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 2vhx_1_D 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 XXXAKAPKLV DATA SEQUENCE SNSLVAHMKP GAVLVDIAID QGGCFEGSRP TTYDHPTFAV HDTLFYCVAN DATA SEQUENCE MPASVPKTST YALTNATMPY VLELADHGWR AACRSNPALA KGLSTHEGAL DATA SEQUENCE LSERVATDLG VPFTEPASVL 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 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.385 55.300 0.142 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 R N 0.948 121.469 120.500 0.035 0.000 2.294 2 R HA 0.757 5.097 4.340 0.000 0.000 0.319 2 R C -1.367 174.917 176.300 -0.027 0.000 0.984 2 R CA -0.676 55.431 56.100 0.012 0.000 0.861 2 R CB 1.929 32.234 30.300 0.009 0.000 1.104 2 R HN 0.505 nan 8.270 nan 0.000 0.451 3 V N 2.462 122.349 119.914 -0.045 0.000 2.398 3 V HA 0.603 4.723 4.120 0.000 0.000 0.286 3 V C 0.462 176.498 176.094 -0.096 0.000 1.026 3 V CA -0.774 61.480 62.300 -0.077 0.000 0.868 3 V CB 1.754 33.526 31.823 -0.085 0.000 0.982 3 V HN 0.920 nan 8.190 nan 0.000 0.443 4 G N 4.141 112.863 108.800 -0.129 0.000 2.461 4 G HA2 0.753 4.713 3.960 0.000 0.000 0.323 4 G HA3 0.753 4.713 3.960 0.000 0.000 0.323 4 G C -1.293 173.466 174.900 -0.234 0.000 1.229 4 G CA -0.492 44.503 45.100 -0.176 0.000 0.941 4 G HN 0.544 nan 8.290 nan 0.000 0.477 5 I N 3.763 124.188 120.570 -0.241 0.000 2.448 5 I HA 0.338 4.508 4.170 0.000 0.000 0.281 5 I C -2.196 173.784 176.117 -0.228 0.000 1.027 5 I CA -1.928 59.224 61.300 -0.247 0.000 1.111 5 I CB 2.626 40.479 38.000 -0.246 0.000 1.236 5 I HN 0.267 nan 8.210 nan 0.000 0.452 6 P HA 0.322 nan 4.420 nan 0.000 0.280 6 P C -0.402 176.876 177.300 -0.036 0.000 1.272 6 P CA -0.458 62.565 63.100 -0.128 0.000 0.819 6 P CB 0.717 32.325 31.700 -0.153 0.000 1.122 7 T N 1.399 115.972 114.554 0.032 0.000 2.919 7 T HA 0.098 4.448 4.350 0.000 0.000 0.302 7 T C 0.391 175.136 174.700 0.076 0.000 1.031 7 T CA -0.117 62.020 62.100 0.062 0.000 1.127 7 T CB -0.024 68.891 68.868 0.077 0.000 0.952 7 T HN 0.310 nan 8.240 nan 0.000 0.540 8 E N 1.955 122.197 120.200 0.071 0.000 2.373 8 E HA 0.137 4.487 4.350 0.000 0.000 0.267 8 E C 1.096 177.724 176.600 0.047 0.000 1.032 8 E CA 0.066 56.505 56.400 0.064 0.000 0.889 8 E CB 1.078 30.809 29.700 0.052 0.000 0.984 8 E HN 0.841 nan 8.360 nan 0.000 0.425 9 T N -0.994 113.587 114.554 0.046 0.000 2.975 9 T HA 0.155 4.505 4.350 0.000 0.000 0.257 9 T C 0.709 175.401 174.700 -0.013 0.000 1.003 9 T CA -0.310 61.804 62.100 0.023 0.000 0.932 9 T CB 0.453 69.344 68.868 0.039 0.000 1.087 9 T HN 0.097 nan 8.240 nan 0.000 0.512 10 K N 2.824 123.215 120.400 -0.014 0.000 2.485 10 K HA 0.084 4.404 4.320 0.000 0.000 0.277 10 K C 0.396 176.946 176.600 -0.084 0.000 0.990 10 K CA -0.157 56.110 56.287 -0.034 0.000 0.994 10 K CB 0.275 32.767 32.500 -0.013 0.000 0.906 10 K HN 0.301 nan 8.250 nan 0.000 0.488 11 N N 3.010 121.667 118.700 -0.071 0.000 2.412 11 N HA -0.132 4.608 4.740 0.000 0.000 0.258 11 N C -0.455 174.962 175.510 -0.154 0.000 1.236 11 N CA 0.439 53.433 53.050 -0.094 0.000 0.882 11 N CB 0.246 38.708 38.487 -0.042 0.000 1.066 11 N HN 0.582 nan 8.380 nan 0.000 0.465 12 N N 0.523 119.035 118.700 -0.313 0.000 2.753 12 N HA -0.231 4.509 4.740 0.000 0.000 0.251 12 N C -0.957 174.080 175.510 -0.788 0.000 1.097 12 N CA 0.865 53.558 53.050 -0.594 0.000 0.786 12 N CB -0.809 37.589 38.487 -0.148 0.000 1.137 12 N HN 0.693 nan 8.380 nan 0.000 0.566 13 E N -0.065 119.776 120.200 -0.599 0.000 2.081 13 E HA 0.373 4.723 4.350 0.000 0.000 0.281 13 E C -0.014 176.332 176.600 -0.423 0.000 0.986 13 E CA -0.248 55.937 56.400 -0.359 0.000 0.796 13 E CB 0.000 29.629 29.700 -0.119 0.000 1.085 13 E HN 0.218 nan 8.360 nan 0.000 0.398 14 F N 2.503 122.476 119.950 0.039 0.000 2.706 14 F HA 0.341 4.868 4.527 0.000 0.000 0.313 14 F C 1.032 176.865 175.800 0.056 0.000 1.096 14 F CA -0.606 57.415 58.000 0.035 0.000 1.219 14 F CB 0.478 39.481 39.000 0.006 0.000 1.051 14 F HN 0.113 nan 8.300 nan 0.000 0.568 15 R N 0.616 121.241 120.500 0.209 0.000 2.726 15 R HA 0.474 4.814 4.340 0.000 0.000 0.272 15 R C -0.612 175.775 176.300 0.145 0.000 1.097 15 R CA -0.303 55.900 56.100 0.172 0.000 1.198 15 R CB 1.489 31.885 30.300 0.160 0.000 1.114 15 R HN -0.011 nan 8.270 nan 0.000 0.550 16 V N -0.200 119.790 119.914 0.126 0.000 3.007 16 V HA 0.492 4.612 4.120 0.000 0.000 0.311 16 V C -0.318 175.817 176.094 0.068 0.000 1.120 16 V CA -0.348 62.017 62.300 0.109 0.000 0.980 16 V CB 2.092 34.019 31.823 0.174 0.000 1.033 16 V HN 0.879 nan 8.190 nan 0.000 0.429 17 A N 5.627 128.465 122.820 0.030 0.000 2.337 17 A HA 0.572 4.892 4.320 0.000 0.000 0.227 17 A C 0.295 177.862 177.584 -0.028 0.000 1.259 17 A CA 0.371 52.411 52.037 0.006 0.000 0.870 17 A CB -0.514 18.491 19.000 0.007 0.000 0.927 17 A HN 0.835 nan 8.150 nan 0.000 0.497 18 I N -0.968 119.594 120.570 -0.012 0.000 2.908 18 I HA 0.352 4.522 4.170 0.000 0.000 0.300 18 I C -0.484 175.691 176.117 0.097 0.000 1.385 18 I CA -0.495 60.800 61.300 -0.009 0.000 1.004 18 I CB 2.431 40.401 38.000 -0.051 0.000 1.309 18 I HN 0.175 nan 8.210 nan 0.000 0.449 19 T N 1.501 116.070 114.554 0.025 0.000 2.949 19 T HA 0.538 4.888 4.350 0.000 0.000 0.287 19 T C -2.353 172.449 174.700 0.171 0.000 1.034 19 T CA -1.826 60.272 62.100 -0.003 0.000 1.018 19 T CB 1.813 70.391 68.868 -0.483 0.000 1.135 19 T HN 0.285 nan 8.240 nan 0.000 0.532 20 P HA -0.132 nan 4.420 nan 0.000 0.217 20 P C 1.680 179.045 177.300 0.109 0.000 1.151 20 P CA 1.852 65.042 63.100 0.150 0.000 0.849 20 P CB -0.291 31.435 31.700 0.043 0.000 0.787 21 A N -0.298 122.572 122.820 0.084 0.000 1.883 21 A HA -0.149 4.171 4.320 0.000 0.000 0.217 21 A C 2.514 180.133 177.584 0.057 0.000 1.186 21 A CA 2.260 54.341 52.037 0.074 0.000 0.624 21 A CB -1.905 17.149 19.000 0.089 0.000 0.822 21 A HN 0.299 nan 8.150 nan 0.000 0.444 22 G N -0.933 107.894 108.800 0.045 0.000 2.422 22 G HA2 -0.046 3.914 3.960 0.000 0.000 0.218 22 G HA3 -0.046 3.914 3.960 0.000 0.000 0.218 22 G C 1.481 176.408 174.900 0.046 0.000 1.140 22 G CA 1.142 46.263 45.100 0.035 0.000 0.775 22 G HN 0.326 nan 8.290 nan 0.000 0.545 23 V N 1.481 121.437 119.914 0.070 0.000 2.307 23 V HA -0.109 4.011 4.120 0.000 0.000 0.245 23 V C 3.320 179.452 176.094 0.062 0.000 1.045 23 V CA 1.955 64.294 62.300 0.066 0.000 1.024 23 V CB -0.810 31.082 31.823 0.116 0.000 0.651 23 V HN 0.459 nan 8.190 nan 0.000 0.449 24 A N -0.023 122.837 122.820 0.067 0.000 1.908 24 A HA -0.283 4.037 4.320 0.000 0.000 0.218 24 A C 2.197 179.808 177.584 0.044 0.000 1.181 24 A CA 2.267 54.336 52.037 0.053 0.000 0.627 24 A CB -0.512 18.519 19.000 0.051 0.000 0.818 24 A HN 0.564 nan 8.150 nan 0.000 0.445 25 E N 0.066 120.294 120.200 0.046 0.000 2.047 25 E HA -0.084 4.266 4.350 0.000 0.000 0.191 25 E C 1.860 178.496 176.600 0.060 0.000 0.987 25 E CA 1.134 57.560 56.400 0.043 0.000 0.799 25 E CB -0.428 29.295 29.700 0.038 0.000 0.752 25 E HN 0.567 nan 8.360 nan 0.000 0.449 26 L N -0.025 121.243 121.223 0.075 0.000 2.012 26 L HA -0.213 4.127 4.340 0.000 0.000 0.210 26 L C 2.528 179.474 176.870 0.127 0.000 1.073 26 L CA 1.846 56.767 54.840 0.136 0.000 0.748 26 L CB -0.721 41.391 42.059 0.089 0.000 0.891 26 L HN 0.212 nan 8.230 nan 0.000 0.431 27 T N -1.096 113.500 114.554 0.070 0.000 2.746 27 T HA -0.238 4.113 4.350 0.000 0.000 0.267 27 T C 2.023 176.725 174.700 0.003 0.000 1.039 27 T CA 1.216 63.338 62.100 0.036 0.000 1.142 27 T CB -0.212 68.676 68.868 0.034 0.000 0.866 27 T HN 0.233 nan 8.240 nan 0.000 0.444 28 R N 0.837 121.343 120.500 0.010 0.000 2.127 28 R HA -0.032 4.308 4.340 0.000 0.000 0.238 28 R C 1.972 178.251 176.300 -0.036 0.000 1.134 28 R CA 1.175 57.271 56.100 -0.006 0.000 0.975 28 R CB -0.004 30.300 30.300 0.007 0.000 0.865 28 R HN 0.319 nan 8.270 nan 0.000 0.447 29 R N -1.025 119.449 120.500 -0.043 0.000 2.310 29 R HA 0.089 4.429 4.340 0.000 0.000 0.202 29 R C 0.834 176.939 176.300 -0.325 0.000 0.933 29 R CA 0.592 56.614 56.100 -0.129 0.000 1.054 29 R CB 0.615 30.892 30.300 -0.037 0.000 0.985 29 R HN 0.457 nan 8.270 nan 0.000 0.489 30 G N 1.165 109.824 108.800 -0.235 0.000 2.141 30 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 30 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 30 G C -0.122 174.603 174.900 -0.292 0.000 0.982 30 G CA -0.254 44.699 45.100 -0.245 0.000 0.662 30 G HN 0.373 nan 8.290 nan 0.000 0.527 31 H N 0.428 119.483 119.070 -0.024 0.000 2.505 31 H HA 0.480 5.036 4.556 0.000 0.000 0.351 31 H C 0.175 175.491 175.328 -0.020 0.000 1.151 31 H CA -0.158 55.876 56.048 -0.025 0.000 1.339 31 H CB 1.220 30.965 29.762 -0.029 0.000 1.483 31 H HN 0.417 nan 8.280 nan 0.000 0.558 32 E N 1.664 121.931 120.200 0.112 0.000 2.146 32 E HA 0.303 4.653 4.350 0.000 0.000 0.282 32 E C -0.970 175.648 176.600 0.030 0.000 0.989 32 E CA -0.628 55.801 56.400 0.049 0.000 0.799 32 E CB 0.911 30.631 29.700 0.032 0.000 1.088 32 E HN 0.213 nan 8.360 nan 0.000 0.397 33 V N 6.178 126.097 119.914 0.007 0.000 2.398 33 V HA 0.346 4.466 4.120 0.000 0.000 0.286 33 V C -0.174 175.883 176.094 -0.061 0.000 1.026 33 V CA -0.683 61.597 62.300 -0.034 0.000 0.868 33 V CB 1.101 32.901 31.823 -0.039 0.000 0.982 33 V HN 0.567 nan 8.190 nan 0.000 0.443 34 L N 6.403 127.573 121.223 -0.087 0.000 2.333 34 L HA 0.679 5.019 4.340 0.000 0.000 0.280 34 L C -0.721 176.058 176.870 -0.153 0.000 1.004 34 L CA -0.337 54.447 54.840 -0.093 0.000 0.820 34 L CB 1.756 43.776 42.059 -0.065 0.000 1.247 34 L HN 0.472 nan 8.230 nan 0.000 0.416 35 I N 2.382 122.853 120.570 -0.165 0.000 2.582 35 I HA 0.251 4.421 4.170 0.000 0.000 0.292 35 I C -0.265 175.777 176.117 -0.126 0.000 1.066 35 I CA -0.575 60.583 61.300 -0.238 0.000 1.053 35 I CB 2.450 40.159 38.000 -0.485 0.000 1.241 35 I HN 0.637 nan 8.210 nan 0.000 0.421 36 Q N 4.222 123.965 119.800 -0.096 0.000 2.289 36 Q HA 0.360 4.700 4.340 0.000 0.000 0.273 36 Q C 0.061 176.069 176.000 0.012 0.000 1.029 36 Q CA -0.472 55.318 55.803 -0.021 0.000 0.896 36 Q CB 1.121 29.861 28.738 0.004 0.000 1.182 36 Q HN 0.773 nan 8.270 nan 0.000 0.385 37 A N 3.419 126.260 122.820 0.035 0.000 2.580 37 A HA 0.300 4.620 4.320 0.000 0.000 0.244 37 A C 1.232 178.864 177.584 0.081 0.000 1.045 37 A CA 0.869 52.944 52.037 0.064 0.000 0.761 37 A CB -0.663 18.370 19.000 0.055 0.000 0.962 37 A HN 1.311 nan 8.150 nan 0.000 0.512 38 G N 1.102 109.970 108.800 0.114 0.000 2.199 38 G HA2 -0.035 3.925 3.960 0.000 0.000 0.254 38 G HA3 -0.035 3.925 3.960 0.000 0.000 0.254 38 G C 1.276 176.264 174.900 0.147 0.000 0.982 38 G CA 1.134 46.305 45.100 0.119 0.000 0.632 38 G HN 2.075 nan 8.290 nan 0.000 0.529 39 A N 0.208 123.120 122.820 0.154 0.000 1.986 39 A HA 0.269 4.589 4.320 0.000 0.000 0.220 39 A C 2.572 180.300 177.584 0.239 0.000 1.171 39 A CA 2.387 54.514 52.037 0.149 0.000 0.640 39 A CB -0.660 18.371 19.000 0.052 0.000 0.811 39 A HN 1.678 nan 8.150 nan 0.000 0.451 40 G N -1.421 107.605 108.800 0.378 0.000 3.088 40 G HA2 0.164 4.124 3.960 0.000 0.000 0.217 40 G HA3 0.164 4.124 3.960 0.000 0.000 0.217 40 G C 1.115 176.090 174.900 0.124 0.000 1.159 40 G CA 0.519 45.813 45.100 0.323 0.000 0.760 40 G HN 0.624 nan 8.290 nan 0.000 0.550 41 E N 0.464 120.736 120.200 0.120 0.000 2.150 41 E HA -0.027 4.323 4.350 0.000 0.000 0.193 41 E C 2.625 179.256 176.600 0.051 0.000 0.985 41 E CA 0.565 57.003 56.400 0.063 0.000 0.814 41 E CB -0.072 29.666 29.700 0.064 0.000 0.752 41 E HN 0.357 nan 8.360 nan 0.000 0.466 42 G N 0.447 109.316 108.800 0.114 0.000 2.448 42 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 42 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 42 G C 1.402 176.332 174.900 0.050 0.000 1.127 42 G CA 0.617 45.784 45.100 0.112 0.000 0.766 42 G HN 0.124 nan 8.290 nan 0.000 0.552 43 S N -0.007 115.742 115.700 0.081 0.000 2.575 43 S HA 0.507 4.977 4.470 0.000 0.000 0.237 43 S C 1.266 175.895 174.600 0.047 0.000 0.975 43 S CA 0.400 58.649 58.200 0.081 0.000 0.960 43 S CB 0.384 63.656 63.200 0.121 0.000 0.822 43 S HN 1.187 nan 8.310 nan 0.000 0.472 44 A N 1.112 123.933 122.820 0.002 0.000 2.799 44 A HA -0.210 4.111 4.320 0.000 0.000 0.287 44 A C 0.180 177.738 177.584 -0.043 0.000 1.484 44 A CA 0.702 52.725 52.037 -0.023 0.000 0.813 44 A CB -2.267 16.715 19.000 -0.029 0.000 1.009 44 A HN 0.565 nan 8.150 nan 0.000 0.545 45 I N 1.666 122.187 120.570 -0.083 0.000 2.312 45 I HA 0.334 4.504 4.170 0.000 0.000 0.290 45 I C 1.086 177.048 176.117 -0.258 0.000 1.008 45 I CA 0.193 61.339 61.300 -0.256 0.000 1.226 45 I CB 1.565 39.244 38.000 -0.534 0.000 1.371 45 I HN 0.484 nan 8.210 nan 0.000 0.468 46 T N 0.168 114.602 114.554 -0.200 0.000 2.882 46 T HA 0.149 4.499 4.350 0.000 0.000 0.287 46 T C 0.826 175.487 174.700 -0.064 0.000 1.014 46 T CA -0.666 61.379 62.100 -0.092 0.000 1.049 46 T CB 1.307 70.145 68.868 -0.049 0.000 1.001 46 T HN 0.444 nan 8.240 nan 0.000 0.525 47 D N 1.260 121.702 120.400 0.069 0.000 2.158 47 D HA -0.097 4.543 4.640 0.000 0.000 0.197 47 D C 2.302 178.674 176.300 0.120 0.000 0.995 47 D CA 1.783 55.882 54.000 0.165 0.000 0.846 47 D CB -0.765 40.111 40.800 0.127 0.000 0.941 47 D HN 0.767 nan 8.370 nan 0.000 0.456 48 A N 1.032 123.882 122.820 0.051 0.000 1.933 48 A HA -0.193 4.127 4.320 0.000 0.000 0.218 48 A C 1.824 179.422 177.584 0.024 0.000 1.175 48 A CA 1.676 53.735 52.037 0.037 0.000 0.628 48 A CB -0.366 18.644 19.000 0.016 0.000 0.814 48 A HN 0.040 nan 8.150 nan 0.000 0.444 49 D N -0.597 119.781 120.400 -0.037 0.000 2.104 49 D HA -0.148 4.492 4.640 0.000 0.000 0.194 49 D C 1.698 177.990 176.300 -0.014 0.000 0.994 49 D CA 1.228 55.178 54.000 -0.083 0.000 0.830 49 D CB -0.510 40.162 40.800 -0.214 0.000 0.959 49 D HN 0.594 nan 8.370 nan 0.000 0.452 50 F N 0.948 120.909 119.950 0.018 0.000 2.134 50 F HA -0.125 4.402 4.527 0.000 0.000 0.299 50 F C 2.549 178.356 175.800 0.011 0.000 1.097 50 F CA 0.714 58.721 58.000 0.011 0.000 1.264 50 F CB 0.071 39.075 39.000 0.007 0.000 1.001 50 F HN -0.125 nan 8.300 nan 0.000 0.479 51 K N 0.662 121.188 120.400 0.210 0.000 2.057 51 K HA -0.140 4.180 4.320 0.000 0.000 0.206 51 K C 2.243 178.895 176.600 0.086 0.000 1.050 51 K CA 1.043 57.402 56.287 0.120 0.000 0.935 51 K CB -0.274 32.279 32.500 0.089 0.000 0.715 51 K HN 0.181 nan 8.250 nan 0.000 0.439 52 A N 1.056 123.920 122.820 0.073 0.000 1.948 52 A HA -0.151 4.169 4.320 0.000 0.000 0.220 52 A C 2.199 179.818 177.584 0.058 0.000 1.177 52 A CA 1.976 54.044 52.037 0.052 0.000 0.636 52 A CB -0.672 18.349 19.000 0.036 0.000 0.815 52 A HN 0.469 nan 8.150 nan 0.000 0.449 53 A N -2.277 120.594 122.820 0.084 0.000 2.167 53 A HA 0.391 4.711 4.320 0.000 0.000 0.214 53 A C 1.756 179.385 177.584 0.075 0.000 1.151 53 A CA 1.422 53.511 52.037 0.087 0.000 0.735 53 A CB -0.652 18.424 19.000 0.126 0.000 0.802 53 A HN 1.873 nan 8.150 nan 0.000 0.467 54 G N -2.735 106.107 108.800 0.071 0.000 2.183 54 G HA2 0.223 4.183 3.960 0.000 0.000 0.168 54 G HA3 0.223 4.183 3.960 0.000 0.000 0.168 54 G C 0.279 175.205 174.900 0.042 0.000 1.008 54 G CA 0.037 45.166 45.100 0.049 0.000 0.677 54 G HN 1.389 nan 8.290 nan 0.000 0.498 55 A N 0.049 122.902 122.820 0.054 0.000 2.340 55 A HA 0.707 5.027 4.320 0.000 0.000 0.268 55 A C 0.492 178.084 177.584 0.013 0.000 1.100 55 A CA 0.262 52.307 52.037 0.014 0.000 0.803 55 A CB 0.626 19.616 19.000 -0.018 0.000 1.043 55 A HN 0.564 nan 8.150 nan 0.000 0.488 56 Q N 1.710 121.504 119.800 -0.009 0.000 2.294 56 Q HA 0.358 4.698 4.340 0.000 0.000 0.257 56 Q C -1.237 174.753 176.000 -0.017 0.000 0.955 56 Q CA -0.533 55.268 55.803 -0.004 0.000 0.936 56 Q CB 0.498 29.233 28.738 -0.004 0.000 1.188 56 Q HN 0.603 nan 8.270 nan 0.000 0.420 57 L N 5.527 126.754 121.223 0.006 0.000 2.265 57 L HA 0.362 4.702 4.340 0.000 0.000 0.288 57 L C -0.111 176.764 176.870 0.009 0.000 1.058 57 L CA -0.145 54.700 54.840 0.009 0.000 0.809 57 L CB 0.941 43.026 42.059 0.043 0.000 1.179 57 L HN 0.550 nan 8.230 nan 0.000 0.429 58 V N 0.734 120.649 119.914 0.002 0.000 2.680 58 V HA 0.769 4.889 4.120 0.000 0.000 0.309 58 V C 0.898 177.005 176.094 0.022 0.000 1.052 58 V CA -0.259 62.048 62.300 0.011 0.000 0.908 58 V CB 1.538 33.365 31.823 0.008 0.000 1.001 58 V HN 0.768 nan 8.190 nan 0.000 0.431 59 G N 3.086 111.903 108.800 0.028 0.000 2.408 59 G HA2 0.117 4.078 3.960 0.000 0.000 0.217 59 G HA3 0.117 4.078 3.960 0.000 0.000 0.217 59 G C 0.678 175.602 174.900 0.040 0.000 1.150 59 G CA 1.201 46.321 45.100 0.033 0.000 0.776 59 G HN 1.306 nan 8.290 nan 0.000 0.542 60 T N -3.761 110.820 114.554 0.045 0.000 2.887 60 T HA 0.683 5.033 4.350 0.000 0.000 0.288 60 T C 1.259 176.010 174.700 0.086 0.000 1.021 60 T CA 0.178 62.314 62.100 0.059 0.000 1.000 60 T CB 2.064 70.964 68.868 0.053 0.000 1.034 60 T HN 0.245 nan 8.240 nan 0.000 0.467 61 A N 1.753 124.643 122.820 0.117 0.000 1.892 61 A HA -0.144 4.176 4.320 0.000 0.000 0.218 61 A C 1.947 179.704 177.584 0.289 0.000 1.188 61 A CA 2.111 54.276 52.037 0.213 0.000 0.631 61 A CB -1.171 17.972 19.000 0.238 0.000 0.822 61 A HN 0.912 nan 8.150 nan 0.000 0.447 62 D N -1.001 119.504 120.400 0.175 0.000 2.116 62 D HA -0.210 4.430 4.640 0.000 0.000 0.193 62 D C 2.062 178.458 176.300 0.160 0.000 0.998 62 D CA 1.733 55.820 54.000 0.145 0.000 0.836 62 D CB -0.414 40.425 40.800 0.065 0.000 0.951 62 D HN 0.706 nan 8.370 nan 0.000 0.449 63 Q N 0.194 120.063 119.800 0.114 0.000 2.084 63 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 63 Q C 2.170 178.223 176.000 0.089 0.000 0.978 63 Q CA 1.073 56.928 55.803 0.086 0.000 0.844 63 Q CB 0.122 28.893 28.738 0.055 0.000 0.898 63 Q HN 0.114 nan 8.270 nan 0.000 0.426 64 V N -0.410 119.554 119.914 0.084 0.000 2.255 64 V HA -0.275 3.846 4.120 0.000 0.000 0.247 64 V C 1.712 177.823 176.094 0.029 0.000 1.051 64 V CA 2.074 64.378 62.300 0.006 0.000 1.018 64 V CB -0.767 31.009 31.823 -0.078 0.000 0.641 64 V HN 0.520 nan 8.190 nan 0.000 0.445 65 W N 0.000 121.300 121.300 0.000 0.000 2.388 65 W HA -0.025 4.635 4.660 0.000 0.000 0.294 65 W C 2.605 179.129 176.519 0.008 0.000 1.212 65 W CA 1.404 58.752 57.345 0.005 0.000 1.271 65 W CB -0.576 28.889 29.460 0.009 0.000 1.126 65 W HN 0.186 nan 8.180 nan 0.000 0.535 66 A N -0.179 122.785 122.820 0.239 0.000 1.969 66 A HA -0.161 4.159 4.320 0.000 0.000 0.218 66 A C 1.406 179.050 177.584 0.099 0.000 1.169 66 A CA 2.010 54.133 52.037 0.144 0.000 0.635 66 A CB -0.486 18.577 19.000 0.105 0.000 0.810 66 A HN 0.129 nan 8.150 nan 0.000 0.445 67 D N -0.797 119.649 120.400 0.076 0.000 2.379 67 D HA 0.335 4.975 4.640 0.000 0.000 0.208 67 D C 0.602 176.917 176.300 0.025 0.000 1.065 67 D CA 0.669 54.696 54.000 0.044 0.000 0.848 67 D CB 0.145 40.963 40.800 0.031 0.000 0.949 67 D HN 0.377 nan 8.370 nan 0.000 0.509 68 A N 0.859 123.687 122.820 0.013 0.000 2.363 68 A HA 0.194 4.514 4.320 0.000 0.000 0.270 68 A C 0.802 178.386 177.584 0.001 0.000 1.121 68 A CA -0.279 51.745 52.037 -0.022 0.000 0.800 68 A CB 0.672 19.619 19.000 -0.088 0.000 1.052 68 A HN -0.128 nan 8.150 nan 0.000 0.493 69 D N 0.516 120.914 120.400 -0.003 0.000 2.271 69 D HA 0.052 4.692 4.640 0.000 0.000 0.206 69 D C -0.112 176.188 176.300 -0.001 0.000 0.967 69 D CA 1.002 55.009 54.000 0.012 0.000 0.867 69 D CB 0.270 41.080 40.800 0.016 0.000 0.960 69 D HN 0.355 nan 8.370 nan 0.000 0.509 70 L N 1.011 122.215 121.223 -0.032 0.000 2.404 70 L HA 0.416 4.756 4.340 0.000 0.000 0.272 70 L C -1.640 175.186 176.870 -0.074 0.000 0.980 70 L CA -0.732 54.085 54.840 -0.038 0.000 0.836 70 L CB 1.988 44.020 42.059 -0.044 0.000 1.238 70 L HN -0.241 nan 8.230 nan 0.000 0.408 71 L N 5.871 127.037 121.223 -0.095 0.000 2.294 71 L HA 0.570 4.910 4.340 0.000 0.000 0.283 71 L C -1.200 175.575 176.870 -0.159 0.000 1.015 71 L CA -0.154 54.557 54.840 -0.216 0.000 0.831 71 L CB 0.935 42.776 42.059 -0.363 0.000 1.217 71 L HN 0.601 nan 8.230 nan 0.000 0.420 72 L N 5.491 126.627 121.223 -0.145 0.000 2.289 72 L HA 0.551 4.891 4.340 0.000 0.000 0.285 72 L C -0.124 176.662 176.870 -0.141 0.000 1.049 72 L CA -0.510 54.286 54.840 -0.074 0.000 0.804 72 L CB 1.201 43.248 42.059 -0.020 0.000 1.195 72 L HN 0.601 nan 8.230 nan 0.000 0.428 73 K N 1.329 121.651 120.400 -0.130 0.000 2.466 73 K HA 0.459 4.779 4.320 0.000 0.000 0.260 73 K C 0.154 176.733 176.600 -0.034 0.000 1.011 73 K CA -0.825 55.407 56.287 -0.092 0.000 0.871 73 K CB 2.668 35.113 32.500 -0.092 0.000 1.404 73 K HN 0.193 nan 8.250 nan 0.000 0.450 74 V N 0.391 120.344 119.914 0.064 0.000 2.436 74 V HA 0.048 4.168 4.120 0.000 0.000 0.240 74 V C 0.514 176.751 176.094 0.238 0.000 1.040 74 V CA 1.033 63.453 62.300 0.201 0.000 1.052 74 V CB -0.064 31.888 31.823 0.214 0.000 0.707 74 V HN 0.522 nan 8.190 nan 0.000 0.469 75 K N 1.118 121.616 120.400 0.163 0.000 2.210 75 K HA 0.341 4.661 4.320 0.000 0.000 0.236 75 K C 0.035 176.709 176.600 0.123 0.000 1.016 75 K CA -0.642 55.751 56.287 0.177 0.000 0.913 75 K CB 0.575 33.158 32.500 0.140 0.000 1.141 75 K HN 0.358 nan 8.250 nan 0.000 0.462 76 E N 1.712 121.998 120.200 0.143 0.000 2.392 76 E HA 0.126 4.476 4.350 0.000 0.000 0.264 76 E C -2.338 174.357 176.600 0.159 0.000 1.024 76 E CA -1.642 54.837 56.400 0.132 0.000 0.903 76 E CB -0.365 29.420 29.700 0.142 0.000 0.963 76 E HN 0.101 nan 8.360 nan 0.000 0.432 77 P HA 0.035 nan 4.420 nan 0.000 0.264 77 P C -0.152 177.291 177.300 0.238 0.000 1.183 77 P CA 0.344 63.592 63.100 0.247 0.000 0.763 77 P CB 0.238 32.105 31.700 0.278 0.000 0.807 78 I N -0.428 120.193 120.570 0.085 0.000 3.204 78 I HA 0.643 4.813 4.170 0.000 0.000 0.313 78 I C 1.275 177.051 176.117 -0.568 0.000 1.082 78 I CA -1.069 60.175 61.300 -0.093 0.000 1.033 78 I CB 1.251 39.206 38.000 -0.074 0.000 1.304 78 I HN 0.231 nan 8.210 nan 0.000 0.536 79 A N 2.276 124.616 122.820 -0.799 0.000 1.892 79 A HA -0.171 4.149 4.320 0.000 0.000 0.218 79 A C 2.246 179.372 177.584 -0.764 0.000 1.188 79 A CA 2.534 53.825 52.037 -1.244 0.000 0.631 79 A CB -1.370 17.279 19.000 -0.585 0.000 0.822 79 A HN 1.058 nan 8.150 nan 0.000 0.447 80 A N -0.690 121.886 122.820 -0.406 0.000 2.121 80 A HA -0.086 4.234 4.320 0.000 0.000 0.218 80 A C 1.739 179.175 177.584 -0.248 0.000 1.154 80 A CA 1.470 53.356 52.037 -0.251 0.000 0.679 80 A CB -0.390 18.513 19.000 -0.161 0.000 0.795 80 A HN 0.692 nan 8.150 nan 0.000 0.458 81 E N -1.582 118.446 120.200 -0.287 0.000 2.452 81 E HA -0.003 4.347 4.350 0.000 0.000 0.197 81 E C 0.975 177.424 176.600 -0.251 0.000 1.022 81 E CA -0.086 56.126 56.400 -0.313 0.000 0.890 81 E CB -0.073 29.491 29.700 -0.228 0.000 0.918 81 E HN 0.678 nan 8.360 nan 0.000 0.496 82 Y N 0.842 121.011 120.300 -0.218 0.000 2.207 82 Y HA -0.118 4.433 4.550 0.000 0.000 0.287 82 Y C 2.535 178.311 175.900 -0.207 0.000 1.156 82 Y CA 1.229 59.219 58.100 -0.183 0.000 1.182 82 Y CB -1.155 37.240 38.460 -0.108 0.000 0.979 82 Y HN 0.099 nan 8.280 nan 0.000 0.521 83 G N -0.670 108.100 108.800 -0.050 0.000 2.598 83 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 83 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 83 G C 1.794 176.593 174.900 -0.168 0.000 1.131 83 G CA 0.201 45.247 45.100 -0.089 0.000 0.785 83 G HN 0.325 nan 8.290 nan 0.000 0.539 84 R N -0.740 119.554 120.500 -0.343 0.000 2.246 84 R HA 0.261 4.601 4.340 0.000 0.000 0.199 84 R C 0.507 176.601 176.300 -0.344 0.000 0.984 84 R CA -0.344 55.454 56.100 -0.503 0.000 1.015 84 R CB -0.044 29.526 30.300 -1.218 0.000 0.930 84 R HN 0.265 nan 8.270 nan 0.000 0.475 85 L N 1.838 122.905 121.223 -0.260 0.000 2.525 85 L HA 0.051 4.391 4.340 0.000 0.000 0.278 85 L C 0.232 177.124 176.870 0.038 0.000 1.218 85 L CA 0.233 55.056 54.840 -0.028 0.000 0.878 85 L CB 0.124 42.166 42.059 -0.029 0.000 1.127 85 L HN -0.040 nan 8.230 nan 0.000 0.492 86 R N 2.078 122.642 120.500 0.107 0.000 2.574 86 R HA 0.254 4.594 4.340 0.000 0.000 0.288 86 R C -0.482 175.875 176.300 0.094 0.000 1.004 86 R CA -0.611 55.551 56.100 0.105 0.000 0.895 86 R CB 0.847 31.229 30.300 0.136 0.000 1.191 86 R HN 0.554 nan 8.270 nan 0.000 0.444 87 H N 2.937 122.009 119.070 0.002 0.000 2.928 87 H HA 0.181 4.737 4.556 0.000 0.000 0.338 87 H C 0.579 175.920 175.328 0.022 0.000 1.047 87 H CA 2.488 58.526 56.048 -0.018 0.000 1.435 87 H CB 0.694 30.437 29.762 -0.032 0.000 1.428 87 H HN 0.915 nan 8.280 nan 0.000 0.590 88 G N 3.684 112.224 108.800 -0.433 0.000 2.159 88 G HA2 -0.262 3.698 3.960 0.000 0.000 0.256 88 G HA3 -0.262 3.698 3.960 0.000 0.000 0.256 88 G C 0.230 175.121 174.900 -0.015 0.000 0.977 88 G CA 0.510 45.503 45.100 -0.178 0.000 0.652 88 G HN 0.813 nan 8.290 nan 0.000 0.531 89 Q N -0.125 119.666 119.800 -0.016 0.000 2.309 89 Q HA 0.709 5.049 4.340 0.000 0.000 0.264 89 Q C -0.226 175.763 176.000 -0.018 0.000 1.008 89 Q CA -1.111 54.704 55.803 0.020 0.000 0.853 89 Q CB 1.021 29.799 28.738 0.067 0.000 1.314 89 Q HN 0.370 nan 8.270 nan 0.000 0.448 90 I N 3.987 124.551 120.570 -0.010 0.000 2.315 90 I HA 0.235 4.405 4.170 0.000 0.000 0.291 90 I C -0.676 175.421 176.117 -0.032 0.000 1.006 90 I CA -0.758 60.510 61.300 -0.054 0.000 1.265 90 I CB 1.194 39.181 38.000 -0.022 0.000 1.387 90 I HN 0.503 nan 8.210 nan 0.000 0.475 91 L N 7.846 129.049 121.223 -0.034 0.000 2.287 91 L HA 0.556 4.897 4.340 0.000 0.000 0.287 91 L C -1.457 175.436 176.870 0.038 0.000 1.022 91 L CA -0.062 54.775 54.840 -0.006 0.000 0.814 91 L CB 1.030 43.107 42.059 0.031 0.000 1.217 91 L HN 0.401 nan 8.230 nan 0.000 0.420 92 F N 5.083 124.923 119.950 -0.184 0.000 2.500 92 F HA 0.746 5.273 4.527 0.000 0.000 0.349 92 F C -0.365 175.092 175.800 -0.572 0.000 1.127 92 F CA -0.237 57.617 58.000 -0.243 0.000 0.998 92 F CB 1.220 40.194 39.000 -0.044 0.000 1.237 92 F HN 0.673 nan 8.300 nan 0.000 0.439 93 T N 4.735 118.695 114.554 -0.991 0.000 2.718 93 T HA 0.443 4.794 4.350 0.000 0.000 0.306 93 T C -1.381 172.576 174.700 -1.240 0.000 1.485 93 T CA -0.489 60.789 62.100 -1.370 0.000 0.997 93 T CB 0.457 69.047 68.868 -0.464 0.000 1.504 93 T HN 0.159 nan 8.240 nan 0.000 0.497 94 F N 2.498 122.065 119.950 -0.638 0.000 2.504 94 F HA 0.371 4.898 4.527 0.000 0.000 0.369 94 F C 1.273 176.950 175.800 -0.206 0.000 1.082 94 F CA -0.060 57.773 58.000 -0.278 0.000 1.216 94 F CB 0.654 39.660 39.000 0.009 0.000 1.108 94 F HN 0.369 nan 8.300 nan 0.000 0.554 95 L N 1.898 123.079 121.223 -0.070 0.000 2.586 95 L HA 0.083 4.423 4.340 0.000 0.000 0.204 95 L C 0.433 177.341 176.870 0.064 0.000 1.053 95 L CA -0.072 54.759 54.840 -0.014 0.000 0.856 95 L CB -0.112 41.915 42.059 -0.053 0.000 1.192 95 L HN 0.585 nan 8.230 nan 0.000 0.484 96 H N 1.049 120.166 119.070 0.077 0.000 2.604 96 H HA -0.160 4.396 4.556 0.000 0.000 0.321 96 H C 1.298 176.644 175.328 0.031 0.000 1.132 96 H CA 0.489 56.567 56.048 0.049 0.000 1.129 96 H CB -1.632 28.150 29.762 0.033 0.000 1.526 96 H HN 0.321 nan 8.280 nan 0.000 0.415 97 L N -0.592 120.678 121.223 0.079 0.000 2.127 97 L HA -0.180 4.160 4.340 0.000 0.000 0.211 97 L C 2.690 179.590 176.870 0.051 0.000 1.089 97 L CA 1.425 56.296 54.840 0.053 0.000 0.757 97 L CB -0.320 41.752 42.059 0.022 0.000 0.899 97 L HN 0.507 nan 8.230 nan 0.000 0.434 98 A N 0.032 122.886 122.820 0.057 0.000 2.067 98 A HA -0.041 4.279 4.320 0.000 0.000 0.219 98 A C 2.331 179.938 177.584 0.038 0.000 1.158 98 A CA 1.435 53.496 52.037 0.040 0.000 0.661 98 A CB -0.416 18.605 19.000 0.036 0.000 0.801 98 A HN 0.392 nan 8.150 nan 0.000 0.452 99 A N -1.582 121.271 122.820 0.056 0.000 2.251 99 A HA 0.419 4.739 4.320 0.000 0.000 0.209 99 A C 0.972 178.578 177.584 0.036 0.000 1.187 99 A CA 0.893 52.953 52.037 0.037 0.000 0.823 99 A CB -0.192 18.826 19.000 0.029 0.000 0.846 99 A HN 0.495 nan 8.150 nan 0.000 0.486 100 S N -1.071 114.654 115.700 0.042 0.000 2.511 100 S HA 0.373 4.843 4.470 0.000 0.000 0.233 100 S C 0.551 175.164 174.600 0.022 0.000 1.104 100 S CA -0.599 57.625 58.200 0.039 0.000 1.129 100 S CB 0.581 63.818 63.200 0.062 0.000 1.159 100 S HN 0.393 nan 8.310 nan 0.000 0.451 101 R N 3.775 124.283 120.500 0.014 0.000 2.105 101 R HA 0.012 4.352 4.340 0.000 0.000 0.239 101 R C 2.001 178.292 176.300 -0.016 0.000 1.135 101 R CA 2.555 58.654 56.100 -0.001 0.000 0.967 101 R CB -0.737 29.564 30.300 0.002 0.000 0.861 101 R HN 0.670 nan 8.270 nan 0.000 0.442 102 A N -0.398 122.428 122.820 0.010 0.000 1.873 102 A HA -0.186 4.134 4.320 0.000 0.000 0.215 102 A C 2.648 180.165 177.584 -0.111 0.000 1.186 102 A CA 1.552 53.597 52.037 0.013 0.000 0.616 102 A CB -1.413 17.666 19.000 0.132 0.000 0.823 102 A HN 0.586 nan 8.150 nan 0.000 0.442 103 C N -0.893 118.387 119.300 -0.032 0.000 2.432 103 C HA -0.100 4.360 4.460 0.000 0.000 0.277 103 C C 2.997 177.885 174.990 -0.169 0.000 1.249 103 C CA 2.050 61.003 59.018 -0.108 0.000 1.725 103 C CB -1.516 26.254 27.740 0.050 0.000 2.028 103 C HN 0.627 nan 8.230 nan 0.000 0.477 104 T N 0.594 115.097 114.554 -0.086 0.000 2.635 104 T HA -0.181 4.169 4.350 0.000 0.000 0.267 104 T C 1.332 175.965 174.700 -0.113 0.000 1.040 104 T CA 2.161 64.216 62.100 -0.074 0.000 1.156 104 T CB -0.527 68.321 68.868 -0.032 0.000 0.863 104 T HN 0.561 nan 8.240 nan 0.000 0.430 105 D N 1.088 121.413 120.400 -0.126 0.000 2.123 105 D HA -0.024 4.616 4.640 0.000 0.000 0.196 105 D C 2.360 178.536 176.300 -0.206 0.000 0.992 105 D CA 1.266 55.186 54.000 -0.134 0.000 0.833 105 D CB -0.557 40.178 40.800 -0.108 0.000 0.954 105 D HN 0.401 nan 8.370 nan 0.000 0.455 106 A N 0.531 123.124 122.820 -0.379 0.000 1.908 106 A HA -0.154 4.166 4.320 0.000 0.000 0.218 106 A C 2.410 179.818 177.584 -0.293 0.000 1.181 106 A CA 1.048 52.774 52.037 -0.518 0.000 0.627 106 A CB -0.784 17.435 19.000 -1.301 0.000 0.818 106 A HN 0.230 nan 8.150 nan 0.000 0.445 107 L N -0.748 120.338 121.223 -0.227 0.000 2.027 107 L HA -0.177 4.163 4.340 0.000 0.000 0.206 107 L C 2.620 179.431 176.870 -0.099 0.000 1.074 107 L CA 1.128 55.892 54.840 -0.126 0.000 0.745 107 L CB -0.583 41.422 42.059 -0.091 0.000 0.898 107 L HN 0.382 nan 8.230 nan 0.000 0.433 108 L N -0.453 120.712 121.223 -0.097 0.000 2.012 108 L HA -0.248 4.092 4.340 0.000 0.000 0.210 108 L C 2.192 179.019 176.870 -0.072 0.000 1.073 108 L CA 1.224 56.019 54.840 -0.074 0.000 0.748 108 L CB -0.724 41.298 42.059 -0.061 0.000 0.891 108 L HN 0.266 nan 8.230 nan 0.000 0.431 109 D N -0.395 119.954 120.400 -0.085 0.000 2.218 109 D HA -0.147 4.493 4.640 0.000 0.000 0.204 109 D C 2.342 178.607 176.300 -0.058 0.000 0.976 109 D CA 1.540 55.497 54.000 -0.071 0.000 0.853 109 D CB -0.053 40.698 40.800 -0.082 0.000 0.939 109 D HN 0.360 nan 8.370 nan 0.000 0.481 110 S N -1.112 114.551 115.700 -0.062 0.000 2.496 110 S HA 0.160 4.630 4.470 0.000 0.000 0.224 110 S C 1.905 176.506 174.600 0.002 0.000 0.996 110 S CA 0.789 58.969 58.200 -0.034 0.000 0.927 110 S CB 0.097 63.274 63.200 -0.039 0.000 0.774 110 S HN 0.288 nan 8.310 nan 0.000 0.524 111 G N 0.840 109.631 108.800 -0.014 0.000 2.175 111 G HA2 -0.303 3.657 3.960 0.000 0.000 0.265 111 G HA3 -0.303 3.657 3.960 0.000 0.000 0.265 111 G C 0.269 175.140 174.900 -0.050 0.000 0.979 111 G CA 0.733 45.840 45.100 0.012 0.000 0.663 111 G HN 0.796 nan 8.290 nan 0.000 0.533 112 T N 0.371 114.891 114.554 -0.057 0.000 2.802 112 T HA 0.491 4.841 4.350 0.000 0.000 0.305 112 T C 0.705 175.309 174.700 -0.161 0.000 1.053 112 T CA 1.100 63.148 62.100 -0.087 0.000 1.058 112 T CB 0.372 69.229 68.868 -0.018 0.000 0.988 112 T HN 0.253 nan 8.240 nan 0.000 0.539 113 T N 3.162 117.601 114.554 -0.193 0.000 2.758 113 T HA 0.541 4.892 4.350 0.000 0.000 0.285 113 T C -0.441 174.109 174.700 -0.249 0.000 0.981 113 T CA -0.728 61.194 62.100 -0.297 0.000 0.965 113 T CB 0.804 69.330 68.868 -0.571 0.000 0.927 113 T HN 0.666 nan 8.240 nan 0.000 0.448 114 S N 3.186 118.758 115.700 -0.213 0.000 2.526 114 S HA 0.795 5.265 4.470 0.000 0.000 0.293 114 S C -0.771 173.753 174.600 -0.127 0.000 1.092 114 S CA -0.936 57.185 58.200 -0.131 0.000 0.980 114 S CB 0.996 64.152 63.200 -0.074 0.000 1.048 114 S HN 0.591 nan 8.310 nan 0.000 0.483 115 I N 2.019 122.551 120.570 -0.063 0.000 2.436 115 I HA 0.605 4.775 4.170 0.000 0.000 0.289 115 I C 0.020 176.186 176.117 0.081 0.000 1.010 115 I CA -1.014 60.285 61.300 -0.002 0.000 1.098 115 I CB 1.961 39.917 38.000 -0.072 0.000 1.266 115 I HN 0.900 nan 8.210 nan 0.000 0.434 116 A N 5.573 128.406 122.820 0.023 0.000 2.274 116 A HA 0.425 4.745 4.320 0.000 0.000 0.309 116 A C 0.432 178.012 177.584 -0.007 0.000 1.226 116 A CA -0.292 51.706 52.037 -0.065 0.000 0.853 116 A CB 0.131 19.093 19.000 -0.064 0.000 1.146 116 A HN 0.837 nan 8.150 nan 0.000 0.518 117 Y N 1.018 121.159 120.300 -0.265 0.000 2.207 117 Y HA -0.247 4.303 4.550 0.000 0.000 0.287 117 Y C 2.524 178.319 175.900 -0.176 0.000 1.156 117 Y CA 1.218 59.053 58.100 -0.442 0.000 1.182 117 Y CB 0.202 37.979 38.460 -1.138 0.000 0.979 117 Y HN 0.844 nan 8.280 nan 0.000 0.521 118 E N 0.543 120.834 120.200 0.152 0.000 2.482 118 E HA -0.094 4.256 4.350 0.000 0.000 0.196 118 E C 1.153 177.812 176.600 0.098 0.000 1.047 118 E CA 1.478 58.011 56.400 0.222 0.000 0.869 118 E CB -0.485 29.345 29.700 0.217 0.000 0.836 118 E HN 0.502 nan 8.360 nan 0.000 0.520 119 T N -1.899 112.687 114.554 0.053 0.000 3.044 119 T HA 0.259 4.609 4.350 0.000 0.000 0.260 119 T C 0.706 175.423 174.700 0.028 0.000 1.019 119 T CA -0.357 61.766 62.100 0.038 0.000 0.921 119 T CB 0.048 68.932 68.868 0.027 0.000 1.053 119 T HN -0.074 nan 8.240 nan 0.000 0.533 120 V N 2.593 122.514 119.914 0.012 0.000 2.509 120 V HA 0.196 4.316 4.120 0.000 0.000 0.297 120 V C 0.036 176.122 176.094 -0.014 0.000 1.014 120 V CA 0.441 62.716 62.300 -0.042 0.000 1.127 120 V CB 0.176 31.890 31.823 -0.182 0.000 0.925 120 V HN 0.663 nan 8.190 nan 0.000 0.480 121 Q N 3.923 123.731 119.800 0.013 0.000 2.280 121 Q HA 0.428 4.769 4.340 0.000 0.000 0.259 121 Q C -0.302 175.732 176.000 0.057 0.000 0.964 121 Q CA -0.603 55.224 55.803 0.039 0.000 0.844 121 Q CB 2.061 30.822 28.738 0.038 0.000 1.334 121 Q HN 0.864 nan 8.270 nan 0.000 0.423 122 T N -0.176 114.419 114.554 0.069 0.000 2.788 122 T HA 0.574 4.924 4.350 0.000 0.000 0.280 122 T C 1.105 175.838 174.700 0.055 0.000 0.984 122 T CA 0.023 62.168 62.100 0.075 0.000 0.972 122 T CB 1.189 70.108 68.868 0.085 0.000 1.039 122 T HN 0.649 nan 8.240 nan 0.000 0.530 123 A N 0.598 123.448 122.820 0.049 0.000 2.067 123 A HA 0.023 4.343 4.320 0.000 0.000 0.217 123 A C 1.825 179.429 177.584 0.033 0.000 1.156 123 A CA 1.161 53.221 52.037 0.039 0.000 0.683 123 A CB -0.898 18.123 19.000 0.035 0.000 0.808 123 A HN 0.940 nan 8.150 nan 0.000 0.455 124 D N -1.644 118.776 120.400 0.034 0.000 2.378 124 D HA 0.199 4.839 4.640 0.000 0.000 0.227 124 D C 1.205 177.523 176.300 0.031 0.000 1.012 124 D CA 0.978 54.995 54.000 0.029 0.000 0.905 124 D CB -0.644 40.173 40.800 0.027 0.000 0.895 124 D HN 0.754 nan 8.370 nan 0.000 0.532 125 G N -0.563 108.258 108.800 0.035 0.000 2.175 125 G HA2 -0.152 3.809 3.960 0.000 0.000 0.244 125 G HA3 -0.152 3.809 3.960 0.000 0.000 0.244 125 G C 0.484 175.407 174.900 0.039 0.000 0.982 125 G CA 0.162 45.283 45.100 0.035 0.000 0.641 125 G HN 0.820 nan 8.290 nan 0.000 0.527 126 A N -0.081 122.765 122.820 0.043 0.000 2.407 126 A HA 0.691 5.011 4.320 0.000 0.000 0.248 126 A C 0.529 178.146 177.584 0.055 0.000 1.082 126 A CA 0.174 52.240 52.037 0.048 0.000 0.785 126 A CB 0.323 19.352 19.000 0.048 0.000 1.020 126 A HN 0.952 nan 8.150 nan 0.000 0.489 127 L N 3.750 125.008 121.223 0.059 0.000 2.360 127 L HA 0.297 4.637 4.340 0.000 0.000 0.265 127 L C -1.488 175.425 176.870 0.071 0.000 1.066 127 L CA -1.437 53.441 54.840 0.064 0.000 0.929 127 L CB 1.401 43.506 42.059 0.076 0.000 1.306 127 L HN 0.600 nan 8.230 nan 0.000 0.434 128 P HA -0.105 nan 4.420 nan 0.000 0.226 128 P C 1.215 178.552 177.300 0.062 0.000 1.153 128 P CA 1.046 64.197 63.100 0.085 0.000 0.777 128 P CB 0.506 32.293 31.700 0.146 0.000 0.794 129 L N -1.934 119.300 121.223 0.019 0.000 2.408 129 L HA 0.069 4.409 4.340 0.000 0.000 0.215 129 L C 2.314 179.279 176.870 0.159 0.000 1.081 129 L CA 0.128 54.945 54.840 -0.037 0.000 0.840 129 L CB -0.638 41.266 42.059 -0.258 0.000 1.002 129 L HN -0.061 nan 8.230 nan 0.000 0.468 130 L N 0.733 122.088 121.223 0.219 0.000 2.179 130 L HA 0.082 4.423 4.340 0.000 0.000 0.208 130 L C 2.663 179.626 176.870 0.155 0.000 1.096 130 L CA 1.619 56.612 54.840 0.255 0.000 0.779 130 L CB -0.783 41.393 42.059 0.194 0.000 0.922 130 L HN 0.129 nan 8.230 nan 0.000 0.443 131 A N 1.183 124.073 122.820 0.117 0.000 1.881 131 A HA -0.207 4.114 4.320 0.000 0.000 0.219 131 A C -0.060 177.582 177.584 0.097 0.000 1.215 131 A CA 2.446 54.540 52.037 0.095 0.000 0.648 131 A CB -2.299 16.750 19.000 0.081 0.000 0.832 131 A HN 0.463 nan 8.150 nan 0.000 0.455 132 P HA -0.151 nan 4.420 nan 0.000 0.218 132 P C 1.463 178.824 177.300 0.101 0.000 1.149 132 P CA 1.224 64.382 63.100 0.098 0.000 0.817 132 P CB -0.235 31.519 31.700 0.091 0.000 0.785 133 M N -0.306 119.362 119.600 0.114 0.000 2.156 133 M HA -0.039 4.441 4.480 0.000 0.000 0.264 133 M C 2.217 178.550 176.300 0.055 0.000 1.067 133 M CA 1.367 56.717 55.300 0.083 0.000 1.131 133 M CB -1.916 30.715 32.600 0.053 0.000 1.368 133 M HN -0.093 nan 8.290 nan 0.000 0.416 134 S N 0.766 116.502 115.700 0.059 0.000 2.359 134 S HA -0.181 4.289 4.470 0.000 0.000 0.224 134 S C 1.808 176.449 174.600 0.067 0.000 1.035 134 S CA 1.460 59.693 58.200 0.055 0.000 1.018 134 S CB -0.316 62.922 63.200 0.064 0.000 0.876 134 S HN 0.520 nan 8.310 nan 0.000 0.448 135 E N 0.540 120.790 120.200 0.085 0.000 2.038 135 E HA -0.136 4.214 4.350 0.000 0.000 0.195 135 E C 2.187 178.827 176.600 0.067 0.000 1.000 135 E CA 1.450 57.905 56.400 0.092 0.000 0.803 135 E CB -0.361 29.401 29.700 0.103 0.000 0.750 135 E HN 0.272 nan 8.360 nan 0.000 0.448 136 V N 1.533 121.486 119.914 0.066 0.000 2.255 136 V HA -0.309 3.811 4.120 0.000 0.000 0.247 136 V C 2.381 178.504 176.094 0.048 0.000 1.051 136 V CA 1.959 64.294 62.300 0.059 0.000 1.018 136 V CB -0.884 30.982 31.823 0.072 0.000 0.641 136 V HN 0.353 nan 8.190 nan 0.000 0.445 137 A N 0.499 123.346 122.820 0.046 0.000 1.908 137 A HA -0.131 4.189 4.320 0.000 0.000 0.218 137 A C 2.417 180.013 177.584 0.020 0.000 1.181 137 A CA 2.138 54.197 52.037 0.036 0.000 0.627 137 A CB -1.292 17.722 19.000 0.023 0.000 0.818 137 A HN 0.547 nan 8.150 nan 0.000 0.445 138 G N -0.602 108.209 108.800 0.020 0.000 2.433 138 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 138 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 138 G C 1.761 176.651 174.900 -0.017 0.000 1.186 138 G CA 0.860 45.962 45.100 0.002 0.000 0.779 138 G HN 0.564 nan 8.290 nan 0.000 0.543 139 R N -0.229 120.266 120.500 -0.009 0.000 2.081 139 R HA 0.070 4.410 4.340 0.000 0.000 0.235 139 R C 2.653 178.942 176.300 -0.018 0.000 1.131 139 R CA 0.845 56.933 56.100 -0.021 0.000 0.960 139 R CB -0.587 29.710 30.300 -0.005 0.000 0.856 139 R HN 0.311 nan 8.270 nan 0.000 0.436 140 L N 0.383 121.605 121.223 -0.002 0.000 2.042 140 L HA -0.201 4.139 4.340 0.000 0.000 0.210 140 L C 2.680 179.524 176.870 -0.043 0.000 1.076 140 L CA 1.230 56.067 54.840 -0.005 0.000 0.749 140 L CB -0.561 41.518 42.059 0.033 0.000 0.893 140 L HN 0.269 nan 8.230 nan 0.000 0.432 141 A N -0.157 122.635 122.820 -0.047 0.000 1.908 141 A HA -0.255 4.066 4.320 0.000 0.000 0.218 141 A C 2.489 180.018 177.584 -0.092 0.000 1.181 141 A CA 1.919 53.903 52.037 -0.088 0.000 0.627 141 A CB -0.703 18.264 19.000 -0.055 0.000 0.818 141 A HN 0.465 nan 8.150 nan 0.000 0.445 142 A N -0.680 122.102 122.820 -0.064 0.000 1.877 142 A HA -0.220 4.100 4.320 0.000 0.000 0.216 142 A C 2.136 179.694 177.584 -0.043 0.000 1.186 142 A CA 1.643 53.646 52.037 -0.057 0.000 0.620 142 A CB -0.651 18.313 19.000 -0.060 0.000 0.822 142 A HN 0.661 nan 8.150 nan 0.000 0.443 143 Q N -0.608 119.170 119.800 -0.037 0.000 2.096 143 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 143 Q C 2.137 178.134 176.000 -0.004 0.000 0.982 143 Q CA 1.722 57.515 55.803 -0.017 0.000 0.850 143 Q CB -0.398 28.328 28.738 -0.021 0.000 0.901 143 Q HN 0.478 nan 8.270 nan 0.000 0.422 144 V N 0.346 120.226 119.914 -0.057 0.000 2.548 144 V HA -0.118 4.002 4.120 0.000 0.000 0.249 144 V C 2.159 178.249 176.094 -0.007 0.000 1.055 144 V CA 1.821 64.073 62.300 -0.079 0.000 1.065 144 V CB -0.710 30.904 31.823 -0.349 0.000 0.681 144 V HN 0.511 nan 8.190 nan 0.000 0.462 145 G N -0.476 108.281 108.800 -0.072 0.000 2.403 145 G HA2 -0.143 3.817 3.960 0.000 0.000 0.216 145 G HA3 -0.143 3.817 3.960 0.000 0.000 0.216 145 G C 1.765 176.685 174.900 0.033 0.000 1.154 145 G CA 0.907 45.990 45.100 -0.028 0.000 0.784 145 G HN 0.568 nan 8.290 nan 0.000 0.538 146 A N 0.027 122.861 122.820 0.025 0.000 1.902 146 A HA -0.059 4.261 4.320 0.000 0.000 0.217 146 A C 2.205 179.811 177.584 0.036 0.000 1.181 146 A CA 1.669 53.720 52.037 0.023 0.000 0.623 146 A CB -0.678 18.335 19.000 0.021 0.000 0.818 146 A HN 0.462 nan 8.150 nan 0.000 0.443 147 Y N -0.338 119.921 120.300 -0.069 0.000 2.200 147 Y HA -0.195 4.355 4.550 0.000 0.000 0.290 147 Y C 2.514 178.295 175.900 -0.197 0.000 1.137 147 Y CA 2.110 60.124 58.100 -0.143 0.000 1.163 147 Y CB -0.144 38.197 38.460 -0.198 0.000 0.988 147 Y HN 0.474 nan 8.280 nan 0.000 0.518 148 H N -0.448 118.689 119.070 0.111 0.000 2.502 148 H HA -0.005 4.551 4.556 0.000 0.000 0.283 148 H C 2.117 177.436 175.328 -0.016 0.000 1.015 148 H CA 1.140 57.224 56.048 0.061 0.000 1.298 148 H CB -0.049 29.786 29.762 0.122 0.000 1.411 148 H HN 0.382 nan 8.280 nan 0.000 0.556 149 L N 0.606 121.855 121.223 0.043 0.000 2.549 149 L HA -0.092 4.248 4.340 0.000 0.000 0.230 149 L C 0.920 177.754 176.870 -0.060 0.000 1.162 149 L CA 0.391 55.226 54.840 -0.008 0.000 0.834 149 L CB -0.216 41.832 42.059 -0.017 0.000 0.947 149 L HN 0.141 nan 8.230 nan 0.000 0.452 150 M N -0.933 118.585 119.600 -0.136 0.000 2.233 150 M HA 0.034 4.514 4.480 0.000 0.000 0.350 150 M C 1.452 177.685 176.300 -0.110 0.000 1.176 150 M CA 0.276 55.477 55.300 -0.166 0.000 1.150 150 M CB 1.019 33.433 32.600 -0.310 0.000 1.530 150 M HN 0.006 nan 8.290 nan 0.000 0.459 151 R N 0.852 121.305 120.500 -0.078 0.000 2.189 151 R HA -0.102 4.238 4.340 0.000 0.000 0.223 151 R C 1.755 178.032 176.300 -0.039 0.000 1.092 151 R CA 1.887 57.961 56.100 -0.043 0.000 0.989 151 R CB -0.150 30.131 30.300 -0.032 0.000 0.876 151 R HN 0.947 nan 8.270 nan 0.000 0.457 152 T N -1.471 113.040 114.554 -0.071 0.000 2.962 152 T HA -0.061 4.289 4.350 0.000 0.000 0.270 152 T C 1.323 175.997 174.700 -0.045 0.000 1.088 152 T CA 0.675 62.738 62.100 -0.062 0.000 1.127 152 T CB 0.068 68.882 68.868 -0.090 0.000 0.883 152 T HN 0.112 nan 8.240 nan 0.000 0.493 153 Q N 0.672 120.432 119.800 -0.067 0.000 2.204 153 Q HA 0.367 4.707 4.340 0.000 0.000 0.209 153 Q C 1.625 177.687 176.000 0.104 0.000 0.861 153 Q CA 0.447 56.262 55.803 0.020 0.000 0.971 153 Q CB 0.129 28.821 28.738 -0.076 0.000 1.095 153 Q HN 0.746 nan 8.270 nan 0.000 0.486 154 G N 0.213 109.046 108.800 0.055 0.000 2.168 154 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 154 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 154 G C 0.558 175.490 174.900 0.053 0.000 0.977 154 G CA 0.148 45.284 45.100 0.060 0.000 0.659 154 G HN 0.592 nan 8.290 nan 0.000 0.533 155 G N -1.185 107.639 108.800 0.040 0.000 2.621 155 G HA2 0.477 4.437 3.960 0.000 0.000 0.271 155 G HA3 0.477 4.437 3.960 0.000 0.000 0.271 155 G C 0.872 175.775 174.900 0.005 0.000 1.236 155 G CA 0.430 45.546 45.100 0.027 0.000 0.958 155 G HN 0.496 nan 8.290 nan 0.000 0.512 156 R N -0.745 119.755 120.500 0.000 0.000 2.127 156 R HA 0.039 4.379 4.340 0.000 0.000 0.238 156 R C 1.530 177.820 176.300 -0.016 0.000 1.134 156 R CA 1.591 57.687 56.100 -0.007 0.000 0.975 156 R CB -0.337 29.958 30.300 -0.009 0.000 0.865 156 R HN 1.284 nan 8.270 nan 0.000 0.447 157 G N -0.616 108.169 108.800 -0.026 0.000 2.309 157 G HA2 -0.147 3.813 3.960 0.000 0.000 0.183 157 G HA3 -0.147 3.813 3.960 0.000 0.000 0.183 157 G C -0.725 174.155 174.900 -0.034 0.000 1.063 157 G CA -0.141 44.938 45.100 -0.035 0.000 0.768 157 G HN 0.181 nan 8.290 nan 0.000 0.490 158 V N 0.869 120.762 119.914 -0.034 0.000 2.448 158 V HA 0.661 4.782 4.120 0.000 0.000 0.295 158 V C 0.603 176.677 176.094 -0.034 0.000 1.025 158 V CA -1.056 61.226 62.300 -0.030 0.000 0.859 158 V CB 1.689 33.497 31.823 -0.024 0.000 0.988 158 V HN 0.500 nan 8.190 nan 0.000 0.431 159 L N 5.524 126.728 121.223 -0.031 0.000 2.416 159 L HA 0.223 4.563 4.340 0.000 0.000 0.272 159 L C 1.382 178.237 176.870 -0.024 0.000 1.161 159 L CA 0.533 55.355 54.840 -0.030 0.000 0.845 159 L CB 0.786 42.830 42.059 -0.026 0.000 1.119 159 L HN 0.610 nan 8.230 nan 0.000 0.464 160 M N 3.237 122.823 119.600 -0.023 0.000 2.073 160 M HA -0.121 4.360 4.480 0.000 0.000 0.258 160 M C 1.541 177.829 176.300 -0.020 0.000 1.070 160 M CA 2.087 57.374 55.300 -0.022 0.000 1.103 160 M CB -1.425 31.162 32.600 -0.021 0.000 1.321 160 M HN 0.859 nan 8.290 nan 0.000 0.405 161 G N -1.027 107.762 108.800 -0.018 0.000 3.141 161 G HA2 0.388 4.348 3.960 0.000 0.000 0.218 161 G HA3 0.388 4.348 3.960 0.000 0.000 0.218 161 G C 0.871 175.764 174.900 -0.012 0.000 1.170 161 G CA 0.444 45.535 45.100 -0.015 0.000 0.769 161 G HN 0.756 nan 8.290 nan 0.000 0.546 162 G N -0.641 108.151 108.800 -0.013 0.000 2.606 162 G HA2 0.064 4.024 3.960 0.000 0.000 0.285 162 G HA3 0.064 4.024 3.960 0.000 0.000 0.285 162 G C 0.063 174.957 174.900 -0.010 0.000 1.311 162 G CA 0.819 45.912 45.100 -0.012 0.000 0.922 162 G HN 1.567 nan 8.290 nan 0.000 0.559 163 V N -4.590 115.319 119.914 -0.008 0.000 3.147 163 V HA 0.775 4.895 4.120 0.000 0.000 0.306 163 V C -2.689 173.402 176.094 -0.005 0.000 1.209 163 V CA -1.940 60.356 62.300 -0.007 0.000 1.023 163 V CB 1.684 33.503 31.823 -0.008 0.000 1.059 163 V HN 0.805 nan 8.190 nan 0.000 0.435 164 P HA 0.310 nan 4.420 nan 0.000 0.260 164 P C 1.009 178.308 177.300 -0.002 0.000 1.172 164 P CA 2.203 65.302 63.100 -0.002 0.000 0.760 164 P CB 0.453 32.152 31.700 -0.001 0.000 0.773 165 G N 1.207 110.006 108.800 -0.001 0.000 2.195 165 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 165 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 165 G C -0.084 174.814 174.900 -0.003 0.000 0.984 165 G CA -0.091 45.008 45.100 -0.002 0.000 0.633 165 G HN 0.558 nan 8.290 nan 0.000 0.525 166 V N 0.877 120.789 119.914 -0.004 0.000 2.531 166 V HA 0.501 4.622 4.120 0.000 0.000 0.301 166 V C 0.477 176.568 176.094 -0.006 0.000 1.034 166 V CA -0.820 61.476 62.300 -0.006 0.000 0.865 166 V CB 1.860 33.679 31.823 -0.008 0.000 0.995 166 V HN 0.432 nan 8.190 nan 0.000 0.424 167 E N 6.771 126.967 120.200 -0.006 0.000 2.694 167 E HA 0.008 4.359 4.350 0.000 0.000 0.250 167 E C -2.042 174.552 176.600 -0.009 0.000 0.963 167 E CA -0.796 55.600 56.400 -0.007 0.000 0.949 167 E CB 0.665 30.360 29.700 -0.009 0.000 0.911 167 E HN 0.445 nan 8.360 nan 0.000 0.500 168 P HA 0.072 nan 4.420 nan 0.000 0.274 168 P C -1.079 176.214 177.300 -0.013 0.000 1.256 168 P CA -0.436 62.658 63.100 -0.010 0.000 0.795 168 P CB 0.638 32.334 31.700 -0.007 0.000 1.038 169 A N 0.675 123.485 122.820 -0.017 0.000 2.445 169 A HA 0.094 4.414 4.320 0.000 0.000 0.242 169 A C 0.391 177.964 177.584 -0.019 0.000 1.075 169 A CA 0.014 52.039 52.037 -0.020 0.000 0.777 169 A CB -0.448 18.537 19.000 -0.024 0.000 1.013 169 A HN 0.542 nan 8.150 nan 0.000 0.493 170 D N 2.048 122.435 120.400 -0.022 0.000 2.347 170 D HA 0.403 5.043 4.640 0.000 0.000 0.235 170 D C -1.060 175.223 176.300 -0.029 0.000 1.149 170 D CA 0.095 54.082 54.000 -0.022 0.000 0.850 170 D CB 1.005 41.788 40.800 -0.028 0.000 1.061 170 D HN 0.118 nan 8.370 nan 0.000 0.487 171 V N 4.432 124.330 119.914 -0.027 0.000 2.448 171 V HA 0.295 4.415 4.120 0.000 0.000 0.295 171 V C 0.211 176.287 176.094 -0.031 0.000 1.025 171 V CA -0.849 61.430 62.300 -0.036 0.000 0.859 171 V CB 1.935 33.732 31.823 -0.043 0.000 0.988 171 V HN 0.324 nan 8.190 nan 0.000 0.431 172 V N 5.857 125.750 119.914 -0.035 0.000 2.398 172 V HA 0.455 4.575 4.120 0.000 0.000 0.286 172 V C -0.157 175.928 176.094 -0.015 0.000 1.026 172 V CA -0.516 61.768 62.300 -0.026 0.000 0.868 172 V CB 1.956 33.758 31.823 -0.036 0.000 0.982 172 V HN 0.615 nan 8.190 nan 0.000 0.443 173 V N 6.681 126.589 119.914 -0.010 0.000 2.398 173 V HA 0.478 4.598 4.120 0.000 0.000 0.286 173 V C -0.080 176.024 176.094 0.017 0.000 1.026 173 V CA -0.426 61.876 62.300 0.002 0.000 0.868 173 V CB 1.686 33.500 31.823 -0.015 0.000 0.982 173 V HN 0.670 nan 8.190 nan 0.000 0.443 174 I N 4.667 125.260 120.570 0.037 0.000 2.307 174 I HA 0.705 4.875 4.170 0.000 0.000 0.289 174 I C 0.698 176.828 176.117 0.022 0.000 1.021 174 I CA -0.007 61.315 61.300 0.036 0.000 1.224 174 I CB 1.109 39.154 38.000 0.075 0.000 1.376 174 I HN 0.872 nan 8.210 nan 0.000 0.470 175 G N 4.398 113.208 108.800 0.016 0.000 3.367 175 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 175 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 175 G C -0.296 174.628 174.900 0.040 0.000 1.146 175 G CA -0.341 44.770 45.100 0.019 0.000 0.913 175 G HN 0.883 nan 8.290 nan 0.000 0.554 176 A N 1.680 124.530 122.820 0.051 0.000 2.630 176 A HA 0.769 5.089 4.320 0.000 0.000 0.290 176 A C 1.502 179.142 177.584 0.094 0.000 1.267 176 A CA 1.194 53.283 52.037 0.086 0.000 0.950 176 A CB -0.171 18.880 19.000 0.085 0.000 1.144 176 A HN 2.118 nan 8.150 nan 0.000 0.527 177 G N -0.878 107.968 108.800 0.076 0.000 2.489 177 G HA2 0.305 4.265 3.960 0.000 0.000 0.271 177 G HA3 0.305 4.265 3.960 0.000 0.000 0.271 177 G C 1.027 175.996 174.900 0.116 0.000 1.427 177 G CA 0.698 45.842 45.100 0.073 0.000 1.057 177 G HN 0.172 nan 8.290 nan 0.000 0.532 178 T N 0.768 115.382 114.554 0.100 0.000 2.684 178 T HA -0.132 4.218 4.350 0.000 0.000 0.267 178 T C 2.774 177.577 174.700 0.170 0.000 1.036 178 T CA 2.108 64.294 62.100 0.144 0.000 1.148 178 T CB -0.502 68.428 68.868 0.103 0.000 0.863 178 T HN 0.591 nan 8.240 nan 0.000 0.436 179 A N 1.353 124.234 122.820 0.103 0.000 1.877 179 A HA 0.142 4.463 4.320 0.000 0.000 0.216 179 A C 2.656 180.279 177.584 0.065 0.000 1.186 179 A CA 1.863 53.943 52.037 0.071 0.000 0.620 179 A CB -1.394 17.626 19.000 0.034 0.000 0.822 179 A HN 0.513 nan 8.150 nan 0.000 0.443 180 G N -1.505 107.339 108.800 0.073 0.000 2.418 180 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 180 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 180 G C 1.563 176.510 174.900 0.079 0.000 1.158 180 G CA 1.308 46.443 45.100 0.058 0.000 0.771 180 G HN 0.646 nan 8.290 nan 0.000 0.545 181 Y N 1.864 122.182 120.300 0.030 0.000 2.165 181 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 181 Y C 2.554 178.488 175.900 0.058 0.000 1.155 181 Y CA 2.079 60.212 58.100 0.056 0.000 1.164 181 Y CB -0.321 38.189 38.460 0.084 0.000 0.978 181 Y HN 0.157 nan 8.280 nan 0.000 0.513 182 N N 0.431 119.033 118.700 -0.163 0.000 2.216 182 N HA -0.142 4.598 4.740 0.000 0.000 0.183 182 N C 2.016 177.414 175.510 -0.186 0.000 1.017 182 N CA 1.141 54.045 53.050 -0.243 0.000 0.861 182 N CB -0.376 38.104 38.487 -0.013 0.000 0.986 182 N HN 0.528 nan 8.380 nan 0.000 0.428 183 A N 1.588 124.343 122.820 -0.107 0.000 1.865 183 A HA -0.091 4.229 4.320 0.000 0.000 0.217 183 A C 2.425 179.923 177.584 -0.143 0.000 1.191 183 A CA 2.126 54.106 52.037 -0.096 0.000 0.623 183 A CB -0.969 17.997 19.000 -0.056 0.000 0.826 183 A HN 0.327 nan 8.150 nan 0.000 0.444 184 A N 0.168 122.884 122.820 -0.173 0.000 1.908 184 A HA -0.203 4.117 4.320 0.000 0.000 0.218 184 A C 2.208 179.591 177.584 -0.335 0.000 1.181 184 A CA 2.270 54.169 52.037 -0.231 0.000 0.627 184 A CB -0.518 18.347 19.000 -0.225 0.000 0.818 184 A HN 0.695 nan 8.150 nan 0.000 0.445 185 R N -0.519 119.750 120.500 -0.385 0.000 2.075 185 R HA -0.072 4.268 4.340 0.000 0.000 0.232 185 R C 1.618 177.818 176.300 -0.167 0.000 1.126 185 R CA 1.936 57.851 56.100 -0.308 0.000 0.963 185 R CB -0.376 29.776 30.300 -0.248 0.000 0.858 185 R HN 0.369 nan 8.270 nan 0.000 0.435 186 I N 1.265 121.746 120.570 -0.148 0.000 2.406 186 I HA 0.010 4.180 4.170 0.000 0.000 0.249 186 I C 2.475 178.541 176.117 -0.084 0.000 1.122 186 I CA 1.232 62.480 61.300 -0.087 0.000 1.431 186 I CB -1.496 36.464 38.000 -0.067 0.000 1.087 186 I HN 0.389 nan 8.210 nan 0.000 0.424 187 A N 1.082 123.839 122.820 -0.105 0.000 1.908 187 A HA -0.280 4.040 4.320 0.000 0.000 0.218 187 A C 2.179 179.706 177.584 -0.096 0.000 1.181 187 A CA 2.306 54.289 52.037 -0.090 0.000 0.627 187 A CB -1.022 17.922 19.000 -0.093 0.000 0.818 187 A HN 0.494 nan 8.150 nan 0.000 0.445 188 N N -0.179 118.436 118.700 -0.142 0.000 2.058 188 N HA -0.054 4.686 4.740 0.000 0.000 0.191 188 N C 1.792 177.257 175.510 -0.074 0.000 1.037 188 N CA 2.010 54.975 53.050 -0.141 0.000 0.848 188 N CB -0.659 37.668 38.487 -0.267 0.000 1.021 188 N HN 0.276 nan 8.380 nan 0.000 0.422 189 G N -0.016 108.754 108.800 -0.050 0.000 2.479 189 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 189 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 189 G C 1.262 176.152 174.900 -0.017 0.000 1.115 189 G CA 0.672 45.765 45.100 -0.011 0.000 0.757 189 G HN 0.363 nan 8.290 nan 0.000 0.560 190 M N 0.243 119.825 119.600 -0.030 0.000 2.618 190 M HA 0.210 4.690 4.480 0.000 0.000 0.240 190 M C 1.854 178.141 176.300 -0.023 0.000 1.123 190 M CA 0.697 55.983 55.300 -0.024 0.000 1.060 190 M CB 0.340 32.924 32.600 -0.027 0.000 1.535 190 M HN 0.341 nan 8.290 nan 0.000 0.507 191 G N 0.729 109.513 108.800 -0.026 0.000 2.159 191 G HA2 -0.218 3.742 3.960 0.000 0.000 0.256 191 G HA3 -0.218 3.742 3.960 0.000 0.000 0.256 191 G C 0.208 175.093 174.900 -0.025 0.000 0.977 191 G CA 0.066 45.153 45.100 -0.022 0.000 0.652 191 G HN 0.686 nan 8.290 nan 0.000 0.531 192 A N -0.138 122.661 122.820 -0.034 0.000 2.366 192 A HA 0.659 4.979 4.320 0.000 0.000 0.249 192 A C 0.782 178.349 177.584 -0.028 0.000 1.084 192 A CA 1.053 53.071 52.037 -0.031 0.000 0.794 192 A CB 0.361 19.337 19.000 -0.040 0.000 1.034 192 A HN 0.795 nan 8.150 nan 0.000 0.491 193 T N 1.888 116.438 114.554 -0.006 0.000 2.723 193 T HA 0.440 4.790 4.350 0.000 0.000 0.297 193 T C -0.200 174.517 174.700 0.028 0.000 0.925 193 T CA -0.115 62.002 62.100 0.029 0.000 1.030 193 T CB 0.079 68.986 68.868 0.064 0.000 0.905 193 T HN 0.403 nan 8.240 nan 0.000 0.502 194 V N 4.411 124.326 119.914 0.003 0.000 2.435 194 V HA 0.483 4.603 4.120 0.000 0.000 0.290 194 V C 0.415 176.532 176.094 0.037 0.000 1.030 194 V CA -0.758 61.526 62.300 -0.027 0.000 0.881 194 V CB 1.679 33.427 31.823 -0.125 0.000 0.983 194 V HN 0.864 nan 8.190 nan 0.000 0.445 195 T N 4.093 118.670 114.554 0.037 0.000 2.792 195 T HA 0.572 4.922 4.350 0.000 0.000 0.280 195 T C -0.387 174.324 174.700 0.018 0.000 0.990 195 T CA -0.412 61.724 62.100 0.061 0.000 0.960 195 T CB 1.684 70.579 68.868 0.044 0.000 0.939 195 T HN 0.349 nan 8.240 nan 0.000 0.439 196 V N 4.731 124.661 119.914 0.026 0.000 2.435 196 V HA 0.485 4.605 4.120 0.000 0.000 0.290 196 V C -0.248 175.863 176.094 0.029 0.000 1.030 196 V CA -0.805 61.507 62.300 0.020 0.000 0.881 196 V CB 1.364 33.201 31.823 0.024 0.000 0.983 196 V HN 0.722 nan 8.190 nan 0.000 0.445 197 L N 4.812 126.043 121.223 0.014 0.000 2.307 197 L HA 0.728 5.068 4.340 0.000 0.000 0.284 197 L C -0.373 176.486 176.870 -0.019 0.000 1.023 197 L CA -0.000 54.836 54.840 -0.006 0.000 0.810 197 L CB 1.608 43.655 42.059 -0.020 0.000 1.231 197 L HN 0.651 nan 8.230 nan 0.000 0.423 198 D N 1.320 121.690 120.400 -0.050 0.000 2.653 198 D HA 0.263 4.903 4.640 0.000 0.000 0.258 198 D C -0.099 176.097 176.300 -0.173 0.000 1.252 198 D CA -0.426 53.533 54.000 -0.068 0.000 0.777 198 D CB 2.172 42.972 40.800 -0.001 0.000 1.339 198 D HN 0.467 nan 8.370 nan 0.000 0.422 199 I N -0.964 119.500 120.570 -0.178 0.000 3.956 199 I HA 0.324 4.494 4.170 0.000 0.000 0.333 199 I C 0.566 176.728 176.117 0.075 0.000 1.302 199 I CA -0.270 60.886 61.300 -0.239 0.000 1.122 199 I CB 0.053 37.925 38.000 -0.214 0.000 1.013 199 I HN -0.037 nan 8.210 nan 0.000 0.405 200 N N 2.499 121.234 118.700 0.058 0.000 2.482 200 N HA 0.273 5.014 4.740 0.000 0.000 0.242 200 N C 0.796 176.375 175.510 0.115 0.000 1.100 200 N CA -0.017 53.087 53.050 0.090 0.000 0.946 200 N CB 0.595 39.115 38.487 0.056 0.000 1.227 200 N HN 0.344 nan 8.380 nan 0.000 0.508 201 I N 1.217 121.881 120.570 0.156 0.000 2.361 201 I HA -0.234 3.937 4.170 0.000 0.000 0.251 201 I C 1.681 177.853 176.117 0.092 0.000 1.133 201 I CA 0.715 62.102 61.300 0.144 0.000 1.413 201 I CB -0.003 38.075 38.000 0.129 0.000 1.073 201 I HN 0.410 nan 8.210 nan 0.000 0.424 202 D N 1.323 121.766 120.400 0.072 0.000 2.133 202 D HA -0.192 4.448 4.640 0.000 0.000 0.195 202 D C 2.176 178.507 176.300 0.051 0.000 0.997 202 D CA 1.362 55.393 54.000 0.052 0.000 0.840 202 D CB -0.031 40.792 40.800 0.039 0.000 0.947 202 D HN 0.351 nan 8.370 nan 0.000 0.452 203 K N 0.094 120.527 120.400 0.055 0.000 2.097 203 K HA -0.064 4.257 4.320 0.000 0.000 0.206 203 K C 2.367 179.013 176.600 0.077 0.000 1.049 203 K CA 0.496 56.816 56.287 0.055 0.000 0.933 203 K CB -0.040 32.493 32.500 0.054 0.000 0.717 203 K HN 0.172 nan 8.250 nan 0.000 0.442 204 L N 0.295 121.570 121.223 0.088 0.000 2.017 204 L HA -0.168 4.172 4.340 0.000 0.000 0.208 204 L C 2.685 179.612 176.870 0.096 0.000 1.073 204 L CA 1.168 56.068 54.840 0.100 0.000 0.745 204 L CB -0.460 41.666 42.059 0.112 0.000 0.894 204 L HN 0.176 nan 8.230 nan 0.000 0.432 205 R N 0.187 120.735 120.500 0.080 0.000 2.096 205 R HA -0.246 4.094 4.340 0.000 0.000 0.240 205 R C 2.381 178.720 176.300 0.066 0.000 1.139 205 R CA 1.929 58.069 56.100 0.067 0.000 0.952 205 R CB -0.151 30.180 30.300 0.051 0.000 0.854 205 R HN 0.424 nan 8.270 nan 0.000 0.436 206 Q N -0.076 119.760 119.800 0.060 0.000 2.084 206 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 206 Q C 2.239 178.300 176.000 0.101 0.000 0.978 206 Q CA 1.634 57.467 55.803 0.051 0.000 0.844 206 Q CB -0.087 28.661 28.738 0.016 0.000 0.898 206 Q HN 0.393 nan 8.270 nan 0.000 0.426 207 L N 0.289 121.609 121.223 0.162 0.000 2.093 207 L HA -0.202 4.139 4.340 0.000 0.000 0.208 207 L C 2.030 179.071 176.870 0.284 0.000 1.085 207 L CA 1.155 56.172 54.840 0.296 0.000 0.755 207 L CB -0.274 41.939 42.059 0.256 0.000 0.904 207 L HN 0.258 nan 8.230 nan 0.000 0.435 208 D N -0.094 120.407 120.400 0.168 0.000 2.117 208 D HA -0.182 4.458 4.640 0.000 0.000 0.197 208 D C 2.156 178.523 176.300 0.111 0.000 0.987 208 D CA 1.332 55.411 54.000 0.132 0.000 0.829 208 D CB 0.173 41.029 40.800 0.094 0.000 0.961 208 D HN 0.257 nan 8.370 nan 0.000 0.460 209 A N 0.251 123.118 122.820 0.079 0.000 1.873 209 A HA -0.160 4.160 4.320 0.000 0.000 0.215 209 A C 2.181 179.768 177.584 0.005 0.000 1.186 209 A CA 1.648 53.706 52.037 0.036 0.000 0.616 209 A CB -0.768 18.242 19.000 0.016 0.000 0.823 209 A HN 0.380 nan 8.150 nan 0.000 0.442 210 E N -1.400 118.794 120.200 -0.010 0.000 2.106 210 E HA -0.135 4.215 4.350 0.000 0.000 0.192 210 E C 0.611 176.983 176.600 -0.380 0.000 0.984 210 E CA 1.049 57.320 56.400 -0.216 0.000 0.806 210 E CB -0.091 29.434 29.700 -0.292 0.000 0.750 210 E HN 0.648 nan 8.360 nan 0.000 0.458 211 F N -0.855 119.117 119.950 0.036 0.000 2.639 211 F HA 0.234 4.761 4.527 0.000 0.000 0.302 211 F C 0.346 176.143 175.800 -0.006 0.000 1.097 211 F CA -0.506 57.501 58.000 0.012 0.000 1.294 211 F CB 0.332 39.332 39.000 0.000 0.000 1.027 211 F HN -0.045 nan 8.300 nan 0.000 0.550 212 C N 1.919 121.286 119.300 0.112 0.000 3.886 212 C HA -0.105 4.355 4.460 0.000 0.000 0.295 212 C C 1.832 176.863 174.990 0.069 0.000 1.411 212 C CA 0.522 59.582 59.018 0.070 0.000 2.059 212 C CB -2.180 25.584 27.740 0.040 0.000 1.329 212 C HN 1.086 nan 8.230 nan 0.000 0.670 213 G N -0.305 108.544 108.800 0.082 0.000 2.179 213 G HA2 -0.400 3.560 3.960 0.000 0.000 0.260 213 G HA3 -0.400 3.560 3.960 0.000 0.000 0.260 213 G C 0.899 175.759 174.900 -0.067 0.000 0.977 213 G CA 1.037 46.155 45.100 0.030 0.000 0.641 213 G HN 0.803 nan 8.290 nan 0.000 0.533 214 R N 0.130 120.614 120.500 -0.026 0.000 2.081 214 R HA 0.193 4.533 4.340 0.000 0.000 0.235 214 R C 1.193 177.302 176.300 -0.318 0.000 1.131 214 R CA 1.030 57.053 56.100 -0.129 0.000 0.960 214 R CB -0.158 30.137 30.300 -0.008 0.000 0.856 214 R HN 0.466 nan 8.270 nan 0.000 0.436 215 I N 2.433 122.851 120.570 -0.253 0.000 2.352 215 I HA 0.080 4.250 4.170 0.000 0.000 0.290 215 I C 0.013 176.002 176.117 -0.213 0.000 1.036 215 I CA -0.559 60.550 61.300 -0.318 0.000 1.336 215 I CB 0.984 38.723 38.000 -0.434 0.000 1.407 215 I HN 0.233 nan 8.210 nan 0.000 0.497 216 H N 4.326 123.375 119.070 -0.036 0.000 2.707 216 H HA 0.242 4.798 4.556 0.000 0.000 0.359 216 H C 0.111 175.444 175.328 0.008 0.000 1.113 216 H CA 0.020 56.066 56.048 -0.002 0.000 1.422 216 H CB 1.119 30.877 29.762 -0.007 0.000 1.443 216 H HN 0.524 nan 8.280 nan 0.000 0.591 217 T N 1.303 115.952 114.554 0.158 0.000 2.841 217 T HA 0.601 4.951 4.350 0.000 0.000 0.283 217 T C -0.005 174.764 174.700 0.115 0.000 1.000 217 T CA -1.235 60.934 62.100 0.115 0.000 0.977 217 T CB 1.954 70.886 68.868 0.107 0.000 0.979 217 T HN 0.365 nan 8.240 nan 0.000 0.446 218 R N 1.987 122.545 120.500 0.097 0.000 2.532 218 R HA 0.285 4.625 4.340 0.000 0.000 0.297 218 R C -1.247 175.125 176.300 0.120 0.000 0.984 218 R CA -0.862 55.300 56.100 0.104 0.000 0.884 218 R CB 1.573 31.911 30.300 0.064 0.000 1.182 218 R HN 0.891 nan 8.270 nan 0.000 0.442 219 Y N 1.395 121.725 120.300 0.049 0.000 2.620 219 Y HA -0.076 4.474 4.550 0.000 0.000 0.330 219 Y C 0.930 176.860 175.900 0.049 0.000 1.186 219 Y CA 0.878 59.007 58.100 0.048 0.000 1.467 219 Y CB 0.815 39.304 38.460 0.048 0.000 1.262 219 Y HN 0.549 nan 8.280 nan 0.000 0.550 220 S N 5.344 120.709 115.700 -0.558 0.000 4.069 220 S HA 0.114 4.584 4.470 0.000 0.000 0.192 220 S C -0.156 174.281 174.600 -0.271 0.000 1.441 220 S CA -0.251 57.762 58.200 -0.312 0.000 0.994 220 S CB -1.411 61.643 63.200 -0.244 0.000 1.456 220 S HN 0.737 nan 8.310 nan 0.000 0.458 221 S N 1.853 117.521 115.700 -0.054 0.000 2.600 221 S HA 0.542 5.013 4.470 0.000 0.000 0.265 221 S C 1.635 176.278 174.600 0.071 0.000 1.325 221 S CA -0.266 57.989 58.200 0.092 0.000 1.002 221 S CB 1.002 64.345 63.200 0.240 0.000 0.921 221 S HN 0.591 nan 8.310 nan 0.000 0.554 222 A N 0.881 123.755 122.820 0.090 0.000 1.908 222 A HA -0.080 4.241 4.320 0.000 0.000 0.218 222 A C 1.943 179.585 177.584 0.097 0.000 1.181 222 A CA 1.819 53.903 52.037 0.077 0.000 0.627 222 A CB -1.474 17.576 19.000 0.083 0.000 0.818 222 A HN 1.059 nan 8.150 nan 0.000 0.445 223 Y N 0.665 120.979 120.300 0.024 0.000 2.181 223 Y HA -0.184 4.367 4.550 0.000 0.000 0.288 223 Y C 2.357 178.265 175.900 0.013 0.000 1.146 223 Y CA 2.147 60.257 58.100 0.017 0.000 1.164 223 Y CB -0.041 38.433 38.460 0.023 0.000 0.982 223 Y HN 0.330 nan 8.280 nan 0.000 0.515 224 E N 0.384 120.598 120.200 0.023 0.000 2.072 224 E HA -0.206 4.144 4.350 0.000 0.000 0.191 224 E C 2.331 178.870 176.600 -0.102 0.000 0.985 224 E CA 1.248 57.607 56.400 -0.069 0.000 0.801 224 E CB -0.722 29.013 29.700 0.058 0.000 0.750 224 E HN 0.584 nan 8.360 nan 0.000 0.452 225 L N 1.409 122.600 121.223 -0.054 0.000 1.994 225 L HA -0.204 4.136 4.340 0.000 0.000 0.208 225 L C 2.229 179.057 176.870 -0.071 0.000 1.071 225 L CA 1.600 56.410 54.840 -0.050 0.000 0.745 225 L CB -0.133 41.912 42.059 -0.024 0.000 0.892 225 L HN 0.065 nan 8.230 nan 0.000 0.431 226 E N -0.329 119.824 120.200 -0.078 0.000 2.085 226 E HA -0.197 4.153 4.350 0.000 0.000 0.194 226 E C 2.025 178.542 176.600 -0.138 0.000 0.994 226 E CA 1.052 57.402 56.400 -0.084 0.000 0.801 226 E CB -0.459 29.203 29.700 -0.065 0.000 0.743 226 E HN 0.731 nan 8.360 nan 0.000 0.453 227 G N 1.602 110.261 108.800 -0.235 0.000 2.480 227 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 227 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 227 G C 1.771 176.571 174.900 -0.166 0.000 1.200 227 G CA 1.178 46.119 45.100 -0.266 0.000 0.782 227 G HN 0.361 nan 8.290 nan 0.000 0.554 228 A N -0.066 122.670 122.820 -0.140 0.000 1.892 228 A HA -0.041 4.279 4.320 0.000 0.000 0.218 228 A C 2.637 180.171 177.584 -0.083 0.000 1.188 228 A CA 2.237 54.217 52.037 -0.096 0.000 0.631 228 A CB -0.836 18.121 19.000 -0.071 0.000 0.822 228 A HN 0.321 nan 8.150 nan 0.000 0.447 229 V N -0.137 119.728 119.914 -0.082 0.000 2.358 229 V HA -0.244 3.877 4.120 0.000 0.000 0.246 229 V C 2.403 178.454 176.094 -0.073 0.000 1.047 229 V CA 2.318 64.569 62.300 -0.082 0.000 1.035 229 V CB -0.618 31.155 31.823 -0.083 0.000 0.658 229 V HN 0.558 nan 8.190 nan 0.000 0.452 230 K N -0.255 120.105 120.400 -0.067 0.000 2.209 230 K HA -0.107 4.213 4.320 0.000 0.000 0.204 230 K C 2.132 178.700 176.600 -0.052 0.000 1.048 230 K CA 1.089 57.346 56.287 -0.049 0.000 0.940 230 K CB -0.145 32.320 32.500 -0.059 0.000 0.729 230 K HN 0.413 nan 8.250 nan 0.000 0.451 231 R N 0.130 120.591 120.500 -0.064 0.000 2.300 231 R HA 0.164 4.504 4.340 0.000 0.000 0.199 231 R C 0.332 176.602 176.300 -0.051 0.000 0.920 231 R CA -0.128 55.938 56.100 -0.057 0.000 1.046 231 R CB 0.450 30.710 30.300 -0.067 0.000 0.984 231 R HN 0.014 nan 8.270 nan 0.000 0.493 232 A N 1.151 123.938 122.820 -0.056 0.000 2.354 232 A HA 0.105 4.425 4.320 0.000 0.000 0.269 232 A C 0.213 177.767 177.584 -0.050 0.000 1.109 232 A CA -0.482 51.522 52.037 -0.055 0.000 0.800 232 A CB 0.526 19.484 19.000 -0.069 0.000 1.045 232 A HN 0.043 nan 8.150 nan 0.000 0.489 233 D N -0.020 120.355 120.400 -0.043 0.000 2.213 233 D HA 0.061 4.701 4.640 0.000 0.000 0.205 233 D C -0.099 176.173 176.300 -0.046 0.000 0.961 233 D CA 1.166 55.143 54.000 -0.038 0.000 0.853 233 D CB 0.190 40.971 40.800 -0.030 0.000 0.967 233 D HN 0.322 nan 8.370 nan 0.000 0.496 234 L N 0.782 121.972 121.223 -0.054 0.000 2.476 234 L HA 0.332 4.673 4.340 0.000 0.000 0.269 234 L C -1.491 175.334 176.870 -0.075 0.000 0.965 234 L CA -0.742 54.061 54.840 -0.062 0.000 0.845 234 L CB 2.290 44.321 42.059 -0.046 0.000 1.259 234 L HN -0.357 nan 8.230 nan 0.000 0.403 235 V N 6.471 126.319 119.914 -0.109 0.000 2.384 235 V HA 0.502 4.622 4.120 0.000 0.000 0.287 235 V C 0.069 176.162 176.094 -0.002 0.000 1.020 235 V CA -0.368 61.875 62.300 -0.095 0.000 0.850 235 V CB 1.578 33.267 31.823 -0.223 0.000 0.987 235 V HN 0.617 nan 8.190 nan 0.000 0.436 236 I N 4.190 124.789 120.570 0.050 0.000 2.307 236 I HA 0.438 4.608 4.170 0.000 0.000 0.289 236 I C 0.993 177.199 176.117 0.148 0.000 1.021 236 I CA -0.136 61.218 61.300 0.090 0.000 1.224 236 I CB 1.421 39.427 38.000 0.010 0.000 1.376 236 I HN 0.723 nan 8.210 nan 0.000 0.470 237 G N 4.820 113.734 108.800 0.190 0.000 2.356 237 G HA2 0.484 4.444 3.960 0.000 0.000 0.300 237 G HA3 0.484 4.444 3.960 0.000 0.000 0.300 237 G C 0.248 175.066 174.900 -0.136 0.000 1.107 237 G CA -0.255 44.806 45.100 -0.064 0.000 0.960 237 G HN 0.790 nan 8.290 nan 0.000 0.418 238 A N 3.277 126.063 122.820 -0.057 0.000 2.812 238 A HA 0.487 4.807 4.320 0.000 0.000 0.294 238 A C 0.102 177.667 177.584 -0.032 0.000 1.014 238 A CA -0.255 51.755 52.037 -0.045 0.000 1.024 238 A CB 0.563 19.557 19.000 -0.009 0.000 1.162 238 A HN 0.543 nan 8.150 nan 0.000 0.511 239 V N 1.851 121.732 119.914 -0.054 0.000 2.356 239 V HA 0.204 4.324 4.120 0.000 0.000 0.258 239 V C 0.546 176.619 176.094 -0.034 0.000 1.065 239 V CA 0.006 62.285 62.300 -0.034 0.000 0.935 239 V CB 0.650 32.453 31.823 -0.034 0.000 1.061 239 V HN 0.668 nan 8.190 nan 0.000 0.484 245 K N -1.379 119.023 120.400 0.003 0.000 3.189 245 K HA 0.572 4.893 4.320 0.000 0.000 0.368 245 K C -1.381 175.217 176.600 -0.004 0.000 1.185 245 K CA -0.125 56.160 56.287 -0.003 0.000 0.941 245 K CB 0.253 32.751 32.500 -0.003 0.000 1.325 245 K HN 2.189 nan 8.250 nan 0.000 0.411 246 A N 2.444 125.258 122.820 -0.010 0.000 2.385 246 A HA 0.639 4.959 4.320 0.000 0.000 0.290 246 A C -2.667 174.910 177.584 -0.012 0.000 1.094 246 A CA -1.442 50.583 52.037 -0.020 0.000 0.729 246 A CB 1.017 19.992 19.000 -0.040 0.000 1.194 246 A HN 0.520 nan 8.150 nan 0.000 0.442 247 P HA 0.175 nan 4.420 nan 0.000 0.272 247 P C -0.864 176.449 177.300 0.022 0.000 1.223 247 P CA 0.002 63.109 63.100 0.011 0.000 0.784 247 P CB 0.676 32.384 31.700 0.012 0.000 0.923 248 K N 2.569 122.995 120.400 0.043 0.000 2.244 248 K HA 0.181 4.501 4.320 0.000 0.000 0.263 248 K C 0.454 177.115 176.600 0.102 0.000 1.103 248 K CA -0.556 55.779 56.287 0.079 0.000 0.966 248 K CB 0.512 33.064 32.500 0.087 0.000 1.429 248 K HN 0.264 nan 8.250 nan 0.000 0.434 249 L N 2.107 123.406 121.223 0.127 0.000 2.375 249 L HA 0.044 4.384 4.340 0.000 0.000 0.215 249 L C 0.420 177.377 176.870 0.145 0.000 1.108 249 L CA 0.774 55.686 54.840 0.119 0.000 0.830 249 L CB 0.543 42.665 42.059 0.105 0.000 0.959 249 L HN 0.197 nan 8.230 nan 0.000 0.457 250 V N -0.049 120.000 119.914 0.225 0.000 2.376 250 V HA 0.385 4.505 4.120 0.000 0.000 0.287 250 V C 0.215 176.409 176.094 0.167 0.000 1.015 250 V CA -0.839 61.549 62.300 0.147 0.000 0.834 250 V CB 1.214 33.041 31.823 0.007 0.000 1.001 250 V HN 0.264 nan 8.190 nan 0.000 0.428 251 S N 3.545 119.316 115.700 0.119 0.000 2.614 251 S HA 0.259 4.729 4.470 0.000 0.000 0.265 251 S C 0.972 175.651 174.600 0.131 0.000 1.303 251 S CA -0.605 57.667 58.200 0.120 0.000 1.000 251 S CB 0.833 64.085 63.200 0.088 0.000 0.935 251 S HN 0.603 nan 8.310 nan 0.000 0.551 252 N N 1.452 120.234 118.700 0.136 0.000 2.223 252 N HA -0.110 4.630 4.740 0.000 0.000 0.185 252 N C 1.892 177.479 175.510 0.129 0.000 1.016 252 N CA 1.387 54.539 53.050 0.170 0.000 0.863 252 N CB -0.834 37.744 38.487 0.151 0.000 0.983 252 N HN 0.742 nan 8.380 nan 0.000 0.429 253 S N 0.603 116.337 115.700 0.057 0.000 2.368 253 S HA -0.070 4.400 4.470 0.000 0.000 0.225 253 S C 1.829 176.389 174.600 -0.066 0.000 1.030 253 S CA 0.600 58.780 58.200 -0.033 0.000 0.999 253 S CB -0.230 62.982 63.200 0.020 0.000 0.844 253 S HN 0.253 nan 8.310 nan 0.000 0.459 254 L N 1.574 122.819 121.223 0.036 0.000 2.109 254 L HA 0.130 4.470 4.340 0.000 0.000 0.207 254 L C 2.263 179.145 176.870 0.020 0.000 1.086 254 L CA 1.412 56.297 54.840 0.075 0.000 0.760 254 L CB -0.630 41.466 42.059 0.063 0.000 0.910 254 L HN 0.221 nan 8.230 nan 0.000 0.437 255 V N 0.273 120.203 119.914 0.027 0.000 2.490 255 V HA -0.278 3.842 4.120 0.000 0.000 0.250 255 V C 2.788 178.855 176.094 -0.044 0.000 1.061 255 V CA 1.458 63.796 62.300 0.063 0.000 1.064 255 V CB -1.280 30.681 31.823 0.230 0.000 0.670 255 V HN 0.614 nan 8.190 nan 0.000 0.461 256 A N -0.813 121.820 122.820 -0.312 0.000 2.070 256 A HA -0.234 4.086 4.320 0.000 0.000 0.220 256 A C 1.779 179.093 177.584 -0.450 0.000 1.159 256 A CA 1.799 53.436 52.037 -0.666 0.000 0.656 256 A CB -0.711 17.726 19.000 -0.938 0.000 0.800 256 A HN 0.764 nan 8.150 nan 0.000 0.453 257 H N -1.837 117.166 119.070 -0.112 0.000 2.529 257 H HA 0.378 4.934 4.556 0.000 0.000 0.277 257 H C 0.360 175.654 175.328 -0.057 0.000 1.004 257 H CA -0.453 55.549 56.048 -0.076 0.000 1.167 257 H CB 0.055 29.779 29.762 -0.065 0.000 1.445 257 H HN 0.402 nan 8.280 nan 0.000 0.554 258 M N 0.748 120.367 119.600 0.031 0.000 2.283 258 M HA 0.179 4.659 4.480 0.000 0.000 0.314 258 M C 0.211 176.516 176.300 0.008 0.000 1.153 258 M CA -0.402 54.905 55.300 0.011 0.000 1.084 258 M CB 1.075 33.670 32.600 -0.009 0.000 1.468 258 M HN 0.043 nan 8.290 nan 0.000 0.474 259 K N 1.814 122.212 120.400 -0.003 0.000 2.472 259 K HA 0.125 4.445 4.320 0.000 0.000 0.280 259 K C -2.369 174.233 176.600 0.003 0.000 1.028 259 K CA -1.246 55.039 56.287 -0.003 0.000 1.045 259 K CB -0.414 32.078 32.500 -0.012 0.000 0.902 259 K HN 0.226 nan 8.250 nan 0.000 0.478 260 P HA -0.098 nan 4.420 nan 0.000 0.262 260 P C 0.620 177.927 177.300 0.012 0.000 1.182 260 P CA 0.862 63.970 63.100 0.014 0.000 0.761 260 P CB 0.492 32.199 31.700 0.011 0.000 0.795 261 G N 1.871 110.683 108.800 0.020 0.000 2.176 261 G HA2 -0.176 3.784 3.960 0.000 0.000 0.253 261 G HA3 -0.176 3.784 3.960 0.000 0.000 0.253 261 G C 0.459 175.366 174.900 0.011 0.000 0.979 261 G CA -0.066 45.045 45.100 0.018 0.000 0.641 261 G HN 0.845 nan 8.290 nan 0.000 0.530 262 A N -0.421 122.401 122.820 0.004 0.000 2.531 262 A HA 0.574 4.894 4.320 0.000 0.000 0.236 262 A C 0.586 178.160 177.584 -0.017 0.000 1.062 262 A CA 0.833 52.861 52.037 -0.016 0.000 0.760 262 A CB 0.722 19.703 19.000 -0.031 0.000 0.995 262 A HN 1.221 nan 8.150 nan 0.000 0.501 263 V N 3.580 123.471 119.914 -0.039 0.000 2.513 263 V HA 0.426 4.546 4.120 0.000 0.000 0.299 263 V C -0.256 175.757 176.094 -0.135 0.000 1.035 263 V CA -0.518 61.754 62.300 -0.046 0.000 0.889 263 V CB 1.390 33.212 31.823 -0.001 0.000 0.988 263 V HN 0.685 nan 8.190 nan 0.000 0.440 264 L N 5.297 126.383 121.223 -0.228 0.000 2.376 264 L HA 0.584 4.924 4.340 0.000 0.000 0.275 264 L C -0.724 176.053 176.870 -0.154 0.000 0.987 264 L CA -0.563 54.048 54.840 -0.382 0.000 0.828 264 L CB 1.891 43.317 42.059 -1.056 0.000 1.249 264 L HN 0.350 nan 8.230 nan 0.000 0.409 265 V N 2.223 122.158 119.914 0.035 0.000 2.334 265 V HA 0.260 4.380 4.120 0.000 0.000 0.281 265 V C -0.216 175.952 176.094 0.123 0.000 1.016 265 V CA -0.523 61.832 62.300 0.091 0.000 0.832 265 V CB 1.961 33.766 31.823 -0.031 0.000 0.999 265 V HN 0.593 nan 8.190 nan 0.000 0.439 266 D N 4.553 124.976 120.400 0.039 0.000 2.396 266 D HA 0.355 4.995 4.640 0.000 0.000 0.225 266 D C 0.743 176.961 176.300 -0.138 0.000 1.121 266 D CA -0.199 53.639 54.000 -0.270 0.000 0.853 266 D CB 1.334 41.917 40.800 -0.362 0.000 1.043 266 D HN 0.493 nan 8.370 nan 0.000 0.500 267 I N 2.137 122.621 120.570 -0.143 0.000 3.684 267 I HA 0.043 4.213 4.170 0.000 0.000 0.304 267 I C 1.459 177.513 176.117 -0.106 0.000 1.278 267 I CA 0.077 61.328 61.300 -0.083 0.000 1.272 267 I CB 0.220 38.188 38.000 -0.054 0.000 1.029 267 I HN 0.314 nan 8.210 nan 0.000 0.458 268 A N 0.205 122.926 122.820 -0.164 0.000 2.574 268 A HA 0.236 4.556 4.320 0.000 0.000 0.283 268 A C 1.647 179.155 177.584 -0.127 0.000 1.270 268 A CA -0.195 51.760 52.037 -0.137 0.000 0.945 268 A CB -0.192 18.713 19.000 -0.158 0.000 1.127 268 A HN 0.279 nan 8.150 nan 0.000 0.522 269 I N 0.626 121.124 120.570 -0.119 0.000 2.493 269 I HA -0.152 4.018 4.170 0.000 0.000 0.254 269 I C 0.938 176.996 176.117 -0.098 0.000 1.160 269 I CA 1.377 62.620 61.300 -0.094 0.000 1.445 269 I CB -0.063 37.895 38.000 -0.070 0.000 1.086 269 I HN 0.386 nan 8.210 nan 0.000 0.433 270 D N 0.441 120.769 120.400 -0.118 0.000 2.379 270 D HA -0.180 4.460 4.640 0.000 0.000 0.243 270 D C 1.144 177.365 176.300 -0.131 0.000 1.088 270 D CA 0.430 54.333 54.000 -0.162 0.000 0.925 270 D CB -0.047 40.630 40.800 -0.206 0.000 0.888 270 D HN 0.527 nan 8.370 nan 0.000 0.529 271 Q N -1.300 118.447 119.800 -0.088 0.000 1.936 271 Q HA 0.262 4.602 4.340 0.000 0.000 0.196 271 Q C 0.751 176.723 176.000 -0.047 0.000 0.792 271 Q CA 0.354 56.123 55.803 -0.056 0.000 0.972 271 Q CB 0.823 29.534 28.738 -0.046 0.000 1.235 271 Q HN 0.209 nan 8.270 nan 0.000 0.419 272 G N -0.532 108.238 108.800 -0.050 0.000 2.279 272 G HA2 -0.125 3.835 3.960 0.000 0.000 0.223 272 G HA3 -0.125 3.835 3.960 0.000 0.000 0.223 272 G C 0.473 175.354 174.900 -0.033 0.000 1.015 272 G CA -0.142 44.938 45.100 -0.033 0.000 0.621 272 G HN 1.233 nan 8.290 nan 0.000 0.506 273 G N -1.867 106.891 108.800 -0.070 0.000 2.719 273 G HA2 0.237 4.198 3.960 0.000 0.000 0.686 273 G HA3 0.237 4.198 3.960 0.000 0.000 0.686 273 G C 0.991 175.805 174.900 -0.143 0.000 1.201 273 G CA 0.704 45.732 45.100 -0.121 0.000 0.768 273 G HN 2.086 nan 8.290 nan 0.000 0.629 274 C N 0.011 119.125 119.300 -0.311 0.000 2.855 274 C HA 0.712 5.172 4.460 0.000 0.000 0.279 274 C C 0.913 175.865 174.990 -0.063 0.000 1.270 274 C CA -0.959 57.928 59.018 -0.219 0.000 1.702 274 C CB -1.824 25.784 27.740 -0.221 0.000 1.949 274 C HN 0.525 nan 8.230 nan 0.000 0.618 275 F N 1.328 121.316 119.950 0.064 0.000 2.450 275 F HA 0.369 4.896 4.527 0.000 0.000 0.332 275 F C 1.694 177.602 175.800 0.179 0.000 1.093 275 F CA -0.792 57.281 58.000 0.122 0.000 1.003 275 F CB 1.000 40.081 39.000 0.135 0.000 1.151 275 F HN 0.099 nan 8.300 nan 0.000 0.474 276 E N 2.242 122.656 120.200 0.357 0.000 2.097 276 E HA -0.178 4.172 4.350 0.000 0.000 0.196 276 E C 2.026 178.766 176.600 0.232 0.000 1.000 276 E CA 1.523 58.060 56.400 0.229 0.000 0.804 276 E CB -0.162 29.638 29.700 0.166 0.000 0.740 276 E HN 0.933 nan 8.360 nan 0.000 0.454 277 G N 0.039 109.036 108.800 0.328 0.000 2.920 277 G HA2 -0.017 3.943 3.960 0.000 0.000 0.208 277 G HA3 -0.017 3.943 3.960 0.000 0.000 0.208 277 G C 0.263 175.365 174.900 0.336 0.000 1.159 277 G CA -0.105 45.089 45.100 0.157 0.000 0.784 277 G HN 0.061 nan 8.290 nan 0.000 0.535 278 S N 0.580 116.606 115.700 0.543 0.000 2.531 278 S HA 0.441 4.911 4.470 0.000 0.000 0.279 278 S C 0.326 175.091 174.600 0.276 0.000 1.305 278 S CA -0.274 58.243 58.200 0.529 0.000 1.058 278 S CB 0.604 64.008 63.200 0.340 0.000 0.899 278 S HN 0.689 nan 8.310 nan 0.000 0.493 279 R N 2.144 122.812 120.500 0.280 0.000 2.744 279 R HA 0.630 4.970 4.340 0.000 0.000 0.279 279 R C -3.487 172.866 176.300 0.088 0.000 0.977 279 R CA -2.481 53.658 56.100 0.065 0.000 0.906 279 R CB 0.291 30.515 30.300 -0.126 0.000 1.197 279 R HN 0.214 nan 8.270 nan 0.000 0.463 280 P HA 0.051 nan 4.420 nan 0.000 0.268 280 P C -0.527 176.755 177.300 -0.031 0.000 1.204 280 P CA 0.035 63.120 63.100 -0.024 0.000 0.768 280 P CB 1.049 32.715 31.700 -0.057 0.000 0.842 281 T N -0.459 114.057 114.554 -0.063 0.000 2.807 281 T HA 0.698 5.048 4.350 0.000 0.000 0.277 281 T C -0.318 174.275 174.700 -0.179 0.000 1.006 281 T CA -0.603 61.448 62.100 -0.081 0.000 1.006 281 T CB 1.186 70.028 68.868 -0.043 0.000 1.274 281 T HN 0.186 nan 8.240 nan 0.000 0.569 282 T N -0.352 114.103 114.554 -0.165 0.000 2.906 282 T HA 0.445 4.795 4.350 0.000 0.000 0.295 282 T C 0.104 174.687 174.700 -0.195 0.000 1.061 282 T CA -0.535 61.466 62.100 -0.165 0.000 1.000 282 T CB 1.367 70.219 68.868 -0.028 0.000 1.103 282 T HN 0.634 nan 8.240 nan 0.000 0.486 283 Y N 0.671 120.949 120.300 -0.036 0.000 2.207 283 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 283 Y C 2.218 178.096 175.900 -0.037 0.000 1.156 283 Y CA 1.170 59.263 58.100 -0.012 0.000 1.182 283 Y CB 0.022 38.498 38.460 0.027 0.000 0.979 283 Y HN 0.628 nan 8.280 nan 0.000 0.521 284 D N -1.319 119.109 120.400 0.046 0.000 2.123 284 D HA -0.137 4.503 4.640 0.000 0.000 0.196 284 D C 0.127 176.195 176.300 -0.387 0.000 0.992 284 D CA 1.648 55.534 54.000 -0.190 0.000 0.833 284 D CB -0.154 40.484 40.800 -0.269 0.000 0.954 284 D HN 0.417 nan 8.370 nan 0.000 0.455 285 H N -1.666 117.431 119.070 0.044 0.000 2.448 285 H HA 0.192 4.748 4.556 0.000 0.000 0.237 285 H C -1.721 173.596 175.328 -0.017 0.000 1.391 285 H CA -1.142 54.926 56.048 0.035 0.000 1.477 285 H CB 1.680 31.460 29.762 0.031 0.000 1.520 285 H HN 0.037 nan 8.280 nan 0.000 0.502 286 P HA -0.095 nan 4.420 nan 0.000 0.220 286 P C 0.644 177.791 177.300 -0.255 0.000 1.152 286 P CA 0.907 63.862 63.100 -0.242 0.000 0.812 286 P CB 0.503 32.057 31.700 -0.243 0.000 0.792 287 T N -1.784 112.737 114.554 -0.055 0.000 2.940 287 T HA 0.647 4.997 4.350 0.000 0.000 0.288 287 T C -0.403 174.363 174.700 0.109 0.000 1.033 287 T CA -0.798 61.269 62.100 -0.054 0.000 1.033 287 T CB 1.569 70.419 68.868 -0.030 0.000 1.079 287 T HN 0.088 nan 8.240 nan 0.000 0.496 288 F N -1.186 118.787 119.950 0.038 0.000 2.685 288 F HA 0.872 5.399 4.527 0.000 0.000 0.315 288 F C -0.641 175.154 175.800 -0.009 0.000 1.126 288 F CA -1.920 56.077 58.000 -0.005 0.000 0.950 288 F CB 0.872 39.837 39.000 -0.059 0.000 1.360 288 F HN 0.846 nan 8.300 nan 0.000 0.469 289 A N 1.245 124.165 122.820 0.165 0.000 2.331 289 A HA 0.657 4.978 4.320 0.000 0.000 0.283 289 A C -0.839 176.731 177.584 -0.023 0.000 1.142 289 A CA -0.288 51.767 52.037 0.031 0.000 0.812 289 A CB 0.993 20.010 19.000 0.028 0.000 1.074 289 A HN 1.801 nan 8.150 nan 0.000 0.497 290 V N 4.582 124.387 119.914 -0.183 0.000 2.443 290 V HA 0.632 4.752 4.120 0.000 0.000 0.293 290 V C 0.244 176.245 176.094 -0.154 0.000 1.021 290 V CA -0.245 61.868 62.300 -0.311 0.000 0.848 290 V CB 0.048 31.506 31.823 -0.609 0.000 0.998 290 V HN 1.172 nan 8.190 nan 0.000 0.424 291 H N 3.705 122.741 119.070 -0.057 0.000 1.452 291 H HA -0.186 4.370 4.556 0.000 0.000 0.090 291 H C -0.020 175.298 175.328 -0.016 0.000 0.789 291 H CA 1.554 57.580 56.048 -0.037 0.000 1.901 291 H CB -0.926 28.809 29.762 -0.045 0.000 2.257 291 H HN 0.854 nan 8.280 nan 0.000 0.961 292 D N 1.804 122.290 120.400 0.143 0.000 2.538 292 D HA 0.227 4.867 4.640 0.000 0.000 0.234 292 D C 0.116 176.456 176.300 0.066 0.000 1.191 292 D CA 0.457 54.501 54.000 0.073 0.000 0.828 292 D CB 0.225 41.053 40.800 0.048 0.000 0.981 292 D HN 0.144 nan 8.370 nan 0.000 0.490 293 T N 0.180 114.784 114.554 0.084 0.000 2.916 293 T HA 0.495 4.845 4.350 0.000 0.000 0.292 293 T C -0.703 174.061 174.700 0.106 0.000 1.055 293 T CA -0.543 61.616 62.100 0.099 0.000 1.009 293 T CB 1.925 70.890 68.868 0.160 0.000 1.118 293 T HN -0.076 nan 8.240 nan 0.000 0.497 294 L N 2.968 124.253 121.223 0.102 0.000 2.313 294 L HA 0.554 4.894 4.340 0.000 0.000 0.283 294 L C -1.201 175.734 176.870 0.107 0.000 1.013 294 L CA -0.719 54.168 54.840 0.077 0.000 0.816 294 L CB 1.008 43.100 42.059 0.055 0.000 1.236 294 L HN 0.558 nan 8.230 nan 0.000 0.419 295 F N 2.981 122.688 119.950 -0.404 0.000 2.404 295 F HA 0.317 4.844 4.527 0.000 0.000 0.339 295 F C -0.143 175.434 175.800 -0.371 0.000 1.105 295 F CA -0.586 57.140 58.000 -0.456 0.000 1.087 295 F CB 1.142 39.587 39.000 -0.924 0.000 1.143 295 F HN 0.237 nan 8.300 nan 0.000 0.491 296 Y N 2.541 122.730 120.300 -0.185 0.000 2.328 296 Y HA 0.455 5.005 4.550 0.000 0.000 0.336 296 Y C -0.548 175.304 175.900 -0.081 0.000 0.960 296 Y CA -0.644 57.353 58.100 -0.171 0.000 1.134 296 Y CB 1.261 39.594 38.460 -0.212 0.000 1.166 296 Y HN 0.604 nan 8.280 nan 0.000 0.464 297 C N 6.295 125.445 119.300 -0.250 0.000 3.061 297 C HA 0.286 4.746 4.460 0.000 0.000 0.249 297 C C -0.536 174.327 174.990 -0.210 0.000 2.060 297 C CA -0.772 58.200 59.018 -0.077 0.000 1.649 297 C CB -1.098 26.719 27.740 0.129 0.000 3.268 297 C HN 0.640 nan 8.230 nan 0.000 0.457 298 V N 2.600 122.248 119.914 -0.444 0.000 2.529 298 V HA 0.334 4.454 4.120 0.000 0.000 0.292 298 V C 1.033 176.975 176.094 -0.253 0.000 1.028 298 V CA 0.260 62.285 62.300 -0.458 0.000 1.074 298 V CB 0.334 31.736 31.823 -0.702 0.000 0.958 298 V HN 0.648 nan 8.190 nan 0.000 0.481 299 A N 4.503 127.175 122.820 -0.246 0.000 2.477 299 A HA 0.327 4.647 4.320 0.000 0.000 0.246 299 A C 0.824 178.329 177.584 -0.132 0.000 1.078 299 A CA 0.106 52.043 52.037 -0.167 0.000 0.770 299 A CB -0.764 18.150 19.000 -0.144 0.000 1.011 299 A HN 1.170 nan 8.150 nan 0.000 0.494 300 N N 1.277 119.929 118.700 -0.080 0.000 2.708 300 N HA -0.197 4.543 4.740 0.000 0.000 0.255 300 N C 0.610 176.179 175.510 0.099 0.000 1.046 300 N CA 0.741 53.782 53.050 -0.014 0.000 0.715 300 N CB -1.141 37.349 38.487 0.005 0.000 0.895 300 N HN 0.793 nan 8.380 nan 0.000 0.545 301 M N -0.201 119.452 119.600 0.087 0.000 2.106 301 M HA -0.131 4.349 4.480 0.000 0.000 0.259 301 M C -0.787 175.642 176.300 0.215 0.000 1.068 301 M CA 1.990 57.407 55.300 0.195 0.000 1.100 301 M CB -0.713 31.976 32.600 0.148 0.000 1.351 301 M HN 0.205 nan 8.290 nan 0.000 0.404 302 P HA -0.131 nan 4.420 nan 0.000 0.221 302 P C 0.907 178.299 177.300 0.153 0.000 1.145 302 P CA 1.647 64.822 63.100 0.125 0.000 0.795 302 P CB -0.214 31.540 31.700 0.090 0.000 0.775 303 A N 0.161 123.089 122.820 0.180 0.000 2.024 303 A HA -0.202 4.118 4.320 0.000 0.000 0.220 303 A C 2.240 179.934 177.584 0.183 0.000 1.164 303 A CA 2.140 54.286 52.037 0.183 0.000 0.643 303 A CB -1.497 17.603 19.000 0.166 0.000 0.806 303 A HN 0.369 nan 8.150 nan 0.000 0.451 304 S N -0.679 115.116 115.700 0.158 0.000 2.561 304 S HA 0.123 4.594 4.470 0.000 0.000 0.225 304 S C 0.627 175.250 174.600 0.037 0.000 0.977 304 S CA 0.680 58.891 58.200 0.018 0.000 0.926 304 S CB -0.528 62.679 63.200 0.012 0.000 0.769 304 S HN 1.054 nan 8.310 nan 0.000 0.533 305 V N -1.722 118.240 119.914 0.079 0.000 2.454 305 V HA 0.501 4.621 4.120 0.000 0.000 0.255 305 V C -2.047 174.097 176.094 0.083 0.000 1.009 305 V CA -1.681 60.651 62.300 0.054 0.000 1.149 305 V CB 0.707 32.559 31.823 0.048 0.000 1.418 305 V HN 0.040 nan 8.190 nan 0.000 0.567 306 P HA -0.129 nan 4.420 nan 0.000 0.219 306 P C 1.549 178.930 177.300 0.135 0.000 1.150 306 P CA 1.342 64.526 63.100 0.140 0.000 0.814 306 P CB 0.585 32.396 31.700 0.184 0.000 0.787 307 K N 0.085 120.543 120.400 0.097 0.000 2.032 307 K HA -0.113 4.207 4.320 0.000 0.000 0.209 307 K C 1.981 178.684 176.600 0.172 0.000 1.048 307 K CA 2.215 58.579 56.287 0.129 0.000 0.927 307 K CB -0.801 31.724 32.500 0.042 0.000 0.712 307 K HN -0.020 nan 8.250 nan 0.000 0.441 308 T N -0.021 114.593 114.554 0.101 0.000 2.737 308 T HA -0.127 4.223 4.350 0.000 0.000 0.265 308 T C 1.970 176.762 174.700 0.153 0.000 1.038 308 T CA 1.652 63.812 62.100 0.099 0.000 1.144 308 T CB -0.316 68.587 68.868 0.057 0.000 0.866 308 T HN 0.512 nan 8.240 nan 0.000 0.434 309 S N 0.690 116.475 115.700 0.140 0.000 2.470 309 S HA -0.039 4.431 4.470 0.000 0.000 0.225 309 S C 2.119 176.808 174.600 0.147 0.000 1.006 309 S CA 0.881 59.164 58.200 0.139 0.000 0.934 309 S CB -0.806 62.471 63.200 0.128 0.000 0.778 309 S HN 0.343 nan 8.310 nan 0.000 0.517 310 T N 1.333 115.981 114.554 0.157 0.000 2.652 310 T HA -0.071 4.279 4.350 0.000 0.000 0.267 310 T C 1.330 176.053 174.700 0.038 0.000 1.039 310 T CA 1.831 63.989 62.100 0.096 0.000 1.153 310 T CB -0.558 68.358 68.868 0.080 0.000 0.863 310 T HN 0.544 nan 8.240 nan 0.000 0.428 311 Y N 1.126 121.454 120.300 0.045 0.000 2.200 311 Y HA 0.003 4.553 4.550 0.000 0.000 0.290 311 Y C 2.648 178.565 175.900 0.028 0.000 1.137 311 Y CA 0.876 58.996 58.100 0.033 0.000 1.163 311 Y CB -0.591 37.883 38.460 0.024 0.000 0.988 311 Y HN 0.198 nan 8.280 nan 0.000 0.518 312 A N -0.268 122.663 122.820 0.184 0.000 1.883 312 A HA -0.212 4.108 4.320 0.000 0.000 0.217 312 A C 2.153 179.777 177.584 0.067 0.000 1.186 312 A CA 1.845 53.952 52.037 0.117 0.000 0.624 312 A CB -1.092 17.974 19.000 0.110 0.000 0.822 312 A HN 0.431 nan 8.150 nan 0.000 0.444 313 L N 0.360 121.614 121.223 0.052 0.000 2.005 313 L HA -0.114 4.227 4.340 0.000 0.000 0.207 313 L C 2.763 179.562 176.870 -0.119 0.000 1.072 313 L CA 3.074 57.901 54.840 -0.023 0.000 0.744 313 L CB -1.051 41.017 42.059 0.015 0.000 0.895 313 L HN 0.564 nan 8.230 nan 0.000 0.433 314 T N -3.450 111.048 114.554 -0.093 0.000 2.951 314 T HA -0.098 4.252 4.350 0.000 0.000 0.268 314 T C 1.783 176.446 174.700 -0.061 0.000 1.073 314 T CA 1.057 63.087 62.100 -0.117 0.000 1.134 314 T CB -0.659 68.133 68.868 -0.126 0.000 0.884 314 T HN 0.319 nan 8.240 nan 0.000 0.479 315 N N 2.409 121.103 118.700 -0.010 0.000 2.149 315 N HA 0.035 4.775 4.740 0.000 0.000 0.188 315 N C 2.096 177.615 175.510 0.017 0.000 1.019 315 N CA 1.535 54.600 53.050 0.025 0.000 0.857 315 N CB -0.689 37.837 38.487 0.064 0.000 0.997 315 N HN 0.669 nan 8.380 nan 0.000 0.426 316 A N 0.072 122.892 122.820 -0.000 0.000 1.970 316 A HA -0.043 4.277 4.320 0.000 0.000 0.216 316 A C 2.235 179.854 177.584 0.058 0.000 1.170 316 A CA 1.718 53.769 52.037 0.024 0.000 0.645 316 A CB -0.679 18.324 19.000 0.005 0.000 0.816 316 A HN 0.471 nan 8.150 nan 0.000 0.447 317 T N -3.926 110.590 114.554 -0.062 0.000 3.067 317 T HA 0.035 4.385 4.350 0.000 0.000 0.257 317 T C 1.820 176.611 174.700 0.151 0.000 1.105 317 T CA 0.803 62.890 62.100 -0.021 0.000 1.104 317 T CB -0.244 68.325 68.868 -0.498 0.000 0.925 317 T HN 0.105 nan 8.240 nan 0.000 0.498 318 M N 2.162 121.794 119.600 0.055 0.000 2.082 318 M HA -0.004 4.476 4.480 0.000 0.000 0.258 318 M C -0.664 175.657 176.300 0.035 0.000 1.069 318 M CA 1.328 56.655 55.300 0.045 0.000 1.102 318 M CB -1.870 30.739 32.600 0.015 0.000 1.336 318 M HN 0.260 nan 8.290 nan 0.000 0.404 319 P HA -0.160 nan 4.420 nan 0.000 0.218 319 P C 1.291 178.482 177.300 -0.182 0.000 1.149 319 P CA 1.589 64.590 63.100 -0.165 0.000 0.817 319 P CB -0.428 31.084 31.700 -0.314 0.000 0.785 320 Y N -0.411 119.949 120.300 0.101 0.000 2.263 320 Y HA -0.104 4.446 4.550 0.000 0.000 0.292 320 Y C 2.642 178.600 175.900 0.096 0.000 1.130 320 Y CA 0.552 58.722 58.100 0.116 0.000 1.179 320 Y CB -1.347 37.273 38.460 0.267 0.000 0.998 320 Y HN -0.271 nan 8.280 nan 0.000 0.532 321 V N 0.332 120.435 119.914 0.314 0.000 2.343 321 V HA -0.296 3.824 4.120 0.000 0.000 0.247 321 V C 2.182 178.304 176.094 0.047 0.000 1.051 321 V CA 1.727 64.151 62.300 0.206 0.000 1.036 321 V CB -0.678 31.253 31.823 0.181 0.000 0.654 321 V HN 0.411 nan 8.190 nan 0.000 0.451 322 L N -0.567 120.673 121.223 0.029 0.000 2.141 322 L HA -0.109 4.231 4.340 0.000 0.000 0.209 322 L C 2.666 179.520 176.870 -0.027 0.000 1.094 322 L CA 1.142 55.976 54.840 -0.010 0.000 0.763 322 L CB -0.548 41.515 42.059 0.007 0.000 0.908 322 L HN 0.317 nan 8.230 nan 0.000 0.437 323 E N 0.201 120.408 120.200 0.013 0.000 2.076 323 E HA -0.100 4.250 4.350 0.000 0.000 0.190 323 E C 2.384 179.007 176.600 0.039 0.000 0.979 323 E CA 0.861 57.307 56.400 0.077 0.000 0.807 323 E CB -0.192 29.567 29.700 0.099 0.000 0.761 323 E HN 0.450 nan 8.360 nan 0.000 0.454 324 L N 0.666 121.883 121.223 -0.009 0.000 2.017 324 L HA -0.186 4.155 4.340 0.000 0.000 0.208 324 L C 2.529 179.344 176.870 -0.093 0.000 1.073 324 L CA 1.315 56.128 54.840 -0.045 0.000 0.745 324 L CB -0.533 41.462 42.059 -0.106 0.000 0.894 324 L HN 0.071 nan 8.230 nan 0.000 0.432 325 A N -0.287 122.424 122.820 -0.181 0.000 1.877 325 A HA -0.245 4.075 4.320 0.000 0.000 0.216 325 A C 1.941 179.333 177.584 -0.321 0.000 1.186 325 A CA 2.132 53.924 52.037 -0.408 0.000 0.620 325 A CB -0.544 18.026 19.000 -0.717 0.000 0.822 325 A HN 0.358 nan 8.150 nan 0.000 0.443 326 D N -1.635 118.625 120.400 -0.235 0.000 2.183 326 D HA -0.051 4.589 4.640 0.000 0.000 0.203 326 D C 1.283 177.280 176.300 -0.505 0.000 0.969 326 D CA 1.156 54.954 54.000 -0.337 0.000 0.842 326 D CB -0.125 40.291 40.800 -0.640 0.000 0.957 326 D HN 0.643 nan 8.370 nan 0.000 0.484 327 H N -1.517 117.553 119.070 -0.001 0.000 3.440 327 H HA 0.397 4.953 4.556 0.000 0.000 0.259 327 H C 1.194 176.481 175.328 -0.069 0.000 1.120 327 H CA 0.645 56.673 56.048 -0.032 0.000 1.191 327 H CB 1.084 30.821 29.762 -0.042 0.000 1.537 327 H HN 0.082 nan 8.280 nan 0.000 0.547 328 G N 1.424 110.234 108.800 0.018 0.000 2.781 328 G HA2 -0.240 3.721 3.960 0.000 0.000 0.683 328 G HA3 -0.240 3.721 3.960 0.000 0.000 0.683 328 G C 0.905 175.785 174.900 -0.033 0.000 1.390 328 G CA -0.104 44.983 45.100 -0.021 0.000 0.850 328 G HN 0.435 nan 8.290 nan 0.000 0.557 329 W N 0.655 121.915 121.300 -0.068 0.000 2.418 329 W HA 0.023 4.684 4.660 0.000 0.000 0.292 329 W C 1.969 178.431 176.519 -0.095 0.000 1.213 329 W CA 1.096 58.380 57.345 -0.102 0.000 1.283 329 W CB -0.545 28.840 29.460 -0.124 0.000 1.119 329 W HN 0.670 nan 8.180 nan 0.000 0.542 330 R N 1.113 120.975 120.500 -1.062 0.000 2.070 330 R HA -0.111 4.229 4.340 0.000 0.000 0.233 330 R C 2.783 178.845 176.300 -0.397 0.000 1.137 330 R CA 2.307 57.818 56.100 -0.983 0.000 0.945 330 R CB -0.772 28.831 30.300 -1.163 0.000 0.845 330 R HN 0.235 nan 8.270 nan 0.000 0.430 331 A N 0.647 123.288 122.820 -0.297 0.000 1.930 331 A HA -0.075 4.245 4.320 0.000 0.000 0.217 331 A C 2.272 179.791 177.584 -0.108 0.000 1.175 331 A CA 1.601 53.534 52.037 -0.172 0.000 0.627 331 A CB -0.504 18.420 19.000 -0.127 0.000 0.815 331 A HN 0.449 nan 8.150 nan 0.000 0.443 332 A N -1.024 121.767 122.820 -0.048 0.000 1.898 332 A HA -0.150 4.171 4.320 0.000 0.000 0.216 332 A C 2.269 179.860 177.584 0.011 0.000 1.181 332 A CA 1.657 53.699 52.037 0.009 0.000 0.620 332 A CB -1.178 17.855 19.000 0.054 0.000 0.819 332 A HN 0.588 nan 8.150 nan 0.000 0.442 333 C N -1.132 118.178 119.300 0.017 0.000 2.450 333 C HA 0.005 4.465 4.460 0.000 0.000 0.279 333 C C 2.822 177.817 174.990 0.009 0.000 1.335 333 C CA 0.837 59.882 59.018 0.045 0.000 1.749 333 C CB -1.315 26.496 27.740 0.118 0.000 1.963 333 C HN 0.600 nan 8.230 nan 0.000 0.501 334 R N 0.712 121.188 120.500 -0.040 0.000 2.096 334 R HA -0.103 4.237 4.340 0.000 0.000 0.235 334 R C 2.298 178.575 176.300 -0.038 0.000 1.127 334 R CA 1.648 57.719 56.100 -0.048 0.000 0.968 334 R CB -0.327 29.922 30.300 -0.086 0.000 0.861 334 R HN 0.425 nan 8.270 nan 0.000 0.440 335 S N 0.130 115.801 115.700 -0.048 0.000 2.436 335 S HA -0.022 4.448 4.470 0.000 0.000 0.228 335 S C 0.528 175.121 174.600 -0.012 0.000 1.014 335 S CA 0.480 58.651 58.200 -0.048 0.000 0.950 335 S CB 0.032 63.180 63.200 -0.087 0.000 0.784 335 S HN 0.193 nan 8.310 nan 0.000 0.504 336 N N 0.547 119.257 118.700 0.018 0.000 2.576 336 N HA 0.339 5.080 4.740 0.000 0.000 0.269 336 N C -2.635 172.918 175.510 0.072 0.000 1.058 336 N CA -2.125 50.959 53.050 0.057 0.000 0.860 336 N CB 1.638 40.184 38.487 0.099 0.000 1.249 336 N HN -0.169 nan 8.380 nan 0.000 0.525 337 P HA -0.059 nan 4.420 nan 0.000 0.218 337 P C 0.917 178.259 177.300 0.070 0.000 1.148 337 P CA 0.957 64.091 63.100 0.056 0.000 0.822 337 P CB 0.348 32.075 31.700 0.044 0.000 0.784 338 A N -0.496 122.382 122.820 0.096 0.000 1.908 338 A HA -0.192 4.129 4.320 0.000 0.000 0.218 338 A C 2.121 179.748 177.584 0.073 0.000 1.181 338 A CA 1.545 53.644 52.037 0.103 0.000 0.627 338 A CB -1.614 17.486 19.000 0.166 0.000 0.818 338 A HN 0.177 nan 8.150 nan 0.000 0.445 339 L N -0.387 120.904 121.223 0.114 0.000 2.056 339 L HA 0.024 4.365 4.340 0.000 0.000 0.207 339 L C 2.659 179.547 176.870 0.030 0.000 1.078 339 L CA 2.058 56.928 54.840 0.050 0.000 0.749 339 L CB -0.756 41.389 42.059 0.144 0.000 0.901 339 L HN 0.327 nan 8.230 nan 0.000 0.433 340 A N -0.818 122.036 122.820 0.056 0.000 1.972 340 A HA -0.190 4.130 4.320 0.000 0.000 0.219 340 A C 2.198 179.812 177.584 0.049 0.000 1.169 340 A CA 1.462 53.534 52.037 0.059 0.000 0.635 340 A CB -0.530 18.508 19.000 0.063 0.000 0.810 340 A HN 0.398 nan 8.150 nan 0.000 0.446 341 K N -0.534 119.894 120.400 0.045 0.000 2.281 341 K HA -0.123 4.197 4.320 0.000 0.000 0.203 341 K C 1.854 178.475 176.600 0.034 0.000 1.046 341 K CA 1.095 57.408 56.287 0.043 0.000 0.938 341 K CB -0.516 32.008 32.500 0.040 0.000 0.737 341 K HN 0.513 nan 8.250 nan 0.000 0.458 342 G N 0.847 109.662 108.800 0.024 0.000 2.623 342 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 342 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 342 G C 0.674 175.581 174.900 0.010 0.000 1.138 342 G CA -0.300 44.816 45.100 0.026 0.000 0.794 342 G HN 0.135 nan 8.290 nan 0.000 0.535 343 L N 1.505 122.729 121.223 0.002 0.000 2.601 343 L HA 0.027 4.367 4.340 0.000 0.000 0.277 343 L C 1.233 178.091 176.870 -0.020 0.000 1.219 343 L CA -0.130 54.690 54.840 -0.033 0.000 0.915 343 L CB 1.142 43.192 42.059 -0.015 0.000 1.160 343 L HN 0.105 nan 8.230 nan 0.000 0.494 344 S N -0.358 115.310 115.700 -0.052 0.000 2.931 344 S HA 0.130 4.600 4.470 0.000 0.000 0.251 344 S C 0.294 174.875 174.600 -0.032 0.000 1.078 344 S CA 0.359 58.544 58.200 -0.024 0.000 0.835 344 S CB 0.909 64.092 63.200 -0.030 0.000 0.798 344 S HN 0.825 nan 8.310 nan 0.000 0.495 345 T N -0.121 114.388 114.554 -0.076 0.000 2.896 345 T HA 0.625 4.975 4.350 0.000 0.000 0.297 345 T C -1.378 173.267 174.700 -0.093 0.000 1.108 345 T CA -0.552 61.506 62.100 -0.069 0.000 1.004 345 T CB 2.300 71.127 68.868 -0.068 0.000 1.159 345 T HN 0.269 nan 8.240 nan 0.000 0.499 346 H N 0.723 119.679 119.070 -0.189 0.000 3.184 346 H HA 0.179 4.735 4.556 0.000 0.000 0.317 346 H C -0.772 174.497 175.328 -0.100 0.000 1.065 346 H CA -0.205 55.703 56.048 -0.234 0.000 1.462 346 H CB 1.021 30.583 29.762 -0.333 0.000 2.037 346 H HN 1.077 nan 8.280 nan 0.000 0.431 347 E N 3.189 123.103 120.200 -0.476 0.000 2.360 347 E HA -0.258 4.092 4.350 0.000 0.000 0.238 347 E C 0.928 177.461 176.600 -0.113 0.000 1.186 347 E CA 0.986 57.225 56.400 -0.268 0.000 0.719 347 E CB -1.309 28.187 29.700 -0.340 0.000 1.236 347 E HN 1.110 nan 8.360 nan 0.000 0.386 348 G N -1.590 107.157 108.800 -0.088 0.000 2.199 348 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 348 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 348 G C 0.273 175.148 174.900 -0.041 0.000 0.982 348 G CA 0.154 45.221 45.100 -0.055 0.000 0.632 348 G HN 0.978 nan 8.290 nan 0.000 0.529 349 A N 0.018 122.816 122.820 -0.037 0.000 2.301 349 A HA 0.785 5.105 4.320 0.000 0.000 0.298 349 A C -0.094 177.480 177.584 -0.017 0.000 1.185 349 A CA -0.345 51.678 52.037 -0.023 0.000 0.830 349 A CB 1.199 20.193 19.000 -0.009 0.000 1.112 349 A HN 1.380 nan 8.150 nan 0.000 0.508 350 L N 3.323 124.545 121.223 -0.001 0.000 2.265 350 L HA 0.453 4.793 4.340 0.000 0.000 0.288 350 L C 0.046 176.963 176.870 0.077 0.000 1.058 350 L CA 0.148 55.012 54.840 0.039 0.000 0.809 350 L CB 0.575 42.675 42.059 0.068 0.000 1.179 350 L HN 0.689 nan 8.230 nan 0.000 0.429 351 L N 3.421 124.696 121.223 0.087 0.000 2.728 351 L HA 0.320 4.660 4.340 0.000 0.000 0.238 351 L C 0.590 177.657 176.870 0.328 0.000 1.143 351 L CA 0.070 54.977 54.840 0.112 0.000 0.937 351 L CB 0.089 42.166 42.059 0.030 0.000 1.225 351 L HN 0.685 nan 8.230 nan 0.000 0.507 352 S N -0.052 115.835 115.700 0.313 0.000 2.474 352 S HA 0.178 4.648 4.470 0.000 0.000 0.321 352 S C 0.867 175.498 174.600 0.052 0.000 1.080 352 S CA -0.598 57.721 58.200 0.199 0.000 1.106 352 S CB 1.587 64.834 63.200 0.078 0.000 0.984 352 S HN 0.298 nan 8.310 nan 0.000 0.464 353 E N 3.770 123.736 120.200 -0.390 0.000 2.106 353 E HA -0.154 4.196 4.350 0.000 0.000 0.192 353 E C 2.009 178.385 176.600 -0.373 0.000 0.984 353 E CA 0.780 56.612 56.400 -0.946 0.000 0.806 353 E CB 0.027 28.930 29.700 -1.329 0.000 0.750 353 E HN 0.780 nan 8.360 nan 0.000 0.458 354 R N 0.070 120.444 120.500 -0.210 0.000 2.083 354 R HA -0.151 4.189 4.340 0.000 0.000 0.237 354 R C 2.211 178.472 176.300 -0.065 0.000 1.137 354 R CA 1.652 57.686 56.100 -0.111 0.000 0.951 354 R CB -0.233 30.030 30.300 -0.062 0.000 0.851 354 R HN 0.056 nan 8.270 nan 0.000 0.434 355 V N 0.990 120.882 119.914 -0.036 0.000 2.307 355 V HA -0.213 3.907 4.120 0.000 0.000 0.245 355 V C 2.492 178.586 176.094 0.001 0.000 1.045 355 V CA 1.882 64.181 62.300 -0.002 0.000 1.024 355 V CB -0.898 30.937 31.823 0.020 0.000 0.651 355 V HN 0.589 nan 8.190 nan 0.000 0.449 356 A N -0.053 122.772 122.820 0.008 0.000 1.892 356 A HA -0.289 4.031 4.320 0.000 0.000 0.218 356 A C 2.407 179.989 177.584 -0.004 0.000 1.188 356 A CA 2.880 54.936 52.037 0.032 0.000 0.631 356 A CB -1.156 17.905 19.000 0.102 0.000 0.822 356 A HN 0.513 nan 8.150 nan 0.000 0.447 357 T N -0.093 114.430 114.554 -0.052 0.000 2.737 357 T HA -0.111 4.239 4.350 0.000 0.000 0.265 357 T C 1.543 176.229 174.700 -0.024 0.000 1.038 357 T CA 1.539 63.611 62.100 -0.046 0.000 1.144 357 T CB -0.460 68.362 68.868 -0.076 0.000 0.866 357 T HN 0.467 nan 8.240 nan 0.000 0.434 358 D N 1.000 121.386 120.400 -0.023 0.000 2.144 358 D HA -0.001 4.639 4.640 0.000 0.000 0.199 358 D C 1.912 178.211 176.300 -0.002 0.000 0.984 358 D CA 0.790 54.784 54.000 -0.010 0.000 0.834 358 D CB -0.205 40.591 40.800 -0.006 0.000 0.955 358 D HN 0.334 nan 8.370 nan 0.000 0.465 359 L N -1.161 120.062 121.223 0.001 0.000 2.416 359 L HA 0.216 4.556 4.340 0.000 0.000 0.216 359 L C 1.175 178.049 176.870 0.006 0.000 1.098 359 L CA 0.386 55.230 54.840 0.005 0.000 0.840 359 L CB 0.002 42.066 42.059 0.009 0.000 0.981 359 L HN 0.092 nan 8.230 nan 0.000 0.462 360 G N 1.188 109.993 108.800 0.008 0.000 2.291 360 G HA2 -0.189 3.771 3.960 0.000 0.000 0.271 360 G HA3 -0.189 3.771 3.960 0.000 0.000 0.271 360 G C -0.409 174.502 174.900 0.017 0.000 1.099 360 G CA 0.024 45.130 45.100 0.011 0.000 0.919 360 G HN 0.090 nan 8.290 nan 0.000 0.496 361 V N 0.153 120.083 119.914 0.027 0.000 2.876 361 V HA 0.692 4.812 4.120 0.000 0.000 0.312 361 V C -2.050 174.082 176.094 0.064 0.000 1.085 361 V CA -1.673 60.648 62.300 0.035 0.000 0.945 361 V CB 2.535 34.375 31.823 0.028 0.000 1.017 361 V HN 0.198 nan 8.190 nan 0.000 0.428 362 P HA 0.304 nan 4.420 nan 0.000 0.275 362 P C -1.293 176.098 177.300 0.151 0.000 1.228 362 P CA -0.155 63.001 63.100 0.094 0.000 0.786 362 P CB 0.362 32.093 31.700 0.051 0.000 0.927 363 F N 1.871 121.824 119.950 0.003 0.000 2.436 363 F HA 0.487 5.014 4.527 0.000 0.000 0.340 363 F C -0.586 175.220 175.800 0.010 0.000 1.113 363 F CA -0.267 57.736 58.000 0.005 0.000 1.022 363 F CB 1.080 40.084 39.000 0.006 0.000 1.128 363 F HN 0.099 nan 8.300 nan 0.000 0.466 364 T N 5.044 119.218 114.554 -0.633 0.000 2.779 364 T HA 0.200 4.550 4.350 0.000 0.000 0.280 364 T C -0.702 173.391 174.700 -1.011 0.000 0.987 364 T CA -0.479 61.239 62.100 -0.637 0.000 0.966 364 T CB 1.048 69.763 68.868 -0.255 0.000 0.933 364 T HN 0.592 nan 8.240 nan 0.000 0.442 365 E N 4.207 123.901 120.200 -0.843 0.000 2.366 365 E HA 0.146 4.497 4.350 0.000 0.000 0.266 365 E C -1.625 174.852 176.600 -0.205 0.000 1.015 365 E CA -1.812 54.272 56.400 -0.526 0.000 0.906 365 E CB 0.842 30.409 29.700 -0.221 0.000 0.979 365 E HN 0.216 nan 8.360 nan 0.000 0.443 366 P HA -0.217 nan 4.420 nan 0.000 0.217 366 P C 0.627 177.938 177.300 0.018 0.000 1.148 366 P CA 1.631 64.734 63.100 0.005 0.000 0.828 366 P CB 0.160 31.898 31.700 0.064 0.000 0.783 367 A N 0.157 122.985 122.820 0.013 0.000 1.978 367 A HA -0.215 4.106 4.320 0.000 0.000 0.220 367 A C 2.419 180.004 177.584 0.001 0.000 1.170 367 A CA 2.230 54.275 52.037 0.012 0.000 0.636 367 A CB -1.636 17.373 19.000 0.015 0.000 0.810 367 A HN 0.345 nan 8.150 nan 0.000 0.448 368 S N -1.174 114.517 115.700 -0.016 0.000 2.447 368 S HA -0.044 4.426 4.470 0.000 0.000 0.233 368 S C 1.604 176.213 174.600 0.014 0.000 1.006 368 S CA 1.438 59.630 58.200 -0.013 0.000 0.957 368 S CB -0.203 62.973 63.200 -0.039 0.000 0.773 368 S HN 0.355 nan 8.310 nan 0.000 0.507 369 V N 0.225 120.158 119.914 0.033 0.000 3.565 369 V HA 0.456 4.576 4.120 0.000 0.000 0.260 369 V C 0.796 176.938 176.094 0.080 0.000 1.231 369 V CA 0.136 62.487 62.300 0.085 0.000 1.100 369 V CB 0.013 31.898 31.823 0.104 0.000 0.807 369 V HN 0.433 nan 8.190 nan 0.000 0.454 370 L N 0.000 121.247 121.223 0.040 0.000 2.949 370 L HA 0.000 4.340 4.340 0.000 0.000 0.249 370 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 370 L CB 0.000 42.064 42.059 0.009 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502