REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vhw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRVGIPTETK NNEFRVAITP AGVAELTRRG HEVLIQAGAG EGSAITDADF DATA SEQUENCE KAAGAQLVGT ADQVWADADL LLKVKEPIAA EYGRLRHGQI LFTFLHLAAS DATA SEQUENCE RACTDALLDS GTTSIAYETV QTADGALPLL APMSEVAGRL AAQVGAYHLM DATA SEQUENCE RTQGGRGVLM GGVPGVEPAD VVVIGAGTAG YNAARIANGM GATVTVLDIN DATA SEQUENCE IDKLRQLDAE FCGRIHTRYS SAYELEGAVK RADLVIGAVL VPGAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL AHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 R N 1.118 121.640 120.500 0.038 0.000 2.229 2 R HA 0.691 5.031 4.340 -0.000 0.000 0.328 2 R C -0.994 175.286 176.300 -0.032 0.000 1.009 2 R CA -0.895 55.211 56.100 0.011 0.000 0.864 2 R CB 1.996 32.299 30.300 0.005 0.000 1.085 2 R HN 0.577 nan 8.270 nan 0.000 0.453 3 V N 2.021 121.905 119.914 -0.050 0.000 2.417 3 V HA 0.778 4.898 4.120 -0.000 0.000 0.291 3 V C -0.218 175.815 176.094 -0.102 0.000 1.024 3 V CA -0.284 61.965 62.300 -0.086 0.000 0.861 3 V CB 1.551 33.310 31.823 -0.107 0.000 0.985 3 V HN 0.856 nan 8.190 nan 0.000 0.436 4 G N 5.852 114.570 108.800 -0.136 0.000 2.452 4 G HA2 0.720 4.680 3.960 -0.000 0.000 0.324 4 G HA3 0.720 4.680 3.960 -0.000 0.000 0.324 4 G C -1.427 173.336 174.900 -0.227 0.000 1.214 4 G CA -0.650 44.346 45.100 -0.175 0.000 0.947 4 G HN 0.753 nan 8.290 nan 0.000 0.478 5 I N 3.616 124.050 120.570 -0.226 0.000 2.493 5 I HA 0.327 4.497 4.170 -0.000 0.000 0.279 5 I C -2.194 173.807 176.117 -0.194 0.000 1.045 5 I CA -1.889 59.275 61.300 -0.226 0.000 1.106 5 I CB 2.570 40.428 38.000 -0.236 0.000 1.216 5 I HN 0.269 nan 8.210 nan 0.000 0.459 6 P HA 0.299 nan 4.420 nan 0.000 0.279 6 P C -0.401 176.895 177.300 -0.007 0.000 1.276 6 P CA -0.416 62.638 63.100 -0.076 0.000 0.801 6 P CB 0.589 32.261 31.700 -0.046 0.000 1.127 7 T N 1.370 115.952 114.554 0.047 0.000 2.919 7 T HA 0.100 4.450 4.350 -0.000 0.000 0.302 7 T C 0.393 175.137 174.700 0.073 0.000 1.031 7 T CA -0.195 61.942 62.100 0.061 0.000 1.127 7 T CB -0.044 68.864 68.868 0.065 0.000 0.952 7 T HN 0.306 nan 8.240 nan 0.000 0.540 8 E N 2.050 122.286 120.200 0.061 0.000 2.392 8 E HA 0.107 4.457 4.350 -0.000 0.000 0.264 8 E C 1.138 177.758 176.600 0.032 0.000 1.024 8 E CA 0.127 56.563 56.400 0.059 0.000 0.903 8 E CB 0.949 30.681 29.700 0.053 0.000 0.963 8 E HN 0.855 nan 8.360 nan 0.000 0.432 9 T N -1.243 113.334 114.554 0.038 0.000 3.004 9 T HA 0.154 4.504 4.350 -0.000 0.000 0.266 9 T C 0.624 175.315 174.700 -0.015 0.000 0.986 9 T CA -0.333 61.772 62.100 0.008 0.000 0.902 9 T CB 0.433 69.314 68.868 0.022 0.000 1.118 9 T HN 0.100 nan 8.240 nan 0.000 0.522 10 K N 2.746 123.144 120.400 -0.002 0.000 2.380 10 K HA 0.097 4.417 4.320 -0.000 0.000 0.267 10 K C 0.437 177.012 176.600 -0.041 0.000 0.990 10 K CA -0.345 55.936 56.287 -0.009 0.000 0.946 10 K CB 0.251 32.762 32.500 0.019 0.000 0.937 10 K HN 0.268 nan 8.250 nan 0.000 0.491 11 N N 3.179 121.861 118.700 -0.029 0.000 2.301 11 N HA -0.183 4.557 4.740 -0.000 0.000 0.267 11 N C -0.410 175.074 175.510 -0.043 0.000 1.304 11 N CA 0.761 53.791 53.050 -0.033 0.000 0.851 11 N CB 0.030 38.516 38.487 -0.001 0.000 1.070 11 N HN 0.576 nan 8.380 nan 0.000 0.483 12 N N 0.868 119.475 118.700 -0.154 0.000 2.725 12 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 12 N C -1.014 174.234 175.510 -0.438 0.000 1.103 12 N CA 0.680 53.533 53.050 -0.328 0.000 0.707 12 N CB -0.627 37.872 38.487 0.020 0.000 1.043 12 N HN 0.678 nan 8.380 nan 0.000 0.553 13 E N 0.055 120.040 120.200 -0.358 0.000 1.941 13 E HA 0.213 4.563 4.350 -0.000 0.000 0.275 13 E C 0.303 176.758 176.600 -0.242 0.000 1.113 13 E CA -0.169 56.124 56.400 -0.177 0.000 0.878 13 E CB -0.462 29.213 29.700 -0.042 0.000 1.070 13 E HN 0.224 nan 8.360 nan 0.000 0.399 14 F N 2.184 122.166 119.950 0.054 0.000 2.789 14 F HA 0.211 4.738 4.527 0.000 0.000 0.300 14 F C 1.209 177.040 175.800 0.052 0.000 1.132 14 F CA -0.140 57.885 58.000 0.041 0.000 1.404 14 F CB 0.294 39.302 39.000 0.013 0.000 1.114 14 F HN 0.094 nan 8.300 nan 0.000 0.584 15 R N 0.124 120.744 120.500 0.199 0.000 2.637 15 R HA 0.472 4.812 4.340 -0.000 0.000 0.269 15 R C -0.718 175.655 176.300 0.121 0.000 1.089 15 R CA -0.383 55.807 56.100 0.150 0.000 1.177 15 R CB 1.527 31.911 30.300 0.140 0.000 1.091 15 R HN -0.071 nan 8.270 nan 0.000 0.540 16 V N 0.106 120.078 119.914 0.097 0.000 3.007 16 V HA 0.457 4.577 4.120 -0.000 0.000 0.311 16 V C -0.174 175.953 176.094 0.054 0.000 1.120 16 V CA -0.341 62.014 62.300 0.092 0.000 0.980 16 V CB 2.070 33.989 31.823 0.159 0.000 1.033 16 V HN 0.900 nan 8.190 nan 0.000 0.429 17 A N 5.544 128.385 122.820 0.034 0.000 2.278 17 A HA 0.527 4.847 4.320 -0.000 0.000 0.212 17 A C 0.345 177.922 177.584 -0.012 0.000 1.213 17 A CA 0.524 52.571 52.037 0.016 0.000 0.840 17 A CB -0.472 18.538 19.000 0.018 0.000 0.866 17 A HN 0.824 nan 8.150 nan 0.000 0.489 18 I N -1.008 119.564 120.570 0.003 0.000 2.828 18 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 18 I C -0.479 175.727 176.117 0.148 0.000 1.459 18 I CA -0.453 60.860 61.300 0.022 0.000 1.015 18 I CB 2.319 40.300 38.000 -0.031 0.000 1.345 18 I HN 0.166 nan 8.210 nan 0.000 0.449 19 T N 1.957 116.582 114.554 0.119 0.000 2.949 19 T HA 0.560 4.910 4.350 -0.000 0.000 0.287 19 T C -2.340 172.531 174.700 0.286 0.000 1.034 19 T CA -1.801 60.392 62.100 0.154 0.000 1.018 19 T CB 1.796 70.637 68.868 -0.045 0.000 1.135 19 T HN 0.297 nan 8.240 nan 0.000 0.532 20 P HA -0.100 nan 4.420 nan 0.000 0.216 20 P C 1.715 179.108 177.300 0.155 0.000 1.153 20 P CA 1.845 65.073 63.100 0.213 0.000 0.858 20 P CB -0.366 31.380 31.700 0.077 0.000 0.789 21 A N -0.261 122.635 122.820 0.127 0.000 1.917 21 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 21 A C 2.510 180.149 177.584 0.091 0.000 1.182 21 A CA 2.281 54.378 52.037 0.101 0.000 0.633 21 A CB -1.897 17.165 19.000 0.103 0.000 0.819 21 A HN 0.308 nan 8.150 nan 0.000 0.448 22 G N -0.845 108.011 108.800 0.095 0.000 2.408 22 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 22 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 22 G C 1.488 176.430 174.900 0.070 0.000 1.150 22 G CA 1.144 46.288 45.100 0.073 0.000 0.776 22 G HN 0.333 nan 8.290 nan 0.000 0.542 23 V N 1.646 121.614 119.914 0.091 0.000 2.295 23 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 23 V C 3.328 179.467 176.094 0.075 0.000 1.049 23 V CA 2.002 64.347 62.300 0.075 0.000 1.024 23 V CB -0.943 30.948 31.823 0.114 0.000 0.648 23 V HN 0.449 nan 8.190 nan 0.000 0.447 24 A N -0.166 122.705 122.820 0.084 0.000 1.972 24 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 24 A C 2.192 179.810 177.584 0.056 0.000 1.169 24 A CA 2.099 54.176 52.037 0.066 0.000 0.635 24 A CB -0.445 18.594 19.000 0.064 0.000 0.810 24 A HN 0.554 nan 8.150 nan 0.000 0.446 25 E N 0.099 120.335 120.200 0.060 0.000 2.076 25 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 25 E C 1.818 178.462 176.600 0.074 0.000 0.979 25 E CA 0.912 57.346 56.400 0.057 0.000 0.807 25 E CB -0.408 29.325 29.700 0.054 0.000 0.761 25 E HN 0.573 nan 8.360 nan 0.000 0.454 26 L N 0.024 121.299 121.223 0.088 0.000 2.046 26 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 26 L C 2.388 179.344 176.870 0.144 0.000 1.077 26 L CA 1.705 56.634 54.840 0.149 0.000 0.747 26 L CB -0.588 41.527 42.059 0.094 0.000 0.896 26 L HN 0.176 nan 8.230 nan 0.000 0.432 27 T N -1.101 113.500 114.554 0.078 0.000 2.746 27 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 27 T C 2.030 176.735 174.700 0.010 0.000 1.039 27 T CA 1.112 63.237 62.100 0.042 0.000 1.142 27 T CB -0.199 68.692 68.868 0.038 0.000 0.866 27 T HN 0.234 nan 8.240 nan 0.000 0.444 28 R N 0.834 121.344 120.500 0.017 0.000 2.105 28 R HA -0.003 4.337 4.340 -0.000 0.000 0.239 28 R C 2.323 178.605 176.300 -0.030 0.000 1.135 28 R CA 1.227 57.327 56.100 -0.001 0.000 0.967 28 R CB -0.050 30.257 30.300 0.012 0.000 0.861 28 R HN 0.274 nan 8.270 nan 0.000 0.442 29 R N -1.295 119.187 120.500 -0.030 0.000 2.339 29 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 29 R C 0.969 177.081 176.300 -0.313 0.000 1.018 29 R CA 0.657 56.692 56.100 -0.108 0.000 1.036 29 R CB 0.382 30.680 30.300 -0.002 0.000 0.899 29 R HN 0.546 nan 8.270 nan 0.000 0.473 30 G N -0.051 108.595 108.800 -0.257 0.000 2.179 30 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 30 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 30 G C -0.088 174.629 174.900 -0.304 0.000 0.990 30 G CA -0.429 44.503 45.100 -0.279 0.000 0.646 30 G HN 0.336 nan 8.290 nan 0.000 0.517 31 H N 0.527 119.582 119.070 -0.024 0.000 2.546 31 H HA 0.517 5.073 4.556 -0.000 0.000 0.365 31 H C -0.015 175.301 175.328 -0.020 0.000 1.220 31 H CA 0.047 56.080 56.048 -0.025 0.000 1.386 31 H CB 1.065 30.810 29.762 -0.029 0.000 1.510 31 H HN 0.371 nan 8.280 nan 0.000 0.591 32 E N 1.172 121.443 120.200 0.119 0.000 2.134 32 E HA 0.320 4.670 4.350 -0.000 0.000 0.278 32 E C -1.110 175.507 176.600 0.028 0.000 0.959 32 E CA -0.625 55.805 56.400 0.050 0.000 0.783 32 E CB 1.059 30.778 29.700 0.033 0.000 1.095 32 E HN 0.202 nan 8.360 nan 0.000 0.399 33 V N 6.201 126.118 119.914 0.006 0.000 2.370 33 V HA 0.346 4.466 4.120 -0.000 0.000 0.283 33 V C -0.259 175.799 176.094 -0.059 0.000 1.023 33 V CA -0.690 61.589 62.300 -0.035 0.000 0.857 33 V CB 0.959 32.757 31.823 -0.042 0.000 0.985 33 V HN 0.551 nan 8.190 nan 0.000 0.443 34 L N 6.460 127.633 121.223 -0.083 0.000 2.325 34 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 34 L C -0.711 176.077 176.870 -0.137 0.000 1.004 34 L CA -0.375 54.414 54.840 -0.084 0.000 0.823 34 L CB 1.687 43.712 42.059 -0.057 0.000 1.236 34 L HN 0.457 nan 8.230 nan 0.000 0.415 35 I N 2.552 123.035 120.570 -0.145 0.000 2.466 35 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 35 I C -0.108 175.952 176.117 -0.096 0.000 1.026 35 I CA -0.554 60.624 61.300 -0.203 0.000 1.078 35 I CB 2.306 40.048 38.000 -0.429 0.000 1.249 35 I HN 0.680 nan 8.210 nan 0.000 0.429 36 Q N 4.389 124.150 119.800 -0.064 0.000 2.286 36 Q HA 0.235 4.575 4.340 -0.000 0.000 0.290 36 Q C 0.134 176.152 176.000 0.030 0.000 1.049 36 Q CA -0.329 55.474 55.803 0.000 0.000 0.923 36 Q CB 0.951 29.703 28.738 0.024 0.000 1.183 36 Q HN 0.768 nan 8.270 nan 0.000 0.383 37 A N 3.541 126.389 122.820 0.048 0.000 2.566 37 A HA 0.355 4.675 4.320 -0.000 0.000 0.245 37 A C 1.217 178.853 177.584 0.086 0.000 1.056 37 A CA 0.724 52.805 52.037 0.074 0.000 0.757 37 A CB -0.609 18.427 19.000 0.060 0.000 0.979 37 A HN 1.324 nan 8.150 nan 0.000 0.508 38 G N 1.103 109.974 108.800 0.119 0.000 2.195 38 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.246 38 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.246 38 G C 1.275 176.261 174.900 0.142 0.000 0.984 38 G CA 1.055 46.225 45.100 0.117 0.000 0.633 38 G HN 2.006 nan 8.290 nan 0.000 0.525 39 A N 0.341 123.255 122.820 0.157 0.000 1.948 39 A HA 0.271 4.591 4.320 -0.000 0.000 0.220 39 A C 2.573 180.296 177.584 0.232 0.000 1.177 39 A CA 2.424 54.553 52.037 0.155 0.000 0.636 39 A CB -0.718 18.331 19.000 0.082 0.000 0.815 39 A HN 1.687 nan 8.150 nan 0.000 0.449 40 G N -1.328 107.690 108.800 0.364 0.000 3.042 40 G HA2 0.164 4.124 3.960 -0.000 0.000 0.212 40 G HA3 0.164 4.124 3.960 -0.000 0.000 0.212 40 G C 1.080 176.050 174.900 0.117 0.000 1.166 40 G CA 0.485 45.756 45.100 0.286 0.000 0.767 40 G HN 0.641 nan 8.290 nan 0.000 0.546 41 E N 0.479 120.755 120.200 0.126 0.000 2.150 41 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 41 E C 2.646 179.313 176.600 0.112 0.000 0.985 41 E CA 0.650 57.105 56.400 0.092 0.000 0.814 41 E CB -0.070 29.687 29.700 0.095 0.000 0.752 41 E HN 0.374 nan 8.360 nan 0.000 0.466 42 G N 0.624 109.537 108.800 0.189 0.000 2.422 42 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 42 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 42 G C 1.498 176.479 174.900 0.136 0.000 1.140 42 G CA 0.547 45.814 45.100 0.279 0.000 0.775 42 G HN 0.129 nan 8.290 nan 0.000 0.545 43 S N 0.122 115.895 115.700 0.121 0.000 2.605 43 S HA 0.469 4.939 4.470 -0.000 0.000 0.217 43 S C 1.397 176.038 174.600 0.069 0.000 0.958 43 S CA 0.613 58.869 58.200 0.093 0.000 0.919 43 S CB 0.202 63.451 63.200 0.082 0.000 0.780 43 S HN 1.295 nan 8.310 nan 0.000 0.507 44 A N 0.831 123.670 122.820 0.032 0.000 2.905 44 A HA -0.190 4.130 4.320 -0.000 0.000 0.260 44 A C 0.112 177.676 177.584 -0.034 0.000 1.398 44 A CA 0.527 52.565 52.037 0.002 0.000 0.840 44 A CB -2.397 16.604 19.000 0.002 0.000 1.059 44 A HN 0.514 nan 8.150 nan 0.000 0.647 45 I N 1.802 122.319 120.570 -0.088 0.000 2.328 45 I HA 0.380 4.550 4.170 -0.000 0.000 0.287 45 I C 1.037 176.995 176.117 -0.265 0.000 1.012 45 I CA 0.166 61.308 61.300 -0.264 0.000 1.195 45 I CB 1.652 39.332 38.000 -0.534 0.000 1.350 45 I HN 0.472 nan 8.210 nan 0.000 0.464 46 T N 0.050 114.485 114.554 -0.197 0.000 2.868 46 T HA 0.141 4.491 4.350 -0.000 0.000 0.292 46 T C 0.829 175.485 174.700 -0.073 0.000 1.028 46 T CA -0.613 61.433 62.100 -0.090 0.000 1.059 46 T CB 1.246 70.087 68.868 -0.044 0.000 0.991 46 T HN 0.452 nan 8.240 nan 0.000 0.531 47 D N 1.357 121.790 120.400 0.055 0.000 2.133 47 D HA -0.108 4.532 4.640 -0.000 0.000 0.195 47 D C 2.333 178.699 176.300 0.110 0.000 0.997 47 D CA 1.832 55.919 54.000 0.145 0.000 0.840 47 D CB -0.803 40.067 40.800 0.118 0.000 0.947 47 D HN 0.777 nan 8.370 nan 0.000 0.452 48 A N 1.030 123.880 122.820 0.049 0.000 1.940 48 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 48 A C 1.834 179.433 177.584 0.025 0.000 1.176 48 A CA 1.836 53.895 52.037 0.036 0.000 0.631 48 A CB -0.414 18.596 19.000 0.017 0.000 0.814 48 A HN 0.058 nan 8.150 nan 0.000 0.446 49 D N -0.734 119.646 120.400 -0.033 0.000 2.097 49 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 49 D C 1.698 177.996 176.300 -0.003 0.000 0.989 49 D CA 1.165 55.119 54.000 -0.076 0.000 0.827 49 D CB -0.510 40.163 40.800 -0.213 0.000 0.966 49 D HN 0.595 nan 8.370 nan 0.000 0.456 50 F N 0.934 120.900 119.950 0.026 0.000 2.171 50 F HA -0.114 4.413 4.527 0.000 0.000 0.300 50 F C 2.519 178.331 175.800 0.020 0.000 1.090 50 F CA 0.631 58.644 58.000 0.022 0.000 1.293 50 F CB 0.106 39.117 39.000 0.018 0.000 1.013 50 F HN -0.124 nan 8.300 nan 0.000 0.486 51 K N 0.595 121.119 120.400 0.208 0.000 2.025 51 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 51 K C 2.227 178.882 176.600 0.090 0.000 1.049 51 K CA 1.118 57.478 56.287 0.122 0.000 0.933 51 K CB -0.297 32.257 32.500 0.090 0.000 0.714 51 K HN 0.188 nan 8.250 nan 0.000 0.438 52 A N 0.789 123.656 122.820 0.077 0.000 2.024 52 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 52 A C 2.127 179.750 177.584 0.064 0.000 1.164 52 A CA 1.819 53.889 52.037 0.056 0.000 0.643 52 A CB -0.493 18.530 19.000 0.039 0.000 0.806 52 A HN 0.452 nan 8.150 nan 0.000 0.451 53 A N -2.234 120.642 122.820 0.093 0.000 2.067 53 A HA 0.401 4.721 4.320 -0.000 0.000 0.217 53 A C 1.785 179.418 177.584 0.082 0.000 1.156 53 A CA 1.547 53.643 52.037 0.097 0.000 0.683 53 A CB -0.423 18.666 19.000 0.149 0.000 0.808 53 A HN 1.711 nan 8.150 nan 0.000 0.455 54 G N -2.779 106.067 108.800 0.078 0.000 2.273 54 G HA2 0.263 4.223 3.960 -0.000 0.000 0.162 54 G HA3 0.263 4.223 3.960 -0.000 0.000 0.162 54 G C 0.322 175.250 174.900 0.046 0.000 1.006 54 G CA 0.043 45.176 45.100 0.054 0.000 0.704 54 G HN 1.305 nan 8.290 nan 0.000 0.487 55 A N 0.227 123.083 122.820 0.059 0.000 2.371 55 A HA 0.678 4.998 4.320 -0.000 0.000 0.257 55 A C 0.446 178.045 177.584 0.024 0.000 1.089 55 A CA 0.329 52.379 52.037 0.021 0.000 0.794 55 A CB 0.612 19.604 19.000 -0.014 0.000 1.029 55 A HN 0.487 nan 8.150 nan 0.000 0.488 56 Q N 1.322 121.123 119.800 0.002 0.000 2.278 56 Q HA 0.521 4.861 4.340 -0.000 0.000 0.257 56 Q C -1.529 174.470 176.000 -0.001 0.000 0.928 56 Q CA -0.373 55.435 55.803 0.008 0.000 0.932 56 Q CB 0.677 29.418 28.738 0.005 0.000 1.221 56 Q HN 0.693 nan 8.270 nan 0.000 0.434 57 L N 4.748 125.983 121.223 0.019 0.000 2.264 57 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 57 L C -0.006 176.876 176.870 0.020 0.000 1.044 57 L CA -0.777 54.076 54.840 0.022 0.000 0.807 57 L CB 1.164 43.255 42.059 0.054 0.000 1.192 57 L HN 0.425 nan 8.230 nan 0.000 0.425 58 V N 0.104 120.025 119.914 0.013 0.000 2.732 58 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 58 V C 0.888 176.999 176.094 0.029 0.000 1.053 58 V CA -0.045 62.266 62.300 0.019 0.000 0.957 58 V CB 1.570 33.401 31.823 0.015 0.000 1.018 58 V HN 0.746 nan 8.190 nan 0.000 0.452 59 G N 2.294 111.113 108.800 0.031 0.000 2.408 59 G HA2 0.155 4.115 3.960 -0.000 0.000 0.215 59 G HA3 0.155 4.115 3.960 -0.000 0.000 0.215 59 G C 0.688 175.612 174.900 0.040 0.000 1.156 59 G CA 1.016 46.137 45.100 0.035 0.000 0.793 59 G HN 1.230 nan 8.290 nan 0.000 0.535 60 T N -3.552 111.030 114.554 0.045 0.000 2.932 60 T HA 0.679 5.029 4.350 -0.000 0.000 0.289 60 T C 1.254 176.005 174.700 0.084 0.000 1.039 60 T CA 0.146 62.279 62.100 0.056 0.000 1.024 60 T CB 2.070 70.968 68.868 0.049 0.000 1.090 60 T HN 0.179 nan 8.240 nan 0.000 0.496 61 A N 1.144 124.029 122.820 0.108 0.000 1.930 61 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 61 A C 1.925 179.670 177.584 0.268 0.000 1.175 61 A CA 1.534 53.692 52.037 0.201 0.000 0.627 61 A CB -1.044 18.074 19.000 0.196 0.000 0.815 61 A HN 0.894 nan 8.150 nan 0.000 0.443 62 D N -0.723 119.763 120.400 0.143 0.000 2.133 62 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 62 D C 2.043 178.432 176.300 0.148 0.000 0.997 62 D CA 1.609 55.678 54.000 0.115 0.000 0.840 62 D CB -0.285 40.544 40.800 0.049 0.000 0.947 62 D HN 0.637 nan 8.370 nan 0.000 0.452 63 Q N 0.138 120.006 119.800 0.113 0.000 2.123 63 Q HA -0.083 4.257 4.340 -0.000 0.000 0.199 63 Q C 2.188 178.241 176.000 0.089 0.000 0.966 63 Q CA 0.614 56.469 55.803 0.087 0.000 0.845 63 Q CB 0.219 28.990 28.738 0.056 0.000 0.907 63 Q HN 0.115 nan 8.270 nan 0.000 0.439 64 V N -0.215 119.755 119.914 0.094 0.000 2.255 64 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 64 V C 1.721 177.833 176.094 0.030 0.000 1.051 64 V CA 2.077 64.391 62.300 0.023 0.000 1.018 64 V CB -0.743 31.059 31.823 -0.035 0.000 0.641 64 V HN 0.502 nan 8.190 nan 0.000 0.445 65 W N -0.009 121.289 121.300 -0.003 0.000 2.363 65 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 65 W C 2.591 179.112 176.519 0.004 0.000 1.212 65 W CA 1.624 58.970 57.345 0.001 0.000 1.260 65 W CB -0.613 28.850 29.460 0.005 0.000 1.131 65 W HN 0.208 nan 8.180 nan 0.000 0.530 66 A N -0.302 122.655 122.820 0.230 0.000 1.929 66 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 66 A C 1.531 179.168 177.584 0.089 0.000 1.176 66 A CA 1.960 54.080 52.037 0.138 0.000 0.628 66 A CB -0.527 18.534 19.000 0.102 0.000 0.816 66 A HN 0.122 nan 8.150 nan 0.000 0.444 67 D N -0.478 119.961 120.400 0.065 0.000 2.346 67 D HA 0.282 4.922 4.640 -0.000 0.000 0.206 67 D C 0.766 177.076 176.300 0.016 0.000 1.001 67 D CA 0.791 54.813 54.000 0.036 0.000 0.871 67 D CB -0.038 40.777 40.800 0.026 0.000 0.943 67 D HN 0.365 nan 8.370 nan 0.000 0.518 68 A N 1.099 123.918 122.820 -0.001 0.000 2.409 68 A HA 0.135 4.455 4.320 -0.000 0.000 0.267 68 A C 0.865 178.437 177.584 -0.021 0.000 1.127 68 A CA -0.273 51.742 52.037 -0.037 0.000 0.795 68 A CB 0.536 19.473 19.000 -0.105 0.000 1.061 68 A HN -0.097 nan 8.150 nan 0.000 0.502 69 D N 1.375 121.765 120.400 -0.018 0.000 2.137 69 D HA -0.015 4.625 4.640 -0.000 0.000 0.202 69 D C 0.372 176.657 176.300 -0.025 0.000 0.970 69 D CA 1.036 55.032 54.000 -0.006 0.000 0.837 69 D CB 0.182 40.986 40.800 0.006 0.000 0.981 69 D HN 0.434 nan 8.370 nan 0.000 0.475 70 L N 1.596 122.788 121.223 -0.053 0.000 2.298 70 L HA 0.389 4.729 4.340 -0.000 0.000 0.284 70 L C -1.231 175.578 176.870 -0.103 0.000 1.013 70 L CA -0.531 54.271 54.840 -0.063 0.000 0.824 70 L CB 1.872 43.889 42.059 -0.068 0.000 1.221 70 L HN -0.119 nan 8.230 nan 0.000 0.418 71 L N 6.036 127.179 121.223 -0.133 0.000 2.294 71 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 71 L C -0.886 175.870 176.870 -0.191 0.000 1.015 71 L CA -0.358 54.329 54.840 -0.255 0.000 0.831 71 L CB 1.206 42.978 42.059 -0.479 0.000 1.217 71 L HN 0.547 nan 8.230 nan 0.000 0.420 72 L N 5.644 126.771 121.223 -0.160 0.000 2.276 72 L HA 0.515 4.855 4.340 -0.000 0.000 0.286 72 L C -0.129 176.652 176.870 -0.148 0.000 1.061 72 L CA -0.388 54.398 54.840 -0.090 0.000 0.807 72 L CB 1.071 43.117 42.059 -0.022 0.000 1.177 72 L HN 0.609 nan 8.230 nan 0.000 0.429 73 K N 1.462 121.777 120.400 -0.142 0.000 2.409 73 K HA 0.516 4.836 4.320 -0.000 0.000 0.252 73 K C 0.223 176.828 176.600 0.008 0.000 1.036 73 K CA -0.839 55.401 56.287 -0.078 0.000 0.871 73 K CB 2.623 35.082 32.500 -0.068 0.000 1.374 73 K HN 0.197 nan 8.250 nan 0.000 0.459 74 V N 0.319 120.295 119.914 0.103 0.000 2.490 74 V HA 0.073 4.193 4.120 -0.000 0.000 0.238 74 V C 0.473 176.761 176.094 0.323 0.000 1.056 74 V CA 1.007 63.459 62.300 0.253 0.000 1.075 74 V CB -0.006 31.948 31.823 0.219 0.000 0.746 74 V HN 0.510 nan 8.190 nan 0.000 0.479 75 K N 1.060 121.589 120.400 0.215 0.000 2.267 75 K HA 0.356 4.676 4.320 -0.000 0.000 0.236 75 K C 0.008 176.705 176.600 0.161 0.000 1.030 75 K CA -0.614 55.807 56.287 0.223 0.000 0.930 75 K CB 0.603 33.205 32.500 0.170 0.000 1.182 75 K HN 0.371 nan 8.250 nan 0.000 0.474 76 E N 2.222 122.527 120.200 0.175 0.000 2.366 76 E HA 0.182 4.532 4.350 -0.000 0.000 0.266 76 E C -2.309 174.394 176.600 0.172 0.000 1.051 76 E CA -1.724 54.767 56.400 0.151 0.000 0.884 76 E CB -0.095 29.703 29.700 0.163 0.000 1.006 76 E HN 0.153 nan 8.360 nan 0.000 0.417 77 P HA 0.062 nan 4.420 nan 0.000 0.264 77 P C 0.136 177.554 177.300 0.196 0.000 1.193 77 P CA 0.206 63.445 63.100 0.232 0.000 0.763 77 P CB 0.274 32.145 31.700 0.286 0.000 0.810 78 I N -0.134 120.450 120.570 0.024 0.000 3.502 78 I HA 0.556 4.726 4.170 -0.000 0.000 0.302 78 I C 1.611 177.345 176.117 -0.638 0.000 1.170 78 I CA -1.036 60.176 61.300 -0.146 0.000 0.953 78 I CB 0.265 38.203 38.000 -0.103 0.000 1.475 78 I HN 0.203 nan 8.210 nan 0.000 0.657 79 A N 1.699 124.051 122.820 -0.780 0.000 1.873 79 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 79 A C 2.215 179.359 177.584 -0.734 0.000 1.193 79 A CA 2.364 53.726 52.037 -1.125 0.000 0.629 79 A CB -1.437 17.262 19.000 -0.502 0.000 0.826 79 A HN 1.015 nan 8.150 nan 0.000 0.447 80 A N -1.090 121.488 122.820 -0.404 0.000 2.248 80 A HA -0.017 4.303 4.320 -0.000 0.000 0.210 80 A C 1.661 179.084 177.584 -0.268 0.000 1.174 80 A CA 1.418 53.297 52.037 -0.262 0.000 0.750 80 A CB -0.390 18.508 19.000 -0.170 0.000 0.780 80 A HN 0.689 nan 8.150 nan 0.000 0.478 81 E N -1.992 118.004 120.200 -0.340 0.000 2.465 81 E HA 0.034 4.384 4.350 -0.000 0.000 0.209 81 E C 0.813 177.219 176.600 -0.322 0.000 0.951 81 E CA -0.133 56.045 56.400 -0.371 0.000 0.997 81 E CB 0.031 29.555 29.700 -0.294 0.000 1.025 81 E HN 0.638 nan 8.360 nan 0.000 0.500 82 Y N 0.627 120.781 120.300 -0.243 0.000 2.298 82 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 82 Y C 2.398 178.170 175.900 -0.212 0.000 1.164 82 Y CA 1.289 59.271 58.100 -0.196 0.000 1.229 82 Y CB -1.117 37.275 38.460 -0.115 0.000 0.977 82 Y HN 0.087 nan 8.280 nan 0.000 0.538 83 G N -0.552 108.204 108.800 -0.074 0.000 2.650 83 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.214 83 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.214 83 G C 1.711 176.508 174.900 -0.171 0.000 1.136 83 G CA 0.063 45.102 45.100 -0.100 0.000 0.789 83 G HN 0.343 nan 8.290 nan 0.000 0.536 84 R N -0.636 119.653 120.500 -0.352 0.000 2.290 84 R HA 0.253 4.593 4.340 -0.000 0.000 0.197 84 R C 0.222 176.370 176.300 -0.253 0.000 0.913 84 R CA -0.344 55.489 56.100 -0.445 0.000 1.040 84 R CB 0.074 29.727 30.300 -1.077 0.000 0.992 84 R HN 0.256 nan 8.270 nan 0.000 0.500 85 L N 2.622 123.710 121.223 -0.224 0.000 2.513 85 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 85 L C 0.186 177.098 176.870 0.071 0.000 1.187 85 L CA 0.542 55.398 54.840 0.028 0.000 0.895 85 L CB 0.161 42.224 42.059 0.006 0.000 1.147 85 L HN -0.037 nan 8.230 nan 0.000 0.483 86 R N 1.017 121.598 120.500 0.135 0.000 2.670 86 R HA 0.336 4.676 4.340 -0.000 0.000 0.289 86 R C -0.647 175.707 176.300 0.091 0.000 0.965 86 R CA -1.150 55.017 56.100 0.111 0.000 0.899 86 R CB 1.630 32.007 30.300 0.128 0.000 1.173 86 R HN 0.495 nan 8.270 nan 0.000 0.456 87 H N 0.503 119.572 119.070 -0.002 0.000 2.972 87 H HA 0.142 4.698 4.556 -0.000 0.000 0.343 87 H C 1.224 176.553 175.328 0.002 0.000 1.054 87 H CA 2.085 58.117 56.048 -0.027 0.000 1.412 87 H CB 0.633 30.372 29.762 -0.038 0.000 1.385 87 H HN 0.841 nan 8.280 nan 0.000 0.600 88 G N 2.971 111.428 108.800 -0.572 0.000 2.162 88 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 88 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 88 G C 0.228 175.076 174.900 -0.085 0.000 0.976 88 G CA 0.425 45.334 45.100 -0.319 0.000 0.655 88 G HN 0.864 nan 8.290 nan 0.000 0.533 89 Q N -0.312 119.452 119.800 -0.061 0.000 2.274 89 Q HA 0.693 5.033 4.340 -0.000 0.000 0.260 89 Q C -0.103 175.872 176.000 -0.042 0.000 0.974 89 Q CA -1.063 54.733 55.803 -0.012 0.000 0.876 89 Q CB 0.925 29.686 28.738 0.038 0.000 1.297 89 Q HN 0.367 nan 8.270 nan 0.000 0.446 90 I N 4.039 124.588 120.570 -0.034 0.000 2.304 90 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 90 I C -0.615 175.469 176.117 -0.055 0.000 1.018 90 I CA -0.646 60.615 61.300 -0.064 0.000 1.260 90 I CB 0.972 38.953 38.000 -0.032 0.000 1.390 90 I HN 0.454 nan 8.210 nan 0.000 0.475 91 L N 8.074 129.266 121.223 -0.052 0.000 2.275 91 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 91 L C -1.290 175.584 176.870 0.007 0.000 1.046 91 L CA 0.011 54.829 54.840 -0.037 0.000 0.805 91 L CB 0.884 42.945 42.059 0.004 0.000 1.193 91 L HN 0.378 nan 8.230 nan 0.000 0.426 92 F N 5.181 124.989 119.950 -0.237 0.000 2.513 92 F HA 0.688 5.216 4.527 0.000 0.000 0.358 92 F C -0.326 175.069 175.800 -0.675 0.000 1.118 92 F CA -0.216 57.585 58.000 -0.330 0.000 1.037 92 F CB 1.049 39.969 39.000 -0.134 0.000 1.276 92 F HN 0.638 nan 8.300 nan 0.000 0.446 93 T N 4.255 118.192 114.554 -1.028 0.000 2.718 93 T HA 0.462 4.812 4.350 -0.000 0.000 0.306 93 T C -1.239 172.770 174.700 -1.152 0.000 1.485 93 T CA -0.465 60.836 62.100 -1.332 0.000 0.997 93 T CB 0.442 69.037 68.868 -0.455 0.000 1.504 93 T HN 0.089 nan 8.240 nan 0.000 0.497 94 F N 2.191 121.823 119.950 -0.529 0.000 2.538 94 F HA 0.364 4.891 4.527 0.000 0.000 0.371 94 F C 1.285 176.883 175.800 -0.337 0.000 1.087 94 F CA 0.087 57.896 58.000 -0.318 0.000 1.250 94 F CB 0.582 39.538 39.000 -0.073 0.000 1.110 94 F HN 0.366 nan 8.300 nan 0.000 0.570 95 L N 1.594 122.655 121.223 -0.271 0.000 2.663 95 L HA 0.087 4.427 4.340 -0.000 0.000 0.218 95 L C 0.322 177.152 176.870 -0.068 0.000 1.043 95 L CA -0.095 54.664 54.840 -0.135 0.000 0.876 95 L CB -0.083 41.919 42.059 -0.094 0.000 1.263 95 L HN 0.599 nan 8.230 nan 0.000 0.486 96 H N 0.741 119.867 119.070 0.094 0.000 2.692 96 H HA -0.162 4.394 4.556 0.000 0.000 0.316 96 H C 1.312 176.665 175.328 0.042 0.000 1.176 96 H CA 0.607 56.693 56.048 0.064 0.000 1.142 96 H CB -1.854 27.938 29.762 0.049 0.000 1.475 96 H HN 0.324 nan 8.280 nan 0.000 0.423 97 L N -0.495 120.778 121.223 0.084 0.000 2.079 97 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 97 L C 2.756 179.658 176.870 0.054 0.000 1.081 97 L CA 1.478 56.351 54.840 0.055 0.000 0.752 97 L CB -0.413 41.661 42.059 0.024 0.000 0.896 97 L HN 0.500 nan 8.230 nan 0.000 0.433 98 A N 0.129 122.984 122.820 0.058 0.000 2.076 98 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 98 A C 2.315 179.924 177.584 0.042 0.000 1.160 98 A CA 1.727 53.790 52.037 0.043 0.000 0.653 98 A CB -0.449 18.575 19.000 0.040 0.000 0.801 98 A HN 0.431 nan 8.150 nan 0.000 0.455 99 A N -1.820 121.036 122.820 0.060 0.000 2.275 99 A HA 0.458 4.778 4.320 -0.000 0.000 0.212 99 A C 0.971 178.582 177.584 0.044 0.000 1.201 99 A CA 0.849 52.913 52.037 0.046 0.000 0.843 99 A CB -0.070 18.956 19.000 0.043 0.000 0.873 99 A HN 0.535 nan 8.150 nan 0.000 0.492 100 S N -1.019 114.711 115.700 0.050 0.000 2.673 100 S HA 0.405 4.875 4.470 -0.000 0.000 0.256 100 S C 0.466 175.082 174.600 0.026 0.000 1.141 100 S CA -0.590 57.638 58.200 0.046 0.000 1.109 100 S CB 0.843 64.086 63.200 0.073 0.000 1.101 100 S HN 0.408 nan 8.310 nan 0.000 0.471 101 R N 4.108 124.618 120.500 0.016 0.000 2.092 101 R HA 0.127 4.467 4.340 -0.000 0.000 0.231 101 R C 2.054 178.340 176.300 -0.023 0.000 1.119 101 R CA 2.340 58.439 56.100 -0.002 0.000 0.970 101 R CB -0.598 29.703 30.300 0.001 0.000 0.864 101 R HN 0.660 nan 8.270 nan 0.000 0.440 102 A N -0.331 122.489 122.820 -0.001 0.000 1.930 102 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 102 A C 2.548 180.041 177.584 -0.152 0.000 1.175 102 A CA 1.447 53.477 52.037 -0.013 0.000 0.627 102 A CB -1.262 17.804 19.000 0.109 0.000 0.815 102 A HN 0.589 nan 8.150 nan 0.000 0.443 103 C N -0.975 118.293 119.300 -0.053 0.000 2.453 103 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 103 C C 2.988 177.869 174.990 -0.182 0.000 1.262 103 C CA 1.957 60.904 59.018 -0.118 0.000 1.718 103 C CB -1.420 26.358 27.740 0.063 0.000 2.031 103 C HN 0.614 nan 8.230 nan 0.000 0.480 104 T N 0.682 115.179 114.554 -0.097 0.000 2.652 104 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 104 T C 1.317 175.945 174.700 -0.121 0.000 1.039 104 T CA 2.079 64.131 62.100 -0.081 0.000 1.153 104 T CB -0.501 68.346 68.868 -0.035 0.000 0.863 104 T HN 0.552 nan 8.240 nan 0.000 0.428 105 D N 1.233 121.550 120.400 -0.138 0.000 2.123 105 D HA -0.046 4.594 4.640 -0.000 0.000 0.196 105 D C 2.324 178.501 176.300 -0.205 0.000 0.992 105 D CA 1.300 55.216 54.000 -0.140 0.000 0.833 105 D CB -0.498 40.232 40.800 -0.117 0.000 0.954 105 D HN 0.418 nan 8.370 nan 0.000 0.455 106 A N 0.466 123.064 122.820 -0.371 0.000 1.898 106 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 106 A C 2.413 179.840 177.584 -0.261 0.000 1.181 106 A CA 0.876 52.635 52.037 -0.464 0.000 0.620 106 A CB -0.739 17.570 19.000 -1.153 0.000 0.819 106 A HN 0.200 nan 8.150 nan 0.000 0.442 107 L N -0.632 120.464 121.223 -0.211 0.000 2.017 107 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 107 L C 2.608 179.424 176.870 -0.090 0.000 1.073 107 L CA 1.200 55.974 54.840 -0.110 0.000 0.745 107 L CB -0.639 41.372 42.059 -0.080 0.000 0.894 107 L HN 0.365 nan 8.230 nan 0.000 0.432 108 L N -0.502 120.665 121.223 -0.093 0.000 2.017 108 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 108 L C 2.202 179.031 176.870 -0.068 0.000 1.073 108 L CA 1.169 55.965 54.840 -0.073 0.000 0.745 108 L CB -0.652 41.370 42.059 -0.061 0.000 0.894 108 L HN 0.294 nan 8.230 nan 0.000 0.432 109 D N -0.627 119.725 120.400 -0.080 0.000 2.219 109 D HA -0.123 4.517 4.640 -0.000 0.000 0.205 109 D C 2.355 178.623 176.300 -0.052 0.000 0.970 109 D CA 1.519 55.479 54.000 -0.066 0.000 0.851 109 D CB 0.049 40.804 40.800 -0.075 0.000 0.943 109 D HN 0.349 nan 8.370 nan 0.000 0.488 110 S N -0.631 115.038 115.700 -0.051 0.000 2.489 110 S HA 0.128 4.598 4.470 -0.000 0.000 0.228 110 S C 1.834 176.443 174.600 0.015 0.000 0.995 110 S CA 1.004 59.193 58.200 -0.020 0.000 0.934 110 S CB 0.125 63.314 63.200 -0.018 0.000 0.771 110 S HN 0.273 nan 8.310 nan 0.000 0.522 111 G N 0.603 109.399 108.800 -0.007 0.000 2.148 111 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 111 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 111 G C 0.204 175.072 174.900 -0.052 0.000 0.981 111 G CA 0.544 45.654 45.100 0.017 0.000 0.670 111 G HN 0.797 nan 8.290 nan 0.000 0.528 112 T N 0.598 115.115 114.554 -0.062 0.000 2.860 112 T HA 0.486 4.836 4.350 -0.000 0.000 0.299 112 T C 0.786 175.393 174.700 -0.156 0.000 1.045 112 T CA 1.053 63.098 62.100 -0.092 0.000 1.071 112 T CB 0.372 69.230 68.868 -0.016 0.000 0.985 112 T HN 0.270 nan 8.240 nan 0.000 0.537 113 T N 3.716 118.160 114.554 -0.183 0.000 2.811 113 T HA 0.449 4.799 4.350 -0.000 0.000 0.309 113 T C -0.089 174.480 174.700 -0.218 0.000 1.005 113 T CA -0.715 61.224 62.100 -0.267 0.000 0.955 113 T CB 0.152 68.718 68.868 -0.504 0.000 0.970 113 T HN 0.641 nan 8.240 nan 0.000 0.496 114 S N 3.359 118.958 115.700 -0.168 0.000 2.501 114 S HA 0.801 5.271 4.470 -0.000 0.000 0.301 114 S C -0.486 174.049 174.600 -0.108 0.000 1.096 114 S CA -0.940 57.195 58.200 -0.109 0.000 1.063 114 S CB 0.997 64.159 63.200 -0.063 0.000 1.042 114 S HN 0.567 nan 8.310 nan 0.000 0.494 115 I N 1.772 122.309 120.570 -0.055 0.000 2.466 115 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 115 I C -0.064 176.083 176.117 0.050 0.000 1.026 115 I CA -0.971 60.327 61.300 -0.002 0.000 1.078 115 I CB 1.976 39.944 38.000 -0.052 0.000 1.249 115 I HN 0.891 nan 8.210 nan 0.000 0.429 116 A N 5.621 128.439 122.820 -0.003 0.000 2.289 116 A HA 0.410 4.730 4.320 -0.000 0.000 0.298 116 A C 0.500 178.045 177.584 -0.065 0.000 1.208 116 A CA -0.201 51.776 52.037 -0.100 0.000 0.845 116 A CB 0.082 19.038 19.000 -0.073 0.000 1.125 116 A HN 0.839 nan 8.150 nan 0.000 0.517 117 Y N 1.104 121.193 120.300 -0.352 0.000 2.151 117 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 117 Y C 2.569 178.317 175.900 -0.253 0.000 1.166 117 Y CA 1.346 59.119 58.100 -0.545 0.000 1.163 117 Y CB 0.141 37.813 38.460 -1.313 0.000 0.974 117 Y HN 0.845 nan 8.280 nan 0.000 0.511 118 E N 0.565 120.816 120.200 0.084 0.000 2.478 118 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 118 E C 1.183 177.850 176.600 0.111 0.000 1.046 118 E CA 1.549 58.080 56.400 0.219 0.000 0.870 118 E CB -0.530 29.366 29.700 0.326 0.000 0.818 118 E HN 0.533 nan 8.360 nan 0.000 0.527 119 T N -1.989 112.601 114.554 0.059 0.000 3.044 119 T HA 0.258 4.608 4.350 -0.000 0.000 0.260 119 T C 0.697 175.418 174.700 0.034 0.000 1.019 119 T CA -0.370 61.758 62.100 0.047 0.000 0.921 119 T CB 0.103 68.994 68.868 0.039 0.000 1.053 119 T HN -0.069 nan 8.240 nan 0.000 0.533 120 V N 2.538 122.460 119.914 0.014 0.000 2.493 120 V HA 0.240 4.360 4.120 -0.000 0.000 0.292 120 V C 0.002 176.091 176.094 -0.008 0.000 1.016 120 V CA 0.331 62.612 62.300 -0.032 0.000 1.097 120 V CB 0.367 32.085 31.823 -0.175 0.000 0.947 120 V HN 0.613 nan 8.190 nan 0.000 0.479 121 Q N 3.803 123.619 119.800 0.027 0.000 2.275 121 Q HA 0.397 4.737 4.340 -0.000 0.000 0.258 121 Q C -0.266 175.774 176.000 0.066 0.000 0.960 121 Q CA -0.587 55.245 55.803 0.048 0.000 0.801 121 Q CB 1.973 30.738 28.738 0.046 0.000 1.302 121 Q HN 0.875 nan 8.270 nan 0.000 0.433 122 T N -0.200 114.399 114.554 0.075 0.000 2.816 122 T HA 0.500 4.850 4.350 -0.000 0.000 0.282 122 T C 1.253 175.989 174.700 0.060 0.000 0.993 122 T CA 0.023 62.172 62.100 0.081 0.000 0.994 122 T CB 1.191 70.113 68.868 0.090 0.000 1.025 122 T HN 0.641 nan 8.240 nan 0.000 0.529 123 A N 0.951 123.804 122.820 0.054 0.000 2.019 123 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 123 A C 1.907 179.513 177.584 0.037 0.000 1.164 123 A CA 1.536 53.599 52.037 0.043 0.000 0.644 123 A CB -0.983 18.039 19.000 0.037 0.000 0.805 123 A HN 0.963 nan 8.150 nan 0.000 0.449 124 D N -1.975 118.447 120.400 0.037 0.000 2.363 124 D HA 0.205 4.845 4.640 -0.000 0.000 0.220 124 D C 1.238 177.558 176.300 0.033 0.000 0.994 124 D CA 1.124 55.143 54.000 0.032 0.000 0.890 124 D CB -0.579 40.239 40.800 0.029 0.000 0.906 124 D HN 0.809 nan 8.370 nan 0.000 0.530 125 G N -0.399 108.424 108.800 0.038 0.000 2.194 125 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.236 125 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.236 125 G C 0.527 175.452 174.900 0.042 0.000 0.987 125 G CA 0.211 45.333 45.100 0.038 0.000 0.635 125 G HN 0.811 nan 8.290 nan 0.000 0.520 126 A N -0.005 122.841 122.820 0.044 0.000 2.425 126 A HA 0.694 5.014 4.320 -0.000 0.000 0.242 126 A C 0.448 178.065 177.584 0.055 0.000 1.077 126 A CA 0.308 52.374 52.037 0.048 0.000 0.781 126 A CB 0.305 19.333 19.000 0.047 0.000 1.020 126 A HN 0.952 nan 8.150 nan 0.000 0.494 127 L N 3.114 124.372 121.223 0.058 0.000 2.387 127 L HA 0.301 4.641 4.340 -0.000 0.000 0.259 127 L C -1.521 175.384 176.870 0.060 0.000 1.050 127 L CA -1.406 53.469 54.840 0.059 0.000 0.922 127 L CB 1.628 43.731 42.059 0.075 0.000 1.280 127 L HN 0.612 nan 8.230 nan 0.000 0.449 128 P HA -0.086 nan 4.420 nan 0.000 0.223 128 P C 1.307 178.628 177.300 0.034 0.000 1.151 128 P CA 0.959 64.097 63.100 0.065 0.000 0.787 128 P CB 0.587 32.359 31.700 0.120 0.000 0.788 129 L N -1.508 119.697 121.223 -0.031 0.000 2.249 129 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 129 L C 2.513 179.430 176.870 0.078 0.000 1.090 129 L CA 0.372 55.146 54.840 -0.111 0.000 0.802 129 L CB -0.832 41.023 42.059 -0.341 0.000 0.947 129 L HN -0.046 nan 8.230 nan 0.000 0.453 130 L N 0.748 122.085 121.223 0.189 0.000 2.093 130 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 130 L C 2.689 179.666 176.870 0.178 0.000 1.085 130 L CA 1.763 56.789 54.840 0.309 0.000 0.755 130 L CB -0.648 41.568 42.059 0.261 0.000 0.904 130 L HN 0.137 nan 8.230 nan 0.000 0.435 131 A N 0.924 123.817 122.820 0.121 0.000 1.896 131 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 131 A C 0.008 177.650 177.584 0.096 0.000 1.206 131 A CA 2.425 54.520 52.037 0.096 0.000 0.647 131 A CB -2.358 16.690 19.000 0.080 0.000 0.828 131 A HN 0.510 nan 8.150 nan 0.000 0.455 132 P HA -0.132 nan 4.420 nan 0.000 0.220 132 P C 1.423 178.777 177.300 0.090 0.000 1.148 132 P CA 1.143 64.296 63.100 0.090 0.000 0.803 132 P CB -0.206 31.542 31.700 0.080 0.000 0.782 133 M N -0.434 119.226 119.600 0.100 0.000 2.236 133 M HA -0.009 4.471 4.480 -0.000 0.000 0.266 133 M C 2.154 178.468 176.300 0.024 0.000 1.070 133 M CA 1.303 56.633 55.300 0.049 0.000 1.137 133 M CB -1.845 30.736 32.600 -0.030 0.000 1.378 133 M HN -0.103 nan 8.290 nan 0.000 0.426 134 S N 0.655 116.378 115.700 0.039 0.000 2.382 134 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 134 S C 1.796 176.429 174.600 0.055 0.000 1.027 134 S CA 1.127 59.350 58.200 0.038 0.000 0.991 134 S CB -0.215 63.019 63.200 0.057 0.000 0.823 134 S HN 0.514 nan 8.310 nan 0.000 0.469 135 E N 0.665 120.911 120.200 0.076 0.000 2.031 135 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 135 E C 2.165 178.800 176.600 0.060 0.000 0.994 135 E CA 1.362 57.813 56.400 0.085 0.000 0.800 135 E CB -0.318 29.440 29.700 0.098 0.000 0.752 135 E HN 0.269 nan 8.360 nan 0.000 0.447 136 V N 1.575 121.523 119.914 0.057 0.000 2.255 136 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 136 V C 2.382 178.501 176.094 0.041 0.000 1.051 136 V CA 2.003 64.334 62.300 0.052 0.000 1.018 136 V CB -0.841 31.020 31.823 0.062 0.000 0.641 136 V HN 0.341 nan 8.190 nan 0.000 0.445 137 A N 0.406 123.245 122.820 0.031 0.000 1.933 137 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 137 A C 2.406 179.993 177.584 0.006 0.000 1.175 137 A CA 1.991 54.040 52.037 0.020 0.000 0.628 137 A CB -1.212 17.784 19.000 -0.007 0.000 0.814 137 A HN 0.544 nan 8.150 nan 0.000 0.444 138 G N -0.544 108.260 108.800 0.006 0.000 2.404 138 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 138 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 138 G C 1.763 176.648 174.900 -0.025 0.000 1.174 138 G CA 0.830 45.924 45.100 -0.010 0.000 0.780 138 G HN 0.564 nan 8.290 nan 0.000 0.537 139 R N -0.169 120.324 120.500 -0.012 0.000 2.083 139 R HA 0.048 4.388 4.340 -0.000 0.000 0.237 139 R C 2.641 178.932 176.300 -0.015 0.000 1.137 139 R CA 1.002 57.092 56.100 -0.018 0.000 0.951 139 R CB -0.565 29.734 30.300 -0.001 0.000 0.851 139 R HN 0.313 nan 8.270 nan 0.000 0.434 140 L N 0.292 121.515 121.223 0.001 0.000 2.083 140 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 140 L C 2.720 179.566 176.870 -0.040 0.000 1.083 140 L CA 1.183 56.026 54.840 0.005 0.000 0.752 140 L CB -0.614 41.479 42.059 0.056 0.000 0.899 140 L HN 0.273 nan 8.230 nan 0.000 0.433 141 A N 0.055 122.841 122.820 -0.055 0.000 1.908 141 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 141 A C 2.528 180.053 177.584 -0.098 0.000 1.181 141 A CA 1.906 53.881 52.037 -0.104 0.000 0.627 141 A CB -0.694 18.260 19.000 -0.077 0.000 0.818 141 A HN 0.429 nan 8.150 nan 0.000 0.445 142 A N 0.227 123.007 122.820 -0.066 0.000 1.877 142 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 142 A C 2.240 179.802 177.584 -0.037 0.000 1.186 142 A CA 1.845 53.849 52.037 -0.055 0.000 0.620 142 A CB -0.693 18.273 19.000 -0.056 0.000 0.822 142 A HN 0.807 nan 8.150 nan 0.000 0.443 143 Q N 0.216 119.998 119.800 -0.029 0.000 2.123 143 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 143 Q C 1.817 177.826 176.000 0.015 0.000 0.966 143 Q CA 2.087 57.888 55.803 -0.003 0.000 0.845 143 Q CB -0.870 27.865 28.738 -0.005 0.000 0.907 143 Q HN 0.673 nan 8.270 nan 0.000 0.439 144 V N -1.124 118.767 119.914 -0.038 0.000 2.548 144 V HA 0.058 4.178 4.120 -0.000 0.000 0.249 144 V C 2.211 178.335 176.094 0.049 0.000 1.055 144 V CA 1.658 63.941 62.300 -0.028 0.000 1.065 144 V CB -1.218 30.432 31.823 -0.289 0.000 0.681 144 V HN 0.386 nan 8.190 nan 0.000 0.462 145 G N 0.052 108.822 108.800 -0.050 0.000 2.402 145 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 145 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 145 G C 1.742 176.667 174.900 0.042 0.000 1.162 145 G CA 1.178 46.270 45.100 -0.013 0.000 0.777 145 G HN 0.870 nan 8.290 nan 0.000 0.539 146 A N 0.014 122.854 122.820 0.033 0.000 1.883 146 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 146 A C 2.216 179.824 177.584 0.041 0.000 1.186 146 A CA 1.698 53.752 52.037 0.029 0.000 0.624 146 A CB -0.751 18.265 19.000 0.027 0.000 0.822 146 A HN 0.442 nan 8.150 nan 0.000 0.444 147 Y N -0.120 120.146 120.300 -0.057 0.000 2.181 147 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 147 Y C 2.546 178.334 175.900 -0.186 0.000 1.146 147 Y CA 2.274 60.296 58.100 -0.129 0.000 1.164 147 Y CB -0.149 38.204 38.460 -0.179 0.000 0.982 147 Y HN 0.484 nan 8.280 nan 0.000 0.515 148 H N -0.649 118.498 119.070 0.129 0.000 2.547 148 H HA 0.000 4.556 4.556 -0.000 0.000 0.272 148 H C 2.085 177.412 175.328 -0.002 0.000 0.989 148 H CA 1.000 57.093 56.048 0.075 0.000 1.214 148 H CB 0.027 29.861 29.762 0.121 0.000 1.389 148 H HN 0.396 nan 8.280 nan 0.000 0.577 149 L N 0.470 121.722 121.223 0.048 0.000 2.465 149 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 149 L C 0.900 177.742 176.870 -0.047 0.000 1.145 149 L CA 0.207 55.048 54.840 0.001 0.000 0.834 149 L CB -0.078 41.976 42.059 -0.009 0.000 0.944 149 L HN 0.141 nan 8.230 nan 0.000 0.451 150 M N -0.604 118.926 119.600 -0.115 0.000 2.245 150 M HA -0.028 4.452 4.480 -0.000 0.000 0.344 150 M C 1.360 177.600 176.300 -0.100 0.000 1.170 150 M CA 0.083 55.293 55.300 -0.151 0.000 1.135 150 M CB 0.965 33.389 32.600 -0.292 0.000 1.574 150 M HN -0.088 nan 8.290 nan 0.000 0.452 151 R N 1.629 122.085 120.500 -0.075 0.000 2.152 151 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 151 R C 1.900 178.174 176.300 -0.042 0.000 1.117 151 R CA 2.258 58.332 56.100 -0.043 0.000 0.981 151 R CB -0.756 29.523 30.300 -0.035 0.000 0.870 151 R HN 0.881 nan 8.270 nan 0.000 0.451 152 T N -2.096 112.415 114.554 -0.072 0.000 3.051 152 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 152 T C 1.070 175.743 174.700 -0.046 0.000 1.127 152 T CA 0.636 62.699 62.100 -0.062 0.000 1.107 152 T CB -0.061 68.754 68.868 -0.089 0.000 0.898 152 T HN 0.127 nan 8.240 nan 0.000 0.517 153 Q N 0.407 120.173 119.800 -0.057 0.000 2.220 153 Q HA 0.361 4.701 4.340 -0.000 0.000 0.205 153 Q C 1.655 177.706 176.000 0.084 0.000 0.865 153 Q CA 0.524 56.338 55.803 0.019 0.000 0.960 153 Q CB 0.449 29.167 28.738 -0.033 0.000 1.097 153 Q HN 0.742 nan 8.270 nan 0.000 0.493 154 G N 0.059 108.886 108.800 0.045 0.000 2.176 154 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.253 154 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.253 154 G C 0.582 175.509 174.900 0.044 0.000 0.979 154 G CA 0.006 45.137 45.100 0.051 0.000 0.641 154 G HN 0.586 nan 8.290 nan 0.000 0.530 155 G N -0.958 107.865 108.800 0.039 0.000 2.653 155 G HA2 0.450 4.410 3.960 -0.000 0.000 0.265 155 G HA3 0.450 4.410 3.960 -0.000 0.000 0.265 155 G C 0.872 175.776 174.900 0.007 0.000 1.237 155 G CA 0.496 45.614 45.100 0.030 0.000 0.946 155 G HN 0.485 nan 8.290 nan 0.000 0.522 156 R N -0.640 119.861 120.500 0.002 0.000 2.159 156 R HA 0.015 4.355 4.340 -0.000 0.000 0.237 156 R C 1.663 177.953 176.300 -0.016 0.000 1.131 156 R CA 1.495 57.590 56.100 -0.007 0.000 0.982 156 R CB -0.372 29.922 30.300 -0.010 0.000 0.868 156 R HN 1.256 nan 8.270 nan 0.000 0.453 157 G N -0.480 108.305 108.800 -0.024 0.000 2.255 157 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.239 157 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.239 157 G C -0.593 174.288 174.900 -0.032 0.000 1.083 157 G CA -0.004 45.077 45.100 -0.033 0.000 0.826 157 G HN 0.193 nan 8.290 nan 0.000 0.493 158 V N 0.666 120.561 119.914 -0.032 0.000 2.495 158 V HA 0.683 4.803 4.120 -0.000 0.000 0.298 158 V C 0.512 176.586 176.094 -0.033 0.000 1.031 158 V CA -1.114 61.169 62.300 -0.029 0.000 0.871 158 V CB 1.785 33.593 31.823 -0.025 0.000 0.988 158 V HN 0.475 nan 8.190 nan 0.000 0.432 159 L N 5.503 126.708 121.223 -0.030 0.000 2.367 159 L HA 0.256 4.596 4.340 -0.000 0.000 0.275 159 L C 1.315 178.171 176.870 -0.024 0.000 1.129 159 L CA 0.450 55.273 54.840 -0.029 0.000 0.839 159 L CB 0.876 42.920 42.059 -0.025 0.000 1.133 159 L HN 0.623 nan 8.230 nan 0.000 0.453 160 M N 3.480 123.066 119.600 -0.022 0.000 2.151 160 M HA -0.173 4.307 4.480 -0.000 0.000 0.256 160 M C 1.563 177.852 176.300 -0.018 0.000 1.072 160 M CA 2.256 57.544 55.300 -0.020 0.000 1.090 160 M CB -1.562 31.028 32.600 -0.017 0.000 1.294 160 M HN 0.849 nan 8.290 nan 0.000 0.415 161 G N -1.402 107.389 108.800 -0.014 0.000 3.042 161 G HA2 0.386 4.346 3.960 -0.000 0.000 0.212 161 G HA3 0.386 4.346 3.960 -0.000 0.000 0.212 161 G C 0.898 175.793 174.900 -0.009 0.000 1.166 161 G CA 0.566 45.660 45.100 -0.010 0.000 0.767 161 G HN 0.808 nan 8.290 nan 0.000 0.546 162 G N -0.676 108.117 108.800 -0.012 0.000 2.591 162 G HA2 0.054 4.014 3.960 -0.000 0.000 0.278 162 G HA3 0.054 4.014 3.960 -0.000 0.000 0.278 162 G C 0.097 174.992 174.900 -0.009 0.000 1.293 162 G CA 1.004 46.097 45.100 -0.011 0.000 0.930 162 G HN 1.572 nan 8.290 nan 0.000 0.562 163 V N -4.590 115.320 119.914 -0.007 0.000 3.188 163 V HA 0.786 4.906 4.120 -0.000 0.000 0.305 163 V C -2.696 173.396 176.094 -0.003 0.000 1.232 163 V CA -1.823 60.474 62.300 -0.005 0.000 1.043 163 V CB 1.565 33.384 31.823 -0.006 0.000 1.068 163 V HN 0.813 nan 8.190 nan 0.000 0.439 164 P HA 0.305 nan 4.420 nan 0.000 0.258 164 P C 0.960 178.259 177.300 -0.002 0.000 1.172 164 P CA 2.173 65.273 63.100 -0.000 0.000 0.762 164 P CB 0.242 31.942 31.700 0.000 0.000 0.764 165 G N 1.477 110.276 108.800 -0.001 0.000 2.213 165 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 165 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 165 G C -0.089 174.809 174.900 -0.004 0.000 0.991 165 G CA -0.146 44.953 45.100 -0.002 0.000 0.629 165 G HN 0.547 nan 8.290 nan 0.000 0.517 166 V N 2.199 122.110 119.914 -0.005 0.000 2.531 166 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 166 V C 0.474 176.563 176.094 -0.008 0.000 1.034 166 V CA -0.627 61.668 62.300 -0.007 0.000 0.865 166 V CB 1.742 33.560 31.823 -0.009 0.000 0.995 166 V HN 0.585 nan 8.190 nan 0.000 0.424 167 E N 6.358 126.552 120.200 -0.010 0.000 2.502 167 E HA 0.149 4.499 4.350 -0.000 0.000 0.261 167 E C -2.354 174.237 176.600 -0.014 0.000 0.974 167 E CA -1.002 55.391 56.400 -0.012 0.000 0.936 167 E CB 0.349 30.039 29.700 -0.016 0.000 0.926 167 E HN 0.436 nan 8.360 nan 0.000 0.459 168 P HA 0.095 nan 4.420 nan 0.000 0.277 168 P C -0.686 176.602 177.300 -0.021 0.000 1.271 168 P CA -0.507 62.584 63.100 -0.015 0.000 0.795 168 P CB 0.567 32.261 31.700 -0.011 0.000 1.101 169 A N 0.547 123.353 122.820 -0.023 0.000 2.462 169 A HA 0.100 4.420 4.320 -0.000 0.000 0.243 169 A C 0.393 177.957 177.584 -0.032 0.000 1.076 169 A CA 0.011 52.032 52.037 -0.028 0.000 0.773 169 A CB -0.510 18.473 19.000 -0.028 0.000 1.010 169 A HN 0.547 nan 8.150 nan 0.000 0.493 170 D N 2.241 122.618 120.400 -0.038 0.000 2.347 170 D HA 0.394 5.034 4.640 -0.000 0.000 0.235 170 D C -0.966 175.306 176.300 -0.046 0.000 1.149 170 D CA 0.073 54.045 54.000 -0.047 0.000 0.850 170 D CB 0.956 41.725 40.800 -0.053 0.000 1.061 170 D HN 0.120 nan 8.370 nan 0.000 0.487 171 V N 4.277 124.164 119.914 -0.044 0.000 2.417 171 V HA 0.327 4.447 4.120 -0.000 0.000 0.291 171 V C 0.231 176.300 176.094 -0.041 0.000 1.024 171 V CA -0.844 61.429 62.300 -0.045 0.000 0.861 171 V CB 1.926 33.721 31.823 -0.046 0.000 0.985 171 V HN 0.329 nan 8.190 nan 0.000 0.436 172 V N 5.694 125.583 119.914 -0.041 0.000 2.384 172 V HA 0.476 4.596 4.120 -0.000 0.000 0.287 172 V C -0.278 175.805 176.094 -0.018 0.000 1.020 172 V CA -0.514 61.767 62.300 -0.031 0.000 0.850 172 V CB 1.981 33.781 31.823 -0.039 0.000 0.987 172 V HN 0.620 nan 8.190 nan 0.000 0.436 173 V N 6.606 126.514 119.914 -0.010 0.000 2.384 173 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 173 V C -0.134 175.969 176.094 0.015 0.000 1.020 173 V CA -0.444 61.856 62.300 0.001 0.000 0.850 173 V CB 1.729 33.544 31.823 -0.013 0.000 0.987 173 V HN 0.687 nan 8.190 nan 0.000 0.436 174 I N 4.564 125.152 120.570 0.031 0.000 2.291 174 I HA 0.723 4.893 4.170 -0.000 0.000 0.290 174 I C 0.733 176.861 176.117 0.019 0.000 1.050 174 I CA -0.076 61.242 61.300 0.030 0.000 1.245 174 I CB 1.041 39.078 38.000 0.061 0.000 1.405 174 I HN 0.863 nan 8.210 nan 0.000 0.478 175 G N 4.357 113.167 108.800 0.017 0.000 3.363 175 G HA2 0.147 4.107 3.960 -0.000 0.000 0.685 175 G HA3 0.147 4.107 3.960 -0.000 0.000 0.685 175 G C -0.303 174.623 174.900 0.044 0.000 1.199 175 G CA -0.350 44.763 45.100 0.023 0.000 0.946 175 G HN 0.877 nan 8.290 nan 0.000 0.558 176 A N 1.546 124.400 122.820 0.057 0.000 2.610 176 A HA 0.769 5.089 4.320 -0.000 0.000 0.286 176 A C 1.462 179.110 177.584 0.106 0.000 1.306 176 A CA 1.217 53.310 52.037 0.092 0.000 0.942 176 A CB -0.143 18.912 19.000 0.092 0.000 1.112 176 A HN 2.023 nan 8.150 nan 0.000 0.527 177 G N -0.876 107.977 108.800 0.088 0.000 2.582 177 G HA2 0.336 4.296 3.960 -0.000 0.000 0.232 177 G HA3 0.336 4.296 3.960 -0.000 0.000 0.232 177 G C 1.031 176.008 174.900 0.128 0.000 1.458 177 G CA 0.734 45.883 45.100 0.083 0.000 1.062 177 G HN 0.161 nan 8.290 nan 0.000 0.566 178 T N 1.007 115.626 114.554 0.108 0.000 2.652 178 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 178 T C 2.750 177.550 174.700 0.166 0.000 1.039 178 T CA 2.196 64.385 62.100 0.148 0.000 1.153 178 T CB -0.600 68.332 68.868 0.107 0.000 0.863 178 T HN 0.574 nan 8.240 nan 0.000 0.428 179 A N 1.396 124.275 122.820 0.097 0.000 1.877 179 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 179 A C 2.660 180.275 177.584 0.051 0.000 1.186 179 A CA 1.879 53.952 52.037 0.059 0.000 0.620 179 A CB -1.393 17.620 19.000 0.021 0.000 0.822 179 A HN 0.525 nan 8.150 nan 0.000 0.443 180 G N -1.680 107.160 108.800 0.066 0.000 2.402 180 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 180 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 180 G C 1.557 176.496 174.900 0.065 0.000 1.162 180 G CA 1.243 46.373 45.100 0.050 0.000 0.777 180 G HN 0.626 nan 8.290 nan 0.000 0.539 181 Y N 1.879 122.195 120.300 0.027 0.000 2.145 181 Y HA -0.111 4.439 4.550 0.000 0.000 0.286 181 Y C 2.572 178.501 175.900 0.049 0.000 1.145 181 Y CA 2.049 60.180 58.100 0.052 0.000 1.148 181 Y CB -0.327 38.187 38.460 0.088 0.000 0.981 181 Y HN 0.136 nan 8.280 nan 0.000 0.507 182 N N 0.471 119.084 118.700 -0.145 0.000 2.188 182 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 182 N C 1.985 177.388 175.510 -0.179 0.000 1.018 182 N CA 1.206 54.124 53.050 -0.221 0.000 0.858 182 N CB -0.390 38.090 38.487 -0.012 0.000 0.989 182 N HN 0.536 nan 8.380 nan 0.000 0.426 183 A N 1.508 124.262 122.820 -0.109 0.000 1.858 183 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 183 A C 2.440 179.939 177.584 -0.142 0.000 1.190 183 A CA 1.950 53.928 52.037 -0.098 0.000 0.617 183 A CB -0.922 18.041 19.000 -0.062 0.000 0.827 183 A HN 0.311 nan 8.150 nan 0.000 0.443 184 A N -0.108 122.609 122.820 -0.172 0.000 1.892 184 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 184 A C 2.277 179.651 177.584 -0.350 0.000 1.188 184 A CA 2.187 54.082 52.037 -0.237 0.000 0.631 184 A CB -0.612 18.251 19.000 -0.228 0.000 0.822 184 A HN 0.615 nan 8.150 nan 0.000 0.447 185 R N -0.546 119.698 120.500 -0.427 0.000 2.083 185 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 185 R C 1.841 178.035 176.300 -0.176 0.000 1.137 185 R CA 2.016 57.904 56.100 -0.353 0.000 0.951 185 R CB -0.325 29.779 30.300 -0.325 0.000 0.851 185 R HN 0.448 nan 8.270 nan 0.000 0.434 186 I N 1.064 121.546 120.570 -0.147 0.000 2.286 186 I HA -0.104 4.066 4.170 -0.000 0.000 0.245 186 I C 2.617 178.687 176.117 -0.079 0.000 1.104 186 I CA 1.325 62.575 61.300 -0.083 0.000 1.397 186 I CB -1.661 36.301 38.000 -0.063 0.000 1.072 186 I HN 0.299 nan 8.210 nan 0.000 0.417 187 A N 1.179 123.940 122.820 -0.099 0.000 1.908 187 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 187 A C 2.192 179.726 177.584 -0.083 0.000 1.181 187 A CA 2.415 54.403 52.037 -0.082 0.000 0.627 187 A CB -1.142 17.806 19.000 -0.086 0.000 0.818 187 A HN 0.503 nan 8.150 nan 0.000 0.445 188 N N -0.247 118.376 118.700 -0.128 0.000 2.166 188 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 188 N C 1.706 177.183 175.510 -0.054 0.000 1.019 188 N CA 1.795 54.775 53.050 -0.117 0.000 0.856 188 N CB -0.521 37.825 38.487 -0.236 0.000 0.993 188 N HN 0.311 nan 8.380 nan 0.000 0.426 189 G N -0.100 108.675 108.800 -0.041 0.000 2.448 189 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 189 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 189 G C 1.276 176.172 174.900 -0.006 0.000 1.127 189 G CA 0.518 45.616 45.100 -0.003 0.000 0.766 189 G HN 0.346 nan 8.290 nan 0.000 0.552 190 M N 0.264 119.853 119.600 -0.018 0.000 2.659 190 M HA 0.224 4.704 4.480 -0.000 0.000 0.243 190 M C 1.861 178.154 176.300 -0.012 0.000 1.111 190 M CA 0.773 56.065 55.300 -0.014 0.000 1.070 190 M CB 0.410 33.000 32.600 -0.017 0.000 1.525 190 M HN 0.352 nan 8.290 nan 0.000 0.517 191 G N 0.383 109.175 108.800 -0.013 0.000 2.176 191 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.232 191 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.232 191 G C 0.202 175.096 174.900 -0.010 0.000 0.986 191 G CA -0.059 45.037 45.100 -0.007 0.000 0.643 191 G HN 0.674 nan 8.290 nan 0.000 0.522 192 A N 0.155 122.963 122.820 -0.020 0.000 2.386 192 A HA 0.663 4.983 4.320 -0.000 0.000 0.248 192 A C 0.735 178.311 177.584 -0.013 0.000 1.082 192 A CA 1.029 53.053 52.037 -0.021 0.000 0.789 192 A CB 0.346 19.326 19.000 -0.032 0.000 1.025 192 A HN 0.780 nan 8.150 nan 0.000 0.490 193 T N 1.968 116.518 114.554 -0.007 0.000 2.723 193 T HA 0.432 4.782 4.350 -0.000 0.000 0.297 193 T C -0.215 174.489 174.700 0.007 0.000 0.925 193 T CA -0.069 62.041 62.100 0.015 0.000 1.030 193 T CB 0.025 68.884 68.868 -0.015 0.000 0.905 193 T HN 0.392 nan 8.240 nan 0.000 0.502 194 V N 4.463 124.404 119.914 0.045 0.000 2.398 194 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 194 V C 0.413 176.553 176.094 0.078 0.000 1.026 194 V CA -0.767 61.538 62.300 0.009 0.000 0.868 194 V CB 1.770 33.551 31.823 -0.070 0.000 0.982 194 V HN 0.862 nan 8.190 nan 0.000 0.443 195 T N 4.327 118.899 114.554 0.030 0.000 2.797 195 T HA 0.607 4.957 4.350 -0.000 0.000 0.279 195 T C -0.369 174.346 174.700 0.025 0.000 0.991 195 T CA -0.404 61.728 62.100 0.054 0.000 0.979 195 T CB 1.653 70.530 68.868 0.014 0.000 0.943 195 T HN 0.359 nan 8.240 nan 0.000 0.444 196 V N 4.561 124.499 119.914 0.039 0.000 2.459 196 V HA 0.537 4.657 4.120 -0.000 0.000 0.295 196 V C -0.601 175.518 176.094 0.041 0.000 1.029 196 V CA -0.879 61.439 62.300 0.030 0.000 0.874 196 V CB 1.382 33.224 31.823 0.032 0.000 0.985 196 V HN 0.656 nan 8.190 nan 0.000 0.438 197 L N 4.460 125.698 121.223 0.026 0.000 2.329 197 L HA 0.766 5.106 4.340 -0.000 0.000 0.279 197 L C -0.279 176.591 176.870 -0.000 0.000 1.014 197 L CA 0.176 55.023 54.840 0.011 0.000 0.814 197 L CB 1.692 43.745 42.059 -0.010 0.000 1.257 197 L HN 0.641 nan 8.230 nan 0.000 0.424 198 D N 0.536 120.925 120.400 -0.018 0.000 2.623 198 D HA 0.328 4.968 4.640 -0.000 0.000 0.241 198 D C 0.316 176.555 176.300 -0.102 0.000 1.241 198 D CA -0.425 53.557 54.000 -0.030 0.000 0.788 198 D CB 2.082 42.899 40.800 0.028 0.000 1.413 198 D HN 0.463 nan 8.370 nan 0.000 0.429 199 I N -0.909 119.597 120.570 -0.107 0.000 3.419 199 I HA 0.230 4.400 4.170 -0.000 0.000 0.286 199 I C 0.667 176.863 176.117 0.131 0.000 1.268 199 I CA -0.003 61.228 61.300 -0.115 0.000 1.414 199 I CB -0.004 37.935 38.000 -0.101 0.000 1.074 199 I HN -0.024 nan 8.210 nan 0.000 0.457 200 N N 2.523 121.281 118.700 0.096 0.000 2.469 200 N HA 0.272 5.012 4.740 -0.000 0.000 0.239 200 N C 0.742 176.329 175.510 0.127 0.000 1.053 200 N CA -0.084 53.031 53.050 0.108 0.000 0.937 200 N CB 0.878 39.405 38.487 0.068 0.000 1.163 200 N HN 0.311 nan 8.380 nan 0.000 0.509 201 I N 1.348 122.009 120.570 0.152 0.000 2.493 201 I HA -0.179 3.991 4.170 -0.000 0.000 0.254 201 I C 1.293 177.460 176.117 0.083 0.000 1.160 201 I CA 0.595 61.975 61.300 0.133 0.000 1.445 201 I CB 0.058 38.117 38.000 0.097 0.000 1.086 201 I HN 0.407 nan 8.210 nan 0.000 0.433 202 D N 1.383 121.823 120.400 0.065 0.000 2.178 202 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 202 D C 2.116 178.444 176.300 0.047 0.000 0.974 202 D CA 1.116 55.144 54.000 0.047 0.000 0.841 202 D CB -0.001 40.820 40.800 0.035 0.000 0.953 202 D HN 0.351 nan 8.370 nan 0.000 0.478 203 K N 0.324 120.757 120.400 0.055 0.000 2.097 203 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 203 K C 2.303 178.950 176.600 0.077 0.000 1.050 203 K CA 0.460 56.781 56.287 0.057 0.000 0.938 203 K CB 0.007 32.541 32.500 0.058 0.000 0.718 203 K HN 0.148 nan 8.250 nan 0.000 0.442 204 L N 0.447 121.722 121.223 0.087 0.000 2.056 204 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 204 L C 2.457 179.379 176.870 0.087 0.000 1.078 204 L CA 1.198 56.096 54.840 0.096 0.000 0.749 204 L CB -0.443 41.681 42.059 0.108 0.000 0.901 204 L HN 0.151 nan 8.230 nan 0.000 0.433 205 R N -0.020 120.522 120.500 0.070 0.000 2.096 205 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 205 R C 2.331 178.664 176.300 0.055 0.000 1.127 205 R CA 1.400 57.533 56.100 0.055 0.000 0.968 205 R CB -0.304 30.019 30.300 0.039 0.000 0.861 205 R HN 0.494 nan 8.270 nan 0.000 0.440 206 Q N 0.502 120.333 119.800 0.052 0.000 2.050 206 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 206 Q C 2.236 178.295 176.000 0.098 0.000 0.980 206 Q CA 1.300 57.127 55.803 0.040 0.000 0.840 206 Q CB -0.123 28.616 28.738 0.002 0.000 0.898 206 Q HN 0.326 nan 8.270 nan 0.000 0.424 207 L N 0.375 121.698 121.223 0.166 0.000 2.083 207 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 207 L C 2.018 179.059 176.870 0.285 0.000 1.083 207 L CA 1.261 56.283 54.840 0.305 0.000 0.752 207 L CB -0.269 41.937 42.059 0.244 0.000 0.899 207 L HN 0.286 nan 8.230 nan 0.000 0.433 208 D N -0.401 120.093 120.400 0.157 0.000 2.178 208 D HA -0.152 4.488 4.640 -0.000 0.000 0.202 208 D C 2.070 178.426 176.300 0.093 0.000 0.974 208 D CA 1.192 55.259 54.000 0.111 0.000 0.841 208 D CB 0.244 41.086 40.800 0.070 0.000 0.953 208 D HN 0.281 nan 8.370 nan 0.000 0.478 209 A N 0.196 123.059 122.820 0.071 0.000 1.855 209 A HA -0.069 4.251 4.320 -0.000 0.000 0.213 209 A C 2.143 179.721 177.584 -0.010 0.000 1.195 209 A CA 1.426 53.477 52.037 0.024 0.000 0.610 209 A CB -0.776 18.227 19.000 0.006 0.000 0.837 209 A HN 0.325 nan 8.150 nan 0.000 0.444 210 E N -1.243 118.937 120.200 -0.033 0.000 2.118 210 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 210 E C 0.645 176.975 176.600 -0.450 0.000 0.992 210 E CA 1.364 57.612 56.400 -0.253 0.000 0.804 210 E CB -0.150 29.372 29.700 -0.297 0.000 0.741 210 E HN 0.622 nan 8.360 nan 0.000 0.458 211 F N -1.197 118.775 119.950 0.037 0.000 2.654 211 F HA 0.265 4.792 4.527 -0.000 0.000 0.303 211 F C 0.356 176.149 175.800 -0.012 0.000 1.099 211 F CA -0.498 57.511 58.000 0.014 0.000 1.270 211 F CB 0.407 39.413 39.000 0.010 0.000 1.024 211 F HN -0.042 nan 8.300 nan 0.000 0.548 212 C N 1.932 121.291 119.300 0.098 0.000 4.114 212 C HA -0.095 4.365 4.460 -0.000 0.000 0.300 212 C C 1.818 176.831 174.990 0.038 0.000 1.423 212 C CA 0.573 59.621 59.018 0.050 0.000 2.034 212 C CB -1.969 25.788 27.740 0.029 0.000 1.299 212 C HN 1.107 nan 8.230 nan 0.000 0.727 213 G N -0.557 108.267 108.800 0.040 0.000 2.184 213 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.264 213 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.264 213 G C 0.912 175.716 174.900 -0.160 0.000 0.975 213 G CA 0.955 46.027 45.100 -0.047 0.000 0.642 213 G HN 0.779 nan 8.290 nan 0.000 0.536 214 R N -0.079 120.387 120.500 -0.056 0.000 2.092 214 R HA 0.177 4.517 4.340 -0.000 0.000 0.231 214 R C 1.087 177.253 176.300 -0.223 0.000 1.119 214 R CA 0.781 56.816 56.100 -0.109 0.000 0.970 214 R CB -0.140 30.177 30.300 0.028 0.000 0.864 214 R HN 0.488 nan 8.270 nan 0.000 0.440 215 I N 2.130 122.596 120.570 -0.174 0.000 2.322 215 I HA 0.075 4.245 4.170 -0.000 0.000 0.292 215 I C -0.440 175.582 176.117 -0.159 0.000 1.060 215 I CA -0.511 60.670 61.300 -0.198 0.000 1.309 215 I CB 0.981 38.774 38.000 -0.346 0.000 1.415 215 I HN 0.174 nan 8.210 nan 0.000 0.492 216 H N 3.537 122.596 119.070 -0.019 0.000 2.815 216 H HA 0.237 4.793 4.556 -0.000 0.000 0.350 216 H C 0.368 175.706 175.328 0.017 0.000 1.080 216 H CA 0.054 56.106 56.048 0.008 0.000 1.433 216 H CB 0.574 30.338 29.762 0.002 0.000 1.432 216 H HN 0.554 nan 8.280 nan 0.000 0.592 217 T N 1.642 116.277 114.554 0.134 0.000 2.861 217 T HA 0.686 5.036 4.350 -0.000 0.000 0.287 217 T C -0.334 174.436 174.700 0.117 0.000 1.003 217 T CA -1.321 60.844 62.100 0.108 0.000 0.977 217 T CB 1.722 70.648 68.868 0.095 0.000 0.996 217 T HN 0.416 nan 8.240 nan 0.000 0.448 218 R N 1.769 122.334 120.500 0.108 0.000 2.574 218 R HA 0.271 4.611 4.340 -0.000 0.000 0.288 218 R C -1.338 175.046 176.300 0.140 0.000 1.004 218 R CA -0.795 55.377 56.100 0.120 0.000 0.895 218 R CB 1.865 32.219 30.300 0.090 0.000 1.191 218 R HN 0.904 nan 8.270 nan 0.000 0.444 219 Y N 1.313 121.642 120.300 0.048 0.000 2.620 219 Y HA -0.028 4.522 4.550 -0.000 0.000 0.330 219 Y C 0.544 176.473 175.900 0.049 0.000 1.186 219 Y CA 0.787 58.913 58.100 0.044 0.000 1.467 219 Y CB 0.814 39.296 38.460 0.037 0.000 1.262 219 Y HN 0.499 nan 8.280 nan 0.000 0.550 220 S N 5.222 120.595 115.700 -0.545 0.000 2.400 220 S HA 0.347 4.817 4.470 -0.000 0.000 0.295 220 S C -0.688 173.658 174.600 -0.423 0.000 1.113 220 S CA -0.333 57.653 58.200 -0.357 0.000 1.064 220 S CB -0.717 62.336 63.200 -0.244 0.000 0.990 220 S HN 0.733 nan 8.310 nan 0.000 0.502 221 S N 3.738 119.345 115.700 -0.155 0.000 2.634 221 S HA 0.766 5.236 4.470 -0.000 0.000 0.296 221 S C 1.180 175.794 174.600 0.024 0.000 1.104 221 S CA -0.419 57.759 58.200 -0.036 0.000 0.920 221 S CB 1.292 64.549 63.200 0.095 0.000 1.111 221 S HN 0.703 nan 8.310 nan 0.000 0.493 222 A N 0.831 123.679 122.820 0.046 0.000 1.892 222 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 222 A C 1.843 179.473 177.584 0.076 0.000 1.188 222 A CA 1.996 54.063 52.037 0.051 0.000 0.631 222 A CB -1.607 17.426 19.000 0.055 0.000 0.822 222 A HN 1.013 nan 8.150 nan 0.000 0.447 223 Y N 0.177 120.474 120.300 -0.005 0.000 2.128 223 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 223 Y C 2.499 178.395 175.900 -0.006 0.000 1.154 223 Y CA 2.498 60.596 58.100 -0.004 0.000 1.149 223 Y CB -0.119 38.348 38.460 0.012 0.000 0.976 223 Y HN 0.436 nan 8.280 nan 0.000 0.505 224 E N 0.173 120.484 120.200 0.185 0.000 2.076 224 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 224 E C 2.178 178.782 176.600 0.007 0.000 0.979 224 E CA 1.157 57.617 56.400 0.100 0.000 0.807 224 E CB -0.573 29.203 29.700 0.126 0.000 0.761 224 E HN 0.580 nan 8.360 nan 0.000 0.454 225 L N 0.692 121.913 121.223 -0.002 0.000 2.046 225 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 225 L C 2.465 179.306 176.870 -0.049 0.000 1.077 225 L CA 2.106 56.932 54.840 -0.022 0.000 0.747 225 L CB -0.339 41.711 42.059 -0.014 0.000 0.896 225 L HN 0.293 nan 8.230 nan 0.000 0.432 226 E N -0.537 119.620 120.200 -0.071 0.000 2.058 226 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 226 E C 2.035 178.558 176.600 -0.129 0.000 0.997 226 E CA 1.379 57.714 56.400 -0.109 0.000 0.801 226 E CB -0.418 29.196 29.700 -0.144 0.000 0.746 226 E HN 0.562 nan 8.360 nan 0.000 0.450 227 G N 0.484 109.192 108.800 -0.155 0.000 2.402 227 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 227 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 227 G C 1.673 176.520 174.900 -0.089 0.000 1.162 227 G CA 0.917 45.932 45.100 -0.141 0.000 0.777 227 G HN 0.440 nan 8.290 nan 0.000 0.539 228 A N 0.131 122.910 122.820 -0.068 0.000 1.898 228 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 228 A C 2.568 180.115 177.584 -0.062 0.000 1.181 228 A CA 1.690 53.694 52.037 -0.055 0.000 0.620 228 A CB -0.600 18.378 19.000 -0.036 0.000 0.819 228 A HN 0.237 nan 8.150 nan 0.000 0.442 229 V N 0.206 120.079 119.914 -0.067 0.000 2.515 229 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 229 V C 2.387 178.439 176.094 -0.070 0.000 1.058 229 V CA 2.246 64.499 62.300 -0.079 0.000 1.064 229 V CB -0.639 31.130 31.823 -0.090 0.000 0.675 229 V HN 0.537 nan 8.190 nan 0.000 0.461 230 K N -0.119 120.243 120.400 -0.064 0.000 2.147 230 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 230 K C 2.208 178.782 176.600 -0.044 0.000 1.049 230 K CA 1.171 57.431 56.287 -0.046 0.000 0.936 230 K CB -0.170 32.298 32.500 -0.053 0.000 0.722 230 K HN 0.411 nan 8.250 nan 0.000 0.446 231 R N 0.354 120.823 120.500 -0.053 0.000 2.275 231 R HA 0.136 4.476 4.340 -0.000 0.000 0.199 231 R C 0.421 176.691 176.300 -0.051 0.000 0.989 231 R CA -0.060 56.010 56.100 -0.050 0.000 1.016 231 R CB 0.262 30.528 30.300 -0.055 0.000 0.918 231 R HN 0.033 nan 8.270 nan 0.000 0.473 232 A N 1.208 123.995 122.820 -0.056 0.000 2.388 232 A HA 0.086 4.406 4.320 -0.000 0.000 0.257 232 A C 0.198 177.750 177.584 -0.053 0.000 1.095 232 A CA -0.447 51.555 52.037 -0.059 0.000 0.791 232 A CB 0.499 19.457 19.000 -0.071 0.000 1.029 232 A HN 0.052 nan 8.150 nan 0.000 0.489 233 D N 0.089 120.460 120.400 -0.048 0.000 2.240 233 D HA 0.085 4.725 4.640 -0.000 0.000 0.206 233 D C -0.109 176.164 176.300 -0.046 0.000 0.963 233 D CA 1.069 55.045 54.000 -0.040 0.000 0.863 233 D CB 0.247 41.027 40.800 -0.034 0.000 0.973 233 D HN 0.345 nan 8.370 nan 0.000 0.501 234 L N 0.696 121.886 121.223 -0.055 0.000 2.470 234 L HA 0.362 4.702 4.340 -0.000 0.000 0.268 234 L C -1.552 175.274 176.870 -0.073 0.000 0.964 234 L CA -0.713 54.090 54.840 -0.061 0.000 0.839 234 L CB 2.385 44.417 42.059 -0.045 0.000 1.276 234 L HN -0.355 nan 8.230 nan 0.000 0.403 235 V N 6.316 126.170 119.914 -0.098 0.000 2.448 235 V HA 0.533 4.653 4.120 -0.000 0.000 0.295 235 V C -0.153 175.943 176.094 0.003 0.000 1.025 235 V CA -0.355 61.894 62.300 -0.085 0.000 0.859 235 V CB 1.701 33.399 31.823 -0.209 0.000 0.988 235 V HN 0.625 nan 8.190 nan 0.000 0.431 236 I N 3.997 124.594 120.570 0.044 0.000 2.354 236 I HA 0.491 4.661 4.170 -0.000 0.000 0.286 236 I C 0.888 177.072 176.117 0.111 0.000 1.007 236 I CA -0.243 61.099 61.300 0.070 0.000 1.167 236 I CB 1.613 39.611 38.000 -0.004 0.000 1.320 236 I HN 0.718 nan 8.210 nan 0.000 0.458 237 G N 4.627 113.509 108.800 0.137 0.000 2.356 237 G HA2 0.518 4.478 3.960 -0.000 0.000 0.300 237 G HA3 0.518 4.478 3.960 -0.000 0.000 0.300 237 G C 0.221 175.044 174.900 -0.128 0.000 1.107 237 G CA -0.223 44.853 45.100 -0.039 0.000 0.960 237 G HN 0.790 nan 8.290 nan 0.000 0.418 238 A N 2.841 125.626 122.820 -0.057 0.000 2.663 238 A HA 0.518 4.838 4.320 -0.000 0.000 0.273 238 A C 0.437 178.005 177.584 -0.028 0.000 0.932 238 A CA -0.075 51.933 52.037 -0.047 0.000 1.055 238 A CB -0.024 18.967 19.000 -0.016 0.000 1.206 238 A HN 1.374 nan 8.150 nan 0.000 0.485 239 V N -1.997 117.892 119.914 -0.041 0.000 2.863 239 V HA 0.900 5.020 4.120 -0.000 0.000 0.307 239 V C -0.443 175.639 176.094 -0.020 0.000 1.061 239 V CA -0.862 61.426 62.300 -0.021 0.000 1.024 239 V CB 1.439 33.251 31.823 -0.018 0.000 1.049 239 V HN 0.588 nan 8.190 nan 0.000 0.471 240 L N 3.025 124.247 121.223 -0.001 0.000 2.526 240 L HA 0.694 5.034 4.340 -0.000 0.000 0.263 240 L C -1.001 175.878 176.870 0.015 0.000 0.943 240 L CA -0.166 54.679 54.840 0.009 0.000 0.859 240 L CB 2.210 44.283 42.059 0.023 0.000 1.313 240 L HN 0.631 nan 8.230 nan 0.000 0.406 241 V N 5.928 125.851 119.914 0.015 0.000 2.328 241 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 241 V C -2.095 174.014 176.094 0.026 0.000 1.021 241 V CA -1.653 60.657 62.300 0.018 0.000 0.838 241 V CB 1.178 33.008 31.823 0.011 0.000 0.999 241 V HN 0.687 nan 8.190 nan 0.000 0.447 242 P HA 0.106 nan 4.420 nan 0.000 0.258 242 P C 1.109 178.432 177.300 0.039 0.000 1.172 242 P CA 1.551 64.677 63.100 0.043 0.000 0.762 242 P CB 0.400 32.124 31.700 0.040 0.000 0.764 243 G N 2.025 110.858 108.800 0.055 0.000 2.184 243 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.264 243 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.264 243 G C 0.373 175.296 174.900 0.039 0.000 0.975 243 G CA 0.136 45.265 45.100 0.049 0.000 0.642 243 G HN 0.876 nan 8.290 nan 0.000 0.536 244 A N -0.565 122.275 122.820 0.034 0.000 2.322 244 A HA 0.808 5.128 4.320 -0.000 0.000 0.327 244 A C 0.325 177.924 177.584 0.025 0.000 1.134 244 A CA 0.103 52.153 52.037 0.021 0.000 0.831 244 A CB 0.900 19.904 19.000 0.006 0.000 1.288 244 A HN 0.514 nan 8.150 nan 0.000 0.472 245 K N 0.792 121.202 120.400 0.018 0.000 2.448 245 K HA 0.378 4.698 4.320 -0.000 0.000 0.278 245 K C 0.366 176.969 176.600 0.005 0.000 1.009 245 K CA 0.216 56.510 56.287 0.013 0.000 0.995 245 K CB 0.403 32.910 32.500 0.012 0.000 0.917 245 K HN 0.830 nan 8.250 nan 0.000 0.481 246 A N 5.920 128.736 122.820 -0.006 0.000 2.462 246 A HA 0.254 4.574 4.320 -0.000 0.000 0.243 246 A C -2.138 175.444 177.584 -0.004 0.000 1.076 246 A CA -1.142 50.885 52.037 -0.016 0.000 0.773 246 A CB -0.234 18.737 19.000 -0.048 0.000 1.010 246 A HN 0.612 nan 8.150 nan 0.000 0.493 247 P HA 0.196 nan 4.420 nan 0.000 0.275 247 P C -1.002 176.315 177.300 0.029 0.000 1.228 247 P CA -0.379 62.730 63.100 0.015 0.000 0.786 247 P CB 0.631 32.339 31.700 0.014 0.000 0.927 248 K N 3.244 123.672 120.400 0.047 0.000 2.292 248 K HA 0.217 4.537 4.320 -0.000 0.000 0.290 248 K C 0.848 177.501 176.600 0.088 0.000 1.083 248 K CA -0.139 56.196 56.287 0.081 0.000 0.918 248 K CB 0.260 32.812 32.500 0.086 0.000 1.089 248 K HN 0.509 nan 8.250 nan 0.000 0.473 249 L N 1.167 122.459 121.223 0.117 0.000 2.537 249 L HA 0.129 4.469 4.340 -0.000 0.000 0.224 249 L C 0.353 177.292 176.870 0.115 0.000 1.065 249 L CA 0.095 54.995 54.840 0.100 0.000 0.860 249 L CB 0.579 42.691 42.059 0.089 0.000 1.086 249 L HN 0.094 nan 8.230 nan 0.000 0.482 250 V N 1.109 121.134 119.914 0.185 0.000 2.293 250 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 250 V C 0.381 176.565 176.094 0.149 0.000 1.021 250 V CA -0.666 61.708 62.300 0.123 0.000 0.815 250 V CB 1.033 32.865 31.823 0.015 0.000 1.025 250 V HN 0.284 nan 8.190 nan 0.000 0.448 251 S N 3.471 119.235 115.700 0.106 0.000 2.592 251 S HA 0.211 4.681 4.470 -0.000 0.000 0.271 251 S C 1.022 175.707 174.600 0.143 0.000 1.326 251 S CA -0.477 57.794 58.200 0.118 0.000 1.024 251 S CB 0.893 64.143 63.200 0.082 0.000 0.921 251 S HN 0.579 nan 8.310 nan 0.000 0.527 252 N N 1.800 120.597 118.700 0.162 0.000 2.223 252 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 252 N C 1.954 177.598 175.510 0.223 0.000 1.016 252 N CA 1.440 54.615 53.050 0.208 0.000 0.863 252 N CB -0.880 37.708 38.487 0.168 0.000 0.983 252 N HN 0.785 nan 8.380 nan 0.000 0.429 253 S N 0.541 116.330 115.700 0.148 0.000 2.359 253 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 253 S C 1.880 176.566 174.600 0.144 0.000 1.035 253 S CA 0.854 59.121 58.200 0.112 0.000 1.018 253 S CB -0.357 62.898 63.200 0.092 0.000 0.876 253 S HN 0.262 nan 8.310 nan 0.000 0.448 254 L N 1.741 123.026 121.223 0.103 0.000 2.046 254 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 254 L C 2.392 179.318 176.870 0.093 0.000 1.077 254 L CA 1.689 56.575 54.840 0.076 0.000 0.747 254 L CB -0.881 41.186 42.059 0.013 0.000 0.896 254 L HN 0.254 nan 8.230 nan 0.000 0.432 255 V N 0.355 120.328 119.914 0.098 0.000 2.392 255 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 255 V C 2.822 178.930 176.094 0.023 0.000 1.059 255 V CA 1.558 63.926 62.300 0.113 0.000 1.051 255 V CB -1.440 30.536 31.823 0.254 0.000 0.658 255 V HN 0.632 nan 8.190 nan 0.000 0.455 256 A N -0.788 121.925 122.820 -0.179 0.000 2.024 256 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 256 A C 1.829 179.193 177.584 -0.367 0.000 1.164 256 A CA 1.969 53.667 52.037 -0.566 0.000 0.643 256 A CB -0.727 17.767 19.000 -0.843 0.000 0.806 256 A HN 0.733 nan 8.150 nan 0.000 0.451 257 H N -1.466 117.518 119.070 -0.144 0.000 2.539 257 H HA 0.340 4.896 4.556 -0.000 0.000 0.269 257 H C 0.619 175.902 175.328 -0.074 0.000 0.980 257 H CA -0.048 55.941 56.048 -0.098 0.000 1.152 257 H CB -0.108 29.602 29.762 -0.086 0.000 1.407 257 H HN 0.433 nan 8.280 nan 0.000 0.564 258 M N 0.507 120.115 119.600 0.014 0.000 2.227 258 M HA 0.152 4.632 4.480 -0.000 0.000 0.316 258 M C 0.289 176.581 176.300 -0.013 0.000 1.144 258 M CA -0.241 55.058 55.300 -0.001 0.000 1.121 258 M CB 0.908 33.505 32.600 -0.005 0.000 1.440 258 M HN 0.022 nan 8.290 nan 0.000 0.473 259 K N 1.440 121.831 120.400 -0.016 0.000 2.448 259 K HA 0.163 4.483 4.320 -0.000 0.000 0.278 259 K C -2.393 174.202 176.600 -0.009 0.000 1.009 259 K CA -1.255 55.022 56.287 -0.016 0.000 0.995 259 K CB -0.373 32.115 32.500 -0.019 0.000 0.917 259 K HN 0.227 nan 8.250 nan 0.000 0.481 260 P HA -0.041 nan 4.420 nan 0.000 0.265 260 P C 0.558 177.860 177.300 0.004 0.000 1.193 260 P CA 0.685 63.786 63.100 0.001 0.000 0.765 260 P CB 0.698 32.396 31.700 -0.003 0.000 0.823 261 G N 1.718 110.527 108.800 0.015 0.000 2.176 261 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.253 261 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.253 261 G C 0.477 175.385 174.900 0.014 0.000 0.979 261 G CA -0.045 45.065 45.100 0.017 0.000 0.641 261 G HN 0.844 nan 8.290 nan 0.000 0.530 262 A N -0.425 122.398 122.820 0.005 0.000 2.483 262 A HA 0.588 4.908 4.320 -0.000 0.000 0.238 262 A C 0.542 178.122 177.584 -0.007 0.000 1.070 262 A CA 0.867 52.897 52.037 -0.011 0.000 0.770 262 A CB 0.742 19.726 19.000 -0.027 0.000 1.008 262 A HN 1.230 nan 8.150 nan 0.000 0.497 263 V N 3.204 123.100 119.914 -0.030 0.000 2.555 263 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 263 V C -0.377 175.643 176.094 -0.124 0.000 1.038 263 V CA -0.559 61.718 62.300 -0.038 0.000 0.887 263 V CB 1.474 33.300 31.823 0.004 0.000 0.991 263 V HN 0.681 nan 8.190 nan 0.000 0.434 264 L N 5.135 126.233 121.223 -0.209 0.000 2.343 264 L HA 0.573 4.913 4.340 -0.000 0.000 0.278 264 L C -0.652 176.156 176.870 -0.103 0.000 0.996 264 L CA -0.553 54.077 54.840 -0.350 0.000 0.831 264 L CB 1.776 43.218 42.059 -1.028 0.000 1.232 264 L HN 0.349 nan 8.230 nan 0.000 0.413 265 V N 2.170 122.120 119.914 0.059 0.000 2.328 265 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 265 V C -0.065 176.074 176.094 0.075 0.000 1.021 265 V CA -0.454 61.889 62.300 0.071 0.000 0.838 265 V CB 1.833 33.613 31.823 -0.071 0.000 0.999 265 V HN 0.587 nan 8.190 nan 0.000 0.447 266 D N 4.494 124.847 120.400 -0.078 0.000 2.479 266 D HA 0.340 4.980 4.640 -0.000 0.000 0.218 266 D C 1.082 177.232 176.300 -0.250 0.000 1.131 266 D CA -0.120 53.575 54.000 -0.507 0.000 0.916 266 D CB 0.939 41.313 40.800 -0.709 0.000 1.022 266 D HN 0.475 nan 8.370 nan 0.000 0.515 267 I N 1.807 122.261 120.570 -0.194 0.000 2.286 267 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 267 I C 2.166 178.184 176.117 -0.164 0.000 1.115 267 I CA 0.680 61.903 61.300 -0.129 0.000 1.392 267 I CB -0.068 37.879 38.000 -0.088 0.000 1.065 267 I HN 0.337 nan 8.210 nan 0.000 0.418 268 A N 0.588 123.281 122.820 -0.211 0.000 2.248 268 A HA -0.098 4.222 4.320 -0.000 0.000 0.210 268 A C 2.090 179.560 177.584 -0.191 0.000 1.174 268 A CA 0.548 52.471 52.037 -0.189 0.000 0.750 268 A CB -0.766 18.123 19.000 -0.186 0.000 0.780 268 A HN 0.386 nan 8.150 nan 0.000 0.478 269 I N 1.326 121.777 120.570 -0.199 0.000 2.423 269 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 269 I C 1.881 177.898 176.117 -0.167 0.000 1.151 269 I CA 2.002 63.210 61.300 -0.153 0.000 1.421 269 I CB -0.260 37.671 38.000 -0.115 0.000 1.079 269 I HN 0.566 nan 8.210 nan 0.000 0.431 270 D N -0.660 119.594 120.400 -0.244 0.000 2.264 270 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 270 D C 1.361 177.472 176.300 -0.315 0.000 0.966 270 D CA 0.998 54.749 54.000 -0.415 0.000 0.864 270 D CB -0.542 39.813 40.800 -0.741 0.000 0.933 270 D HN 0.392 nan 8.370 nan 0.000 0.499 271 Q N -0.507 119.197 119.800 -0.160 0.000 2.189 271 Q HA 0.362 4.702 4.340 -0.000 0.000 0.221 271 Q C 1.007 176.987 176.000 -0.034 0.000 0.848 271 Q CA 0.385 56.163 55.803 -0.041 0.000 1.007 271 Q CB 1.023 29.759 28.738 -0.002 0.000 1.116 271 Q HN 0.536 nan 8.270 nan 0.000 0.481 272 G N -0.235 108.533 108.800 -0.053 0.000 2.259 272 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 272 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 272 G C 0.427 175.305 174.900 -0.036 0.000 1.001 272 G CA -0.035 45.047 45.100 -0.029 0.000 0.627 272 G HN 0.855 nan 8.290 nan 0.000 0.501 273 G N -1.751 106.999 108.800 -0.083 0.000 2.907 273 G HA2 0.238 4.198 3.960 -0.000 0.000 0.686 273 G HA3 0.238 4.198 3.960 -0.000 0.000 0.686 273 G C 1.042 175.861 174.900 -0.135 0.000 1.115 273 G CA 0.686 45.702 45.100 -0.140 0.000 0.760 273 G HN 2.061 nan 8.290 nan 0.000 0.620 274 C N 0.868 119.999 119.300 -0.281 0.000 2.791 274 C HA 0.675 5.135 4.460 -0.000 0.000 0.270 274 C C 1.010 176.042 174.990 0.069 0.000 1.257 274 C CA -0.896 58.037 59.018 -0.142 0.000 1.699 274 C CB -1.787 25.869 27.740 -0.141 0.000 1.904 274 C HN 0.519 nan 8.230 nan 0.000 0.603 275 F N 1.463 121.443 119.950 0.049 0.000 2.421 275 F HA 0.339 4.866 4.527 0.000 0.000 0.337 275 F C 1.694 177.605 175.800 0.184 0.000 1.105 275 F CA -0.766 57.302 58.000 0.114 0.000 1.049 275 F CB 0.915 39.979 39.000 0.106 0.000 1.139 275 F HN 0.136 nan 8.300 nan 0.000 0.479 276 E N 2.533 122.951 120.200 0.364 0.000 2.097 276 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 276 E C 2.018 178.772 176.600 0.257 0.000 1.000 276 E CA 1.446 57.992 56.400 0.243 0.000 0.804 276 E CB -0.116 29.690 29.700 0.176 0.000 0.740 276 E HN 0.939 nan 8.360 nan 0.000 0.454 277 G N 0.080 109.101 108.800 0.368 0.000 2.920 277 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.208 277 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.208 277 G C 0.265 175.410 174.900 0.408 0.000 1.159 277 G CA -0.159 45.068 45.100 0.212 0.000 0.784 277 G HN 0.046 nan 8.290 nan 0.000 0.535 278 S N 0.465 116.514 115.700 0.582 0.000 2.549 278 S HA 0.498 4.968 4.470 -0.000 0.000 0.279 278 S C 0.303 175.092 174.600 0.315 0.000 1.321 278 S CA -0.345 58.200 58.200 0.575 0.000 1.054 278 S CB 0.696 64.106 63.200 0.350 0.000 0.899 278 S HN 0.704 nan 8.310 nan 0.000 0.497 279 R N 1.807 122.500 120.500 0.321 0.000 2.698 279 R HA 0.538 4.878 4.340 -0.000 0.000 0.275 279 R C -3.566 172.790 176.300 0.094 0.000 1.001 279 R CA -2.366 53.778 56.100 0.074 0.000 0.896 279 R CB 0.442 30.660 30.300 -0.137 0.000 1.218 279 R HN 0.217 nan 8.270 nan 0.000 0.462 280 P HA -0.002 nan 4.420 nan 0.000 0.263 280 P C -0.478 176.815 177.300 -0.011 0.000 1.195 280 P CA 0.358 63.454 63.100 -0.008 0.000 0.762 280 P CB 0.856 32.536 31.700 -0.034 0.000 0.799 281 T N -0.280 114.260 114.554 -0.022 0.000 2.905 281 T HA 0.801 5.151 4.350 -0.000 0.000 0.283 281 T C -0.096 174.528 174.700 -0.128 0.000 1.031 281 T CA -0.654 61.419 62.100 -0.045 0.000 1.002 281 T CB 1.448 70.306 68.868 -0.016 0.000 1.200 281 T HN 0.396 nan 8.240 nan 0.000 0.560 282 T N -2.028 112.460 114.554 -0.109 0.000 2.916 282 T HA 0.446 4.796 4.350 -0.000 0.000 0.292 282 T C 0.325 174.946 174.700 -0.132 0.000 1.064 282 T CA -0.884 61.151 62.100 -0.110 0.000 1.011 282 T CB 1.006 69.870 68.868 -0.007 0.000 1.152 282 T HN 0.575 nan 8.240 nan 0.000 0.510 283 Y N 0.363 120.631 120.300 -0.054 0.000 2.315 283 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 283 Y C 2.167 178.029 175.900 -0.063 0.000 1.154 283 Y CA 1.176 59.257 58.100 -0.032 0.000 1.229 283 Y CB -0.052 38.426 38.460 0.029 0.000 0.980 283 Y HN 0.675 nan 8.280 nan 0.000 0.540 284 D N -1.133 119.283 120.400 0.026 0.000 2.097 284 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 284 D C 0.095 176.109 176.300 -0.477 0.000 0.984 284 D CA 1.592 55.458 54.000 -0.223 0.000 0.826 284 D CB -0.202 40.446 40.800 -0.254 0.000 0.973 284 D HN 0.409 nan 8.370 nan 0.000 0.460 285 H N -1.111 117.983 119.070 0.041 0.000 2.448 285 H HA 0.201 4.757 4.556 -0.000 0.000 0.237 285 H C -1.756 173.561 175.328 -0.019 0.000 1.391 285 H CA -1.116 54.952 56.048 0.033 0.000 1.477 285 H CB 1.729 31.509 29.762 0.031 0.000 1.520 285 H HN 0.003 nan 8.280 nan 0.000 0.502 286 P HA -0.060 nan 4.420 nan 0.000 0.227 286 P C 0.362 177.498 177.300 -0.272 0.000 1.161 286 P CA 0.695 63.621 63.100 -0.290 0.000 0.788 286 P CB 0.623 32.073 31.700 -0.416 0.000 0.822 287 T N -1.587 112.942 114.554 -0.042 0.000 2.908 287 T HA 0.678 5.028 4.350 -0.000 0.000 0.290 287 T C -0.579 174.212 174.700 0.151 0.000 1.034 287 T CA -0.816 61.268 62.100 -0.027 0.000 1.010 287 T CB 1.754 70.590 68.868 -0.054 0.000 1.068 287 T HN 0.064 nan 8.240 nan 0.000 0.481 288 F N -0.967 119.011 119.950 0.046 0.000 2.645 288 F HA 0.867 5.394 4.527 0.000 0.000 0.310 288 F C -0.621 175.185 175.800 0.009 0.000 1.102 288 F CA -1.916 56.092 58.000 0.012 0.000 0.952 288 F CB 0.906 39.888 39.000 -0.030 0.000 1.326 288 F HN 0.854 nan 8.300 nan 0.000 0.456 289 A N 1.653 124.550 122.820 0.128 0.000 2.366 289 A HA 0.606 4.926 4.320 -0.000 0.000 0.272 289 A C -0.701 176.840 177.584 -0.070 0.000 1.135 289 A CA -0.252 51.789 52.037 0.006 0.000 0.804 289 A CB 0.690 19.706 19.000 0.026 0.000 1.064 289 A HN 1.743 nan 8.150 nan 0.000 0.499 290 V N 5.046 124.815 119.914 -0.241 0.000 2.444 290 V HA 0.568 4.688 4.120 -0.000 0.000 0.294 290 V C 0.588 176.606 176.094 -0.127 0.000 1.022 290 V CA -0.271 61.821 62.300 -0.346 0.000 0.850 290 V CB 0.161 31.550 31.823 -0.724 0.000 0.992 290 V HN 1.134 nan 8.190 nan 0.000 0.426 291 H N 3.680 122.704 119.070 -0.077 0.000 1.452 291 H HA -0.216 4.340 4.556 0.000 0.000 0.090 291 H C 0.227 175.539 175.328 -0.028 0.000 0.964 291 H CA 2.060 58.081 56.048 -0.045 0.000 1.901 291 H CB -0.914 28.824 29.762 -0.041 0.000 2.257 291 H HN 0.857 nan 8.280 nan 0.000 0.961 292 D N 1.946 122.429 120.400 0.139 0.000 2.336 292 D HA 0.112 4.752 4.640 -0.000 0.000 0.228 292 D C 0.844 177.179 176.300 0.058 0.000 1.120 292 D CA 0.837 54.876 54.000 0.065 0.000 0.839 292 D CB -0.006 40.815 40.800 0.035 0.000 0.932 292 D HN 0.457 nan 8.370 nan 0.000 0.509 293 T N -2.191 112.412 114.554 0.080 0.000 2.949 293 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 293 T C -0.445 174.313 174.700 0.098 0.000 1.034 293 T CA -0.925 61.231 62.100 0.094 0.000 1.018 293 T CB 2.091 71.049 68.868 0.150 0.000 1.135 293 T HN -0.158 nan 8.240 nan 0.000 0.532 294 L N 1.387 122.673 121.223 0.106 0.000 2.325 294 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 294 L C -1.527 175.413 176.870 0.117 0.000 1.004 294 L CA -0.926 53.958 54.840 0.073 0.000 0.823 294 L CB 0.840 42.930 42.059 0.052 0.000 1.236 294 L HN 0.658 nan 8.230 nan 0.000 0.415 295 F N 4.391 124.105 119.950 -0.393 0.000 2.421 295 F HA 0.396 4.923 4.527 -0.000 0.000 0.337 295 F C -0.605 174.966 175.800 -0.381 0.000 1.105 295 F CA -0.481 57.247 58.000 -0.454 0.000 1.049 295 F CB 1.251 39.713 39.000 -0.898 0.000 1.139 295 F HN 0.364 nan 8.300 nan 0.000 0.479 296 Y N 2.456 122.649 120.300 -0.179 0.000 2.338 296 Y HA 0.467 5.017 4.550 0.000 0.000 0.333 296 Y C -0.793 175.056 175.900 -0.085 0.000 0.968 296 Y CA -0.731 57.275 58.100 -0.157 0.000 1.123 296 Y CB 1.285 39.627 38.460 -0.196 0.000 1.165 296 Y HN 0.588 nan 8.280 nan 0.000 0.452 297 C N 6.384 125.610 119.300 -0.122 0.000 3.158 297 C HA 0.331 4.791 4.460 -0.000 0.000 0.228 297 C C -0.625 174.279 174.990 -0.144 0.000 2.110 297 C CA -0.856 58.148 59.018 -0.024 0.000 1.407 297 C CB -1.091 26.742 27.740 0.154 0.000 2.635 297 C HN 0.602 nan 8.230 nan 0.000 0.509 298 V N 1.965 121.719 119.914 -0.267 0.000 2.488 298 V HA 0.379 4.499 4.120 -0.000 0.000 0.277 298 V C 1.191 177.164 176.094 -0.201 0.000 1.046 298 V CA 0.708 62.806 62.300 -0.338 0.000 0.986 298 V CB 1.295 32.743 31.823 -0.625 0.000 0.989 298 V HN 0.685 nan 8.190 nan 0.000 0.475 299 A N 4.430 127.142 122.820 -0.179 0.000 2.275 299 A HA 0.115 4.435 4.320 -0.000 0.000 0.212 299 A C 1.012 178.512 177.584 -0.139 0.000 1.201 299 A CA 0.295 52.234 52.037 -0.162 0.000 0.843 299 A CB -0.202 18.708 19.000 -0.150 0.000 0.873 299 A HN 0.859 nan 8.150 nan 0.000 0.492 300 N N -0.546 118.095 118.700 -0.099 0.000 2.644 300 N HA 0.205 4.945 4.740 -0.000 0.000 0.313 300 N C 0.416 175.977 175.510 0.085 0.000 1.863 300 N CA -0.361 52.683 53.050 -0.010 0.000 0.918 300 N CB -0.196 38.318 38.487 0.046 0.000 1.320 300 N HN 0.260 nan 8.380 nan 0.000 0.490 301 M N 0.111 119.733 119.600 0.037 0.000 2.106 301 M HA -0.061 4.419 4.480 -0.000 0.000 0.259 301 M C -0.794 175.681 176.300 0.291 0.000 1.068 301 M CA 2.071 57.470 55.300 0.165 0.000 1.100 301 M CB -1.250 31.409 32.600 0.098 0.000 1.351 301 M HN 0.125 nan 8.290 nan 0.000 0.404 302 P HA -0.002 nan 4.420 nan 0.000 0.234 302 P C 0.760 178.165 177.300 0.176 0.000 1.167 302 P CA 1.145 64.332 63.100 0.146 0.000 0.763 302 P CB -0.263 31.490 31.700 0.088 0.000 0.835 303 A N 0.568 123.533 122.820 0.242 0.000 2.019 303 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 303 A C 2.260 179.976 177.584 0.220 0.000 1.164 303 A CA 2.040 54.226 52.037 0.249 0.000 0.644 303 A CB -1.407 17.759 19.000 0.276 0.000 0.805 303 A HN 0.364 nan 8.150 nan 0.000 0.449 304 S N -0.607 115.131 115.700 0.063 0.000 2.522 304 S HA 0.104 4.574 4.470 -0.000 0.000 0.227 304 S C 0.670 175.217 174.600 -0.088 0.000 0.986 304 S CA 0.729 58.829 58.200 -0.167 0.000 0.929 304 S CB -0.492 62.395 63.200 -0.522 0.000 0.769 304 S HN 1.030 nan 8.310 nan 0.000 0.529 305 V N -1.678 118.240 119.914 0.006 0.000 2.572 305 V HA 0.507 4.627 4.120 -0.000 0.000 0.274 305 V C -2.045 174.077 176.094 0.047 0.000 1.075 305 V CA -1.568 60.734 62.300 0.004 0.000 1.237 305 V CB 0.657 32.491 31.823 0.019 0.000 1.517 305 V HN 0.072 nan 8.190 nan 0.000 0.616 306 P HA -0.061 nan 4.420 nan 0.000 0.221 306 P C 1.331 178.707 177.300 0.126 0.000 1.150 306 P CA 1.142 64.305 63.100 0.105 0.000 0.800 306 P CB 0.420 32.200 31.700 0.134 0.000 0.787 307 K N -0.537 119.921 120.400 0.097 0.000 2.147 307 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 307 K C 2.003 178.706 176.600 0.172 0.000 1.049 307 K CA 1.561 57.934 56.287 0.142 0.000 0.936 307 K CB -0.510 32.015 32.500 0.043 0.000 0.722 307 K HN 0.186 nan 8.250 nan 0.000 0.446 308 T N 0.489 115.112 114.554 0.115 0.000 2.781 308 T HA -0.097 4.253 4.350 -0.000 0.000 0.252 308 T C 2.185 176.981 174.700 0.159 0.000 1.039 308 T CA 1.562 63.730 62.100 0.113 0.000 1.147 308 T CB -0.169 68.739 68.868 0.067 0.000 0.865 308 T HN 0.326 nan 8.240 nan 0.000 0.423 309 S N 1.140 116.918 115.700 0.131 0.000 2.428 309 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 309 S C 2.137 176.802 174.600 0.108 0.000 1.014 309 S CA 1.200 59.471 58.200 0.118 0.000 0.957 309 S CB -1.024 62.241 63.200 0.108 0.000 0.784 309 S HN 0.363 nan 8.310 nan 0.000 0.499 310 T N 1.344 115.957 114.554 0.097 0.000 2.708 310 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 310 T C 1.357 175.975 174.700 -0.135 0.000 1.037 310 T CA 1.795 63.877 62.100 -0.031 0.000 1.146 310 T CB -0.530 68.272 68.868 -0.110 0.000 0.865 310 T HN 0.590 nan 8.240 nan 0.000 0.435 311 Y N 1.271 121.599 120.300 0.046 0.000 2.184 311 Y HA 0.086 4.636 4.550 0.000 0.000 0.290 311 Y C 2.746 178.665 175.900 0.032 0.000 1.129 311 Y CA 0.612 58.734 58.100 0.036 0.000 1.144 311 Y CB -0.798 37.678 38.460 0.027 0.000 0.995 311 Y HN 0.168 nan 8.280 nan 0.000 0.513 312 A N 0.115 123.043 122.820 0.180 0.000 1.917 312 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 312 A C 2.188 179.812 177.584 0.067 0.000 1.182 312 A CA 2.012 54.117 52.037 0.113 0.000 0.633 312 A CB -1.119 17.943 19.000 0.103 0.000 0.819 312 A HN 0.436 nan 8.150 nan 0.000 0.448 313 L N 0.267 121.516 121.223 0.043 0.000 2.005 313 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 313 L C 2.814 179.631 176.870 -0.088 0.000 1.072 313 L CA 3.077 57.904 54.840 -0.021 0.000 0.744 313 L CB -1.057 41.002 42.059 0.000 0.000 0.895 313 L HN 0.579 nan 8.230 nan 0.000 0.433 314 T N -3.445 111.068 114.554 -0.069 0.000 2.904 314 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 314 T C 1.805 176.501 174.700 -0.007 0.000 1.059 314 T CA 1.030 63.090 62.100 -0.067 0.000 1.137 314 T CB -0.688 68.132 68.868 -0.079 0.000 0.879 314 T HN 0.305 nan 8.240 nan 0.000 0.467 315 N N 2.510 121.231 118.700 0.035 0.000 2.137 315 N HA -0.043 4.697 4.740 -0.000 0.000 0.190 315 N C 2.074 177.611 175.510 0.045 0.000 1.017 315 N CA 1.736 54.821 53.050 0.058 0.000 0.859 315 N CB -0.705 37.830 38.487 0.080 0.000 1.002 315 N HN 0.683 nan 8.380 nan 0.000 0.428 316 A N -0.063 122.773 122.820 0.026 0.000 1.943 316 A HA -0.027 4.293 4.320 -0.000 0.000 0.213 316 A C 2.321 179.952 177.584 0.077 0.000 1.181 316 A CA 1.704 53.769 52.037 0.047 0.000 0.653 316 A CB -0.769 18.241 19.000 0.016 0.000 0.833 316 A HN 0.478 nan 8.150 nan 0.000 0.451 317 T N -3.634 110.895 114.554 -0.043 0.000 2.978 317 T HA -0.050 4.300 4.350 -0.000 0.000 0.262 317 T C 1.863 176.654 174.700 0.152 0.000 1.063 317 T CA 1.240 63.317 62.100 -0.039 0.000 1.140 317 T CB -0.311 68.303 68.868 -0.423 0.000 0.886 317 T HN 0.071 nan 8.240 nan 0.000 0.470 318 M N 2.092 121.739 119.600 0.079 0.000 2.108 318 M HA 0.016 4.496 4.480 -0.000 0.000 0.257 318 M C -0.723 175.634 176.300 0.095 0.000 1.071 318 M CA 1.040 56.392 55.300 0.087 0.000 1.093 318 M CB -2.194 30.438 32.600 0.053 0.000 1.345 318 M HN 0.237 nan 8.290 nan 0.000 0.403 319 P HA -0.153 nan 4.420 nan 0.000 0.216 319 P C 1.202 178.456 177.300 -0.077 0.000 1.150 319 P CA 1.418 64.484 63.100 -0.057 0.000 0.837 319 P CB -0.284 31.312 31.700 -0.172 0.000 0.786 320 Y N -1.368 119.003 120.300 0.118 0.000 2.286 320 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 320 Y C 2.374 178.355 175.900 0.135 0.000 1.124 320 Y CA 0.577 58.765 58.100 0.148 0.000 1.178 320 Y CB -1.339 37.292 38.460 0.285 0.000 1.010 320 Y HN -0.265 nan 8.280 nan 0.000 0.536 321 V N 0.398 120.540 119.914 0.379 0.000 2.287 321 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 321 V C 2.263 178.400 176.094 0.072 0.000 1.053 321 V CA 1.828 64.278 62.300 0.251 0.000 1.027 321 V CB -0.828 31.128 31.823 0.222 0.000 0.646 321 V HN 0.401 nan 8.190 nan 0.000 0.447 322 L N -0.431 120.827 121.223 0.057 0.000 2.042 322 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 322 L C 2.751 179.619 176.870 -0.004 0.000 1.076 322 L CA 1.383 56.230 54.840 0.011 0.000 0.749 322 L CB -0.665 41.411 42.059 0.028 0.000 0.893 322 L HN 0.330 nan 8.230 nan 0.000 0.432 323 E N 0.207 120.424 120.200 0.029 0.000 2.106 323 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 323 E C 2.371 178.998 176.600 0.046 0.000 0.984 323 E CA 1.015 57.461 56.400 0.077 0.000 0.806 323 E CB -0.264 29.483 29.700 0.078 0.000 0.750 323 E HN 0.480 nan 8.360 nan 0.000 0.458 324 L N 0.483 121.698 121.223 -0.013 0.000 2.046 324 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 324 L C 2.507 179.320 176.870 -0.095 0.000 1.077 324 L CA 1.207 56.012 54.840 -0.059 0.000 0.747 324 L CB -0.490 41.484 42.059 -0.141 0.000 0.896 324 L HN 0.063 nan 8.230 nan 0.000 0.432 325 A N -0.260 122.454 122.820 -0.176 0.000 1.873 325 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 325 A C 1.937 179.357 177.584 -0.273 0.000 1.186 325 A CA 1.931 53.729 52.037 -0.398 0.000 0.616 325 A CB -0.485 18.058 19.000 -0.763 0.000 0.823 325 A HN 0.328 nan 8.150 nan 0.000 0.442 326 D N -1.342 118.955 120.400 -0.171 0.000 2.144 326 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 326 D C 1.333 177.366 176.300 -0.445 0.000 0.978 326 D CA 1.236 55.083 54.000 -0.254 0.000 0.833 326 D CB -0.154 40.333 40.800 -0.521 0.000 0.961 326 D HN 0.642 nan 8.370 nan 0.000 0.470 327 H N -1.521 117.550 119.070 0.002 0.000 3.241 327 H HA 0.405 4.961 4.556 -0.000 0.000 0.260 327 H C 1.192 176.474 175.328 -0.077 0.000 1.084 327 H CA 0.679 56.706 56.048 -0.035 0.000 1.203 327 H CB 1.238 30.972 29.762 -0.046 0.000 1.524 327 H HN 0.097 nan 8.280 nan 0.000 0.521 328 G N 1.392 110.200 108.800 0.012 0.000 2.746 328 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.685 328 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.685 328 G C 0.887 175.757 174.900 -0.049 0.000 1.350 328 G CA -0.131 44.952 45.100 -0.030 0.000 0.837 328 G HN 0.413 nan 8.290 nan 0.000 0.564 329 W N 1.268 122.517 121.300 -0.084 0.000 2.358 329 W HA -0.082 4.578 4.660 -0.000 0.000 0.303 329 W C 1.933 178.387 176.519 -0.109 0.000 1.208 329 W CA 1.620 58.894 57.345 -0.118 0.000 1.274 329 W CB -0.624 28.753 29.460 -0.138 0.000 1.138 329 W HN 0.814 nan 8.180 nan 0.000 0.515 330 R N 1.747 121.449 120.500 -1.330 0.000 2.073 330 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 330 R C 2.535 178.517 176.300 -0.529 0.000 1.134 330 R CA 2.302 57.620 56.100 -1.303 0.000 0.952 330 R CB -0.792 28.613 30.300 -1.492 0.000 0.850 330 R HN 0.192 nan 8.270 nan 0.000 0.433 331 A N 0.762 123.355 122.820 -0.378 0.000 1.898 331 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 331 A C 2.366 179.870 177.584 -0.134 0.000 1.181 331 A CA 1.560 53.468 52.037 -0.214 0.000 0.620 331 A CB -0.663 18.245 19.000 -0.153 0.000 0.819 331 A HN 0.547 nan 8.150 nan 0.000 0.442 332 A N -0.959 121.814 122.820 -0.079 0.000 1.902 332 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 332 A C 2.285 179.868 177.584 -0.001 0.000 1.181 332 A CA 1.745 53.775 52.037 -0.012 0.000 0.623 332 A CB -1.246 17.770 19.000 0.028 0.000 0.818 332 A HN 0.594 nan 8.150 nan 0.000 0.443 333 C N -1.278 118.022 119.300 0.001 0.000 2.435 333 C HA 0.002 4.462 4.460 -0.000 0.000 0.279 333 C C 2.847 177.847 174.990 0.017 0.000 1.321 333 C CA 0.889 59.933 59.018 0.044 0.000 1.752 333 C CB -1.315 26.499 27.740 0.122 0.000 1.959 333 C HN 0.603 nan 8.230 nan 0.000 0.500 334 R N 0.741 121.220 120.500 -0.036 0.000 2.075 334 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 334 R C 2.301 178.601 176.300 -0.000 0.000 1.126 334 R CA 1.682 57.771 56.100 -0.017 0.000 0.963 334 R CB -0.323 29.947 30.300 -0.050 0.000 0.858 334 R HN 0.434 nan 8.270 nan 0.000 0.435 335 S N 0.301 115.985 115.700 -0.027 0.000 2.428 335 S HA -0.042 4.428 4.470 -0.000 0.000 0.230 335 S C 0.600 175.198 174.600 -0.002 0.000 1.014 335 S CA 0.569 58.750 58.200 -0.031 0.000 0.957 335 S CB -0.010 63.142 63.200 -0.079 0.000 0.784 335 S HN 0.199 nan 8.310 nan 0.000 0.499 336 N N 0.636 119.350 118.700 0.024 0.000 2.623 336 N HA 0.339 5.079 4.740 -0.000 0.000 0.256 336 N C -2.589 172.972 175.510 0.085 0.000 1.045 336 N CA -2.206 50.881 53.050 0.062 0.000 0.863 336 N CB 1.487 40.029 38.487 0.091 0.000 1.182 336 N HN -0.184 nan 8.380 nan 0.000 0.523 337 P HA -0.141 nan 4.420 nan 0.000 0.217 337 P C 0.874 178.227 177.300 0.089 0.000 1.151 337 P CA 1.351 64.494 63.100 0.072 0.000 0.849 337 P CB 0.377 32.113 31.700 0.059 0.000 0.787 338 A N -0.731 122.160 122.820 0.118 0.000 1.873 338 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 338 A C 2.245 179.898 177.584 0.115 0.000 1.186 338 A CA 1.232 53.347 52.037 0.130 0.000 0.616 338 A CB -1.604 17.512 19.000 0.193 0.000 0.823 338 A HN 0.133 nan 8.150 nan 0.000 0.442 339 L N -0.661 120.666 121.223 0.174 0.000 2.042 339 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 339 L C 2.937 179.848 176.870 0.070 0.000 1.076 339 L CA 1.418 56.330 54.840 0.118 0.000 0.749 339 L CB -0.457 41.716 42.059 0.189 0.000 0.893 339 L HN 0.458 nan 8.230 nan 0.000 0.432 340 A N -0.315 122.556 122.820 0.084 0.000 1.972 340 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 340 A C 2.148 179.775 177.584 0.072 0.000 1.169 340 A CA 1.603 53.689 52.037 0.083 0.000 0.635 340 A CB -0.343 18.708 19.000 0.084 0.000 0.810 340 A HN 0.398 nan 8.150 nan 0.000 0.446 341 K N -0.692 119.748 120.400 0.066 0.000 2.362 341 K HA -0.041 4.279 4.320 -0.000 0.000 0.200 341 K C 1.781 178.411 176.600 0.050 0.000 1.046 341 K CA 0.676 56.998 56.287 0.059 0.000 0.952 341 K CB -0.218 32.315 32.500 0.055 0.000 0.753 341 K HN 0.477 nan 8.250 nan 0.000 0.466 342 G N 0.893 109.719 108.800 0.043 0.000 2.572 342 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.216 342 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.216 342 G C 0.455 175.369 174.900 0.024 0.000 1.133 342 G CA -0.229 44.895 45.100 0.040 0.000 0.791 342 G HN 0.096 nan 8.290 nan 0.000 0.538 343 L N 1.573 122.810 121.223 0.022 0.000 2.628 343 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 343 L C 1.240 178.111 176.870 0.000 0.000 1.209 343 L CA -0.199 54.636 54.840 -0.008 0.000 0.930 343 L CB 1.104 43.170 42.059 0.012 0.000 1.183 343 L HN 0.096 nan 8.230 nan 0.000 0.492 344 S N -0.216 115.464 115.700 -0.033 0.000 3.148 344 S HA 0.122 4.592 4.470 -0.000 0.000 0.246 344 S C 0.351 174.939 174.600 -0.021 0.000 1.041 344 S CA 0.382 58.575 58.200 -0.012 0.000 0.813 344 S CB 0.910 64.096 63.200 -0.023 0.000 0.813 344 S HN 0.816 nan 8.310 nan 0.000 0.546 345 T N -0.227 114.289 114.554 -0.062 0.000 2.906 345 T HA 0.718 5.068 4.350 -0.000 0.000 0.295 345 T C -1.419 173.223 174.700 -0.096 0.000 1.061 345 T CA -0.505 61.557 62.100 -0.064 0.000 1.000 345 T CB 2.165 70.995 68.868 -0.064 0.000 1.103 345 T HN 0.294 nan 8.240 nan 0.000 0.486 346 H N 0.330 119.276 119.070 -0.206 0.000 3.128 346 H HA 0.343 4.899 4.556 -0.000 0.000 0.336 346 H C -0.437 174.810 175.328 -0.134 0.000 1.026 346 H CA -0.243 55.641 56.048 -0.274 0.000 1.376 346 H CB 1.124 30.635 29.762 -0.418 0.000 1.882 346 H HN 0.978 nan 8.280 nan 0.000 0.479 347 E N 3.640 123.504 120.200 -0.560 0.000 2.328 347 E HA -0.271 4.079 4.350 -0.000 0.000 0.233 347 E C 0.798 177.314 176.600 -0.140 0.000 1.219 347 E CA 1.044 57.244 56.400 -0.333 0.000 0.717 347 E CB -1.355 28.088 29.700 -0.428 0.000 1.210 347 E HN 1.175 nan 8.360 nan 0.000 0.381 348 G N -1.646 107.091 108.800 -0.105 0.000 2.175 348 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 348 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 348 G C 0.186 175.055 174.900 -0.051 0.000 0.982 348 G CA 0.101 45.162 45.100 -0.065 0.000 0.641 348 G HN 0.941 nan 8.290 nan 0.000 0.527 349 A N -0.012 122.777 122.820 -0.051 0.000 2.276 349 A HA 0.785 5.105 4.320 -0.000 0.000 0.316 349 A C -0.064 177.510 177.584 -0.016 0.000 1.229 349 A CA -0.553 51.466 52.037 -0.031 0.000 0.851 349 A CB 1.242 20.227 19.000 -0.024 0.000 1.165 349 A HN 1.260 nan 8.150 nan 0.000 0.513 350 L N 3.480 124.708 121.223 0.007 0.000 2.325 350 L HA 0.330 4.670 4.340 -0.000 0.000 0.284 350 L C 0.284 177.220 176.870 0.109 0.000 1.089 350 L CA 0.265 55.139 54.840 0.057 0.000 0.836 350 L CB 0.178 42.287 42.059 0.083 0.000 1.184 350 L HN 0.722 nan 8.230 nan 0.000 0.444 351 L N 3.052 124.341 121.223 0.109 0.000 2.607 351 L HA 0.261 4.601 4.340 -0.000 0.000 0.228 351 L C 0.773 177.839 176.870 0.327 0.000 1.123 351 L CA 0.063 54.995 54.840 0.153 0.000 0.890 351 L CB -0.028 42.066 42.059 0.059 0.000 1.103 351 L HN 0.658 nan 8.230 nan 0.000 0.468 352 S N 0.009 115.872 115.700 0.272 0.000 2.429 352 S HA 0.139 4.609 4.470 -0.000 0.000 0.302 352 S C 0.946 175.570 174.600 0.040 0.000 1.115 352 S CA -0.576 57.719 58.200 0.158 0.000 1.095 352 S CB 1.512 64.754 63.200 0.069 0.000 0.987 352 S HN 0.312 nan 8.310 nan 0.000 0.474 353 E N 4.088 124.080 120.200 -0.346 0.000 2.072 353 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 353 E C 1.907 178.284 176.600 -0.373 0.000 0.985 353 E CA 0.923 56.780 56.400 -0.904 0.000 0.801 353 E CB 0.079 29.069 29.700 -1.184 0.000 0.750 353 E HN 0.701 nan 8.360 nan 0.000 0.452 354 R N -0.226 120.152 120.500 -0.203 0.000 2.073 354 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 354 R C 2.403 178.668 176.300 -0.058 0.000 1.134 354 R CA 1.317 57.354 56.100 -0.105 0.000 0.952 354 R CB -0.248 30.017 30.300 -0.059 0.000 0.850 354 R HN 0.084 nan 8.270 nan 0.000 0.433 355 V N 0.791 120.686 119.914 -0.031 0.000 2.343 355 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 355 V C 2.331 178.429 176.094 0.006 0.000 1.051 355 V CA 1.970 64.271 62.300 0.002 0.000 1.036 355 V CB -0.719 31.117 31.823 0.022 0.000 0.654 355 V HN 0.461 nan 8.190 nan 0.000 0.451 356 A N -0.236 122.588 122.820 0.007 0.000 1.883 356 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 356 A C 2.417 180.006 177.584 0.008 0.000 1.186 356 A CA 2.662 54.721 52.037 0.038 0.000 0.624 356 A CB -1.079 17.985 19.000 0.107 0.000 0.822 356 A HN 0.497 nan 8.150 nan 0.000 0.444 357 T N 0.126 114.658 114.554 -0.036 0.000 2.708 357 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 357 T C 1.542 176.234 174.700 -0.012 0.000 1.037 357 T CA 1.529 63.612 62.100 -0.029 0.000 1.146 357 T CB -0.435 68.399 68.868 -0.056 0.000 0.865 357 T HN 0.442 nan 8.240 nan 0.000 0.435 358 D N 0.911 121.304 120.400 -0.012 0.000 2.144 358 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 358 D C 1.924 178.228 176.300 0.006 0.000 0.984 358 D CA 0.806 54.805 54.000 -0.001 0.000 0.834 358 D CB -0.119 40.682 40.800 0.002 0.000 0.955 358 D HN 0.333 nan 8.370 nan 0.000 0.465 359 L N -0.938 120.290 121.223 0.009 0.000 2.477 359 L HA 0.187 4.527 4.340 -0.000 0.000 0.220 359 L C 1.108 177.985 176.870 0.012 0.000 1.106 359 L CA 0.381 55.228 54.840 0.011 0.000 0.851 359 L CB 0.102 42.169 42.059 0.013 0.000 0.994 359 L HN 0.072 nan 8.230 nan 0.000 0.462 360 G N 1.401 110.210 108.800 0.014 0.000 2.248 360 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.263 360 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.263 360 G C -0.322 174.591 174.900 0.021 0.000 1.082 360 G CA 0.060 45.170 45.100 0.016 0.000 0.863 360 G HN 0.102 nan 8.290 nan 0.000 0.495 361 V N 0.161 120.094 119.914 0.031 0.000 2.769 361 V HA 0.608 4.728 4.120 -0.000 0.000 0.312 361 V C -1.732 174.401 176.094 0.065 0.000 1.061 361 V CA -1.875 60.448 62.300 0.037 0.000 0.931 361 V CB 2.149 33.991 31.823 0.031 0.000 1.010 361 V HN 0.180 nan 8.190 nan 0.000 0.433 362 P HA 0.111 nan 4.420 nan 0.000 0.266 362 P C -1.052 176.332 177.300 0.139 0.000 1.195 362 P CA 0.197 63.349 63.100 0.085 0.000 0.768 362 P CB 0.188 31.913 31.700 0.042 0.000 0.838 363 F N 2.367 122.320 119.950 0.006 0.000 2.436 363 F HA 0.449 4.976 4.527 0.000 0.000 0.340 363 F C -0.454 175.354 175.800 0.013 0.000 1.113 363 F CA -0.279 57.726 58.000 0.008 0.000 1.022 363 F CB 1.198 40.204 39.000 0.010 0.000 1.128 363 F HN 0.108 nan 8.300 nan 0.000 0.466 364 T N 4.654 118.808 114.554 -0.666 0.000 2.771 364 T HA 0.168 4.518 4.350 -0.000 0.000 0.281 364 T C -0.634 173.466 174.700 -1.000 0.000 0.982 364 T CA -0.511 61.184 62.100 -0.674 0.000 0.978 364 T CB 1.209 69.919 68.868 -0.263 0.000 0.930 364 T HN 0.573 nan 8.240 nan 0.000 0.447 365 E N 4.770 124.487 120.200 -0.806 0.000 2.480 365 E HA 0.055 4.405 4.350 -0.000 0.000 0.258 365 E C -1.248 175.259 176.600 -0.154 0.000 0.984 365 E CA -1.609 54.530 56.400 -0.435 0.000 0.930 365 E CB 0.721 30.311 29.700 -0.183 0.000 0.936 365 E HN 0.254 nan 8.360 nan 0.000 0.466 366 P HA -0.209 nan 4.420 nan 0.000 0.218 366 P C 0.644 177.977 177.300 0.056 0.000 1.149 366 P CA 1.289 64.421 63.100 0.053 0.000 0.817 366 P CB 0.172 31.939 31.700 0.110 0.000 0.785 367 A N 0.725 123.574 122.820 0.048 0.000 2.070 367 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 367 A C 2.440 180.036 177.584 0.022 0.000 1.159 367 A CA 1.961 54.022 52.037 0.040 0.000 0.656 367 A CB -1.367 17.657 19.000 0.040 0.000 0.800 367 A HN 0.406 nan 8.150 nan 0.000 0.453 368 S N 0.146 115.850 115.700 0.007 0.000 2.371 368 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 368 S C 1.721 176.348 174.600 0.045 0.000 1.029 368 S CA 1.411 59.614 58.200 0.005 0.000 0.978 368 S CB -1.189 61.999 63.200 -0.020 0.000 0.833 368 S HN 0.951 nan 8.310 nan 0.000 0.466 369 V N -0.730 119.231 119.914 0.079 0.000 3.306 369 V HA 0.336 4.456 4.120 -0.000 0.000 0.264 369 V C 1.859 178.024 176.094 0.118 0.000 1.149 369 V CA 0.781 63.171 62.300 0.151 0.000 1.143 369 V CB -0.980 30.970 31.823 0.211 0.000 0.767 369 V HN 0.470 nan 8.190 nan 0.000 0.476 370 L N 0.702 121.963 121.223 0.062 0.000 2.616 370 L HA 0.561 4.901 4.340 -0.000 0.000 0.229 370 L C 1.633 178.476 176.870 -0.045 0.000 1.110 370 L CA 0.272 55.105 54.840 -0.012 0.000 0.884 370 L CB -0.200 41.876 42.059 0.029 0.000 1.115 370 L HN 0.299 nan 8.230 nan 0.000 0.481 371 A N -0.237 122.568 122.820 -0.024 0.000 2.561 371 A HA 0.050 4.370 4.320 -0.000 0.000 0.234 371 A C -0.304 177.203 177.584 -0.129 0.000 1.055 371 A CA 0.144 52.148 52.037 -0.055 0.000 0.756 371 A CB -0.226 18.711 19.000 -0.105 0.000 0.986 371 A HN 0.275 nan 8.150 nan 0.000 0.505 372 H N 0.146 119.134 119.070 -0.137 0.000 2.546 372 H HA 0.539 5.095 4.556 -0.000 0.000 0.365 372 H C 0.005 175.185 175.328 -0.247 0.000 1.220 372 H CA 0.815 56.806 56.048 -0.095 0.000 1.386 372 H CB 0.632 30.361 29.762 -0.055 0.000 1.510 372 H HN 0.863 nan 8.280 nan 0.000 0.591 373 H N 0.000 119.117 119.070 0.078 0.000 2.539 373 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 373 H CA 0.000 56.072 56.048 0.040 0.000 1.023 373 H CB 0.000 29.762 29.762 0.001 0.000 1.292 373 H HN 0.000 nan 8.280 nan 0.000 0.496