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 3fv9_1_C DATA FIRST_RESID 1 DATA SEQUENCE LKITRIDIHR TDLPVRGGVY RLSGGREYHS YDATIVSIET DTGLTGWGES DATA SEQUENCE TPFGSTYIAA HAGGTRAALE LLAPAILGMD PRQHDRIWDR MRDTLKGHRD DATA SEQUENCE ARAALDIACW DIAAQAAGLP LCDMTGGRVA GPVPVISSIG GDTPEAMRAK DATA SEQUENCE VARHRAQGFK GHSIKIGASE AEGGPALDAE RITACLADRQ PGEWYLADAN DATA SEQUENCE NGLTVEHALR MLSLLPPGLD IVLEAPCASW AETKSLRARC ALPLLLDELI DATA SEQUENCE QTETDLIAAI RDDLCDGVGL KVSKQGGITP MLRQRAIAAA AGMVMSVQDT DATA SEQUENCE VGSQISFAAI LHLAQSTPRH LLRCALDTRA MTTAELAEID APLRDGGASA DATA SEQUENCE PSDPGLGLRV NRDALGTPVK TFGD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.837 176.870 -0.055 0.000 1.165 1 L CA 0.000 54.810 54.840 -0.050 0.000 0.813 1 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 2 K N 4.975 125.346 120.400 -0.047 0.000 2.513 2 K HA 0.619 4.939 4.320 0.000 0.000 0.251 2 K C -1.115 175.459 176.600 -0.043 0.000 0.939 2 K CA -0.706 55.554 56.287 -0.045 0.000 0.793 2 K CB 1.702 34.181 32.500 -0.035 0.000 1.241 2 K HN 0.653 nan 8.250 nan 0.000 0.431 3 I N 3.648 124.191 120.570 -0.045 0.000 2.533 3 I HA -0.016 4.154 4.170 0.000 0.000 0.284 3 I C 1.417 177.516 176.117 -0.029 0.000 1.109 3 I CA 0.321 61.597 61.300 -0.040 0.000 1.412 3 I CB 1.267 39.242 38.000 -0.042 0.000 1.396 3 I HN 0.823 nan 8.210 nan 0.000 0.543 4 T N 2.756 117.295 114.554 -0.025 0.000 2.999 4 T HA 0.223 4.573 4.350 0.000 0.000 0.247 4 T C 0.678 175.375 174.700 -0.004 0.000 1.012 4 T CA -0.236 61.855 62.100 -0.015 0.000 1.048 4 T CB 0.410 69.269 68.868 -0.015 0.000 1.020 4 T HN 0.556 nan 8.240 nan 0.000 0.478 5 R N 0.103 120.597 120.500 -0.009 0.000 2.566 5 R HA 0.656 4.997 4.340 0.000 0.000 0.271 5 R C -2.142 174.158 176.300 -0.001 0.000 1.071 5 R CA -0.761 55.342 56.100 0.004 0.000 0.915 5 R CB 1.681 31.976 30.300 -0.009 0.000 1.228 5 R HN 0.267 nan 8.270 nan 0.000 0.449 6 I N 3.320 123.919 120.570 0.047 0.000 2.447 6 I HA 0.321 4.491 4.170 0.000 0.000 0.287 6 I C -0.964 175.197 176.117 0.073 0.000 1.023 6 I CA -0.848 60.485 61.300 0.055 0.000 1.083 6 I CB 2.138 40.192 38.000 0.089 0.000 1.245 6 I HN 0.433 nan 8.210 nan 0.000 0.434 7 D N 6.950 127.349 120.400 -0.002 0.000 2.278 7 D HA 0.456 5.096 4.640 0.000 0.000 0.245 7 D C -0.516 175.736 176.300 -0.080 0.000 1.052 7 D CA -0.289 53.662 54.000 -0.081 0.000 0.834 7 D CB 2.784 43.508 40.800 -0.126 0.000 1.194 7 D HN 0.129 nan 8.370 nan 0.000 0.481 8 I N 2.902 123.397 120.570 -0.126 0.000 2.339 8 I HA 0.218 4.389 4.170 0.000 0.000 0.290 8 I C 0.402 176.424 176.117 -0.159 0.000 0.994 8 I CA -0.488 60.798 61.300 -0.022 0.000 1.191 8 I CB 0.803 38.848 38.000 0.074 0.000 1.343 8 I HN 0.218 nan 8.210 nan 0.000 0.458 9 H N 5.457 124.600 119.070 0.121 0.000 2.569 9 H HA 0.550 5.107 4.556 0.001 0.000 0.357 9 H C -0.462 174.929 175.328 0.106 0.000 1.153 9 H CA -0.829 55.291 56.048 0.120 0.000 1.193 9 H CB 2.997 32.860 29.762 0.168 0.000 1.602 9 H HN 0.456 nan 8.280 nan 0.000 0.523 10 R N 1.313 121.933 120.500 0.200 0.000 2.561 10 R HA 0.415 4.756 4.340 0.000 0.000 0.297 10 R C -1.386 174.992 176.300 0.129 0.000 0.969 10 R CA -0.411 55.774 56.100 0.143 0.000 0.879 10 R CB 2.036 32.396 30.300 0.099 0.000 1.178 10 R HN 0.719 nan 8.270 nan 0.000 0.445 11 T N 1.945 116.568 114.554 0.115 0.000 2.982 11 T HA 0.143 4.494 4.350 0.000 0.000 0.321 11 T C -1.716 173.037 174.700 0.088 0.000 1.229 11 T CA -0.682 61.474 62.100 0.093 0.000 1.044 11 T CB 1.533 70.452 68.868 0.084 0.000 1.184 11 T HN 0.713 nan 8.240 nan 0.000 0.477 12 D N 2.625 123.069 120.400 0.074 0.000 2.304 12 D HA 0.463 5.103 4.640 0.000 0.000 0.250 12 D C -0.421 175.927 176.300 0.080 0.000 1.107 12 D CA -0.227 53.816 54.000 0.073 0.000 0.885 12 D CB 0.550 41.380 40.800 0.050 0.000 1.192 12 D HN 0.408 nan 8.370 nan 0.000 0.436 13 L N 5.401 126.690 121.223 0.111 0.000 2.295 13 L HA 0.429 4.769 4.340 0.000 0.000 0.281 13 L C -2.220 174.719 176.870 0.116 0.000 1.018 13 L CA -2.105 52.817 54.840 0.137 0.000 0.841 13 L CB 1.477 43.661 42.059 0.209 0.000 1.218 13 L HN 0.288 nan 8.230 nan 0.000 0.424 14 P HA 0.066 nan 4.420 nan 0.000 0.271 14 P C 0.034 177.363 177.300 0.047 0.000 1.216 14 P CA -0.240 62.874 63.100 0.024 0.000 0.771 14 P CB 0.885 32.600 31.700 0.026 0.000 0.864 15 V N 4.663 124.565 119.914 -0.019 0.000 2.694 15 V HA -0.056 4.065 4.120 0.000 0.000 0.306 15 V C 1.205 177.339 176.094 0.067 0.000 1.054 15 V CA 0.578 62.905 62.300 0.045 0.000 1.161 15 V CB -0.278 31.517 31.823 -0.046 0.000 0.916 15 V HN 0.502 nan 8.190 nan 0.000 0.490 16 R N 3.789 124.350 120.500 0.103 0.000 2.246 16 R HA 0.494 4.834 4.340 0.000 0.000 0.332 16 R C 0.373 176.690 176.300 0.029 0.000 0.974 16 R CA 0.342 56.476 56.100 0.057 0.000 0.837 16 R CB 0.873 31.207 30.300 0.058 0.000 1.145 16 R HN 1.101 nan 8.270 nan 0.000 0.467 17 G N 2.759 111.560 108.800 0.001 0.000 2.402 17 G HA2 -0.057 3.903 3.960 0.000 0.000 0.206 17 G HA3 -0.057 3.903 3.960 0.000 0.000 0.206 17 G C 0.299 175.154 174.900 -0.075 0.000 0.637 17 G CA 0.238 45.323 45.100 -0.026 0.000 0.974 17 G HN 1.220 nan 8.290 nan 0.000 0.308 18 G N -0.285 108.458 108.800 -0.094 0.000 3.269 18 G HA2 0.217 4.178 3.960 0.000 0.000 0.668 18 G HA3 0.217 4.178 3.960 0.000 0.000 0.668 18 G C -0.043 174.730 174.900 -0.212 0.000 1.100 18 G CA -0.169 44.832 45.100 -0.164 0.000 0.940 18 G HN 1.766 nan 8.290 nan 0.000 0.438 19 V N 4.214 124.035 119.914 -0.156 0.000 2.439 19 V HA 0.230 4.350 4.120 0.000 0.000 0.271 19 V C 0.890 176.935 176.094 -0.082 0.000 1.040 19 V CA -0.185 62.019 62.300 -0.159 0.000 1.002 19 V CB 0.213 31.862 31.823 -0.289 0.000 1.000 19 V HN 0.549 nan 8.190 nan 0.000 0.477 20 Y N 5.533 125.893 120.300 0.100 0.000 2.511 20 Y HA 0.218 4.768 4.550 0.001 0.000 0.332 20 Y C 1.086 177.139 175.900 0.255 0.000 1.177 20 Y CA 0.221 58.458 58.100 0.227 0.000 1.422 20 Y CB 0.452 39.168 38.460 0.425 0.000 1.271 20 Y HN 0.492 nan 8.280 nan 0.000 0.550 21 R N 4.673 125.410 120.500 0.395 0.000 2.360 21 R HA 0.463 4.804 4.340 0.000 0.000 0.318 21 R C -1.103 175.397 176.300 0.333 0.000 0.950 21 R CA -0.627 55.655 56.100 0.303 0.000 0.837 21 R CB 1.167 31.563 30.300 0.160 0.000 1.165 21 R HN 0.569 nan 8.270 nan 0.000 0.458 22 L N 1.334 122.786 121.223 0.381 0.000 2.400 22 L HA 0.385 4.725 4.340 0.000 0.000 0.264 22 L C 0.755 177.736 176.870 0.184 0.000 1.061 22 L CA -0.830 54.181 54.840 0.284 0.000 0.799 22 L CB 1.495 43.776 42.059 0.369 0.000 1.240 22 L HN 0.686 nan 8.230 nan 0.000 0.461 23 S N -0.216 115.559 115.700 0.125 0.000 2.558 23 S HA 0.243 4.713 4.470 0.000 0.000 0.291 23 S C 0.928 175.571 174.600 0.072 0.000 1.306 23 S CA 0.014 58.256 58.200 0.071 0.000 1.056 23 S CB 0.717 63.933 63.200 0.026 0.000 0.836 23 S HN 1.116 nan 8.310 nan 0.000 0.504 24 G N 1.457 110.284 108.800 0.045 0.000 2.149 24 G HA2 0.232 4.193 3.960 0.000 0.000 0.235 24 G HA3 0.232 4.193 3.960 0.000 0.000 0.235 24 G C 1.039 175.963 174.900 0.041 0.000 1.018 24 G CA 0.322 45.446 45.100 0.039 0.000 0.728 24 G HN 2.484 nan 8.290 nan 0.000 0.508 25 G N -1.277 107.551 108.800 0.045 0.000 2.198 25 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 25 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 25 G C 0.298 175.205 174.900 0.012 0.000 1.042 25 G CA 0.873 45.992 45.100 0.031 0.000 0.791 25 G HN 1.024 nan 8.290 nan 0.000 0.502 26 R N 0.208 120.728 120.500 0.034 0.000 2.308 26 R HA 0.561 4.901 4.340 0.000 0.000 0.305 26 R C 0.117 176.331 176.300 -0.144 0.000 1.053 26 R CA -0.105 55.962 56.100 -0.055 0.000 0.957 26 R CB 0.936 31.297 30.300 0.101 0.000 1.022 26 R HN 0.494 nan 8.270 nan 0.000 0.461 27 E N 1.919 121.856 120.200 -0.437 0.000 2.317 27 E HA 0.373 4.723 4.350 0.000 0.000 0.270 27 E C -1.502 174.698 176.600 -0.667 0.000 0.885 27 E CA -0.809 55.388 56.400 -0.339 0.000 0.760 27 E CB 2.191 31.848 29.700 -0.072 0.000 1.227 27 E HN 0.394 nan 8.360 nan 0.000 0.434 28 Y N 0.309 120.560 120.300 -0.082 0.000 2.433 28 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 28 Y C 0.426 176.092 175.900 -0.389 0.000 1.026 28 Y CA -0.660 57.330 58.100 -0.184 0.000 1.037 28 Y CB 1.535 39.830 38.460 -0.275 0.000 1.245 28 Y HN 0.629 nan 8.280 nan 0.000 0.443 29 H N 0.514 119.497 119.070 -0.145 0.000 2.927 29 H HA 0.268 4.824 4.556 0.000 0.000 0.255 29 H C 0.152 175.311 175.328 -0.281 0.000 0.974 29 H CA 0.641 56.589 56.048 -0.167 0.000 1.199 29 H CB 1.452 31.154 29.762 -0.100 0.000 1.447 29 H HN 0.565 nan 8.280 nan 0.000 0.467 30 S N -0.394 115.127 115.700 -0.298 0.000 2.625 30 S HA 0.517 4.988 4.470 0.000 0.000 0.271 30 S C -1.722 172.555 174.600 -0.539 0.000 1.161 30 S CA -0.877 57.073 58.200 -0.417 0.000 0.820 30 S CB 1.904 65.027 63.200 -0.129 0.000 1.137 30 S HN 0.114 nan 8.310 nan 0.000 0.470 31 Y N 0.389 120.702 120.300 0.021 0.000 2.376 31 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 31 Y C -0.356 175.563 175.900 0.032 0.000 0.965 31 Y CA -0.836 57.265 58.100 0.002 0.000 1.078 31 Y CB 1.466 39.913 38.460 -0.022 0.000 1.193 31 Y HN 0.725 nan 8.280 nan 0.000 0.452 32 D N 2.918 123.429 120.400 0.185 0.000 2.380 32 D HA 0.427 5.067 4.640 0.000 0.000 0.230 32 D C -0.684 175.698 176.300 0.136 0.000 1.154 32 D CA -0.001 54.080 54.000 0.135 0.000 0.859 32 D CB 0.689 41.558 40.800 0.115 0.000 1.045 32 D HN 0.657 nan 8.370 nan 0.000 0.495 33 A N 3.340 126.237 122.820 0.129 0.000 2.306 33 A HA 0.607 4.928 4.320 0.000 0.000 0.314 33 A C 0.067 177.724 177.584 0.122 0.000 1.164 33 A CA -0.541 51.569 52.037 0.122 0.000 0.822 33 A CB 0.910 19.980 19.000 0.116 0.000 1.130 33 A HN 0.486 nan 8.150 nan 0.000 0.496 34 T N 2.386 117.015 114.554 0.124 0.000 2.779 34 T HA 0.570 4.921 4.350 0.000 0.000 0.280 34 T C -0.664 174.139 174.700 0.171 0.000 0.987 34 T CA 0.137 62.322 62.100 0.141 0.000 0.966 34 T CB 0.400 69.339 68.868 0.118 0.000 0.933 34 T HN 0.386 nan 8.240 nan 0.000 0.442 35 I N 3.248 123.956 120.570 0.230 0.000 2.436 35 I HA 0.467 4.637 4.170 0.000 0.000 0.289 35 I C -0.521 175.835 176.117 0.399 0.000 1.010 35 I CA -0.689 60.783 61.300 0.286 0.000 1.098 35 I CB 2.050 40.197 38.000 0.245 0.000 1.266 35 I HN 0.322 nan 8.210 nan 0.000 0.434 36 V N 4.722 124.837 119.914 0.334 0.000 2.555 36 V HA 0.654 4.775 4.120 0.000 0.000 0.302 36 V C -0.125 176.028 176.094 0.098 0.000 1.038 36 V CA -0.607 61.840 62.300 0.244 0.000 0.887 36 V CB 1.973 33.881 31.823 0.140 0.000 0.991 36 V HN 0.818 nan 8.190 nan 0.000 0.434 37 S N 5.225 120.841 115.700 -0.140 0.000 2.501 37 S HA 0.822 5.292 4.470 0.000 0.000 0.301 37 S C -0.872 173.528 174.600 -0.333 0.000 1.096 37 S CA -0.682 57.115 58.200 -0.671 0.000 1.063 37 S CB 1.532 63.948 63.200 -1.308 0.000 1.042 37 S HN 0.503 nan 8.310 nan 0.000 0.494 38 I N 1.959 122.334 120.570 -0.324 0.000 2.436 38 I HA 0.413 4.584 4.170 0.000 0.000 0.289 38 I C -0.123 175.893 176.117 -0.167 0.000 1.010 38 I CA -0.515 60.685 61.300 -0.167 0.000 1.098 38 I CB 1.959 39.905 38.000 -0.090 0.000 1.266 38 I HN 0.705 nan 8.210 nan 0.000 0.434 39 E N 3.736 123.868 120.200 -0.112 0.000 2.202 39 E HA 0.495 4.845 4.350 0.000 0.000 0.272 39 E C -0.514 176.054 176.600 -0.053 0.000 0.951 39 E CA -0.671 55.680 56.400 -0.083 0.000 0.813 39 E CB 2.256 31.918 29.700 -0.063 0.000 1.151 39 E HN 0.642 nan 8.360 nan 0.000 0.398 40 T N -1.854 112.674 114.554 -0.042 0.000 2.942 40 T HA 0.123 4.473 4.350 0.000 0.000 0.289 40 T C 0.779 175.465 174.700 -0.024 0.000 1.044 40 T CA -0.811 61.269 62.100 -0.034 0.000 1.023 40 T CB 1.231 70.079 68.868 -0.034 0.000 1.123 40 T HN 0.486 nan 8.240 nan 0.000 0.512 41 D N 0.570 120.956 120.400 -0.023 0.000 2.263 41 D HA -0.148 4.492 4.640 0.000 0.000 0.208 41 D C 1.663 177.955 176.300 -0.014 0.000 0.971 41 D CA 1.683 55.673 54.000 -0.018 0.000 0.867 41 D CB -1.008 39.781 40.800 -0.019 0.000 0.929 41 D HN 0.737 nan 8.370 nan 0.000 0.492 42 T N -4.316 110.229 114.554 -0.015 0.000 3.129 42 T HA 0.400 4.750 4.350 0.000 0.000 0.251 42 T C 1.641 176.338 174.700 -0.005 0.000 1.117 42 T CA 0.262 62.356 62.100 -0.010 0.000 1.034 42 T CB -0.139 68.721 68.868 -0.013 0.000 0.968 42 T HN 0.417 nan 8.240 nan 0.000 0.526 43 G N 1.114 109.911 108.800 -0.006 0.000 2.132 43 G HA2 -0.189 3.772 3.960 0.000 0.000 0.228 43 G HA3 -0.189 3.772 3.960 0.000 0.000 0.228 43 G C -0.163 174.740 174.900 0.005 0.000 1.000 43 G CA -0.089 45.011 45.100 0.001 0.000 0.693 43 G HN 0.608 nan 8.290 nan 0.000 0.515 44 L N 0.894 122.115 121.223 -0.003 0.000 2.334 44 L HA 0.625 4.965 4.340 0.000 0.000 0.277 44 L C 0.378 177.236 176.870 -0.020 0.000 1.075 44 L CA -0.435 54.406 54.840 0.001 0.000 0.804 44 L CB 1.673 43.732 42.059 -0.000 0.000 1.174 44 L HN 0.122 nan 8.230 nan 0.000 0.438 45 T N 1.460 116.006 114.554 -0.013 0.000 2.792 45 T HA 0.568 4.919 4.350 0.000 0.000 0.280 45 T C 0.113 174.753 174.700 -0.100 0.000 0.990 45 T CA -0.586 61.455 62.100 -0.099 0.000 0.960 45 T CB 1.725 70.541 68.868 -0.087 0.000 0.939 45 T HN 0.743 nan 8.240 nan 0.000 0.439 46 G N 1.434 110.117 108.800 -0.195 0.000 2.432 46 G HA2 0.660 4.620 3.960 0.000 0.000 0.331 46 G HA3 0.660 4.620 3.960 0.000 0.000 0.331 46 G C -1.778 172.956 174.900 -0.276 0.000 1.170 46 G CA -0.821 44.223 45.100 -0.092 0.000 0.943 46 G HN 0.644 nan 8.290 nan 0.000 0.483 47 W N -0.335 121.004 121.300 0.064 0.000 2.736 47 W HA 0.666 5.326 4.660 0.000 0.000 0.335 47 W C 0.252 176.814 176.519 0.073 0.000 1.059 47 W CA -0.513 56.871 57.345 0.064 0.000 1.226 47 W CB 2.994 32.478 29.460 0.041 0.000 1.416 47 W HN 0.824 nan 8.180 nan 0.000 0.505 48 G N 1.317 110.313 108.800 0.327 0.000 2.706 48 G HA2 0.533 4.494 3.960 0.000 0.000 0.297 48 G HA3 0.533 4.494 3.960 0.000 0.000 0.297 48 G C -2.139 172.893 174.900 0.220 0.000 1.403 48 G CA -0.706 44.531 45.100 0.228 0.000 0.954 48 G HN 0.381 nan 8.290 nan 0.000 0.500 49 E N 0.043 120.344 120.200 0.170 0.000 2.238 49 E HA 0.651 5.001 4.350 0.000 0.000 0.267 49 E C -1.183 175.490 176.600 0.122 0.000 0.887 49 E CA -0.760 55.728 56.400 0.147 0.000 0.769 49 E CB 1.948 31.722 29.700 0.123 0.000 1.187 49 E HN 0.357 nan 8.360 nan 0.000 0.416 50 S N 2.726 118.497 115.700 0.118 0.000 2.779 50 S HA 0.318 4.788 4.470 0.000 0.000 0.293 50 S C -1.413 173.247 174.600 0.099 0.000 1.150 50 S CA -0.504 57.758 58.200 0.104 0.000 1.057 50 S CB 1.316 64.580 63.200 0.107 0.000 1.021 50 S HN 0.476 nan 8.310 nan 0.000 0.485 51 T N 5.407 120.013 114.554 0.087 0.000 2.963 51 T HA 0.588 4.939 4.350 0.000 0.000 0.328 51 T C -3.033 171.719 174.700 0.087 0.000 1.048 51 T CA -1.829 60.324 62.100 0.088 0.000 1.033 51 T CB 0.877 69.799 68.868 0.090 0.000 1.010 51 T HN 0.338 nan 8.240 nan 0.000 0.469 52 P HA 0.126 nan 4.420 nan 0.000 0.267 52 P C -0.729 176.670 177.300 0.164 0.000 1.200 52 P CA -0.296 62.906 63.100 0.170 0.000 0.772 52 P CB 0.157 31.973 31.700 0.193 0.000 0.855 53 F N 3.722 123.670 119.950 -0.004 0.000 2.566 53 F HA 0.381 4.908 4.527 0.000 0.000 0.349 53 F C 1.261 177.102 175.800 0.069 0.000 1.245 53 F CA 0.913 58.818 58.000 -0.158 0.000 1.169 53 F CB -0.987 37.699 39.000 -0.524 0.000 1.470 53 F HN 0.627 nan 8.300 nan 0.000 0.634 54 G N 3.565 112.404 108.800 0.064 0.000 2.578 54 G HA2 -0.312 3.649 3.960 0.000 0.000 0.275 54 G HA3 -0.312 3.649 3.960 0.000 0.000 0.275 54 G C 0.603 175.702 174.900 0.331 0.000 1.271 54 G CA 0.200 45.496 45.100 0.327 0.000 0.941 54 G HN 1.289 nan 8.290 nan 0.000 0.564 55 S N -2.090 113.805 115.700 0.325 0.000 2.701 55 S HA 0.420 4.890 4.470 0.000 0.000 0.242 55 S C 1.226 175.959 174.600 0.222 0.000 1.025 55 S CA 1.143 59.490 58.200 0.245 0.000 1.016 55 S CB 0.482 63.765 63.200 0.140 0.000 0.977 55 S HN 1.952 nan 8.310 nan 0.000 0.546 56 T N -2.723 112.023 114.554 0.320 0.000 3.058 56 T HA 0.253 4.603 4.350 0.000 0.000 0.278 56 T C 0.919 175.821 174.700 0.337 0.000 0.974 56 T CA -0.285 61.975 62.100 0.267 0.000 0.893 56 T CB -0.466 68.531 68.868 0.214 0.000 1.138 56 T HN 0.258 nan 8.240 nan 0.000 0.529 57 Y N 3.498 123.967 120.300 0.282 0.000 2.130 57 Y HA 0.378 4.929 4.550 0.001 0.000 0.287 57 Y C 0.611 176.582 175.900 0.119 0.000 1.124 57 Y CA 0.335 58.559 58.100 0.206 0.000 1.118 57 Y CB 0.065 38.651 38.460 0.211 0.000 0.994 57 Y HN 0.474 nan 8.280 nan 0.000 0.497 58 I N -2.958 117.560 120.570 -0.087 0.000 3.466 58 I HA 0.694 4.865 4.170 0.000 0.000 0.311 58 I C -0.223 175.902 176.117 0.012 0.000 1.155 58 I CA -1.419 59.787 61.300 -0.157 0.000 0.959 58 I CB 1.490 39.343 38.000 -0.244 0.000 1.332 58 I HN -0.103 nan 8.210 nan 0.000 0.483 59 A N 1.673 124.490 122.820 -0.005 0.000 3.026 59 A HA 0.730 5.051 4.320 0.000 0.000 0.272 59 A C 0.154 177.770 177.584 0.053 0.000 1.782 59 A CA 0.358 52.408 52.037 0.022 0.000 1.451 59 A CB -1.678 17.313 19.000 -0.015 0.000 1.081 59 A HN 1.105 nan 8.150 nan 0.000 0.611 60 A N 1.719 124.619 122.820 0.133 0.000 2.589 60 A HA 0.778 5.098 4.320 0.000 0.000 0.296 60 A C -0.785 176.976 177.584 0.294 0.000 1.062 60 A CA -0.425 51.720 52.037 0.179 0.000 0.686 60 A CB 0.879 19.960 19.000 0.134 0.000 1.282 60 A HN 1.452 nan 8.150 nan 0.000 0.404 61 H N -1.706 117.428 119.070 0.107 0.000 3.037 61 H HA 0.759 5.316 4.556 0.000 0.000 0.355 61 H C 0.648 176.044 175.328 0.113 0.000 1.263 61 H CA -0.337 55.781 56.048 0.117 0.000 1.129 61 H CB 1.547 31.371 29.762 0.104 0.000 1.861 61 H HN 0.910 nan 8.280 nan 0.000 0.546 62 A N 1.754 124.606 122.820 0.052 0.000 1.908 62 A HA -0.096 4.224 4.320 0.000 0.000 0.218 62 A C 2.349 179.864 177.584 -0.115 0.000 1.181 62 A CA 2.017 54.055 52.037 0.002 0.000 0.627 62 A CB -1.603 17.446 19.000 0.082 0.000 0.818 62 A HN 0.962 nan 8.150 nan 0.000 0.445 63 G N -0.773 107.927 108.800 -0.167 0.000 2.442 63 G HA2 -0.016 3.944 3.960 0.000 0.000 0.219 63 G HA3 -0.016 3.944 3.960 0.000 0.000 0.219 63 G C 1.476 176.174 174.900 -0.337 0.000 1.141 63 G CA 1.326 46.330 45.100 -0.159 0.000 0.763 63 G HN 0.743 nan 8.290 nan 0.000 0.554 64 G N 0.037 108.290 108.800 -0.911 0.000 2.403 64 G HA2 -0.077 3.884 3.960 0.000 0.000 0.216 64 G HA3 -0.077 3.884 3.960 0.000 0.000 0.216 64 G C 1.835 176.665 174.900 -0.116 0.000 1.154 64 G CA 1.623 46.468 45.100 -0.425 0.000 0.784 64 G HN 0.371 nan 8.290 nan 0.000 0.538 65 T N 0.882 115.366 114.554 -0.116 0.000 2.684 65 T HA -0.119 4.231 4.350 0.000 0.000 0.267 65 T C 2.474 177.180 174.700 0.010 0.000 1.036 65 T CA 1.254 63.354 62.100 -0.001 0.000 1.148 65 T CB -0.159 68.722 68.868 0.022 0.000 0.863 65 T HN 0.250 nan 8.240 nan 0.000 0.436 66 R N 0.871 121.369 120.500 -0.003 0.000 2.092 66 R HA 0.103 4.443 4.340 0.000 0.000 0.231 66 R C 2.830 179.144 176.300 0.024 0.000 1.119 66 R CA 1.131 57.247 56.100 0.027 0.000 0.970 66 R CB -0.432 29.889 30.300 0.034 0.000 0.864 66 R HN 0.368 nan 8.270 nan 0.000 0.440 67 A N 1.180 124.000 122.820 0.001 0.000 1.969 67 A HA -0.070 4.250 4.320 0.000 0.000 0.218 67 A C 2.316 179.882 177.584 -0.030 0.000 1.169 67 A CA 1.582 53.621 52.037 0.004 0.000 0.635 67 A CB -0.450 18.557 19.000 0.013 0.000 0.810 67 A HN 0.384 nan 8.150 nan 0.000 0.445 68 A N -0.278 122.511 122.820 -0.050 0.000 1.929 68 A HA 0.058 4.378 4.320 0.000 0.000 0.216 68 A C 2.069 179.593 177.584 -0.100 0.000 1.176 68 A CA 1.227 53.188 52.037 -0.125 0.000 0.628 68 A CB -0.535 18.406 19.000 -0.098 0.000 0.816 68 A HN 0.452 nan 8.150 nan 0.000 0.444 69 L N -0.207 120.989 121.223 -0.044 0.000 2.191 69 L HA -0.168 4.172 4.340 0.000 0.000 0.212 69 L C 2.338 179.142 176.870 -0.110 0.000 1.103 69 L CA 0.902 55.709 54.840 -0.055 0.000 0.769 69 L CB -0.494 41.579 42.059 0.024 0.000 0.908 69 L HN 0.370 nan 8.230 nan 0.000 0.438 70 E N 0.173 120.366 120.200 -0.012 0.000 2.209 70 E HA -0.189 4.161 4.350 0.000 0.000 0.196 70 E C 2.203 178.719 176.600 -0.139 0.000 0.993 70 E CA 1.178 57.603 56.400 0.042 0.000 0.819 70 E CB -0.011 29.751 29.700 0.104 0.000 0.745 70 E HN 0.562 nan 8.360 nan 0.000 0.477 71 L N -0.442 120.682 121.223 -0.164 0.000 2.286 71 L HA 0.032 4.372 4.340 0.000 0.000 0.203 71 L C 2.477 179.206 176.870 -0.234 0.000 1.068 71 L CA 0.240 54.972 54.840 -0.180 0.000 0.811 71 L CB -0.224 41.741 42.059 -0.155 0.000 0.989 71 L HN 0.053 nan 8.230 nan 0.000 0.467 72 L N -0.066 121.018 121.223 -0.231 0.000 2.044 72 L HA -0.113 4.227 4.340 0.000 0.000 0.205 72 L C 2.893 179.604 176.870 -0.266 0.000 1.075 72 L CA 1.132 55.845 54.840 -0.212 0.000 0.747 72 L CB -0.670 41.294 42.059 -0.158 0.000 0.903 72 L HN 0.214 nan 8.230 nan 0.000 0.435 73 A N 0.813 123.397 122.820 -0.393 0.000 1.883 73 A HA -0.121 4.199 4.320 0.000 0.000 0.217 73 A C -0.077 177.206 177.584 -0.501 0.000 1.186 73 A CA 1.794 53.550 52.037 -0.468 0.000 0.624 73 A CB -1.876 16.752 19.000 -0.620 0.000 0.822 73 A HN 0.300 nan 8.150 nan 0.000 0.444 74 P HA -0.060 nan 4.420 nan 0.000 0.221 74 P C 1.440 178.625 177.300 -0.191 0.000 1.150 74 P CA 1.662 64.549 63.100 -0.355 0.000 0.800 74 P CB -0.157 31.373 31.700 -0.283 0.000 0.787 75 A N 0.676 123.376 122.820 -0.200 0.000 2.019 75 A HA -0.117 4.204 4.320 0.000 0.000 0.219 75 A C 2.078 179.599 177.584 -0.106 0.000 1.164 75 A CA 1.484 53.440 52.037 -0.134 0.000 0.644 75 A CB -1.400 17.518 19.000 -0.137 0.000 0.805 75 A HN 0.398 nan 8.150 nan 0.000 0.449 76 I N -3.384 117.118 120.570 -0.114 0.000 3.956 76 I HA 0.308 4.479 4.170 0.000 0.000 0.333 76 I C 0.030 176.108 176.117 -0.065 0.000 1.302 76 I CA -0.432 60.820 61.300 -0.080 0.000 1.122 76 I CB -0.101 37.859 38.000 -0.067 0.000 1.013 76 I HN -0.031 nan 8.210 nan 0.000 0.405 77 L N 3.121 124.304 121.223 -0.067 0.000 2.514 77 L HA 0.174 4.514 4.340 0.000 0.000 0.280 77 L C 1.533 178.381 176.870 -0.037 0.000 1.223 77 L CA 1.226 56.041 54.840 -0.041 0.000 0.864 77 L CB 0.056 42.102 42.059 -0.023 0.000 1.118 77 L HN 0.606 nan 8.230 nan 0.000 0.494 78 G N 2.441 111.222 108.800 -0.032 0.000 2.205 78 G HA2 -0.296 3.664 3.960 0.000 0.000 0.261 78 G HA3 -0.296 3.664 3.960 0.000 0.000 0.261 78 G C 0.284 175.160 174.900 -0.041 0.000 0.980 78 G CA 0.065 45.146 45.100 -0.033 0.000 0.632 78 G HN 0.475 nan 8.290 nan 0.000 0.533 79 M N 0.699 120.270 119.600 -0.048 0.000 2.247 79 M HA 0.325 4.805 4.480 0.000 0.000 0.326 79 M C 0.064 176.322 176.300 -0.070 0.000 1.134 79 M CA -0.505 54.761 55.300 -0.057 0.000 1.136 79 M CB 0.639 33.205 32.600 -0.057 0.000 1.454 79 M HN 0.118 nan 8.290 nan 0.000 0.467 80 D N 3.477 123.825 120.400 -0.086 0.000 2.336 80 D HA 0.139 4.780 4.640 0.000 0.000 0.249 80 D C -1.672 174.532 176.300 -0.160 0.000 1.213 80 D CA -1.958 51.975 54.000 -0.111 0.000 0.870 80 D CB 0.987 41.718 40.800 -0.114 0.000 1.076 80 D HN 0.230 nan 8.370 nan 0.000 0.483 81 P HA -0.125 nan 4.420 nan 0.000 0.223 81 P C 0.883 177.949 177.300 -0.389 0.000 1.144 81 P CA 0.725 63.716 63.100 -0.182 0.000 0.783 81 P CB 0.334 31.971 31.700 -0.106 0.000 0.771 82 R N -0.419 119.824 120.500 -0.427 0.000 2.193 82 R HA 0.054 4.394 4.340 0.000 0.000 0.213 82 R C 1.296 177.031 176.300 -0.940 0.000 1.055 82 R CA 0.449 56.140 56.100 -0.681 0.000 0.995 82 R CB -0.244 29.843 30.300 -0.355 0.000 0.893 82 R HN 0.373 nan 8.270 nan 0.000 0.459 83 Q N 1.102 120.558 119.800 -0.573 0.000 3.027 83 Q HA 0.049 4.389 4.340 0.000 0.000 0.260 83 Q C 0.158 175.964 176.000 -0.322 0.000 1.379 83 Q CA -0.171 55.406 55.803 -0.376 0.000 1.038 83 Q CB 0.440 29.063 28.738 -0.192 0.000 1.578 83 Q HN 0.423 nan 8.270 nan 0.000 0.571 84 H N 0.662 119.615 119.070 -0.195 0.000 2.387 84 H HA -0.124 4.432 4.556 0.000 0.000 0.299 84 H C 0.779 176.148 175.328 0.068 0.000 1.090 84 H CA 1.217 57.191 56.048 -0.123 0.000 1.332 84 H CB 0.370 29.976 29.762 -0.260 0.000 1.386 84 H HN 0.478 nan 8.280 nan 0.000 0.516 85 D N 0.486 120.975 120.400 0.148 0.000 2.144 85 D HA -0.078 4.563 4.640 0.000 0.000 0.200 85 D C 2.324 178.731 176.300 0.179 0.000 0.978 85 D CA 0.541 54.642 54.000 0.167 0.000 0.833 85 D CB 0.071 40.931 40.800 0.100 0.000 0.961 85 D HN 0.200 nan 8.370 nan 0.000 0.470 86 R N 0.270 120.821 120.500 0.085 0.000 2.119 86 R HA 0.088 4.428 4.340 0.000 0.000 0.222 86 R C 2.467 178.804 176.300 0.062 0.000 1.088 86 R CA 0.217 56.351 56.100 0.057 0.000 0.984 86 R CB -0.547 29.753 30.300 0.001 0.000 0.884 86 R HN 0.321 nan 8.270 nan 0.000 0.447 87 I N -0.162 120.449 120.570 0.070 0.000 2.252 87 I HA -0.260 3.910 4.170 0.000 0.000 0.245 87 I C 2.499 178.695 176.117 0.132 0.000 1.102 87 I CA 1.044 62.387 61.300 0.071 0.000 1.385 87 I CB -0.362 37.676 38.000 0.062 0.000 1.064 87 I HN 0.269 nan 8.210 nan 0.000 0.414 88 W N 2.587 123.909 121.300 0.036 0.000 2.318 88 W HA -0.276 4.385 4.660 0.001 0.000 0.313 88 W C 2.021 178.556 176.519 0.026 0.000 1.221 88 W CA 1.959 59.334 57.345 0.049 0.000 1.266 88 W CB -0.261 29.245 29.460 0.077 0.000 1.150 88 W HN 0.225 nan 8.180 nan 0.000 0.496 89 D N -0.074 120.417 120.400 0.151 0.000 2.123 89 D HA -0.215 4.426 4.640 0.000 0.000 0.196 89 D C 2.042 178.306 176.300 -0.059 0.000 0.992 89 D CA 1.844 55.865 54.000 0.036 0.000 0.833 89 D CB -0.505 40.340 40.800 0.076 0.000 0.954 89 D HN 0.064 nan 8.370 nan 0.000 0.455 90 R N 0.436 120.910 120.500 -0.045 0.000 2.083 90 R HA -0.032 4.308 4.340 0.000 0.000 0.237 90 R C 2.267 178.492 176.300 -0.125 0.000 1.137 90 R CA 1.240 57.298 56.100 -0.071 0.000 0.951 90 R CB -0.478 29.791 30.300 -0.053 0.000 0.851 90 R HN 0.167 nan 8.270 nan 0.000 0.434 91 M N -0.311 119.185 119.600 -0.174 0.000 2.086 91 M HA -0.152 4.329 4.480 0.000 0.000 0.261 91 M C 2.355 178.477 176.300 -0.296 0.000 1.067 91 M CA 1.900 57.052 55.300 -0.247 0.000 1.116 91 M CB -0.284 32.132 32.600 -0.306 0.000 1.348 91 M HN 0.130 nan 8.290 nan 0.000 0.407 92 R N 0.176 120.450 120.500 -0.376 0.000 2.096 92 R HA -0.137 4.203 4.340 0.000 0.000 0.235 92 R C 1.571 177.774 176.300 -0.162 0.000 1.127 92 R CA 1.225 57.144 56.100 -0.301 0.000 0.968 92 R CB -0.351 29.779 30.300 -0.282 0.000 0.861 92 R HN 0.362 nan 8.270 nan 0.000 0.440 93 D N -0.687 119.635 120.400 -0.130 0.000 2.269 93 D HA -0.062 4.579 4.640 0.000 0.000 0.208 93 D C 1.385 177.632 176.300 -0.088 0.000 0.963 93 D CA 1.135 55.083 54.000 -0.086 0.000 0.864 93 D CB 0.147 40.907 40.800 -0.066 0.000 0.936 93 D HN 0.184 nan 8.370 nan 0.000 0.505 94 T N -0.030 114.456 114.554 -0.114 0.000 2.976 94 T HA 0.110 4.460 4.350 0.000 0.000 0.257 94 T C 0.540 175.170 174.700 -0.118 0.000 1.051 94 T CA 0.161 62.193 62.100 -0.113 0.000 1.141 94 T CB 0.629 69.418 68.868 -0.132 0.000 0.881 94 T HN -0.037 nan 8.240 nan 0.000 0.461 95 L N 0.854 121.999 121.223 -0.130 0.000 2.676 95 L HA 0.464 4.805 4.340 0.000 0.000 0.262 95 L C -1.090 175.731 176.870 -0.081 0.000 0.932 95 L CA -0.751 54.013 54.840 -0.127 0.000 0.932 95 L CB 1.622 43.559 42.059 -0.203 0.000 1.355 95 L HN -0.215 nan 8.230 nan 0.000 0.421 96 K N 3.296 123.685 120.400 -0.017 0.000 2.295 96 K HA 0.608 4.928 4.320 0.000 0.000 0.270 96 K C 0.841 177.525 176.600 0.140 0.000 1.011 96 K CA 0.989 57.289 56.287 0.023 0.000 0.953 96 K CB 0.564 33.080 32.500 0.026 0.000 0.956 96 K HN 1.032 nan 8.250 nan 0.000 0.477 97 G N 2.452 111.290 108.800 0.065 0.000 2.566 97 G HA2 -0.362 3.599 3.960 0.000 0.000 0.280 97 G HA3 -0.362 3.599 3.960 0.000 0.000 0.280 97 G C -0.431 174.540 174.900 0.119 0.000 1.225 97 G CA 0.485 45.616 45.100 0.053 0.000 0.966 97 G HN 1.067 nan 8.290 nan 0.000 0.560 98 H N -0.945 118.119 119.070 -0.009 0.000 2.756 98 H HA -0.150 4.406 4.556 0.000 0.000 0.315 98 H C 1.740 177.067 175.328 -0.002 0.000 1.210 98 H CA 1.230 57.275 56.048 -0.005 0.000 1.150 98 H CB -1.072 28.675 29.762 -0.026 0.000 1.463 98 H HN 0.633 nan 8.280 nan 0.000 0.427 99 R N 0.569 121.120 120.500 0.086 0.000 2.189 99 R HA -0.115 4.225 4.340 0.000 0.000 0.223 99 R C 1.887 178.266 176.300 0.132 0.000 1.092 99 R CA 1.362 57.535 56.100 0.121 0.000 0.989 99 R CB 0.011 30.412 30.300 0.167 0.000 0.876 99 R HN 0.645 nan 8.270 nan 0.000 0.457 100 D N 0.566 121.033 120.400 0.111 0.000 2.123 100 D HA -0.191 4.450 4.640 0.000 0.000 0.196 100 D C 1.598 177.962 176.300 0.107 0.000 0.992 100 D CA 1.544 55.611 54.000 0.111 0.000 0.833 100 D CB -0.227 40.634 40.800 0.102 0.000 0.954 100 D HN 0.223 nan 8.370 nan 0.000 0.455 101 A N 0.910 123.791 122.820 0.102 0.000 1.930 101 A HA -0.062 4.258 4.320 0.000 0.000 0.215 101 A C 2.395 180.017 177.584 0.064 0.000 1.176 101 A CA 0.827 52.909 52.037 0.075 0.000 0.632 101 A CB -0.449 18.584 19.000 0.056 0.000 0.819 101 A HN 0.095 nan 8.150 nan 0.000 0.445 102 R N -0.248 120.289 120.500 0.061 0.000 2.091 102 R HA -0.139 4.202 4.340 0.000 0.000 0.238 102 R C 2.474 178.876 176.300 0.170 0.000 1.136 102 R CA 1.228 57.371 56.100 0.072 0.000 0.959 102 R CB -0.527 29.780 30.300 0.012 0.000 0.856 102 R HN 0.511 nan 8.270 nan 0.000 0.437 103 A N 1.466 124.394 122.820 0.180 0.000 1.873 103 A HA -0.218 4.102 4.320 0.000 0.000 0.218 103 A C 2.424 180.103 177.584 0.158 0.000 1.193 103 A CA 2.011 54.156 52.037 0.180 0.000 0.629 103 A CB -0.841 18.246 19.000 0.144 0.000 0.826 103 A HN 0.429 nan 8.150 nan 0.000 0.447 104 A N -0.516 122.385 122.820 0.136 0.000 1.908 104 A HA -0.064 4.256 4.320 0.000 0.000 0.218 104 A C 2.215 179.878 177.584 0.132 0.000 1.181 104 A CA 1.619 53.738 52.037 0.135 0.000 0.627 104 A CB -0.621 18.456 19.000 0.128 0.000 0.818 104 A HN 0.494 nan 8.150 nan 0.000 0.445 105 L N -0.970 120.323 121.223 0.116 0.000 2.056 105 L HA -0.177 4.163 4.340 0.000 0.000 0.207 105 L C 2.414 179.375 176.870 0.151 0.000 1.078 105 L CA 1.824 56.724 54.840 0.099 0.000 0.749 105 L CB -0.612 41.483 42.059 0.059 0.000 0.901 105 L HN 0.480 nan 8.230 nan 0.000 0.433 106 D N 0.410 120.937 120.400 0.212 0.000 2.117 106 D HA -0.187 4.453 4.640 0.000 0.000 0.197 106 D C 2.169 178.675 176.300 0.343 0.000 0.987 106 D CA 1.210 55.398 54.000 0.313 0.000 0.829 106 D CB 0.060 41.088 40.800 0.380 0.000 0.961 106 D HN 0.213 nan 8.370 nan 0.000 0.460 107 I N 0.464 121.179 120.570 0.241 0.000 2.226 107 I HA -0.233 3.937 4.170 0.000 0.000 0.245 107 I C 2.468 178.716 176.117 0.219 0.000 1.100 107 I CA 1.108 62.530 61.300 0.203 0.000 1.374 107 I CB -0.305 37.776 38.000 0.135 0.000 1.057 107 I HN 0.069 nan 8.210 nan 0.000 0.413 108 A N -0.261 122.665 122.820 0.176 0.000 1.933 108 A HA -0.228 4.092 4.320 0.000 0.000 0.218 108 A C 2.436 180.090 177.584 0.117 0.000 1.175 108 A CA 1.805 53.916 52.037 0.124 0.000 0.628 108 A CB -1.224 17.807 19.000 0.052 0.000 0.814 108 A HN 0.550 nan 8.150 nan 0.000 0.444 109 C N -2.888 116.498 119.300 0.144 0.000 2.429 109 C HA -0.144 4.317 4.460 0.000 0.000 0.277 109 C C 2.372 177.462 174.990 0.167 0.000 1.262 109 C CA 0.586 59.672 59.018 0.114 0.000 1.733 109 C CB -1.746 26.061 27.740 0.111 0.000 2.010 109 C HN 0.834 nan 8.230 nan 0.000 0.483 110 W N 0.977 122.353 121.300 0.127 0.000 2.402 110 W HA -0.091 4.569 4.660 0.000 0.000 0.286 110 W C 2.268 178.794 176.519 0.012 0.000 1.221 110 W CA 1.515 58.874 57.345 0.024 0.000 1.257 110 W CB -0.443 28.916 29.460 -0.169 0.000 1.120 110 W HN 0.341 nan 8.180 nan 0.000 0.551 111 D N 0.335 120.876 120.400 0.236 0.000 2.097 111 D HA -0.184 4.457 4.640 0.000 0.000 0.195 111 D C 1.915 178.277 176.300 0.104 0.000 0.989 111 D CA 1.582 55.668 54.000 0.142 0.000 0.827 111 D CB -0.377 40.512 40.800 0.148 0.000 0.966 111 D HN 0.103 nan 8.370 nan 0.000 0.456 112 I N 0.594 121.213 120.570 0.082 0.000 2.179 112 I HA -0.269 3.901 4.170 0.000 0.000 0.242 112 I C 2.538 178.672 176.117 0.029 0.000 1.088 112 I CA 1.199 62.522 61.300 0.037 0.000 1.357 112 I CB -0.313 37.688 38.000 0.003 0.000 1.051 112 I HN 0.007 nan 8.210 nan 0.000 0.409 113 A N 0.680 123.523 122.820 0.039 0.000 1.883 113 A HA -0.206 4.115 4.320 0.000 0.000 0.217 113 A C 2.538 180.151 177.584 0.048 0.000 1.186 113 A CA 2.042 54.084 52.037 0.010 0.000 0.624 113 A CB -0.945 18.056 19.000 0.002 0.000 0.822 113 A HN 0.443 nan 8.150 nan 0.000 0.444 114 A N -0.734 122.143 122.820 0.096 0.000 1.877 114 A HA -0.217 4.104 4.320 0.000 0.000 0.216 114 A C 2.128 179.737 177.584 0.041 0.000 1.186 114 A CA 1.698 53.781 52.037 0.078 0.000 0.620 114 A CB -0.629 18.410 19.000 0.064 0.000 0.822 114 A HN 0.656 nan 8.150 nan 0.000 0.443 115 Q N -0.636 119.188 119.800 0.039 0.000 2.124 115 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 115 Q C 2.376 178.389 176.000 0.022 0.000 0.977 115 Q CA 1.279 57.101 55.803 0.032 0.000 0.850 115 Q CB -0.400 28.362 28.738 0.040 0.000 0.901 115 Q HN 0.686 nan 8.270 nan 0.000 0.429 116 A N 1.057 123.885 122.820 0.015 0.000 1.933 116 A HA -0.085 4.236 4.320 0.000 0.000 0.218 116 A C 2.179 179.765 177.584 0.004 0.000 1.175 116 A CA 1.588 53.626 52.037 0.002 0.000 0.628 116 A CB -0.546 18.446 19.000 -0.014 0.000 0.814 116 A HN 0.379 nan 8.150 nan 0.000 0.444 117 A N -1.686 121.141 122.820 0.011 0.000 2.218 117 A HA 0.418 4.738 4.320 0.000 0.000 0.209 117 A C 1.703 179.298 177.584 0.018 0.000 1.168 117 A CA 1.111 53.156 52.037 0.014 0.000 0.804 117 A CB -0.949 18.065 19.000 0.024 0.000 0.834 117 A HN 1.909 nan 8.150 nan 0.000 0.482 118 G N -0.709 108.103 108.800 0.019 0.000 2.295 118 G HA2 -0.199 3.762 3.960 0.000 0.000 0.287 118 G HA3 -0.199 3.762 3.960 0.000 0.000 0.287 118 G C -0.215 174.698 174.900 0.021 0.000 1.055 118 G CA 0.632 45.744 45.100 0.020 0.000 0.922 118 G HN 0.522 nan 8.290 nan 0.000 0.503 119 L N 0.303 121.540 121.223 0.023 0.000 2.401 119 L HA 0.509 4.850 4.340 0.000 0.000 0.266 119 L C -1.991 174.884 176.870 0.009 0.000 0.991 119 L CA -2.568 52.286 54.840 0.023 0.000 0.818 119 L CB 2.876 44.953 42.059 0.030 0.000 1.321 119 L HN -0.074 nan 8.230 nan 0.000 0.413 120 P HA -0.028 nan 4.420 nan 0.000 0.269 120 P C 0.560 177.799 177.300 -0.103 0.000 1.215 120 P CA -0.371 62.717 63.100 -0.020 0.000 0.780 120 P CB 1.240 33.013 31.700 0.122 0.000 0.898 121 L N 3.870 124.848 121.223 -0.409 0.000 2.079 121 L HA -0.183 4.158 4.340 0.000 0.000 0.210 121 L C 2.493 179.301 176.870 -0.103 0.000 1.081 121 L CA 2.026 56.677 54.840 -0.314 0.000 0.752 121 L CB -1.364 40.387 42.059 -0.513 0.000 0.896 121 L HN 0.572 nan 8.230 nan 0.000 0.433 122 C N -2.098 117.274 119.300 0.119 0.000 2.411 122 C HA -0.107 4.354 4.460 0.000 0.000 0.279 122 C C 2.067 177.075 174.990 0.031 0.000 1.288 122 C CA 0.592 59.674 59.018 0.107 0.000 1.764 122 C CB -1.491 26.335 27.740 0.144 0.000 1.974 122 C HN 0.534 nan 8.230 nan 0.000 0.498 123 D N 0.405 120.827 120.400 0.037 0.000 2.347 123 D HA 0.072 4.712 4.640 0.000 0.000 0.213 123 D C 2.023 178.345 176.300 0.036 0.000 0.985 123 D CA 0.715 54.731 54.000 0.028 0.000 0.879 123 D CB -0.161 40.657 40.800 0.031 0.000 0.919 123 D HN 0.497 nan 8.370 nan 0.000 0.526 124 M N -0.052 119.576 119.600 0.046 0.000 2.502 124 M HA 0.037 4.517 4.480 0.000 0.000 0.243 124 M C 0.943 177.307 176.300 0.107 0.000 1.130 124 M CA 0.703 56.072 55.300 0.115 0.000 1.055 124 M CB -0.079 32.641 32.600 0.200 0.000 1.457 124 M HN -0.069 nan 8.290 nan 0.000 0.488 125 T N -3.183 111.364 114.554 -0.011 0.000 3.293 125 T HA 0.574 4.925 4.350 0.000 0.000 0.276 125 T C 1.066 175.729 174.700 -0.063 0.000 1.003 125 T CA 0.359 62.398 62.100 -0.101 0.000 0.916 125 T CB 0.318 69.037 68.868 -0.247 0.000 1.134 125 T HN 0.490 nan 8.240 nan 0.000 0.530 126 G N -0.062 108.730 108.800 -0.014 0.000 2.391 126 G HA2 0.332 4.292 3.960 0.000 0.000 0.204 126 G HA3 0.332 4.292 3.960 0.000 0.000 0.204 126 G C 0.565 175.461 174.900 -0.007 0.000 1.012 126 G CA -0.138 44.955 45.100 -0.012 0.000 0.651 126 G HN 1.956 nan 8.290 nan 0.000 0.494 127 G N -0.535 108.261 108.800 -0.008 0.000 2.841 127 G HA2 0.414 4.374 3.960 0.000 0.000 0.684 127 G HA3 0.414 4.374 3.960 0.000 0.000 0.684 127 G C -0.353 174.540 174.900 -0.012 0.000 1.273 127 G CA 0.462 45.560 45.100 -0.004 0.000 0.811 127 G HN 1.141 nan 8.290 nan 0.000 0.631 128 R N 1.046 121.542 120.500 -0.007 0.000 2.504 128 R HA 0.288 4.628 4.340 0.000 0.000 0.291 128 R C 0.323 176.609 176.300 -0.025 0.000 0.974 128 R CA -0.096 55.994 56.100 -0.017 0.000 1.077 128 R CB 0.242 30.535 30.300 -0.011 0.000 0.926 128 R HN 0.457 nan 8.270 nan 0.000 0.407 129 V N 4.871 124.763 119.914 -0.036 0.000 2.498 129 V HA 0.266 4.387 4.120 0.000 0.000 0.279 129 V C 0.621 176.692 176.094 -0.039 0.000 1.048 129 V CA -0.436 61.842 62.300 -0.035 0.000 0.967 129 V CB 1.129 32.927 31.823 -0.041 0.000 0.988 129 V HN 0.987 nan 8.190 nan 0.000 0.473 130 A N 4.257 127.058 122.820 -0.032 0.000 2.531 130 A HA 0.580 4.901 4.320 0.000 0.000 0.236 130 A C 0.934 178.494 177.584 -0.040 0.000 1.062 130 A CA 0.782 52.800 52.037 -0.033 0.000 0.760 130 A CB -0.541 18.444 19.000 -0.026 0.000 0.995 130 A HN 2.250 nan 8.150 nan 0.000 0.501 131 G N 1.977 110.752 108.800 -0.042 0.000 2.699 131 G HA2 0.066 4.026 3.960 0.000 0.000 0.686 131 G HA3 0.066 4.026 3.960 0.000 0.000 0.686 131 G C -2.994 171.870 174.900 -0.060 0.000 1.301 131 G CA -0.496 44.575 45.100 -0.048 0.000 0.816 131 G HN 0.790 nan 8.290 nan 0.000 0.595 132 P HA 0.414 nan 4.420 nan 0.000 0.272 132 P C 0.231 177.481 177.300 -0.083 0.000 1.223 132 P CA -0.544 62.512 63.100 -0.075 0.000 0.784 132 P CB 0.913 32.567 31.700 -0.076 0.000 0.923 133 V N 5.131 124.992 119.914 -0.089 0.000 2.488 133 V HA 0.170 4.290 4.120 0.000 0.000 0.277 133 V C -1.932 174.105 176.094 -0.094 0.000 1.046 133 V CA -1.472 60.772 62.300 -0.093 0.000 0.986 133 V CB 0.545 32.309 31.823 -0.098 0.000 0.989 133 V HN 0.566 nan 8.190 nan 0.000 0.475 134 P HA 0.131 nan 4.420 nan 0.000 0.268 134 P C -0.724 176.524 177.300 -0.086 0.000 1.205 134 P CA 0.105 63.136 63.100 -0.116 0.000 0.771 134 P CB 0.553 32.179 31.700 -0.123 0.000 0.858 135 V N 5.096 124.955 119.914 -0.092 0.000 2.513 135 V HA 0.330 4.451 4.120 0.000 0.000 0.299 135 V C 0.504 176.670 176.094 0.119 0.000 1.035 135 V CA -0.813 61.484 62.300 -0.004 0.000 0.889 135 V CB 1.760 33.559 31.823 -0.041 0.000 0.988 135 V HN 0.486 nan 8.190 nan 0.000 0.440 136 I N 4.013 124.663 120.570 0.132 0.000 2.474 136 I HA 0.327 4.497 4.170 0.000 0.000 0.287 136 I C 0.753 176.933 176.117 0.105 0.000 1.048 136 I CA 0.391 61.768 61.300 0.127 0.000 1.383 136 I CB 1.379 39.441 38.000 0.103 0.000 1.412 136 I HN 0.820 nan 8.210 nan 0.000 0.531 137 S N 5.466 121.137 115.700 -0.049 0.000 2.525 137 S HA 0.339 4.809 4.470 0.000 0.000 0.278 137 S C -0.295 174.287 174.600 -0.030 0.000 1.234 137 S CA -0.564 57.423 58.200 -0.355 0.000 1.058 137 S CB 1.460 64.367 63.200 -0.488 0.000 0.983 137 S HN 0.636 nan 8.310 nan 0.000 0.495 138 S N 3.938 119.633 115.700 -0.010 0.000 2.429 138 S HA 0.557 5.027 4.470 0.000 0.000 0.302 138 S C -0.602 174.086 174.600 0.146 0.000 1.115 138 S CA -0.876 57.388 58.200 0.107 0.000 1.095 138 S CB -0.099 63.193 63.200 0.153 0.000 0.987 138 S HN 0.674 nan 8.310 nan 0.000 0.474 139 I N 5.108 125.757 120.570 0.131 0.000 2.371 139 I HA 0.320 4.491 4.170 0.000 0.000 0.282 139 I C 1.128 177.290 176.117 0.076 0.000 1.031 139 I CA -0.472 60.874 61.300 0.076 0.000 1.180 139 I CB 0.299 38.330 38.000 0.051 0.000 1.336 139 I HN 0.700 nan 8.210 nan 0.000 0.467 140 G N 4.002 112.825 108.800 0.039 0.000 2.544 140 G HA2 0.374 4.334 3.960 0.000 0.000 0.242 140 G HA3 0.374 4.334 3.960 0.000 0.000 0.242 140 G C 0.546 175.470 174.900 0.040 0.000 1.247 140 G CA -0.415 44.716 45.100 0.053 0.000 0.840 140 G HN 0.743 nan 8.290 nan 0.000 0.578 141 G N 0.175 109.020 108.800 0.075 0.000 2.225 141 G HA2 0.409 4.370 3.960 0.000 0.000 0.245 141 G HA3 0.409 4.370 3.960 0.000 0.000 0.245 141 G C -0.332 174.583 174.900 0.025 0.000 1.249 141 G CA 0.296 45.428 45.100 0.054 0.000 0.919 141 G HN 0.668 nan 8.290 nan 0.000 0.486 142 D N -0.388 120.019 120.400 0.011 0.000 2.865 142 D HA 0.324 4.964 4.640 0.000 0.000 0.343 142 D C 0.456 176.753 176.300 -0.005 0.000 1.372 142 D CA -0.014 53.984 54.000 -0.003 0.000 0.862 142 D CB 0.544 41.332 40.800 -0.020 0.000 1.425 142 D HN 0.557 nan 8.370 nan 0.000 0.501 143 T N -0.716 113.830 114.554 -0.012 0.000 2.932 143 T HA 0.260 4.611 4.350 0.000 0.000 0.312 143 T C -1.810 172.877 174.700 -0.022 0.000 1.071 143 T CA -0.650 61.441 62.100 -0.014 0.000 1.128 143 T CB 0.988 69.846 68.868 -0.017 0.000 0.984 143 T HN 0.096 nan 8.240 nan 0.000 0.549 144 P HA -0.220 nan 4.420 nan 0.000 0.216 144 P C 1.839 179.116 177.300 -0.039 0.000 1.157 144 P CA 1.489 64.570 63.100 -0.032 0.000 0.880 144 P CB 0.009 31.690 31.700 -0.031 0.000 0.791 145 E N -0.098 120.081 120.200 -0.035 0.000 2.110 145 E HA -0.184 4.166 4.350 0.000 0.000 0.193 145 E C 1.942 178.516 176.600 -0.044 0.000 0.988 145 E CA 1.803 58.181 56.400 -0.038 0.000 0.804 145 E CB -1.243 28.438 29.700 -0.031 0.000 0.745 145 E HN 0.174 nan 8.360 nan 0.000 0.458 146 A N 1.450 124.245 122.820 -0.042 0.000 1.929 146 A HA -0.008 4.312 4.320 0.000 0.000 0.216 146 A C 2.406 179.951 177.584 -0.065 0.000 1.176 146 A CA 1.393 53.400 52.037 -0.050 0.000 0.628 146 A CB -0.469 18.505 19.000 -0.043 0.000 0.816 146 A HN 0.189 nan 8.150 nan 0.000 0.444 147 M N -1.221 118.345 119.600 -0.057 0.000 2.086 147 M HA -0.134 4.346 4.480 0.000 0.000 0.261 147 M C 2.406 178.656 176.300 -0.084 0.000 1.067 147 M CA 1.811 57.072 55.300 -0.064 0.000 1.116 147 M CB -0.322 32.253 32.600 -0.042 0.000 1.348 147 M HN 0.475 nan 8.290 nan 0.000 0.407 148 R N 0.593 121.048 120.500 -0.075 0.000 2.091 148 R HA -0.164 4.176 4.340 0.000 0.000 0.238 148 R C 2.099 178.346 176.300 -0.087 0.000 1.136 148 R CA 1.780 57.831 56.100 -0.081 0.000 0.959 148 R CB -0.266 29.994 30.300 -0.067 0.000 0.856 148 R HN 0.376 nan 8.270 nan 0.000 0.437 149 A N 0.937 123.708 122.820 -0.081 0.000 1.930 149 A HA -0.177 4.143 4.320 0.000 0.000 0.217 149 A C 2.077 179.588 177.584 -0.122 0.000 1.175 149 A CA 1.539 53.527 52.037 -0.082 0.000 0.627 149 A CB -0.380 18.579 19.000 -0.068 0.000 0.815 149 A HN 0.369 nan 8.150 nan 0.000 0.443 150 K N -0.371 119.933 120.400 -0.160 0.000 2.097 150 K HA -0.036 4.284 4.320 0.000 0.000 0.205 150 K C 1.752 178.150 176.600 -0.337 0.000 1.050 150 K CA 1.226 57.350 56.287 -0.272 0.000 0.938 150 K CB -0.178 32.169 32.500 -0.255 0.000 0.718 150 K HN 0.223 nan 8.250 nan 0.000 0.442 151 V N 1.240 121.014 119.914 -0.233 0.000 2.343 151 V HA -0.256 3.864 4.120 0.000 0.000 0.247 151 V C 2.348 178.364 176.094 -0.131 0.000 1.051 151 V CA 2.026 64.161 62.300 -0.276 0.000 1.036 151 V CB -0.613 31.025 31.823 -0.309 0.000 0.654 151 V HN 0.470 nan 8.190 nan 0.000 0.451 152 A N -0.068 122.700 122.820 -0.087 0.000 1.933 152 A HA -0.241 4.079 4.320 0.000 0.000 0.218 152 A C 2.424 180.014 177.584 0.009 0.000 1.175 152 A CA 1.942 53.969 52.037 -0.017 0.000 0.628 152 A CB -0.545 18.440 19.000 -0.024 0.000 0.814 152 A HN 0.505 nan 8.150 nan 0.000 0.444 153 R N -1.331 119.136 120.500 -0.055 0.000 2.066 153 R HA -0.178 4.162 4.340 0.000 0.000 0.232 153 R C 2.019 178.380 176.300 0.101 0.000 1.131 153 R CA 1.723 57.804 56.100 -0.031 0.000 0.955 153 R CB -0.456 29.758 30.300 -0.143 0.000 0.851 153 R HN 0.584 nan 8.270 nan 0.000 0.432 154 H N 0.314 119.407 119.070 0.039 0.000 2.389 154 H HA -0.075 4.481 4.556 0.000 0.000 0.299 154 H C 2.073 177.578 175.328 0.296 0.000 1.081 154 H CA 1.558 57.657 56.048 0.086 0.000 1.345 154 H CB -0.323 29.366 29.762 -0.121 0.000 1.393 154 H HN 0.256 nan 8.280 nan 0.000 0.520 155 R N 0.732 121.455 120.500 0.372 0.000 2.083 155 R HA -0.134 4.206 4.340 0.000 0.000 0.237 155 R C 2.282 178.709 176.300 0.213 0.000 1.137 155 R CA 1.475 57.752 56.100 0.295 0.000 0.951 155 R CB -0.233 30.196 30.300 0.215 0.000 0.851 155 R HN 0.276 nan 8.270 nan 0.000 0.434 156 A N 0.453 123.375 122.820 0.171 0.000 2.019 156 A HA -0.162 4.158 4.320 0.000 0.000 0.219 156 A C 1.850 179.518 177.584 0.140 0.000 1.164 156 A CA 1.290 53.403 52.037 0.126 0.000 0.644 156 A CB -0.245 18.810 19.000 0.092 0.000 0.805 156 A HN 0.543 nan 8.150 nan 0.000 0.449 157 Q N -1.954 117.976 119.800 0.216 0.000 2.451 157 Q HA 0.251 4.592 4.340 0.000 0.000 0.206 157 Q C 1.177 177.255 176.000 0.129 0.000 0.947 157 Q CA 0.451 56.381 55.803 0.212 0.000 0.937 157 Q CB 0.191 29.145 28.738 0.361 0.000 1.025 157 Q HN 0.854 nan 8.270 nan 0.000 0.511 158 G N 0.161 109.049 108.800 0.146 0.000 2.179 158 G HA2 -0.235 3.726 3.960 0.000 0.000 0.220 158 G HA3 -0.235 3.726 3.960 0.000 0.000 0.220 158 G C -0.116 174.781 174.900 -0.005 0.000 0.990 158 G CA -0.640 44.480 45.100 0.033 0.000 0.646 158 G HN 0.239 nan 8.290 nan 0.000 0.517 159 F N 1.059 121.003 119.950 -0.009 0.000 2.518 159 F HA 0.428 4.955 4.527 0.000 0.000 0.359 159 F C 1.782 177.501 175.800 -0.134 0.000 1.118 159 F CA 0.470 58.413 58.000 -0.095 0.000 1.287 159 F CB 0.819 39.742 39.000 -0.129 0.000 1.132 159 F HN -0.140 nan 8.300 nan 0.000 0.587 160 K N 1.748 122.126 120.400 -0.036 0.000 2.387 160 K HA 0.203 4.523 4.320 0.000 0.000 0.197 160 K C 0.714 177.158 176.600 -0.259 0.000 1.127 160 K CA 0.333 56.568 56.287 -0.087 0.000 0.950 160 K CB 0.741 33.218 32.500 -0.038 0.000 1.017 160 K HN 0.702 nan 8.250 nan 0.000 0.519 161 G N 1.895 110.527 108.800 -0.280 0.000 2.379 161 G HA2 0.420 4.381 3.960 0.000 0.000 0.327 161 G HA3 0.420 4.381 3.960 0.000 0.000 0.327 161 G C -0.991 173.628 174.900 -0.468 0.000 1.145 161 G CA -0.332 44.649 45.100 -0.199 0.000 0.905 161 G HN 0.112 nan 8.290 nan 0.000 0.466 162 H N 0.861 119.838 119.070 -0.155 0.000 2.609 162 H HA 0.396 4.952 4.556 0.000 0.000 0.344 162 H C -0.738 174.557 175.328 -0.055 0.000 1.040 162 H CA -0.528 55.455 56.048 -0.108 0.000 1.216 162 H CB 2.186 31.860 29.762 -0.146 0.000 1.529 162 H HN 0.457 nan 8.280 nan 0.000 0.519 163 S N 4.024 119.790 115.700 0.110 0.000 2.422 163 S HA 0.429 4.899 4.470 0.000 0.000 0.298 163 S C 0.150 174.800 174.600 0.083 0.000 1.118 163 S CA -0.846 57.392 58.200 0.063 0.000 1.083 163 S CB -0.571 62.662 63.200 0.055 0.000 0.971 163 S HN 0.562 nan 8.310 nan 0.000 0.478 164 I N 2.605 123.211 120.570 0.061 0.000 2.389 164 I HA 0.630 4.801 4.170 0.000 0.000 0.288 164 I C -0.470 175.672 176.117 0.042 0.000 0.999 164 I CA -1.014 60.325 61.300 0.064 0.000 1.129 164 I CB 1.401 39.444 38.000 0.071 0.000 1.288 164 I HN 0.211 nan 8.210 nan 0.000 0.444 165 K N 7.868 128.303 120.400 0.058 0.000 2.276 165 K HA 0.569 4.889 4.320 0.000 0.000 0.283 165 K C -0.340 176.287 176.600 0.046 0.000 1.044 165 K CA -0.245 56.076 56.287 0.057 0.000 0.944 165 K CB 1.813 34.372 32.500 0.099 0.000 1.012 165 K HN 0.846 nan 8.250 nan 0.000 0.472 166 I N -3.120 117.471 120.570 0.035 0.000 3.108 166 I HA 0.796 4.967 4.170 0.000 0.000 0.312 166 I C 0.200 176.331 176.117 0.024 0.000 1.095 166 I CA -1.086 60.235 61.300 0.035 0.000 1.000 166 I CB 2.465 40.484 38.000 0.033 0.000 1.229 166 I HN 0.556 nan 8.210 nan 0.000 0.454 167 G N 1.958 110.772 108.800 0.024 0.000 2.614 167 G HA2 0.365 4.325 3.960 0.000 0.000 0.223 167 G HA3 0.365 4.325 3.960 0.000 0.000 0.223 167 G C -0.486 174.417 174.900 0.004 0.000 1.171 167 G CA -0.305 44.770 45.100 -0.041 0.000 0.938 167 G HN 1.095 nan 8.290 nan 0.000 0.561 168 A N 0.993 123.864 122.820 0.085 0.000 2.328 168 A HA 0.845 5.165 4.320 0.000 0.000 0.284 168 A C 1.143 178.810 177.584 0.138 0.000 1.160 168 A CA 0.533 52.635 52.037 0.108 0.000 0.818 168 A CB 0.539 19.607 19.000 0.114 0.000 1.087 168 A HN 2.145 nan 8.150 nan 0.000 0.504 169 S N 2.132 117.882 115.700 0.082 0.000 2.580 169 S HA 0.050 4.520 4.470 0.000 0.000 0.266 169 S C 0.809 175.465 174.600 0.093 0.000 1.354 169 S CA 0.144 58.393 58.200 0.081 0.000 1.008 169 S CB 0.465 63.694 63.200 0.049 0.000 0.898 169 S HN 0.678 nan 8.310 nan 0.000 0.555 170 E N 1.653 121.903 120.200 0.083 0.000 2.070 170 E HA -0.192 4.158 4.350 0.000 0.000 0.197 170 E C 2.471 179.092 176.600 0.034 0.000 1.004 170 E CA 1.727 58.160 56.400 0.053 0.000 0.805 170 E CB -1.171 28.553 29.700 0.041 0.000 0.744 170 E HN 0.845 nan 8.360 nan 0.000 0.451 171 A N 1.366 124.205 122.820 0.032 0.000 1.917 171 A HA -0.240 4.080 4.320 0.000 0.000 0.219 171 A C 1.936 179.534 177.584 0.022 0.000 1.182 171 A CA 1.868 53.919 52.037 0.023 0.000 0.633 171 A CB -0.547 18.465 19.000 0.021 0.000 0.819 171 A HN 0.258 nan 8.150 nan 0.000 0.448 172 E N -2.022 118.197 120.200 0.031 0.000 2.482 172 E HA 0.253 4.603 4.350 0.000 0.000 0.196 172 E C 1.163 177.778 176.600 0.026 0.000 1.047 172 E CA 0.388 56.806 56.400 0.029 0.000 0.869 172 E CB -0.022 29.700 29.700 0.037 0.000 0.836 172 E HN 0.764 nan 8.360 nan 0.000 0.520 173 G N -0.223 108.591 108.800 0.024 0.000 2.318 173 G HA2 -0.116 3.844 3.960 0.000 0.000 0.172 173 G HA3 -0.116 3.844 3.960 0.000 0.000 0.172 173 G C 0.727 175.630 174.900 0.005 0.000 1.002 173 G CA -0.330 44.777 45.100 0.011 0.000 0.697 173 G HN 0.641 nan 8.290 nan 0.000 0.483 174 G N 0.743 109.565 108.800 0.037 0.000 2.578 174 G HA2 -0.106 3.854 3.960 0.000 0.000 0.275 174 G HA3 -0.106 3.854 3.960 0.000 0.000 0.275 174 G C -0.635 174.210 174.900 -0.090 0.000 1.271 174 G CA 0.937 46.048 45.100 0.018 0.000 0.941 174 G HN 0.667 nan 8.290 nan 0.000 0.564 175 P HA -0.006 nan 4.420 nan 0.000 0.216 175 P C 2.220 179.428 177.300 -0.153 0.000 1.150 175 P CA 3.067 65.901 63.100 -0.443 0.000 0.837 175 P CB -0.334 31.063 31.700 -0.505 0.000 0.786 176 A N -0.564 122.188 122.820 -0.112 0.000 1.908 176 A HA -0.205 4.115 4.320 0.000 0.000 0.218 176 A C 2.144 179.706 177.584 -0.036 0.000 1.181 176 A CA 1.641 53.640 52.037 -0.063 0.000 0.627 176 A CB -1.665 17.305 19.000 -0.051 0.000 0.818 176 A HN 0.169 nan 8.150 nan 0.000 0.445 177 L N 0.072 121.282 121.223 -0.020 0.000 2.027 177 L HA -0.147 4.194 4.340 0.000 0.000 0.206 177 L C 1.714 178.589 176.870 0.009 0.000 1.074 177 L CA 2.472 57.311 54.840 -0.001 0.000 0.745 177 L CB -0.726 41.343 42.059 0.016 0.000 0.898 177 L HN 0.343 nan 8.230 nan 0.000 0.433 178 D N -0.122 120.297 120.400 0.032 0.000 2.123 178 D HA -0.184 4.456 4.640 0.000 0.000 0.196 178 D C 2.156 178.462 176.300 0.011 0.000 0.992 178 D CA 1.577 55.606 54.000 0.049 0.000 0.833 178 D CB -0.143 40.737 40.800 0.133 0.000 0.954 178 D HN 0.507 nan 8.370 nan 0.000 0.455 179 A N 0.958 123.772 122.820 -0.010 0.000 1.902 179 A HA -0.195 4.125 4.320 0.000 0.000 0.217 179 A C 2.102 179.666 177.584 -0.034 0.000 1.181 179 A CA 1.428 53.449 52.037 -0.027 0.000 0.623 179 A CB -0.474 18.504 19.000 -0.037 0.000 0.818 179 A HN 0.195 nan 8.150 nan 0.000 0.443 180 E N -0.490 119.692 120.200 -0.030 0.000 2.077 180 E HA -0.186 4.164 4.350 0.000 0.000 0.193 180 E C 2.346 178.923 176.600 -0.037 0.000 0.989 180 E CA 1.103 57.483 56.400 -0.034 0.000 0.800 180 E CB -0.156 29.528 29.700 -0.027 0.000 0.746 180 E HN 0.537 nan 8.360 nan 0.000 0.452 181 R N 0.450 120.933 120.500 -0.027 0.000 2.080 181 R HA -0.163 4.178 4.340 0.000 0.000 0.236 181 R C 2.437 178.708 176.300 -0.048 0.000 1.137 181 R CA 1.450 57.533 56.100 -0.029 0.000 0.943 181 R CB -0.441 29.854 30.300 -0.009 0.000 0.846 181 R HN 0.196 nan 8.270 nan 0.000 0.431 182 I N 0.112 120.652 120.570 -0.049 0.000 2.163 182 I HA -0.291 3.879 4.170 0.000 0.000 0.243 182 I C 2.221 178.269 176.117 -0.115 0.000 1.085 182 I CA 1.505 62.758 61.300 -0.078 0.000 1.347 182 I CB -0.486 37.476 38.000 -0.065 0.000 1.044 182 I HN 0.218 nan 8.210 nan 0.000 0.408 183 T N 0.699 115.197 114.554 -0.092 0.000 2.720 183 T HA -0.194 4.157 4.350 0.000 0.000 0.268 183 T C 2.017 176.651 174.700 -0.110 0.000 1.037 183 T CA 1.570 63.611 62.100 -0.099 0.000 1.144 183 T CB -0.329 68.497 68.868 -0.071 0.000 0.864 183 T HN 0.497 nan 8.240 nan 0.000 0.444 184 A N 0.387 123.153 122.820 -0.091 0.000 1.898 184 A HA -0.107 4.213 4.320 0.000 0.000 0.216 184 A C 2.659 180.175 177.584 -0.113 0.000 1.181 184 A CA 1.404 53.390 52.037 -0.086 0.000 0.620 184 A CB -1.212 17.749 19.000 -0.064 0.000 0.819 184 A HN 0.630 nan 8.150 nan 0.000 0.442 185 C N -0.530 118.690 119.300 -0.134 0.000 2.432 185 C HA 0.064 4.524 4.460 0.000 0.000 0.282 185 C C 2.155 176.966 174.990 -0.298 0.000 1.388 185 C CA 0.711 59.635 59.018 -0.156 0.000 1.777 185 C CB -1.179 26.499 27.740 -0.103 0.000 1.882 185 C HN 0.578 nan 8.230 nan 0.000 0.520 186 L N 0.127 121.122 121.223 -0.379 0.000 2.640 186 L HA 0.169 4.509 4.340 0.000 0.000 0.230 186 L C 2.538 179.261 176.870 -0.244 0.000 1.123 186 L CA 0.537 55.069 54.840 -0.515 0.000 0.900 186 L CB -0.834 40.896 42.059 -0.549 0.000 1.146 186 L HN 0.202 nan 8.230 nan 0.000 0.484 187 A N 0.212 122.937 122.820 -0.158 0.000 1.972 187 A HA -0.156 4.164 4.320 0.000 0.000 0.219 187 A C 1.417 178.967 177.584 -0.057 0.000 1.169 187 A CA 1.430 53.411 52.037 -0.093 0.000 0.635 187 A CB -0.184 18.771 19.000 -0.074 0.000 0.810 187 A HN 0.326 nan 8.150 nan 0.000 0.446 188 D N -0.595 119.778 120.400 -0.044 0.000 2.388 188 D HA 0.086 4.727 4.640 0.000 0.000 0.221 188 D C 0.142 176.464 176.300 0.037 0.000 1.133 188 D CA -0.189 53.810 54.000 -0.003 0.000 0.831 188 D CB -0.149 40.652 40.800 0.002 0.000 0.962 188 D HN 0.270 nan 8.370 nan 0.000 0.502 189 R N 1.631 122.149 120.500 0.030 0.000 2.474 189 R HA -0.081 4.259 4.340 0.000 0.000 0.290 189 R C 0.248 176.609 176.300 0.103 0.000 0.918 189 R CA 0.748 56.905 56.100 0.094 0.000 1.130 189 R CB 0.343 30.669 30.300 0.043 0.000 0.881 189 R HN 0.083 nan 8.270 nan 0.000 0.416 190 Q N 3.305 123.192 119.800 0.146 0.000 2.351 190 Q HA 0.431 4.771 4.340 0.000 0.000 0.273 190 Q C -2.227 173.847 176.000 0.122 0.000 1.077 190 Q CA -2.325 53.547 55.803 0.114 0.000 0.843 190 Q CB 1.490 30.294 28.738 0.110 0.000 1.367 190 Q HN 0.410 nan 8.270 nan 0.000 0.449 191 P HA 0.078 nan 4.420 nan 0.000 0.267 191 P C 0.377 177.732 177.300 0.092 0.000 1.200 191 P CA 0.840 63.991 63.100 0.086 0.000 0.772 191 P CB 0.334 32.071 31.700 0.061 0.000 0.855 192 G N 0.465 109.322 108.800 0.095 0.000 2.143 192 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 192 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 192 G C -0.060 174.901 174.900 0.101 0.000 0.991 192 G CA -0.197 44.953 45.100 0.084 0.000 0.689 192 G HN 0.563 nan 8.290 nan 0.000 0.522 193 E N -1.798 118.494 120.200 0.153 0.000 2.232 193 E HA 0.650 5.000 4.350 0.000 0.000 0.265 193 E C -0.664 176.069 176.600 0.221 0.000 1.001 193 E CA -0.953 55.537 56.400 0.151 0.000 0.870 193 E CB 1.359 31.192 29.700 0.223 0.000 1.175 193 E HN 0.262 nan 8.360 nan 0.000 0.407 194 W N 1.670 122.862 121.300 -0.180 0.000 2.998 194 W HA 0.413 5.074 4.660 0.000 0.000 0.335 194 W C -1.912 174.418 176.519 -0.315 0.000 1.110 194 W CA -0.438 56.840 57.345 -0.111 0.000 1.230 194 W CB 1.073 30.481 29.460 -0.086 0.000 1.405 194 W HN 0.409 nan 8.180 nan 0.000 0.493 195 Y N 5.951 125.927 120.300 -0.539 0.000 2.406 195 Y HA 0.597 5.147 4.550 0.000 0.000 0.340 195 Y C -0.926 174.466 175.900 -0.847 0.000 0.975 195 Y CA -1.135 56.681 58.100 -0.472 0.000 1.056 195 Y CB 1.928 40.267 38.460 -0.202 0.000 1.210 195 Y HN 0.225 nan 8.280 nan 0.000 0.448 196 L N 3.361 124.276 121.223 -0.513 0.000 2.342 196 L HA 0.820 5.161 4.340 0.000 0.000 0.276 196 L C -0.585 176.190 176.870 -0.158 0.000 0.997 196 L CA -0.766 53.800 54.840 -0.457 0.000 0.838 196 L CB 1.131 42.917 42.059 -0.455 0.000 1.224 196 L HN 0.711 nan 8.230 nan 0.000 0.416 197 A N 3.346 126.097 122.820 -0.114 0.000 2.343 197 A HA 0.428 4.748 4.320 0.000 0.000 0.305 197 A C -0.520 177.043 177.584 -0.035 0.000 1.308 197 A CA -0.394 51.614 52.037 -0.049 0.000 0.949 197 A CB -0.218 18.758 19.000 -0.041 0.000 1.148 197 A HN 0.656 nan 8.150 nan 0.000 0.545 198 D N 3.017 123.406 120.400 -0.018 0.000 2.359 198 D HA 0.505 5.146 4.640 0.000 0.000 0.230 198 D C 0.745 177.044 176.300 -0.002 0.000 1.118 198 D CA 0.247 54.240 54.000 -0.012 0.000 0.844 198 D CB 1.442 42.232 40.800 -0.017 0.000 1.059 198 D HN 0.398 nan 8.370 nan 0.000 0.493 199 A N 3.813 126.629 122.820 -0.007 0.000 2.275 199 A HA 0.094 4.414 4.320 0.000 0.000 0.212 199 A C 0.813 178.397 177.584 -0.000 0.000 1.201 199 A CA -0.141 51.889 52.037 -0.012 0.000 0.843 199 A CB -0.636 18.343 19.000 -0.035 0.000 0.873 199 A HN 0.789 nan 8.150 nan 0.000 0.492 200 N N 0.657 119.368 118.700 0.018 0.000 2.714 200 N HA -0.225 4.515 4.740 0.000 0.000 0.252 200 N C -0.056 175.474 175.510 0.034 0.000 1.014 200 N CA 0.863 53.944 53.050 0.052 0.000 0.735 200 N CB -1.807 36.733 38.487 0.088 0.000 0.924 200 N HN 0.711 nan 8.380 nan 0.000 0.540 201 N N -3.000 115.701 118.700 0.002 0.000 2.714 201 N HA -0.219 4.521 4.740 0.000 0.000 0.250 201 N C 0.890 176.390 175.510 -0.018 0.000 1.117 201 N CA 0.520 53.561 53.050 -0.014 0.000 0.719 201 N CB -0.885 37.592 38.487 -0.017 0.000 1.081 201 N HN 0.669 nan 8.380 nan 0.000 0.557 202 G N -0.548 108.232 108.800 -0.032 0.000 3.020 202 G HA2 0.307 4.267 3.960 0.000 0.000 0.217 202 G HA3 0.307 4.267 3.960 0.000 0.000 0.217 202 G C 0.413 175.241 174.900 -0.120 0.000 1.144 202 G CA -0.127 44.942 45.100 -0.052 0.000 0.760 202 G HN 0.153 nan 8.290 nan 0.000 0.548 203 L N 2.174 123.313 121.223 -0.140 0.000 2.325 203 L HA 0.416 4.757 4.340 0.000 0.000 0.279 203 L C 0.823 177.641 176.870 -0.086 0.000 1.054 203 L CA -0.934 53.777 54.840 -0.214 0.000 0.804 203 L CB 1.440 43.377 42.059 -0.204 0.000 1.200 203 L HN 0.032 nan 8.230 nan 0.000 0.436 204 T N -1.341 113.187 114.554 -0.043 0.000 2.860 204 T HA 0.163 4.513 4.350 0.000 0.000 0.299 204 T C 1.316 176.041 174.700 0.041 0.000 1.045 204 T CA -0.858 61.252 62.100 0.017 0.000 1.071 204 T CB 1.481 70.378 68.868 0.047 0.000 0.985 204 T HN 0.280 nan 8.240 nan 0.000 0.537 205 V N 1.090 121.022 119.914 0.029 0.000 2.332 205 V HA -0.146 3.974 4.120 0.000 0.000 0.248 205 V C 2.896 179.018 176.094 0.046 0.000 1.055 205 V CA 2.152 64.468 62.300 0.027 0.000 1.038 205 V CB -0.974 30.856 31.823 0.012 0.000 0.651 205 V HN 1.042 nan 8.190 nan 0.000 0.450 206 E N 0.168 120.398 120.200 0.051 0.000 2.058 206 E HA -0.319 4.031 4.350 0.000 0.000 0.194 206 E C 2.175 178.819 176.600 0.072 0.000 0.997 206 E CA 2.272 58.700 56.400 0.047 0.000 0.801 206 E CB -0.244 29.480 29.700 0.040 0.000 0.746 206 E HN 0.845 nan 8.360 nan 0.000 0.450 207 H N -0.285 118.782 119.070 -0.004 0.000 2.321 207 H HA -0.065 4.491 4.556 0.001 0.000 0.300 207 H C 1.996 177.319 175.328 -0.008 0.000 1.087 207 H CA 2.159 58.205 56.048 -0.004 0.000 1.319 207 H CB -0.109 29.653 29.762 -0.001 0.000 1.379 207 H HN 0.238 nan 8.280 nan 0.000 0.501 208 A N 0.932 123.897 122.820 0.241 0.000 1.883 208 A HA -0.168 4.152 4.320 0.000 0.000 0.217 208 A C 2.510 180.130 177.584 0.059 0.000 1.186 208 A CA 1.760 53.884 52.037 0.145 0.000 0.624 208 A CB -0.983 18.058 19.000 0.069 0.000 0.822 208 A HN 0.500 nan 8.150 nan 0.000 0.444 209 L N -1.329 119.914 121.223 0.034 0.000 2.083 209 L HA -0.202 4.138 4.340 0.000 0.000 0.209 209 L C 2.889 179.751 176.870 -0.013 0.000 1.083 209 L CA 1.560 56.403 54.840 0.006 0.000 0.752 209 L CB -0.470 41.591 42.059 0.004 0.000 0.899 209 L HN 0.362 nan 8.230 nan 0.000 0.433 210 R N -0.524 119.957 120.500 -0.031 0.000 2.081 210 R HA -0.178 4.163 4.340 0.000 0.000 0.235 210 R C 2.330 178.583 176.300 -0.078 0.000 1.131 210 R CA 1.576 57.636 56.100 -0.066 0.000 0.960 210 R CB -0.343 29.893 30.300 -0.108 0.000 0.856 210 R HN 0.330 nan 8.270 nan 0.000 0.436 211 M N 0.470 120.021 119.600 -0.082 0.000 2.086 211 M HA -0.181 4.300 4.480 0.000 0.000 0.261 211 M C 1.550 177.833 176.300 -0.029 0.000 1.067 211 M CA 1.609 56.875 55.300 -0.057 0.000 1.116 211 M CB 0.014 32.616 32.600 0.004 0.000 1.348 211 M HN 0.094 nan 8.290 nan 0.000 0.407 212 L N 0.111 121.325 121.223 -0.014 0.000 2.042 212 L HA -0.186 4.154 4.340 0.000 0.000 0.210 212 L C 2.788 179.645 176.870 -0.022 0.000 1.076 212 L CA 2.079 56.909 54.840 -0.016 0.000 0.749 212 L CB -1.563 40.491 42.059 -0.009 0.000 0.893 212 L HN 0.421 nan 8.230 nan 0.000 0.432 213 S N -1.125 114.560 115.700 -0.025 0.000 2.382 213 S HA -0.119 4.351 4.470 0.000 0.000 0.228 213 S C 2.029 176.611 174.600 -0.030 0.000 1.027 213 S CA 0.964 59.148 58.200 -0.026 0.000 0.991 213 S CB -0.131 63.053 63.200 -0.026 0.000 0.823 213 S HN 0.386 nan 8.310 nan 0.000 0.469 214 L N 0.958 122.158 121.223 -0.037 0.000 2.217 214 L HA 0.180 4.520 4.340 0.000 0.000 0.211 214 L C 0.589 177.437 176.870 -0.036 0.000 1.107 214 L CA 0.168 54.984 54.840 -0.039 0.000 0.783 214 L CB -0.337 41.692 42.059 -0.050 0.000 0.919 214 L HN 0.251 nan 8.230 nan 0.000 0.442 215 L N 1.865 123.067 121.223 -0.035 0.000 2.490 215 L HA 0.072 4.412 4.340 0.000 0.000 0.274 215 L C -1.661 175.188 176.870 -0.035 0.000 1.201 215 L CA -1.505 53.313 54.840 -0.037 0.000 0.869 215 L CB -0.228 41.809 42.059 -0.037 0.000 1.123 215 L HN -0.057 nan 8.230 nan 0.000 0.484 216 P HA 0.172 nan 4.420 nan 0.000 0.272 216 P C -2.525 174.756 177.300 -0.032 0.000 1.230 216 P CA -1.129 61.950 63.100 -0.034 0.000 0.788 216 P CB -0.300 31.377 31.700 -0.038 0.000 0.949 217 P HA 0.143 nan 4.420 nan 0.000 0.274 217 P C 0.673 177.959 177.300 -0.024 0.000 1.237 217 P CA 0.307 63.394 63.100 -0.022 0.000 0.793 217 P CB 0.204 31.894 31.700 -0.017 0.000 0.977 218 G N 0.038 108.826 108.800 -0.020 0.000 2.141 218 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 218 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 218 G C -0.120 174.765 174.900 -0.025 0.000 0.982 218 G CA -0.227 44.863 45.100 -0.017 0.000 0.662 218 G HN 0.455 nan 8.290 nan 0.000 0.527 219 L N 0.739 121.941 121.223 -0.036 0.000 2.371 219 L HA 0.467 4.807 4.340 0.000 0.000 0.272 219 L C 0.158 177.006 176.870 -0.037 0.000 1.124 219 L CA -0.629 54.178 54.840 -0.055 0.000 0.816 219 L CB 1.061 43.074 42.059 -0.077 0.000 1.129 219 L HN 0.132 nan 8.230 nan 0.000 0.448 220 D N 3.815 124.193 120.400 -0.037 0.000 2.485 220 D HA 0.411 5.051 4.640 0.000 0.000 0.221 220 D C -1.109 175.178 176.300 -0.022 0.000 1.112 220 D CA -0.178 53.825 54.000 0.005 0.000 0.911 220 D CB 0.588 41.426 40.800 0.063 0.000 1.019 220 D HN 0.232 nan 8.370 nan 0.000 0.516 221 I N 3.088 123.628 120.570 -0.050 0.000 2.722 221 I HA 0.393 4.563 4.170 0.000 0.000 0.295 221 I C -1.563 174.490 176.117 -0.107 0.000 1.161 221 I CA -0.771 60.470 61.300 -0.099 0.000 1.032 221 I CB 2.251 40.193 38.000 -0.097 0.000 1.244 221 I HN 0.034 nan 8.210 nan 0.000 0.421 222 V N 7.119 126.916 119.914 -0.195 0.000 2.435 222 V HA 0.474 4.594 4.120 0.000 0.000 0.290 222 V C -0.549 175.476 176.094 -0.115 0.000 1.030 222 V CA -0.754 61.465 62.300 -0.135 0.000 0.881 222 V CB 1.506 33.239 31.823 -0.150 0.000 0.983 222 V HN 0.599 nan 8.190 nan 0.000 0.445 223 L N 4.531 125.721 121.223 -0.056 0.000 2.264 223 L HA 0.534 4.874 4.340 0.000 0.000 0.289 223 L C -0.049 176.803 176.870 -0.030 0.000 1.044 223 L CA 0.293 55.106 54.840 -0.044 0.000 0.807 223 L CB 1.115 43.155 42.059 -0.031 0.000 1.192 223 L HN 0.835 nan 8.230 nan 0.000 0.425 224 E N 5.011 125.194 120.200 -0.029 0.000 2.179 224 E HA 0.582 4.932 4.350 0.000 0.000 0.275 224 E C 0.004 176.595 176.600 -0.015 0.000 0.945 224 E CA -0.274 56.119 56.400 -0.012 0.000 0.792 224 E CB 1.312 31.012 29.700 0.000 0.000 1.125 224 E HN 0.990 nan 8.360 nan 0.000 0.397 225 A N 5.125 127.933 122.820 -0.019 0.000 2.466 225 A HA -0.120 4.200 4.320 0.000 0.000 0.295 225 A C -1.811 175.754 177.584 -0.031 0.000 1.465 225 A CA 0.522 52.545 52.037 -0.023 0.000 0.744 225 A CB -1.311 17.690 19.000 0.001 0.000 1.098 225 A HN 0.723 nan 8.150 nan 0.000 0.402 226 P HA 0.005 nan 4.420 nan 0.000 0.217 226 P C 0.624 177.897 177.300 -0.046 0.000 1.151 226 P CA 1.339 64.415 63.100 -0.041 0.000 0.828 226 P CB 0.014 31.689 31.700 -0.040 0.000 0.788 227 C N -1.395 117.876 119.300 -0.048 0.000 2.848 227 C HA 0.691 5.152 4.460 0.000 0.000 0.317 227 C C 1.926 176.900 174.990 -0.026 0.000 1.260 227 C CA -0.119 58.875 59.018 -0.039 0.000 1.656 227 C CB 1.206 28.922 27.740 -0.040 0.000 2.174 227 C HN 0.154 nan 8.230 nan 0.000 0.479 228 A N 0.831 123.644 122.820 -0.011 0.000 2.119 228 A HA 0.257 4.577 4.320 0.000 0.000 0.216 228 A C 0.914 178.514 177.584 0.027 0.000 1.152 228 A CA 1.268 53.307 52.037 0.003 0.000 0.708 228 A CB -0.266 18.738 19.000 0.006 0.000 0.805 228 A HN 1.130 nan 8.150 nan 0.000 0.460 229 S N -3.837 111.886 115.700 0.037 0.000 2.627 229 S HA 0.392 4.862 4.470 0.000 0.000 0.283 229 S C 0.459 175.130 174.600 0.118 0.000 1.127 229 S CA -0.580 57.677 58.200 0.094 0.000 0.863 229 S CB 0.474 63.728 63.200 0.089 0.000 1.121 229 S HN 0.359 nan 8.310 nan 0.000 0.479 230 W N 1.287 122.583 121.300 -0.008 0.000 2.333 230 W HA -0.187 4.474 4.660 0.001 0.000 0.316 230 W C 2.306 178.824 176.519 -0.001 0.000 1.215 230 W CA 2.448 59.791 57.345 -0.004 0.000 1.278 230 W CB -0.839 28.619 29.460 -0.003 0.000 1.154 230 W HN 0.942 nan 8.180 nan 0.000 0.486 231 A N 0.405 123.359 122.820 0.225 0.000 1.908 231 A HA -0.254 4.066 4.320 0.000 0.000 0.218 231 A C 1.791 179.395 177.584 0.034 0.000 1.181 231 A CA 2.063 54.173 52.037 0.122 0.000 0.627 231 A CB -0.966 18.100 19.000 0.111 0.000 0.818 231 A HN 0.473 nan 8.150 nan 0.000 0.445 232 E N -0.881 119.331 120.200 0.021 0.000 2.051 232 E HA -0.129 4.221 4.350 0.000 0.000 0.192 232 E C 2.098 178.667 176.600 -0.051 0.000 0.991 232 E CA 1.641 58.036 56.400 -0.008 0.000 0.799 232 E CB -0.344 29.355 29.700 -0.002 0.000 0.748 232 E HN 0.608 nan 8.360 nan 0.000 0.449 233 T N 1.207 115.699 114.554 -0.104 0.000 2.746 233 T HA -0.157 4.193 4.350 0.000 0.000 0.267 233 T C 1.700 176.290 174.700 -0.184 0.000 1.039 233 T CA 1.197 63.192 62.100 -0.175 0.000 1.142 233 T CB -0.110 68.578 68.868 -0.300 0.000 0.866 233 T HN 0.085 nan 8.240 nan 0.000 0.444 234 K N 0.835 121.122 120.400 -0.188 0.000 2.063 234 K HA -0.073 4.247 4.320 0.000 0.000 0.208 234 K C 2.784 179.346 176.600 -0.062 0.000 1.048 234 K CA 1.363 57.575 56.287 -0.125 0.000 0.928 234 K CB -0.274 32.194 32.500 -0.053 0.000 0.713 234 K HN 0.182 nan 8.250 nan 0.000 0.442 235 S N 0.914 116.590 115.700 -0.040 0.000 2.368 235 S HA -0.124 4.346 4.470 0.000 0.000 0.225 235 S C 1.901 176.485 174.600 -0.026 0.000 1.030 235 S CA 0.938 59.126 58.200 -0.020 0.000 0.999 235 S CB -0.203 62.993 63.200 -0.007 0.000 0.844 235 S HN 0.233 nan 8.310 nan 0.000 0.459 236 L N 2.159 123.360 121.223 -0.037 0.000 2.046 236 L HA 0.041 4.381 4.340 0.000 0.000 0.208 236 L C 2.386 179.233 176.870 -0.038 0.000 1.077 236 L CA 2.084 56.904 54.840 -0.033 0.000 0.747 236 L CB -0.910 41.126 42.059 -0.039 0.000 0.896 236 L HN 0.266 nan 8.230 nan 0.000 0.432 237 R N 0.345 120.810 120.500 -0.058 0.000 2.117 237 R HA -0.127 4.213 4.340 0.000 0.000 0.243 237 R C 2.081 178.360 176.300 -0.034 0.000 1.143 237 R CA 1.693 57.759 56.100 -0.055 0.000 0.968 237 R CB -0.956 29.295 30.300 -0.082 0.000 0.863 237 R HN 0.486 nan 8.270 nan 0.000 0.444 238 A N -0.272 122.532 122.820 -0.027 0.000 2.125 238 A HA -0.047 4.274 4.320 0.000 0.000 0.219 238 A C 1.512 179.089 177.584 -0.011 0.000 1.156 238 A CA 1.431 53.459 52.037 -0.015 0.000 0.671 238 A CB -0.159 18.836 19.000 -0.009 0.000 0.794 238 A HN 0.349 nan 8.150 nan 0.000 0.459 239 R N -2.188 118.304 120.500 -0.014 0.000 2.668 239 R HA 0.256 4.596 4.340 0.000 0.000 0.435 239 R C -1.087 175.206 176.300 -0.011 0.000 1.059 239 R CA -0.085 56.009 56.100 -0.010 0.000 1.073 239 R CB 0.823 31.118 30.300 -0.007 0.000 1.401 239 R HN 0.349 nan 8.270 nan 0.000 0.590 240 C N -0.200 119.092 119.300 -0.014 0.000 2.397 240 C HA 0.650 5.110 4.460 0.000 0.000 0.325 240 C C 1.157 176.140 174.990 -0.012 0.000 1.201 240 C CA -0.351 58.659 59.018 -0.014 0.000 1.377 240 C CB 1.057 28.785 27.740 -0.019 0.000 2.038 240 C HN 0.593 nan 8.230 nan 0.000 0.457 241 A N 4.706 127.521 122.820 -0.009 0.000 2.238 241 A HA 0.371 4.692 4.320 0.000 0.000 0.210 241 A C 0.397 177.980 177.584 -0.002 0.000 1.179 241 A CA 0.353 52.388 52.037 -0.005 0.000 0.827 241 A CB -0.135 18.863 19.000 -0.003 0.000 0.856 241 A HN 0.690 nan 8.150 nan 0.000 0.488 242 L N 1.243 122.463 121.223 -0.006 0.000 2.395 242 L HA 0.339 4.680 4.340 0.000 0.000 0.269 242 L C -2.057 174.813 176.870 0.000 0.000 1.133 242 L CA -2.019 52.818 54.840 -0.005 0.000 0.812 242 L CB 0.035 42.085 42.059 -0.014 0.000 1.125 242 L HN 0.057 nan 8.230 nan 0.000 0.452 243 P HA 0.112 nan 4.420 nan 0.000 0.266 243 P C -0.895 176.412 177.300 0.011 0.000 1.195 243 P CA -0.279 62.836 63.100 0.024 0.000 0.768 243 P CB 0.667 32.403 31.700 0.059 0.000 0.838 244 L N 3.619 124.844 121.223 0.005 0.000 2.346 244 L HA 0.550 4.890 4.340 0.000 0.000 0.276 244 L C -0.589 176.281 176.870 0.000 0.000 1.006 244 L CA -0.624 54.208 54.840 -0.013 0.000 0.817 244 L CB 1.528 43.561 42.059 -0.042 0.000 1.272 244 L HN 0.295 nan 8.230 nan 0.000 0.421 245 L N 4.838 126.064 121.223 0.005 0.000 2.362 245 L HA 0.619 4.959 4.340 0.000 0.000 0.275 245 L C -1.427 175.442 176.870 -0.002 0.000 0.998 245 L CA -0.410 54.445 54.840 0.024 0.000 0.820 245 L CB 1.393 43.498 42.059 0.077 0.000 1.270 245 L HN 0.506 nan 8.230 nan 0.000 0.415 246 L N 4.339 125.555 121.223 -0.011 0.000 2.322 246 L HA 0.460 4.800 4.340 0.000 0.000 0.279 246 L C -0.374 176.506 176.870 0.016 0.000 1.036 246 L CA -0.343 54.485 54.840 -0.021 0.000 0.807 246 L CB 1.655 43.679 42.059 -0.058 0.000 1.226 246 L HN 0.691 nan 8.230 nan 0.000 0.433 247 D N 0.241 120.652 120.400 0.019 0.000 3.054 247 D HA -0.003 4.637 4.640 0.000 0.000 0.209 247 D C 1.423 177.736 176.300 0.022 0.000 1.527 247 D CA 0.252 54.279 54.000 0.044 0.000 1.427 247 D CB 0.290 41.133 40.800 0.072 0.000 1.059 247 D HN 0.501 nan 8.370 nan 0.000 0.243 248 E N 0.356 120.533 120.200 -0.038 0.000 2.147 248 E HA -0.113 4.237 4.350 0.000 0.000 0.199 248 E C 2.035 178.611 176.600 -0.039 0.000 1.005 248 E CA 0.935 57.246 56.400 -0.148 0.000 0.810 248 E CB -0.167 29.395 29.700 -0.231 0.000 0.736 248 E HN 0.327 nan 8.360 nan 0.000 0.460 249 L N 0.388 121.633 121.223 0.037 0.000 2.465 249 L HA -0.008 4.332 4.340 0.000 0.000 0.224 249 L C 0.205 177.212 176.870 0.229 0.000 1.145 249 L CA 0.034 54.973 54.840 0.164 0.000 0.834 249 L CB 0.033 42.223 42.059 0.219 0.000 0.944 249 L HN 0.108 nan 8.230 nan 0.000 0.451 250 I N 0.291 120.945 120.570 0.140 0.000 2.330 250 I HA 0.145 4.316 4.170 0.000 0.000 0.286 250 I C 0.523 176.687 176.117 0.079 0.000 1.025 250 I CA 0.330 61.709 61.300 0.133 0.000 1.197 250 I CB 1.225 39.292 38.000 0.111 0.000 1.358 250 I HN 0.242 nan 8.210 nan 0.000 0.467 251 Q N 2.565 122.407 119.800 0.071 0.000 2.534 251 Q HA 0.096 4.436 4.340 0.000 0.000 0.252 251 Q C 0.729 176.774 176.000 0.075 0.000 0.850 251 Q CA 0.272 56.112 55.803 0.062 0.000 0.974 251 Q CB 0.947 29.711 28.738 0.044 0.000 1.205 251 Q HN 0.758 nan 8.270 nan 0.000 0.593 252 T N -1.665 112.929 114.554 0.067 0.000 2.936 252 T HA 0.270 4.621 4.350 0.000 0.000 0.282 252 T C 0.590 175.324 174.700 0.056 0.000 1.003 252 T CA -0.555 61.593 62.100 0.079 0.000 1.005 252 T CB 1.614 70.522 68.868 0.067 0.000 1.097 252 T HN -0.137 nan 8.240 nan 0.000 0.532 253 E N 0.509 120.742 120.200 0.055 0.000 2.106 253 E HA -0.045 4.306 4.350 0.000 0.000 0.192 253 E C 2.380 178.995 176.600 0.025 0.000 0.984 253 E CA 1.896 58.313 56.400 0.028 0.000 0.806 253 E CB -0.808 28.901 29.700 0.016 0.000 0.750 253 E HN 0.922 nan 8.360 nan 0.000 0.458 254 T N -0.749 113.817 114.554 0.020 0.000 2.833 254 T HA -0.162 4.188 4.350 0.000 0.000 0.269 254 T C 1.286 175.963 174.700 -0.039 0.000 1.054 254 T CA 1.260 63.354 62.100 -0.010 0.000 1.135 254 T CB -0.255 68.599 68.868 -0.024 0.000 0.869 254 T HN -0.074 nan 8.240 nan 0.000 0.466 255 D N 1.217 121.598 120.400 -0.032 0.000 2.123 255 D HA -0.041 4.599 4.640 0.000 0.000 0.196 255 D C 1.972 178.340 176.300 0.115 0.000 0.992 255 D CA 0.690 54.672 54.000 -0.029 0.000 0.833 255 D CB -0.430 40.398 40.800 0.047 0.000 0.954 255 D HN 0.252 nan 8.370 nan 0.000 0.455 256 L N 0.863 122.146 121.223 0.100 0.000 2.093 256 L HA -0.109 4.231 4.340 0.000 0.000 0.208 256 L C 2.118 179.052 176.870 0.106 0.000 1.085 256 L CA 0.945 55.853 54.840 0.115 0.000 0.755 256 L CB -0.500 41.597 42.059 0.063 0.000 0.904 256 L HN 0.001 nan 8.230 nan 0.000 0.435 257 I N -0.418 120.191 120.570 0.065 0.000 2.179 257 I HA -0.260 3.910 4.170 0.000 0.000 0.242 257 I C 2.656 178.821 176.117 0.079 0.000 1.088 257 I CA 1.487 62.819 61.300 0.053 0.000 1.357 257 I CB -1.858 36.155 38.000 0.022 0.000 1.051 257 I HN 0.239 nan 8.210 nan 0.000 0.409 258 A N 0.917 123.775 122.820 0.063 0.000 1.908 258 A HA -0.137 4.184 4.320 0.000 0.000 0.218 258 A C 2.583 180.407 177.584 0.400 0.000 1.181 258 A CA 2.127 54.222 52.037 0.097 0.000 0.627 258 A CB -0.820 18.035 19.000 -0.242 0.000 0.818 258 A HN 0.426 nan 8.150 nan 0.000 0.445 259 A N -0.127 122.999 122.820 0.510 0.000 1.902 259 A HA -0.093 4.227 4.320 0.000 0.000 0.217 259 A C 2.121 179.813 177.584 0.180 0.000 1.181 259 A CA 1.565 53.831 52.037 0.381 0.000 0.623 259 A CB -0.604 18.556 19.000 0.266 0.000 0.818 259 A HN 0.505 nan 8.150 nan 0.000 0.443 260 I N -1.083 119.571 120.570 0.140 0.000 2.179 260 I HA -0.255 3.915 4.170 0.000 0.000 0.242 260 I C 2.668 178.837 176.117 0.085 0.000 1.088 260 I CA 1.807 63.159 61.300 0.086 0.000 1.357 260 I CB -0.244 37.794 38.000 0.064 0.000 1.051 260 I HN 0.323 nan 8.210 nan 0.000 0.409 261 R N 1.257 121.818 120.500 0.101 0.000 2.091 261 R HA -0.183 4.158 4.340 0.000 0.000 0.238 261 R C 1.504 177.863 176.300 0.099 0.000 1.136 261 R CA 1.809 57.961 56.100 0.087 0.000 0.959 261 R CB -0.362 29.985 30.300 0.079 0.000 0.856 261 R HN 0.279 nan 8.270 nan 0.000 0.437 262 D N 0.253 120.742 120.400 0.148 0.000 2.340 262 D HA -0.035 4.606 4.640 0.000 0.000 0.220 262 D C -0.239 176.100 176.300 0.065 0.000 1.039 262 D CA 0.625 54.704 54.000 0.132 0.000 0.866 262 D CB -0.214 40.721 40.800 0.225 0.000 0.913 262 D HN 0.294 nan 8.370 nan 0.000 0.523 263 D N 0.332 120.765 120.400 0.056 0.000 2.704 263 D HA -0.218 4.422 4.640 0.000 0.000 0.232 263 D C 0.805 177.099 176.300 -0.010 0.000 1.183 263 D CA 0.058 54.073 54.000 0.025 0.000 0.647 263 D CB -0.983 39.830 40.800 0.020 0.000 1.013 263 D HN 0.157 nan 8.370 nan 0.000 0.415 264 L N -0.023 121.180 121.223 -0.033 0.000 2.375 264 L HA 0.239 4.580 4.340 0.000 0.000 0.215 264 L C 0.871 177.668 176.870 -0.122 0.000 1.108 264 L CA 1.427 56.189 54.840 -0.130 0.000 0.830 264 L CB 0.296 42.180 42.059 -0.291 0.000 0.959 264 L HN 0.686 nan 8.230 nan 0.000 0.457 265 C N -4.057 115.202 119.300 -0.067 0.000 3.318 265 C HA 0.515 4.975 4.460 0.000 0.000 0.322 265 C C 0.255 175.238 174.990 -0.012 0.000 1.398 265 C CA -0.721 58.267 59.018 -0.049 0.000 1.339 265 C CB 1.004 28.706 27.740 -0.064 0.000 1.668 265 C HN 0.262 nan 8.230 nan 0.000 0.462 266 D N 0.213 120.614 120.400 0.002 0.000 2.433 266 D HA 0.380 5.021 4.640 0.000 0.000 0.211 266 D C 0.652 176.968 176.300 0.028 0.000 1.114 266 D CA 0.770 54.782 54.000 0.019 0.000 0.837 266 D CB 1.400 42.218 40.800 0.031 0.000 0.984 266 D HN 1.074 nan 8.370 nan 0.000 0.505 267 G N 0.175 108.991 108.800 0.028 0.000 2.623 267 G HA2 0.464 4.425 3.960 0.000 0.000 0.290 267 G HA3 0.464 4.425 3.960 0.000 0.000 0.290 267 G C -2.000 172.917 174.900 0.028 0.000 1.437 267 G CA -0.506 44.615 45.100 0.034 0.000 0.798 267 G HN -0.004 nan 8.290 nan 0.000 0.488 268 V N -0.436 119.493 119.914 0.025 0.000 2.760 268 V HA 0.826 4.946 4.120 0.000 0.000 0.309 268 V C 0.246 176.357 176.094 0.029 0.000 1.077 268 V CA 0.074 62.388 62.300 0.025 0.000 0.910 268 V CB 1.957 33.791 31.823 0.018 0.000 1.008 268 V HN 1.514 nan 8.190 nan 0.000 0.424 269 G N 6.586 115.410 108.800 0.039 0.000 2.457 269 G HA2 0.522 4.482 3.960 0.000 0.000 0.316 269 G HA3 0.522 4.482 3.960 0.000 0.000 0.316 269 G C -0.620 174.298 174.900 0.029 0.000 1.030 269 G CA -0.396 44.727 45.100 0.039 0.000 1.073 269 G HN 0.724 nan 8.290 nan 0.000 0.430 270 L N 2.655 123.882 121.223 0.007 0.000 2.265 270 L HA 0.389 4.729 4.340 0.000 0.000 0.288 270 L C 0.322 177.191 176.870 -0.001 0.000 1.058 270 L CA -0.330 54.509 54.840 -0.002 0.000 0.809 270 L CB 1.189 43.230 42.059 -0.030 0.000 1.179 270 L HN 0.331 nan 8.230 nan 0.000 0.429 271 K N 2.533 122.945 120.400 0.019 0.000 2.358 271 K HA 0.272 4.592 4.320 0.000 0.000 0.260 271 K C 0.781 177.395 176.600 0.023 0.000 0.956 271 K CA -0.644 55.654 56.287 0.019 0.000 0.834 271 K CB 2.585 35.112 32.500 0.046 0.000 1.102 271 K HN 0.279 nan 8.250 nan 0.000 0.431 272 V N 1.418 121.335 119.914 0.004 0.000 2.233 272 V HA -0.353 3.768 4.120 0.000 0.000 0.252 272 V C 2.130 178.250 176.094 0.043 0.000 1.063 272 V CA 2.694 64.996 62.300 0.003 0.000 1.032 272 V CB -0.559 31.260 31.823 -0.006 0.000 0.645 272 V HN 0.953 nan 8.190 nan 0.000 0.446 273 S N -0.713 115.025 115.700 0.062 0.000 2.527 273 S HA -0.117 4.353 4.470 0.000 0.000 0.222 273 S C 1.864 176.531 174.600 0.111 0.000 0.985 273 S CA 1.159 59.414 58.200 0.093 0.000 0.921 273 S CB -0.222 63.033 63.200 0.092 0.000 0.772 273 S HN 0.665 nan 8.310 nan 0.000 0.529 274 K N 0.809 121.275 120.400 0.110 0.000 2.062 274 K HA -0.020 4.301 4.320 0.000 0.000 0.205 274 K C 2.021 178.682 176.600 0.102 0.000 1.051 274 K CA 1.137 57.494 56.287 0.116 0.000 0.941 274 K CB -0.085 32.494 32.500 0.132 0.000 0.719 274 K HN 0.213 nan 8.250 nan 0.000 0.440 275 Q N -0.701 119.151 119.800 0.087 0.000 2.245 275 Q HA 0.079 4.419 4.340 0.000 0.000 0.201 275 Q C 1.204 177.293 176.000 0.148 0.000 0.955 275 Q CA 1.360 57.213 55.803 0.083 0.000 0.870 275 Q CB 0.508 29.260 28.738 0.023 0.000 0.945 275 Q HN 0.614 nan 8.270 nan 0.000 0.461 276 G N -1.120 107.779 108.800 0.165 0.000 2.148 276 G HA2 0.159 4.119 3.960 0.000 0.000 0.157 276 G HA3 0.159 4.119 3.960 0.000 0.000 0.157 276 G C 0.396 175.464 174.900 0.281 0.000 1.012 276 G CA 0.017 45.290 45.100 0.289 0.000 0.677 276 G HN 0.781 nan 8.290 nan 0.000 0.506 277 G N -1.056 107.819 108.800 0.126 0.000 2.373 277 G HA2 0.235 4.195 3.960 0.000 0.000 0.634 277 G HA3 0.235 4.195 3.960 0.000 0.000 0.634 277 G C 0.631 175.487 174.900 -0.074 0.000 1.267 277 G CA -0.171 44.977 45.100 0.079 0.000 1.008 277 G HN 0.732 nan 8.290 nan 0.000 0.497 278 I N 0.806 121.275 120.570 -0.168 0.000 2.179 278 I HA -0.127 4.044 4.170 0.000 0.000 0.242 278 I C 3.047 178.870 176.117 -0.490 0.000 1.088 278 I CA 2.667 63.671 61.300 -0.494 0.000 1.357 278 I CB -2.085 35.291 38.000 -1.040 0.000 1.051 278 I HN 0.683 nan 8.210 nan 0.000 0.409 279 T N 2.750 117.165 114.554 -0.232 0.000 2.607 279 T HA -0.093 4.257 4.350 0.000 0.000 0.267 279 T C -0.282 174.184 174.700 -0.389 0.000 1.049 279 T CA 1.994 63.999 62.100 -0.158 0.000 1.162 279 T CB -1.534 67.317 68.868 -0.027 0.000 0.863 279 T HN 0.316 nan 8.240 nan 0.000 0.424 280 P HA 0.036 nan 4.420 nan 0.000 0.221 280 P C 1.594 178.751 177.300 -0.239 0.000 1.150 280 P CA 0.881 63.719 63.100 -0.437 0.000 0.800 280 P CB -0.184 31.282 31.700 -0.390 0.000 0.787 281 M N -0.667 118.804 119.600 -0.215 0.000 2.149 281 M HA -0.097 4.383 4.480 0.000 0.000 0.261 281 M C 2.313 178.498 176.300 -0.191 0.000 1.064 281 M CA 1.449 56.642 55.300 -0.178 0.000 1.102 281 M CB -1.431 31.056 32.600 -0.188 0.000 1.369 281 M HN -0.005 nan 8.290 nan 0.000 0.408 282 L N -1.015 120.061 121.223 -0.244 0.000 2.056 282 L HA -0.198 4.142 4.340 0.000 0.000 0.207 282 L C 2.644 179.426 176.870 -0.147 0.000 1.078 282 L CA 1.082 55.797 54.840 -0.209 0.000 0.749 282 L CB -0.546 41.365 42.059 -0.247 0.000 0.901 282 L HN 0.287 nan 8.230 nan 0.000 0.433 283 R N -0.225 120.180 120.500 -0.159 0.000 2.081 283 R HA -0.172 4.168 4.340 0.000 0.000 0.235 283 R C 2.308 178.553 176.300 -0.090 0.000 1.131 283 R CA 1.398 57.425 56.100 -0.121 0.000 0.960 283 R CB -0.275 29.931 30.300 -0.157 0.000 0.856 283 R HN 0.477 nan 8.270 nan 0.000 0.436 284 Q N -0.107 119.635 119.800 -0.096 0.000 2.123 284 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 284 Q C 2.154 178.119 176.000 -0.059 0.000 0.966 284 Q CA 0.939 56.705 55.803 -0.062 0.000 0.845 284 Q CB -0.078 28.630 28.738 -0.050 0.000 0.907 284 Q HN 0.245 nan 8.270 nan 0.000 0.439 285 R N 0.762 121.213 120.500 -0.081 0.000 2.091 285 R HA -0.173 4.168 4.340 0.000 0.000 0.238 285 R C 2.140 178.402 176.300 -0.064 0.000 1.136 285 R CA 1.375 57.427 56.100 -0.080 0.000 0.959 285 R CB -0.252 29.987 30.300 -0.102 0.000 0.856 285 R HN 0.238 nan 8.270 nan 0.000 0.437 286 A N 0.858 123.642 122.820 -0.060 0.000 1.902 286 A HA -0.139 4.181 4.320 0.000 0.000 0.217 286 A C 2.138 179.706 177.584 -0.028 0.000 1.181 286 A CA 1.519 53.531 52.037 -0.041 0.000 0.623 286 A CB -0.476 18.500 19.000 -0.039 0.000 0.818 286 A HN 0.366 nan 8.150 nan 0.000 0.443 287 I N -0.224 120.330 120.570 -0.027 0.000 2.142 287 I HA -0.264 3.906 4.170 0.000 0.000 0.240 287 I C 2.997 179.108 176.117 -0.009 0.000 1.078 287 I CA 1.183 62.475 61.300 -0.012 0.000 1.343 287 I CB -0.388 37.609 38.000 -0.006 0.000 1.046 287 I HN 0.332 nan 8.210 nan 0.000 0.405 288 A N 0.665 123.475 122.820 -0.018 0.000 1.908 288 A HA -0.196 4.124 4.320 0.000 0.000 0.218 288 A C 2.523 180.090 177.584 -0.029 0.000 1.181 288 A CA 2.024 54.049 52.037 -0.020 0.000 0.627 288 A CB -0.995 17.986 19.000 -0.031 0.000 0.818 288 A HN 0.447 nan 8.150 nan 0.000 0.445 289 A N -0.259 122.538 122.820 -0.038 0.000 1.933 289 A HA 0.168 4.488 4.320 0.000 0.000 0.218 289 A C 2.470 180.050 177.584 -0.006 0.000 1.175 289 A CA 2.034 54.049 52.037 -0.037 0.000 0.628 289 A CB -0.939 18.039 19.000 -0.037 0.000 0.814 289 A HN 1.091 nan 8.150 nan 0.000 0.444 290 A N -0.469 122.349 122.820 -0.003 0.000 1.969 290 A HA 0.261 4.582 4.320 0.000 0.000 0.218 290 A C 2.249 179.841 177.584 0.012 0.000 1.169 290 A CA 1.693 53.735 52.037 0.008 0.000 0.635 290 A CB -0.644 18.359 19.000 0.005 0.000 0.810 290 A HN 1.050 nan 8.150 nan 0.000 0.445 291 A N -1.694 121.131 122.820 0.009 0.000 2.251 291 A HA 0.417 4.737 4.320 0.000 0.000 0.209 291 A C 1.749 179.341 177.584 0.013 0.000 1.187 291 A CA 1.110 53.156 52.037 0.014 0.000 0.823 291 A CB -0.906 18.103 19.000 0.015 0.000 0.846 291 A HN 1.827 nan 8.150 nan 0.000 0.486 292 G N -0.857 107.949 108.800 0.009 0.000 2.198 292 G HA2 -0.277 3.684 3.960 0.000 0.000 0.260 292 G HA3 -0.277 3.684 3.960 0.000 0.000 0.260 292 G C 0.126 175.019 174.900 -0.012 0.000 1.025 292 G CA 0.552 45.658 45.100 0.010 0.000 0.769 292 G HN 0.442 nan 8.290 nan 0.000 0.507 293 M N 0.707 120.293 119.600 -0.022 0.000 2.185 293 M HA 0.427 4.908 4.480 0.000 0.000 0.357 293 M C 1.258 177.523 176.300 -0.059 0.000 1.260 293 M CA -0.524 54.762 55.300 -0.023 0.000 1.124 293 M CB 1.325 33.919 32.600 -0.010 0.000 1.600 293 M HN 0.367 nan 8.290 nan 0.000 0.467 294 V N 2.162 122.045 119.914 -0.052 0.000 3.051 294 V HA 0.420 4.541 4.120 0.000 0.000 0.306 294 V C -0.231 175.817 176.094 -0.076 0.000 1.083 294 V CA -0.428 61.815 62.300 -0.095 0.000 1.104 294 V CB 0.783 32.555 31.823 -0.084 0.000 1.027 294 V HN 0.922 nan 8.190 nan 0.000 0.483 295 M N 3.256 122.783 119.600 -0.122 0.000 2.213 295 M HA 0.375 4.855 4.480 0.000 0.000 0.286 295 M C -0.508 175.721 176.300 -0.118 0.000 1.008 295 M CA -0.087 55.157 55.300 -0.094 0.000 0.937 295 M CB 2.189 34.726 32.600 -0.105 0.000 1.600 295 M HN 0.853 nan 8.290 nan 0.000 0.450 296 S N 2.533 118.197 115.700 -0.060 0.000 2.457 296 S HA 0.608 5.078 4.470 0.000 0.000 0.289 296 S C -0.741 173.833 174.600 -0.045 0.000 1.163 296 S CA -0.590 57.576 58.200 -0.056 0.000 1.078 296 S CB 0.639 63.864 63.200 0.042 0.000 0.987 296 S HN 0.495 nan 8.310 nan 0.000 0.482 297 V N 6.815 126.691 119.914 -0.062 0.000 2.333 297 V HA 0.459 4.579 4.120 0.000 0.000 0.274 297 V C 0.169 176.243 176.094 -0.034 0.000 1.028 297 V CA -0.273 61.992 62.300 -0.058 0.000 0.851 297 V CB 0.776 32.549 31.823 -0.084 0.000 1.000 297 V HN 0.923 nan 8.190 nan 0.000 0.456 298 Q N 2.564 122.348 119.800 -0.027 0.000 3.019 298 Q HA 0.615 4.956 4.340 0.000 0.000 0.337 298 Q C -1.440 174.547 176.000 -0.020 0.000 0.900 298 Q CA -0.935 54.857 55.803 -0.019 0.000 0.800 298 Q CB 2.262 30.977 28.738 -0.037 0.000 1.437 298 Q HN 0.640 nan 8.270 nan 0.000 0.505 299 D N -1.131 119.247 120.400 -0.036 0.000 2.626 299 D HA 0.202 4.842 4.640 0.000 0.000 0.278 299 D C 0.368 176.599 176.300 -0.115 0.000 1.211 299 D CA 0.087 54.064 54.000 -0.038 0.000 0.903 299 D CB 1.805 42.602 40.800 -0.006 0.000 1.408 299 D HN 0.583 nan 8.370 nan 0.000 0.454 300 T N -1.276 113.215 114.554 -0.105 0.000 2.635 300 T HA 0.047 4.397 4.350 0.000 0.000 0.267 300 T C 1.114 175.662 174.700 -0.252 0.000 1.040 300 T CA 1.440 63.407 62.100 -0.220 0.000 1.156 300 T CB -0.149 68.693 68.868 -0.044 0.000 0.863 300 T HN 0.406 nan 8.240 nan 0.000 0.430 301 V N -1.421 118.398 119.914 -0.159 0.000 3.175 301 V HA 0.581 4.701 4.120 0.000 0.000 0.264 301 V C -0.777 175.242 176.094 -0.125 0.000 1.816 301 V CA 0.000 62.170 62.300 -0.218 0.000 0.989 301 V CB 1.367 32.895 31.823 -0.490 0.000 1.332 301 V HN 1.166 nan 8.190 nan 0.000 0.466 302 G N 1.687 110.429 108.800 -0.096 0.000 2.317 302 G HA2 0.633 4.593 3.960 0.000 0.000 0.293 302 G HA3 0.633 4.593 3.960 0.000 0.000 0.293 302 G C -0.502 174.412 174.900 0.025 0.000 1.287 302 G CA 0.467 45.562 45.100 -0.008 0.000 0.850 302 G HN 1.983 nan 8.290 nan 0.000 0.515 303 S N -1.083 114.648 115.700 0.051 0.000 2.566 303 S HA 0.397 4.867 4.470 0.000 0.000 0.277 303 S C 1.364 176.010 174.600 0.078 0.000 1.150 303 S CA 0.435 58.664 58.200 0.049 0.000 1.032 303 S CB 0.816 64.038 63.200 0.037 0.000 1.157 303 S HN 0.560 nan 8.310 nan 0.000 0.507 304 Q N 0.162 120.002 119.800 0.068 0.000 2.170 304 Q HA 0.146 4.486 4.340 0.000 0.000 0.203 304 Q C 1.906 177.986 176.000 0.133 0.000 0.976 304 Q CA 1.488 57.367 55.803 0.126 0.000 0.858 304 Q CB -0.779 28.001 28.738 0.070 0.000 0.907 304 Q HN 0.679 nan 8.270 nan 0.000 0.433 305 I N -0.437 120.176 120.570 0.071 0.000 2.252 305 I HA -0.283 3.887 4.170 0.000 0.000 0.245 305 I C 2.367 178.542 176.117 0.098 0.000 1.102 305 I CA 1.271 62.612 61.300 0.069 0.000 1.385 305 I CB -0.436 37.597 38.000 0.054 0.000 1.064 305 I HN 0.209 nan 8.210 nan 0.000 0.414 306 S N 0.903 116.665 115.700 0.104 0.000 2.368 306 S HA -0.239 4.231 4.470 0.000 0.000 0.225 306 S C 2.118 176.791 174.600 0.122 0.000 1.030 306 S CA 1.308 59.568 58.200 0.099 0.000 0.999 306 S CB -0.488 62.762 63.200 0.084 0.000 0.844 306 S HN 0.423 nan 8.310 nan 0.000 0.459 307 F N 2.606 122.556 119.950 -0.001 0.000 2.171 307 F HA 0.055 4.583 4.527 0.000 0.000 0.300 307 F C 2.327 178.126 175.800 -0.002 0.000 1.090 307 F CA 0.917 58.910 58.000 -0.012 0.000 1.293 307 F CB -1.096 37.893 39.000 -0.019 0.000 1.013 307 F HN 0.286 nan 8.300 nan 0.000 0.486 308 A N 0.409 123.178 122.820 -0.085 0.000 1.883 308 A HA -0.115 4.205 4.320 0.000 0.000 0.217 308 A C 2.484 180.037 177.584 -0.051 0.000 1.186 308 A CA 2.146 54.121 52.037 -0.103 0.000 0.624 308 A CB -1.593 17.441 19.000 0.057 0.000 0.822 308 A HN 0.490 nan 8.150 nan 0.000 0.444 309 A N -0.111 122.692 122.820 -0.028 0.000 1.877 309 A HA -0.075 4.245 4.320 0.000 0.000 0.216 309 A C 2.137 179.660 177.584 -0.101 0.000 1.186 309 A CA 1.508 53.522 52.037 -0.038 0.000 0.620 309 A CB -0.648 18.342 19.000 -0.017 0.000 0.822 309 A HN 0.506 nan 8.150 nan 0.000 0.443 310 I N -0.921 119.571 120.570 -0.129 0.000 2.127 310 I HA -0.265 3.905 4.170 0.000 0.000 0.241 310 I C 2.462 178.433 176.117 -0.244 0.000 1.075 310 I CA 1.472 62.685 61.300 -0.145 0.000 1.334 310 I CB -0.386 37.580 38.000 -0.056 0.000 1.040 310 I HN 0.370 nan 8.210 nan 0.000 0.405 311 L N 0.309 121.243 121.223 -0.482 0.000 2.017 311 L HA -0.251 4.089 4.340 0.000 0.000 0.208 311 L C 2.664 179.309 176.870 -0.375 0.000 1.073 311 L CA 2.025 56.535 54.840 -0.551 0.000 0.745 311 L CB -1.051 40.429 42.059 -0.965 0.000 0.894 311 L HN 0.262 nan 8.230 nan 0.000 0.432 312 H N -0.712 118.197 119.070 -0.268 0.000 2.353 312 H HA -0.119 4.438 4.556 0.000 0.000 0.300 312 H C 2.346 177.562 175.328 -0.187 0.000 1.090 312 H CA 2.076 58.008 56.048 -0.195 0.000 1.327 312 H CB -0.144 29.518 29.762 -0.166 0.000 1.383 312 H HN 0.342 nan 8.280 nan 0.000 0.508 313 L N 0.074 121.244 121.223 -0.089 0.000 2.017 313 L HA -0.145 4.196 4.340 0.000 0.000 0.208 313 L C 2.953 179.744 176.870 -0.132 0.000 1.073 313 L CA 0.977 55.734 54.840 -0.138 0.000 0.745 313 L CB -0.486 41.474 42.059 -0.164 0.000 0.894 313 L HN 0.196 nan 8.230 nan 0.000 0.432 314 A N -0.559 122.178 122.820 -0.139 0.000 1.940 314 A HA -0.296 4.024 4.320 0.000 0.000 0.219 314 A C 2.201 179.710 177.584 -0.125 0.000 1.176 314 A CA 1.908 53.866 52.037 -0.131 0.000 0.631 314 A CB -0.535 18.387 19.000 -0.131 0.000 0.814 314 A HN 0.406 nan 8.150 nan 0.000 0.446 315 Q N 0.625 120.345 119.800 -0.134 0.000 2.170 315 Q HA -0.109 4.231 4.340 0.000 0.000 0.203 315 Q C 1.913 177.863 176.000 -0.083 0.000 0.976 315 Q CA 1.996 57.730 55.803 -0.115 0.000 0.858 315 Q CB -0.314 28.340 28.738 -0.140 0.000 0.907 315 Q HN 0.732 nan 8.270 nan 0.000 0.433 316 S N -2.157 113.495 115.700 -0.080 0.000 2.577 316 S HA 0.189 4.659 4.470 0.000 0.000 0.219 316 S C 0.213 174.768 174.600 -0.075 0.000 0.962 316 S CA -0.377 57.783 58.200 -0.067 0.000 0.921 316 S CB 0.247 63.407 63.200 -0.066 0.000 0.789 316 S HN 0.083 nan 8.310 nan 0.000 0.497 317 T N 5.098 119.599 114.554 -0.088 0.000 2.817 317 T HA 0.410 4.761 4.350 0.000 0.000 0.293 317 T C -2.749 171.903 174.700 -0.079 0.000 0.964 317 T CA -1.154 60.890 62.100 -0.094 0.000 1.085 317 T CB 0.947 69.746 68.868 -0.116 0.000 0.921 317 T HN 0.131 nan 8.240 nan 0.000 0.502 318 P HA 0.157 nan 4.420 nan 0.000 0.262 318 P C 0.597 177.864 177.300 -0.055 0.000 1.182 318 P CA -0.263 62.827 63.100 -0.016 0.000 0.761 318 P CB 0.591 32.311 31.700 0.034 0.000 0.795 319 R N 3.075 123.570 120.500 -0.007 0.000 2.148 319 R HA -0.150 4.190 4.340 0.000 0.000 0.223 319 R C 1.959 178.231 176.300 -0.047 0.000 1.088 319 R CA 1.729 57.802 56.100 -0.045 0.000 0.985 319 R CB -1.290 28.994 30.300 -0.028 0.000 0.880 319 R HN 0.705 nan 8.270 nan 0.000 0.451 320 H N -1.908 117.112 119.070 -0.084 0.000 2.495 320 H HA 0.081 4.637 4.556 0.001 0.000 0.287 320 H C 1.308 176.578 175.328 -0.096 0.000 1.033 320 H CA 1.400 57.399 56.048 -0.082 0.000 1.307 320 H CB -0.039 29.689 29.762 -0.056 0.000 1.401 320 H HN 0.216 nan 8.280 nan 0.000 0.555 321 L N -0.053 120.796 121.223 -0.623 0.000 2.463 321 L HA 0.186 4.527 4.340 0.000 0.000 0.219 321 L C 0.310 176.992 176.870 -0.313 0.000 1.088 321 L CA -0.462 54.084 54.840 -0.488 0.000 0.849 321 L CB 0.264 42.026 42.059 -0.496 0.000 1.012 321 L HN 0.207 nan 8.230 nan 0.000 0.468 322 L N 1.464 122.523 121.223 -0.275 0.000 2.410 322 L HA 0.127 4.467 4.340 0.000 0.000 0.273 322 L C 0.207 176.864 176.870 -0.355 0.000 1.152 322 L CA 0.590 55.277 54.840 -0.254 0.000 0.855 322 L CB 0.140 42.081 42.059 -0.197 0.000 1.129 322 L HN 0.059 nan 8.230 nan 0.000 0.463 323 R N 4.472 124.724 120.500 -0.413 0.000 2.868 323 R HA 0.369 4.709 4.340 0.000 0.000 0.289 323 R C -0.842 175.187 176.300 -0.453 0.000 1.443 323 R CA -0.304 55.369 56.100 -0.712 0.000 1.651 323 R CB -0.338 29.286 30.300 -1.127 0.000 1.242 323 R HN 0.888 nan 8.270 nan 0.000 0.621 324 C N -0.556 118.567 119.300 -0.296 0.000 0.168 324 C HA -0.113 4.347 4.460 0.000 0.000 0.017 324 C C 0.674 175.612 174.990 -0.087 0.000 0.171 324 C CA -0.563 58.366 59.018 -0.147 0.000 0.499 324 C CB -0.812 26.887 27.740 -0.068 0.000 3.212 324 C HN 0.801 nan 8.230 nan 0.000 1.118 325 A N 1.144 123.942 122.820 -0.036 0.000 2.337 325 A HA 0.846 5.166 4.320 0.000 0.000 0.331 325 A C -0.772 176.852 177.584 0.067 0.000 1.137 325 A CA -0.481 51.560 52.037 0.008 0.000 0.807 325 A CB 0.931 19.937 19.000 0.010 0.000 1.250 325 A HN 1.755 nan 8.150 nan 0.000 0.468 326 L N 1.123 122.395 121.223 0.082 0.000 2.290 326 L HA 0.392 4.733 4.340 0.000 0.000 0.284 326 L C -0.469 176.492 176.870 0.151 0.000 1.078 326 L CA -0.054 54.834 54.840 0.080 0.000 0.815 326 L CB 0.944 43.016 42.059 0.022 0.000 1.162 326 L HN 0.635 nan 8.230 nan 0.000 0.435 327 D N 2.600 123.016 120.400 0.026 0.000 2.441 327 D HA 0.086 4.727 4.640 0.000 0.000 0.221 327 D C 1.197 177.358 176.300 -0.232 0.000 1.156 327 D CA 0.268 54.105 54.000 -0.271 0.000 0.896 327 D CB 1.027 41.604 40.800 -0.372 0.000 1.028 327 D HN 0.753 nan 8.370 nan 0.000 0.509 328 T N 1.179 115.644 114.554 -0.150 0.000 2.962 328 T HA -0.127 4.223 4.350 0.000 0.000 0.270 328 T C 1.725 176.361 174.700 -0.108 0.000 1.088 328 T CA 0.614 62.668 62.100 -0.077 0.000 1.127 328 T CB -0.030 68.842 68.868 0.006 0.000 0.883 328 T HN 0.316 nan 8.240 nan 0.000 0.493 329 R N 1.350 121.710 120.500 -0.233 0.000 2.159 329 R HA 0.127 4.467 4.340 0.000 0.000 0.237 329 R C 2.794 179.035 176.300 -0.099 0.000 1.131 329 R CA 1.192 57.191 56.100 -0.169 0.000 0.982 329 R CB -0.602 29.540 30.300 -0.263 0.000 0.868 329 R HN 0.537 nan 8.270 nan 0.000 0.453 330 A N 0.523 123.280 122.820 -0.106 0.000 2.119 330 A HA -0.055 4.265 4.320 0.000 0.000 0.217 330 A C 1.918 179.518 177.584 0.027 0.000 1.153 330 A CA 0.956 52.972 52.037 -0.034 0.000 0.692 330 A CB -0.239 18.740 19.000 -0.035 0.000 0.799 330 A HN 0.202 nan 8.150 nan 0.000 0.458 331 M N -0.571 119.057 119.600 0.046 0.000 2.510 331 M HA 0.063 4.543 4.480 0.000 0.000 0.256 331 M C 0.853 177.271 176.300 0.196 0.000 1.132 331 M CA 1.066 56.452 55.300 0.142 0.000 1.105 331 M CB 0.252 32.915 32.600 0.106 0.000 1.375 331 M HN 0.500 nan 8.290 nan 0.000 0.477 332 T N -3.296 111.333 114.554 0.126 0.000 2.864 332 T HA 0.312 4.662 4.350 0.000 0.000 0.299 332 T C 0.611 175.355 174.700 0.073 0.000 1.166 332 T CA -0.432 61.753 62.100 0.142 0.000 1.007 332 T CB 1.735 70.709 68.868 0.176 0.000 1.219 332 T HN 0.157 nan 8.240 nan 0.000 0.506 333 T N -1.018 113.575 114.554 0.065 0.000 3.107 333 T HA 0.480 4.830 4.350 0.000 0.000 0.249 333 T C 1.014 175.732 174.700 0.030 0.000 1.096 333 T CA 0.132 62.254 62.100 0.037 0.000 1.012 333 T CB -0.480 68.407 68.868 0.031 0.000 0.977 333 T HN 1.074 nan 8.240 nan 0.000 0.527 334 A N 1.539 124.384 122.820 0.042 0.000 2.511 334 A HA 0.337 4.657 4.320 0.000 0.000 0.242 334 A C 0.231 177.822 177.584 0.012 0.000 1.069 334 A CA -0.232 51.824 52.037 0.032 0.000 0.763 334 A CB 0.007 19.036 19.000 0.048 0.000 1.001 334 A HN 0.590 nan 8.150 nan 0.000 0.498 335 E N 2.790 122.990 120.200 0.000 0.000 2.683 335 E HA 0.286 4.637 4.350 0.000 0.000 0.224 335 E C 0.029 176.609 176.600 -0.034 0.000 1.046 335 E CA -0.142 56.249 56.400 -0.015 0.000 0.811 335 E CB 0.716 30.407 29.700 -0.014 0.000 1.296 335 E HN 0.700 nan 8.360 nan 0.000 0.421 336 L N 0.503 121.699 121.223 -0.046 0.000 2.416 336 L HA 0.368 4.708 4.340 0.000 0.000 0.216 336 L C 0.828 177.608 176.870 -0.150 0.000 1.098 336 L CA 0.221 55.007 54.840 -0.090 0.000 0.840 336 L CB 0.241 42.253 42.059 -0.080 0.000 0.981 336 L HN 0.280 nan 8.230 nan 0.000 0.462 337 A N -0.277 122.476 122.820 -0.113 0.000 2.612 337 A HA 0.535 4.856 4.320 0.000 0.000 0.293 337 A C -1.193 176.351 177.584 -0.066 0.000 1.075 337 A CA -0.595 51.363 52.037 -0.133 0.000 0.680 337 A CB 1.252 20.146 19.000 -0.177 0.000 1.279 337 A HN 0.047 nan 8.150 nan 0.000 0.411 338 E N 0.190 120.354 120.200 -0.060 0.000 2.216 338 E HA 0.580 4.931 4.350 0.000 0.000 0.279 338 E C -1.217 175.382 176.600 -0.002 0.000 0.997 338 E CA -0.273 56.114 56.400 -0.023 0.000 0.817 338 E CB 2.102 31.790 29.700 -0.021 0.000 1.096 338 E HN 0.512 nan 8.360 nan 0.000 0.393 339 I N 2.103 122.690 120.570 0.028 0.000 2.569 339 I HA 0.141 4.311 4.170 0.000 0.000 0.290 339 I C -1.183 174.963 176.117 0.048 0.000 1.088 339 I CA -0.673 60.657 61.300 0.048 0.000 1.047 339 I CB 1.696 39.747 38.000 0.084 0.000 1.237 339 I HN 0.377 nan 8.210 nan 0.000 0.421 340 D N 7.331 127.751 120.400 0.033 0.000 2.551 340 D HA 0.430 5.070 4.640 0.000 0.000 0.223 340 D C -0.385 175.928 176.300 0.021 0.000 1.144 340 D CA 0.273 54.286 54.000 0.023 0.000 1.025 340 D CB 0.416 41.224 40.800 0.014 0.000 1.085 340 D HN 0.564 nan 8.370 nan 0.000 0.506 341 A N 4.052 126.901 122.820 0.047 0.000 3.422 341 A HA 0.323 4.644 4.320 0.000 0.000 0.271 341 A C -2.576 175.057 177.584 0.082 0.000 1.104 341 A CA -0.964 51.109 52.037 0.061 0.000 0.899 341 A CB 0.530 19.583 19.000 0.089 0.000 1.309 341 A HN 0.247 nan 8.150 nan 0.000 0.580 342 P HA 0.129 nan 4.420 nan 0.000 0.271 342 P C -0.199 177.091 177.300 -0.017 0.000 1.218 342 P CA -0.199 62.902 63.100 0.001 0.000 0.780 342 P CB 0.964 32.657 31.700 -0.011 0.000 0.901 343 L N 4.779 125.973 121.223 -0.049 0.000 2.369 343 L HA 0.209 4.549 4.340 0.000 0.000 0.279 343 L C 0.527 177.336 176.870 -0.102 0.000 1.108 343 L CA 0.099 54.883 54.840 -0.093 0.000 0.852 343 L CB -0.797 41.191 42.059 -0.118 0.000 1.169 343 L HN 0.584 nan 8.230 nan 0.000 0.452 344 R N 2.466 122.893 120.500 -0.121 0.000 2.574 344 R HA 0.384 4.724 4.340 0.000 0.000 0.288 344 R C -0.345 175.862 176.300 -0.154 0.000 1.004 344 R CA -0.783 55.248 56.100 -0.115 0.000 0.895 344 R CB 0.913 31.171 30.300 -0.070 0.000 1.191 344 R HN 0.467 nan 8.270 nan 0.000 0.444 345 D N 1.896 122.203 120.400 -0.155 0.000 2.708 345 D HA -0.166 4.475 4.640 0.000 0.000 0.236 345 D C 0.899 177.039 176.300 -0.267 0.000 1.146 345 D CA 2.205 56.109 54.000 -0.160 0.000 0.662 345 D CB -0.970 39.771 40.800 -0.099 0.000 1.059 345 D HN 1.208 nan 8.370 nan 0.000 0.428 346 G N -1.899 106.604 108.800 -0.494 0.000 2.160 346 G HA2 0.066 4.027 3.960 0.000 0.000 0.251 346 G HA3 0.066 4.027 3.960 0.000 0.000 0.251 346 G C 0.543 175.147 174.900 -0.493 0.000 1.008 346 G CA 0.443 45.055 45.100 -0.814 0.000 0.724 346 G HN 1.269 nan 8.290 nan 0.000 0.514 347 G N -1.736 106.866 108.800 -0.330 0.000 2.690 347 G HA2 1.017 4.977 3.960 0.000 0.000 0.291 347 G HA3 1.017 4.977 3.960 0.000 0.000 0.291 347 G C -0.711 174.115 174.900 -0.124 0.000 1.403 347 G CA 0.409 45.395 45.100 -0.190 0.000 0.864 347 G HN 1.736 nan 8.290 nan 0.000 0.480 348 A N -0.121 122.661 122.820 -0.063 0.000 2.572 348 A HA 0.891 5.212 4.320 0.000 0.000 0.295 348 A C -0.505 177.051 177.584 -0.046 0.000 1.072 348 A CA -0.558 51.471 52.037 -0.012 0.000 0.691 348 A CB 1.790 20.864 19.000 0.123 0.000 1.291 348 A HN 1.173 nan 8.150 nan 0.000 0.404 349 S N 0.549 116.214 115.700 -0.058 0.000 2.502 349 S HA 0.689 5.159 4.470 0.000 0.000 0.304 349 S C 0.221 174.731 174.600 -0.150 0.000 1.097 349 S CA -0.088 58.052 58.200 -0.099 0.000 1.045 349 S CB 1.651 64.806 63.200 -0.074 0.000 1.019 349 S HN 1.620 nan 8.310 nan 0.000 0.481 350 A N 4.697 127.370 122.820 -0.244 0.000 2.531 350 A HA 0.457 4.778 4.320 0.000 0.000 0.236 350 A C -1.938 175.517 177.584 -0.215 0.000 1.062 350 A CA -0.673 51.120 52.037 -0.407 0.000 0.760 350 A CB -0.600 18.018 19.000 -0.636 0.000 0.995 350 A HN 0.525 nan 8.150 nan 0.000 0.501 351 P HA 0.167 nan 4.420 nan 0.000 0.275 351 P C 0.543 177.874 177.300 0.052 0.000 1.266 351 P CA 0.055 63.142 63.100 -0.021 0.000 0.793 351 P CB 0.884 32.595 31.700 0.018 0.000 1.074 352 S N -2.509 113.218 115.700 0.046 0.000 2.511 352 S HA 0.056 4.527 4.470 0.000 0.000 0.214 352 S C 0.423 175.057 174.600 0.057 0.000 0.997 352 S CA -0.302 57.930 58.200 0.052 0.000 0.908 352 S CB -0.533 62.683 63.200 0.027 0.000 0.803 352 S HN 0.350 nan 8.310 nan 0.000 0.504 353 D N 4.078 124.514 120.400 0.060 0.000 2.478 353 D HA 0.144 4.785 4.640 0.000 0.000 0.234 353 D C -2.590 173.739 176.300 0.049 0.000 1.154 353 D CA -0.525 53.506 54.000 0.052 0.000 0.874 353 D CB 0.193 41.025 40.800 0.054 0.000 1.198 353 D HN 0.191 nan 8.370 nan 0.000 0.455 354 P HA 0.134 nan 4.420 nan 0.000 0.268 354 P C 0.598 177.906 177.300 0.014 0.000 1.205 354 P CA 0.419 63.533 63.100 0.023 0.000 0.771 354 P CB 0.659 32.376 31.700 0.027 0.000 0.858 355 G N 1.495 110.284 108.800 -0.020 0.000 2.542 355 G HA2 -0.270 3.690 3.960 0.000 0.000 0.235 355 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 355 G C 0.639 175.443 174.900 -0.159 0.000 1.286 355 G CA -0.134 44.943 45.100 -0.038 0.000 0.904 355 G HN 0.451 nan 8.290 nan 0.000 0.577 356 L N 1.712 122.888 121.223 -0.079 0.000 2.291 356 L HA 0.280 4.620 4.340 0.000 0.000 0.214 356 L C 2.456 179.396 176.870 0.117 0.000 1.120 356 L CA 1.474 56.273 54.840 -0.069 0.000 0.799 356 L CB -0.608 41.484 42.059 0.055 0.000 0.925 356 L HN 2.227 nan 8.230 nan 0.000 0.446 357 G N 0.460 109.314 108.800 0.090 0.000 2.137 357 G HA2 -0.261 3.700 3.960 0.000 0.000 0.237 357 G HA3 -0.261 3.700 3.960 0.000 0.000 0.237 357 G C 0.022 174.966 174.900 0.073 0.000 1.002 357 G CA -0.212 44.951 45.100 0.105 0.000 0.702 357 G HN 0.202 nan 8.290 nan 0.000 0.515 358 L N -0.413 120.844 121.223 0.058 0.000 2.357 358 L HA 0.641 4.981 4.340 0.000 0.000 0.273 358 L C 1.054 177.907 176.870 -0.027 0.000 1.080 358 L CA -0.758 54.083 54.840 0.003 0.000 0.803 358 L CB 1.113 43.151 42.059 -0.034 0.000 1.174 358 L HN 0.102 nan 8.230 nan 0.000 0.443 359 R N 2.092 122.552 120.500 -0.067 0.000 2.352 359 R HA 0.388 4.728 4.340 0.000 0.000 0.304 359 R C -1.226 174.972 176.300 -0.171 0.000 1.104 359 R CA -0.570 55.481 56.100 -0.082 0.000 0.991 359 R CB 1.488 31.765 30.300 -0.038 0.000 1.140 359 R HN 0.304 nan 8.270 nan 0.000 0.540 360 V N 2.851 122.579 119.914 -0.310 0.000 2.530 360 V HA 0.034 4.155 4.120 0.000 0.000 0.282 360 V C 0.465 176.364 176.094 -0.326 0.000 1.048 360 V CA -0.505 61.487 62.300 -0.513 0.000 0.997 360 V CB 1.132 32.199 31.823 -1.261 0.000 0.987 360 V HN 0.554 nan 8.190 nan 0.000 0.477 361 N N 3.886 122.429 118.700 -0.263 0.000 2.482 361 N HA 0.163 4.903 4.740 0.000 0.000 0.242 361 N C 1.042 176.454 175.510 -0.164 0.000 1.100 361 N CA -0.037 52.918 53.050 -0.158 0.000 0.946 361 N CB 0.213 38.638 38.487 -0.103 0.000 1.227 361 N HN 0.508 nan 8.380 nan 0.000 0.508 362 R N 1.730 122.160 120.500 -0.116 0.000 2.127 362 R HA -0.082 4.258 4.340 0.000 0.000 0.238 362 R C 0.505 176.803 176.300 -0.003 0.000 1.134 362 R CA 1.380 57.452 56.100 -0.047 0.000 0.975 362 R CB 0.221 30.564 30.300 0.071 0.000 0.865 362 R HN 0.542 nan 8.270 nan 0.000 0.447 363 D N -0.360 120.039 120.400 -0.003 0.000 2.219 363 D HA -0.097 4.543 4.640 0.000 0.000 0.205 363 D C 1.367 177.671 176.300 0.008 0.000 0.970 363 D CA 1.281 55.289 54.000 0.014 0.000 0.851 363 D CB 0.000 40.806 40.800 0.010 0.000 0.943 363 D HN 0.332 nan 8.370 nan 0.000 0.488 364 A N -0.055 122.753 122.820 -0.020 0.000 2.167 364 A HA 0.051 4.371 4.320 0.000 0.000 0.214 364 A C 2.098 179.679 177.584 -0.004 0.000 1.151 364 A CA 0.306 52.333 52.037 -0.017 0.000 0.735 364 A CB -0.249 18.727 19.000 -0.039 0.000 0.802 364 A HN 0.196 nan 8.150 nan 0.000 0.467 365 L N -1.381 119.840 121.223 -0.004 0.000 2.477 365 L HA 0.310 4.650 4.340 0.000 0.000 0.220 365 L C 1.294 178.241 176.870 0.129 0.000 1.106 365 L CA 0.410 55.269 54.840 0.031 0.000 0.851 365 L CB -0.615 41.391 42.059 -0.087 0.000 0.994 365 L HN 0.531 nan 8.230 nan 0.000 0.462 366 G N 0.401 109.271 108.800 0.117 0.000 2.781 366 G HA2 -0.251 3.709 3.960 0.000 0.000 0.683 366 G HA3 -0.251 3.709 3.960 0.000 0.000 0.683 366 G C -0.130 174.880 174.900 0.182 0.000 1.390 366 G CA -0.323 44.852 45.100 0.126 0.000 0.850 366 G HN 0.015 nan 8.290 nan 0.000 0.557 367 T N 1.707 116.333 114.554 0.119 0.000 2.946 367 T HA 0.451 4.802 4.350 0.000 0.000 0.311 367 T C -1.583 173.154 174.700 0.062 0.000 1.063 367 T CA 0.017 62.175 62.100 0.096 0.000 1.139 367 T CB 0.078 68.974 68.868 0.046 0.000 0.994 367 T HN 0.537 nan 8.240 nan 0.000 0.547 368 P HA 0.053 nan 4.420 nan 0.000 0.265 368 P C 0.963 178.190 177.300 -0.123 0.000 1.193 368 P CA -0.293 62.663 63.100 -0.240 0.000 0.765 368 P CB 0.446 31.932 31.700 -0.357 0.000 0.823 369 V N -0.314 119.542 119.914 -0.097 0.000 2.871 369 V HA 0.073 4.193 4.120 0.000 0.000 0.256 369 V C 0.637 176.674 176.094 -0.096 0.000 1.082 369 V CA 1.468 63.733 62.300 -0.057 0.000 1.105 369 V CB -0.902 30.915 31.823 -0.009 0.000 0.713 369 V HN 0.378 nan 8.190 nan 0.000 0.473 370 K N -0.311 120.004 120.400 -0.142 0.000 2.542 370 K HA 0.629 4.950 4.320 0.000 0.000 0.259 370 K C -1.085 175.342 176.600 -0.287 0.000 0.932 370 K CA -0.088 56.057 56.287 -0.236 0.000 0.820 370 K CB 2.203 34.578 32.500 -0.210 0.000 1.345 370 K HN 0.252 nan 8.250 nan 0.000 0.432 371 T N 3.079 117.383 114.554 -0.416 0.000 2.876 371 T HA 0.653 5.003 4.350 0.000 0.000 0.289 371 T C -1.206 173.171 174.700 -0.538 0.000 1.014 371 T CA -0.402 61.507 62.100 -0.319 0.000 0.986 371 T CB 0.397 69.153 68.868 -0.186 0.000 1.021 371 T HN 0.285 nan 8.240 nan 0.000 0.458 372 F N 1.154 121.074 119.950 -0.049 0.000 2.493 372 F HA 0.635 5.162 4.527 0.000 0.000 0.329 372 F C 1.178 176.955 175.800 -0.039 0.000 1.126 372 F CA -0.139 57.836 58.000 -0.041 0.000 0.937 372 F CB 1.988 40.964 39.000 -0.040 0.000 1.146 372 F HN 0.829 nan 8.300 nan 0.000 0.442 373 G N 1.223 110.099 108.800 0.127 0.000 2.313 373 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 373 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 373 G C -0.131 174.857 174.900 0.147 0.000 1.023 373 G CA -0.235 44.911 45.100 0.076 0.000 0.626 373 G HN 0.712 nan 8.290 nan 0.000 0.503 374 D N 0.000 120.573 120.400 0.289 0.000 6.856 374 D HA 0.000 4.640 4.640 0.000 0.000 0.175 374 D CA 0.000 54.136 54.000 0.227 0.000 0.868 374 D CB 0.000 40.856 40.800 0.093 0.000 0.688 374 D HN 0.000 nan 8.370 nan 0.000 0.683