4.420 nan 0.000 0.264 327 P C -0.292 176.998 177.300 -0.017 0.000 1.179 327 P CA 0.314 63.406 63.100 -0.012 0.000 0.763 327 P CB 0.464 32.161 31.700 -0.006 0.000 0.806 328 R N 2.374 122.863 120.500 -0.017 0.000 2.338 328 R HA 0.401 4.767 4.340 0.043 0.000 0.317 328 R C 1.515 177.809 176.300 -0.010 0.000 0.968 328 R CA -0.165 55.922 56.100 -0.022 0.000 0.849 328 R CB 0.763 31.040 30.300 -0.038 0.000 1.128 328 R HN 0.486 nan 8.270 nan 0.000 0.448 329 E N 2.355 122.552 120.200 -0.006 0.000 1.999 329 E HA -0.095 4.281 4.350 0.043 0.000 0.194 329 E C 0.591 177.192 176.600 0.002 0.000 0.995 329 E CA 1.703 58.104 56.400 0.001 0.000 0.825 329 E CB -0.376 29.327 29.700 0.005 0.000 0.777 329 E HN 0.788 nan 8.360 nan 0.000 0.459 330 S N -0.260 115.440 115.700 -0.001 0.000 2.801 330 S HA 0.600 5.096 4.470 0.043 0.000 0.312 330 S C -0.811 173.778 174.600 -0.017 0.000 1.112 330 S CA -0.600 57.599 58.200 -0.000 0.000 0.943 330 S CB 1.386 64.587 63.200 0.002 0.000 1.269 330 S HN 0.394 nan 8.310 nan 0.000 0.558 331 D N 0.542 120.933 120.400 -0.016 0.000 2.340 331 D HA 0.458 5.124 4.640 0.043 0.000 0.243 331 D C -0.321 175.923 176.300 -0.093 0.000 0.988 331 D CA -0.524 53.444 54.000 -0.053 0.000 0.959 331 D CB 0.855 41.670 40.800 0.025 0.000 1.226 331 D HN 0.467 nan 8.370 nan 0.000 0.509 332 E N 0.792 120.844 120.200 -0.247 0.000 2.345 332 E HA 0.320 4.696 4.350 0.043 0.000 0.259 332 E C -2.029 174.566 176.600 -0.009 0.000 1.117 332 E CA -1.426 54.846 56.400 -0.213 0.000 0.913 332 E CB 0.323 29.714 29.700 -0.515 0.000 1.057 332 E HN 0.187 nan 8.360 nan 0.000 0.432 333 P HA 0.246 nan 4.420 nan 0.000 0.282 333 P C -0.500 176.922 177.300 0.203 0.000 1.259 333 P CA -0.445 62.705 63.100 0.082 0.000 0.826 333 P CB 0.320 32.084 31.700 0.106 0.000 1.064 334 F N 1.251 121.357 119.950 0.260 0.000 2.659 334 F HA 0.494 5.047 4.527 0.043 0.000 0.360 334 F C 1.554 177.420 175.800 0.111 0.000 1.218 334 F CA 0.735 58.764 58.000 0.049 0.000 1.317 334 F CB -0.750 38.042 39.000 -0.348 0.000 1.697 334 F HN 0.507 nan 8.300 nan 0.000 0.637 335 G N -0.112 109.006 108.800 0.530 0.000 2.367 335 G HA2 0.198 4.184 3.960 0.043 0.000 0.272 335 G HA3 0.198 4.184 3.960 0.043 0.000 0.272 335 G C -0.910 174.178 174.900 0.314 0.000 1.271 335 G CA -1.193 44.158 45.100 0.418 0.000 0.893 335 G HN 0.062 nan 8.290 nan 0.000 0.485 336 I N 1.574 122.270 120.570 0.209 0.000 2.872 336 I HA 0.372 4.568 4.170 0.043 0.000 0.291 336 I C 0.998 177.207 176.117 0.153 0.000 1.216 336 I CA 1.160 62.561 61.300 0.169 0.000 1.424 336 I CB 1.160 39.226 38.000 0.109 0.000 1.351 336 I HN 0.764 nan 8.210 nan 0.000 0.592 337 S N 6.900 122.703 115.700 0.172 0.000 2.579 337 S HA 0.749 5.245 4.470 0.043 0.000 0.272 337 S C -0.970 173.689 174.600 0.098 0.000 1.141 337 S CA -0.862 57.397 58.200 0.098 0.000 0.843 337 S CB 1.936 65.225 63.200 0.148 0.000 1.122 337 S HN 0.579 nan 8.310 nan 0.000 0.468 338 I N 1.866 122.351 120.570 -0.143 0.000 2.619 338 I HA 0.581 4.777 4.170 0.043 0.000 0.292 338 I C -1.453 174.401 176.117 -0.437 0.000 1.100 338 I CA -0.457 60.772 61.300 -0.117 0.000 1.043 338 I CB 1.724 39.673 38.000 -0.085 0.000 1.239 338 I HN 0.885 nan 8.210 nan 0.000 0.420 339 H N 4.153 123.210 119.070 -0.023 0.000 2.928 339 H HA 0.696 5.279 4.556 0.044 0.000 0.371 339 H C -1.148 174.173 175.328 -0.012 0.000 1.186 339 H CA -0.811 55.178 56.048 -0.100 0.000 1.134 339 H CB 2.300 31.872 29.762 -0.317 0.000 1.824 339 H HN 0.622 nan 8.280 nan 0.000 0.554 340 S N 0.459 116.225 115.700 0.109 0.000 2.588 340 S HA 0.616 5.112 4.470 0.043 0.000 0.269 340 S C -0.736 173.909 174.600 0.075 0.000 1.157 340 S CA -0.762 57.484 58.200 0.078 0.000 0.824 340 S CB 2.656 65.873 63.200 0.028 0.000 1.126 340 S HN 0.558 nan 8.310 nan 0.000 0.464 341 T N 0.000 114.591 114.554 0.062 0.000 3.816 341 T HA 0.000 4.376 4.350 0.043 0.000 0.228 341 T CA 0.000 62.131 62.100 0.052 0.000 1.349 341 T CB 0.000 68.904 68.868 0.061 0.000 0.612 341 T HN 0.000 nan 8.240 nan 0.000 0.658