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 2vhw_1_C 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 0.000 176.380 176.300 0.133 0.000 1.140 1 M CA 0.000 55.404 55.300 0.174 0.000 0.988 1 M CB 0.000 32.658 32.600 0.098 0.000 1.302 2 R N 0.824 121.356 120.500 0.054 0.000 2.338 2 R HA 0.776 5.120 4.340 0.008 0.000 0.317 2 R C -1.409 174.879 176.300 -0.020 0.000 0.968 2 R CA -0.644 55.469 56.100 0.022 0.000 0.849 2 R CB 2.092 32.400 30.300 0.013 0.000 1.128 2 R HN 0.487 nan 8.270 nan 0.000 0.448 3 V N 2.317 122.207 119.914 -0.040 0.000 2.417 3 V HA 0.656 4.781 4.120 0.008 0.000 0.291 3 V C 0.386 176.421 176.094 -0.099 0.000 1.024 3 V CA -0.787 61.468 62.300 -0.076 0.000 0.861 3 V CB 1.820 33.591 31.823 -0.088 0.000 0.985 3 V HN 0.913 nan 8.190 nan 0.000 0.436 4 G N 4.120 112.840 108.800 -0.134 0.000 2.461 4 G HA2 0.757 4.722 3.960 0.008 0.000 0.323 4 G HA3 0.757 4.722 3.960 0.008 0.000 0.323 4 G C -1.300 173.460 174.900 -0.235 0.000 1.229 4 G CA -0.489 44.504 45.100 -0.179 0.000 0.941 4 G HN 0.547 nan 8.290 nan 0.000 0.477 5 I N 3.721 124.149 120.570 -0.236 0.000 2.493 5 I HA 0.333 4.507 4.170 0.008 0.000 0.279 5 I C -2.217 173.774 176.117 -0.209 0.000 1.045 5 I CA -1.906 59.253 61.300 -0.236 0.000 1.106 5 I CB 2.641 40.497 38.000 -0.240 0.000 1.216 5 I HN 0.265 nan 8.210 nan 0.000 0.459 6 P HA 0.296 nan 4.420 nan 0.000 0.280 6 P C -0.399 176.896 177.300 -0.009 0.000 1.272 6 P CA -0.449 62.592 63.100 -0.098 0.000 0.819 6 P CB 0.692 32.333 31.700 -0.098 0.000 1.122 7 T N 1.697 116.283 114.554 0.054 0.000 2.916 7 T HA 0.070 4.425 4.350 0.008 0.000 0.303 7 T C 0.419 175.183 174.700 0.107 0.000 1.025 7 T CA -0.045 62.107 62.100 0.087 0.000 1.142 7 T CB -0.121 68.806 68.868 0.099 0.000 0.947 7 T HN 0.311 nan 8.240 nan 0.000 0.544 8 E N 2.201 122.466 120.200 0.108 0.000 2.392 8 E HA 0.102 4.457 4.350 0.008 0.000 0.264 8 E C 1.153 177.815 176.600 0.104 0.000 1.024 8 E CA 0.109 56.574 56.400 0.108 0.000 0.903 8 E CB 0.948 30.708 29.700 0.100 0.000 0.963 8 E HN 0.841 nan 8.360 nan 0.000 0.432 9 T N -0.889 113.721 114.554 0.093 0.000 3.003 9 T HA 0.132 4.487 4.350 0.008 0.000 0.261 9 T C 0.736 175.460 174.700 0.041 0.000 1.003 9 T CA -0.311 61.832 62.100 0.072 0.000 0.917 9 T CB 0.527 69.438 68.868 0.072 0.000 1.084 9 T HN 0.130 nan 8.240 nan 0.000 0.522 10 K N 2.217 122.637 120.400 0.033 0.000 2.355 10 K HA 0.219 4.544 4.320 0.008 0.000 0.270 10 K C 0.022 176.605 176.600 -0.029 0.000 1.003 10 K CA -0.404 55.887 56.287 0.006 0.000 0.957 10 K CB 0.319 32.828 32.500 0.016 0.000 0.939 10 K HN 0.135 nan 8.250 nan 0.000 0.482 11 N N 2.390 121.071 118.700 -0.031 0.000 2.411 11 N HA -0.089 4.656 4.740 0.008 0.000 0.261 11 N C -0.711 174.726 175.510 -0.123 0.000 1.248 11 N CA 0.810 53.833 53.050 -0.045 0.000 0.885 11 N CB 0.033 38.511 38.487 -0.016 0.000 1.062 11 N HN 0.658 nan 8.380 nan 0.000 0.471 12 N N -0.133 118.428 118.700 -0.233 0.000 2.714 12 N HA -0.258 4.486 4.740 0.008 0.000 0.250 12 N C -1.416 173.525 175.510 -0.947 0.000 1.117 12 N CA 0.865 53.516 53.050 -0.665 0.000 0.719 12 N CB -0.752 37.556 38.487 -0.299 0.000 1.081 12 N HN 0.640 nan 8.380 nan 0.000 0.557 13 E N -0.104 119.754 120.200 -0.571 0.000 2.081 13 E HA 0.329 4.684 4.350 0.008 0.000 0.281 13 E C -0.122 176.333 176.600 -0.241 0.000 0.986 13 E CA -0.117 56.075 56.400 -0.347 0.000 0.796 13 E CB -0.011 29.636 29.700 -0.089 0.000 1.085 13 E HN 0.339 nan 8.360 nan 0.000 0.398 14 F N 2.550 122.529 119.950 0.047 0.000 2.706 14 F HA 0.318 4.850 4.527 0.008 0.000 0.308 14 F C 1.135 176.973 175.800 0.063 0.000 1.095 14 F CA -0.680 57.344 58.000 0.040 0.000 1.244 14 F CB 0.498 39.503 39.000 0.007 0.000 1.063 14 F HN 0.100 nan 8.300 nan 0.000 0.582 15 R N 0.636 121.263 120.500 0.212 0.000 2.726 15 R HA 0.431 4.776 4.340 0.008 0.000 0.272 15 R C -0.646 175.749 176.300 0.158 0.000 1.097 15 R CA -0.234 55.972 56.100 0.176 0.000 1.198 15 R CB 1.319 31.713 30.300 0.156 0.000 1.114 15 R HN -0.049 nan 8.270 nan 0.000 0.550 16 V N -0.252 119.747 119.914 0.141 0.000 3.049 16 V HA 0.482 4.607 4.120 0.008 0.000 0.309 16 V C -0.383 175.760 176.094 0.082 0.000 1.148 16 V CA -0.360 62.014 62.300 0.124 0.000 0.990 16 V CB 2.119 34.053 31.823 0.186 0.000 1.039 16 V HN 0.872 nan 8.190 nan 0.000 0.430 17 A N 5.603 128.450 122.820 0.044 0.000 2.278 17 A HA 0.578 4.902 4.320 0.008 0.000 0.212 17 A C 0.289 177.860 177.584 -0.022 0.000 1.213 17 A CA 0.455 52.501 52.037 0.016 0.000 0.840 17 A CB -0.478 18.527 19.000 0.009 0.000 0.866 17 A HN 0.849 nan 8.150 nan 0.000 0.489 18 I N -1.263 119.302 120.570 -0.009 0.000 2.908 18 I HA 0.358 4.532 4.170 0.008 0.000 0.300 18 I C -0.460 175.712 176.117 0.092 0.000 1.385 18 I CA -0.405 60.889 61.300 -0.011 0.000 1.004 18 I CB 2.380 40.344 38.000 -0.060 0.000 1.309 18 I HN 0.168 nan 8.210 nan 0.000 0.449 19 T N 1.355 115.921 114.554 0.020 0.000 2.940 19 T HA 0.561 4.916 4.350 0.008 0.000 0.288 19 T C -2.427 172.373 174.700 0.167 0.000 1.045 19 T CA -1.811 60.279 62.100 -0.018 0.000 1.018 19 T CB 1.850 70.388 68.868 -0.551 0.000 1.151 19 T HN 0.279 nan 8.240 nan 0.000 0.529 20 P HA -0.054 nan 4.420 nan 0.000 0.216 20 P C 1.646 179.004 177.300 0.096 0.000 1.150 20 P CA 1.632 64.822 63.100 0.150 0.000 0.843 20 P CB -0.313 31.413 31.700 0.042 0.000 0.787 21 A N -0.171 122.683 122.820 0.057 0.000 1.908 21 A HA -0.130 4.195 4.320 0.008 0.000 0.218 21 A C 2.502 180.109 177.584 0.039 0.000 1.181 21 A CA 2.201 54.268 52.037 0.049 0.000 0.627 21 A CB -1.880 17.151 19.000 0.052 0.000 0.818 21 A HN 0.293 nan 8.150 nan 0.000 0.445 22 G N -0.780 108.035 108.800 0.026 0.000 2.408 22 G HA2 -0.058 3.907 3.960 0.008 0.000 0.217 22 G HA3 -0.058 3.907 3.960 0.008 0.000 0.217 22 G C 1.504 176.422 174.900 0.031 0.000 1.150 22 G CA 1.133 46.245 45.100 0.020 0.000 0.776 22 G HN 0.315 nan 8.290 nan 0.000 0.542 23 V N 1.639 121.587 119.914 0.056 0.000 2.287 23 V HA -0.172 3.952 4.120 0.008 0.000 0.248 23 V C 3.341 179.467 176.094 0.055 0.000 1.053 23 V CA 2.138 64.470 62.300 0.053 0.000 1.027 23 V CB -0.917 30.972 31.823 0.109 0.000 0.646 23 V HN 0.468 nan 8.190 nan 0.000 0.447 24 A N -0.302 122.555 122.820 0.062 0.000 1.902 24 A HA -0.248 4.077 4.320 0.008 0.000 0.217 24 A C 2.196 179.806 177.584 0.043 0.000 1.181 24 A CA 2.047 54.115 52.037 0.050 0.000 0.623 24 A CB -0.504 18.526 19.000 0.049 0.000 0.818 24 A HN 0.534 nan 8.150 nan 0.000 0.443 25 E N 0.181 120.405 120.200 0.041 0.000 2.072 25 E HA -0.087 4.268 4.350 0.008 0.000 0.191 25 E C 1.853 178.489 176.600 0.059 0.000 0.985 25 E CA 1.050 57.474 56.400 0.041 0.000 0.801 25 E CB -0.422 29.298 29.700 0.033 0.000 0.750 25 E HN 0.591 nan 8.360 nan 0.000 0.452 26 L N -0.152 121.110 121.223 0.065 0.000 2.046 26 L HA -0.190 4.155 4.340 0.008 0.000 0.208 26 L C 2.426 179.377 176.870 0.135 0.000 1.077 26 L CA 1.760 56.670 54.840 0.117 0.000 0.747 26 L CB -0.628 41.466 42.059 0.058 0.000 0.896 26 L HN 0.184 nan 8.230 nan 0.000 0.432 27 T N -1.140 113.457 114.554 0.072 0.000 2.777 27 T HA -0.211 4.143 4.350 0.008 0.000 0.266 27 T C 2.010 176.721 174.700 0.019 0.000 1.040 27 T CA 1.043 63.169 62.100 0.044 0.000 1.141 27 T CB -0.208 68.681 68.868 0.035 0.000 0.868 27 T HN 0.230 nan 8.240 nan 0.000 0.444 28 R N 0.950 121.464 120.500 0.023 0.000 2.159 28 R HA -0.026 4.319 4.340 0.008 0.000 0.237 28 R C 1.901 178.193 176.300 -0.013 0.000 1.131 28 R CA 1.170 57.274 56.100 0.007 0.000 0.982 28 R CB -0.001 30.307 30.300 0.014 0.000 0.868 28 R HN 0.301 nan 8.270 nan 0.000 0.453 29 R N -1.182 119.315 120.500 -0.006 0.000 2.334 29 R HA 0.098 4.443 4.340 0.008 0.000 0.220 29 R C 0.829 176.982 176.300 -0.245 0.000 0.917 29 R CA 0.538 56.600 56.100 -0.063 0.000 1.073 29 R CB 0.726 31.053 30.300 0.044 0.000 1.056 29 R HN 0.469 nan 8.270 nan 0.000 0.506 30 G N 0.793 109.485 108.800 -0.181 0.000 2.175 30 G HA2 -0.276 3.688 3.960 0.008 0.000 0.244 30 G HA3 -0.276 3.688 3.960 0.008 0.000 0.244 30 G C -0.175 174.575 174.900 -0.250 0.000 0.982 30 G CA -0.051 44.920 45.100 -0.215 0.000 0.641 30 G HN 0.475 nan 8.290 nan 0.000 0.527 31 H N 0.810 119.865 119.070 -0.026 0.000 2.607 31 H HA 0.566 5.126 4.556 0.008 0.000 0.367 31 H C 0.372 175.687 175.328 -0.021 0.000 1.181 31 H CA 0.150 56.183 56.048 -0.025 0.000 1.402 31 H CB 0.710 30.455 29.762 -0.029 0.000 1.474 31 H HN 0.397 nan 8.280 nan 0.000 0.596 32 E N 1.200 121.466 120.200 0.109 0.000 2.197 32 E HA 0.318 4.673 4.350 0.008 0.000 0.281 32 E C -0.932 175.685 176.600 0.028 0.000 0.995 32 E CA -0.690 55.738 56.400 0.047 0.000 0.808 32 E CB 1.859 31.575 29.700 0.027 0.000 1.093 32 E HN 0.187 nan 8.360 nan 0.000 0.394 33 V N 4.908 124.823 119.914 0.001 0.000 2.384 33 V HA 0.305 4.429 4.120 0.008 0.000 0.287 33 V C -0.266 175.788 176.094 -0.065 0.000 1.020 33 V CA -0.736 61.540 62.300 -0.041 0.000 0.850 33 V CB 0.705 32.498 31.823 -0.050 0.000 0.987 33 V HN 0.492 nan 8.190 nan 0.000 0.436 34 L N 6.335 127.507 121.223 -0.086 0.000 2.296 34 L HA 0.695 5.039 4.340 0.008 0.000 0.286 34 L C -0.666 176.115 176.870 -0.148 0.000 1.023 34 L CA -0.381 54.404 54.840 -0.091 0.000 0.812 34 L CB 1.441 43.462 42.059 -0.063 0.000 1.223 34 L HN 0.451 nan 8.230 nan 0.000 0.421 35 I N 2.472 122.947 120.570 -0.158 0.000 2.533 35 I HA 0.241 4.415 4.170 0.008 0.000 0.290 35 I C -0.133 175.918 176.117 -0.110 0.000 1.056 35 I CA -0.514 60.654 61.300 -0.220 0.000 1.057 35 I CB 2.404 40.133 38.000 -0.452 0.000 1.240 35 I HN 0.673 nan 8.210 nan 0.000 0.423 36 Q N 4.302 124.055 119.800 -0.078 0.000 2.311 36 Q HA 0.343 4.688 4.340 0.008 0.000 0.272 36 Q C 0.012 176.027 176.000 0.024 0.000 1.012 36 Q CA -0.455 55.343 55.803 -0.008 0.000 0.891 36 Q CB 1.111 29.861 28.738 0.019 0.000 1.201 36 Q HN 0.772 nan 8.270 nan 0.000 0.391 37 A N 3.247 126.093 122.820 0.043 0.000 2.548 37 A HA 0.377 4.701 4.320 0.008 0.000 0.247 37 A C 1.151 178.784 177.584 0.080 0.000 1.067 37 A CA 0.720 52.797 52.037 0.067 0.000 0.757 37 A CB -0.602 18.431 19.000 0.055 0.000 0.996 37 A HN 1.288 nan 8.150 nan 0.000 0.504 38 G N 0.995 109.860 108.800 0.108 0.000 2.175 38 G HA2 -0.016 3.949 3.960 0.008 0.000 0.244 38 G HA3 -0.016 3.949 3.960 0.008 0.000 0.244 38 G C 1.196 176.176 174.900 0.134 0.000 0.982 38 G CA 1.000 46.163 45.100 0.106 0.000 0.641 38 G HN 1.967 nan 8.290 nan 0.000 0.527 39 A N 0.251 123.165 122.820 0.156 0.000 1.940 39 A HA 0.323 4.648 4.320 0.008 0.000 0.219 39 A C 2.550 180.277 177.584 0.238 0.000 1.176 39 A CA 2.375 54.508 52.037 0.159 0.000 0.631 39 A CB -0.626 18.419 19.000 0.076 0.000 0.814 39 A HN 1.635 nan 8.150 nan 0.000 0.446 40 G N -1.331 107.688 108.800 0.365 0.000 3.088 40 G HA2 0.158 4.123 3.960 0.008 0.000 0.217 40 G HA3 0.158 4.123 3.960 0.008 0.000 0.217 40 G C 1.105 176.070 174.900 0.109 0.000 1.159 40 G CA 0.509 45.782 45.100 0.289 0.000 0.760 40 G HN 0.617 nan 8.290 nan 0.000 0.550 41 E N 0.556 120.813 120.200 0.096 0.000 2.077 41 E HA -0.081 4.274 4.350 0.008 0.000 0.193 41 E C 2.669 179.272 176.600 0.006 0.000 0.989 41 E CA 0.767 57.187 56.400 0.033 0.000 0.800 41 E CB -0.160 29.558 29.700 0.029 0.000 0.746 41 E HN 0.362 nan 8.360 nan 0.000 0.452 42 G N 0.397 109.220 108.800 0.039 0.000 2.462 42 G HA2 -0.224 3.740 3.960 0.008 0.000 0.220 42 G HA3 -0.224 3.740 3.960 0.008 0.000 0.220 42 G C 1.430 176.349 174.900 0.032 0.000 1.121 42 G CA 0.725 45.825 45.100 0.000 0.000 0.758 42 G HN 0.131 nan 8.290 nan 0.000 0.559 43 S N 0.065 115.814 115.700 0.081 0.000 2.582 43 S HA 0.493 4.968 4.470 0.008 0.000 0.234 43 S C 1.314 175.951 174.600 0.062 0.000 0.961 43 S CA 0.490 58.750 58.200 0.100 0.000 0.953 43 S CB 0.235 63.526 63.200 0.152 0.000 0.800 43 S HN 1.241 nan 8.310 nan 0.000 0.471 44 A N 1.019 123.842 122.820 0.006 0.000 2.832 44 A HA -0.201 4.124 4.320 0.008 0.000 0.280 44 A C 0.153 177.714 177.584 -0.040 0.000 1.464 44 A CA 0.647 52.670 52.037 -0.023 0.000 0.804 44 A CB -2.313 16.670 19.000 -0.029 0.000 1.020 44 A HN 0.548 nan 8.150 nan 0.000 0.563 45 I N 1.583 122.108 120.570 -0.075 0.000 2.330 45 I HA 0.361 4.535 4.170 0.008 0.000 0.289 45 I C 1.023 176.998 176.117 -0.237 0.000 1.001 45 I CA 0.149 61.308 61.300 -0.235 0.000 1.193 45 I CB 1.692 39.398 38.000 -0.490 0.000 1.345 45 I HN 0.496 nan 8.210 nan 0.000 0.461 46 T N 0.149 114.588 114.554 -0.191 0.000 2.849 46 T HA 0.152 4.507 4.350 0.008 0.000 0.284 46 T C 0.820 175.481 174.700 -0.066 0.000 1.004 46 T CA -0.591 61.455 62.100 -0.091 0.000 1.021 46 T CB 1.311 70.148 68.868 -0.052 0.000 1.013 46 T HN 0.449 nan 8.240 nan 0.000 0.527 47 D N 1.245 121.677 120.400 0.053 0.000 2.149 47 D HA -0.072 4.573 4.640 0.008 0.000 0.198 47 D C 2.288 178.653 176.300 0.108 0.000 0.990 47 D CA 1.768 55.852 54.000 0.141 0.000 0.839 47 D CB -0.729 40.136 40.800 0.110 0.000 0.948 47 D HN 0.767 nan 8.370 nan 0.000 0.460 48 A N 0.917 123.764 122.820 0.044 0.000 1.930 48 A HA -0.172 4.153 4.320 0.008 0.000 0.217 48 A C 1.797 179.393 177.584 0.020 0.000 1.175 48 A CA 1.517 53.574 52.037 0.033 0.000 0.627 48 A CB -0.282 18.726 19.000 0.013 0.000 0.815 48 A HN 0.036 nan 8.150 nan 0.000 0.443 49 D N -0.595 119.782 120.400 -0.038 0.000 2.097 49 D HA -0.130 4.514 4.640 0.008 0.000 0.195 49 D C 1.692 177.974 176.300 -0.030 0.000 0.989 49 D CA 1.138 55.087 54.000 -0.086 0.000 0.827 49 D CB -0.474 40.203 40.800 -0.204 0.000 0.966 49 D HN 0.591 nan 8.370 nan 0.000 0.456 50 F N 1.046 121.006 119.950 0.017 0.000 2.134 50 F HA -0.139 4.393 4.527 0.008 0.000 0.299 50 F C 2.562 178.367 175.800 0.009 0.000 1.097 50 F CA 0.757 58.762 58.000 0.009 0.000 1.264 50 F CB 0.059 39.063 39.000 0.006 0.000 1.001 50 F HN -0.131 nan 8.300 nan 0.000 0.479 51 K N 0.702 121.225 120.400 0.204 0.000 2.026 51 K HA -0.158 4.167 4.320 0.008 0.000 0.208 51 K C 2.186 178.836 176.600 0.084 0.000 1.048 51 K CA 1.143 57.500 56.287 0.117 0.000 0.929 51 K CB -0.289 32.262 32.500 0.085 0.000 0.713 51 K HN 0.180 nan 8.250 nan 0.000 0.439 52 A N 0.779 123.642 122.820 0.071 0.000 2.024 52 A HA -0.110 4.214 4.320 0.008 0.000 0.220 52 A C 2.161 179.779 177.584 0.057 0.000 1.164 52 A CA 1.842 53.909 52.037 0.050 0.000 0.643 52 A CB -0.598 18.422 19.000 0.034 0.000 0.806 52 A HN 0.480 nan 8.150 nan 0.000 0.451 53 A N -2.305 120.565 122.820 0.083 0.000 2.123 53 A HA 0.411 4.736 4.320 0.008 0.000 0.214 53 A C 1.729 179.357 177.584 0.073 0.000 1.152 53 A CA 1.435 53.523 52.037 0.085 0.000 0.728 53 A CB -0.445 18.631 19.000 0.126 0.000 0.814 53 A HN 1.750 nan 8.150 nan 0.000 0.464 54 G N -2.700 106.142 108.800 0.070 0.000 2.227 54 G HA2 0.251 4.216 3.960 0.008 0.000 0.168 54 G HA3 0.251 4.216 3.960 0.008 0.000 0.168 54 G C 0.271 175.194 174.900 0.040 0.000 1.006 54 G CA 0.012 45.140 45.100 0.048 0.000 0.684 54 G HN 1.325 nan 8.290 nan 0.000 0.489 55 A N 0.275 123.125 122.820 0.051 0.000 2.354 55 A HA 0.696 5.021 4.320 0.008 0.000 0.269 55 A C 0.473 178.065 177.584 0.014 0.000 1.109 55 A CA 0.249 52.292 52.037 0.011 0.000 0.800 55 A CB 0.647 19.630 19.000 -0.029 0.000 1.045 55 A HN 0.556 nan 8.150 nan 0.000 0.489 56 Q N 1.935 121.731 119.800 -0.006 0.000 2.294 56 Q HA 0.459 4.804 4.340 0.008 0.000 0.257 56 Q C -1.470 174.523 176.000 -0.011 0.000 0.955 56 Q CA -0.254 55.549 55.803 -0.000 0.000 0.936 56 Q CB 0.416 29.153 28.738 -0.001 0.000 1.188 56 Q HN 0.685 nan 8.270 nan 0.000 0.420 57 L N 5.060 126.289 121.223 0.010 0.000 2.265 57 L HA 0.364 4.709 4.340 0.008 0.000 0.288 57 L C -0.192 176.686 176.870 0.013 0.000 1.058 57 L CA -0.583 54.264 54.840 0.011 0.000 0.809 57 L CB 1.356 43.442 42.059 0.045 0.000 1.179 57 L HN 0.485 nan 8.230 nan 0.000 0.429 58 V N 0.547 120.465 119.914 0.006 0.000 2.667 58 V HA 0.682 4.807 4.120 0.008 0.000 0.308 58 V C 0.849 176.958 176.094 0.026 0.000 1.048 58 V CA -0.094 62.216 62.300 0.015 0.000 0.928 58 V CB 1.603 33.433 31.823 0.012 0.000 1.004 58 V HN 0.741 nan 8.190 nan 0.000 0.444 59 G N 2.841 111.659 108.800 0.031 0.000 2.464 59 G HA2 0.177 4.141 3.960 0.008 0.000 0.217 59 G HA3 0.177 4.141 3.960 0.008 0.000 0.217 59 G C 0.655 175.581 174.900 0.043 0.000 1.138 59 G CA 0.955 46.076 45.100 0.036 0.000 0.793 59 G HN 1.229 nan 8.290 nan 0.000 0.539 60 T N -3.659 110.924 114.554 0.048 0.000 2.908 60 T HA 0.678 5.033 4.350 0.008 0.000 0.290 60 T C 1.213 175.967 174.700 0.090 0.000 1.034 60 T CA 0.109 62.247 62.100 0.063 0.000 1.010 60 T CB 2.082 70.983 68.868 0.056 0.000 1.068 60 T HN 0.134 nan 8.240 nan 0.000 0.481 61 A N 1.352 124.245 122.820 0.121 0.000 1.902 61 A HA -0.041 4.283 4.320 0.008 0.000 0.217 61 A C 1.924 179.681 177.584 0.288 0.000 1.181 61 A CA 1.563 53.730 52.037 0.216 0.000 0.623 61 A CB -0.986 18.159 19.000 0.241 0.000 0.818 61 A HN 0.893 nan 8.150 nan 0.000 0.443 62 D N -0.795 119.708 120.400 0.171 0.000 2.133 62 D HA -0.207 4.438 4.640 0.008 0.000 0.195 62 D C 2.037 178.433 176.300 0.161 0.000 0.997 62 D CA 1.731 55.817 54.000 0.143 0.000 0.840 62 D CB -0.336 40.503 40.800 0.065 0.000 0.947 62 D HN 0.739 nan 8.370 nan 0.000 0.452 63 Q N 0.364 120.236 119.800 0.119 0.000 2.079 63 Q HA -0.107 4.238 4.340 0.008 0.000 0.200 63 Q C 2.103 178.158 176.000 0.092 0.000 0.974 63 Q CA 0.976 56.833 55.803 0.090 0.000 0.840 63 Q CB 0.164 28.937 28.738 0.058 0.000 0.898 63 Q HN 0.074 nan 8.270 nan 0.000 0.430 64 V N -0.137 119.831 119.914 0.091 0.000 2.261 64 V HA -0.269 3.856 4.120 0.008 0.000 0.246 64 V C 1.772 177.875 176.094 0.015 0.000 1.047 64 V CA 2.087 64.394 62.300 0.011 0.000 1.015 64 V CB -0.843 30.946 31.823 -0.057 0.000 0.642 64 V HN 0.523 nan 8.190 nan 0.000 0.446 65 W N 0.130 121.432 121.300 0.004 0.000 2.338 65 W HA -0.129 4.535 4.660 0.007 0.000 0.304 65 W C 2.647 179.172 176.519 0.010 0.000 1.212 65 W CA 1.719 59.069 57.345 0.007 0.000 1.264 65 W CB -0.687 28.780 29.460 0.012 0.000 1.142 65 W HN 0.201 nan 8.180 nan 0.000 0.512 66 A N -0.142 122.819 122.820 0.236 0.000 1.898 66 A HA -0.171 4.154 4.320 0.008 0.000 0.216 66 A C 1.537 179.178 177.584 0.096 0.000 1.181 66 A CA 2.017 54.140 52.037 0.144 0.000 0.620 66 A CB -0.618 18.445 19.000 0.106 0.000 0.819 66 A HN 0.149 nan 8.150 nan 0.000 0.442 67 D N -0.362 120.081 120.400 0.071 0.000 2.354 67 D HA 0.281 4.925 4.640 0.008 0.000 0.209 67 D C 0.732 177.046 176.300 0.023 0.000 1.015 67 D CA 0.753 54.778 54.000 0.042 0.000 0.867 67 D CB -0.080 40.738 40.800 0.030 0.000 0.933 67 D HN 0.379 nan 8.370 nan 0.000 0.520 68 A N 1.125 123.949 122.820 0.007 0.000 2.409 68 A HA 0.118 4.443 4.320 0.008 0.000 0.267 68 A C 0.836 178.417 177.584 -0.006 0.000 1.127 68 A CA -0.226 51.794 52.037 -0.029 0.000 0.795 68 A CB 0.547 19.485 19.000 -0.102 0.000 1.061 68 A HN -0.126 nan 8.150 nan 0.000 0.502 69 D N 1.224 121.621 120.400 -0.005 0.000 2.213 69 D HA 0.028 4.672 4.640 0.008 0.000 0.205 69 D C 0.287 176.583 176.300 -0.007 0.000 0.961 69 D CA 0.997 55.002 54.000 0.010 0.000 0.853 69 D CB 0.225 41.039 40.800 0.023 0.000 0.967 69 D HN 0.433 nan 8.370 nan 0.000 0.496 70 L N 1.400 122.601 121.223 -0.036 0.000 2.349 70 L HA 0.395 4.739 4.340 0.008 0.000 0.278 70 L C -1.480 175.340 176.870 -0.083 0.000 0.996 70 L CA -0.664 54.149 54.840 -0.046 0.000 0.825 70 L CB 2.115 44.146 42.059 -0.047 0.000 1.243 70 L HN -0.150 nan 8.230 nan 0.000 0.412 71 L N 5.960 127.119 121.223 -0.108 0.000 2.294 71 L HA 0.488 4.833 4.340 0.008 0.000 0.283 71 L C -0.990 175.774 176.870 -0.176 0.000 1.015 71 L CA -0.211 54.490 54.840 -0.232 0.000 0.831 71 L CB 1.202 43.014 42.059 -0.412 0.000 1.217 71 L HN 0.532 nan 8.230 nan 0.000 0.420 72 L N 5.625 126.755 121.223 -0.154 0.000 2.275 72 L HA 0.536 4.881 4.340 0.008 0.000 0.288 72 L C -0.095 176.692 176.870 -0.139 0.000 1.046 72 L CA -0.416 54.378 54.840 -0.076 0.000 0.805 72 L CB 1.148 43.194 42.059 -0.020 0.000 1.193 72 L HN 0.616 nan 8.230 nan 0.000 0.426 73 K N 1.422 121.741 120.400 -0.135 0.000 2.439 73 K HA 0.501 4.826 4.320 0.008 0.000 0.260 73 K C 0.111 176.691 176.600 -0.034 0.000 1.032 73 K CA -0.818 55.413 56.287 -0.093 0.000 0.882 73 K CB 2.659 35.105 32.500 -0.090 0.000 1.420 73 K HN 0.193 nan 8.250 nan 0.000 0.455 74 V N 0.281 120.232 119.914 0.063 0.000 2.521 74 V HA 0.082 4.207 4.120 0.008 0.000 0.239 74 V C 0.383 176.613 176.094 0.226 0.000 1.053 74 V CA 0.888 63.305 62.300 0.196 0.000 1.073 74 V CB 0.012 31.958 31.823 0.205 0.000 0.746 74 V HN 0.509 nan 8.190 nan 0.000 0.476 75 K N 1.446 121.939 120.400 0.154 0.000 2.132 75 K HA 0.328 4.652 4.320 0.008 0.000 0.241 75 K C 0.128 176.795 176.600 0.112 0.000 1.000 75 K CA -0.561 55.822 56.287 0.159 0.000 0.911 75 K CB 0.613 33.189 32.500 0.126 0.000 1.093 75 K HN 0.403 nan 8.250 nan 0.000 0.460 76 E N 1.648 121.924 120.200 0.126 0.000 2.404 76 E HA 0.126 4.480 4.350 0.008 0.000 0.261 76 E C -2.316 174.377 176.600 0.154 0.000 1.074 76 E CA -1.559 54.910 56.400 0.116 0.000 0.917 76 E CB -0.366 29.408 29.700 0.124 0.000 0.965 76 E HN 0.117 nan 8.360 nan 0.000 0.433 77 P HA 0.088 nan 4.420 nan 0.000 0.266 77 P C -0.254 177.183 177.300 0.228 0.000 1.195 77 P CA 0.202 63.447 63.100 0.241 0.000 0.768 77 P CB 0.300 32.164 31.700 0.273 0.000 0.838 78 I N -0.876 119.743 120.570 0.082 0.000 3.062 78 I HA 0.643 4.817 4.170 0.008 0.000 0.316 78 I C 1.361 177.169 176.117 -0.515 0.000 1.041 78 I CA -1.126 60.121 61.300 -0.088 0.000 1.069 78 I CB 1.026 38.988 38.000 -0.064 0.000 1.300 78 I HN 0.225 nan 8.210 nan 0.000 0.518 79 A N 2.268 124.648 122.820 -0.733 0.000 1.927 79 A HA -0.197 4.128 4.320 0.008 0.000 0.220 79 A C 2.213 179.385 177.584 -0.687 0.000 1.185 79 A CA 2.573 53.948 52.037 -1.104 0.000 0.639 79 A CB -1.319 17.355 19.000 -0.544 0.000 0.820 79 A HN 1.044 nan 8.150 nan 0.000 0.451 80 A N -0.911 121.687 122.820 -0.369 0.000 2.168 80 A HA -0.010 4.315 4.320 0.008 0.000 0.215 80 A C 1.685 179.134 177.584 -0.225 0.000 1.152 80 A CA 1.278 53.177 52.037 -0.229 0.000 0.716 80 A CB -0.329 18.585 19.000 -0.143 0.000 0.794 80 A HN 0.679 nan 8.150 nan 0.000 0.465 81 E N -1.562 118.482 120.200 -0.260 0.000 2.472 81 E HA 0.013 4.367 4.350 0.008 0.000 0.196 81 E C 0.885 177.340 176.600 -0.242 0.000 1.033 81 E CA -0.159 56.056 56.400 -0.308 0.000 0.886 81 E CB -0.032 29.531 29.700 -0.228 0.000 0.944 81 E HN 0.656 nan 8.360 nan 0.000 0.492 82 Y N 0.875 121.037 120.300 -0.230 0.000 2.165 82 Y HA -0.105 4.450 4.550 0.009 0.000 0.286 82 Y C 2.593 178.370 175.900 -0.205 0.000 1.155 82 Y CA 1.286 59.274 58.100 -0.186 0.000 1.164 82 Y CB -1.203 37.192 38.460 -0.109 0.000 0.978 82 Y HN 0.097 nan 8.280 nan 0.000 0.513 83 G N -0.355 108.428 108.800 -0.027 0.000 2.586 83 G HA2 -0.188 3.777 3.960 0.008 0.000 0.215 83 G HA3 -0.188 3.777 3.960 0.008 0.000 0.215 83 G C 1.777 176.583 174.900 -0.158 0.000 1.128 83 G CA 0.275 45.328 45.100 -0.078 0.000 0.774 83 G HN 0.325 nan 8.290 nan 0.000 0.543 84 R N -0.723 119.580 120.500 -0.328 0.000 2.223 84 R HA 0.214 4.559 4.340 0.008 0.000 0.198 84 R C 0.498 176.618 176.300 -0.299 0.000 0.984 84 R CA -0.289 55.527 56.100 -0.473 0.000 1.018 84 R CB -0.093 29.520 30.300 -1.144 0.000 0.945 84 R HN 0.293 nan 8.270 nan 0.000 0.479 85 L N 2.829 123.902 121.223 -0.250 0.000 2.485 85 L HA 0.030 4.374 4.340 0.008 0.000 0.275 85 L C 0.374 177.271 176.870 0.044 0.000 1.207 85 L CA 0.481 55.312 54.840 -0.016 0.000 0.855 85 L CB 0.117 42.159 42.059 -0.029 0.000 1.114 85 L HN 0.158 nan 8.230 nan 0.000 0.485 86 R N 1.455 122.020 120.500 0.108 0.000 2.626 86 R HA 0.372 4.717 4.340 0.008 0.000 0.274 86 R C -0.722 175.635 176.300 0.095 0.000 1.031 86 R CA -0.979 55.182 56.100 0.102 0.000 0.898 86 R CB 1.049 31.422 30.300 0.121 0.000 1.222 86 R HN 0.515 nan 8.270 nan 0.000 0.455 87 H N 1.410 120.484 119.070 0.006 0.000 2.972 87 H HA 0.099 4.659 4.556 0.007 0.000 0.343 87 H C 0.982 176.326 175.328 0.026 0.000 1.054 87 H CA 2.813 58.856 56.048 -0.008 0.000 1.412 87 H CB 0.928 30.677 29.762 -0.022 0.000 1.385 87 H HN 0.983 nan 8.280 nan 0.000 0.600 88 G N 3.500 112.040 108.800 -0.434 0.000 2.159 88 G HA2 -0.262 3.702 3.960 0.008 0.000 0.256 88 G HA3 -0.262 3.702 3.960 0.008 0.000 0.256 88 G C 0.214 175.097 174.900 -0.029 0.000 0.977 88 G CA 0.560 45.565 45.100 -0.158 0.000 0.652 88 G HN 0.809 nan 8.290 nan 0.000 0.531 89 Q N -0.304 119.473 119.800 -0.039 0.000 2.342 89 Q HA 0.715 5.060 4.340 0.008 0.000 0.267 89 Q C -0.378 175.592 176.000 -0.050 0.000 1.038 89 Q CA -1.152 54.648 55.803 -0.004 0.000 0.832 89 Q CB 1.160 29.925 28.738 0.045 0.000 1.323 89 Q HN 0.340 nan 8.270 nan 0.000 0.448 90 I N 3.974 124.518 120.570 -0.044 0.000 2.315 90 I HA 0.222 4.397 4.170 0.008 0.000 0.291 90 I C -0.668 175.414 176.117 -0.059 0.000 1.006 90 I CA -0.711 60.535 61.300 -0.090 0.000 1.265 90 I CB 1.156 39.118 38.000 -0.064 0.000 1.387 90 I HN 0.498 nan 8.210 nan 0.000 0.475 91 L N 7.899 129.089 121.223 -0.056 0.000 2.275 91 L HA 0.540 4.885 4.340 0.008 0.000 0.288 91 L C -1.382 175.502 176.870 0.023 0.000 1.046 91 L CA 0.034 54.858 54.840 -0.025 0.000 0.805 91 L CB 0.905 42.973 42.059 0.015 0.000 1.193 91 L HN 0.395 nan 8.230 nan 0.000 0.426 92 F N 5.004 124.828 119.950 -0.210 0.000 2.577 92 F HA 0.722 5.253 4.527 0.007 0.000 0.344 92 F C -0.394 175.043 175.800 -0.604 0.000 1.145 92 F CA -0.232 57.601 58.000 -0.278 0.000 0.996 92 F CB 1.287 40.238 39.000 -0.081 0.000 1.248 92 F HN 0.652 nan 8.300 nan 0.000 0.447 93 T N 4.714 118.625 114.554 -1.072 0.000 2.733 93 T HA 0.424 4.779 4.350 0.008 0.000 0.312 93 T C -1.389 172.561 174.700 -1.249 0.000 1.590 93 T CA -0.509 60.747 62.100 -1.407 0.000 1.005 93 T CB 0.446 69.022 68.868 -0.488 0.000 1.528 93 T HN 0.156 nan 8.240 nan 0.000 0.496 94 F N 2.606 122.160 119.950 -0.660 0.000 2.504 94 F HA 0.344 4.875 4.527 0.007 0.000 0.369 94 F C 1.326 176.943 175.800 -0.306 0.000 1.082 94 F CA -0.015 57.771 58.000 -0.356 0.000 1.216 94 F CB 0.573 39.507 39.000 -0.111 0.000 1.108 94 F HN 0.365 nan 8.300 nan 0.000 0.554 95 L N 1.520 122.637 121.223 -0.176 0.000 2.515 95 L HA 0.134 4.478 4.340 0.008 0.000 0.202 95 L C 0.091 176.960 176.870 -0.003 0.000 1.056 95 L CA -0.179 54.612 54.840 -0.081 0.000 0.847 95 L CB -0.193 41.819 42.059 -0.079 0.000 1.131 95 L HN 0.623 nan 8.230 nan 0.000 0.484 96 H N 0.089 119.205 119.070 0.077 0.000 2.592 96 H HA -0.168 4.392 4.556 0.007 0.000 0.323 96 H C 1.113 176.459 175.328 0.030 0.000 1.117 96 H CA -0.027 56.050 56.048 0.048 0.000 1.120 96 H CB -1.488 28.293 29.762 0.033 0.000 1.561 96 H HN 0.234 nan 8.280 nan 0.000 0.409 97 L N -0.477 120.799 121.223 0.089 0.000 2.093 97 L HA -0.128 4.216 4.340 0.008 0.000 0.208 97 L C 2.646 179.545 176.870 0.049 0.000 1.085 97 L CA 1.189 56.061 54.840 0.053 0.000 0.755 97 L CB -0.402 41.670 42.059 0.022 0.000 0.904 97 L HN 0.692 nan 8.230 nan 0.000 0.435 98 A N 0.009 122.861 122.820 0.054 0.000 2.125 98 A HA -0.076 4.249 4.320 0.008 0.000 0.219 98 A C 2.318 179.922 177.584 0.034 0.000 1.156 98 A CA 1.551 53.610 52.037 0.036 0.000 0.671 98 A CB -0.409 18.610 19.000 0.032 0.000 0.794 98 A HN 0.410 nan 8.150 nan 0.000 0.459 99 A N -1.801 121.049 122.820 0.050 0.000 2.195 99 A HA 0.415 4.740 4.320 0.008 0.000 0.210 99 A C 1.095 178.699 177.584 0.034 0.000 1.165 99 A CA 0.880 52.936 52.037 0.032 0.000 0.806 99 A CB -0.027 18.987 19.000 0.022 0.000 0.847 99 A HN 0.413 nan 8.150 nan 0.000 0.482 100 S N -0.477 115.250 115.700 0.045 0.000 2.746 100 S HA 0.354 4.829 4.470 0.008 0.000 0.273 100 S C 0.830 175.448 174.600 0.030 0.000 1.172 100 S CA -0.684 57.542 58.200 0.044 0.000 1.116 100 S CB 0.454 63.696 63.200 0.069 0.000 1.057 100 S HN 0.354 nan 8.310 nan 0.000 0.483 101 R N 2.807 123.320 120.500 0.021 0.000 2.096 101 R HA -0.060 4.285 4.340 0.008 0.000 0.235 101 R C 2.126 178.427 176.300 0.001 0.000 1.127 101 R CA 1.732 57.836 56.100 0.008 0.000 0.968 101 R CB -0.884 29.421 30.300 0.008 0.000 0.861 101 R HN 0.741 nan 8.270 nan 0.000 0.440 102 A N 0.215 123.054 122.820 0.031 0.000 1.859 102 A HA -0.252 4.073 4.320 0.008 0.000 0.217 102 A C 2.663 180.227 177.584 -0.033 0.000 1.198 102 A CA 1.899 53.972 52.037 0.060 0.000 0.629 102 A CB -1.402 17.693 19.000 0.158 0.000 0.830 102 A HN 0.560 nan 8.150 nan 0.000 0.446 103 C N -1.045 118.267 119.300 0.019 0.000 2.429 103 C HA -0.081 4.384 4.460 0.008 0.000 0.277 103 C C 3.013 177.905 174.990 -0.164 0.000 1.262 103 C CA 1.979 60.951 59.018 -0.076 0.000 1.733 103 C CB -1.614 26.168 27.740 0.069 0.000 2.010 103 C HN 0.645 nan 8.230 nan 0.000 0.483 104 T N 0.524 115.028 114.554 -0.083 0.000 2.708 104 T HA -0.154 4.201 4.350 0.008 0.000 0.266 104 T C 1.313 175.945 174.700 -0.112 0.000 1.037 104 T CA 2.011 64.066 62.100 -0.074 0.000 1.146 104 T CB -0.492 68.358 68.868 -0.030 0.000 0.865 104 T HN 0.541 nan 8.240 nan 0.000 0.435 105 D N 1.260 121.588 120.400 -0.120 0.000 2.149 105 D HA -0.033 4.612 4.640 0.008 0.000 0.198 105 D C 2.288 178.469 176.300 -0.198 0.000 0.990 105 D CA 1.218 55.143 54.000 -0.125 0.000 0.839 105 D CB -0.447 40.297 40.800 -0.093 0.000 0.948 105 D HN 0.426 nan 8.370 nan 0.000 0.460 106 A N 0.425 123.025 122.820 -0.367 0.000 1.898 106 A HA -0.085 4.240 4.320 0.008 0.000 0.216 106 A C 2.380 179.784 177.584 -0.300 0.000 1.181 106 A CA 0.759 52.487 52.037 -0.514 0.000 0.620 106 A CB -0.705 17.506 19.000 -1.315 0.000 0.819 106 A HN 0.201 nan 8.150 nan 0.000 0.442 107 L N -0.567 120.515 121.223 -0.236 0.000 2.046 107 L HA -0.207 4.137 4.340 0.008 0.000 0.208 107 L C 2.597 179.407 176.870 -0.100 0.000 1.077 107 L CA 1.193 55.955 54.840 -0.129 0.000 0.747 107 L CB -0.677 41.326 42.059 -0.092 0.000 0.896 107 L HN 0.381 nan 8.230 nan 0.000 0.432 108 L N -0.544 120.620 121.223 -0.098 0.000 1.994 108 L HA -0.220 4.125 4.340 0.008 0.000 0.208 108 L C 2.222 179.050 176.870 -0.070 0.000 1.071 108 L CA 1.183 55.979 54.840 -0.073 0.000 0.745 108 L CB -0.688 41.336 42.059 -0.058 0.000 0.892 108 L HN 0.228 nan 8.230 nan 0.000 0.431 109 D N -0.389 119.961 120.400 -0.083 0.000 2.218 109 D HA -0.149 4.496 4.640 0.008 0.000 0.204 109 D C 2.399 178.665 176.300 -0.056 0.000 0.976 109 D CA 1.555 55.514 54.000 -0.068 0.000 0.853 109 D CB -0.079 40.674 40.800 -0.077 0.000 0.939 109 D HN 0.350 nan 8.370 nan 0.000 0.481 110 S N -0.865 114.796 115.700 -0.063 0.000 2.436 110 S HA 0.100 4.575 4.470 0.008 0.000 0.228 110 S C 1.902 176.502 174.600 0.000 0.000 1.014 110 S CA 1.105 59.285 58.200 -0.034 0.000 0.950 110 S CB 0.023 63.198 63.200 -0.041 0.000 0.784 110 S HN 0.313 nan 8.310 nan 0.000 0.504 111 G N 0.490 109.281 108.800 -0.015 0.000 2.159 111 G HA2 -0.261 3.703 3.960 0.008 0.000 0.256 111 G HA3 -0.261 3.703 3.960 0.008 0.000 0.256 111 G C 0.216 175.093 174.900 -0.037 0.000 0.977 111 G CA 0.521 45.628 45.100 0.012 0.000 0.652 111 G HN 0.835 nan 8.290 nan 0.000 0.531 112 T N 0.713 115.236 114.554 -0.052 0.000 2.860 112 T HA 0.510 4.865 4.350 0.008 0.000 0.299 112 T C 0.727 175.342 174.700 -0.143 0.000 1.045 112 T CA 1.035 63.086 62.100 -0.081 0.000 1.071 112 T CB 0.440 69.299 68.868 -0.015 0.000 0.985 112 T HN 0.263 nan 8.240 nan 0.000 0.537 113 T N 3.537 117.978 114.554 -0.187 0.000 2.744 113 T HA 0.529 4.884 4.350 0.008 0.000 0.291 113 T C -0.299 174.249 174.700 -0.253 0.000 0.957 113 T CA -0.694 61.224 62.100 -0.304 0.000 1.002 113 T CB 0.674 69.183 68.868 -0.599 0.000 0.919 113 T HN 0.678 nan 8.240 nan 0.000 0.468 114 S N 3.130 118.699 115.700 -0.218 0.000 2.536 114 S HA 0.804 5.279 4.470 0.008 0.000 0.287 114 S C -0.869 173.657 174.600 -0.123 0.000 1.101 114 S CA -0.950 57.170 58.200 -0.134 0.000 0.950 114 S CB 1.088 64.242 63.200 -0.077 0.000 1.056 114 S HN 0.586 nan 8.310 nan 0.000 0.481 115 I N 1.871 122.407 120.570 -0.057 0.000 2.466 115 I HA 0.586 4.761 4.170 0.008 0.000 0.289 115 I C -0.020 176.147 176.117 0.082 0.000 1.026 115 I CA -1.019 60.284 61.300 0.006 0.000 1.078 115 I CB 2.008 39.967 38.000 -0.068 0.000 1.249 115 I HN 0.914 nan 8.210 nan 0.000 0.429 116 A N 5.651 128.483 122.820 0.021 0.000 2.289 116 A HA 0.401 4.725 4.320 0.008 0.000 0.298 116 A C 0.498 178.073 177.584 -0.015 0.000 1.208 116 A CA -0.180 51.818 52.037 -0.065 0.000 0.845 116 A CB 0.064 19.030 19.000 -0.055 0.000 1.125 116 A HN 0.843 nan 8.150 nan 0.000 0.517 117 Y N 1.088 121.212 120.300 -0.293 0.000 2.165 117 Y HA -0.256 4.299 4.550 0.008 0.000 0.286 117 Y C 2.573 178.360 175.900 -0.190 0.000 1.155 117 Y CA 1.231 59.038 58.100 -0.489 0.000 1.164 117 Y CB 0.145 37.851 38.460 -1.256 0.000 0.978 117 Y HN 0.854 nan 8.280 nan 0.000 0.513 118 E N 0.588 120.893 120.200 0.175 0.000 2.418 118 E HA -0.123 4.231 4.350 0.008 0.000 0.197 118 E C 1.220 177.898 176.600 0.130 0.000 1.026 118 E CA 1.601 58.162 56.400 0.267 0.000 0.862 118 E CB -0.570 29.306 29.700 0.294 0.000 0.799 118 E HN 0.522 nan 8.360 nan 0.000 0.518 119 T N -1.914 112.684 114.554 0.074 0.000 3.044 119 T HA 0.263 4.618 4.350 0.008 0.000 0.260 119 T C 0.693 175.414 174.700 0.035 0.000 1.019 119 T CA -0.362 61.770 62.100 0.053 0.000 0.921 119 T CB 0.089 68.982 68.868 0.041 0.000 1.053 119 T HN -0.068 nan 8.240 nan 0.000 0.533 120 V N 2.552 122.475 119.914 0.016 0.000 2.493 120 V HA 0.218 4.343 4.120 0.008 0.000 0.292 120 V C 0.022 176.112 176.094 -0.008 0.000 1.016 120 V CA 0.349 62.625 62.300 -0.040 0.000 1.097 120 V CB 0.265 31.972 31.823 -0.193 0.000 0.947 120 V HN 0.608 nan 8.190 nan 0.000 0.479 121 Q N 3.837 123.650 119.800 0.023 0.000 2.263 121 Q HA 0.413 4.758 4.340 0.008 0.000 0.266 121 Q C -0.130 175.908 176.000 0.063 0.000 1.002 121 Q CA -0.588 55.242 55.803 0.046 0.000 0.790 121 Q CB 1.994 30.759 28.738 0.044 0.000 1.272 121 Q HN 0.886 nan 8.270 nan 0.000 0.435 122 T N -0.259 114.340 114.554 0.076 0.000 2.732 122 T HA 0.493 4.848 4.350 0.008 0.000 0.287 122 T C 1.128 175.863 174.700 0.058 0.000 0.993 122 T CA 0.065 62.213 62.100 0.080 0.000 0.966 122 T CB 1.002 69.923 68.868 0.088 0.000 1.047 122 T HN 0.628 nan 8.240 nan 0.000 0.527 123 A N 0.515 123.365 122.820 0.051 0.000 2.067 123 A HA 0.040 4.364 4.320 0.008 0.000 0.217 123 A C 1.753 179.357 177.584 0.034 0.000 1.156 123 A CA 1.132 53.192 52.037 0.040 0.000 0.683 123 A CB -0.913 18.108 19.000 0.034 0.000 0.808 123 A HN 0.930 nan 8.150 nan 0.000 0.455 124 D N -1.788 118.633 120.400 0.035 0.000 2.363 124 D HA 0.241 4.885 4.640 0.008 0.000 0.226 124 D C 1.195 177.514 176.300 0.032 0.000 1.020 124 D CA 0.863 54.881 54.000 0.030 0.000 0.892 124 D CB -0.627 40.190 40.800 0.028 0.000 0.900 124 D HN 0.683 nan 8.370 nan 0.000 0.531 125 G N -0.617 108.205 108.800 0.036 0.000 2.176 125 G HA2 -0.189 3.776 3.960 0.008 0.000 0.253 125 G HA3 -0.189 3.776 3.960 0.008 0.000 0.253 125 G C 0.514 175.439 174.900 0.041 0.000 0.979 125 G CA 0.153 45.275 45.100 0.036 0.000 0.641 125 G HN 0.832 nan 8.290 nan 0.000 0.530 126 A N -0.193 122.653 122.820 0.044 0.000 2.386 126 A HA 0.704 5.029 4.320 0.008 0.000 0.248 126 A C 0.492 178.110 177.584 0.057 0.000 1.082 126 A CA 0.133 52.199 52.037 0.049 0.000 0.789 126 A CB 0.379 19.408 19.000 0.049 0.000 1.025 126 A HN 0.918 nan 8.150 nan 0.000 0.490 127 L N 3.459 124.718 121.223 0.061 0.000 2.335 127 L HA 0.297 4.642 4.340 0.008 0.000 0.268 127 L C -1.466 175.447 176.870 0.072 0.000 1.037 127 L CA -1.426 53.455 54.840 0.068 0.000 0.895 127 L CB 1.556 43.663 42.059 0.080 0.000 1.266 127 L HN 0.617 nan 8.230 nan 0.000 0.439 128 P HA -0.090 nan 4.420 nan 0.000 0.226 128 P C 1.215 178.551 177.300 0.059 0.000 1.153 128 P CA 0.964 64.113 63.100 0.082 0.000 0.777 128 P CB 0.520 32.301 31.700 0.136 0.000 0.794 129 L N -1.772 119.463 121.223 0.019 0.000 2.416 129 L HA 0.119 4.464 4.340 0.008 0.000 0.216 129 L C 2.548 179.506 176.870 0.147 0.000 1.098 129 L CA 0.232 55.049 54.840 -0.037 0.000 0.840 129 L CB -0.498 41.403 42.059 -0.262 0.000 0.981 129 L HN -0.083 nan 8.230 nan 0.000 0.462 130 L N 0.004 121.342 121.223 0.192 0.000 2.162 130 L HA -0.024 4.321 4.340 0.008 0.000 0.205 130 L C 2.810 179.759 176.870 0.132 0.000 1.086 130 L CA 0.979 55.948 54.840 0.216 0.000 0.778 130 L CB -0.240 41.923 42.059 0.174 0.000 0.928 130 L HN 0.205 nan 8.230 nan 0.000 0.446 131 A N 1.190 124.072 122.820 0.103 0.000 1.896 131 A HA -0.216 4.109 4.320 0.008 0.000 0.220 131 A C -0.201 177.435 177.584 0.086 0.000 1.206 131 A CA 2.413 54.501 52.037 0.085 0.000 0.647 131 A CB -2.189 16.855 19.000 0.075 0.000 0.828 131 A HN 0.362 nan 8.150 nan 0.000 0.455 132 P HA -0.148 nan 4.420 nan 0.000 0.220 132 P C 1.435 178.789 177.300 0.090 0.000 1.148 132 P CA 1.194 64.346 63.100 0.087 0.000 0.803 132 P CB -0.241 31.507 31.700 0.080 0.000 0.782 133 M N -0.458 119.201 119.600 0.099 0.000 2.254 133 M HA -0.034 4.451 4.480 0.008 0.000 0.265 133 M C 2.167 178.497 176.300 0.051 0.000 1.066 133 M CA 1.299 56.644 55.300 0.074 0.000 1.123 133 M CB -1.794 30.836 32.600 0.050 0.000 1.388 133 M HN -0.081 nan 8.290 nan 0.000 0.425 134 S N 0.643 116.376 115.700 0.055 0.000 2.368 134 S HA -0.137 4.338 4.470 0.008 0.000 0.225 134 S C 1.813 176.450 174.600 0.062 0.000 1.030 134 S CA 1.190 59.420 58.200 0.050 0.000 0.999 134 S CB -0.190 63.044 63.200 0.056 0.000 0.844 134 S HN 0.509 nan 8.310 nan 0.000 0.459 135 E N 0.557 120.804 120.200 0.079 0.000 2.038 135 E HA -0.138 4.217 4.350 0.008 0.000 0.195 135 E C 2.146 178.784 176.600 0.064 0.000 1.000 135 E CA 1.413 57.865 56.400 0.087 0.000 0.803 135 E CB -0.302 29.456 29.700 0.098 0.000 0.750 135 E HN 0.248 nan 8.360 nan 0.000 0.448 136 V N 1.352 121.304 119.914 0.063 0.000 2.295 136 V HA -0.293 3.831 4.120 0.008 0.000 0.246 136 V C 2.324 178.446 176.094 0.047 0.000 1.049 136 V CA 1.929 64.263 62.300 0.057 0.000 1.024 136 V CB -0.747 31.117 31.823 0.069 0.000 0.648 136 V HN 0.346 nan 8.190 nan 0.000 0.447 137 A N 0.352 123.199 122.820 0.045 0.000 1.902 137 A HA -0.080 4.245 4.320 0.008 0.000 0.217 137 A C 2.413 180.008 177.584 0.020 0.000 1.181 137 A CA 1.934 53.994 52.037 0.037 0.000 0.623 137 A CB -1.201 17.814 19.000 0.026 0.000 0.818 137 A HN 0.531 nan 8.150 nan 0.000 0.443 138 G N -0.534 108.276 108.800 0.017 0.000 2.421 138 G HA2 -0.219 3.745 3.960 0.008 0.000 0.216 138 G HA3 -0.219 3.745 3.960 0.008 0.000 0.216 138 G C 1.767 176.654 174.900 -0.021 0.000 1.171 138 G CA 0.843 45.941 45.100 -0.003 0.000 0.775 138 G HN 0.554 nan 8.290 nan 0.000 0.543 139 R N -0.238 120.255 120.500 -0.011 0.000 2.081 139 R HA 0.059 4.404 4.340 0.008 0.000 0.235 139 R C 2.652 178.942 176.300 -0.017 0.000 1.131 139 R CA 0.916 57.004 56.100 -0.020 0.000 0.960 139 R CB -0.577 29.721 30.300 -0.005 0.000 0.856 139 R HN 0.315 nan 8.270 nan 0.000 0.436 140 L N 0.350 121.574 121.223 0.001 0.000 2.042 140 L HA -0.202 4.143 4.340 0.008 0.000 0.210 140 L C 2.708 179.557 176.870 -0.036 0.000 1.076 140 L CA 1.244 56.085 54.840 0.002 0.000 0.749 140 L CB -0.591 41.493 42.059 0.041 0.000 0.893 140 L HN 0.269 nan 8.230 nan 0.000 0.432 141 A N -0.074 122.719 122.820 -0.045 0.000 1.917 141 A HA -0.265 4.060 4.320 0.008 0.000 0.219 141 A C 2.499 180.025 177.584 -0.096 0.000 1.182 141 A CA 1.991 53.974 52.037 -0.090 0.000 0.633 141 A CB -0.732 18.232 19.000 -0.060 0.000 0.819 141 A HN 0.455 nan 8.150 nan 0.000 0.448 142 A N -0.647 122.134 122.820 -0.066 0.000 1.902 142 A HA -0.199 4.126 4.320 0.008 0.000 0.217 142 A C 2.146 179.705 177.584 -0.042 0.000 1.181 142 A CA 1.616 53.619 52.037 -0.057 0.000 0.623 142 A CB -0.571 18.393 19.000 -0.059 0.000 0.818 142 A HN 0.688 nan 8.150 nan 0.000 0.443 143 Q N -0.202 119.577 119.800 -0.035 0.000 2.046 143 Q HA -0.111 4.234 4.340 0.008 0.000 0.200 143 Q C 2.224 178.226 176.000 0.002 0.000 0.975 143 Q CA 1.934 57.730 55.803 -0.012 0.000 0.836 143 Q CB -0.661 28.069 28.738 -0.014 0.000 0.896 143 Q HN 0.740 nan 8.270 nan 0.000 0.428 144 V N -1.362 118.524 119.914 -0.046 0.000 2.548 144 V HA -0.006 4.119 4.120 0.008 0.000 0.249 144 V C 2.003 178.107 176.094 0.015 0.000 1.055 144 V CA 1.914 64.193 62.300 -0.036 0.000 1.065 144 V CB -1.286 30.387 31.823 -0.250 0.000 0.681 144 V HN 0.309 nan 8.190 nan 0.000 0.462 145 G N 0.341 109.093 108.800 -0.080 0.000 2.459 145 G HA2 -0.199 3.765 3.960 0.008 0.000 0.217 145 G HA3 -0.199 3.765 3.960 0.008 0.000 0.217 145 G C 1.804 176.722 174.900 0.031 0.000 1.183 145 G CA 1.530 46.608 45.100 -0.037 0.000 0.776 145 G HN 0.926 nan 8.290 nan 0.000 0.552 146 A N -0.048 122.786 122.820 0.022 0.000 1.903 146 A HA -0.175 4.149 4.320 0.008 0.000 0.219 146 A C 2.272 179.882 177.584 0.043 0.000 1.191 146 A CA 1.992 54.045 52.037 0.027 0.000 0.638 146 A CB -0.802 18.213 19.000 0.025 0.000 0.823 146 A HN 0.524 nan 8.150 nan 0.000 0.451 147 Y N -0.458 119.806 120.300 -0.060 0.000 2.242 147 Y HA -0.188 4.366 4.550 0.008 0.000 0.291 147 Y C 2.485 178.271 175.900 -0.190 0.000 1.137 147 Y CA 2.099 60.121 58.100 -0.131 0.000 1.181 147 Y CB -0.117 38.235 38.460 -0.180 0.000 0.989 147 Y HN 0.492 nan 8.280 nan 0.000 0.527 148 H N -0.565 118.567 119.070 0.102 0.000 2.547 148 H HA 0.015 4.576 4.556 0.008 0.000 0.272 148 H C 2.061 177.379 175.328 -0.016 0.000 0.989 148 H CA 0.946 57.026 56.048 0.054 0.000 1.214 148 H CB 0.075 29.906 29.762 0.116 0.000 1.389 148 H HN 0.392 nan 8.280 nan 0.000 0.577 149 L N 0.571 121.819 121.223 0.041 0.000 2.465 149 L HA -0.032 4.313 4.340 0.008 0.000 0.224 149 L C 0.833 177.673 176.870 -0.051 0.000 1.145 149 L CA 0.217 55.056 54.840 -0.003 0.000 0.834 149 L CB -0.095 41.958 42.059 -0.010 0.000 0.944 149 L HN 0.142 nan 8.230 nan 0.000 0.451 150 M N -0.779 118.748 119.600 -0.121 0.000 2.245 150 M HA -0.030 4.455 4.480 0.008 0.000 0.344 150 M C 1.339 177.578 176.300 -0.102 0.000 1.170 150 M CA 0.185 55.393 55.300 -0.153 0.000 1.135 150 M CB 0.853 33.277 32.600 -0.294 0.000 1.574 150 M HN -0.089 nan 8.290 nan 0.000 0.452 151 R N 1.316 121.772 120.500 -0.074 0.000 2.148 151 R HA -0.098 4.247 4.340 0.008 0.000 0.227 151 R C 1.953 178.229 176.300 -0.040 0.000 1.103 151 R CA 2.151 58.226 56.100 -0.041 0.000 0.983 151 R CB -0.436 29.846 30.300 -0.031 0.000 0.874 151 R HN 0.907 nan 8.270 nan 0.000 0.451 152 T N -1.882 112.630 114.554 -0.071 0.000 3.007 152 T HA -0.052 4.302 4.350 0.008 0.000 0.270 152 T C 1.223 175.894 174.700 -0.047 0.000 1.107 152 T CA 0.710 62.774 62.100 -0.060 0.000 1.118 152 T CB -0.045 68.774 68.868 -0.082 0.000 0.889 152 T HN 0.174 nan 8.240 nan 0.000 0.506 153 Q N 0.372 120.132 119.800 -0.067 0.000 2.282 153 Q HA 0.348 4.693 4.340 0.008 0.000 0.206 153 Q C 1.668 177.723 176.000 0.090 0.000 0.878 153 Q CA 0.677 56.485 55.803 0.009 0.000 0.944 153 Q CB 0.847 29.539 28.738 -0.077 0.000 1.100 153 Q HN 0.752 nan 8.270 nan 0.000 0.509 154 G N 0.133 108.962 108.800 0.047 0.000 2.179 154 G HA2 -0.181 3.783 3.960 0.008 0.000 0.220 154 G HA3 -0.181 3.783 3.960 0.008 0.000 0.220 154 G C 0.467 175.396 174.900 0.048 0.000 0.990 154 G CA -0.227 44.908 45.100 0.057 0.000 0.646 154 G HN 0.552 nan 8.290 nan 0.000 0.517 155 G N -0.924 107.898 108.800 0.037 0.000 2.557 155 G HA2 0.507 4.471 3.960 0.008 0.000 0.292 155 G HA3 0.507 4.471 3.960 0.008 0.000 0.292 155 G C 0.799 175.701 174.900 0.005 0.000 1.237 155 G CA 0.267 45.383 45.100 0.027 0.000 0.978 155 G HN 0.381 nan 8.290 nan 0.000 0.498 156 R N -0.728 119.772 120.500 0.000 0.000 2.193 156 R HA 0.030 4.375 4.340 0.008 0.000 0.229 156 R C 1.551 177.842 176.300 -0.015 0.000 1.110 156 R CA 1.234 57.330 56.100 -0.007 0.000 0.988 156 R CB -0.354 29.941 30.300 -0.008 0.000 0.871 156 R HN 1.169 nan 8.270 nan 0.000 0.458 157 G N -0.183 108.602 108.800 -0.024 0.000 2.255 157 G HA2 -0.186 3.779 3.960 0.008 0.000 0.239 157 G HA3 -0.186 3.779 3.960 0.008 0.000 0.239 157 G C -0.596 174.285 174.900 -0.031 0.000 1.083 157 G CA 0.012 45.092 45.100 -0.033 0.000 0.826 157 G HN 0.169 nan 8.290 nan 0.000 0.493 158 V N 0.938 120.834 119.914 -0.030 0.000 2.409 158 V HA 0.614 4.738 4.120 0.008 0.000 0.291 158 V C 0.544 176.620 176.094 -0.029 0.000 1.020 158 V CA -1.077 61.208 62.300 -0.026 0.000 0.848 158 V CB 1.646 33.457 31.823 -0.021 0.000 0.990 158 V HN 0.508 nan 8.190 nan 0.000 0.430 159 L N 6.155 127.362 121.223 -0.027 0.000 2.455 159 L HA 0.212 4.556 4.340 0.008 0.000 0.272 159 L C 1.386 178.244 176.870 -0.020 0.000 1.174 159 L CA 0.552 55.377 54.840 -0.025 0.000 0.869 159 L CB 0.715 42.761 42.059 -0.021 0.000 1.130 159 L HN 0.610 nan 8.230 nan 0.000 0.474 160 M N 3.660 123.249 119.600 -0.018 0.000 2.226 160 M HA -0.178 4.307 4.480 0.008 0.000 0.257 160 M C 1.605 177.896 176.300 -0.016 0.000 1.070 160 M CA 2.279 57.568 55.300 -0.018 0.000 1.087 160 M CB -1.709 30.881 32.600 -0.017 0.000 1.278 160 M HN 0.846 nan 8.290 nan 0.000 0.426 161 G N -1.240 107.552 108.800 -0.013 0.000 2.985 161 G HA2 0.375 4.340 3.960 0.008 0.000 0.209 161 G HA3 0.375 4.340 3.960 0.008 0.000 0.209 161 G C 0.917 175.812 174.900 -0.007 0.000 1.165 161 G CA 0.582 45.676 45.100 -0.010 0.000 0.776 161 G HN 0.824 nan 8.290 nan 0.000 0.541 162 G N -0.741 108.053 108.800 -0.009 0.000 2.591 162 G HA2 0.050 4.015 3.960 0.008 0.000 0.278 162 G HA3 0.050 4.015 3.960 0.008 0.000 0.278 162 G C 0.112 175.008 174.900 -0.007 0.000 1.293 162 G CA 1.028 46.123 45.100 -0.008 0.000 0.930 162 G HN 1.577 nan 8.290 nan 0.000 0.562 163 V N -4.567 115.344 119.914 -0.005 0.000 3.188 163 V HA 0.807 4.932 4.120 0.008 0.000 0.305 163 V C -2.730 173.363 176.094 -0.002 0.000 1.232 163 V CA -1.848 60.450 62.300 -0.004 0.000 1.043 163 V CB 1.612 33.432 31.823 -0.005 0.000 1.068 163 V HN 0.809 nan 8.190 nan 0.000 0.439 164 P HA 0.325 nan 4.420 nan 0.000 0.262 164 P C 0.978 178.278 177.300 -0.000 0.000 1.182 164 P CA 2.107 65.207 63.100 0.001 0.000 0.761 164 P CB 0.565 32.266 31.700 0.001 0.000 0.795 165 G N 1.218 110.019 108.800 0.001 0.000 2.179 165 G HA2 -0.200 3.764 3.960 0.008 0.000 0.260 165 G HA3 -0.200 3.764 3.960 0.008 0.000 0.260 165 G C -0.026 174.873 174.900 -0.001 0.000 0.977 165 G CA 0.024 45.124 45.100 0.000 0.000 0.641 165 G HN 0.549 nan 8.290 nan 0.000 0.533 166 V N 0.464 120.377 119.914 -0.002 0.000 2.540 166 V HA 0.501 4.625 4.120 0.008 0.000 0.302 166 V C 0.474 176.566 176.094 -0.003 0.000 1.035 166 V CA -0.959 61.339 62.300 -0.004 0.000 0.873 166 V CB 1.907 33.727 31.823 -0.005 0.000 0.992 166 V HN 0.407 nan 8.190 nan 0.000 0.428 167 E N 5.409 125.606 120.200 -0.004 0.000 2.558 167 E HA 0.074 4.429 4.350 0.008 0.000 0.255 167 E C -2.241 174.355 176.600 -0.006 0.000 0.968 167 E CA -0.880 55.517 56.400 -0.005 0.000 0.939 167 E CB 0.704 30.400 29.700 -0.007 0.000 0.921 167 E HN 0.443 nan 8.360 nan 0.000 0.477 168 P HA 0.079 nan 4.420 nan 0.000 0.274 168 P C -1.286 176.008 177.300 -0.009 0.000 1.256 168 P CA -0.385 62.711 63.100 -0.006 0.000 0.795 168 P CB 0.689 32.388 31.700 -0.002 0.000 1.038 169 A N 0.855 123.667 122.820 -0.013 0.000 2.498 169 A HA 0.098 4.423 4.320 0.008 0.000 0.239 169 A C 0.303 177.879 177.584 -0.015 0.000 1.068 169 A CA 0.200 52.227 52.037 -0.017 0.000 0.766 169 A CB -0.452 18.536 19.000 -0.020 0.000 1.003 169 A HN 0.515 nan 8.150 nan 0.000 0.497 170 D N 2.222 122.612 120.400 -0.017 0.000 2.359 170 D HA 0.418 5.063 4.640 0.008 0.000 0.230 170 D C -1.022 175.263 176.300 -0.024 0.000 1.118 170 D CA 0.067 54.057 54.000 -0.016 0.000 0.844 170 D CB 1.044 41.830 40.800 -0.022 0.000 1.059 170 D HN 0.132 nan 8.370 nan 0.000 0.493 171 V N 4.150 124.052 119.914 -0.021 0.000 2.448 171 V HA 0.356 4.481 4.120 0.008 0.000 0.295 171 V C 0.164 176.243 176.094 -0.025 0.000 1.025 171 V CA -0.842 61.440 62.300 -0.030 0.000 0.859 171 V CB 1.980 33.780 31.823 -0.040 0.000 0.988 171 V HN 0.322 nan 8.190 nan 0.000 0.431 172 V N 5.550 125.447 119.914 -0.027 0.000 2.409 172 V HA 0.497 4.622 4.120 0.008 0.000 0.291 172 V C -0.298 175.791 176.094 -0.009 0.000 1.020 172 V CA -0.553 61.737 62.300 -0.018 0.000 0.848 172 V CB 1.993 33.801 31.823 -0.025 0.000 0.990 172 V HN 0.619 nan 8.190 nan 0.000 0.430 173 V N 6.441 126.351 119.914 -0.006 0.000 2.417 173 V HA 0.514 4.639 4.120 0.008 0.000 0.291 173 V C -0.178 175.926 176.094 0.016 0.000 1.024 173 V CA -0.457 61.844 62.300 0.003 0.000 0.861 173 V CB 1.791 33.603 31.823 -0.019 0.000 0.985 173 V HN 0.691 nan 8.190 nan 0.000 0.436 174 I N 4.355 124.945 120.570 0.033 0.000 2.328 174 I HA 0.744 4.919 4.170 0.008 0.000 0.287 174 I C 0.658 176.782 176.117 0.012 0.000 1.012 174 I CA -0.160 61.157 61.300 0.029 0.000 1.195 174 I CB 1.239 39.277 38.000 0.062 0.000 1.350 174 I HN 0.872 nan 8.210 nan 0.000 0.464 175 G N 4.337 113.143 108.800 0.009 0.000 3.367 175 G HA2 0.138 4.103 3.960 0.008 0.000 0.686 175 G HA3 0.138 4.103 3.960 0.008 0.000 0.686 175 G C -0.299 174.621 174.900 0.034 0.000 1.146 175 G CA -0.349 44.758 45.100 0.012 0.000 0.913 175 G HN 0.898 nan 8.290 nan 0.000 0.554 176 A N 1.640 124.489 122.820 0.048 0.000 2.610 176 A HA 0.764 5.089 4.320 0.008 0.000 0.286 176 A C 1.482 179.124 177.584 0.097 0.000 1.306 176 A CA 1.207 53.294 52.037 0.084 0.000 0.942 176 A CB -0.184 18.866 19.000 0.085 0.000 1.112 176 A HN 2.050 nan 8.150 nan 0.000 0.527 177 G N -0.922 107.925 108.800 0.077 0.000 2.504 177 G HA2 0.322 4.287 3.960 0.008 0.000 0.257 177 G HA3 0.322 4.287 3.960 0.008 0.000 0.257 177 G C 1.023 175.991 174.900 0.113 0.000 1.451 177 G CA 0.719 45.862 45.100 0.072 0.000 1.059 177 G HN 0.160 nan 8.290 nan 0.000 0.550 178 T N 0.815 115.425 114.554 0.094 0.000 2.684 178 T HA -0.113 4.241 4.350 0.008 0.000 0.267 178 T C 2.743 177.535 174.700 0.153 0.000 1.036 178 T CA 2.105 64.284 62.100 0.131 0.000 1.148 178 T CB -0.493 68.431 68.868 0.093 0.000 0.863 178 T HN 0.563 nan 8.240 nan 0.000 0.436 179 A N 1.334 124.208 122.820 0.091 0.000 1.873 179 A HA 0.189 4.514 4.320 0.008 0.000 0.215 179 A C 2.661 180.276 177.584 0.051 0.000 1.186 179 A CA 1.777 53.850 52.037 0.060 0.000 0.616 179 A CB -1.394 17.622 19.000 0.026 0.000 0.823 179 A HN 0.504 nan 8.150 nan 0.000 0.442 180 G N -1.376 107.459 108.800 0.058 0.000 2.446 180 G HA2 -0.306 3.659 3.960 0.008 0.000 0.217 180 G HA3 -0.306 3.659 3.960 0.008 0.000 0.217 180 G C 1.565 176.499 174.900 0.056 0.000 1.168 180 G CA 1.358 46.484 45.100 0.043 0.000 0.771 180 G HN 0.645 nan 8.290 nan 0.000 0.551 181 Y N 1.796 122.107 120.300 0.018 0.000 2.165 181 Y HA -0.134 4.421 4.550 0.008 0.000 0.286 181 Y C 2.554 178.477 175.900 0.038 0.000 1.155 181 Y CA 2.101 60.224 58.100 0.038 0.000 1.164 181 Y CB -0.296 38.208 38.460 0.074 0.000 0.978 181 Y HN 0.158 nan 8.280 nan 0.000 0.513 182 N N 0.314 118.915 118.700 -0.164 0.000 2.216 182 N HA -0.112 4.632 4.740 0.008 0.000 0.183 182 N C 1.993 177.385 175.510 -0.197 0.000 1.017 182 N CA 1.092 53.995 53.050 -0.245 0.000 0.861 182 N CB -0.325 38.154 38.487 -0.013 0.000 0.986 182 N HN 0.525 nan 8.380 nan 0.000 0.428 183 A N 1.439 124.187 122.820 -0.120 0.000 1.877 183 A HA -0.046 4.278 4.320 0.008 0.000 0.216 183 A C 2.405 179.898 177.584 -0.151 0.000 1.186 183 A CA 1.928 53.902 52.037 -0.105 0.000 0.620 183 A CB -0.797 18.166 19.000 -0.063 0.000 0.822 183 A HN 0.319 nan 8.150 nan 0.000 0.443 184 A N -0.311 122.394 122.820 -0.190 0.000 1.877 184 A HA -0.195 4.130 4.320 0.008 0.000 0.216 184 A C 2.248 179.617 177.584 -0.358 0.000 1.186 184 A CA 1.921 53.807 52.037 -0.251 0.000 0.620 184 A CB -0.552 18.296 19.000 -0.253 0.000 0.822 184 A HN 0.584 nan 8.150 nan 0.000 0.443 185 R N -0.586 119.659 120.500 -0.426 0.000 2.083 185 R HA -0.151 4.194 4.340 0.008 0.000 0.237 185 R C 1.819 178.014 176.300 -0.174 0.000 1.137 185 R CA 2.035 57.933 56.100 -0.336 0.000 0.951 185 R CB -0.295 29.809 30.300 -0.327 0.000 0.851 185 R HN 0.438 nan 8.270 nan 0.000 0.434 186 I N 0.749 121.229 120.570 -0.151 0.000 2.286 186 I HA -0.085 4.090 4.170 0.008 0.000 0.245 186 I C 2.531 178.598 176.117 -0.083 0.000 1.104 186 I CA 1.303 62.551 61.300 -0.086 0.000 1.397 186 I CB -1.577 36.383 38.000 -0.067 0.000 1.072 186 I HN 0.288 nan 8.210 nan 0.000 0.417 187 A N 1.008 123.765 122.820 -0.105 0.000 1.908 187 A HA -0.280 4.044 4.320 0.008 0.000 0.218 187 A C 2.176 179.704 177.584 -0.094 0.000 1.181 187 A CA 2.302 54.285 52.037 -0.089 0.000 0.627 187 A CB -1.060 17.886 19.000 -0.091 0.000 0.818 187 A HN 0.492 nan 8.150 nan 0.000 0.445 188 N N -0.107 118.508 118.700 -0.142 0.000 2.120 188 N HA -0.057 4.688 4.740 0.008 0.000 0.188 188 N C 1.719 177.190 175.510 -0.066 0.000 1.024 188 N CA 1.835 54.803 53.050 -0.136 0.000 0.852 188 N CB -0.560 37.771 38.487 -0.260 0.000 1.003 188 N HN 0.301 nan 8.380 nan 0.000 0.424 189 G N -0.103 108.669 108.800 -0.046 0.000 2.448 189 G HA2 -0.182 3.783 3.960 0.008 0.000 0.219 189 G HA3 -0.182 3.783 3.960 0.008 0.000 0.219 189 G C 1.292 176.184 174.900 -0.013 0.000 1.127 189 G CA 0.549 45.645 45.100 -0.008 0.000 0.766 189 G HN 0.350 nan 8.290 nan 0.000 0.552 190 M N 0.202 119.786 119.600 -0.025 0.000 2.618 190 M HA 0.224 4.709 4.480 0.008 0.000 0.240 190 M C 1.837 178.127 176.300 -0.017 0.000 1.123 190 M CA 0.772 56.060 55.300 -0.019 0.000 1.060 190 M CB 0.439 33.026 32.600 -0.021 0.000 1.535 190 M HN 0.351 nan 8.290 nan 0.000 0.507 191 G N 0.399 109.186 108.800 -0.020 0.000 2.176 191 G HA2 -0.176 3.789 3.960 0.008 0.000 0.232 191 G HA3 -0.176 3.789 3.960 0.008 0.000 0.232 191 G C 0.178 175.067 174.900 -0.018 0.000 0.986 191 G CA -0.062 45.029 45.100 -0.015 0.000 0.643 191 G HN 0.666 nan 8.290 nan 0.000 0.522 192 A N 0.050 122.853 122.820 -0.029 0.000 2.332 192 A HA 0.692 5.017 4.320 0.008 0.000 0.258 192 A C 0.706 178.276 177.584 -0.023 0.000 1.087 192 A CA 0.983 53.005 52.037 -0.026 0.000 0.802 192 A CB 0.393 19.372 19.000 -0.035 0.000 1.042 192 A HN 0.761 nan 8.150 nan 0.000 0.489 193 T N 1.635 116.189 114.554 -0.001 0.000 2.729 193 T HA 0.459 4.814 4.350 0.008 0.000 0.296 193 T C -0.303 174.415 174.700 0.031 0.000 0.928 193 T CA -0.097 62.024 62.100 0.035 0.000 1.045 193 T CB 0.339 69.248 68.868 0.068 0.000 0.902 193 T HN 0.402 nan 8.240 nan 0.000 0.500 194 V N 4.315 124.237 119.914 0.013 0.000 2.417 194 V HA 0.492 4.616 4.120 0.008 0.000 0.291 194 V C 0.261 176.381 176.094 0.043 0.000 1.024 194 V CA -0.767 61.520 62.300 -0.022 0.000 0.861 194 V CB 1.935 33.684 31.823 -0.123 0.000 0.985 194 V HN 0.907 nan 8.190 nan 0.000 0.436 195 T N 4.206 118.787 114.554 0.046 0.000 2.792 195 T HA 0.612 4.967 4.350 0.008 0.000 0.280 195 T C -0.451 174.262 174.700 0.023 0.000 0.990 195 T CA -0.422 61.720 62.100 0.071 0.000 0.960 195 T CB 1.693 70.596 68.868 0.058 0.000 0.939 195 T HN 0.346 nan 8.240 nan 0.000 0.439 196 V N 4.597 124.528 119.914 0.029 0.000 2.417 196 V HA 0.515 4.640 4.120 0.008 0.000 0.291 196 V C -0.556 175.558 176.094 0.033 0.000 1.024 196 V CA -0.854 61.458 62.300 0.020 0.000 0.861 196 V CB 1.394 33.227 31.823 0.018 0.000 0.985 196 V HN 0.678 nan 8.190 nan 0.000 0.436 197 L N 4.655 125.888 121.223 0.018 0.000 2.317 197 L HA 0.739 5.084 4.340 0.008 0.000 0.281 197 L C -0.228 176.633 176.870 -0.015 0.000 1.024 197 L CA 0.219 55.059 54.840 0.000 0.000 0.810 197 L CB 1.583 43.632 42.059 -0.017 0.000 1.240 197 L HN 0.624 nan 8.230 nan 0.000 0.427 198 D N 0.784 121.161 120.400 -0.039 0.000 2.623 198 D HA 0.332 4.976 4.640 0.008 0.000 0.241 198 D C 0.291 176.506 176.300 -0.141 0.000 1.241 198 D CA -0.423 53.546 54.000 -0.052 0.000 0.788 198 D CB 2.164 42.971 40.800 0.011 0.000 1.413 198 D HN 0.459 nan 8.370 nan 0.000 0.429 199 I N -0.934 119.551 120.570 -0.141 0.000 3.419 199 I HA 0.237 4.412 4.170 0.008 0.000 0.286 199 I C 0.643 176.820 176.117 0.101 0.000 1.268 199 I CA -0.056 61.142 61.300 -0.170 0.000 1.414 199 I CB -0.020 37.901 38.000 -0.130 0.000 1.074 199 I HN -0.039 nan 8.210 nan 0.000 0.457 200 N N 2.347 121.094 118.700 0.079 0.000 2.462 200 N HA 0.310 5.055 4.740 0.008 0.000 0.242 200 N C 0.641 176.225 175.510 0.123 0.000 1.010 200 N CA -0.185 52.926 53.050 0.102 0.000 0.939 200 N CB 1.065 39.590 38.487 0.062 0.000 1.127 200 N HN 0.259 nan 8.380 nan 0.000 0.509 201 I N 1.409 122.073 120.570 0.156 0.000 2.493 201 I HA -0.163 4.012 4.170 0.008 0.000 0.254 201 I C 1.378 177.550 176.117 0.091 0.000 1.160 201 I CA 0.576 61.962 61.300 0.144 0.000 1.445 201 I CB 0.082 38.152 38.000 0.118 0.000 1.086 201 I HN 0.440 nan 8.210 nan 0.000 0.433 202 D N 1.273 121.716 120.400 0.071 0.000 2.178 202 D HA -0.136 4.508 4.640 0.008 0.000 0.202 202 D C 2.120 178.450 176.300 0.050 0.000 0.974 202 D CA 1.081 55.111 54.000 0.051 0.000 0.841 202 D CB 0.054 40.877 40.800 0.038 0.000 0.953 202 D HN 0.344 nan 8.370 nan 0.000 0.478 203 K N 0.266 120.699 120.400 0.056 0.000 2.097 203 K HA -0.025 4.300 4.320 0.008 0.000 0.205 203 K C 2.311 178.958 176.600 0.078 0.000 1.050 203 K CA 0.431 56.751 56.287 0.056 0.000 0.938 203 K CB 0.042 32.574 32.500 0.054 0.000 0.718 203 K HN 0.163 nan 8.250 nan 0.000 0.442 204 L N 0.344 121.620 121.223 0.088 0.000 2.056 204 L HA -0.125 4.220 4.340 0.008 0.000 0.207 204 L C 2.690 179.617 176.870 0.095 0.000 1.078 204 L CA 1.019 55.918 54.840 0.099 0.000 0.749 204 L CB -0.395 41.732 42.059 0.112 0.000 0.901 204 L HN 0.168 nan 8.230 nan 0.000 0.433 205 R N 0.263 120.811 120.500 0.080 0.000 2.081 205 R HA -0.204 4.141 4.340 0.008 0.000 0.235 205 R C 2.325 178.665 176.300 0.066 0.000 1.131 205 R CA 1.587 57.727 56.100 0.067 0.000 0.960 205 R CB -0.070 30.260 30.300 0.051 0.000 0.856 205 R HN 0.420 nan 8.270 nan 0.000 0.436 206 Q N 0.119 119.955 119.800 0.060 0.000 2.084 206 Q HA -0.157 4.188 4.340 0.008 0.000 0.202 206 Q C 2.244 178.308 176.000 0.106 0.000 0.978 206 Q CA 1.608 57.441 55.803 0.051 0.000 0.844 206 Q CB -0.087 28.660 28.738 0.015 0.000 0.898 206 Q HN 0.369 nan 8.270 nan 0.000 0.426 207 L N 0.432 121.753 121.223 0.164 0.000 2.083 207 L HA -0.219 4.126 4.340 0.008 0.000 0.209 207 L C 2.018 179.055 176.870 0.278 0.000 1.083 207 L CA 1.223 56.238 54.840 0.292 0.000 0.752 207 L CB -0.240 41.961 42.059 0.237 0.000 0.899 207 L HN 0.267 nan 8.230 nan 0.000 0.433 208 D N -0.407 120.092 120.400 0.165 0.000 2.144 208 D HA -0.163 4.482 4.640 0.008 0.000 0.200 208 D C 2.087 178.455 176.300 0.114 0.000 0.978 208 D CA 1.238 55.317 54.000 0.130 0.000 0.833 208 D CB 0.220 41.077 40.800 0.094 0.000 0.961 208 D HN 0.283 nan 8.370 nan 0.000 0.470 209 A N 0.230 123.103 122.820 0.088 0.000 1.855 209 A HA -0.088 4.237 4.320 0.008 0.000 0.213 209 A C 2.143 179.735 177.584 0.013 0.000 1.195 209 A CA 1.484 53.547 52.037 0.043 0.000 0.610 209 A CB -0.877 18.136 19.000 0.022 0.000 0.837 209 A HN 0.320 nan 8.150 nan 0.000 0.444 210 E N -1.090 119.107 120.200 -0.004 0.000 2.086 210 E HA -0.224 4.130 4.350 0.008 0.000 0.200 210 E C 0.843 177.227 176.600 -0.359 0.000 1.012 210 E CA 1.755 58.038 56.400 -0.195 0.000 0.812 210 E CB -0.197 29.361 29.700 -0.237 0.000 0.743 210 E HN 0.631 nan 8.360 nan 0.000 0.453 211 F N -1.136 118.834 119.950 0.034 0.000 2.639 211 F HA 0.238 4.770 4.527 0.008 0.000 0.302 211 F C 0.610 176.405 175.800 -0.008 0.000 1.097 211 F CA -0.257 57.749 58.000 0.010 0.000 1.294 211 F CB 0.310 39.308 39.000 -0.004 0.000 1.027 211 F HN 0.020 nan 8.300 nan 0.000 0.550 212 C N 2.018 121.386 119.300 0.113 0.000 4.028 212 C HA -0.102 4.362 4.460 0.008 0.000 0.300 212 C C 1.776 176.808 174.990 0.070 0.000 1.399 212 C CA 0.532 59.592 59.018 0.070 0.000 2.051 212 C CB -1.832 25.932 27.740 0.040 0.000 1.318 212 C HN 1.142 nan 8.230 nan 0.000 0.696 213 G N -0.050 108.798 108.800 0.080 0.000 2.184 213 G HA2 -0.405 3.560 3.960 0.008 0.000 0.264 213 G HA3 -0.405 3.560 3.960 0.008 0.000 0.264 213 G C 0.934 175.788 174.900 -0.076 0.000 0.975 213 G CA 1.015 46.134 45.100 0.031 0.000 0.642 213 G HN 0.851 nan 8.290 nan 0.000 0.536 214 R N 0.001 120.479 120.500 -0.037 0.000 2.096 214 R HA 0.136 4.480 4.340 0.008 0.000 0.235 214 R C 1.084 177.183 176.300 -0.335 0.000 1.127 214 R CA 0.952 56.968 56.100 -0.140 0.000 0.968 214 R CB -0.172 30.128 30.300 -0.001 0.000 0.861 214 R HN 0.503 nan 8.270 nan 0.000 0.440 215 I N 1.680 122.098 120.570 -0.253 0.000 2.312 215 I HA 0.078 4.253 4.170 0.008 0.000 0.291 215 I C -0.331 175.648 176.117 -0.230 0.000 1.031 215 I CA -0.394 60.714 61.300 -0.320 0.000 1.293 215 I CB 1.127 38.880 38.000 -0.411 0.000 1.403 215 I HN 0.183 nan 8.210 nan 0.000 0.484 216 H N 3.508 122.564 119.070 -0.024 0.000 2.629 216 H HA 0.295 4.855 4.556 0.008 0.000 0.357 216 H C 0.206 175.542 175.328 0.014 0.000 1.121 216 H CA -0.064 55.987 56.048 0.006 0.000 1.406 216 H CB 0.786 30.549 29.762 0.002 0.000 1.456 216 H HN 0.558 nan 8.280 nan 0.000 0.579 217 T N 1.471 116.124 114.554 0.164 0.000 2.861 217 T HA 0.611 4.966 4.350 0.008 0.000 0.287 217 T C -0.382 174.390 174.700 0.120 0.000 1.003 217 T CA -1.331 60.839 62.100 0.117 0.000 0.977 217 T CB 1.653 70.586 68.868 0.108 0.000 0.996 217 T HN 0.410 nan 8.240 nan 0.000 0.448 218 R N 1.913 122.477 120.500 0.105 0.000 2.575 218 R HA 0.283 4.628 4.340 0.008 0.000 0.293 218 R C -1.191 175.189 176.300 0.133 0.000 0.983 218 R CA -0.840 55.331 56.100 0.119 0.000 0.887 218 R CB 1.719 32.072 30.300 0.089 0.000 1.184 218 R HN 0.892 nan 8.270 nan 0.000 0.445 219 Y N 1.329 121.662 120.300 0.054 0.000 2.712 219 Y HA -0.107 4.448 4.550 0.008 0.000 0.333 219 Y C 0.942 176.875 175.900 0.055 0.000 1.225 219 Y CA 0.998 59.128 58.100 0.050 0.000 1.499 219 Y CB 0.775 39.262 38.460 0.044 0.000 1.288 219 Y HN 0.550 nan 8.280 nan 0.000 0.575 220 S N 5.115 120.442 115.700 -0.621 0.000 4.069 220 S HA 0.118 4.593 4.470 0.008 0.000 0.192 220 S C -0.305 174.099 174.600 -0.327 0.000 1.441 220 S CA -0.240 57.741 58.200 -0.364 0.000 0.994 220 S CB -1.382 61.646 63.200 -0.287 0.000 1.456 220 S HN 0.700 nan 8.310 nan 0.000 0.458 221 S N 1.607 117.251 115.700 -0.095 0.000 2.617 221 S HA 0.644 5.119 4.470 0.008 0.000 0.269 221 S C 1.626 176.271 174.600 0.077 0.000 1.292 221 S CA -0.325 57.920 58.200 0.074 0.000 1.010 221 S CB 1.240 64.584 63.200 0.240 0.000 0.944 221 S HN 0.530 nan 8.310 nan 0.000 0.536 222 A N 1.114 123.988 122.820 0.091 0.000 1.903 222 A HA -0.151 4.173 4.320 0.008 0.000 0.219 222 A C 1.933 179.577 177.584 0.100 0.000 1.191 222 A CA 2.095 54.181 52.037 0.081 0.000 0.638 222 A CB -1.624 17.426 19.000 0.084 0.000 0.823 222 A HN 1.078 nan 8.150 nan 0.000 0.451 223 Y N 0.385 120.698 120.300 0.023 0.000 2.145 223 Y HA -0.187 4.368 4.550 0.008 0.000 0.286 223 Y C 2.456 178.363 175.900 0.012 0.000 1.145 223 Y CA 2.151 60.260 58.100 0.016 0.000 1.148 223 Y CB -0.021 38.453 38.460 0.023 0.000 0.981 223 Y HN 0.319 nan 8.280 nan 0.000 0.507 224 E N 0.470 120.784 120.200 0.191 0.000 2.047 224 E HA -0.220 4.135 4.350 0.008 0.000 0.191 224 E C 2.301 178.889 176.600 -0.019 0.000 0.987 224 E CA 1.284 57.737 56.400 0.088 0.000 0.799 224 E CB -0.721 29.066 29.700 0.144 0.000 0.752 224 E HN 0.587 nan 8.360 nan 0.000 0.449 225 L N 1.319 122.536 121.223 -0.011 0.000 2.017 225 L HA -0.203 4.142 4.340 0.008 0.000 0.208 225 L C 2.227 179.065 176.870 -0.053 0.000 1.073 225 L CA 1.559 56.383 54.840 -0.026 0.000 0.745 225 L CB -0.100 41.951 42.059 -0.013 0.000 0.894 225 L HN 0.077 nan 8.230 nan 0.000 0.432 226 E N -0.430 119.727 120.200 -0.073 0.000 2.051 226 E HA -0.196 4.158 4.350 0.008 0.000 0.192 226 E C 2.028 178.543 176.600 -0.142 0.000 0.991 226 E CA 1.122 57.465 56.400 -0.094 0.000 0.799 226 E CB -0.440 29.202 29.700 -0.097 0.000 0.748 226 E HN 0.709 nan 8.360 nan 0.000 0.449 227 G N 1.206 109.871 108.800 -0.225 0.000 2.402 227 G HA2 -0.211 3.753 3.960 0.008 0.000 0.216 227 G HA3 -0.211 3.753 3.960 0.008 0.000 0.216 227 G C 1.721 176.535 174.900 -0.143 0.000 1.162 227 G CA 0.846 45.804 45.100 -0.238 0.000 0.777 227 G HN 0.337 nan 8.290 nan 0.000 0.539 228 A N 0.204 122.959 122.820 -0.109 0.000 1.877 228 A HA 0.047 4.372 4.320 0.008 0.000 0.216 228 A C 2.597 180.141 177.584 -0.067 0.000 1.186 228 A CA 1.878 53.872 52.037 -0.071 0.000 0.620 228 A CB -0.691 18.282 19.000 -0.045 0.000 0.822 228 A HN 0.255 nan 8.150 nan 0.000 0.443 229 V N 0.216 120.087 119.914 -0.070 0.000 2.427 229 V HA -0.258 3.867 4.120 0.008 0.000 0.248 229 V C 2.396 178.448 176.094 -0.069 0.000 1.051 229 V CA 2.291 64.546 62.300 -0.074 0.000 1.048 229 V CB -0.655 31.121 31.823 -0.078 0.000 0.666 229 V HN 0.555 nan 8.190 nan 0.000 0.456 230 K N -0.157 120.204 120.400 -0.066 0.000 2.147 230 K HA -0.118 4.207 4.320 0.008 0.000 0.205 230 K C 2.223 178.793 176.600 -0.051 0.000 1.049 230 K CA 1.147 57.403 56.287 -0.052 0.000 0.936 230 K CB -0.197 32.260 32.500 -0.071 0.000 0.722 230 K HN 0.390 nan 8.250 nan 0.000 0.446 231 R N 0.440 120.903 120.500 -0.060 0.000 2.275 231 R HA 0.120 4.465 4.340 0.008 0.000 0.199 231 R C 0.457 176.730 176.300 -0.045 0.000 0.989 231 R CA -0.036 56.032 56.100 -0.052 0.000 1.016 231 R CB 0.239 30.504 30.300 -0.058 0.000 0.918 231 R HN 0.047 nan 8.270 nan 0.000 0.473 232 A N 0.992 123.782 122.820 -0.050 0.000 2.354 232 A HA 0.101 4.425 4.320 0.008 0.000 0.269 232 A C 0.135 177.692 177.584 -0.046 0.000 1.109 232 A CA -0.471 51.536 52.037 -0.049 0.000 0.800 232 A CB 0.538 19.501 19.000 -0.061 0.000 1.045 232 A HN 0.055 nan 8.150 nan 0.000 0.489 233 D N -0.032 120.345 120.400 -0.039 0.000 2.271 233 D HA 0.094 4.738 4.640 0.008 0.000 0.206 233 D C -0.233 176.042 176.300 -0.041 0.000 0.967 233 D CA 0.992 54.972 54.000 -0.034 0.000 0.867 233 D CB 0.315 41.099 40.800 -0.026 0.000 0.960 233 D HN 0.316 nan 8.370 nan 0.000 0.509 234 L N 0.897 122.090 121.223 -0.049 0.000 2.470 234 L HA 0.339 4.683 4.340 0.008 0.000 0.268 234 L C -1.445 175.385 176.870 -0.066 0.000 0.964 234 L CA -0.744 54.062 54.840 -0.057 0.000 0.839 234 L CB 2.251 44.285 42.059 -0.041 0.000 1.276 234 L HN -0.358 nan 8.230 nan 0.000 0.403 235 V N 6.163 126.021 119.914 -0.093 0.000 2.459 235 V HA 0.559 4.684 4.120 0.008 0.000 0.295 235 V C -0.124 175.987 176.094 0.028 0.000 1.029 235 V CA -0.408 61.850 62.300 -0.070 0.000 0.874 235 V CB 1.766 33.466 31.823 -0.205 0.000 0.985 235 V HN 0.622 nan 8.190 nan 0.000 0.438 236 I N 3.586 124.199 120.570 0.073 0.000 2.382 236 I HA 0.527 4.701 4.170 0.008 0.000 0.286 236 I C 0.746 176.934 176.117 0.118 0.000 1.002 236 I CA -0.268 61.082 61.300 0.084 0.000 1.135 236 I CB 1.744 39.746 38.000 0.004 0.000 1.288 236 I HN 0.734 nan 8.210 nan 0.000 0.448 237 G N 4.365 113.221 108.800 0.093 0.000 2.327 237 G HA2 0.557 4.521 3.960 0.008 0.000 0.302 237 G HA3 0.557 4.521 3.960 0.008 0.000 0.302 237 G C 0.153 174.950 174.900 -0.171 0.000 1.113 237 G CA -0.235 44.781 45.100 -0.141 0.000 0.921 237 G HN 0.781 nan 8.290 nan 0.000 0.425 238 A N 2.675 125.442 122.820 -0.089 0.000 2.585 238 A HA 0.505 4.830 4.320 0.008 0.000 0.281 238 A C 0.431 177.988 177.584 -0.045 0.000 0.945 238 A CA 0.016 52.015 52.037 -0.063 0.000 1.031 238 A CB -0.079 18.907 19.000 -0.024 0.000 1.221 238 A HN 1.487 nan 8.150 nan 0.000 0.496 239 V N -1.737 118.138 119.914 -0.064 0.000 2.904 239 V HA 0.873 4.998 4.120 0.008 0.000 0.305 239 V C -0.407 175.662 176.094 -0.041 0.000 1.067 239 V CA -0.754 61.521 62.300 -0.041 0.000 1.044 239 V CB 1.411 33.211 31.823 -0.038 0.000 1.050 239 V HN 0.627 nan 8.190 nan 0.000 0.475 240 L N 4.495 125.706 121.223 -0.021 0.000 2.543 240 L HA 0.722 5.067 4.340 0.008 0.000 0.265 240 L C -0.666 176.201 176.870 -0.005 0.000 0.945 240 L CA -0.418 54.413 54.840 -0.016 0.000 0.869 240 L CB 2.114 44.169 42.059 -0.006 0.000 1.294 240 L HN 0.981 nan 8.230 nan 0.000 0.405 241 V N 3.190 123.100 119.914 -0.005 0.000 2.370 241 V HA 0.739 4.864 4.120 0.008 0.000 0.283 241 V C -2.412 173.685 176.094 0.005 0.000 1.023 241 V CA -2.018 60.283 62.300 0.002 0.000 0.857 241 V CB 0.769 32.592 31.823 0.001 0.000 0.985 241 V HN 0.733 nan 8.190 nan 0.000 0.443 242 P HA 0.271 nan 4.420 nan 0.000 0.261 242 P C 1.130 178.437 177.300 0.011 0.000 1.183 242 P CA 1.705 64.813 63.100 0.014 0.000 0.761 242 P CB 0.756 32.466 31.700 0.017 0.000 0.785 243 G N 1.719 110.526 108.800 0.012 0.000 2.189 243 G HA2 -0.121 3.844 3.960 0.008 0.000 0.267 243 G HA3 -0.121 3.844 3.960 0.008 0.000 0.267 243 G C 0.313 175.215 174.900 0.004 0.000 0.975 243 G CA 0.172 45.277 45.100 0.008 0.000 0.644 243 G HN 0.900 nan 8.290 nan 0.000 0.537 244 A N -0.712 122.109 122.820 0.002 0.000 2.430 244 A HA 0.798 5.123 4.320 0.008 0.000 0.300 244 A C 0.184 177.764 177.584 -0.007 0.000 1.124 244 A CA -0.556 51.480 52.037 -0.002 0.000 0.766 244 A CB 1.176 20.176 19.000 -0.000 0.000 1.328 244 A HN 0.211 nan 8.150 nan 0.000 0.424 245 K N 0.668 121.062 120.400 -0.009 0.000 2.258 245 K HA 0.438 4.763 4.320 0.008 0.000 0.264 245 K C 0.379 176.968 176.600 -0.018 0.000 1.007 245 K CA 0.085 56.362 56.287 -0.016 0.000 0.941 245 K CB 1.059 33.550 32.500 -0.015 0.000 0.966 245 K HN 0.817 nan 8.250 nan 0.000 0.480 246 A N 4.280 127.083 122.820 -0.030 0.000 2.524 246 A HA 0.151 4.475 4.320 0.008 0.000 0.250 246 A C -1.954 175.619 177.584 -0.019 0.000 1.078 246 A CA -0.971 51.044 52.037 -0.036 0.000 0.761 246 A CB -0.543 18.416 19.000 -0.067 0.000 1.012 246 A HN 0.384 nan 8.150 nan 0.000 0.500 247 P HA 0.125 nan 4.420 nan 0.000 0.271 247 P C -0.817 176.496 177.300 0.023 0.000 1.216 247 P CA -0.171 62.934 63.100 0.008 0.000 0.776 247 P CB 0.591 32.296 31.700 0.008 0.000 0.881 248 K N 3.636 124.062 120.400 0.043 0.000 2.150 248 K HA 0.189 4.514 4.320 0.008 0.000 0.261 248 K C 1.004 177.661 176.600 0.094 0.000 1.127 248 K CA -0.200 56.136 56.287 0.080 0.000 0.989 248 K CB -0.176 32.375 32.500 0.084 0.000 1.475 248 K HN 0.494 nan 8.250 nan 0.000 0.391 249 L N 0.556 121.846 121.223 0.111 0.000 2.446 249 L HA 0.046 4.391 4.340 0.008 0.000 0.219 249 L C 0.531 177.476 176.870 0.125 0.000 1.116 249 L CA 0.311 55.211 54.840 0.101 0.000 0.844 249 L CB 0.280 42.388 42.059 0.082 0.000 0.970 249 L HN 0.037 nan 8.230 nan 0.000 0.457 250 V N 0.511 120.543 119.914 0.196 0.000 2.326 250 V HA 0.211 4.336 4.120 0.008 0.000 0.281 250 V C 0.328 176.513 176.094 0.150 0.000 1.015 250 V CA -0.678 61.706 62.300 0.140 0.000 0.823 250 V CB 1.223 33.076 31.823 0.050 0.000 1.009 250 V HN 0.258 nan 8.190 nan 0.000 0.436 251 S N 3.547 119.311 115.700 0.108 0.000 2.603 251 S HA 0.246 4.721 4.470 0.008 0.000 0.268 251 S C 1.002 175.673 174.600 0.120 0.000 1.317 251 S CA -0.538 57.727 58.200 0.110 0.000 1.012 251 S CB 0.914 64.163 63.200 0.082 0.000 0.926 251 S HN 0.582 nan 8.310 nan 0.000 0.539 252 N N 1.562 120.334 118.700 0.121 0.000 2.223 252 N HA -0.109 4.636 4.740 0.008 0.000 0.185 252 N C 1.836 177.443 175.510 0.162 0.000 1.016 252 N CA 1.401 54.539 53.050 0.147 0.000 0.863 252 N CB -0.817 37.730 38.487 0.099 0.000 0.983 252 N HN 0.729 nan 8.380 nan 0.000 0.429 253 S N 0.352 116.101 115.700 0.081 0.000 2.382 253 S HA -0.051 4.423 4.470 0.008 0.000 0.228 253 S C 1.783 176.369 174.600 -0.024 0.000 1.027 253 S CA 0.494 58.689 58.200 -0.009 0.000 0.991 253 S CB -0.196 63.015 63.200 0.019 0.000 0.823 253 S HN 0.224 nan 8.310 nan 0.000 0.469 254 L N 1.698 122.957 121.223 0.059 0.000 2.056 254 L HA 0.097 4.442 4.340 0.008 0.000 0.207 254 L C 2.287 179.188 176.870 0.053 0.000 1.078 254 L CA 1.618 56.512 54.840 0.090 0.000 0.749 254 L CB -0.968 41.128 42.059 0.061 0.000 0.901 254 L HN 0.212 nan 8.230 nan 0.000 0.433 255 V N 0.331 120.282 119.914 0.063 0.000 2.490 255 V HA -0.272 3.853 4.120 0.008 0.000 0.250 255 V C 2.775 178.889 176.094 0.033 0.000 1.061 255 V CA 1.448 63.804 62.300 0.094 0.000 1.064 255 V CB -1.361 30.586 31.823 0.207 0.000 0.670 255 V HN 0.607 nan 8.190 nan 0.000 0.461 256 A N -1.080 121.642 122.820 -0.164 0.000 2.067 256 A HA -0.213 4.112 4.320 0.008 0.000 0.219 256 A C 1.866 179.250 177.584 -0.333 0.000 1.158 256 A CA 1.572 53.302 52.037 -0.512 0.000 0.661 256 A CB -0.736 17.703 19.000 -0.934 0.000 0.801 256 A HN 0.734 nan 8.150 nan 0.000 0.452 257 H N -1.588 117.417 119.070 -0.108 0.000 2.539 257 H HA 0.295 4.856 4.556 0.008 0.000 0.267 257 H C 0.607 175.898 175.328 -0.061 0.000 0.982 257 H CA -0.362 55.639 56.048 -0.080 0.000 1.146 257 H CB 0.018 29.738 29.762 -0.070 0.000 1.382 257 H HN 0.415 nan 8.280 nan 0.000 0.577 258 M N 0.851 120.478 119.600 0.045 0.000 2.202 258 M HA 0.130 4.615 4.480 0.008 0.000 0.316 258 M C 0.197 176.501 176.300 0.007 0.000 1.138 258 M CA -0.121 55.188 55.300 0.015 0.000 1.151 258 M CB 0.908 33.507 32.600 -0.001 0.000 1.422 258 M HN 0.037 nan 8.290 nan 0.000 0.471 259 K N 1.449 121.846 120.400 -0.004 0.000 2.401 259 K HA 0.181 4.506 4.320 0.008 0.000 0.278 259 K C -2.407 174.193 176.600 -0.000 0.000 1.018 259 K CA -1.352 54.932 56.287 -0.005 0.000 0.981 259 K CB -0.440 32.053 32.500 -0.012 0.000 0.933 259 K HN 0.229 nan 8.250 nan 0.000 0.477 260 P HA -0.066 nan 4.420 nan 0.000 0.264 260 P C 0.551 177.855 177.300 0.007 0.000 1.193 260 P CA 0.820 63.924 63.100 0.007 0.000 0.763 260 P CB 0.580 32.283 31.700 0.005 0.000 0.810 261 G N 1.854 110.663 108.800 0.014 0.000 2.157 261 G HA2 -0.157 3.807 3.960 0.008 0.000 0.248 261 G HA3 -0.157 3.807 3.960 0.008 0.000 0.248 261 G C 0.447 175.353 174.900 0.011 0.000 0.979 261 G CA -0.088 45.020 45.100 0.015 0.000 0.650 261 G HN 0.838 nan 8.290 nan 0.000 0.529 262 A N -0.509 122.313 122.820 0.004 0.000 2.483 262 A HA 0.626 4.951 4.320 0.008 0.000 0.238 262 A C 0.556 178.132 177.584 -0.013 0.000 1.070 262 A CA 0.702 52.731 52.037 -0.013 0.000 0.770 262 A CB 0.829 19.812 19.000 -0.027 0.000 1.008 262 A HN 1.212 nan 8.150 nan 0.000 0.497 263 V N 2.492 122.386 119.914 -0.034 0.000 2.513 263 V HA 0.485 4.609 4.120 0.008 0.000 0.299 263 V C -0.595 175.425 176.094 -0.123 0.000 1.035 263 V CA -0.324 61.952 62.300 -0.040 0.000 0.889 263 V CB 1.306 33.130 31.823 0.002 0.000 0.988 263 V HN 0.683 nan 8.190 nan 0.000 0.440 264 L N 5.106 126.207 121.223 -0.202 0.000 2.372 264 L HA 0.554 4.899 4.340 0.008 0.000 0.273 264 L C -0.506 176.297 176.870 -0.113 0.000 0.989 264 L CA -0.157 54.471 54.840 -0.353 0.000 0.841 264 L CB 2.011 43.458 42.059 -1.020 0.000 1.225 264 L HN 0.396 nan 8.230 nan 0.000 0.414 265 V N 1.852 121.804 119.914 0.065 0.000 2.347 265 V HA 0.314 4.439 4.120 0.008 0.000 0.280 265 V C -0.425 175.736 176.094 0.112 0.000 1.021 265 V CA -0.512 61.848 62.300 0.100 0.000 0.847 265 V CB 1.502 33.303 31.823 -0.038 0.000 0.990 265 V HN 0.567 nan 8.190 nan 0.000 0.444 266 D N 4.429 124.831 120.400 0.003 0.000 2.456 266 D HA 0.357 5.002 4.640 0.008 0.000 0.219 266 D C 1.076 177.274 176.300 -0.170 0.000 1.126 266 D CA -0.168 53.619 54.000 -0.355 0.000 0.890 266 D CB 1.112 41.622 40.800 -0.483 0.000 1.025 266 D HN 0.465 nan 8.370 nan 0.000 0.511 267 I N 1.856 122.337 120.570 -0.148 0.000 2.361 267 I HA -0.203 3.972 4.170 0.008 0.000 0.251 267 I C 2.044 178.091 176.117 -0.117 0.000 1.133 267 I CA 0.672 61.920 61.300 -0.086 0.000 1.413 267 I CB -0.009 37.955 38.000 -0.060 0.000 1.073 267 I HN 0.339 nan 8.210 nan 0.000 0.424 268 A N 0.443 123.154 122.820 -0.183 0.000 2.259 268 A HA 0.002 4.327 4.320 0.008 0.000 0.208 268 A C 2.026 179.521 177.584 -0.148 0.000 1.201 268 A CA 0.177 52.118 52.037 -0.161 0.000 0.824 268 A CB -0.638 18.253 19.000 -0.183 0.000 0.838 268 A HN 0.372 nan 8.150 nan 0.000 0.485 269 I N 1.210 121.695 120.570 -0.142 0.000 2.399 269 I HA -0.242 3.932 4.170 0.008 0.000 0.254 269 I C 1.666 177.724 176.117 -0.098 0.000 1.146 269 I CA 2.018 63.256 61.300 -0.102 0.000 1.412 269 I CB -0.175 37.781 38.000 -0.073 0.000 1.076 269 I HN 0.516 nan 8.210 nan 0.000 0.432 270 D N -0.558 119.773 120.400 -0.113 0.000 2.378 270 D HA -0.157 4.487 4.640 0.008 0.000 0.227 270 D C 1.166 177.391 176.300 -0.126 0.000 1.012 270 D CA 0.714 54.631 54.000 -0.137 0.000 0.905 270 D CB -0.220 40.478 40.800 -0.170 0.000 0.895 270 D HN 0.483 nan 8.370 nan 0.000 0.532 271 Q N -0.809 118.933 119.800 -0.097 0.000 1.983 271 Q HA 0.275 4.619 4.340 0.008 0.000 0.204 271 Q C 0.235 176.201 176.000 -0.057 0.000 0.789 271 Q CA 0.100 55.859 55.803 -0.074 0.000 1.007 271 Q CB 1.683 30.383 28.738 -0.064 0.000 1.229 271 Q HN 0.349 nan 8.270 nan 0.000 0.431 272 G N -0.054 108.713 108.800 -0.055 0.000 4.775 272 G HA2 0.478 4.442 3.960 0.008 0.000 0.222 272 G HA3 0.478 4.442 3.960 0.008 0.000 0.222 272 G C -0.044 174.829 174.900 -0.044 0.000 0.974 272 G CA 0.113 45.180 45.100 -0.054 0.000 0.614 272 G HN 0.287 nan 8.290 nan 0.000 0.427 273 G N -0.869 107.883 108.800 -0.080 0.000 3.069 273 G HA2 0.193 4.158 3.960 0.008 0.000 0.686 273 G HA3 0.193 4.158 3.960 0.008 0.000 0.686 273 G C 0.679 175.502 174.900 -0.127 0.000 1.161 273 G CA -0.072 44.961 45.100 -0.111 0.000 0.804 273 G HN 1.678 nan 8.290 nan 0.000 0.608 274 C N 0.970 120.097 119.300 -0.288 0.000 2.906 274 C HA 0.701 5.166 4.460 0.008 0.000 0.274 274 C C 0.904 175.897 174.990 0.006 0.000 1.257 274 C CA -0.967 57.941 59.018 -0.184 0.000 1.695 274 C CB -1.760 25.852 27.740 -0.214 0.000 1.958 274 C HN 0.509 nan 8.230 nan 0.000 0.619 275 F N 1.328 121.306 119.950 0.047 0.000 2.443 275 F HA 0.348 4.880 4.527 0.008 0.000 0.335 275 F C 1.689 177.590 175.800 0.168 0.000 1.104 275 F CA -0.780 57.283 58.000 0.105 0.000 1.013 275 F CB 0.935 39.994 39.000 0.099 0.000 1.136 275 F HN 0.110 nan 8.300 nan 0.000 0.470 276 E N 2.447 122.856 120.200 0.348 0.000 2.097 276 E HA -0.175 4.180 4.350 0.008 0.000 0.196 276 E C 2.001 178.738 176.600 0.230 0.000 1.000 276 E CA 1.389 57.923 56.400 0.223 0.000 0.804 276 E CB -0.091 29.704 29.700 0.158 0.000 0.740 276 E HN 0.935 nan 8.360 nan 0.000 0.454 277 G N 0.073 109.066 108.800 0.321 0.000 2.985 277 G HA2 -0.001 3.964 3.960 0.008 0.000 0.209 277 G HA3 -0.001 3.964 3.960 0.008 0.000 0.209 277 G C 0.257 175.369 174.900 0.353 0.000 1.165 277 G CA -0.191 45.006 45.100 0.162 0.000 0.776 277 G HN 0.023 nan 8.290 nan 0.000 0.541 278 S N 0.422 116.452 115.700 0.550 0.000 2.549 278 S HA 0.548 5.022 4.470 0.008 0.000 0.279 278 S C 0.265 175.036 174.600 0.286 0.000 1.321 278 S CA -0.239 58.293 58.200 0.553 0.000 1.054 278 S CB 0.929 64.349 63.200 0.367 0.000 0.899 278 S HN 0.724 nan 8.310 nan 0.000 0.497 279 R N 2.112 122.772 120.500 0.268 0.000 2.710 279 R HA 0.578 4.923 4.340 0.008 0.000 0.270 279 R C -3.498 172.824 176.300 0.037 0.000 1.021 279 R CA -2.056 54.066 56.100 0.036 0.000 0.889 279 R CB -0.472 29.750 30.300 -0.129 0.000 1.243 279 R HN 0.220 nan 8.270 nan 0.000 0.464 280 P HA 0.053 nan 4.420 nan 0.000 0.267 280 P C -0.598 176.663 177.300 -0.065 0.000 1.209 280 P CA 0.054 63.123 63.100 -0.051 0.000 0.763 280 P CB 0.881 32.534 31.700 -0.078 0.000 0.816 281 T N 0.024 114.538 114.554 -0.067 0.000 2.948 281 T HA 0.685 5.040 4.350 0.008 0.000 0.285 281 T C 0.268 174.851 174.700 -0.196 0.000 1.019 281 T CA -0.560 61.486 62.100 -0.089 0.000 1.013 281 T CB 1.309 70.147 68.868 -0.050 0.000 1.117 281 T HN 0.501 nan 8.240 nan 0.000 0.533 282 T N -1.786 112.668 114.554 -0.165 0.000 2.927 282 T HA 0.435 4.789 4.350 0.008 0.000 0.286 282 T C 0.355 174.915 174.700 -0.232 0.000 1.040 282 T CA -0.897 61.081 62.100 -0.204 0.000 1.010 282 T CB 0.760 69.590 68.868 -0.063 0.000 1.177 282 T HN 0.577 nan 8.240 nan 0.000 0.546 283 Y N -0.219 120.048 120.300 -0.055 0.000 2.497 283 Y HA -0.012 4.543 4.550 0.008 0.000 0.292 283 Y C 2.155 178.030 175.900 -0.041 0.000 1.137 283 Y CA 0.573 58.657 58.100 -0.026 0.000 1.285 283 Y CB 0.000 38.462 38.460 0.003 0.000 0.991 283 Y HN 0.621 nan 8.280 nan 0.000 0.556 284 D N -1.365 119.044 120.400 0.015 0.000 2.201 284 D HA -0.034 4.611 4.640 0.008 0.000 0.209 284 D C 0.022 176.076 176.300 -0.410 0.000 0.961 284 D CA 1.252 55.131 54.000 -0.201 0.000 0.861 284 D CB -0.024 40.604 40.800 -0.286 0.000 0.997 284 D HN 0.359 nan 8.370 nan 0.000 0.486 285 H N -0.448 118.648 119.070 0.044 0.000 2.423 285 H HA 0.207 4.768 4.556 0.008 0.000 0.237 285 H C -1.667 173.661 175.328 -0.000 0.000 1.391 285 H CA -1.207 54.866 56.048 0.042 0.000 1.453 285 H CB 1.679 31.461 29.762 0.033 0.000 1.484 285 H HN 0.023 nan 8.280 nan 0.000 0.505 286 P HA -0.086 nan 4.420 nan 0.000 0.222 286 P C 0.416 177.593 177.300 -0.205 0.000 1.153 286 P CA 0.834 63.817 63.100 -0.194 0.000 0.798 286 P CB 0.541 32.166 31.700 -0.125 0.000 0.796 287 T N -1.769 112.791 114.554 0.010 0.000 2.908 287 T HA 0.662 5.017 4.350 0.008 0.000 0.290 287 T C -0.568 174.241 174.700 0.181 0.000 1.034 287 T CA -0.843 61.272 62.100 0.026 0.000 1.010 287 T CB 1.780 70.642 68.868 -0.010 0.000 1.068 287 T HN 0.060 nan 8.240 nan 0.000 0.481 288 F N -0.803 119.176 119.950 0.049 0.000 2.626 288 F HA 0.883 5.415 4.527 0.008 0.000 0.311 288 F C -0.565 175.236 175.800 0.001 0.000 1.088 288 F CA -1.937 56.068 58.000 0.007 0.000 0.949 288 F CB 0.944 39.921 39.000 -0.039 0.000 1.322 288 F HN 0.857 nan 8.300 nan 0.000 0.461 289 A N 1.673 124.549 122.820 0.093 0.000 2.366 289 A HA 0.605 4.930 4.320 0.008 0.000 0.272 289 A C -0.731 176.796 177.584 -0.096 0.000 1.135 289 A CA -0.243 51.776 52.037 -0.031 0.000 0.804 289 A CB 0.660 19.665 19.000 0.009 0.000 1.064 289 A HN 1.758 nan 8.150 nan 0.000 0.499 290 V N 5.055 124.794 119.914 -0.292 0.000 2.443 290 V HA 0.605 4.730 4.120 0.008 0.000 0.293 290 V C 0.377 176.332 176.094 -0.231 0.000 1.021 290 V CA -0.283 61.775 62.300 -0.403 0.000 0.848 290 V CB 0.032 31.384 31.823 -0.785 0.000 0.998 290 V HN 1.150 nan 8.190 nan 0.000 0.424 291 H N 3.645 122.653 119.070 -0.103 0.000 1.452 291 H HA -0.199 4.362 4.556 0.008 0.000 0.090 291 H C 0.088 175.389 175.328 -0.045 0.000 0.973 291 H CA 1.717 57.725 56.048 -0.067 0.000 1.901 291 H CB -0.870 28.851 29.762 -0.069 0.000 2.257 291 H HN 0.856 nan 8.280 nan 0.000 0.961 292 D N 1.925 122.399 120.400 0.125 0.000 2.538 292 D HA 0.205 4.850 4.640 0.008 0.000 0.234 292 D C 0.022 176.350 176.300 0.046 0.000 1.191 292 D CA 0.443 54.477 54.000 0.056 0.000 0.828 292 D CB 0.156 40.976 40.800 0.034 0.000 0.981 292 D HN 0.134 nan 8.370 nan 0.000 0.490 293 T N 0.229 114.814 114.554 0.051 0.000 2.900 293 T HA 0.472 4.826 4.350 0.008 0.000 0.295 293 T C -0.387 174.348 174.700 0.059 0.000 1.044 293 T CA -0.525 61.616 62.100 0.067 0.000 0.995 293 T CB 1.861 70.804 68.868 0.126 0.000 1.072 293 T HN -0.060 nan 8.240 nan 0.000 0.473 294 L N 3.442 124.707 121.223 0.070 0.000 2.272 294 L HA 0.529 4.873 4.340 0.008 0.000 0.289 294 L C -0.930 175.997 176.870 0.096 0.000 1.032 294 L CA -0.693 54.175 54.840 0.046 0.000 0.810 294 L CB 0.606 42.692 42.059 0.046 0.000 1.205 294 L HN 0.509 nan 8.230 nan 0.000 0.422 295 F N 2.949 122.641 119.950 -0.430 0.000 2.404 295 F HA 0.315 4.847 4.527 0.007 0.000 0.339 295 F C -0.184 175.426 175.800 -0.316 0.000 1.105 295 F CA -0.662 57.058 58.000 -0.466 0.000 1.087 295 F CB 1.035 39.460 39.000 -0.958 0.000 1.143 295 F HN 0.234 nan 8.300 nan 0.000 0.491 296 Y N 2.831 123.049 120.300 -0.136 0.000 2.326 296 Y HA 0.505 5.060 4.550 0.008 0.000 0.331 296 Y C -1.041 174.843 175.900 -0.027 0.000 0.962 296 Y CA -0.866 57.169 58.100 -0.108 0.000 1.167 296 Y CB 1.141 39.496 38.460 -0.175 0.000 1.148 296 Y HN 0.573 nan 8.280 nan 0.000 0.463 297 C N 7.305 126.535 119.300 -0.117 0.000 3.445 297 C HA 0.425 4.890 4.460 0.008 0.000 0.213 297 C C -0.436 174.440 174.990 -0.190 0.000 1.319 297 C CA -1.122 57.880 59.018 -0.028 0.000 1.402 297 C CB -1.065 26.761 27.740 0.143 0.000 1.819 297 C HN 0.684 nan 8.230 nan 0.000 0.491 298 V N 0.931 120.672 119.914 -0.289 0.000 2.427 298 V HA 0.849 4.974 4.120 0.008 0.000 0.286 298 V C 0.673 176.662 176.094 -0.176 0.000 1.034 298 V CA 0.256 62.360 62.300 -0.328 0.000 0.893 298 V CB 1.549 33.012 31.823 -0.599 0.000 0.982 298 V HN 0.655 nan 8.190 nan 0.000 0.452 299 A N 4.194 126.905 122.820 -0.181 0.000 2.169 299 A HA 0.264 4.588 4.320 0.008 0.000 0.212 299 A C 0.959 178.477 177.584 -0.110 0.000 1.153 299 A CA 0.426 52.384 52.037 -0.131 0.000 0.756 299 A CB -0.372 18.548 19.000 -0.132 0.000 0.813 299 A HN 0.870 nan 8.150 nan 0.000 0.471 300 N N -0.337 118.305 118.700 -0.098 0.000 2.696 300 N HA 0.290 5.034 4.740 0.008 0.000 0.308 300 N C 0.451 176.025 175.510 0.106 0.000 1.915 300 N CA -0.097 52.946 53.050 -0.013 0.000 0.906 300 N CB 0.747 39.240 38.487 0.011 0.000 1.284 300 N HN 0.365 nan 8.380 nan 0.000 0.488 301 M N 0.392 120.046 119.600 0.090 0.000 2.080 301 M HA -0.081 4.404 4.480 0.008 0.000 0.260 301 M C -0.719 175.699 176.300 0.197 0.000 1.068 301 M CA 2.094 57.507 55.300 0.189 0.000 1.109 301 M CB -1.232 31.451 32.600 0.138 0.000 1.342 301 M HN 0.042 nan 8.290 nan 0.000 0.405 302 P HA -0.092 nan 4.420 nan 0.000 0.219 302 P C 0.903 178.276 177.300 0.121 0.000 1.146 302 P CA 1.573 64.738 63.100 0.108 0.000 0.808 302 P CB -0.245 31.504 31.700 0.082 0.000 0.779 303 A N -0.557 122.341 122.820 0.130 0.000 2.076 303 A HA -0.181 4.144 4.320 0.008 0.000 0.220 303 A C 2.267 179.884 177.584 0.055 0.000 1.160 303 A CA 1.836 53.928 52.037 0.091 0.000 0.653 303 A CB -1.492 17.540 19.000 0.054 0.000 0.801 303 A HN 0.145 nan 8.150 nan 0.000 0.455 304 S N -0.990 114.747 115.700 0.062 0.000 2.419 304 S HA -0.034 4.441 4.470 0.008 0.000 0.233 304 S C 0.943 175.566 174.600 0.038 0.000 1.016 304 S CA 1.306 59.485 58.200 -0.035 0.000 0.974 304 S CB -0.264 62.987 63.200 0.085 0.000 0.786 304 S HN 0.937 nan 8.310 nan 0.000 0.492 305 V N -0.893 119.067 119.914 0.077 0.000 2.405 305 V HA 0.363 4.488 4.120 0.008 0.000 0.253 305 V C -2.202 173.949 176.094 0.095 0.000 0.963 305 V CA -1.657 60.682 62.300 0.066 0.000 1.003 305 V CB 0.805 32.658 31.823 0.051 0.000 1.251 305 V HN 0.009 nan 8.190 nan 0.000 0.520 306 P HA -0.151 nan 4.420 nan 0.000 0.218 306 P C 1.478 178.870 177.300 0.152 0.000 1.149 306 P CA 1.352 64.547 63.100 0.159 0.000 0.817 306 P CB 0.557 32.388 31.700 0.218 0.000 0.785 307 K N -0.384 120.082 120.400 0.109 0.000 2.097 307 K HA -0.076 4.249 4.320 0.008 0.000 0.205 307 K C 1.903 178.573 176.600 0.117 0.000 1.050 307 K CA 1.691 58.046 56.287 0.113 0.000 0.938 307 K CB -0.319 32.188 32.500 0.011 0.000 0.718 307 K HN 0.053 nan 8.250 nan 0.000 0.442 308 T N 0.154 114.750 114.554 0.071 0.000 2.701 308 T HA -0.072 4.283 4.350 0.008 0.000 0.263 308 T C 2.013 176.801 174.700 0.145 0.000 1.040 308 T CA 1.538 63.682 62.100 0.073 0.000 1.147 308 T CB -0.199 68.694 68.868 0.042 0.000 0.865 308 T HN 0.171 nan 8.240 nan 0.000 0.426 309 S N 1.106 116.890 115.700 0.139 0.000 2.368 309 S HA -0.122 4.353 4.470 0.008 0.000 0.225 309 S C 2.404 177.098 174.600 0.157 0.000 1.030 309 S CA 1.417 59.701 58.200 0.140 0.000 0.999 309 S CB -0.717 62.562 63.200 0.131 0.000 0.844 309 S HN 0.518 nan 8.310 nan 0.000 0.459 310 T N 0.997 115.661 114.554 0.183 0.000 2.684 310 T HA -0.135 4.220 4.350 0.008 0.000 0.267 310 T C 1.490 176.243 174.700 0.090 0.000 1.036 310 T CA 1.590 63.772 62.100 0.137 0.000 1.148 310 T CB -0.483 68.473 68.868 0.147 0.000 0.863 310 T HN 0.486 nan 8.240 nan 0.000 0.436 311 Y N 1.015 121.341 120.300 0.044 0.000 2.200 311 Y HA 0.037 4.592 4.550 0.008 0.000 0.290 311 Y C 2.732 178.648 175.900 0.027 0.000 1.137 311 Y CA 0.631 58.750 58.100 0.032 0.000 1.163 311 Y CB -0.452 38.022 38.460 0.024 0.000 0.988 311 Y HN 0.190 nan 8.280 nan 0.000 0.518 312 A N -0.093 122.839 122.820 0.188 0.000 1.877 312 A HA -0.202 4.123 4.320 0.008 0.000 0.216 312 A C 2.120 179.744 177.584 0.067 0.000 1.186 312 A CA 1.756 53.862 52.037 0.116 0.000 0.620 312 A CB -1.019 18.045 19.000 0.107 0.000 0.822 312 A HN 0.424 nan 8.150 nan 0.000 0.443 313 L N 0.398 121.654 121.223 0.055 0.000 2.005 313 L HA -0.112 4.233 4.340 0.008 0.000 0.207 313 L C 2.771 179.573 176.870 -0.114 0.000 1.072 313 L CA 3.053 57.881 54.840 -0.020 0.000 0.744 313 L CB -1.086 40.985 42.059 0.019 0.000 0.895 313 L HN 0.562 nan 8.230 nan 0.000 0.433 314 T N -3.382 111.119 114.554 -0.089 0.000 2.915 314 T HA -0.103 4.252 4.350 0.008 0.000 0.269 314 T C 1.776 176.434 174.700 -0.070 0.000 1.071 314 T CA 1.150 63.180 62.100 -0.117 0.000 1.132 314 T CB -0.623 68.171 68.868 -0.124 0.000 0.878 314 T HN 0.314 nan 8.240 nan 0.000 0.479 315 N N 2.291 120.978 118.700 -0.022 0.000 2.142 315 N HA 0.096 4.841 4.740 0.008 0.000 0.186 315 N C 2.239 177.756 175.510 0.010 0.000 1.023 315 N CA 1.513 54.570 53.050 0.012 0.000 0.852 315 N CB -0.834 37.685 38.487 0.052 0.000 0.998 315 N HN 0.623 nan 8.380 nan 0.000 0.424 316 A N 0.425 123.244 122.820 -0.002 0.000 1.898 316 A HA -0.128 4.197 4.320 0.008 0.000 0.216 316 A C 2.336 179.949 177.584 0.048 0.000 1.181 316 A CA 2.250 54.299 52.037 0.020 0.000 0.620 316 A CB -1.131 17.865 19.000 -0.006 0.000 0.819 316 A HN 0.505 nan 8.150 nan 0.000 0.442 317 T N -3.144 111.357 114.554 -0.089 0.000 2.995 317 T HA -0.061 4.294 4.350 0.008 0.000 0.269 317 T C 1.856 176.638 174.700 0.138 0.000 1.091 317 T CA 1.303 63.361 62.100 -0.070 0.000 1.128 317 T CB -0.418 68.164 68.868 -0.476 0.000 0.891 317 T HN 0.336 nan 8.240 nan 0.000 0.492 318 M N 1.905 121.536 119.600 0.052 0.000 2.088 318 M HA -0.064 4.421 4.480 0.008 0.000 0.256 318 M C -0.911 175.419 176.300 0.049 0.000 1.071 318 M CA 2.205 57.533 55.300 0.047 0.000 1.097 318 M CB -0.859 31.749 32.600 0.012 0.000 1.315 318 M HN 0.206 nan 8.290 nan 0.000 0.406 319 P HA -0.159 nan 4.420 nan 0.000 0.216 319 P C 0.845 178.060 177.300 -0.143 0.000 1.150 319 P CA 1.688 64.705 63.100 -0.138 0.000 0.837 319 P CB -0.426 31.091 31.700 -0.306 0.000 0.786 320 Y N -0.676 119.680 120.300 0.094 0.000 2.220 320 Y HA -0.119 4.436 4.550 0.008 0.000 0.291 320 Y C 2.569 178.530 175.900 0.102 0.000 1.129 320 Y CA 0.625 58.797 58.100 0.119 0.000 1.161 320 Y CB -1.450 37.166 38.460 0.260 0.000 0.997 320 Y HN -0.281 nan 8.280 nan 0.000 0.522 321 V N 0.442 120.568 119.914 0.353 0.000 2.287 321 V HA -0.321 3.804 4.120 0.008 0.000 0.248 321 V C 2.252 178.378 176.094 0.054 0.000 1.053 321 V CA 1.849 64.284 62.300 0.225 0.000 1.027 321 V CB -0.818 31.125 31.823 0.200 0.000 0.646 321 V HN 0.403 nan 8.190 nan 0.000 0.447 322 L N -0.531 120.714 121.223 0.036 0.000 2.046 322 L HA -0.154 4.191 4.340 0.008 0.000 0.208 322 L C 2.738 179.604 176.870 -0.008 0.000 1.077 322 L CA 1.370 56.205 54.840 -0.008 0.000 0.747 322 L CB -0.652 41.411 42.059 0.008 0.000 0.896 322 L HN 0.315 nan 8.230 nan 0.000 0.432 323 E N 0.239 120.458 120.200 0.033 0.000 2.072 323 E HA -0.152 4.203 4.350 0.008 0.000 0.191 323 E C 2.381 179.029 176.600 0.079 0.000 0.985 323 E CA 1.043 57.505 56.400 0.102 0.000 0.801 323 E CB -0.296 29.458 29.700 0.090 0.000 0.750 323 E HN 0.461 nan 8.360 nan 0.000 0.452 324 L N 0.577 121.807 121.223 0.012 0.000 2.012 324 L HA -0.209 4.136 4.340 0.008 0.000 0.210 324 L C 2.544 179.376 176.870 -0.064 0.000 1.073 324 L CA 1.395 56.218 54.840 -0.028 0.000 0.748 324 L CB -0.541 41.455 42.059 -0.105 0.000 0.891 324 L HN 0.071 nan 8.230 nan 0.000 0.431 325 A N -0.283 122.443 122.820 -0.157 0.000 1.877 325 A HA -0.232 4.093 4.320 0.008 0.000 0.216 325 A C 1.958 179.402 177.584 -0.233 0.000 1.186 325 A CA 2.009 53.821 52.037 -0.374 0.000 0.620 325 A CB -0.587 17.961 19.000 -0.754 0.000 0.822 325 A HN 0.341 nan 8.150 nan 0.000 0.443 326 D N -1.219 119.093 120.400 -0.147 0.000 2.144 326 D HA -0.096 4.549 4.640 0.008 0.000 0.199 326 D C 1.328 177.390 176.300 -0.396 0.000 0.984 326 D CA 1.305 55.178 54.000 -0.212 0.000 0.834 326 D CB -0.176 40.345 40.800 -0.466 0.000 0.955 326 D HN 0.654 nan 8.370 nan 0.000 0.465 327 H N -1.584 117.493 119.070 0.012 0.000 3.170 327 H HA 0.401 4.962 4.556 0.008 0.000 0.264 327 H C 1.136 176.427 175.328 -0.062 0.000 1.113 327 H CA 0.602 56.635 56.048 -0.025 0.000 1.194 327 H CB 1.044 30.781 29.762 -0.042 0.000 1.553 327 H HN 0.089 nan 8.280 nan 0.000 0.538 328 G N 1.531 110.353 108.800 0.036 0.000 2.787 328 G HA2 -0.250 3.715 3.960 0.008 0.000 0.685 328 G HA3 -0.250 3.715 3.960 0.008 0.000 0.685 328 G C 0.919 175.799 174.900 -0.033 0.000 1.437 328 G CA -0.101 44.995 45.100 -0.007 0.000 0.872 328 G HN 0.449 nan 8.290 nan 0.000 0.566 329 W N 1.300 122.556 121.300 -0.074 0.000 2.388 329 W HA -0.053 4.611 4.660 0.007 0.000 0.294 329 W C 1.895 178.351 176.519 -0.104 0.000 1.212 329 W CA 1.358 58.635 57.345 -0.112 0.000 1.271 329 W CB -0.555 28.820 29.460 -0.142 0.000 1.126 329 W HN 0.756 nan 8.180 nan 0.000 0.535 330 R N 1.376 121.219 120.500 -1.094 0.000 2.062 330 R HA -0.049 4.295 4.340 0.008 0.000 0.229 330 R C 2.692 178.711 176.300 -0.469 0.000 1.128 330 R CA 1.938 57.358 56.100 -1.133 0.000 0.960 330 R CB -0.651 28.802 30.300 -1.411 0.000 0.855 330 R HN 0.136 nan 8.270 nan 0.000 0.432 331 A N 0.720 123.333 122.820 -0.344 0.000 1.933 331 A HA -0.081 4.244 4.320 0.008 0.000 0.218 331 A C 2.299 179.793 177.584 -0.149 0.000 1.175 331 A CA 1.615 53.529 52.037 -0.204 0.000 0.628 331 A CB -0.642 18.270 19.000 -0.147 0.000 0.814 331 A HN 0.523 nan 8.150 nan 0.000 0.444 332 A N -0.986 121.780 122.820 -0.091 0.000 1.877 332 A HA -0.174 4.150 4.320 0.008 0.000 0.216 332 A C 2.300 179.874 177.584 -0.016 0.000 1.186 332 A CA 1.715 53.735 52.037 -0.029 0.000 0.620 332 A CB -1.238 17.778 19.000 0.026 0.000 0.822 332 A HN 0.592 nan 8.150 nan 0.000 0.443 333 C N -1.182 118.114 119.300 -0.007 0.000 2.440 333 C HA -0.004 4.461 4.460 0.008 0.000 0.278 333 C C 2.835 177.822 174.990 -0.004 0.000 1.295 333 C CA 0.802 59.837 59.018 0.029 0.000 1.738 333 C CB -1.307 26.494 27.740 0.102 0.000 1.987 333 C HN 0.585 nan 8.230 nan 0.000 0.492 334 R N 0.745 121.210 120.500 -0.058 0.000 2.091 334 R HA -0.126 4.218 4.340 0.008 0.000 0.238 334 R C 2.303 178.573 176.300 -0.051 0.000 1.136 334 R CA 1.786 57.848 56.100 -0.063 0.000 0.959 334 R CB -0.409 29.829 30.300 -0.103 0.000 0.856 334 R HN 0.454 nan 8.270 nan 0.000 0.437 335 S N 0.251 115.911 115.700 -0.067 0.000 2.406 335 S HA -0.047 4.428 4.470 0.008 0.000 0.228 335 S C 0.650 175.234 174.600 -0.027 0.000 1.020 335 S CA 0.535 58.695 58.200 -0.067 0.000 0.965 335 S CB -0.008 63.122 63.200 -0.116 0.000 0.798 335 S HN 0.210 nan 8.310 nan 0.000 0.488 336 N N 0.662 119.364 118.700 0.004 0.000 2.573 336 N HA 0.329 5.074 4.740 0.008 0.000 0.262 336 N C -2.683 172.868 175.510 0.069 0.000 1.029 336 N CA -2.161 50.918 53.050 0.048 0.000 0.882 336 N CB 1.660 40.200 38.487 0.089 0.000 1.204 336 N HN -0.144 nan 8.380 nan 0.000 0.519 337 P HA 0.024 nan 4.420 nan 0.000 0.223 337 P C 0.846 178.191 177.300 0.074 0.000 1.151 337 P CA 0.638 63.772 63.100 0.056 0.000 0.787 337 P CB 0.385 32.112 31.700 0.044 0.000 0.788 338 A N -0.062 122.821 122.820 0.105 0.000 1.873 338 A HA -0.151 4.173 4.320 0.008 0.000 0.215 338 A C 2.191 179.829 177.584 0.089 0.000 1.186 338 A CA 1.143 53.250 52.037 0.117 0.000 0.616 338 A CB -1.615 17.496 19.000 0.185 0.000 0.823 338 A HN 0.133 nan 8.150 nan 0.000 0.442 339 L N -0.621 120.689 121.223 0.144 0.000 2.042 339 L HA -0.220 4.125 4.340 0.008 0.000 0.210 339 L C 2.920 179.815 176.870 0.042 0.000 1.076 339 L CA 1.567 56.451 54.840 0.074 0.000 0.749 339 L CB -0.546 41.611 42.059 0.164 0.000 0.893 339 L HN 0.460 nan 8.230 nan 0.000 0.432 340 A N -0.326 122.532 122.820 0.063 0.000 1.978 340 A HA -0.235 4.089 4.320 0.008 0.000 0.220 340 A C 2.159 179.778 177.584 0.057 0.000 1.170 340 A CA 1.563 53.639 52.037 0.064 0.000 0.636 340 A CB -0.357 18.681 19.000 0.063 0.000 0.810 340 A HN 0.404 nan 8.150 nan 0.000 0.448 341 K N -0.807 119.623 120.400 0.051 0.000 2.362 341 K HA -0.053 4.271 4.320 0.008 0.000 0.200 341 K C 1.743 178.367 176.600 0.040 0.000 1.046 341 K CA 0.729 57.044 56.287 0.047 0.000 0.952 341 K CB -0.197 32.329 32.500 0.044 0.000 0.753 341 K HN 0.484 nan 8.250 nan 0.000 0.466 342 G N 0.919 109.739 108.800 0.033 0.000 2.777 342 G HA2 -0.006 3.959 3.960 0.008 0.000 0.211 342 G HA3 -0.006 3.959 3.960 0.008 0.000 0.211 342 G C 0.492 175.404 174.900 0.021 0.000 1.149 342 G CA -0.296 44.825 45.100 0.034 0.000 0.785 342 G HN 0.079 nan 8.290 nan 0.000 0.536 343 L N 1.612 122.845 121.223 0.017 0.000 2.559 343 L HA 0.055 4.400 4.340 0.008 0.000 0.274 343 L C 1.241 178.111 176.870 0.001 0.000 1.205 343 L CA -0.212 54.622 54.840 -0.009 0.000 0.907 343 L CB 1.191 43.258 42.059 0.014 0.000 1.153 343 L HN 0.097 nan 8.230 nan 0.000 0.490 344 S N -0.185 115.495 115.700 -0.032 0.000 2.891 344 S HA 0.126 4.601 4.470 0.008 0.000 0.247 344 S C 0.392 174.984 174.600 -0.014 0.000 1.063 344 S CA 0.378 58.571 58.200 -0.011 0.000 0.857 344 S CB 0.821 64.008 63.200 -0.023 0.000 0.800 344 S HN 0.814 nan 8.310 nan 0.000 0.540 345 T N -0.252 114.267 114.554 -0.058 0.000 2.906 345 T HA 0.709 5.063 4.350 0.008 0.000 0.295 345 T C -1.455 173.198 174.700 -0.078 0.000 1.075 345 T CA -0.537 61.531 62.100 -0.053 0.000 1.005 345 T CB 2.206 71.039 68.868 -0.058 0.000 1.136 345 T HN 0.294 nan 8.240 nan 0.000 0.498 346 H N 0.103 119.064 119.070 -0.181 0.000 3.188 346 H HA 0.320 4.881 4.556 0.007 0.000 0.325 346 H C -0.614 174.651 175.328 -0.104 0.000 1.033 346 H CA -0.209 55.697 56.048 -0.237 0.000 1.443 346 H CB 0.770 30.328 29.762 -0.339 0.000 1.968 346 H HN 0.987 nan 8.280 nan 0.000 0.449 347 E N 3.762 123.659 120.200 -0.506 0.000 2.269 347 E HA -0.264 4.090 4.350 0.008 0.000 0.223 347 E C 0.937 177.455 176.600 -0.137 0.000 1.244 347 E CA 1.072 57.294 56.400 -0.298 0.000 0.713 347 E CB -1.374 28.083 29.700 -0.404 0.000 1.178 347 E HN 1.209 nan 8.360 nan 0.000 0.370 348 G N -1.593 107.149 108.800 -0.097 0.000 2.217 348 G HA2 -0.281 3.683 3.960 0.008 0.000 0.246 348 G HA3 -0.281 3.683 3.960 0.008 0.000 0.246 348 G C 0.281 175.155 174.900 -0.045 0.000 0.990 348 G CA 0.108 45.172 45.100 -0.060 0.000 0.627 348 G HN 1.002 nan 8.290 nan 0.000 0.522 349 A N 0.056 122.850 122.820 -0.043 0.000 2.301 349 A HA 0.801 5.126 4.320 0.008 0.000 0.312 349 A C -0.176 177.408 177.584 0.001 0.000 1.182 349 A CA -0.430 51.595 52.037 -0.019 0.000 0.826 349 A CB 1.323 20.316 19.000 -0.012 0.000 1.134 349 A HN 1.296 nan 8.150 nan 0.000 0.501 350 L N 2.982 124.221 121.223 0.027 0.000 2.265 350 L HA 0.441 4.786 4.340 0.008 0.000 0.288 350 L C 0.112 177.070 176.870 0.147 0.000 1.058 350 L CA 0.120 55.005 54.840 0.076 0.000 0.809 350 L CB 0.597 42.714 42.059 0.097 0.000 1.179 350 L HN 0.693 nan 8.230 nan 0.000 0.429 351 L N 3.318 124.629 121.223 0.147 0.000 2.728 351 L HA 0.315 4.660 4.340 0.008 0.000 0.238 351 L C 0.561 177.634 176.870 0.339 0.000 1.143 351 L CA 0.057 55.018 54.840 0.201 0.000 0.937 351 L CB 0.103 42.215 42.059 0.088 0.000 1.225 351 L HN 0.670 nan 8.230 nan 0.000 0.507 352 S N -0.000 115.858 115.700 0.265 0.000 2.456 352 S HA 0.175 4.650 4.470 0.008 0.000 0.316 352 S C 0.821 175.362 174.600 -0.099 0.000 1.089 352 S CA -0.593 57.669 58.200 0.104 0.000 1.101 352 S CB 1.699 64.923 63.200 0.041 0.000 0.995 352 S HN 0.304 nan 8.310 nan 0.000 0.468 353 E N 3.683 123.585 120.200 -0.497 0.000 2.208 353 E HA -0.046 4.308 4.350 0.008 0.000 0.193 353 E C 1.956 178.319 176.600 -0.395 0.000 0.988 353 E CA 0.398 56.228 56.400 -0.950 0.000 0.828 353 E CB 0.096 29.089 29.700 -1.178 0.000 0.763 353 E HN 0.673 nan 8.360 nan 0.000 0.478 354 R N 0.097 120.467 120.500 -0.217 0.000 2.093 354 R HA -0.056 4.289 4.340 0.008 0.000 0.224 354 R C 2.197 178.453 176.300 -0.072 0.000 1.101 354 R CA 0.819 56.849 56.100 -0.117 0.000 0.979 354 R CB 0.092 30.352 30.300 -0.067 0.000 0.877 354 R HN 0.088 nan 8.270 nan 0.000 0.441 355 V N 1.038 120.921 119.914 -0.051 0.000 2.307 355 V HA -0.194 3.930 4.120 0.008 0.000 0.245 355 V C 2.501 178.586 176.094 -0.015 0.000 1.045 355 V CA 1.843 64.134 62.300 -0.015 0.000 1.024 355 V CB -0.716 31.111 31.823 0.007 0.000 0.651 355 V HN 0.438 nan 8.190 nan 0.000 0.449 356 A N -0.130 122.677 122.820 -0.022 0.000 1.948 356 A HA -0.256 4.068 4.320 0.008 0.000 0.220 356 A C 2.378 179.952 177.584 -0.016 0.000 1.177 356 A CA 2.701 54.740 52.037 0.004 0.000 0.636 356 A CB -0.888 18.138 19.000 0.043 0.000 0.815 356 A HN 0.535 nan 8.150 nan 0.000 0.449 357 T N -0.196 114.325 114.554 -0.055 0.000 2.809 357 T HA -0.067 4.288 4.350 0.008 0.000 0.260 357 T C 1.409 176.095 174.700 -0.023 0.000 1.039 357 T CA 1.327 63.401 62.100 -0.043 0.000 1.141 357 T CB -0.373 68.454 68.868 -0.067 0.000 0.869 357 T HN 0.443 nan 8.240 nan 0.000 0.437 358 D N 0.988 121.374 120.400 -0.022 0.000 2.264 358 D HA 0.044 4.689 4.640 0.008 0.000 0.208 358 D C 1.777 178.075 176.300 -0.004 0.000 0.966 358 D CA 0.649 54.642 54.000 -0.011 0.000 0.864 358 D CB -0.090 40.705 40.800 -0.008 0.000 0.933 358 D HN 0.334 nan 8.370 nan 0.000 0.499 359 L N -1.240 119.982 121.223 -0.002 0.000 2.515 359 L HA 0.253 4.598 4.340 0.008 0.000 0.223 359 L C 0.954 177.827 176.870 0.005 0.000 1.079 359 L CA 0.254 55.096 54.840 0.003 0.000 0.857 359 L CB 0.190 42.253 42.059 0.006 0.000 1.050 359 L HN 0.040 nan 8.230 nan 0.000 0.476 360 G N 1.579 110.382 108.800 0.006 0.000 2.470 360 G HA2 -0.176 3.789 3.960 0.008 0.000 0.286 360 G HA3 -0.176 3.789 3.960 0.008 0.000 0.286 360 G C -0.640 174.270 174.900 0.017 0.000 1.115 360 G CA 0.175 45.281 45.100 0.010 0.000 1.122 360 G HN 0.085 nan 8.290 nan 0.000 0.522 361 V N 1.385 121.316 119.914 0.028 0.000 3.078 361 V HA 0.802 4.926 4.120 0.008 0.000 0.311 361 V C -1.799 174.335 176.094 0.067 0.000 1.138 361 V CA -1.567 60.755 62.300 0.037 0.000 1.007 361 V CB 2.413 34.253 31.823 0.028 0.000 1.045 361 V HN 0.342 nan 8.190 nan 0.000 0.432 362 P HA 0.137 nan 4.420 nan 0.000 0.269 362 P C -1.344 176.055 177.300 0.166 0.000 1.211 362 P CA 0.247 63.404 63.100 0.095 0.000 0.781 362 P CB 0.263 31.991 31.700 0.048 0.000 0.877 363 F N 0.628 120.581 119.950 0.005 0.000 2.547 363 F HA 0.426 4.954 4.527 0.003 0.000 0.316 363 F C -0.941 174.867 175.800 0.013 0.000 1.121 363 F CA -0.451 57.554 58.000 0.008 0.000 0.911 363 F CB 1.657 40.662 39.000 0.009 0.000 1.179 363 F HN 0.076 nan 8.300 nan 0.000 0.443 364 T N 5.629 119.826 114.554 -0.595 0.000 2.749 364 T HA 0.217 4.571 4.350 0.008 0.000 0.287 364 T C -0.474 173.638 174.700 -0.980 0.000 0.970 364 T CA -0.589 61.126 62.100 -0.640 0.000 0.980 364 T CB 0.819 69.548 68.868 -0.233 0.000 0.924 364 T HN 0.466 nan 8.240 nan 0.000 0.456 365 E N 4.371 124.016 120.200 -0.926 0.000 2.465 365 E HA 0.006 4.361 4.350 0.008 0.000 0.260 365 E C -1.520 174.993 176.600 -0.146 0.000 0.980 365 E CA -1.479 54.619 56.400 -0.504 0.000 0.927 365 E CB 0.990 30.570 29.700 -0.200 0.000 0.934 365 E HN 0.343 nan 8.360 nan 0.000 0.459 366 P HA -0.209 nan 4.420 nan 0.000 0.216 366 P C 1.069 178.401 177.300 0.053 0.000 1.150 366 P CA 1.793 64.938 63.100 0.074 0.000 0.843 366 P CB 0.183 31.957 31.700 0.124 0.000 0.787 367 A N -0.679 122.166 122.820 0.042 0.000 1.986 367 A HA -0.231 4.094 4.320 0.008 0.000 0.220 367 A C 2.388 179.979 177.584 0.011 0.000 1.171 367 A CA 2.198 54.251 52.037 0.027 0.000 0.640 367 A CB -1.638 17.379 19.000 0.028 0.000 0.811 367 A HN 0.134 nan 8.150 nan 0.000 0.451 368 S N -0.795 114.900 115.700 -0.009 0.000 2.365 368 S HA -0.159 4.316 4.470 0.008 0.000 0.225 368 S C 1.781 176.398 174.600 0.028 0.000 1.039 368 S CA 1.751 59.946 58.200 -0.009 0.000 1.033 368 S CB -0.350 62.823 63.200 -0.044 0.000 0.887 368 S HN 0.388 nan 8.310 nan 0.000 0.447 369 V N 0.648 120.597 119.914 0.059 0.000 3.052 369 V HA 0.080 4.205 4.120 0.008 0.000 0.254 369 V C 1.803 177.944 176.094 0.079 0.000 1.100 369 V CA 0.812 63.186 62.300 0.123 0.000 1.112 369 V CB -0.237 31.699 31.823 0.188 0.000 0.738 369 V HN 0.286 nan 8.190 nan 0.000 0.469 370 L N -0.248 120.999 121.223 0.041 0.000 2.202 370 L HA 0.375 4.720 4.340 0.008 0.000 0.205 370 L C 1.444 178.279 176.870 -0.057 0.000 1.083 370 L CA 1.078 55.900 54.840 -0.029 0.000 0.790 370 L CB -0.799 41.262 42.059 0.004 0.000 0.942 370 L HN 0.303 nan 8.230 nan 0.000 0.452 371 A N 0.000 122.804 122.820 -0.026 0.000 2.254 371 A HA 0.000 4.325 4.320 0.008 0.000 0.244 371 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 371 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 371 A HN 0.000 nan 8.150 nan 0.000 0.486