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 2voe_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL A 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 0.000 176.416 176.300 0.193 0.000 1.140 1 M CA 0.000 55.405 55.300 0.175 0.000 0.988 1 M CB 0.000 32.699 32.600 0.166 0.000 1.302 2 R N 2.564 123.118 120.500 0.091 0.000 2.589 2 R HA 0.874 5.214 4.340 0.001 0.000 0.293 2 R C -1.447 174.859 176.300 0.010 0.000 0.963 2 R CA -0.998 55.135 56.100 0.056 0.000 0.905 2 R CB 2.476 32.797 30.300 0.036 0.000 1.144 2 R HN 0.533 nan 8.270 nan 0.000 0.459 3 V N 1.523 121.429 119.914 -0.013 0.000 2.487 3 V HA 0.617 4.738 4.120 0.001 0.000 0.298 3 V C 0.183 176.228 176.094 -0.083 0.000 1.028 3 V CA -0.764 61.505 62.300 -0.053 0.000 0.860 3 V CB 1.873 33.657 31.823 -0.064 0.000 0.991 3 V HN 0.964 nan 8.190 nan 0.000 0.427 4 G N 3.797 112.525 108.800 -0.119 0.000 2.482 4 G HA2 0.799 4.760 3.960 0.001 0.000 0.317 4 G HA3 0.799 4.760 3.960 0.001 0.000 0.317 4 G C -1.485 173.284 174.900 -0.219 0.000 1.241 4 G CA -0.550 44.450 45.100 -0.166 0.000 0.967 4 G HN 0.531 nan 8.290 nan 0.000 0.482 5 I N 2.487 122.921 120.570 -0.228 0.000 2.497 5 I HA 0.335 4.506 4.170 0.001 0.000 0.284 5 I C -2.416 173.575 176.117 -0.211 0.000 1.060 5 I CA -1.836 59.325 61.300 -0.230 0.000 1.071 5 I CB 2.895 40.754 38.000 -0.235 0.000 1.216 5 I HN 0.207 nan 8.210 nan 0.000 0.442 6 P HA 0.290 nan 4.420 nan 0.000 0.281 6 P C -0.252 177.022 177.300 -0.043 0.000 1.249 6 P CA -0.475 62.554 63.100 -0.119 0.000 0.810 6 P CB 0.599 32.219 31.700 -0.134 0.000 1.008 7 T N 2.262 116.822 114.554 0.010 0.000 2.940 7 T HA 0.032 4.382 4.350 0.001 0.000 0.309 7 T C 0.385 175.108 174.700 0.038 0.000 1.056 7 T CA 0.068 62.187 62.100 0.031 0.000 1.137 7 T CB -0.109 68.785 68.868 0.043 0.000 0.976 7 T HN 0.315 nan 8.240 nan 0.000 0.547 8 E N 2.352 122.569 120.200 0.028 0.000 2.324 8 E HA 0.069 4.419 4.350 0.001 0.000 0.271 8 E C 1.301 177.899 176.600 -0.003 0.000 1.028 8 E CA 0.037 56.449 56.400 0.021 0.000 0.890 8 E CB 1.116 30.825 29.700 0.015 0.000 1.004 8 E HN 0.822 nan 8.360 nan 0.000 0.431 9 T N 0.418 114.979 114.554 0.010 0.000 3.031 9 T HA 0.011 4.361 4.350 0.001 0.000 0.254 9 T C 0.957 175.631 174.700 -0.043 0.000 1.060 9 T CA -0.067 62.026 62.100 -0.011 0.000 1.135 9 T CB 0.249 69.120 68.868 0.004 0.000 0.896 9 T HN 0.103 nan 8.240 nan 0.000 0.472 10 K N 3.683 124.060 120.400 -0.038 0.000 2.550 10 K HA -0.002 4.319 4.320 0.001 0.000 0.280 10 K C 0.285 176.831 176.600 -0.091 0.000 0.987 10 K CA -0.012 56.247 56.287 -0.047 0.000 1.048 10 K CB 0.182 32.669 32.500 -0.021 0.000 0.879 10 K HN 0.520 nan 8.250 nan 0.000 0.491 11 N N 3.607 122.265 118.700 -0.070 0.000 2.458 11 N HA -0.079 4.661 4.740 0.001 0.000 0.258 11 N C -0.612 174.829 175.510 -0.115 0.000 1.219 11 N CA -0.104 52.896 53.050 -0.084 0.000 0.902 11 N CB 0.272 38.751 38.487 -0.014 0.000 1.076 11 N HN 0.524 nan 8.380 nan 0.000 0.455 12 N N -0.840 117.686 118.700 -0.291 0.000 2.710 12 N HA -0.232 4.509 4.740 0.001 0.000 0.249 12 N C -1.011 174.275 175.510 -0.374 0.000 1.059 12 N CA 1.092 53.892 53.050 -0.417 0.000 0.720 12 N CB -0.903 37.747 38.487 0.271 0.000 0.983 12 N HN 0.770 nan 8.380 nan 0.000 0.544 13 E N -0.295 119.589 120.200 -0.528 0.000 2.114 13 E HA 0.423 4.774 4.350 0.001 0.000 0.266 13 E C -0.336 176.010 176.600 -0.423 0.000 0.896 13 E CA -0.509 55.737 56.400 -0.258 0.000 0.750 13 E CB 0.073 29.722 29.700 -0.085 0.000 1.121 13 E HN 0.194 nan 8.360 nan 0.000 0.413 14 F N 2.407 122.384 119.950 0.045 0.000 2.678 14 F HA 0.370 4.898 4.527 0.001 0.000 0.305 14 F C 0.980 176.813 175.800 0.055 0.000 1.090 14 F CA -0.421 57.599 58.000 0.033 0.000 1.272 14 F CB 0.377 39.375 39.000 -0.003 0.000 1.060 14 F HN 0.131 nan 8.300 nan 0.000 0.576 15 R N 0.027 120.643 120.500 0.193 0.000 2.541 15 R HA 0.605 4.945 4.340 0.001 0.000 0.263 15 R C -0.844 175.532 176.300 0.126 0.000 1.112 15 R CA -0.644 55.554 56.100 0.164 0.000 1.170 15 R CB 1.522 31.918 30.300 0.161 0.000 1.167 15 R HN -0.046 nan 8.270 nan 0.000 0.582 16 V N -0.330 119.652 119.914 0.113 0.000 2.925 16 V HA 0.480 4.600 4.120 0.001 0.000 0.311 16 V C -0.257 175.869 176.094 0.052 0.000 1.104 16 V CA -0.391 61.963 62.300 0.090 0.000 0.954 16 V CB 2.051 33.961 31.823 0.145 0.000 1.022 16 V HN 0.880 nan 8.190 nan 0.000 0.427 17 A N 5.283 128.112 122.820 0.015 0.000 2.259 17 A HA 0.522 4.843 4.320 0.001 0.000 0.208 17 A C 0.257 177.815 177.584 -0.044 0.000 1.201 17 A CA 0.756 52.787 52.037 -0.010 0.000 0.824 17 A CB -0.590 18.403 19.000 -0.011 0.000 0.838 17 A HN 0.986 nan 8.150 nan 0.000 0.485 18 I N -1.683 118.870 120.570 -0.028 0.000 2.908 18 I HA 0.413 4.583 4.170 0.001 0.000 0.300 18 I C -0.236 175.933 176.117 0.086 0.000 1.385 18 I CA 0.019 61.304 61.300 -0.026 0.000 1.004 18 I CB 2.298 40.250 38.000 -0.080 0.000 1.309 18 I HN 0.119 nan 8.210 nan 0.000 0.449 19 T N 1.876 116.450 114.554 0.033 0.000 2.940 19 T HA 0.599 4.950 4.350 0.001 0.000 0.288 19 T C -2.407 172.419 174.700 0.210 0.000 1.045 19 T CA -1.856 60.259 62.100 0.025 0.000 1.018 19 T CB 1.823 70.413 68.868 -0.463 0.000 1.151 19 T HN 0.324 nan 8.240 nan 0.000 0.529 20 P HA -0.118 nan 4.420 nan 0.000 0.216 20 P C 1.729 179.086 177.300 0.096 0.000 1.154 20 P CA 1.962 65.150 63.100 0.147 0.000 0.865 20 P CB -0.371 31.335 31.700 0.009 0.000 0.789 21 A N -0.223 122.627 122.820 0.050 0.000 1.903 21 A HA -0.198 4.123 4.320 0.001 0.000 0.219 21 A C 2.528 180.132 177.584 0.035 0.000 1.191 21 A CA 2.462 54.526 52.037 0.044 0.000 0.638 21 A CB -1.934 17.092 19.000 0.044 0.000 0.823 21 A HN 0.308 nan 8.150 nan 0.000 0.451 22 G N -0.959 107.853 108.800 0.021 0.000 2.402 22 G HA2 -0.052 3.909 3.960 0.001 0.000 0.216 22 G HA3 -0.052 3.909 3.960 0.001 0.000 0.216 22 G C 1.510 176.426 174.900 0.027 0.000 1.162 22 G CA 1.137 46.244 45.100 0.012 0.000 0.777 22 G HN 0.342 nan 8.290 nan 0.000 0.539 23 V N 1.711 121.660 119.914 0.057 0.000 2.287 23 V HA -0.199 3.921 4.120 0.001 0.000 0.248 23 V C 3.346 179.471 176.094 0.053 0.000 1.053 23 V CA 2.158 64.491 62.300 0.054 0.000 1.027 23 V CB -0.959 30.930 31.823 0.109 0.000 0.646 23 V HN 0.477 nan 8.190 nan 0.000 0.447 24 A N -0.593 122.263 122.820 0.059 0.000 1.902 24 A HA -0.212 4.108 4.320 0.001 0.000 0.217 24 A C 2.212 179.819 177.584 0.039 0.000 1.181 24 A CA 1.710 53.776 52.037 0.048 0.000 0.623 24 A CB -0.460 18.567 19.000 0.045 0.000 0.818 24 A HN 0.521 nan 8.150 nan 0.000 0.443 25 E N -0.382 119.839 120.200 0.035 0.000 2.085 25 E HA -0.172 4.178 4.350 0.001 0.000 0.194 25 E C 1.981 178.609 176.600 0.047 0.000 0.994 25 E CA 0.918 57.337 56.400 0.031 0.000 0.801 25 E CB -0.478 29.234 29.700 0.020 0.000 0.743 25 E HN 0.428 nan 8.360 nan 0.000 0.453 26 L N 0.927 122.181 121.223 0.051 0.000 2.017 26 L HA -0.138 4.202 4.340 0.001 0.000 0.208 26 L C 2.420 179.365 176.870 0.125 0.000 1.073 26 L CA 1.755 56.649 54.840 0.091 0.000 0.745 26 L CB -1.345 40.741 42.059 0.044 0.000 0.894 26 L HN 0.106 nan 8.230 nan 0.000 0.432 27 T N -0.682 113.914 114.554 0.070 0.000 2.652 27 T HA -0.271 4.079 4.350 0.001 0.000 0.267 27 T C 1.939 176.654 174.700 0.027 0.000 1.039 27 T CA 1.682 63.810 62.100 0.046 0.000 1.153 27 T CB -0.268 68.621 68.868 0.035 0.000 0.863 27 T HN 0.324 nan 8.240 nan 0.000 0.428 28 R N 1.156 121.672 120.500 0.027 0.000 2.170 28 R HA -0.080 4.260 4.340 0.001 0.000 0.242 28 R C 1.739 178.040 176.300 0.002 0.000 1.145 28 R CA 1.426 57.534 56.100 0.013 0.000 0.984 28 R CB -0.108 30.202 30.300 0.017 0.000 0.869 28 R HN 0.285 nan 8.270 nan 0.000 0.455 29 R N -0.696 119.817 120.500 0.021 0.000 2.388 29 R HA 0.151 4.492 4.340 0.001 0.000 0.247 29 R C 0.553 176.762 176.300 -0.153 0.000 0.931 29 R CA 0.504 56.598 56.100 -0.010 0.000 1.082 29 R CB 0.805 31.157 30.300 0.087 0.000 1.135 29 R HN 0.508 nan 8.270 nan 0.000 0.525 30 G N 0.847 109.570 108.800 -0.128 0.000 2.137 30 G HA2 -0.287 3.674 3.960 0.001 0.000 0.237 30 G HA3 -0.287 3.674 3.960 0.001 0.000 0.237 30 G C -0.517 174.200 174.900 -0.306 0.000 1.002 30 G CA -0.104 44.876 45.100 -0.199 0.000 0.702 30 G HN 0.472 nan 8.290 nan 0.000 0.515 31 H N 0.123 119.181 119.070 -0.020 0.000 2.467 31 H HA 0.560 5.117 4.556 0.001 0.000 0.331 31 H C 0.352 175.669 175.328 -0.018 0.000 1.120 31 H CA -0.088 55.948 56.048 -0.020 0.000 1.270 31 H CB 1.281 31.028 29.762 -0.024 0.000 1.466 31 H HN 0.421 nan 8.280 nan 0.000 0.504 32 E N 2.742 122.997 120.200 0.091 0.000 2.283 32 E HA 0.337 4.688 4.350 0.001 0.000 0.278 32 E C -1.154 175.465 176.600 0.032 0.000 1.027 32 E CA -0.717 55.709 56.400 0.043 0.000 0.843 32 E CB 0.824 30.538 29.700 0.022 0.000 1.062 32 E HN 0.315 nan 8.360 nan 0.000 0.401 33 V N 5.950 125.865 119.914 0.002 0.000 2.409 33 V HA 0.302 4.422 4.120 0.001 0.000 0.291 33 V C -0.293 175.762 176.094 -0.065 0.000 1.020 33 V CA -0.755 61.521 62.300 -0.040 0.000 0.848 33 V CB 1.110 32.900 31.823 -0.055 0.000 0.990 33 V HN 0.622 nan 8.190 nan 0.000 0.430 34 L N 6.450 127.623 121.223 -0.083 0.000 2.272 34 L HA 0.620 4.961 4.340 0.001 0.000 0.289 34 L C -0.469 176.315 176.870 -0.144 0.000 1.032 34 L CA 0.024 54.812 54.840 -0.088 0.000 0.810 34 L CB 1.262 43.284 42.059 -0.062 0.000 1.205 34 L HN 0.474 nan 8.230 nan 0.000 0.422 35 I N 2.600 123.075 120.570 -0.160 0.000 2.465 35 I HA 0.260 4.430 4.170 0.001 0.000 0.291 35 I C -0.088 175.956 176.117 -0.121 0.000 1.014 35 I CA -0.619 60.548 61.300 -0.222 0.000 1.093 35 I CB 2.070 39.813 38.000 -0.428 0.000 1.267 35 I HN 0.610 nan 8.210 nan 0.000 0.431 36 Q N 4.561 124.304 119.800 -0.096 0.000 2.271 36 Q HA 0.309 4.649 4.340 0.001 0.000 0.273 36 Q C 0.067 176.068 176.000 0.001 0.000 1.051 36 Q CA -0.507 55.279 55.803 -0.029 0.000 0.901 36 Q CB 1.048 29.781 28.738 -0.008 0.000 1.174 36 Q HN 0.782 nan 8.270 nan 0.000 0.385 37 A N 3.403 126.237 122.820 0.024 0.000 2.600 37 A HA 0.214 4.534 4.320 0.001 0.000 0.244 37 A C 1.262 178.885 177.584 0.065 0.000 1.016 37 A CA 1.037 53.105 52.037 0.052 0.000 0.778 37 A CB -0.676 18.351 19.000 0.045 0.000 0.920 37 A HN 1.275 nan 8.150 nan 0.000 0.513 38 G N 1.216 110.072 108.800 0.094 0.000 2.217 38 G HA2 -0.030 3.931 3.960 0.001 0.000 0.246 38 G HA3 -0.030 3.931 3.960 0.001 0.000 0.246 38 G C 1.369 176.339 174.900 0.116 0.000 0.990 38 G CA 1.181 46.339 45.100 0.096 0.000 0.627 38 G HN 2.136 nan 8.290 nan 0.000 0.522 39 A N 0.275 123.165 122.820 0.117 0.000 1.997 39 A HA 0.238 4.558 4.320 0.001 0.000 0.221 39 A C 2.559 180.261 177.584 0.196 0.000 1.172 39 A CA 2.451 54.558 52.037 0.116 0.000 0.645 39 A CB -0.697 18.326 19.000 0.037 0.000 0.813 39 A HN 1.745 nan 8.150 nan 0.000 0.454 40 G N -1.813 107.169 108.800 0.302 0.000 3.126 40 G HA2 0.242 4.203 3.960 0.001 0.000 0.224 40 G HA3 0.242 4.203 3.960 0.001 0.000 0.224 40 G C 1.048 176.031 174.900 0.139 0.000 1.142 40 G CA 0.603 45.871 45.100 0.280 0.000 0.759 40 G HN 0.553 nan 8.290 nan 0.000 0.550 41 E N 0.518 120.795 120.200 0.128 0.000 2.077 41 E HA -0.055 4.295 4.350 0.001 0.000 0.193 41 E C 2.654 179.317 176.600 0.106 0.000 0.989 41 E CA 1.146 57.602 56.400 0.094 0.000 0.800 41 E CB -0.189 29.564 29.700 0.088 0.000 0.746 41 E HN 0.328 nan 8.360 nan 0.000 0.452 42 G N -0.436 108.462 108.800 0.163 0.000 2.450 42 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 42 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 42 G C 1.409 176.397 174.900 0.146 0.000 1.130 42 G CA 0.969 46.209 45.100 0.233 0.000 0.760 42 G HN 0.169 nan 8.290 nan 0.000 0.557 43 S N -0.003 115.776 115.700 0.131 0.000 2.582 43 S HA 0.498 4.968 4.470 0.001 0.000 0.234 43 S C 1.285 175.929 174.600 0.074 0.000 0.961 43 S CA 0.527 58.793 58.200 0.111 0.000 0.953 43 S CB 0.274 63.558 63.200 0.140 0.000 0.800 43 S HN 1.270 nan 8.310 nan 0.000 0.471 44 A N 1.016 123.861 122.820 0.042 0.000 2.872 44 A HA -0.196 4.124 4.320 0.001 0.000 0.273 44 A C 0.146 177.720 177.584 -0.016 0.000 1.442 44 A CA 0.629 52.672 52.037 0.009 0.000 0.801 44 A CB -2.346 16.651 19.000 -0.004 0.000 1.031 44 A HN 0.542 nan 8.150 nan 0.000 0.582 45 I N 1.557 122.100 120.570 -0.044 0.000 2.330 45 I HA 0.387 4.557 4.170 0.001 0.000 0.289 45 I C 1.035 177.048 176.117 -0.173 0.000 1.001 45 I CA 0.101 61.287 61.300 -0.190 0.000 1.193 45 I CB 1.741 39.499 38.000 -0.404 0.000 1.345 45 I HN 0.496 nan 8.210 nan 0.000 0.461 46 T N 0.064 114.528 114.554 -0.149 0.000 2.849 46 T HA 0.168 4.519 4.350 0.001 0.000 0.284 46 T C 0.760 175.445 174.700 -0.025 0.000 1.004 46 T CA -0.599 61.469 62.100 -0.053 0.000 1.021 46 T CB 1.338 70.189 68.868 -0.028 0.000 1.013 46 T HN 0.450 nan 8.240 nan 0.000 0.527 47 D N 0.853 121.297 120.400 0.075 0.000 2.144 47 D HA -0.025 4.615 4.640 0.001 0.000 0.199 47 D C 2.317 178.686 176.300 0.115 0.000 0.984 47 D CA 1.591 55.683 54.000 0.153 0.000 0.834 47 D CB -0.759 40.111 40.800 0.117 0.000 0.955 47 D HN 0.742 nan 8.370 nan 0.000 0.465 48 A N 1.235 124.086 122.820 0.051 0.000 1.877 48 A HA -0.204 4.117 4.320 0.001 0.000 0.216 48 A C 1.856 179.453 177.584 0.022 0.000 1.186 48 A CA 1.698 53.755 52.037 0.035 0.000 0.620 48 A CB -0.446 18.563 19.000 0.015 0.000 0.822 48 A HN 0.055 nan 8.150 nan 0.000 0.443 49 D N -0.839 119.538 120.400 -0.038 0.000 2.133 49 D HA -0.157 4.483 4.640 0.001 0.000 0.195 49 D C 1.640 177.917 176.300 -0.038 0.000 0.997 49 D CA 1.297 55.241 54.000 -0.094 0.000 0.840 49 D CB -0.368 40.292 40.800 -0.234 0.000 0.947 49 D HN 0.433 nan 8.370 nan 0.000 0.452 50 F N 1.321 121.280 119.950 0.015 0.000 2.113 50 F HA -0.029 4.499 4.527 0.001 0.000 0.297 50 F C 2.430 178.235 175.800 0.008 0.000 1.103 50 F CA 0.649 58.654 58.000 0.007 0.000 1.248 50 F CB -0.470 38.532 39.000 0.003 0.000 0.999 50 F HN -0.163 nan 8.300 nan 0.000 0.475 51 K N 0.159 120.680 120.400 0.202 0.000 2.009 51 K HA -0.197 4.123 4.320 0.001 0.000 0.210 51 K C 2.246 178.897 176.600 0.084 0.000 1.049 51 K CA 1.352 57.706 56.287 0.113 0.000 0.929 51 K CB -0.443 32.106 32.500 0.082 0.000 0.714 51 K HN 0.200 nan 8.250 nan 0.000 0.440 52 A N 0.720 123.581 122.820 0.069 0.000 2.032 52 A HA -0.157 4.163 4.320 0.001 0.000 0.221 52 A C 2.035 179.652 177.584 0.055 0.000 1.165 52 A CA 2.031 54.097 52.037 0.048 0.000 0.645 52 A CB -0.481 18.537 19.000 0.031 0.000 0.807 52 A HN 0.447 nan 8.150 nan 0.000 0.453 53 A N -2.464 120.405 122.820 0.081 0.000 2.275 53 A HA 0.455 4.776 4.320 0.001 0.000 0.212 53 A C 1.553 179.181 177.584 0.073 0.000 1.201 53 A CA 1.123 53.208 52.037 0.080 0.000 0.843 53 A CB -0.476 18.588 19.000 0.106 0.000 0.873 53 A HN 1.798 nan 8.150 nan 0.000 0.492 54 G N -2.267 106.574 108.800 0.068 0.000 2.183 54 G HA2 0.215 4.176 3.960 0.001 0.000 0.168 54 G HA3 0.215 4.176 3.960 0.001 0.000 0.168 54 G C 0.315 175.240 174.900 0.041 0.000 1.008 54 G CA -0.011 45.117 45.100 0.047 0.000 0.677 54 G HN 1.368 nan 8.290 nan 0.000 0.498 55 A N -0.226 122.626 122.820 0.054 0.000 2.340 55 A HA 0.733 5.053 4.320 0.001 0.000 0.268 55 A C 0.350 177.942 177.584 0.013 0.000 1.100 55 A CA 0.073 52.119 52.037 0.016 0.000 0.803 55 A CB 0.835 19.832 19.000 -0.004 0.000 1.043 55 A HN 0.527 nan 8.150 nan 0.000 0.488 56 Q N 1.369 121.163 119.800 -0.010 0.000 2.349 56 Q HA 0.527 4.867 4.340 0.001 0.000 0.254 56 Q C -1.068 174.923 176.000 -0.016 0.000 0.980 56 Q CA 0.224 56.024 55.803 -0.005 0.000 0.924 56 Q CB 0.333 29.067 28.738 -0.006 0.000 1.209 56 Q HN 0.606 nan 8.270 nan 0.000 0.445 57 L N 3.269 124.495 121.223 0.004 0.000 2.397 57 L HA 0.526 4.866 4.340 0.001 0.000 0.271 57 L C -0.435 176.438 176.870 0.005 0.000 1.148 57 L CA -0.519 54.325 54.840 0.005 0.000 0.825 57 L CB 1.081 43.161 42.059 0.035 0.000 1.117 57 L HN 0.330 nan 8.230 nan 0.000 0.456 58 V N 1.293 121.208 119.914 0.001 0.000 2.760 58 V HA 0.332 4.453 4.120 0.001 0.000 0.309 58 V C 0.769 176.874 176.094 0.017 0.000 1.077 58 V CA -0.279 62.026 62.300 0.008 0.000 0.910 58 V CB 1.873 33.696 31.823 0.000 0.000 1.008 58 V HN 0.879 nan 8.190 nan 0.000 0.424 59 G N 2.518 111.332 108.800 0.024 0.000 2.464 59 G HA2 0.086 4.047 3.960 0.001 0.000 0.217 59 G HA3 0.086 4.047 3.960 0.001 0.000 0.217 59 G C 0.608 175.529 174.900 0.034 0.000 1.138 59 G CA 1.147 46.264 45.100 0.028 0.000 0.793 59 G HN 0.784 nan 8.290 nan 0.000 0.539 60 T N -4.112 110.467 114.554 0.040 0.000 2.907 60 T HA 0.677 5.027 4.350 0.001 0.000 0.292 60 T C 1.257 176.005 174.700 0.081 0.000 1.043 60 T CA 0.253 62.385 62.100 0.053 0.000 1.003 60 T CB 2.016 70.913 68.868 0.048 0.000 1.084 60 T HN 0.196 nan 8.240 nan 0.000 0.483 61 A N 1.794 124.679 122.820 0.108 0.000 1.873 61 A HA -0.103 4.217 4.320 0.001 0.000 0.218 61 A C 1.888 179.643 177.584 0.286 0.000 1.193 61 A CA 2.180 54.340 52.037 0.205 0.000 0.629 61 A CB -1.288 17.831 19.000 0.199 0.000 0.826 61 A HN 0.916 nan 8.150 nan 0.000 0.447 62 D N -0.750 119.753 120.400 0.171 0.000 2.133 62 D HA -0.199 4.442 4.640 0.001 0.000 0.195 62 D C 2.069 178.470 176.300 0.169 0.000 0.997 62 D CA 1.696 55.784 54.000 0.147 0.000 0.840 62 D CB -0.431 40.407 40.800 0.064 0.000 0.947 62 D HN 0.657 nan 8.370 nan 0.000 0.452 63 Q N -0.206 119.666 119.800 0.119 0.000 2.167 63 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 63 Q C 2.156 178.205 176.000 0.082 0.000 0.970 63 Q CA 0.600 56.456 55.803 0.087 0.000 0.855 63 Q CB 0.267 29.038 28.738 0.056 0.000 0.911 63 Q HN 0.167 nan 8.270 nan 0.000 0.438 64 V N -1.020 118.945 119.914 0.084 0.000 2.323 64 V HA -0.227 3.894 4.120 0.001 0.000 0.244 64 V C 1.540 177.641 176.094 0.010 0.000 1.041 64 V CA 1.619 63.917 62.300 -0.002 0.000 1.025 64 V CB -0.645 31.126 31.823 -0.087 0.000 0.656 64 V HN 0.476 nan 8.190 nan 0.000 0.451 65 W N 0.637 121.936 121.300 -0.001 0.000 2.355 65 W HA 0.093 4.753 4.660 0.001 0.000 0.309 65 W C 1.573 178.099 176.519 0.012 0.000 1.206 65 W CA 1.103 58.451 57.345 0.005 0.000 1.284 65 W CB -0.383 29.080 29.460 0.005 0.000 1.145 65 W HN 0.153 nan 8.180 nan 0.000 0.502 66 A N 0.705 123.680 122.820 0.258 0.000 2.363 66 A HA 0.369 4.690 4.320 0.001 0.000 0.270 66 A C 0.323 177.967 177.584 0.100 0.000 1.121 66 A CA 0.547 52.673 52.037 0.148 0.000 0.800 66 A CB 0.328 19.395 19.000 0.112 0.000 1.052 66 A HN 0.375 nan 8.150 nan 0.000 0.493 67 D N -1.008 119.436 120.400 0.074 0.000 1.817 67 D HA -0.140 4.500 4.640 0.001 0.000 0.232 67 D C 0.352 176.670 176.300 0.031 0.000 1.089 67 D CA 1.814 55.842 54.000 0.046 0.000 1.366 67 D CB -1.481 39.340 40.800 0.036 0.000 1.434 67 D HN 1.157 nan 8.370 nan 0.000 0.699 68 A N 0.735 123.566 122.820 0.019 0.000 2.301 68 A HA 0.491 4.812 4.320 0.001 0.000 0.298 68 A C 0.754 178.346 177.584 0.013 0.000 1.185 68 A CA -0.038 51.993 52.037 -0.009 0.000 0.830 68 A CB 0.754 19.710 19.000 -0.073 0.000 1.112 68 A HN 0.064 nan 8.150 nan 0.000 0.508 69 D N 0.861 121.273 120.400 0.021 0.000 2.162 69 D HA 0.007 4.647 4.640 0.001 0.000 0.205 69 D C 0.182 176.499 176.300 0.028 0.000 0.964 69 D CA 1.111 55.137 54.000 0.044 0.000 0.847 69 D CB 0.071 40.906 40.800 0.058 0.000 0.988 69 D HN 0.381 nan 8.370 nan 0.000 0.480 70 L N 1.211 122.432 121.223 -0.002 0.000 2.298 70 L HA 0.424 4.765 4.340 0.001 0.000 0.284 70 L C -1.288 175.547 176.870 -0.060 0.000 1.013 70 L CA -0.690 54.140 54.840 -0.017 0.000 0.824 70 L CB 1.464 43.513 42.059 -0.017 0.000 1.221 70 L HN -0.204 nan 8.230 nan 0.000 0.418 71 L N 5.895 127.065 121.223 -0.088 0.000 2.305 71 L HA 0.559 4.900 4.340 0.001 0.000 0.284 71 L C -1.223 175.561 176.870 -0.145 0.000 1.013 71 L CA -0.169 54.551 54.840 -0.200 0.000 0.819 71 L CB 1.171 43.011 42.059 -0.365 0.000 1.227 71 L HN 0.579 nan 8.230 nan 0.000 0.417 72 L N 5.816 126.953 121.223 -0.143 0.000 2.272 72 L HA 0.536 4.876 4.340 0.001 0.000 0.289 72 L C -0.108 176.680 176.870 -0.136 0.000 1.032 72 L CA -0.450 54.341 54.840 -0.082 0.000 0.810 72 L CB 1.226 43.260 42.059 -0.041 0.000 1.205 72 L HN 0.642 nan 8.230 nan 0.000 0.422 73 K N 1.479 121.798 120.400 -0.136 0.000 2.261 73 K HA 0.552 4.872 4.320 0.001 0.000 0.242 73 K C 0.190 176.774 176.600 -0.027 0.000 1.083 73 K CA -0.835 55.395 56.287 -0.094 0.000 0.880 73 K CB 2.469 34.913 32.500 -0.093 0.000 1.353 73 K HN 0.187 nan 8.250 nan 0.000 0.486 74 V N 0.172 120.118 119.914 0.054 0.000 2.627 74 V HA 0.099 4.220 4.120 0.001 0.000 0.239 74 V C 0.370 176.604 176.094 0.233 0.000 1.077 74 V CA 0.810 63.226 62.300 0.193 0.000 1.103 74 V CB 0.039 31.978 31.823 0.194 0.000 0.802 74 V HN 0.518 nan 8.190 nan 0.000 0.482 75 K N 1.282 121.773 120.400 0.151 0.000 2.210 75 K HA 0.349 4.670 4.320 0.001 0.000 0.236 75 K C -0.170 176.487 176.600 0.094 0.000 1.016 75 K CA -0.609 55.772 56.287 0.156 0.000 0.913 75 K CB 1.047 33.621 32.500 0.123 0.000 1.141 75 K HN 0.306 nan 8.250 nan 0.000 0.462 76 E N 1.552 121.815 120.200 0.105 0.000 2.390 76 E HA 0.175 4.526 4.350 0.001 0.000 0.261 76 E C -2.499 174.160 176.600 0.098 0.000 1.076 76 E CA -1.934 54.520 56.400 0.089 0.000 0.905 76 E CB -0.302 29.460 29.700 0.103 0.000 0.984 76 E HN 0.131 nan 8.360 nan 0.000 0.427 77 P HA 0.064 nan 4.420 nan 0.000 0.262 77 P C -0.151 177.124 177.300 -0.042 0.000 1.182 77 P CA 0.155 63.322 63.100 0.112 0.000 0.761 77 P CB 0.334 32.154 31.700 0.200 0.000 0.795 78 I N 2.093 122.560 120.570 -0.172 0.000 2.934 78 I HA 0.142 4.312 4.170 0.001 0.000 0.315 78 I C 1.764 177.448 176.117 -0.721 0.000 0.997 78 I CA -0.421 60.703 61.300 -0.293 0.000 1.184 78 I CB 1.312 39.213 38.000 -0.165 0.000 1.400 78 I HN 0.413 nan 8.210 nan 0.000 0.549 79 A N 4.008 126.420 122.820 -0.680 0.000 1.882 79 A HA -0.298 4.022 4.320 0.001 0.000 0.220 79 A C 2.151 179.367 177.584 -0.613 0.000 1.253 79 A CA 2.772 54.338 52.037 -0.786 0.000 0.664 79 A CB -1.214 17.630 19.000 -0.260 0.000 0.838 79 A HN 0.882 nan 8.150 nan 0.000 0.460 80 A N -1.079 121.539 122.820 -0.337 0.000 2.245 80 A HA -0.146 4.174 4.320 0.001 0.000 0.217 80 A C 1.695 179.120 177.584 -0.265 0.000 1.171 80 A CA 1.828 53.729 52.037 -0.227 0.000 0.688 80 A CB -0.507 18.402 19.000 -0.152 0.000 0.781 80 A HN 0.746 nan 8.150 nan 0.000 0.479 81 E N -2.432 117.542 120.200 -0.376 0.000 2.490 81 E HA 0.050 4.401 4.350 0.001 0.000 0.209 81 E C 0.948 177.315 176.600 -0.387 0.000 0.971 81 E CA -0.226 55.915 56.400 -0.431 0.000 0.988 81 E CB -0.015 29.462 29.700 -0.372 0.000 1.029 81 E HN 0.606 nan 8.360 nan 0.000 0.496 82 Y N 1.317 121.479 120.300 -0.231 0.000 2.132 82 Y HA -0.222 4.328 4.550 0.001 0.000 0.280 82 Y C 2.588 178.361 175.900 -0.211 0.000 1.193 82 Y CA 1.556 59.545 58.100 -0.185 0.000 1.157 82 Y CB -1.294 37.098 38.460 -0.114 0.000 0.966 82 Y HN 0.135 nan 8.280 nan 0.000 0.511 83 G N -0.608 108.169 108.800 -0.038 0.000 2.485 83 G HA2 -0.262 3.698 3.960 0.001 0.000 0.221 83 G HA3 -0.262 3.698 3.960 0.001 0.000 0.221 83 G C 1.781 176.577 174.900 -0.174 0.000 1.115 83 G CA 0.808 45.851 45.100 -0.094 0.000 0.751 83 G HN 0.374 nan 8.290 nan 0.000 0.567 84 R N -1.100 119.180 120.500 -0.367 0.000 2.280 84 R HA 0.193 4.533 4.340 0.001 0.000 0.195 84 R C -0.048 176.094 176.300 -0.262 0.000 0.935 84 R CA -0.598 55.222 56.100 -0.468 0.000 1.033 84 R CB -0.004 29.636 30.300 -1.100 0.000 0.964 84 R HN 0.167 nan 8.270 nan 0.000 0.489 85 L N 1.756 122.860 121.223 -0.198 0.000 2.525 85 L HA 0.020 4.360 4.340 0.001 0.000 0.278 85 L C 0.669 177.583 176.870 0.072 0.000 1.218 85 L CA 1.088 55.950 54.840 0.036 0.000 0.878 85 L CB 0.007 42.080 42.059 0.023 0.000 1.127 85 L HN 0.047 nan 8.230 nan 0.000 0.492 86 R N 1.110 121.688 120.500 0.130 0.000 2.930 86 R HA 0.268 4.609 4.340 0.001 0.000 0.257 86 R C 0.792 177.153 176.300 0.102 0.000 1.107 86 R CA -0.934 55.240 56.100 0.122 0.000 0.999 86 R CB 1.350 31.745 30.300 0.159 0.000 1.209 86 R HN 0.574 nan 8.270 nan 0.000 0.486 87 H N 0.508 119.602 119.070 0.040 0.000 2.294 87 H HA 0.046 4.603 4.556 0.001 0.000 0.306 87 H C 0.853 176.206 175.328 0.042 0.000 1.065 87 H CA 1.805 57.866 56.048 0.021 0.000 1.343 87 H CB 0.213 29.984 29.762 0.015 0.000 1.396 87 H HN 0.730 nan 8.280 nan 0.000 0.506 88 G N 0.778 109.744 108.800 0.277 0.000 3.782 88 G HA2 0.151 4.111 3.960 0.001 0.000 0.288 88 G HA3 0.151 4.111 3.960 0.001 0.000 0.288 88 G C -0.175 174.828 174.900 0.170 0.000 1.300 88 G CA -0.270 44.974 45.100 0.239 0.000 1.261 88 G HN 0.371 nan 8.290 nan 0.000 0.591 89 Q N 0.538 120.412 119.800 0.123 0.000 2.323 89 Q HA 0.507 4.847 4.340 0.001 0.000 0.271 89 Q C -1.025 174.988 176.000 0.021 0.000 1.048 89 Q CA -0.859 54.995 55.803 0.084 0.000 0.792 89 Q CB 1.771 30.568 28.738 0.099 0.000 1.280 89 Q HN 0.205 nan 8.270 nan 0.000 0.441 90 I N 4.149 124.723 120.570 0.006 0.000 2.325 90 I HA 0.264 4.435 4.170 0.001 0.000 0.291 90 I C -0.559 175.534 176.117 -0.040 0.000 1.019 90 I CA -0.701 60.563 61.300 -0.060 0.000 1.302 90 I CB 0.945 38.922 38.000 -0.037 0.000 1.401 90 I HN 0.481 nan 8.210 nan 0.000 0.485 91 L N 7.773 128.968 121.223 -0.047 0.000 2.313 91 L HA 0.607 4.947 4.340 0.001 0.000 0.283 91 L C -1.517 175.368 176.870 0.025 0.000 1.013 91 L CA -0.154 54.674 54.840 -0.020 0.000 0.816 91 L CB 1.332 43.397 42.059 0.009 0.000 1.236 91 L HN 0.410 nan 8.230 nan 0.000 0.419 92 F N 4.836 124.665 119.950 -0.201 0.000 2.553 92 F HA 0.761 5.288 4.527 0.001 0.000 0.335 92 F C -0.395 175.063 175.800 -0.569 0.000 1.148 92 F CA -0.223 57.614 58.000 -0.272 0.000 0.963 92 F CB 1.363 40.308 39.000 -0.091 0.000 1.217 92 F HN 0.693 nan 8.300 nan 0.000 0.441 93 T N 4.487 118.452 114.554 -0.982 0.000 2.663 93 T HA 0.416 4.766 4.350 0.001 0.000 0.305 93 T C -1.499 172.426 174.700 -1.291 0.000 1.660 93 T CA -0.521 60.731 62.100 -1.413 0.000 0.976 93 T CB 0.333 68.909 68.868 -0.488 0.000 1.705 93 T HN 0.152 nan 8.240 nan 0.000 0.494 94 F N 2.550 122.104 119.950 -0.660 0.000 2.506 94 F HA 0.339 4.867 4.527 0.001 0.000 0.371 94 F C 1.351 176.976 175.800 -0.292 0.000 1.078 94 F CA -0.147 57.644 58.000 -0.348 0.000 1.195 94 F CB 0.559 39.487 39.000 -0.120 0.000 1.099 94 F HN 0.365 nan 8.300 nan 0.000 0.548 95 L N 1.754 122.897 121.223 -0.132 0.000 2.347 95 L HA 0.106 4.446 4.340 0.001 0.000 0.196 95 L C 0.281 177.167 176.870 0.025 0.000 1.072 95 L CA -0.061 54.747 54.840 -0.055 0.000 0.817 95 L CB -0.391 41.637 42.059 -0.052 0.000 1.029 95 L HN 0.611 nan 8.230 nan 0.000 0.478 96 H N -0.279 118.843 119.070 0.086 0.000 2.672 96 H HA -0.165 4.392 4.556 0.001 0.000 0.325 96 H C 1.156 176.508 175.328 0.041 0.000 1.158 96 H CA -0.113 55.969 56.048 0.057 0.000 1.134 96 H CB -1.489 28.298 29.762 0.040 0.000 1.553 96 H HN 0.234 nan 8.280 nan 0.000 0.419 97 L N -0.469 120.818 121.223 0.107 0.000 2.083 97 L HA -0.200 4.141 4.340 0.001 0.000 0.209 97 L C 2.716 179.623 176.870 0.061 0.000 1.083 97 L CA 1.213 56.093 54.840 0.067 0.000 0.752 97 L CB -0.496 41.582 42.059 0.032 0.000 0.899 97 L HN 0.715 nan 8.230 nan 0.000 0.433 98 A N 0.204 123.066 122.820 0.069 0.000 1.986 98 A HA -0.233 4.088 4.320 0.001 0.000 0.220 98 A C 2.369 179.979 177.584 0.043 0.000 1.171 98 A CA 1.892 53.959 52.037 0.050 0.000 0.640 98 A CB -0.544 18.488 19.000 0.053 0.000 0.811 98 A HN 0.440 nan 8.150 nan 0.000 0.451 99 A N -1.748 121.107 122.820 0.058 0.000 2.208 99 A HA 0.386 4.707 4.320 0.001 0.000 0.209 99 A C 1.090 178.697 177.584 0.037 0.000 1.161 99 A CA 1.089 53.148 52.037 0.037 0.000 0.782 99 A CB -0.213 18.804 19.000 0.028 0.000 0.816 99 A HN 0.778 nan 8.150 nan 0.000 0.477 100 S N -2.115 113.613 115.700 0.046 0.000 2.706 100 S HA 0.505 4.975 4.470 0.001 0.000 0.270 100 S C 0.785 175.402 174.600 0.028 0.000 1.163 100 S CA 0.389 58.616 58.200 0.044 0.000 1.042 100 S CB 0.986 64.229 63.200 0.071 0.000 1.079 100 S HN 0.668 nan 8.310 nan 0.000 0.474 101 R N 2.710 123.217 120.500 0.012 0.000 2.115 101 R HA 0.326 4.666 4.340 0.001 0.000 0.226 101 R C 2.403 178.684 176.300 -0.031 0.000 1.100 101 R CA 2.038 58.132 56.100 -0.010 0.000 0.980 101 R CB -1.538 28.754 30.300 -0.013 0.000 0.875 101 R HN 1.049 nan 8.270 nan 0.000 0.445 102 A N 0.223 123.035 122.820 -0.014 0.000 1.851 102 A HA -0.196 4.125 4.320 0.001 0.000 0.216 102 A C 2.648 180.151 177.584 -0.134 0.000 1.195 102 A CA 1.606 53.616 52.037 -0.045 0.000 0.622 102 A CB -1.446 17.586 19.000 0.053 0.000 0.831 102 A HN 0.747 nan 8.150 nan 0.000 0.444 103 C N -0.879 118.427 119.300 0.010 0.000 2.413 103 C HA -0.124 4.337 4.460 0.001 0.000 0.276 103 C C 2.999 177.951 174.990 -0.063 0.000 1.236 103 C CA 2.120 61.160 59.018 0.035 0.000 1.735 103 C CB -1.614 26.221 27.740 0.158 0.000 2.031 103 C HN 0.640 nan 8.230 nan 0.000 0.474 104 T N 0.304 114.833 114.554 -0.042 0.000 2.746 104 T HA -0.152 4.198 4.350 0.001 0.000 0.267 104 T C 1.328 175.971 174.700 -0.095 0.000 1.039 104 T CA 1.958 64.028 62.100 -0.050 0.000 1.142 104 T CB -0.471 68.380 68.868 -0.029 0.000 0.866 104 T HN 0.564 nan 8.240 nan 0.000 0.444 105 D N 1.311 121.637 120.400 -0.124 0.000 2.087 105 D HA -0.064 4.577 4.640 0.001 0.000 0.192 105 D C 2.422 178.602 176.300 -0.199 0.000 0.993 105 D CA 1.488 55.400 54.000 -0.147 0.000 0.828 105 D CB -0.685 40.022 40.800 -0.154 0.000 0.968 105 D HN 0.357 nan 8.370 nan 0.000 0.448 106 A N 0.680 123.299 122.820 -0.335 0.000 1.927 106 A HA -0.209 4.111 4.320 0.001 0.000 0.220 106 A C 2.448 179.911 177.584 -0.202 0.000 1.185 106 A CA 1.345 53.141 52.037 -0.402 0.000 0.639 106 A CB -0.857 17.596 19.000 -0.912 0.000 0.820 106 A HN 0.277 nan 8.150 nan 0.000 0.451 107 L N -1.101 120.038 121.223 -0.140 0.000 2.027 107 L HA -0.151 4.189 4.340 0.001 0.000 0.206 107 L C 2.639 179.448 176.870 -0.101 0.000 1.074 107 L CA 1.191 55.982 54.840 -0.082 0.000 0.745 107 L CB -0.645 41.385 42.059 -0.049 0.000 0.898 107 L HN 0.391 nan 8.230 nan 0.000 0.433 108 L N -0.622 120.537 121.223 -0.105 0.000 2.046 108 L HA -0.220 4.120 4.340 0.001 0.000 0.208 108 L C 2.351 179.151 176.870 -0.117 0.000 1.077 108 L CA 1.036 55.812 54.840 -0.108 0.000 0.747 108 L CB -0.672 41.334 42.059 -0.089 0.000 0.896 108 L HN 0.288 nan 8.230 nan 0.000 0.432 109 D N 0.202 120.534 120.400 -0.114 0.000 2.103 109 D HA -0.193 4.448 4.640 0.001 0.000 0.190 109 D C 2.284 178.523 176.300 -0.101 0.000 0.997 109 D CA 2.138 56.076 54.000 -0.104 0.000 0.833 109 D CB -0.105 40.627 40.800 -0.114 0.000 0.961 109 D HN 0.361 nan 8.370 nan 0.000 0.447 110 S N -0.749 114.888 115.700 -0.105 0.000 2.555 110 S HA 0.137 4.607 4.470 0.001 0.000 0.230 110 S C 1.738 176.237 174.600 -0.169 0.000 0.978 110 S CA 1.015 59.161 58.200 -0.091 0.000 0.934 110 S CB 0.183 63.347 63.200 -0.060 0.000 0.766 110 S HN 0.404 nan 8.310 nan 0.000 0.533 111 G N 0.803 109.468 108.800 -0.225 0.000 2.153 111 G HA2 -0.280 3.681 3.960 0.001 0.000 0.252 111 G HA3 -0.280 3.681 3.960 0.001 0.000 0.252 111 G C 0.163 174.841 174.900 -0.370 0.000 0.994 111 G CA 0.482 45.349 45.100 -0.388 0.000 0.698 111 G HN 0.818 nan 8.290 nan 0.000 0.521 112 T N 0.196 114.630 114.554 -0.200 0.000 2.926 112 T HA 0.468 4.818 4.350 0.001 0.000 0.307 112 T C 0.883 175.503 174.700 -0.133 0.000 1.059 112 T CA 1.143 63.170 62.100 -0.121 0.000 1.122 112 T CB 0.816 69.666 68.868 -0.030 0.000 0.972 112 T HN 0.895 nan 8.240 nan 0.000 0.545 113 T N 2.855 117.330 114.554 -0.132 0.000 2.733 113 T HA 0.536 4.886 4.350 0.001 0.000 0.294 113 T C -0.249 174.297 174.700 -0.257 0.000 0.956 113 T CA -0.641 61.312 62.100 -0.246 0.000 0.987 113 T CB -0.098 68.483 68.868 -0.479 0.000 0.920 113 T HN 0.707 nan 8.240 nan 0.000 0.470 114 S N 5.361 120.934 115.700 -0.211 0.000 2.513 114 S HA 0.788 5.258 4.470 0.001 0.000 0.299 114 S C -0.738 173.777 174.600 -0.141 0.000 1.087 114 S CA -0.920 57.197 58.200 -0.140 0.000 1.012 114 S CB 1.097 64.251 63.200 -0.077 0.000 1.044 114 S HN 0.727 nan 8.310 nan 0.000 0.485 115 I N 1.898 122.412 120.570 -0.094 0.000 2.498 115 I HA 0.597 4.767 4.170 0.001 0.000 0.290 115 I C -0.087 176.074 176.117 0.073 0.000 1.032 115 I CA -1.124 60.140 61.300 -0.060 0.000 1.073 115 I CB 2.035 39.898 38.000 -0.228 0.000 1.251 115 I HN 0.887 nan 8.210 nan 0.000 0.426 116 A N 4.715 127.552 122.820 0.028 0.000 2.274 116 A HA 0.461 4.782 4.320 0.001 0.000 0.309 116 A C 0.133 177.732 177.584 0.024 0.000 1.226 116 A CA -0.314 51.700 52.037 -0.040 0.000 0.853 116 A CB 0.275 19.249 19.000 -0.044 0.000 1.146 116 A HN 0.682 nan 8.150 nan 0.000 0.518 117 Y N 1.407 121.573 120.300 -0.224 0.000 2.207 117 Y HA -0.226 4.325 4.550 0.001 0.000 0.287 117 Y C 2.536 178.349 175.900 -0.145 0.000 1.156 117 Y CA 1.907 59.764 58.100 -0.406 0.000 1.182 117 Y CB -0.270 37.529 38.460 -1.102 0.000 0.979 117 Y HN 0.853 nan 8.280 nan 0.000 0.521 118 E N -0.020 120.287 120.200 0.179 0.000 2.347 118 E HA -0.123 4.227 4.350 0.001 0.000 0.196 118 E C 1.169 177.849 176.600 0.134 0.000 1.008 118 E CA 1.697 58.246 56.400 0.249 0.000 0.852 118 E CB -0.690 29.149 29.700 0.231 0.000 0.783 118 E HN 0.535 nan 8.360 nan 0.000 0.505 119 T N -1.491 113.111 114.554 0.080 0.000 3.054 119 T HA 0.269 4.619 4.350 0.001 0.000 0.255 119 T C 0.634 175.351 174.700 0.029 0.000 1.035 119 T CA -0.403 61.730 62.100 0.054 0.000 0.941 119 T CB 0.128 69.020 68.868 0.040 0.000 1.026 119 T HN -0.069 nan 8.240 nan 0.000 0.533 120 V N 2.436 122.357 119.914 0.011 0.000 2.493 120 V HA 0.235 4.355 4.120 0.001 0.000 0.292 120 V C 0.042 176.126 176.094 -0.016 0.000 1.016 120 V CA 0.249 62.516 62.300 -0.055 0.000 1.097 120 V CB 0.347 32.050 31.823 -0.201 0.000 0.947 120 V HN 0.612 nan 8.190 nan 0.000 0.479 121 Q N 3.653 123.455 119.800 0.004 0.000 2.285 121 Q HA 0.465 4.806 4.340 0.001 0.000 0.269 121 Q C -0.255 175.777 176.000 0.053 0.000 1.030 121 Q CA -0.644 55.181 55.803 0.036 0.000 0.788 121 Q CB 2.056 30.816 28.738 0.037 0.000 1.266 121 Q HN 0.859 nan 8.270 nan 0.000 0.438 122 T N 0.204 114.800 114.554 0.069 0.000 2.882 122 T HA 0.447 4.798 4.350 0.001 0.000 0.287 122 T C 1.360 176.093 174.700 0.055 0.000 1.014 122 T CA -0.041 62.106 62.100 0.077 0.000 1.049 122 T CB 1.307 70.228 68.868 0.087 0.000 1.001 122 T HN 0.712 nan 8.240 nan 0.000 0.525 123 A N 1.727 124.577 122.820 0.050 0.000 1.940 123 A HA -0.207 4.113 4.320 0.001 0.000 0.221 123 A C 1.961 179.565 177.584 0.033 0.000 1.190 123 A CA 2.044 54.103 52.037 0.038 0.000 0.647 123 A CB -1.072 17.948 19.000 0.033 0.000 0.821 123 A HN 1.010 nan 8.150 nan 0.000 0.457 124 D N -1.592 118.828 120.400 0.035 0.000 2.371 124 D HA 0.190 4.830 4.640 0.001 0.000 0.234 124 D C 1.188 177.508 176.300 0.032 0.000 1.049 124 D CA 1.137 55.155 54.000 0.030 0.000 0.907 124 D CB -0.764 40.053 40.800 0.029 0.000 0.891 124 D HN 0.950 nan 8.370 nan 0.000 0.531 125 G N -0.079 108.743 108.800 0.036 0.000 2.179 125 G HA2 -0.239 3.721 3.960 0.001 0.000 0.260 125 G HA3 -0.239 3.721 3.960 0.001 0.000 0.260 125 G C 0.563 175.488 174.900 0.042 0.000 0.977 125 G CA 0.336 45.459 45.100 0.037 0.000 0.641 125 G HN 0.862 nan 8.290 nan 0.000 0.533 126 A N -0.062 122.785 122.820 0.046 0.000 2.498 126 A HA 0.619 4.940 4.320 0.001 0.000 0.239 126 A C 0.601 178.221 177.584 0.060 0.000 1.068 126 A CA 0.360 52.428 52.037 0.052 0.000 0.766 126 A CB 0.250 19.282 19.000 0.053 0.000 1.003 126 A HN 0.953 nan 8.150 nan 0.000 0.497 127 L N 3.895 125.157 121.223 0.065 0.000 2.417 127 L HA 0.264 4.605 4.340 0.001 0.000 0.258 127 L C -1.755 175.163 176.870 0.080 0.000 1.088 127 L CA -1.415 53.468 54.840 0.072 0.000 0.975 127 L CB 1.322 43.431 42.059 0.084 0.000 1.341 127 L HN 0.530 nan 8.230 nan 0.000 0.431 128 P HA -0.091 nan 4.420 nan 0.000 0.222 128 P C 1.383 178.731 177.300 0.080 0.000 1.147 128 P CA 1.017 64.175 63.100 0.097 0.000 0.790 128 P CB 0.310 32.105 31.700 0.157 0.000 0.780 129 L N -2.374 118.879 121.223 0.049 0.000 2.446 129 L HA 0.075 4.415 4.340 0.001 0.000 0.219 129 L C 2.105 179.055 176.870 0.133 0.000 1.116 129 L CA 0.446 55.284 54.840 -0.003 0.000 0.844 129 L CB -0.522 41.429 42.059 -0.180 0.000 0.970 129 L HN -0.042 nan 8.230 nan 0.000 0.457 130 L N -0.140 121.191 121.223 0.179 0.000 2.202 130 L HA 0.041 4.382 4.340 0.001 0.000 0.205 130 L C 2.881 179.831 176.870 0.134 0.000 1.083 130 L CA 0.760 55.724 54.840 0.207 0.000 0.790 130 L CB -0.474 41.690 42.059 0.174 0.000 0.942 130 L HN 0.182 nan 8.230 nan 0.000 0.452 131 A N 1.181 124.064 122.820 0.105 0.000 1.896 131 A HA -0.215 4.105 4.320 0.001 0.000 0.220 131 A C -0.192 177.445 177.584 0.088 0.000 1.206 131 A CA 2.351 54.440 52.037 0.087 0.000 0.647 131 A CB -2.008 17.037 19.000 0.075 0.000 0.828 131 A HN 0.283 nan 8.150 nan 0.000 0.455 132 P HA -0.097 nan 4.420 nan 0.000 0.221 132 P C 1.499 178.853 177.300 0.091 0.000 1.150 132 P CA 0.963 64.114 63.100 0.084 0.000 0.800 132 P CB -0.078 31.667 31.700 0.075 0.000 0.787 133 M N -1.283 118.381 119.600 0.106 0.000 2.254 133 M HA -0.011 4.469 4.480 0.001 0.000 0.265 133 M C 1.985 178.325 176.300 0.067 0.000 1.066 133 M CA 1.409 56.765 55.300 0.093 0.000 1.123 133 M CB -1.741 30.918 32.600 0.097 0.000 1.388 133 M HN -0.117 nan 8.290 nan 0.000 0.425 134 S N 0.580 116.321 115.700 0.069 0.000 2.383 134 S HA -0.118 4.352 4.470 0.001 0.000 0.227 134 S C 1.785 176.424 174.600 0.064 0.000 1.026 134 S CA 1.053 59.288 58.200 0.058 0.000 0.981 134 S CB -0.097 63.141 63.200 0.063 0.000 0.818 134 S HN 0.516 nan 8.310 nan 0.000 0.472 135 E N 0.493 120.739 120.200 0.077 0.000 2.077 135 E HA -0.104 4.247 4.350 0.001 0.000 0.193 135 E C 2.101 178.734 176.600 0.056 0.000 0.989 135 E CA 1.204 57.651 56.400 0.079 0.000 0.800 135 E CB -0.208 29.546 29.700 0.090 0.000 0.746 135 E HN 0.267 nan 8.360 nan 0.000 0.452 136 V N 1.555 121.504 119.914 0.057 0.000 2.261 136 V HA -0.282 3.839 4.120 0.001 0.000 0.246 136 V C 2.380 178.497 176.094 0.038 0.000 1.047 136 V CA 1.925 64.255 62.300 0.049 0.000 1.015 136 V CB -0.787 31.075 31.823 0.064 0.000 0.642 136 V HN 0.326 nan 8.190 nan 0.000 0.446 137 A N 0.482 123.327 122.820 0.041 0.000 1.908 137 A HA -0.124 4.197 4.320 0.001 0.000 0.218 137 A C 2.415 180.005 177.584 0.011 0.000 1.181 137 A CA 2.113 54.169 52.037 0.031 0.000 0.627 137 A CB -1.300 17.717 19.000 0.028 0.000 0.818 137 A HN 0.540 nan 8.150 nan 0.000 0.445 138 G N -0.723 108.084 108.800 0.011 0.000 2.421 138 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 138 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 138 G C 1.770 176.651 174.900 -0.030 0.000 1.171 138 G CA 0.878 45.972 45.100 -0.009 0.000 0.775 138 G HN 0.556 nan 8.290 nan 0.000 0.543 139 R N -0.386 120.101 120.500 -0.022 0.000 2.081 139 R HA 0.072 4.412 4.340 0.001 0.000 0.235 139 R C 2.640 178.919 176.300 -0.034 0.000 1.131 139 R CA 0.878 56.958 56.100 -0.034 0.000 0.960 139 R CB -0.477 29.812 30.300 -0.019 0.000 0.856 139 R HN 0.315 nan 8.270 nan 0.000 0.436 140 L N 0.138 121.349 121.223 -0.020 0.000 2.046 140 L HA -0.169 4.172 4.340 0.001 0.000 0.208 140 L C 2.629 179.461 176.870 -0.062 0.000 1.077 140 L CA 1.159 55.984 54.840 -0.025 0.000 0.747 140 L CB -0.490 41.574 42.059 0.008 0.000 0.896 140 L HN 0.252 nan 8.230 nan 0.000 0.432 141 A N -0.124 122.656 122.820 -0.065 0.000 1.927 141 A HA -0.302 4.018 4.320 0.001 0.000 0.220 141 A C 2.446 179.963 177.584 -0.111 0.000 1.185 141 A CA 2.082 54.056 52.037 -0.106 0.000 0.639 141 A CB -0.791 18.168 19.000 -0.069 0.000 0.820 141 A HN 0.483 nan 8.150 nan 0.000 0.451 142 A N -0.911 121.861 122.820 -0.081 0.000 1.930 142 A HA -0.169 4.152 4.320 0.001 0.000 0.217 142 A C 2.131 179.678 177.584 -0.062 0.000 1.175 142 A CA 1.530 53.523 52.037 -0.073 0.000 0.627 142 A CB -0.505 18.452 19.000 -0.072 0.000 0.815 142 A HN 0.686 nan 8.150 nan 0.000 0.443 143 Q N -0.134 119.631 119.800 -0.059 0.000 2.046 143 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 143 Q C 2.264 178.243 176.000 -0.034 0.000 0.975 143 Q CA 2.031 57.809 55.803 -0.041 0.000 0.836 143 Q CB -0.659 28.052 28.738 -0.045 0.000 0.896 143 Q HN 0.729 nan 8.270 nan 0.000 0.428 144 V N -1.501 118.355 119.914 -0.097 0.000 2.427 144 V HA -0.066 4.054 4.120 0.001 0.000 0.248 144 V C 2.097 178.173 176.094 -0.029 0.000 1.051 144 V CA 2.055 64.287 62.300 -0.114 0.000 1.048 144 V CB -1.546 29.999 31.823 -0.463 0.000 0.666 144 V HN 0.332 nan 8.190 nan 0.000 0.456 145 G N 0.153 108.886 108.800 -0.111 0.000 2.440 145 G HA2 -0.175 3.785 3.960 0.001 0.000 0.218 145 G HA3 -0.175 3.785 3.960 0.001 0.000 0.218 145 G C 1.761 176.673 174.900 0.019 0.000 1.154 145 G CA 1.389 46.462 45.100 -0.045 0.000 0.767 145 G HN 0.930 nan 8.290 nan 0.000 0.552 146 A N -0.246 122.580 122.820 0.009 0.000 1.933 146 A HA -0.053 4.267 4.320 0.001 0.000 0.218 146 A C 2.222 179.823 177.584 0.029 0.000 1.175 146 A CA 1.739 53.783 52.037 0.012 0.000 0.628 146 A CB -0.617 18.387 19.000 0.006 0.000 0.814 146 A HN 0.470 nan 8.150 nan 0.000 0.444 147 Y N -0.165 120.090 120.300 -0.075 0.000 2.163 147 Y HA -0.171 4.380 4.550 0.001 0.000 0.288 147 Y C 2.339 178.127 175.900 -0.188 0.000 1.136 147 Y CA 2.063 60.074 58.100 -0.148 0.000 1.147 147 Y CB -0.197 38.133 38.460 -0.217 0.000 0.987 147 Y HN 0.483 nan 8.280 nan 0.000 0.509 148 H N -0.972 118.145 119.070 0.079 0.000 2.547 148 H HA 0.011 4.567 4.556 0.001 0.000 0.266 148 H C 1.610 176.922 175.328 -0.026 0.000 0.988 148 H CA 0.422 56.495 56.048 0.040 0.000 1.147 148 H CB 0.354 30.205 29.762 0.148 0.000 1.365 148 H HN 0.288 nan 8.280 nan 0.000 0.589 149 L N 0.662 121.898 121.223 0.021 0.000 2.492 149 L HA 0.076 4.417 4.340 0.001 0.000 0.223 149 L C 0.813 177.649 176.870 -0.057 0.000 1.132 149 L CA 0.601 55.435 54.840 -0.010 0.000 0.850 149 L CB -0.495 41.553 42.059 -0.019 0.000 0.966 149 L HN 0.113 nan 8.230 nan 0.000 0.454 150 M N -0.947 118.574 119.600 -0.133 0.000 2.245 150 M HA 0.018 4.499 4.480 0.001 0.000 0.344 150 M C 1.555 177.797 176.300 -0.097 0.000 1.170 150 M CA 0.223 55.432 55.300 -0.152 0.000 1.135 150 M CB 0.383 32.820 32.600 -0.272 0.000 1.574 150 M HN -0.012 nan 8.290 nan 0.000 0.452 151 R N 0.807 121.266 120.500 -0.069 0.000 2.120 151 R HA -0.099 4.241 4.340 0.001 0.000 0.234 151 R C 1.766 178.043 176.300 -0.038 0.000 1.123 151 R CA 1.516 57.592 56.100 -0.039 0.000 0.975 151 R CB -0.274 30.010 30.300 -0.028 0.000 0.866 151 R HN 0.793 nan 8.270 nan 0.000 0.446 152 T N 0.875 115.389 114.554 -0.066 0.000 2.918 152 T HA -0.117 4.233 4.350 0.001 0.000 0.271 152 T C 1.258 175.929 174.700 -0.047 0.000 1.104 152 T CA 1.158 63.221 62.100 -0.063 0.000 1.114 152 T CB 0.020 68.830 68.868 -0.097 0.000 0.855 152 T HN 0.245 nan 8.240 nan 0.000 0.518 153 Q N -1.026 118.743 119.800 -0.051 0.000 2.194 153 Q HA 0.326 4.667 4.340 0.001 0.000 0.214 153 Q C 1.566 177.619 176.000 0.089 0.000 0.838 153 Q CA 0.533 56.353 55.803 0.028 0.000 0.972 153 Q CB 1.106 29.836 28.738 -0.013 0.000 1.131 153 Q HN 0.559 nan 8.270 nan 0.000 0.498 154 G N 0.331 109.158 108.800 0.044 0.000 2.195 154 G HA2 -0.231 3.729 3.960 0.001 0.000 0.246 154 G HA3 -0.231 3.729 3.960 0.001 0.000 0.246 154 G C 0.535 175.458 174.900 0.038 0.000 0.984 154 G CA -0.106 45.022 45.100 0.047 0.000 0.633 154 G HN 0.555 nan 8.290 nan 0.000 0.525 155 G N -0.796 108.024 108.800 0.033 0.000 2.580 155 G HA2 0.495 4.455 3.960 0.001 0.000 0.278 155 G HA3 0.495 4.455 3.960 0.001 0.000 0.278 155 G C 0.836 175.737 174.900 0.001 0.000 1.212 155 G CA 0.429 45.543 45.100 0.022 0.000 0.939 155 G HN 0.606 nan 8.290 nan 0.000 0.513 156 R N -0.740 119.758 120.500 -0.003 0.000 2.241 156 R HA 0.077 4.418 4.340 0.001 0.000 0.224 156 R C 1.487 177.777 176.300 -0.017 0.000 1.101 156 R CA 1.319 57.414 56.100 -0.009 0.000 0.995 156 R CB -0.410 29.884 30.300 -0.010 0.000 0.870 156 R HN 1.316 nan 8.270 nan 0.000 0.463 157 G N 0.443 109.227 108.800 -0.025 0.000 2.248 157 G HA2 -0.215 3.746 3.960 0.001 0.000 0.252 157 G HA3 -0.215 3.746 3.960 0.001 0.000 0.252 157 G C -0.331 174.549 174.900 -0.033 0.000 1.085 157 G CA 0.169 45.248 45.100 -0.035 0.000 0.845 157 G HN 0.516 nan 8.290 nan 0.000 0.494 158 V N -0.973 118.922 119.914 -0.032 0.000 2.513 158 V HA 0.872 4.992 4.120 0.001 0.000 0.299 158 V C 0.458 176.533 176.094 -0.033 0.000 1.035 158 V CA -1.452 60.831 62.300 -0.028 0.000 0.889 158 V CB 1.747 33.557 31.823 -0.022 0.000 0.988 158 V HN 0.897 nan 8.190 nan 0.000 0.440 159 L N 7.224 128.428 121.223 -0.030 0.000 2.410 159 L HA 0.307 4.647 4.340 0.001 0.000 0.273 159 L C 1.339 178.194 176.870 -0.025 0.000 1.152 159 L CA 0.322 55.144 54.840 -0.030 0.000 0.855 159 L CB 1.108 43.152 42.059 -0.026 0.000 1.129 159 L HN 0.843 nan 8.230 nan 0.000 0.463 160 M N 3.441 123.026 119.600 -0.025 0.000 2.110 160 M HA -0.166 4.314 4.480 0.001 0.000 0.257 160 M C 1.605 177.891 176.300 -0.023 0.000 1.071 160 M CA 2.206 57.491 55.300 -0.025 0.000 1.096 160 M CB -1.605 30.979 32.600 -0.027 0.000 1.300 160 M HN 0.853 nan 8.290 nan 0.000 0.411 161 G N -1.203 107.585 108.800 -0.020 0.000 2.985 161 G HA2 0.376 4.336 3.960 0.001 0.000 0.209 161 G HA3 0.376 4.336 3.960 0.001 0.000 0.209 161 G C 0.889 175.781 174.900 -0.013 0.000 1.165 161 G CA 0.571 45.660 45.100 -0.017 0.000 0.776 161 G HN 0.808 nan 8.290 nan 0.000 0.541 162 G N -0.865 107.927 108.800 -0.014 0.000 2.641 162 G HA2 0.077 4.038 3.960 0.001 0.000 0.254 162 G HA3 0.077 4.038 3.960 0.001 0.000 0.254 162 G C -0.039 174.854 174.900 -0.011 0.000 1.315 162 G CA 0.610 45.703 45.100 -0.012 0.000 0.907 162 G HN 1.497 nan 8.290 nan 0.000 0.572 163 V N -4.306 115.603 119.914 -0.009 0.000 3.159 163 V HA 0.801 4.922 4.120 0.001 0.000 0.308 163 V C -2.609 173.482 176.094 -0.005 0.000 1.190 163 V CA -1.892 60.404 62.300 -0.007 0.000 1.037 163 V CB 1.592 33.410 31.823 -0.008 0.000 1.060 163 V HN 0.835 nan 8.190 nan 0.000 0.437 164 P HA 0.297 nan 4.420 nan 0.000 0.263 164 P C 1.002 178.300 177.300 -0.002 0.000 1.175 164 P CA 2.084 65.182 63.100 -0.002 0.000 0.761 164 P CB 0.451 32.150 31.700 -0.002 0.000 0.794 165 G N 0.830 109.630 108.800 -0.001 0.000 2.176 165 G HA2 -0.179 3.781 3.960 0.001 0.000 0.253 165 G HA3 -0.179 3.781 3.960 0.001 0.000 0.253 165 G C -0.096 174.803 174.900 -0.003 0.000 0.979 165 G CA -0.076 45.023 45.100 -0.002 0.000 0.641 165 G HN 0.583 nan 8.290 nan 0.000 0.530 166 V N 0.530 120.442 119.914 -0.003 0.000 2.638 166 V HA 0.481 4.601 4.120 0.001 0.000 0.306 166 V C 0.375 176.466 176.094 -0.005 0.000 1.052 166 V CA -0.982 61.315 62.300 -0.005 0.000 0.885 166 V CB 1.930 33.748 31.823 -0.007 0.000 0.999 166 V HN 0.383 nan 8.190 nan 0.000 0.424 167 E N 5.839 126.036 120.200 -0.005 0.000 2.452 167 E HA 0.117 4.467 4.350 0.001 0.000 0.261 167 E C -2.114 174.483 176.600 -0.006 0.000 0.987 167 E CA -0.870 55.528 56.400 -0.004 0.000 0.926 167 E CB 0.784 30.480 29.700 -0.005 0.000 0.934 167 E HN 0.452 nan 8.360 nan 0.000 0.452 168 P HA 0.117 nan 4.420 nan 0.000 0.279 168 P C -1.203 176.091 177.300 -0.010 0.000 1.282 168 P CA -0.495 62.600 63.100 -0.008 0.000 0.788 168 P CB 0.558 32.254 31.700 -0.007 0.000 1.139 169 A N 0.098 122.909 122.820 -0.015 0.000 2.386 169 A HA 0.155 4.476 4.320 0.001 0.000 0.248 169 A C 0.268 177.843 177.584 -0.014 0.000 1.082 169 A CA -0.047 51.980 52.037 -0.017 0.000 0.789 169 A CB -0.414 18.572 19.000 -0.023 0.000 1.025 169 A HN 0.575 nan 8.150 nan 0.000 0.490 170 D N 1.736 122.127 120.400 -0.015 0.000 2.392 170 D HA 0.433 5.073 4.640 0.001 0.000 0.228 170 D C -1.170 175.119 176.300 -0.019 0.000 1.074 170 D CA -0.036 53.958 54.000 -0.010 0.000 0.838 170 D CB 1.156 41.949 40.800 -0.011 0.000 1.067 170 D HN 0.139 nan 8.370 nan 0.000 0.511 171 V N 4.243 124.146 119.914 -0.019 0.000 2.459 171 V HA 0.321 4.442 4.120 0.001 0.000 0.295 171 V C 0.239 176.320 176.094 -0.023 0.000 1.029 171 V CA -0.900 61.382 62.300 -0.030 0.000 0.874 171 V CB 1.719 33.516 31.823 -0.044 0.000 0.985 171 V HN 0.422 nan 8.190 nan 0.000 0.438 172 V N 6.281 126.180 119.914 -0.024 0.000 2.459 172 V HA 0.756 4.876 4.120 0.001 0.000 0.295 172 V C -0.690 175.399 176.094 -0.008 0.000 1.029 172 V CA -0.252 62.041 62.300 -0.012 0.000 0.874 172 V CB 2.022 33.841 31.823 -0.007 0.000 0.985 172 V HN 0.598 nan 8.190 nan 0.000 0.438 173 V N 7.752 127.662 119.914 -0.006 0.000 2.409 173 V HA 0.504 4.625 4.120 0.001 0.000 0.291 173 V C -0.034 176.068 176.094 0.013 0.000 1.020 173 V CA -0.402 61.897 62.300 -0.002 0.000 0.848 173 V CB 1.538 33.346 31.823 -0.024 0.000 0.990 173 V HN 0.819 nan 8.190 nan 0.000 0.430 174 I N 4.683 125.270 120.570 0.027 0.000 2.291 174 I HA 0.727 4.898 4.170 0.001 0.000 0.290 174 I C 0.711 176.832 176.117 0.006 0.000 1.050 174 I CA 0.075 61.389 61.300 0.023 0.000 1.245 174 I CB 1.063 39.095 38.000 0.053 0.000 1.405 174 I HN 0.859 nan 8.210 nan 0.000 0.478 175 G N 4.304 113.106 108.800 0.004 0.000 3.187 175 G HA2 0.182 4.142 3.960 0.001 0.000 0.682 175 G HA3 0.182 4.142 3.960 0.001 0.000 0.682 175 G C -0.344 174.573 174.900 0.029 0.000 1.266 175 G CA -0.352 44.752 45.100 0.007 0.000 0.902 175 G HN 0.831 nan 8.290 nan 0.000 0.589 176 A N 1.397 124.241 122.820 0.040 0.000 2.545 176 A HA 0.765 5.086 4.320 0.001 0.000 0.277 176 A C 1.462 179.098 177.584 0.087 0.000 1.301 176 A CA 1.213 53.294 52.037 0.073 0.000 0.935 176 A CB -0.136 18.907 19.000 0.071 0.000 1.093 176 A HN 2.057 nan 8.150 nan 0.000 0.519 177 G N -1.088 107.754 108.800 0.071 0.000 2.494 177 G HA2 0.328 4.288 3.960 0.001 0.000 0.270 177 G HA3 0.328 4.288 3.960 0.001 0.000 0.270 177 G C 0.995 175.964 174.900 0.115 0.000 1.423 177 G CA 0.661 45.803 45.100 0.069 0.000 1.055 177 G HN 0.142 nan 8.290 nan 0.000 0.536 178 T N 0.715 115.329 114.554 0.100 0.000 2.720 178 T HA -0.140 4.211 4.350 0.001 0.000 0.268 178 T C 2.714 177.513 174.700 0.165 0.000 1.037 178 T CA 2.046 64.232 62.100 0.144 0.000 1.144 178 T CB -0.403 68.525 68.868 0.100 0.000 0.864 178 T HN 0.579 nan 8.240 nan 0.000 0.444 179 A N 1.143 124.022 122.820 0.099 0.000 1.897 179 A HA 0.214 4.534 4.320 0.001 0.000 0.215 179 A C 2.621 180.237 177.584 0.054 0.000 1.181 179 A CA 1.663 53.739 52.037 0.065 0.000 0.620 179 A CB -1.180 17.840 19.000 0.032 0.000 0.821 179 A HN 0.511 nan 8.150 nan 0.000 0.443 180 G N -1.695 107.145 108.800 0.067 0.000 2.403 180 G HA2 -0.194 3.766 3.960 0.001 0.000 0.216 180 G HA3 -0.194 3.766 3.960 0.001 0.000 0.216 180 G C 1.523 176.458 174.900 0.059 0.000 1.154 180 G CA 1.139 46.265 45.100 0.044 0.000 0.784 180 G HN 0.610 nan 8.290 nan 0.000 0.538 181 Y N 1.924 122.236 120.300 0.020 0.000 2.165 181 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 181 Y C 2.419 178.343 175.900 0.039 0.000 1.155 181 Y CA 2.191 60.318 58.100 0.043 0.000 1.164 181 Y CB -0.428 38.078 38.460 0.077 0.000 0.978 181 Y HN 0.247 nan 8.280 nan 0.000 0.513 182 N N 0.123 118.723 118.700 -0.168 0.000 2.216 182 N HA -0.069 4.671 4.740 0.001 0.000 0.183 182 N C 2.011 177.399 175.510 -0.204 0.000 1.017 182 N CA 1.222 54.119 53.050 -0.256 0.000 0.861 182 N CB -0.398 38.072 38.487 -0.029 0.000 0.986 182 N HN 0.491 nan 8.380 nan 0.000 0.428 183 A N 0.972 123.718 122.820 -0.124 0.000 1.883 183 A HA -0.059 4.261 4.320 0.001 0.000 0.217 183 A C 2.290 179.781 177.584 -0.155 0.000 1.186 183 A CA 1.838 53.809 52.037 -0.109 0.000 0.624 183 A CB -1.140 17.818 19.000 -0.069 0.000 0.822 183 A HN 0.326 nan 8.150 nan 0.000 0.444 184 A N -0.170 122.536 122.820 -0.189 0.000 1.883 184 A HA -0.222 4.098 4.320 0.001 0.000 0.217 184 A C 2.246 179.617 177.584 -0.354 0.000 1.186 184 A CA 2.119 54.005 52.037 -0.253 0.000 0.624 184 A CB -0.544 18.303 19.000 -0.255 0.000 0.822 184 A HN 0.603 nan 8.150 nan 0.000 0.444 185 R N -0.527 119.727 120.500 -0.411 0.000 2.070 185 R HA -0.128 4.212 4.340 0.001 0.000 0.233 185 R C 1.894 178.079 176.300 -0.191 0.000 1.137 185 R CA 1.968 57.865 56.100 -0.339 0.000 0.945 185 R CB -0.344 29.755 30.300 -0.336 0.000 0.845 185 R HN 0.427 nan 8.270 nan 0.000 0.430 186 I N 1.202 121.674 120.570 -0.162 0.000 2.179 186 I HA -0.161 4.009 4.170 0.001 0.000 0.242 186 I C 2.588 178.646 176.117 -0.100 0.000 1.088 186 I CA 1.530 62.768 61.300 -0.103 0.000 1.357 186 I CB -1.750 36.200 38.000 -0.084 0.000 1.051 186 I HN 0.339 nan 8.210 nan 0.000 0.409 187 A N 1.135 123.885 122.820 -0.117 0.000 1.892 187 A HA -0.322 3.999 4.320 0.001 0.000 0.218 187 A C 2.211 179.731 177.584 -0.106 0.000 1.188 187 A CA 2.538 54.514 52.037 -0.101 0.000 0.631 187 A CB -1.224 17.713 19.000 -0.105 0.000 0.822 187 A HN 0.514 nan 8.150 nan 0.000 0.447 188 N N -0.232 118.375 118.700 -0.155 0.000 2.043 188 N HA -0.095 4.645 4.740 0.001 0.000 0.193 188 N C 1.768 177.226 175.510 -0.086 0.000 1.037 188 N CA 2.242 55.199 53.050 -0.154 0.000 0.851 188 N CB -0.697 37.626 38.487 -0.273 0.000 1.027 188 N HN 0.328 nan 8.380 nan 0.000 0.422 189 G N 0.187 108.947 108.800 -0.067 0.000 2.462 189 G HA2 -0.214 3.747 3.960 0.001 0.000 0.220 189 G HA3 -0.214 3.747 3.960 0.001 0.000 0.220 189 G C 1.271 176.153 174.900 -0.030 0.000 1.121 189 G CA 0.932 46.014 45.100 -0.029 0.000 0.758 189 G HN 0.375 nan 8.290 nan 0.000 0.559 190 M N 0.196 119.772 119.600 -0.040 0.000 2.630 190 M HA 0.203 4.683 4.480 0.001 0.000 0.254 190 M C 1.873 178.155 176.300 -0.029 0.000 1.092 190 M CA 0.995 56.276 55.300 -0.032 0.000 1.087 190 M CB 0.050 32.630 32.600 -0.034 0.000 1.453 190 M HN 0.398 nan 8.290 nan 0.000 0.509 191 G N 0.674 109.454 108.800 -0.034 0.000 2.163 191 G HA2 -0.128 3.833 3.960 0.001 0.000 0.213 191 G HA3 -0.128 3.833 3.960 0.001 0.000 0.213 191 G C 0.172 175.054 174.900 -0.030 0.000 0.991 191 G CA -0.036 45.047 45.100 -0.028 0.000 0.653 191 G HN 0.717 nan 8.290 nan 0.000 0.518 192 A N -0.002 122.794 122.820 -0.041 0.000 2.332 192 A HA 0.780 5.101 4.320 0.001 0.000 0.258 192 A C 0.796 178.357 177.584 -0.038 0.000 1.087 192 A CA 0.975 52.990 52.037 -0.037 0.000 0.802 192 A CB 0.659 19.633 19.000 -0.043 0.000 1.042 192 A HN 1.615 nan 8.150 nan 0.000 0.489 193 T N 0.645 115.190 114.554 -0.014 0.000 2.743 193 T HA 0.513 4.864 4.350 0.001 0.000 0.293 193 T C -0.652 174.055 174.700 0.012 0.000 0.945 193 T CA -0.402 61.704 62.100 0.011 0.000 1.030 193 T CB -0.268 68.641 68.868 0.068 0.000 0.912 193 T HN 0.555 nan 8.240 nan 0.000 0.483 194 V N 5.518 125.418 119.914 -0.024 0.000 2.495 194 V HA 0.538 4.659 4.120 0.001 0.000 0.298 194 V C 0.246 176.342 176.094 0.003 0.000 1.031 194 V CA -0.800 61.472 62.300 -0.047 0.000 0.871 194 V CB 2.097 33.837 31.823 -0.139 0.000 0.988 194 V HN 1.053 nan 8.190 nan 0.000 0.432 195 T N 3.989 118.562 114.554 0.033 0.000 2.792 195 T HA 0.545 4.895 4.350 0.001 0.000 0.280 195 T C -0.516 174.197 174.700 0.022 0.000 0.990 195 T CA -0.407 61.733 62.100 0.066 0.000 0.960 195 T CB 1.719 70.629 68.868 0.071 0.000 0.939 195 T HN 0.656 nan 8.240 nan 0.000 0.439 196 V N 4.661 124.590 119.914 0.025 0.000 2.513 196 V HA 0.763 4.884 4.120 0.001 0.000 0.299 196 V C -1.259 174.853 176.094 0.030 0.000 1.035 196 V CA -0.861 61.450 62.300 0.018 0.000 0.889 196 V CB 1.006 32.835 31.823 0.009 0.000 0.988 196 V HN 0.732 nan 8.190 nan 0.000 0.440 197 L N 5.813 127.045 121.223 0.015 0.000 2.307 197 L HA 0.760 5.100 4.340 0.001 0.000 0.284 197 L C -0.277 176.579 176.870 -0.024 0.000 1.023 197 L CA 0.285 55.124 54.840 -0.003 0.000 0.810 197 L CB 1.618 43.671 42.059 -0.011 0.000 1.231 197 L HN 0.910 nan 8.230 nan 0.000 0.423 198 D N 0.101 120.466 120.400 -0.058 0.000 2.615 198 D HA 0.437 5.077 4.640 0.001 0.000 0.267 198 D C 0.271 176.444 176.300 -0.213 0.000 1.236 198 D CA -0.525 53.424 54.000 -0.084 0.000 0.839 198 D CB 1.447 42.237 40.800 -0.018 0.000 1.380 198 D HN 0.326 nan 8.370 nan 0.000 0.433 199 I N -0.718 119.726 120.570 -0.210 0.000 3.603 199 I HA 0.311 4.482 4.170 0.001 0.000 0.297 199 I C 0.474 176.584 176.117 -0.011 0.000 1.269 199 I CA 0.050 61.157 61.300 -0.322 0.000 1.361 199 I CB -0.608 37.271 38.000 -0.203 0.000 1.063 199 I HN 0.194 nan 8.210 nan 0.000 0.448 200 N N 1.327 120.042 118.700 0.025 0.000 2.500 200 N HA 0.367 5.107 4.740 0.001 0.000 0.236 200 N C 0.863 176.439 175.510 0.110 0.000 1.022 200 N CA -0.234 52.865 53.050 0.082 0.000 0.935 200 N CB 0.577 39.093 38.487 0.048 0.000 1.147 200 N HN 0.177 nan 8.380 nan 0.000 0.512 201 I N 2.107 122.771 120.570 0.158 0.000 2.493 201 I HA -0.212 3.958 4.170 0.001 0.000 0.254 201 I C 1.441 177.615 176.117 0.094 0.000 1.160 201 I CA 0.744 62.133 61.300 0.148 0.000 1.445 201 I CB -0.030 38.054 38.000 0.141 0.000 1.086 201 I HN 0.639 nan 8.210 nan 0.000 0.433 202 D N 0.823 121.268 120.400 0.074 0.000 2.144 202 D HA -0.169 4.471 4.640 0.001 0.000 0.200 202 D C 2.138 178.468 176.300 0.050 0.000 0.978 202 D CA 1.150 55.182 54.000 0.053 0.000 0.833 202 D CB 0.051 40.875 40.800 0.040 0.000 0.961 202 D HN 0.191 nan 8.370 nan 0.000 0.470 203 K N 0.339 120.771 120.400 0.054 0.000 2.097 203 K HA -0.012 4.308 4.320 0.001 0.000 0.206 203 K C 2.233 178.877 176.600 0.073 0.000 1.049 203 K CA 0.454 56.773 56.287 0.052 0.000 0.933 203 K CB -0.066 32.464 32.500 0.049 0.000 0.717 203 K HN 0.086 nan 8.250 nan 0.000 0.442 204 L N -0.267 121.006 121.223 0.083 0.000 2.093 204 L HA -0.150 4.190 4.340 0.001 0.000 0.208 204 L C 2.506 179.433 176.870 0.095 0.000 1.085 204 L CA 1.146 56.044 54.840 0.097 0.000 0.755 204 L CB -0.363 41.762 42.059 0.110 0.000 0.904 204 L HN 0.141 nan 8.230 nan 0.000 0.435 205 R N -0.018 120.529 120.500 0.079 0.000 2.083 205 R HA -0.203 4.137 4.340 0.001 0.000 0.237 205 R C 2.447 178.786 176.300 0.065 0.000 1.137 205 R CA 1.689 57.829 56.100 0.067 0.000 0.951 205 R CB -0.159 30.171 30.300 0.051 0.000 0.851 205 R HN 0.402 nan 8.270 nan 0.000 0.434 206 Q N -0.193 119.640 119.800 0.055 0.000 2.077 206 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 206 Q C 2.057 178.116 176.000 0.098 0.000 0.989 206 Q CA 1.552 57.381 55.803 0.043 0.000 0.853 206 Q CB -0.138 28.606 28.738 0.010 0.000 0.907 206 Q HN 0.209 nan 8.270 nan 0.000 0.418 207 L N 0.673 121.992 121.223 0.160 0.000 2.131 207 L HA -0.198 4.143 4.340 0.001 0.000 0.210 207 L C 1.898 178.944 176.870 0.294 0.000 1.092 207 L CA 1.861 56.878 54.840 0.295 0.000 0.759 207 L CB -0.567 41.642 42.059 0.250 0.000 0.903 207 L HN 0.242 nan 8.230 nan 0.000 0.435 208 D N -0.953 119.552 120.400 0.174 0.000 2.144 208 D HA -0.132 4.508 4.640 0.001 0.000 0.200 208 D C 2.161 178.534 176.300 0.122 0.000 0.978 208 D CA 1.119 55.206 54.000 0.145 0.000 0.833 208 D CB 0.184 41.046 40.800 0.105 0.000 0.961 208 D HN 0.251 nan 8.370 nan 0.000 0.470 209 A N 0.209 123.080 122.820 0.085 0.000 1.872 209 A HA -0.094 4.227 4.320 0.001 0.000 0.214 209 A C 2.172 179.751 177.584 -0.008 0.000 1.187 209 A CA 1.300 53.357 52.037 0.033 0.000 0.614 209 A CB -0.709 18.298 19.000 0.012 0.000 0.826 209 A HN 0.301 nan 8.150 nan 0.000 0.442 210 E N -1.358 118.821 120.200 -0.034 0.000 2.153 210 E HA -0.151 4.199 4.350 0.001 0.000 0.194 210 E C 0.299 176.597 176.600 -0.504 0.000 0.988 210 E CA 1.039 57.270 56.400 -0.282 0.000 0.811 210 E CB -0.077 29.415 29.700 -0.346 0.000 0.746 210 E HN 0.667 nan 8.360 nan 0.000 0.466 211 F N -1.063 118.908 119.950 0.034 0.000 2.668 211 F HA 0.198 4.726 4.527 0.001 0.000 0.301 211 F C 1.179 176.977 175.800 -0.003 0.000 1.106 211 F CA -0.661 57.345 58.000 0.011 0.000 1.289 211 F CB -0.215 38.782 39.000 -0.005 0.000 1.006 211 F HN 0.046 nan 8.300 nan 0.000 0.535 212 C N 0.895 120.252 119.300 0.095 0.000 0.205 212 C HA -0.362 4.098 4.460 0.001 0.000 0.018 212 C C 2.946 177.989 174.990 0.090 0.000 0.178 212 C CA 1.354 60.417 59.018 0.074 0.000 0.501 212 C CB -1.125 26.642 27.740 0.045 0.000 3.212 212 C HN 0.697 nan 8.230 nan 0.000 1.118 213 G N -0.380 108.460 108.800 0.067 0.000 2.471 213 G HA2 -0.143 3.818 3.960 0.001 0.000 0.219 213 G HA3 -0.143 3.818 3.960 0.001 0.000 0.219 213 G C 1.280 176.165 174.900 -0.025 0.000 1.125 213 G CA 1.424 46.557 45.100 0.055 0.000 0.775 213 G HN 0.719 nan 8.290 nan 0.000 0.548 214 R N 0.548 121.041 120.500 -0.011 0.000 2.080 214 R HA 0.030 4.370 4.340 0.001 0.000 0.236 214 R C 0.991 177.095 176.300 -0.327 0.000 1.137 214 R CA 0.760 56.798 56.100 -0.104 0.000 0.943 214 R CB -0.624 29.698 30.300 0.036 0.000 0.846 214 R HN 0.318 nan 8.270 nan 0.000 0.431 215 I N 2.110 122.528 120.570 -0.255 0.000 2.301 215 I HA 0.079 4.250 4.170 0.001 0.000 0.292 215 I C -0.142 175.829 176.117 -0.244 0.000 1.046 215 I CA -0.614 60.475 61.300 -0.350 0.000 1.282 215 I CB 0.797 38.519 38.000 -0.462 0.000 1.409 215 I HN 0.240 nan 8.210 nan 0.000 0.484 216 H N 4.377 123.433 119.070 -0.024 0.000 2.732 216 H HA 0.229 4.786 4.556 0.002 0.000 0.351 216 H C 0.222 175.558 175.328 0.013 0.000 1.090 216 H CA -0.083 55.969 56.048 0.006 0.000 1.431 216 H CB 0.950 30.713 29.762 0.002 0.000 1.447 216 H HN 0.510 nan 8.280 nan 0.000 0.582 217 T N 0.750 115.407 114.554 0.171 0.000 2.841 217 T HA 0.675 5.025 4.350 0.001 0.000 0.283 217 T C 0.014 174.784 174.700 0.117 0.000 1.000 217 T CA -1.143 61.029 62.100 0.120 0.000 0.977 217 T CB 2.286 71.220 68.868 0.110 0.000 0.979 217 T HN 0.478 nan 8.240 nan 0.000 0.446 218 R N 1.161 121.722 120.500 0.101 0.000 2.574 218 R HA 0.462 4.802 4.340 0.001 0.000 0.288 218 R C -1.603 174.773 176.300 0.128 0.000 1.004 218 R CA -0.906 55.262 56.100 0.113 0.000 0.895 218 R CB 1.324 31.674 30.300 0.084 0.000 1.191 218 R HN 0.773 nan 8.270 nan 0.000 0.444 219 Y N 2.151 122.481 120.300 0.050 0.000 2.721 219 Y HA -0.027 4.523 4.550 0.001 0.000 0.329 219 Y C 0.563 176.495 175.900 0.055 0.000 1.211 219 Y CA 1.073 59.202 58.100 0.049 0.000 1.512 219 Y CB 0.948 39.435 38.460 0.044 0.000 1.249 219 Y HN 0.528 nan 8.280 nan 0.000 0.549 220 S N 5.039 120.408 115.700 -0.551 0.000 3.983 220 S HA 0.140 4.611 4.470 0.001 0.000 0.194 220 S C -0.238 174.226 174.600 -0.226 0.000 1.464 220 S CA -0.305 57.716 58.200 -0.298 0.000 1.021 220 S CB -1.364 61.684 63.200 -0.254 0.000 1.424 220 S HN 0.715 nan 8.310 nan 0.000 0.473 221 S N 1.425 117.121 115.700 -0.007 0.000 2.614 221 S HA 0.540 5.010 4.470 0.001 0.000 0.265 221 S C 1.615 176.274 174.600 0.098 0.000 1.303 221 S CA -0.284 57.980 58.200 0.107 0.000 1.000 221 S CB 1.096 64.436 63.200 0.233 0.000 0.935 221 S HN 0.558 nan 8.310 nan 0.000 0.551 222 A N 0.687 123.570 122.820 0.106 0.000 1.978 222 A HA -0.098 4.223 4.320 0.001 0.000 0.220 222 A C 1.845 179.501 177.584 0.120 0.000 1.170 222 A CA 1.722 53.816 52.037 0.096 0.000 0.636 222 A CB -1.256 17.799 19.000 0.092 0.000 0.810 222 A HN 1.026 nan 8.150 nan 0.000 0.448 223 Y N -0.065 120.252 120.300 0.028 0.000 2.220 223 Y HA -0.076 4.473 4.550 -0.001 0.000 0.291 223 Y C 2.338 178.250 175.900 0.020 0.000 1.129 223 Y CA 2.026 60.140 58.100 0.022 0.000 1.161 223 Y CB -0.060 38.417 38.460 0.029 0.000 0.997 223 Y HN 0.350 nan 8.280 nan 0.000 0.522 224 E N 0.207 120.524 120.200 0.195 0.000 2.072 224 E HA -0.148 4.203 4.350 0.001 0.000 0.190 224 E C 2.066 178.678 176.600 0.019 0.000 0.982 224 E CA 1.069 57.535 56.400 0.110 0.000 0.803 224 E CB -0.600 29.203 29.700 0.172 0.000 0.755 224 E HN 0.425 nan 8.360 nan 0.000 0.453 225 L N 1.426 122.664 121.223 0.025 0.000 2.012 225 L HA -0.175 4.165 4.340 0.001 0.000 0.210 225 L C 1.715 178.573 176.870 -0.021 0.000 1.073 225 L CA 2.052 56.895 54.840 0.006 0.000 0.748 225 L CB -1.206 40.863 42.059 0.017 0.000 0.891 225 L HN 0.209 nan 8.230 nan 0.000 0.431 226 E N -0.355 119.819 120.200 -0.043 0.000 2.049 226 E HA -0.216 4.135 4.350 0.001 0.000 0.198 226 E C 2.059 178.595 176.600 -0.107 0.000 1.007 226 E CA 1.259 57.613 56.400 -0.077 0.000 0.809 226 E CB -0.493 29.137 29.700 -0.116 0.000 0.749 226 E HN 0.697 nan 8.360 nan 0.000 0.450 227 G N 0.907 109.613 108.800 -0.157 0.000 2.469 227 G HA2 -0.322 3.638 3.960 0.001 0.000 0.219 227 G HA3 -0.322 3.638 3.960 0.001 0.000 0.219 227 G C 1.633 176.485 174.900 -0.080 0.000 1.150 227 G CA 1.192 46.206 45.100 -0.144 0.000 0.763 227 G HN 0.386 nan 8.290 nan 0.000 0.561 228 A N -0.073 122.714 122.820 -0.054 0.000 1.873 228 A HA 0.123 4.444 4.320 0.001 0.000 0.215 228 A C 2.617 180.181 177.584 -0.034 0.000 1.186 228 A CA 1.782 53.800 52.037 -0.032 0.000 0.616 228 A CB -0.725 18.267 19.000 -0.013 0.000 0.823 228 A HN 0.266 nan 8.150 nan 0.000 0.442 229 V N 0.182 120.075 119.914 -0.035 0.000 2.332 229 V HA -0.293 3.827 4.120 0.001 0.000 0.248 229 V C 2.462 178.533 176.094 -0.038 0.000 1.055 229 V CA 2.445 64.721 62.300 -0.041 0.000 1.038 229 V CB -0.682 31.118 31.823 -0.039 0.000 0.651 229 V HN 0.553 nan 8.190 nan 0.000 0.450 230 K N -0.549 119.830 120.400 -0.036 0.000 2.152 230 K HA -0.124 4.196 4.320 0.001 0.000 0.206 230 K C 2.197 178.784 176.600 -0.022 0.000 1.048 230 K CA 1.072 57.346 56.287 -0.023 0.000 0.933 230 K CB -0.087 32.388 32.500 -0.041 0.000 0.721 230 K HN 0.262 nan 8.250 nan 0.000 0.447 231 R N -0.225 120.256 120.500 -0.031 0.000 2.312 231 R HA 0.203 4.544 4.340 0.001 0.000 0.205 231 R C 0.168 176.453 176.300 -0.026 0.000 0.904 231 R CA 0.090 56.174 56.100 -0.027 0.000 1.052 231 R CB 0.452 30.733 30.300 -0.030 0.000 1.014 231 R HN 0.035 nan 8.270 nan 0.000 0.503 232 A N 1.283 124.085 122.820 -0.031 0.000 2.388 232 A HA 0.129 4.450 4.320 0.001 0.000 0.257 232 A C 0.435 177.998 177.584 -0.036 0.000 1.095 232 A CA -0.310 51.707 52.037 -0.034 0.000 0.791 232 A CB 0.500 19.474 19.000 -0.044 0.000 1.029 232 A HN 0.042 nan 8.150 nan 0.000 0.489 233 D N 0.408 120.788 120.400 -0.032 0.000 2.249 233 D HA 0.077 4.718 4.640 0.001 0.000 0.205 233 D C 0.140 176.415 176.300 -0.042 0.000 0.962 233 D CA 0.995 54.975 54.000 -0.032 0.000 0.860 233 D CB 0.298 41.083 40.800 -0.026 0.000 0.955 233 D HN 0.371 nan 8.370 nan 0.000 0.505 234 L N 1.011 122.205 121.223 -0.049 0.000 2.464 234 L HA 0.348 4.688 4.340 0.001 0.000 0.266 234 L C -1.670 175.160 176.870 -0.067 0.000 0.965 234 L CA -0.536 54.268 54.840 -0.060 0.000 0.833 234 L CB 2.660 44.690 42.059 -0.047 0.000 1.296 234 L HN -0.360 nan 8.230 nan 0.000 0.405 235 V N 5.381 125.239 119.914 -0.093 0.000 2.540 235 V HA 0.518 4.638 4.120 0.001 0.000 0.302 235 V C -0.272 175.822 176.094 -0.000 0.000 1.035 235 V CA -0.408 61.851 62.300 -0.070 0.000 0.873 235 V CB 2.200 33.928 31.823 -0.159 0.000 0.992 235 V HN 0.533 nan 8.190 nan 0.000 0.428 236 I N 3.520 124.123 120.570 0.054 0.000 2.382 236 I HA 0.542 4.713 4.170 0.001 0.000 0.286 236 I C 0.766 176.954 176.117 0.117 0.000 1.002 236 I CA -0.297 61.051 61.300 0.080 0.000 1.135 236 I CB 1.842 39.843 38.000 0.001 0.000 1.288 236 I HN 0.720 nan 8.210 nan 0.000 0.448 237 G N 4.237 113.109 108.800 0.119 0.000 2.338 237 G HA2 0.519 4.479 3.960 0.001 0.000 0.295 237 G HA3 0.519 4.479 3.960 0.001 0.000 0.295 237 G C 0.277 175.089 174.900 -0.146 0.000 1.132 237 G CA -0.207 44.815 45.100 -0.131 0.000 0.922 237 G HN 0.798 nan 8.290 nan 0.000 0.427 238 A N 2.949 125.719 122.820 -0.082 0.000 2.610 238 A HA 0.449 4.770 4.320 0.001 0.000 0.291 238 A C 0.285 177.841 177.584 -0.045 0.000 1.116 238 A CA -0.100 51.904 52.037 -0.054 0.000 0.963 238 A CB 0.640 19.629 19.000 -0.019 0.000 1.220 238 A HN 0.546 nan 8.150 nan 0.000 0.530 239 V N 1.591 121.464 119.914 -0.068 0.000 2.338 239 V HA 0.181 4.302 4.120 0.001 0.000 0.255 239 V C -0.462 175.601 176.094 -0.050 0.000 1.082 239 V CA 0.039 62.311 62.300 -0.047 0.000 0.951 239 V CB 0.441 32.237 31.823 -0.045 0.000 1.102 239 V HN 0.411 nan 8.190 nan 0.000 0.489 240 L N 5.978 127.184 121.223 -0.028 0.000 2.288 240 L HA 0.436 4.776 4.340 0.001 0.000 0.283 240 L C 0.428 177.295 176.870 -0.005 0.000 1.072 240 L CA 0.432 55.260 54.840 -0.021 0.000 0.862 240 L CB 1.125 43.180 42.059 -0.008 0.000 1.245 240 L HN 0.559 nan 8.230 nan 0.000 0.432 241 V N 5.589 125.497 119.914 -0.010 0.000 2.450 241 V HA 0.345 4.465 4.120 0.001 0.000 0.281 241 V C -0.647 175.455 176.094 0.014 0.000 1.019 241 V CA 0.072 62.374 62.300 0.003 0.000 1.062 241 V CB -0.319 31.503 31.823 -0.001 0.000 0.979 241 V HN 0.637 nan 8.190 nan 0.000 0.477 242 P HA -0.175 nan 4.420 nan 0.000 0.216 242 P C 1.213 178.544 177.300 0.051 0.000 1.167 242 P CA 2.656 65.780 63.100 0.040 0.000 0.933 242 P CB 0.121 31.847 31.700 0.043 0.000 0.793 243 G N -3.895 104.932 108.800 0.046 0.000 3.829 243 G HA2 0.552 4.512 3.960 0.001 0.000 0.279 243 G HA3 0.552 4.512 3.960 0.001 0.000 0.279 243 G C 0.681 175.605 174.900 0.039 0.000 1.008 243 G CA 1.298 46.431 45.100 0.056 0.000 0.840 243 G HN 0.755 nan 8.290 nan 0.000 0.474 244 A N 0.573 123.408 122.820 0.025 0.000 3.293 244 A HA 0.692 5.013 4.320 0.001 0.000 0.163 244 A C 1.273 178.860 177.584 0.005 0.000 2.052 244 A CA 0.140 52.186 52.037 0.016 0.000 1.062 244 A CB 0.394 19.402 19.000 0.013 0.000 1.908 244 A HN 0.031 nan 8.150 nan 0.000 0.790 245 K N -1.381 119.018 120.400 -0.001 0.000 2.402 245 K HA 0.448 4.768 4.320 0.001 0.000 0.204 245 K C -0.385 176.204 176.600 -0.018 0.000 1.056 245 K CA 0.673 56.954 56.287 -0.010 0.000 1.069 245 K CB 0.666 33.163 32.500 -0.005 0.000 0.888 245 K HN 1.422 nan 8.250 nan 0.000 0.546 246 A N 2.873 125.683 122.820 -0.017 0.000 2.302 246 A HA -0.074 4.247 4.320 0.001 0.000 0.634 246 A C -2.672 174.899 177.584 -0.022 0.000 0.278 246 A CA -0.602 51.417 52.037 -0.029 0.000 0.218 246 A CB -1.222 17.746 19.000 -0.054 0.000 3.675 246 A HN 0.154 nan 8.150 nan 0.000 0.507 247 P HA 0.248 nan 4.420 nan 0.000 0.269 247 P C -0.510 176.795 177.300 0.007 0.000 1.209 247 P CA 0.172 63.273 63.100 0.002 0.000 0.776 247 P CB 0.543 32.246 31.700 0.005 0.000 0.876 248 K N 2.848 123.267 120.400 0.032 0.000 2.250 248 K HA 0.235 4.556 4.320 0.001 0.000 0.280 248 K C 0.829 177.481 176.600 0.087 0.000 1.098 248 K CA -0.280 56.045 56.287 0.064 0.000 0.916 248 K CB 0.378 32.925 32.500 0.079 0.000 1.209 248 K HN 0.441 nan 8.250 nan 0.000 0.461 249 L N 1.986 123.274 121.223 0.108 0.000 2.513 249 L HA 0.105 4.446 4.340 0.001 0.000 0.222 249 L C 0.153 177.115 176.870 0.154 0.000 1.096 249 L CA 0.113 55.019 54.840 0.109 0.000 0.857 249 L CB 0.713 42.821 42.059 0.080 0.000 1.026 249 L HN 0.212 nan 8.230 nan 0.000 0.469 250 V N 0.144 120.204 119.914 0.243 0.000 2.409 250 V HA 0.283 4.403 4.120 0.001 0.000 0.291 250 V C 0.180 176.393 176.094 0.199 0.000 1.020 250 V CA -0.729 61.694 62.300 0.205 0.000 0.848 250 V CB 1.548 33.480 31.823 0.182 0.000 0.990 250 V HN 0.237 nan 8.190 nan 0.000 0.430 251 S N 3.416 119.203 115.700 0.145 0.000 2.632 251 S HA 0.300 4.770 4.470 0.001 0.000 0.271 251 S C 0.870 175.564 174.600 0.157 0.000 1.260 251 S CA -0.577 57.708 58.200 0.142 0.000 1.010 251 S CB 1.070 64.337 63.200 0.111 0.000 0.965 251 S HN 0.595 nan 8.310 nan 0.000 0.534 252 N N 1.809 120.601 118.700 0.154 0.000 2.223 252 N HA -0.120 4.621 4.740 0.001 0.000 0.185 252 N C 2.016 177.647 175.510 0.202 0.000 1.016 252 N CA 1.653 54.808 53.050 0.175 0.000 0.863 252 N CB -0.788 37.782 38.487 0.139 0.000 0.983 252 N HN 0.851 nan 8.380 nan 0.000 0.429 253 S N 0.612 116.397 115.700 0.141 0.000 2.383 253 S HA -0.015 4.455 4.470 0.001 0.000 0.227 253 S C 1.962 176.662 174.600 0.168 0.000 1.026 253 S CA 0.335 58.595 58.200 0.100 0.000 0.981 253 S CB -0.550 62.708 63.200 0.096 0.000 0.818 253 S HN 0.266 nan 8.310 nan 0.000 0.472 254 L N 1.823 123.148 121.223 0.169 0.000 1.994 254 L HA -0.062 4.279 4.340 0.001 0.000 0.208 254 L C 2.813 179.774 176.870 0.151 0.000 1.071 254 L CA 2.221 57.165 54.840 0.175 0.000 0.745 254 L CB -0.732 41.387 42.059 0.099 0.000 0.892 254 L HN 0.480 nan 8.230 nan 0.000 0.431 255 V N -0.433 119.564 119.914 0.139 0.000 2.469 255 V HA -0.239 3.881 4.120 0.001 0.000 0.251 255 V C 2.472 178.637 176.094 0.118 0.000 1.064 255 V CA 1.750 64.134 62.300 0.139 0.000 1.066 255 V CB -0.883 31.062 31.823 0.203 0.000 0.667 255 V HN 0.454 nan 8.190 nan 0.000 0.461 256 A N -0.926 121.924 122.820 0.049 0.000 2.076 256 A HA -0.192 4.128 4.320 0.001 0.000 0.220 256 A C 1.947 179.312 177.584 -0.365 0.000 1.160 256 A CA 1.730 53.604 52.037 -0.272 0.000 0.653 256 A CB -0.849 17.778 19.000 -0.621 0.000 0.801 256 A HN 0.845 nan 8.150 nan 0.000 0.455 257 H N -1.529 117.523 119.070 -0.029 0.000 2.551 257 H HA 0.280 4.837 4.556 0.001 0.000 0.271 257 H C 0.358 175.672 175.328 -0.023 0.000 0.984 257 H CA -0.031 55.997 56.048 -0.032 0.000 1.164 257 H CB -0.054 29.686 29.762 -0.036 0.000 1.437 257 H HN 0.475 nan 8.280 nan 0.000 0.550 258 M N 1.137 120.776 119.600 0.065 0.000 2.202 258 M HA 0.132 4.613 4.480 0.001 0.000 0.316 258 M C 0.554 176.864 176.300 0.018 0.000 1.138 258 M CA -0.037 55.283 55.300 0.034 0.000 1.151 258 M CB 1.094 33.703 32.600 0.014 0.000 1.422 258 M HN -0.089 nan 8.290 nan 0.000 0.471 259 K N 1.422 121.826 120.400 0.006 0.000 2.436 259 K HA 0.146 4.466 4.320 0.001 0.000 0.275 259 K C -2.387 174.215 176.600 0.004 0.000 0.999 259 K CA -1.312 54.976 56.287 0.002 0.000 0.980 259 K CB -0.592 31.905 32.500 -0.005 0.000 0.919 259 K HN 0.254 nan 8.250 nan 0.000 0.484 260 P HA -0.086 nan 4.420 nan 0.000 0.262 260 P C 0.683 177.986 177.300 0.006 0.000 1.182 260 P CA 0.872 63.976 63.100 0.007 0.000 0.761 260 P CB 0.485 32.188 31.700 0.004 0.000 0.795 261 G N 1.770 110.577 108.800 0.011 0.000 2.175 261 G HA2 -0.181 3.779 3.960 0.001 0.000 0.244 261 G HA3 -0.181 3.779 3.960 0.001 0.000 0.244 261 G C 0.478 175.380 174.900 0.004 0.000 0.982 261 G CA -0.013 45.093 45.100 0.009 0.000 0.641 261 G HN 0.853 nan 8.290 nan 0.000 0.527 262 A N -0.408 122.410 122.820 -0.004 0.000 2.520 262 A HA 0.586 4.907 4.320 0.001 0.000 0.235 262 A C 0.708 178.274 177.584 -0.030 0.000 1.065 262 A CA 0.871 52.894 52.037 -0.023 0.000 0.764 262 A CB 0.945 19.924 19.000 -0.035 0.000 1.002 262 A HN 1.887 nan 8.150 nan 0.000 0.502 263 V N 3.943 123.826 119.914 -0.051 0.000 2.555 263 V HA 0.677 4.797 4.120 0.001 0.000 0.302 263 V C -0.964 175.037 176.094 -0.156 0.000 1.038 263 V CA -0.909 61.351 62.300 -0.067 0.000 0.887 263 V CB 1.406 33.231 31.823 0.003 0.000 0.991 263 V HN 0.707 nan 8.190 nan 0.000 0.434 264 L N 6.891 127.949 121.223 -0.274 0.000 2.356 264 L HA 0.617 4.958 4.340 0.001 0.000 0.277 264 L C -0.644 176.106 176.870 -0.201 0.000 0.996 264 L CA -0.627 53.945 54.840 -0.447 0.000 0.822 264 L CB 1.794 43.155 42.059 -1.162 0.000 1.256 264 L HN 0.520 nan 8.230 nan 0.000 0.413 265 V N 2.056 121.983 119.914 0.022 0.000 2.409 265 V HA 0.328 4.448 4.120 0.001 0.000 0.291 265 V C -0.343 175.858 176.094 0.178 0.000 1.020 265 V CA -0.605 61.755 62.300 0.101 0.000 0.848 265 V CB 2.253 34.053 31.823 -0.037 0.000 0.990 265 V HN 0.599 nan 8.190 nan 0.000 0.430 266 D N 4.095 124.568 120.400 0.121 0.000 2.473 266 D HA 0.390 5.031 4.640 0.001 0.000 0.226 266 D C 0.853 177.108 176.300 -0.074 0.000 1.089 266 D CA -0.214 53.703 54.000 -0.139 0.000 0.883 266 D CB 1.341 42.025 40.800 -0.193 0.000 1.029 266 D HN 0.476 nan 8.370 nan 0.000 0.517 267 I N 1.905 122.419 120.570 -0.093 0.000 2.830 267 I HA -0.132 4.038 4.170 0.001 0.000 0.263 267 I C 1.887 177.959 176.117 -0.076 0.000 1.230 267 I CA 0.479 61.749 61.300 -0.050 0.000 1.480 267 I CB 0.209 38.182 38.000 -0.046 0.000 1.095 267 I HN 0.348 nan 8.210 nan 0.000 0.455 268 A N 0.097 122.835 122.820 -0.137 0.000 2.370 268 A HA 0.066 4.386 4.320 0.001 0.000 0.238 268 A C 1.874 179.393 177.584 -0.109 0.000 1.289 268 A CA 0.024 51.986 52.037 -0.126 0.000 0.885 268 A CB -0.403 18.503 19.000 -0.157 0.000 0.961 268 A HN 0.303 nan 8.150 nan 0.000 0.499 269 I N 0.461 120.980 120.570 -0.085 0.000 2.142 269 I HA -0.150 4.020 4.170 0.001 0.000 0.240 269 I C 0.116 176.195 176.117 -0.065 0.000 1.078 269 I CA 0.879 62.147 61.300 -0.053 0.000 1.343 269 I CB -0.311 37.682 38.000 -0.011 0.000 1.046 269 I HN 0.264 nan 8.210 nan 0.000 0.405 270 D N 1.979 122.330 120.400 -0.081 0.000 2.506 270 D HA -0.104 4.537 4.640 0.001 0.000 0.234 270 D C 0.921 177.143 176.300 -0.130 0.000 1.143 270 D CA 0.921 54.846 54.000 -0.126 0.000 0.871 270 D CB 0.167 40.875 40.800 -0.153 0.000 1.190 270 D HN 0.470 nan 8.370 nan 0.000 0.459 271 Q N 0.874 120.583 119.800 -0.150 0.000 2.489 271 Q HA -0.292 4.048 4.340 0.001 0.000 0.259 271 Q C 0.650 176.606 176.000 -0.073 0.000 0.934 271 Q CA 1.692 57.428 55.803 -0.111 0.000 1.131 271 Q CB -1.652 27.025 28.738 -0.102 0.000 1.472 271 Q HN 0.960 nan 8.270 nan 0.000 0.560 272 G N -1.509 107.253 108.800 -0.064 0.000 2.339 272 G HA2 0.107 4.067 3.960 0.001 0.000 0.209 272 G HA3 0.107 4.067 3.960 0.001 0.000 0.209 272 G C 1.063 175.942 174.900 -0.034 0.000 1.015 272 G CA 0.541 45.617 45.100 -0.041 0.000 0.635 272 G HN 1.906 nan 8.290 nan 0.000 0.499 273 G N -1.700 107.061 108.800 -0.066 0.000 2.758 273 G HA2 0.214 4.174 3.960 0.001 0.000 0.686 273 G HA3 0.214 4.174 3.960 0.001 0.000 0.686 273 G C 1.002 175.819 174.900 -0.139 0.000 1.389 273 G CA 0.843 45.882 45.100 -0.101 0.000 0.845 273 G HN 2.179 nan 8.290 nan 0.000 0.572 274 C N -1.107 118.012 119.300 -0.301 0.000 3.642 274 C HA 0.718 5.178 4.460 0.001 0.000 0.305 274 C C 0.766 175.653 174.990 -0.171 0.000 1.492 274 C CA -0.945 57.920 59.018 -0.254 0.000 1.809 274 C CB -1.369 26.187 27.740 -0.305 0.000 2.639 274 C HN 0.622 nan 8.230 nan 0.000 0.672 275 F N 1.661 121.650 119.950 0.065 0.000 2.425 275 F HA 0.402 4.929 4.527 0.001 0.000 0.331 275 F C 1.792 177.697 175.800 0.174 0.000 1.085 275 F CA -0.648 57.426 58.000 0.123 0.000 1.028 275 F CB 0.881 39.967 39.000 0.143 0.000 1.177 275 F HN 0.097 nan 8.300 nan 0.000 0.487 276 E N 2.062 122.481 120.200 0.365 0.000 2.058 276 E HA -0.149 4.201 4.350 0.001 0.000 0.194 276 E C 2.107 178.848 176.600 0.235 0.000 0.997 276 E CA 1.248 57.790 56.400 0.235 0.000 0.801 276 E CB -0.223 29.582 29.700 0.176 0.000 0.746 276 E HN 0.937 nan 8.360 nan 0.000 0.450 277 G N 0.415 109.392 108.800 0.296 0.000 2.776 277 G HA2 -0.057 3.903 3.960 0.001 0.000 0.209 277 G HA3 -0.057 3.903 3.960 0.001 0.000 0.209 277 G C 0.437 175.528 174.900 0.320 0.000 1.145 277 G CA -0.029 45.147 45.100 0.127 0.000 0.791 277 G HN 0.055 nan 8.290 nan 0.000 0.530 278 S N 0.002 116.004 115.700 0.503 0.000 2.585 278 S HA 0.599 5.070 4.470 0.001 0.000 0.273 278 S C 0.283 175.060 174.600 0.295 0.000 1.339 278 S CA -0.185 58.333 58.200 0.531 0.000 1.028 278 S CB 1.226 64.656 63.200 0.385 0.000 0.906 278 S HN 0.376 nan 8.310 nan 0.000 0.528 279 R N 2.158 122.833 120.500 0.290 0.000 2.937 279 R HA 0.182 4.522 4.340 0.001 0.000 0.273 279 R C -3.281 173.084 176.300 0.108 0.000 1.176 279 R CA -1.328 54.828 56.100 0.093 0.000 1.132 279 R CB 1.465 31.692 30.300 -0.122 0.000 1.270 279 R HN 0.400 nan 8.270 nan 0.000 0.425 280 P HA 0.048 nan 4.420 nan 0.000 0.267 280 P C -0.202 177.085 177.300 -0.022 0.000 1.205 280 P CA 0.250 63.349 63.100 -0.002 0.000 0.765 280 P CB 0.903 32.580 31.700 -0.038 0.000 0.828 281 T N -0.232 114.299 114.554 -0.037 0.000 2.841 281 T HA 0.728 5.079 4.350 0.001 0.000 0.276 281 T C 0.091 174.694 174.700 -0.160 0.000 1.003 281 T CA -0.622 61.440 62.100 -0.064 0.000 0.995 281 T CB 1.134 69.989 68.868 -0.020 0.000 1.260 281 T HN 0.489 nan 8.240 nan 0.000 0.581 282 T N -1.853 112.616 114.554 -0.142 0.000 2.930 282 T HA 0.466 4.816 4.350 0.001 0.000 0.290 282 T C 0.403 174.984 174.700 -0.198 0.000 1.052 282 T CA -0.891 61.091 62.100 -0.196 0.000 1.017 282 T CB 0.870 69.727 68.868 -0.019 0.000 1.137 282 T HN 0.560 nan 8.240 nan 0.000 0.511 283 Y N 1.024 121.344 120.300 0.034 0.000 2.207 283 Y HA -0.167 4.384 4.550 0.001 0.000 0.287 283 Y C 2.483 178.386 175.900 0.005 0.000 1.156 283 Y CA 1.666 59.787 58.100 0.036 0.000 1.182 283 Y CB -0.318 38.190 38.460 0.080 0.000 0.979 283 Y HN 0.733 nan 8.280 nan 0.000 0.521 284 D N -2.077 118.404 120.400 0.135 0.000 2.289 284 D HA -0.106 4.535 4.640 0.001 0.000 0.207 284 D C 0.212 176.329 176.300 -0.304 0.000 0.966 284 D CA 1.026 54.994 54.000 -0.053 0.000 0.868 284 D CB -0.481 40.285 40.800 -0.056 0.000 0.943 284 D HN 0.378 nan 8.370 nan 0.000 0.514 285 H N 0.680 119.777 119.070 0.045 0.000 2.340 285 H HA 0.213 4.769 4.556 0.001 0.000 0.233 285 H C -1.695 173.618 175.328 -0.026 0.000 1.435 285 H CA -1.204 54.859 56.048 0.026 0.000 1.389 285 H CB 1.850 31.625 29.762 0.022 0.000 1.491 285 H HN 0.103 nan 8.280 nan 0.000 0.518 286 P HA -0.068 nan 4.420 nan 0.000 0.221 286 P C 0.846 177.963 177.300 -0.305 0.000 1.155 286 P CA 0.792 63.745 63.100 -0.246 0.000 0.812 286 P CB 0.534 32.081 31.700 -0.256 0.000 0.801 287 T N -1.787 112.700 114.554 -0.111 0.000 2.940 287 T HA 0.674 5.024 4.350 0.001 0.000 0.288 287 T C -0.606 174.180 174.700 0.144 0.000 1.045 287 T CA -0.827 61.226 62.100 -0.077 0.000 1.018 287 T CB 1.638 70.434 68.868 -0.120 0.000 1.151 287 T HN 0.094 nan 8.240 nan 0.000 0.529 288 F N -1.404 118.557 119.950 0.019 0.000 2.665 288 F HA 0.809 5.336 4.527 0.001 0.000 0.308 288 F C -0.585 175.207 175.800 -0.014 0.000 1.112 288 F CA -1.781 56.215 58.000 -0.007 0.000 0.972 288 F CB 0.752 39.722 39.000 -0.049 0.000 1.295 288 F HN 0.890 nan 8.300 nan 0.000 0.440 289 A N 1.839 124.748 122.820 0.148 0.000 2.440 289 A HA 0.652 4.972 4.320 0.001 0.000 0.251 289 A C -0.883 176.683 177.584 -0.029 0.000 1.089 289 A CA -0.436 51.616 52.037 0.026 0.000 0.779 289 A CB 0.554 19.571 19.000 0.028 0.000 1.022 289 A HN 0.962 nan 8.150 nan 0.000 0.492 290 V N 4.599 124.395 119.914 -0.197 0.000 2.482 290 V HA 0.313 4.433 4.120 0.001 0.000 0.295 290 V C -0.461 175.496 176.094 -0.228 0.000 1.026 290 V CA -0.640 61.438 62.300 -0.370 0.000 0.856 290 V CB 1.036 32.417 31.823 -0.737 0.000 1.001 290 V HN 1.027 nan 8.190 nan 0.000 0.424 291 H N 4.354 123.387 119.070 -0.061 0.000 2.262 291 H HA -0.188 4.369 4.556 0.001 0.000 0.319 291 H C 0.850 176.160 175.328 -0.030 0.000 0.947 291 H CA 1.081 57.102 56.048 -0.046 0.000 1.060 291 H CB -1.046 28.681 29.762 -0.058 0.000 1.605 291 H HN 1.007 nan 8.280 nan 0.000 0.346 292 D N -2.415 118.026 120.400 0.068 0.000 2.946 292 D HA -0.164 4.477 4.640 0.001 0.000 0.202 292 D C 0.872 177.198 176.300 0.043 0.000 1.068 292 D CA 1.924 55.953 54.000 0.047 0.000 1.011 292 D CB -1.093 39.732 40.800 0.041 0.000 1.105 292 D HN 0.759 nan 8.370 nan 0.000 0.425 293 T N -2.095 112.492 114.554 0.054 0.000 2.948 293 T HA 0.640 4.991 4.350 0.001 0.000 0.285 293 T C -0.252 174.487 174.700 0.065 0.000 1.019 293 T CA -0.957 61.182 62.100 0.064 0.000 1.013 293 T CB 2.404 71.335 68.868 0.105 0.000 1.117 293 T HN -0.015 nan 8.240 nan 0.000 0.533 294 L N 1.506 122.767 121.223 0.064 0.000 2.305 294 L HA 0.565 4.905 4.340 0.001 0.000 0.284 294 L C -1.060 175.843 176.870 0.054 0.000 1.013 294 L CA -1.122 53.737 54.840 0.031 0.000 0.819 294 L CB 0.582 42.657 42.059 0.025 0.000 1.227 294 L HN 0.752 nan 8.230 nan 0.000 0.417 295 F N 3.908 123.570 119.950 -0.480 0.000 2.399 295 F HA 0.331 4.858 4.527 0.001 0.000 0.334 295 F C -0.665 174.894 175.800 -0.401 0.000 1.097 295 F CA -0.626 57.053 58.000 -0.535 0.000 1.076 295 F CB 1.361 39.720 39.000 -1.069 0.000 1.162 295 F HN 0.388 nan 8.300 nan 0.000 0.495 296 Y N 3.019 123.209 120.300 -0.184 0.000 2.326 296 Y HA 0.423 4.973 4.550 0.001 0.000 0.331 296 Y C -0.723 175.160 175.900 -0.029 0.000 0.962 296 Y CA -0.795 57.225 58.100 -0.133 0.000 1.167 296 Y CB 1.129 39.493 38.460 -0.161 0.000 1.148 296 Y HN 0.647 nan 8.280 nan 0.000 0.463 297 C N 6.196 125.429 119.300 -0.112 0.000 3.025 297 C HA 0.270 4.730 4.460 0.001 0.000 0.240 297 C C -0.436 174.511 174.990 -0.072 0.000 2.061 297 C CA -0.878 58.169 59.018 0.049 0.000 1.571 297 C CB -1.189 26.679 27.740 0.213 0.000 3.075 297 C HN 0.643 nan 8.230 nan 0.000 0.479 298 V N 2.595 122.367 119.914 -0.236 0.000 2.493 298 V HA 0.297 4.418 4.120 0.001 0.000 0.292 298 V C 1.088 177.110 176.094 -0.120 0.000 1.016 298 V CA 0.468 62.617 62.300 -0.251 0.000 1.097 298 V CB 0.026 31.660 31.823 -0.315 0.000 0.947 298 V HN 0.690 nan 8.190 nan 0.000 0.479 299 A N 4.685 127.407 122.820 -0.163 0.000 2.445 299 A HA 0.312 4.633 4.320 0.001 0.000 0.242 299 A C 1.124 178.664 177.584 -0.072 0.000 1.075 299 A CA 0.326 52.302 52.037 -0.102 0.000 0.777 299 A CB -0.289 18.650 19.000 -0.102 0.000 1.013 299 A HN 1.177 nan 8.150 nan 0.000 0.493 300 N N 0.840 119.533 118.700 -0.011 0.000 2.758 300 N HA -0.171 4.570 4.740 0.001 0.000 0.248 300 N C 0.861 176.469 175.510 0.163 0.000 1.076 300 N CA 0.774 53.859 53.050 0.058 0.000 0.696 300 N CB -0.761 37.777 38.487 0.085 0.000 0.979 300 N HN 0.804 nan 8.380 nan 0.000 0.550 301 M N 0.004 119.687 119.600 0.138 0.000 2.144 301 M HA -0.148 4.332 4.480 0.001 0.000 0.260 301 M C -1.059 175.359 176.300 0.198 0.000 1.067 301 M CA 2.015 57.442 55.300 0.212 0.000 1.095 301 M CB -0.677 32.023 32.600 0.167 0.000 1.365 301 M HN 0.189 nan 8.290 nan 0.000 0.406 302 P HA -0.130 nan 4.420 nan 0.000 0.220 302 P C 0.669 178.062 177.300 0.154 0.000 1.144 302 P CA 1.553 64.728 63.100 0.125 0.000 0.800 302 P CB -0.196 31.565 31.700 0.101 0.000 0.772 303 A N -0.261 122.684 122.820 0.208 0.000 2.168 303 A HA -0.088 4.232 4.320 0.001 0.000 0.215 303 A C 2.130 179.841 177.584 0.212 0.000 1.152 303 A CA 1.540 53.727 52.037 0.251 0.000 0.716 303 A CB -1.172 18.016 19.000 0.313 0.000 0.794 303 A HN 0.330 nan 8.150 nan 0.000 0.465 304 S N -0.547 115.231 115.700 0.131 0.000 2.527 304 S HA 0.113 4.583 4.470 0.001 0.000 0.222 304 S C 0.582 175.138 174.600 -0.073 0.000 0.985 304 S CA 0.638 58.811 58.200 -0.046 0.000 0.921 304 S CB -0.448 62.763 63.200 0.019 0.000 0.772 304 S HN 0.837 nan 8.310 nan 0.000 0.529 305 V N -1.156 118.760 119.914 0.003 0.000 2.446 305 V HA 0.473 4.593 4.120 0.001 0.000 0.257 305 V C -2.115 174.000 176.094 0.035 0.000 1.036 305 V CA -1.721 60.574 62.300 -0.008 0.000 1.196 305 V CB 0.500 32.325 31.823 0.003 0.000 1.446 305 V HN 0.055 nan 8.190 nan 0.000 0.558 306 P HA -0.120 nan 4.420 nan 0.000 0.221 306 P C 1.497 178.869 177.300 0.120 0.000 1.150 306 P CA 1.191 64.357 63.100 0.109 0.000 0.800 306 P CB 0.594 32.381 31.700 0.144 0.000 0.787 307 K N -0.143 120.303 120.400 0.077 0.000 2.057 307 K HA -0.089 4.231 4.320 0.001 0.000 0.207 307 K C 1.924 178.602 176.600 0.131 0.000 1.049 307 K CA 1.847 58.196 56.287 0.103 0.000 0.931 307 K CB -0.464 32.044 32.500 0.013 0.000 0.714 307 K HN -0.010 nan 8.250 nan 0.000 0.440 308 T N 0.028 114.624 114.554 0.069 0.000 2.732 308 T HA -0.123 4.227 4.350 0.001 0.000 0.261 308 T C 1.970 176.751 174.700 0.135 0.000 1.040 308 T CA 1.649 63.788 62.100 0.066 0.000 1.145 308 T CB -0.270 68.615 68.868 0.028 0.000 0.866 308 T HN 0.477 nan 8.240 nan 0.000 0.427 309 S N 0.980 116.755 115.700 0.125 0.000 2.406 309 S HA -0.088 4.383 4.470 0.001 0.000 0.228 309 S C 2.143 176.828 174.600 0.142 0.000 1.020 309 S CA 1.230 59.508 58.200 0.130 0.000 0.965 309 S CB -1.006 62.266 63.200 0.119 0.000 0.798 309 S HN 0.381 nan 8.310 nan 0.000 0.488 310 T N 1.397 116.046 114.554 0.159 0.000 2.635 310 T HA -0.120 4.230 4.350 0.001 0.000 0.267 310 T C 1.380 176.113 174.700 0.056 0.000 1.040 310 T CA 2.026 64.189 62.100 0.106 0.000 1.156 310 T CB -0.623 68.305 68.868 0.100 0.000 0.863 310 T HN 0.544 nan 8.240 nan 0.000 0.430 311 Y N 1.144 121.463 120.300 0.031 0.000 2.200 311 Y HA 0.079 4.630 4.550 0.001 0.000 0.290 311 Y C 2.655 178.562 175.900 0.013 0.000 1.137 311 Y CA 0.580 58.691 58.100 0.018 0.000 1.163 311 Y CB -0.798 37.669 38.460 0.012 0.000 0.988 311 Y HN 0.201 nan 8.280 nan 0.000 0.518 312 A N -0.392 122.534 122.820 0.176 0.000 1.877 312 A HA -0.165 4.155 4.320 0.001 0.000 0.216 312 A C 2.174 179.790 177.584 0.053 0.000 1.186 312 A CA 1.642 53.743 52.037 0.106 0.000 0.620 312 A CB -1.048 18.011 19.000 0.098 0.000 0.822 312 A HN 0.403 nan 8.150 nan 0.000 0.443 313 L N 0.399 121.643 121.223 0.036 0.000 2.027 313 L HA -0.112 4.228 4.340 0.001 0.000 0.206 313 L C 2.764 179.554 176.870 -0.132 0.000 1.074 313 L CA 2.972 57.785 54.840 -0.045 0.000 0.745 313 L CB -0.933 41.115 42.059 -0.017 0.000 0.898 313 L HN 0.560 nan 8.230 nan 0.000 0.433 314 T N -3.660 110.829 114.554 -0.108 0.000 2.951 314 T HA -0.088 4.263 4.350 0.001 0.000 0.268 314 T C 1.794 176.441 174.700 -0.088 0.000 1.073 314 T CA 0.999 63.017 62.100 -0.136 0.000 1.134 314 T CB -0.611 68.171 68.868 -0.144 0.000 0.884 314 T HN 0.293 nan 8.240 nan 0.000 0.479 315 N N 2.426 121.102 118.700 -0.040 0.000 2.104 315 N HA 0.030 4.770 4.740 0.001 0.000 0.190 315 N C 2.173 177.675 175.510 -0.013 0.000 1.024 315 N CA 1.652 54.699 53.050 -0.006 0.000 0.853 315 N CB -0.791 37.721 38.487 0.040 0.000 1.008 315 N HN 0.647 nan 8.380 nan 0.000 0.424 316 A N 0.175 122.982 122.820 -0.022 0.000 1.929 316 A HA -0.084 4.236 4.320 0.001 0.000 0.216 316 A C 2.306 179.906 177.584 0.027 0.000 1.176 316 A CA 1.984 54.023 52.037 0.003 0.000 0.628 316 A CB -1.002 17.997 19.000 -0.002 0.000 0.816 316 A HN 0.494 nan 8.150 nan 0.000 0.444 317 T N -2.967 111.533 114.554 -0.091 0.000 2.995 317 T HA -0.075 4.275 4.350 0.001 0.000 0.269 317 T C 1.841 176.592 174.700 0.085 0.000 1.091 317 T CA 1.363 63.426 62.100 -0.060 0.000 1.128 317 T CB -0.433 68.173 68.868 -0.438 0.000 0.891 317 T HN 0.350 nan 8.240 nan 0.000 0.492 318 M N 2.048 121.652 119.600 0.006 0.000 2.065 318 M HA -0.019 4.461 4.480 0.001 0.000 0.259 318 M C -0.850 175.448 176.300 -0.004 0.000 1.069 318 M CA 1.949 57.250 55.300 0.003 0.000 1.110 318 M CB -0.755 31.832 32.600 -0.021 0.000 1.328 318 M HN 0.184 nan 8.290 nan 0.000 0.405 319 P HA -0.160 nan 4.420 nan 0.000 0.218 319 P C 0.754 177.955 177.300 -0.166 0.000 1.148 319 P CA 1.610 64.601 63.100 -0.182 0.000 0.822 319 P CB -0.426 31.072 31.700 -0.338 0.000 0.784 320 Y N -0.256 120.097 120.300 0.089 0.000 2.220 320 Y HA -0.106 4.444 4.550 0.001 0.000 0.291 320 Y C 2.652 178.636 175.900 0.139 0.000 1.129 320 Y CA 0.638 58.821 58.100 0.139 0.000 1.161 320 Y CB -1.626 36.999 38.460 0.274 0.000 0.997 320 Y HN -0.275 nan 8.280 nan 0.000 0.522 321 V N 0.475 120.592 119.914 0.338 0.000 2.287 321 V HA -0.322 3.798 4.120 0.001 0.000 0.248 321 V C 2.271 178.392 176.094 0.045 0.000 1.053 321 V CA 1.872 64.298 62.300 0.210 0.000 1.027 321 V CB -0.899 31.013 31.823 0.148 0.000 0.646 321 V HN 0.393 nan 8.190 nan 0.000 0.447 322 L N -0.572 120.657 121.223 0.011 0.000 2.056 322 L HA -0.181 4.160 4.340 0.001 0.000 0.207 322 L C 2.542 179.372 176.870 -0.066 0.000 1.078 322 L CA 1.740 56.548 54.840 -0.052 0.000 0.749 322 L CB -0.680 41.357 42.059 -0.036 0.000 0.901 322 L HN 0.363 nan 8.230 nan 0.000 0.433 323 E N 0.517 120.718 120.200 0.002 0.000 2.051 323 E HA -0.205 4.146 4.350 0.001 0.000 0.192 323 E C 2.392 179.018 176.600 0.044 0.000 0.991 323 E CA 1.021 57.459 56.400 0.064 0.000 0.799 323 E CB -0.028 29.750 29.700 0.129 0.000 0.748 323 E HN 0.395 nan 8.360 nan 0.000 0.449 324 L N 0.219 121.452 121.223 0.017 0.000 2.012 324 L HA -0.220 4.120 4.340 0.001 0.000 0.210 324 L C 2.591 179.423 176.870 -0.063 0.000 1.073 324 L CA 1.237 56.071 54.840 -0.011 0.000 0.748 324 L CB -0.470 41.556 42.059 -0.055 0.000 0.891 324 L HN 0.182 nan 8.230 nan 0.000 0.431 325 A N -0.328 122.393 122.820 -0.165 0.000 1.908 325 A HA -0.241 4.079 4.320 0.001 0.000 0.218 325 A C 1.918 179.335 177.584 -0.278 0.000 1.181 325 A CA 2.151 53.967 52.037 -0.368 0.000 0.627 325 A CB -0.522 18.043 19.000 -0.725 0.000 0.818 325 A HN 0.376 nan 8.150 nan 0.000 0.445 326 D N -1.635 118.626 120.400 -0.233 0.000 2.194 326 D HA -0.036 4.604 4.640 0.001 0.000 0.204 326 D C 1.239 177.367 176.300 -0.286 0.000 0.964 326 D CA 1.043 54.912 54.000 -0.218 0.000 0.846 326 D CB -0.134 40.375 40.800 -0.485 0.000 0.962 326 D HN 0.609 nan 8.370 nan 0.000 0.490 327 H N -1.158 117.919 119.070 0.012 0.000 3.170 327 H HA 0.379 4.936 4.556 0.001 0.000 0.264 327 H C 1.180 176.477 175.328 -0.053 0.000 1.113 327 H CA 0.604 56.641 56.048 -0.019 0.000 1.194 327 H CB 0.836 30.579 29.762 -0.032 0.000 1.553 327 H HN 0.057 nan 8.280 nan 0.000 0.538 328 G N 1.555 110.388 108.800 0.054 0.000 2.880 328 G HA2 -0.265 3.696 3.960 0.001 0.000 0.617 328 G HA3 -0.265 3.696 3.960 0.001 0.000 0.617 328 G C 1.129 176.025 174.900 -0.008 0.000 1.493 328 G CA -0.000 45.108 45.100 0.013 0.000 0.916 328 G HN 0.453 nan 8.290 nan 0.000 0.553 329 W N 1.325 122.590 121.300 -0.058 0.000 2.353 329 W HA 0.012 4.672 4.660 0.001 0.000 0.319 329 W C 1.202 177.661 176.519 -0.100 0.000 1.207 329 W CA 0.934 58.216 57.345 -0.106 0.000 1.291 329 W CB -0.603 28.766 29.460 -0.152 0.000 1.159 329 W HN 0.796 nan 8.180 nan 0.000 0.478 330 R N 1.735 121.622 120.500 -1.022 0.000 2.537 330 R HA 0.314 4.654 4.340 0.001 0.000 0.280 330 R C 0.738 176.791 176.300 -0.410 0.000 1.058 330 R CA 1.475 57.106 56.100 -0.780 0.000 1.057 330 R CB 0.824 30.398 30.300 -1.210 0.000 0.973 330 R HN 0.433 nan 8.270 nan 0.000 0.438 331 A N 2.899 125.577 122.820 -0.236 0.000 1.392 331 A HA -0.280 4.040 4.320 0.001 0.000 0.209 331 A C 1.567 179.076 177.584 -0.126 0.000 0.559 331 A CA 0.829 52.761 52.037 -0.175 0.000 1.129 331 A CB -2.329 16.567 19.000 -0.174 0.000 1.456 331 A HN 0.996 nan 8.150 nan 0.000 0.719 332 A N -0.865 121.922 122.820 -0.054 0.000 1.873 332 A HA -0.134 4.186 4.320 0.001 0.000 0.218 332 A C 2.288 179.878 177.584 0.010 0.000 1.193 332 A CA 2.661 54.709 52.037 0.019 0.000 0.629 332 A CB -1.483 17.563 19.000 0.076 0.000 0.826 332 A HN 1.548 nan 8.150 nan 0.000 0.447 333 C N -1.002 118.306 119.300 0.013 0.000 2.422 333 C HA -0.070 4.390 4.460 0.001 0.000 0.279 333 C C 2.905 177.895 174.990 0.001 0.000 1.305 333 C CA 1.155 60.189 59.018 0.028 0.000 1.757 333 C CB -1.386 26.403 27.740 0.082 0.000 1.962 333 C HN 0.593 nan 8.230 nan 0.000 0.499 334 R N 0.108 120.585 120.500 -0.040 0.000 2.093 334 R HA -0.036 4.304 4.340 0.001 0.000 0.224 334 R C 2.258 178.533 176.300 -0.042 0.000 1.101 334 R CA 1.302 57.375 56.100 -0.045 0.000 0.979 334 R CB -0.409 29.845 30.300 -0.076 0.000 0.877 334 R HN 0.376 nan 8.270 nan 0.000 0.441 335 S N 0.518 116.184 115.700 -0.058 0.000 2.453 335 S HA -0.018 4.453 4.470 0.001 0.000 0.231 335 S C 0.535 175.128 174.600 -0.011 0.000 1.005 335 S CA 0.628 58.795 58.200 -0.055 0.000 0.949 335 S CB -0.022 63.117 63.200 -0.103 0.000 0.774 335 S HN 0.184 nan 8.310 nan 0.000 0.510 336 N N 0.489 119.199 118.700 0.016 0.000 2.648 336 N HA 0.273 5.014 4.740 0.001 0.000 0.261 336 N C -2.378 173.170 175.510 0.064 0.000 1.138 336 N CA -1.899 51.186 53.050 0.059 0.000 0.804 336 N CB 1.685 40.236 38.487 0.105 0.000 1.237 336 N HN -0.054 nan 8.380 nan 0.000 0.532 337 P HA -0.083 nan 4.420 nan 0.000 0.220 337 P C 1.018 178.349 177.300 0.050 0.000 1.148 337 P CA 0.724 63.849 63.100 0.043 0.000 0.803 337 P CB 0.423 32.144 31.700 0.035 0.000 0.782 338 A N 0.484 123.352 122.820 0.080 0.000 1.883 338 A HA -0.167 4.153 4.320 0.001 0.000 0.217 338 A C 2.431 180.022 177.584 0.011 0.000 1.186 338 A CA 1.374 53.455 52.037 0.074 0.000 0.624 338 A CB -1.661 17.435 19.000 0.160 0.000 0.822 338 A HN 0.136 nan 8.150 nan 0.000 0.444 339 L N -0.894 120.352 121.223 0.039 0.000 2.042 339 L HA -0.231 4.109 4.340 0.001 0.000 0.210 339 L C 3.093 179.947 176.870 -0.027 0.000 1.076 339 L CA 1.219 56.040 54.840 -0.031 0.000 0.749 339 L CB -0.471 41.611 42.059 0.038 0.000 0.893 339 L HN 0.477 nan 8.230 nan 0.000 0.432 340 A N -0.432 122.394 122.820 0.010 0.000 1.940 340 A HA -0.223 4.097 4.320 0.001 0.000 0.219 340 A C 2.139 179.726 177.584 0.006 0.000 1.176 340 A CA 1.466 53.512 52.037 0.016 0.000 0.631 340 A CB -0.353 18.664 19.000 0.028 0.000 0.814 340 A HN 0.252 nan 8.150 nan 0.000 0.446 341 K N -0.473 119.931 120.400 0.007 0.000 2.218 341 K HA -0.158 4.163 4.320 0.001 0.000 0.205 341 K C 1.844 178.444 176.600 -0.000 0.000 1.046 341 K CA 1.284 57.576 56.287 0.007 0.000 0.933 341 K CB -0.833 31.674 32.500 0.012 0.000 0.728 341 K HN 0.529 nan 8.250 nan 0.000 0.454 342 G N 0.536 109.327 108.800 -0.015 0.000 2.623 342 G HA2 -0.026 3.935 3.960 0.001 0.000 0.214 342 G HA3 -0.026 3.935 3.960 0.001 0.000 0.214 342 G C 0.660 175.542 174.900 -0.029 0.000 1.138 342 G CA -0.395 44.698 45.100 -0.011 0.000 0.794 342 G HN 0.152 nan 8.290 nan 0.000 0.535 343 L N 1.665 122.863 121.223 -0.042 0.000 2.601 343 L HA 0.040 4.381 4.340 0.001 0.000 0.277 343 L C 1.010 177.847 176.870 -0.055 0.000 1.219 343 L CA -0.008 54.792 54.840 -0.066 0.000 0.915 343 L CB 1.164 43.197 42.059 -0.042 0.000 1.160 343 L HN 0.117 nan 8.230 nan 0.000 0.494 344 S N 0.471 116.125 115.700 -0.077 0.000 2.727 344 S HA 0.170 4.641 4.470 0.001 0.000 0.249 344 S C 0.031 174.594 174.600 -0.062 0.000 1.079 344 S CA -0.114 58.054 58.200 -0.054 0.000 0.912 344 S CB 1.119 64.291 63.200 -0.046 0.000 0.861 344 S HN 0.713 nan 8.310 nan 0.000 0.484 345 T N 1.421 115.918 114.554 -0.095 0.000 2.982 345 T HA 0.450 4.800 4.350 0.001 0.000 0.321 345 T C -1.734 172.905 174.700 -0.103 0.000 1.229 345 T CA -0.427 61.620 62.100 -0.088 0.000 1.044 345 T CB 2.099 70.915 68.868 -0.086 0.000 1.184 345 T HN 0.302 nan 8.240 nan 0.000 0.477 346 H N 2.015 120.952 119.070 -0.222 0.000 3.154 346 H HA 0.141 4.697 4.556 0.001 0.000 0.330 346 H C -0.806 174.415 175.328 -0.179 0.000 1.033 346 H CA -0.516 55.364 56.048 -0.279 0.000 1.393 346 H CB 0.974 30.515 29.762 -0.369 0.000 1.951 346 H HN 0.848 nan 8.280 nan 0.000 0.466 347 E N 3.338 123.197 120.200 -0.569 0.000 2.210 347 E HA -0.255 4.096 4.350 0.001 0.000 0.201 347 E C 0.977 177.417 176.600 -0.267 0.000 1.339 347 E CA 1.070 57.170 56.400 -0.500 0.000 0.699 347 E CB -1.571 27.806 29.700 -0.539 0.000 1.126 347 E HN 1.125 nan 8.360 nan 0.000 0.355 348 G N -1.024 107.651 108.800 -0.208 0.000 2.284 348 G HA2 -0.357 3.603 3.960 0.001 0.000 0.261 348 G HA3 -0.357 3.603 3.960 0.001 0.000 0.261 348 G C 0.432 175.278 174.900 -0.090 0.000 0.997 348 G CA 0.550 45.572 45.100 -0.130 0.000 0.621 348 G HN 1.120 nan 8.290 nan 0.000 0.534 349 A N -0.031 122.739 122.820 -0.083 0.000 2.331 349 A HA 0.753 5.074 4.320 0.001 0.000 0.283 349 A C -0.038 177.524 177.584 -0.037 0.000 1.142 349 A CA -0.122 51.890 52.037 -0.042 0.000 0.812 349 A CB 1.080 20.073 19.000 -0.012 0.000 1.074 349 A HN 1.338 nan 8.150 nan 0.000 0.497 350 L N 3.013 124.219 121.223 -0.028 0.000 2.264 350 L HA 0.467 4.807 4.340 0.001 0.000 0.289 350 L C 0.094 176.957 176.870 -0.012 0.000 1.044 350 L CA 0.138 54.964 54.840 -0.025 0.000 0.807 350 L CB 0.756 42.802 42.059 -0.023 0.000 1.192 350 L HN 0.688 nan 8.230 nan 0.000 0.425 351 L N 3.264 124.479 121.223 -0.014 0.000 2.728 351 L HA 0.336 4.676 4.340 0.001 0.000 0.238 351 L C 0.572 177.442 176.870 -0.001 0.000 1.143 351 L CA 0.034 54.872 54.840 -0.004 0.000 0.937 351 L CB 0.163 42.218 42.059 -0.007 0.000 1.225 351 L HN 0.646 nan 8.230 nan 0.000 0.507 352 S N -0.019 115.680 115.700 -0.002 0.000 2.438 352 S HA 0.182 4.653 4.470 0.001 0.000 0.316 352 S C 0.845 175.450 174.600 0.008 0.000 1.084 352 S CA -0.549 57.654 58.200 0.005 0.000 1.107 352 S CB 1.805 65.008 63.200 0.005 0.000 0.981 352 S HN 0.325 nan 8.310 nan 0.000 0.466 353 E N 5.027 125.234 120.200 0.012 0.000 2.023 353 E HA -0.171 4.179 4.350 0.001 0.000 0.196 353 E C 2.453 179.062 176.600 0.014 0.000 1.003 353 E CA 2.266 58.673 56.400 0.013 0.000 0.809 353 E CB -0.338 29.370 29.700 0.014 0.000 0.755 353 E HN 0.764 nan 8.360 nan 0.000 0.449 354 R N 0.393 120.904 120.500 0.018 0.000 2.117 354 R HA -0.114 4.227 4.340 0.001 0.000 0.243 354 R C 2.566 178.878 176.300 0.021 0.000 1.143 354 R CA 1.857 57.970 56.100 0.022 0.000 0.968 354 R CB -1.612 28.705 30.300 0.028 0.000 0.863 354 R HN 0.193 nan 8.270 nan 0.000 0.444 355 V N 0.250 120.176 119.914 0.020 0.000 2.302 355 V HA -0.061 4.059 4.120 0.001 0.000 0.243 355 V C 2.996 179.097 176.094 0.010 0.000 1.036 355 V CA 1.557 63.868 62.300 0.018 0.000 1.020 355 V CB -0.721 31.112 31.823 0.017 0.000 0.657 355 V HN 0.749 nan 8.190 nan 0.000 0.453 356 A N -0.041 122.783 122.820 0.006 0.000 1.859 356 A HA -0.257 4.064 4.320 0.001 0.000 0.217 356 A C 2.230 179.817 177.584 0.004 0.000 1.198 356 A CA 2.779 54.817 52.037 0.002 0.000 0.629 356 A CB -1.390 17.611 19.000 0.001 0.000 0.830 356 A HN 0.570 nan 8.150 nan 0.000 0.446 357 T N -2.205 112.353 114.554 0.006 0.000 3.284 357 T HA 0.215 4.565 4.350 0.001 0.000 0.252 357 T C 1.184 175.889 174.700 0.008 0.000 1.144 357 T CA 1.545 63.649 62.100 0.007 0.000 1.021 357 T CB -0.236 68.637 68.868 0.008 0.000 0.984 357 T HN 0.404 nan 8.240 nan 0.000 0.545 358 D N -0.797 119.608 120.400 0.008 0.000 2.415 358 D HA 0.133 4.773 4.640 0.001 0.000 0.269 358 D C 0.824 177.129 176.300 0.008 0.000 1.099 358 D CA -0.173 53.833 54.000 0.010 0.000 0.865 358 D CB 0.186 40.995 40.800 0.015 0.000 1.359 358 D HN 0.338 nan 8.370 nan 0.000 0.506 359 L N 1.108 122.335 121.223 0.006 0.000 3.084 359 L HA 0.425 4.765 4.340 0.001 0.000 0.238 359 L C 1.079 177.948 176.870 -0.002 0.000 1.327 359 L CA 0.051 54.893 54.840 0.003 0.000 1.094 359 L CB -0.271 41.789 42.059 0.002 0.000 1.477 359 L HN 0.229 nan 8.230 nan 0.000 0.514 360 G N -0.136 108.663 108.800 -0.001 0.000 2.611 360 G HA2 -0.457 3.503 3.960 0.001 0.000 0.301 360 G HA3 -0.457 3.503 3.960 0.001 0.000 0.301 360 G C 0.824 175.721 174.900 -0.004 0.000 1.233 360 G CA 0.760 45.858 45.100 -0.003 0.000 0.993 360 G HN 0.325 nan 8.290 nan 0.000 0.553 361 V N 0.011 119.921 119.914 -0.007 0.000 2.261 361 V HA 0.157 4.277 4.120 0.001 0.000 0.235 361 V C 0.947 177.036 176.094 -0.008 0.000 1.044 361 V CA 3.820 66.115 62.300 -0.007 0.000 1.007 361 V CB -1.957 29.860 31.823 -0.009 0.000 0.647 361 V HN 0.680 nan 8.190 nan 0.000 0.462 362 P HA -0.286 nan 4.420 nan 0.000 0.235 362 P C 0.556 177.850 177.300 -0.010 0.000 1.024 362 P CA 3.933 67.025 63.100 -0.015 0.000 1.059 362 P CB -0.690 30.998 31.700 -0.019 0.000 0.714 363 F N -5.481 114.465 119.950 -0.007 0.000 2.184 363 F HA 0.026 4.554 4.527 0.001 0.000 0.319 363 F C 0.609 176.408 175.800 -0.002 0.000 1.284 363 F CA -1.062 56.937 58.000 -0.003 0.000 0.914 363 F CB -2.207 36.792 39.000 -0.002 0.000 4.125 363 F HN 0.041 nan 8.300 nan 0.000 0.146 364 T N 1.155 115.710 114.554 0.002 0.000 2.701 364 T HA 0.487 4.837 4.350 0.001 0.000 0.303 364 T C 0.052 174.757 174.700 0.008 0.000 1.030 364 T CA 0.797 62.900 62.100 0.005 0.000 1.010 364 T CB 1.194 70.067 68.868 0.008 0.000 1.007 364 T HN 0.962 nan 8.240 nan 0.000 0.532 365 E N 0.763 120.970 120.200 0.013 0.000 2.528 365 E HA 0.269 4.619 4.350 0.001 0.000 0.277 365 E C -2.056 174.560 176.600 0.027 0.000 0.980 365 E CA -1.582 54.830 56.400 0.021 0.000 0.796 365 E CB 1.322 31.037 29.700 0.025 0.000 1.427 365 E HN 0.237 nan 8.360 nan 0.000 0.394 366 P HA -0.191 nan 4.420 nan 0.000 0.217 366 P C -0.583 176.735 177.300 0.031 0.000 1.162 366 P CA 1.557 64.671 63.100 0.024 0.000 0.901 366 P CB 0.251 31.965 31.700 0.022 0.000 0.793 367 A N -2.782 120.063 122.820 0.042 0.000 0.602 367 A HA 0.379 4.700 4.320 0.001 0.000 0.182 367 A C 0.450 178.064 177.584 0.050 0.000 0.687 367 A CA 0.091 52.160 52.037 0.054 0.000 0.539 367 A CB -0.853 18.174 19.000 0.043 0.000 0.497 367 A HN 0.178 nan 8.150 nan 0.000 0.360 368 S N -1.003 114.736 115.700 0.064 0.000 1.853 368 S HA 0.142 4.613 4.470 0.001 0.000 0.218 368 S C 1.727 176.373 174.600 0.077 0.000 0.823 368 S CA 0.965 59.197 58.200 0.053 0.000 1.614 368 S CB -1.136 62.090 63.200 0.043 0.000 1.088 368 S HN 2.039 nan 8.310 nan 0.000 0.475 369 V N 1.460 121.442 119.914 0.112 0.000 2.982 369 V HA 0.290 4.411 4.120 0.001 0.000 0.265 369 V C 1.264 177.469 176.094 0.185 0.000 1.122 369 V CA 1.808 64.221 62.300 0.189 0.000 1.143 369 V CB -0.744 31.222 31.823 0.238 0.000 0.726 369 V HN 0.433 nan 8.190 nan 0.000 0.507 370 L N 1.492 122.777 121.223 0.104 0.000 2.990 370 L HA 0.642 4.983 4.340 0.001 0.000 0.231 370 L C 1.242 178.110 176.870 -0.003 0.000 1.341 370 L CA 0.251 55.106 54.840 0.024 0.000 1.208 370 L CB -0.490 41.579 42.059 0.016 0.000 1.571 370 L HN 0.359 nan 8.230 nan 0.000 0.453 371 A N 0.000 122.827 122.820 0.011 0.000 2.254 371 A HA 0.000 4.320 4.320 0.001 0.000 0.244 371 A CA 0.000 52.041 52.037 0.006 0.000 0.836 371 A CB 0.000 19.009 19.000 0.016 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486