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 2eez_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVIGVPKEIK TLENRVALTP GGVESLVRRG HTVLVERGAG EGSGLSDAEY DATA SEQUENCE ARAGAELVGR EEAWGAEMVV KVKEPLPEEY GFLREGLILF TYLHLAADRG DATA SEQUENCE LTEAMLRSGV TGIAYETVQL PDGTLPLLVP MSEVAGRMAP QVGAQFLEKP DATA SEQUENCE KGGRGVLLGG VPGVAPASVV ILGGGTVGTN AAKIALGMGA QVTILDVNHK DATA SEQUENCE RLQYLDDVFG GRVITLTATE ANIKKSVQHA DLLIGAVLXX XXXXXKLVTR DATA SEQUENCE DMLSLMKEGA VIVDVAXXXX XXXXXXXXXX XXXXXYVVDG VVHYGVANMP DATA SEQUENCE GAVPRTSTFA LTNQTLPYVL KLAEKGLDAL LEDAALLKGL NTHKGRLTHP DATA SEQUENCE GVAEAFGLPY TPPEEALRG 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 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.417 55.300 0.196 0.000 0.988 1 M CB 0.000 32.721 32.600 0.202 0.000 1.302 2 V N 4.634 124.600 119.914 0.087 0.000 2.432 2 V HA 0.511 4.631 4.120 0.001 0.000 0.275 2 V C -0.245 175.869 176.094 0.032 0.000 1.043 2 V CA -0.241 62.093 62.300 0.056 0.000 0.925 2 V CB 1.231 33.076 31.823 0.037 0.000 0.985 2 V HN 0.610 nan 8.190 nan 0.000 0.466 3 I N 3.712 124.289 120.570 0.012 0.000 2.433 3 I HA 0.640 4.811 4.170 0.001 0.000 0.292 3 I C 0.631 176.708 176.117 -0.066 0.000 1.001 3 I CA -0.428 60.856 61.300 -0.027 0.000 1.119 3 I CB 2.005 39.986 38.000 -0.032 0.000 1.289 3 I HN 0.693 nan 8.210 nan 0.000 0.438 4 G N 4.707 113.440 108.800 -0.112 0.000 2.379 4 G HA2 0.588 4.548 3.960 0.001 0.000 0.327 4 G HA3 0.588 4.548 3.960 0.001 0.000 0.327 4 G C -0.899 173.849 174.900 -0.254 0.000 1.145 4 G CA -0.356 44.631 45.100 -0.187 0.000 0.905 4 G HN 0.351 nan 8.290 nan 0.000 0.466 5 V N 4.471 124.226 119.914 -0.266 0.000 2.289 5 V HA 0.284 4.405 4.120 0.001 0.000 0.272 5 V C -2.251 173.653 176.094 -0.316 0.000 1.026 5 V CA -1.378 60.755 62.300 -0.279 0.000 0.807 5 V CB 1.491 33.163 31.823 -0.252 0.000 1.044 5 V HN 0.575 nan 8.190 nan 0.000 0.443 6 P HA 0.266 nan 4.420 nan 0.000 0.284 6 P C -0.488 176.702 177.300 -0.183 0.000 1.253 6 P CA -0.626 62.267 63.100 -0.346 0.000 0.800 6 P CB 0.827 32.160 31.700 -0.613 0.000 0.961 7 K N 2.744 123.085 120.400 -0.098 0.000 2.412 7 K HA 0.031 4.352 4.320 0.001 0.000 0.281 7 K C 0.008 176.609 176.600 0.002 0.000 1.027 7 K CA -0.177 56.082 56.287 -0.047 0.000 0.989 7 K CB 0.269 32.757 32.500 -0.020 0.000 0.935 7 K HN 0.373 nan 8.250 nan 0.000 0.475 8 E N 4.743 124.948 120.200 0.008 0.000 2.406 8 E HA -0.062 4.288 4.350 0.001 0.000 0.258 8 E C 0.873 177.508 176.600 0.059 0.000 1.043 8 E CA 0.272 56.698 56.400 0.042 0.000 0.929 8 E CB 0.362 30.088 29.700 0.043 0.000 0.969 8 E HN 0.621 nan 8.360 nan 0.000 0.462 9 I N 0.133 120.754 120.570 0.084 0.000 3.783 9 I HA 0.148 4.318 4.170 0.001 0.000 0.310 9 I C 0.904 177.061 176.117 0.067 0.000 1.274 9 I CA -0.276 61.071 61.300 0.078 0.000 1.294 9 I CB 0.204 38.262 38.000 0.098 0.000 1.051 9 I HN 0.045 nan 8.210 nan 0.000 0.435 10 K N 3.770 124.213 120.400 0.071 0.000 2.436 10 K HA 0.066 4.386 4.320 0.001 0.000 0.282 10 K C 0.348 176.976 176.600 0.047 0.000 1.044 10 K CA 0.184 56.506 56.287 0.059 0.000 1.028 10 K CB 0.419 32.958 32.500 0.065 0.000 0.919 10 K HN 0.419 nan 8.250 nan 0.000 0.474 11 T N 2.137 116.713 114.554 0.037 0.000 2.891 11 T HA 0.016 4.367 4.350 0.001 0.000 0.296 11 T C 1.122 175.842 174.700 0.034 0.000 1.025 11 T CA 0.108 62.227 62.100 0.032 0.000 1.149 11 T CB 0.133 69.016 68.868 0.024 0.000 1.007 11 T HN 0.831 nan 8.240 nan 0.000 0.528 12 L N -2.335 118.910 121.223 0.037 0.000 4.342 12 L HA -0.148 4.192 4.340 0.001 0.000 0.395 12 L C 0.705 177.602 176.870 0.045 0.000 0.764 12 L CA 1.285 56.149 54.840 0.040 0.000 2.417 12 L CB -1.466 40.615 42.059 0.037 0.000 1.210 12 L HN 0.775 nan 8.230 nan 0.000 0.626 13 E N 1.696 121.924 120.200 0.047 0.000 2.220 13 E HA 0.136 4.486 4.350 0.001 0.000 0.272 13 E C 0.496 177.127 176.600 0.052 0.000 1.099 13 E CA 0.523 56.955 56.400 0.054 0.000 0.907 13 E CB 0.224 29.960 29.700 0.060 0.000 1.022 13 E HN 0.312 nan 8.360 nan 0.000 0.428 14 N N 3.522 122.254 118.700 0.054 0.000 2.204 14 N HA 0.130 4.871 4.740 0.001 0.000 0.219 14 N C -0.525 175.015 175.510 0.051 0.000 1.151 14 N CA -0.296 52.785 53.050 0.052 0.000 0.867 14 N CB 0.512 39.032 38.487 0.054 0.000 1.043 14 N HN 0.183 nan 8.380 nan 0.000 0.516 15 R N 0.814 121.346 120.500 0.052 0.000 2.459 15 R HA 0.400 4.740 4.340 0.001 0.000 0.281 15 R C -0.783 175.533 176.300 0.025 0.000 1.050 15 R CA -0.384 55.742 56.100 0.043 0.000 1.055 15 R CB 2.079 32.417 30.300 0.063 0.000 1.045 15 R HN -0.125 nan 8.270 nan 0.000 0.495 16 V N 1.919 121.834 119.914 0.000 0.000 2.555 16 V HA 0.378 4.498 4.120 0.001 0.000 0.302 16 V C 0.661 176.731 176.094 -0.039 0.000 1.038 16 V CA -0.179 62.113 62.300 -0.013 0.000 0.887 16 V CB 1.654 33.492 31.823 0.025 0.000 0.991 16 V HN 0.973 nan 8.190 nan 0.000 0.434 17 A N 5.972 128.764 122.820 -0.047 0.000 2.209 17 A HA 0.306 4.626 4.320 0.001 0.000 0.212 17 A C 0.221 177.770 177.584 -0.059 0.000 1.158 17 A CA 0.821 52.827 52.037 -0.050 0.000 0.742 17 A CB -0.253 18.717 19.000 -0.050 0.000 0.790 17 A HN 0.672 nan 8.150 nan 0.000 0.472 18 L N -0.930 120.266 121.223 -0.044 0.000 2.472 18 L HA 0.463 4.803 4.340 0.001 0.000 0.260 18 L C -0.029 176.879 176.870 0.064 0.000 0.963 18 L CA 0.143 54.977 54.840 -0.010 0.000 0.829 18 L CB 2.255 44.315 42.059 0.001 0.000 1.348 18 L HN 0.194 nan 8.230 nan 0.000 0.408 19 T N 0.228 114.779 114.554 -0.005 0.000 2.945 19 T HA 0.578 4.928 4.350 0.001 0.000 0.286 19 T C -2.247 172.432 174.700 -0.035 0.000 1.025 19 T CA -1.941 60.104 62.100 -0.091 0.000 1.039 19 T CB 1.779 70.455 68.868 -0.320 0.000 1.068 19 T HN 0.408 nan 8.240 nan 0.000 0.497 20 P HA -0.095 nan 4.420 nan 0.000 0.216 20 P C 1.838 179.110 177.300 -0.047 0.000 1.157 20 P CA 1.751 64.697 63.100 -0.256 0.000 0.880 20 P CB -0.426 31.049 31.700 -0.374 0.000 0.791 21 G N -0.587 108.198 108.800 -0.025 0.000 2.469 21 G HA2 -0.262 3.698 3.960 0.001 0.000 0.219 21 G HA3 -0.262 3.698 3.960 0.001 0.000 0.219 21 G C 1.814 176.729 174.900 0.026 0.000 1.150 21 G CA 1.105 46.218 45.100 0.023 0.000 0.763 21 G HN 0.400 nan 8.290 nan 0.000 0.561 22 G N 0.131 108.942 108.800 0.019 0.000 2.408 22 G HA2 -0.090 3.870 3.960 0.001 0.000 0.217 22 G HA3 -0.090 3.870 3.960 0.001 0.000 0.217 22 G C 1.768 176.689 174.900 0.034 0.000 1.150 22 G CA 1.117 46.229 45.100 0.019 0.000 0.776 22 G HN 0.339 nan 8.290 nan 0.000 0.542 23 V N 0.568 120.520 119.914 0.064 0.000 2.295 23 V HA -0.183 3.938 4.120 0.001 0.000 0.246 23 V C 2.569 178.701 176.094 0.063 0.000 1.049 23 V CA 2.257 64.606 62.300 0.081 0.000 1.024 23 V CB -0.419 31.497 31.823 0.156 0.000 0.648 23 V HN 0.546 nan 8.190 nan 0.000 0.447 24 E N 0.019 120.250 120.200 0.052 0.000 2.058 24 E HA -0.237 4.113 4.350 0.001 0.000 0.194 24 E C 2.416 179.042 176.600 0.043 0.000 0.997 24 E CA 1.687 58.113 56.400 0.043 0.000 0.801 24 E CB -0.156 29.562 29.700 0.030 0.000 0.746 24 E HN 0.543 nan 8.360 nan 0.000 0.450 25 S N 0.302 116.024 115.700 0.037 0.000 2.365 25 S HA -0.164 4.306 4.470 0.001 0.000 0.225 25 S C 1.774 176.406 174.600 0.053 0.000 1.039 25 S CA 0.870 59.091 58.200 0.035 0.000 1.033 25 S CB -0.214 62.998 63.200 0.021 0.000 0.887 25 S HN 0.226 nan 8.310 nan 0.000 0.447 26 L N 1.295 122.547 121.223 0.047 0.000 1.994 26 L HA -0.064 4.276 4.340 0.001 0.000 0.208 26 L C 2.455 179.427 176.870 0.170 0.000 1.071 26 L CA 1.589 56.471 54.840 0.070 0.000 0.745 26 L CB -1.654 40.412 42.059 0.012 0.000 0.892 26 L HN 0.201 nan 8.230 nan 0.000 0.431 27 V N -0.296 119.684 119.914 0.111 0.000 2.332 27 V HA -0.296 3.824 4.120 0.001 0.000 0.248 27 V C 2.707 178.845 176.094 0.073 0.000 1.055 27 V CA 1.790 64.145 62.300 0.093 0.000 1.038 27 V CB -0.745 31.116 31.823 0.064 0.000 0.651 27 V HN 0.443 nan 8.190 nan 0.000 0.450 28 R N 0.394 120.933 120.500 0.065 0.000 2.139 28 R HA -0.153 4.187 4.340 0.001 0.000 0.243 28 R C 2.090 178.419 176.300 0.047 0.000 1.145 28 R CA 1.557 57.685 56.100 0.047 0.000 0.976 28 R CB -0.165 30.160 30.300 0.041 0.000 0.866 28 R HN 0.437 nan 8.270 nan 0.000 0.449 29 R N -1.081 119.473 120.500 0.089 0.000 2.391 29 R HA 0.156 4.496 4.340 0.001 0.000 0.249 29 R C 0.534 176.806 176.300 -0.047 0.000 0.957 29 R CA 0.503 56.649 56.100 0.078 0.000 1.093 29 R CB 0.736 31.158 30.300 0.203 0.000 1.156 29 R HN 0.481 nan 8.270 nan 0.000 0.526 30 G N 0.794 109.570 108.800 -0.040 0.000 2.143 30 G HA2 -0.292 3.669 3.960 0.001 0.000 0.249 30 G HA3 -0.292 3.669 3.960 0.001 0.000 0.249 30 G C -0.242 174.544 174.900 -0.190 0.000 0.981 30 G CA 0.061 45.091 45.100 -0.117 0.000 0.665 30 G HN 0.463 nan 8.290 nan 0.000 0.528 31 H N -0.282 118.792 119.070 0.007 0.000 2.508 31 H HA 0.674 5.230 4.556 0.001 0.000 0.358 31 H C 0.657 175.989 175.328 0.007 0.000 1.212 31 H CA 0.784 56.836 56.048 0.006 0.000 1.356 31 H CB 1.507 31.273 29.762 0.007 0.000 1.525 31 H HN 0.233 nan 8.280 nan 0.000 0.578 32 T N 1.071 115.708 114.554 0.137 0.000 2.809 32 T HA 0.480 4.830 4.350 0.001 0.000 0.284 32 T C -1.227 173.507 174.700 0.058 0.000 0.992 32 T CA -0.811 61.332 62.100 0.072 0.000 0.957 32 T CB 0.055 68.948 68.868 0.041 0.000 0.942 32 T HN 0.295 nan 8.240 nan 0.000 0.439 33 V N 6.139 126.076 119.914 0.038 0.000 2.398 33 V HA 0.508 4.629 4.120 0.001 0.000 0.286 33 V C -0.609 175.471 176.094 -0.023 0.000 1.026 33 V CA -1.013 61.289 62.300 0.004 0.000 0.868 33 V CB 1.328 33.155 31.823 0.007 0.000 0.982 33 V HN 0.728 nan 8.190 nan 0.000 0.443 34 L N 6.171 127.363 121.223 -0.052 0.000 2.264 34 L HA 0.446 4.787 4.340 0.001 0.000 0.287 34 L C -0.023 176.769 176.870 -0.130 0.000 1.039 34 L CA -0.107 54.691 54.840 -0.070 0.000 0.829 34 L CB 1.252 43.278 42.059 -0.055 0.000 1.211 34 L HN 0.428 nan 8.230 nan 0.000 0.427 35 V N 3.117 122.937 119.914 -0.156 0.000 2.383 35 V HA 0.262 4.382 4.120 0.001 0.000 0.275 35 V C 0.621 176.589 176.094 -0.210 0.000 1.036 35 V CA -0.933 61.205 62.300 -0.270 0.000 0.889 35 V CB 1.461 33.008 31.823 -0.460 0.000 0.985 35 V HN 0.682 nan 8.190 nan 0.000 0.459 36 E N 5.347 125.424 120.200 -0.205 0.000 2.324 36 E HA 0.137 4.487 4.350 0.001 0.000 0.271 36 E C 0.103 176.632 176.600 -0.119 0.000 1.028 36 E CA -0.584 55.739 56.400 -0.129 0.000 0.890 36 E CB 0.493 30.127 29.700 -0.110 0.000 1.004 36 E HN 0.525 nan 8.360 nan 0.000 0.431 37 R N 2.602 123.063 120.500 -0.064 0.000 2.538 37 R HA -0.032 4.308 4.340 0.001 0.000 0.273 37 R C 1.105 177.393 176.300 -0.020 0.000 0.967 37 R CA 0.884 56.965 56.100 -0.032 0.000 1.101 37 R CB -0.091 30.207 30.300 -0.002 0.000 0.908 37 R HN 0.943 nan 8.270 nan 0.000 0.411 38 G N 1.335 110.140 108.800 0.008 0.000 2.180 38 G HA2 -0.400 3.560 3.960 0.001 0.000 0.263 38 G HA3 -0.400 3.560 3.960 0.001 0.000 0.263 38 G C 0.961 175.870 174.900 0.016 0.000 0.989 38 G CA 0.564 45.681 45.100 0.030 0.000 0.692 38 G HN 0.798 nan 8.290 nan 0.000 0.526 39 A N -0.336 122.460 122.820 -0.040 0.000 2.019 39 A HA 0.384 4.704 4.320 0.001 0.000 0.219 39 A C 2.397 179.984 177.584 0.006 0.000 1.164 39 A CA 2.179 54.179 52.037 -0.061 0.000 0.644 39 A CB -0.266 18.628 19.000 -0.175 0.000 0.805 39 A HN 1.597 nan 8.150 nan 0.000 0.449 40 G N -1.413 107.451 108.800 0.106 0.000 3.324 40 G HA2 0.263 4.224 3.960 0.001 0.000 0.251 40 G HA3 0.263 4.224 3.960 0.001 0.000 0.251 40 G C 0.885 175.870 174.900 0.141 0.000 1.072 40 G CA 0.348 45.566 45.100 0.197 0.000 0.787 40 G HN 0.552 nan 8.290 nan 0.000 0.537 41 E N 0.491 120.755 120.200 0.106 0.000 2.150 41 E HA -0.051 4.300 4.350 0.001 0.000 0.193 41 E C 2.609 179.248 176.600 0.066 0.000 0.985 41 E CA 0.701 57.149 56.400 0.080 0.000 0.814 41 E CB -0.035 29.703 29.700 0.064 0.000 0.752 41 E HN 0.356 nan 8.360 nan 0.000 0.466 42 G N 0.277 109.114 108.800 0.061 0.000 2.479 42 G HA2 -0.216 3.744 3.960 0.001 0.000 0.220 42 G HA3 -0.216 3.744 3.960 0.001 0.000 0.220 42 G C 1.396 176.332 174.900 0.061 0.000 1.115 42 G CA 0.772 45.905 45.100 0.055 0.000 0.757 42 G HN 0.131 nan 8.290 nan 0.000 0.560 43 S N -0.593 115.147 115.700 0.066 0.000 2.602 43 S HA 0.421 4.891 4.470 0.001 0.000 0.240 43 S C 1.428 176.082 174.600 0.090 0.000 0.992 43 S CA 0.397 58.642 58.200 0.076 0.000 0.971 43 S CB 0.580 63.812 63.200 0.054 0.000 0.855 43 S HN 1.119 nan 8.310 nan 0.000 0.481 44 G N 1.893 110.738 108.800 0.075 0.000 2.143 44 G HA2 -0.231 3.730 3.960 0.001 0.000 0.248 44 G HA3 -0.231 3.730 3.960 0.001 0.000 0.248 44 G C -0.150 174.783 174.900 0.056 0.000 0.991 44 G CA -0.115 45.026 45.100 0.068 0.000 0.689 44 G HN 0.493 nan 8.290 nan 0.000 0.522 45 L N 2.171 123.425 121.223 0.052 0.000 2.277 45 L HA 0.551 4.891 4.340 0.001 0.000 0.284 45 L C 1.022 177.923 176.870 0.052 0.000 1.028 45 L CA -0.298 54.532 54.840 -0.017 0.000 0.835 45 L CB 1.487 43.492 42.059 -0.091 0.000 1.215 45 L HN 0.353 nan 8.230 nan 0.000 0.425 46 S N -0.104 115.608 115.700 0.020 0.000 2.617 46 S HA 0.166 4.636 4.470 0.001 0.000 0.269 46 S C 0.655 175.346 174.600 0.152 0.000 1.292 46 S CA -0.683 57.566 58.200 0.081 0.000 1.010 46 S CB 1.415 64.642 63.200 0.045 0.000 0.944 46 S HN 0.556 nan 8.310 nan 0.000 0.536 47 D N 1.762 122.268 120.400 0.177 0.000 2.158 47 D HA -0.082 4.559 4.640 0.001 0.000 0.197 47 D C 2.178 178.568 176.300 0.150 0.000 0.995 47 D CA 1.894 56.014 54.000 0.200 0.000 0.846 47 D CB -0.869 39.996 40.800 0.107 0.000 0.941 47 D HN 0.722 nan 8.370 nan 0.000 0.456 48 A N 0.913 123.783 122.820 0.083 0.000 1.902 48 A HA -0.229 4.091 4.320 0.001 0.000 0.217 48 A C 2.091 179.695 177.584 0.033 0.000 1.181 48 A CA 1.532 53.600 52.037 0.052 0.000 0.623 48 A CB -0.492 18.527 19.000 0.031 0.000 0.818 48 A HN 0.207 nan 8.150 nan 0.000 0.443 49 E N -1.300 118.894 120.200 -0.009 0.000 2.051 49 E HA -0.216 4.134 4.350 0.001 0.000 0.192 49 E C 1.878 178.422 176.600 -0.093 0.000 0.991 49 E CA 1.583 57.927 56.400 -0.092 0.000 0.799 49 E CB -0.340 29.238 29.700 -0.204 0.000 0.748 49 E HN 0.779 nan 8.360 nan 0.000 0.449 50 Y N 0.623 120.928 120.300 0.008 0.000 2.207 50 Y HA -0.228 4.322 4.550 0.001 0.000 0.287 50 Y C 2.359 178.262 175.900 0.005 0.000 1.156 50 Y CA 1.105 59.205 58.100 0.001 0.000 1.182 50 Y CB -0.642 37.813 38.460 -0.007 0.000 0.979 50 Y HN 0.066 nan 8.280 nan 0.000 0.521 51 A N 0.528 123.443 122.820 0.158 0.000 1.865 51 A HA -0.231 4.089 4.320 0.001 0.000 0.217 51 A C 2.277 179.898 177.584 0.062 0.000 1.191 51 A CA 1.904 53.997 52.037 0.093 0.000 0.623 51 A CB -0.630 18.412 19.000 0.069 0.000 0.826 51 A HN 0.429 nan 8.150 nan 0.000 0.444 52 R N -0.454 120.070 120.500 0.041 0.000 2.152 52 R HA -0.048 4.293 4.340 0.001 0.000 0.232 52 R C 2.196 178.513 176.300 0.027 0.000 1.117 52 R CA 0.982 57.097 56.100 0.025 0.000 0.981 52 R CB -0.439 29.866 30.300 0.009 0.000 0.870 52 R HN 0.516 nan 8.270 nan 0.000 0.451 53 A N 0.275 123.116 122.820 0.036 0.000 2.119 53 A HA 0.110 4.430 4.320 0.001 0.000 0.217 53 A C 1.573 179.191 177.584 0.056 0.000 1.153 53 A CA 1.195 53.257 52.037 0.042 0.000 0.692 53 A CB -0.080 18.951 19.000 0.052 0.000 0.799 53 A HN 0.470 nan 8.150 nan 0.000 0.458 54 G N -2.698 106.139 108.800 0.061 0.000 2.154 54 G HA2 0.205 4.166 3.960 0.001 0.000 0.186 54 G HA3 0.205 4.166 3.960 0.001 0.000 0.186 54 G C 0.302 175.238 174.900 0.061 0.000 1.000 54 G CA 0.167 45.299 45.100 0.053 0.000 0.664 54 G HN 1.436 nan 8.290 nan 0.000 0.513 55 A N -0.169 122.701 122.820 0.084 0.000 2.304 55 A HA 0.722 5.042 4.320 0.001 0.000 0.271 55 A C 0.233 177.844 177.584 0.045 0.000 1.091 55 A CA -0.031 52.049 52.037 0.071 0.000 0.812 55 A CB 0.532 19.601 19.000 0.115 0.000 1.056 55 A HN 0.376 nan 8.150 nan 0.000 0.489 56 E N 1.084 121.293 120.200 0.015 0.000 2.102 56 E HA 0.336 4.686 4.350 0.001 0.000 0.263 56 E C -1.167 175.426 176.600 -0.012 0.000 0.894 56 E CA -0.228 56.177 56.400 0.009 0.000 0.746 56 E CB 1.103 30.807 29.700 0.007 0.000 1.129 56 E HN 0.554 nan 8.360 nan 0.000 0.416 57 L N 4.944 126.165 121.223 -0.002 0.000 2.565 57 L HA 0.085 4.426 4.340 0.001 0.000 0.275 57 L C 0.470 177.330 176.870 -0.017 0.000 1.137 57 L CA -0.187 54.642 54.840 -0.019 0.000 0.915 57 L CB -0.497 41.567 42.059 0.007 0.000 1.232 57 L HN 0.339 nan 8.230 nan 0.000 0.473 58 V N 1.022 120.916 119.914 -0.033 0.000 3.485 58 V HA 0.928 5.049 4.120 0.001 0.000 0.293 58 V C 0.430 176.516 176.094 -0.013 0.000 1.253 58 V CA -0.383 61.907 62.300 -0.016 0.000 0.991 58 V CB 1.247 33.060 31.823 -0.016 0.000 1.252 58 V HN 0.555 nan 8.190 nan 0.000 0.473 59 G N -1.237 107.566 108.800 0.004 0.000 2.521 59 G HA2 0.434 4.394 3.960 0.001 0.000 0.323 59 G HA3 0.434 4.394 3.960 0.001 0.000 0.323 59 G C 0.333 175.246 174.900 0.023 0.000 1.211 59 G CA -0.545 44.566 45.100 0.018 0.000 0.979 59 G HN 0.846 nan 8.290 nan 0.000 0.490 60 R N -0.009 120.517 120.500 0.043 0.000 2.171 60 R HA -0.164 4.176 4.340 0.001 0.000 0.232 60 R C 2.318 178.671 176.300 0.088 0.000 1.116 60 R CA 2.469 58.608 56.100 0.065 0.000 0.901 60 R CB -0.807 29.551 30.300 0.096 0.000 0.850 60 R HN 0.660 nan 8.270 nan 0.000 0.431 61 E N 0.564 120.841 120.200 0.128 0.000 2.070 61 E HA -0.197 4.154 4.350 0.001 0.000 0.197 61 E C 2.033 178.728 176.600 0.159 0.000 1.004 61 E CA 1.746 58.267 56.400 0.200 0.000 0.805 61 E CB -0.234 29.635 29.700 0.282 0.000 0.744 61 E HN 0.498 nan 8.360 nan 0.000 0.451 62 E N -0.219 120.042 120.200 0.102 0.000 2.070 62 E HA -0.257 4.093 4.350 0.001 0.000 0.197 62 E C 2.006 178.631 176.600 0.042 0.000 1.004 62 E CA 1.096 57.538 56.400 0.071 0.000 0.805 62 E CB -0.171 29.552 29.700 0.040 0.000 0.744 62 E HN 0.310 nan 8.360 nan 0.000 0.451 63 A N -0.176 122.640 122.820 -0.007 0.000 2.019 63 A HA -0.168 4.152 4.320 0.001 0.000 0.219 63 A C 1.404 178.893 177.584 -0.158 0.000 1.164 63 A CA 1.005 52.977 52.037 -0.109 0.000 0.644 63 A CB -0.777 18.110 19.000 -0.189 0.000 0.805 63 A HN 0.412 nan 8.150 nan 0.000 0.449 64 W N -0.524 120.657 121.300 -0.199 0.000 3.256 64 W HA 0.276 4.936 4.660 0.000 0.000 0.269 64 W C 2.097 178.596 176.519 -0.033 0.000 1.310 64 W CA 0.348 57.576 57.345 -0.195 0.000 1.673 64 W CB -0.020 29.145 29.460 -0.492 0.000 1.115 64 W HN 0.349 nan 8.180 nan 0.000 0.686 65 G N 0.430 109.331 108.800 0.168 0.000 2.511 65 G HA2 0.131 4.092 3.960 0.001 0.000 0.217 65 G HA3 0.131 4.092 3.960 0.001 0.000 0.217 65 G C 0.971 175.927 174.900 0.092 0.000 1.133 65 G CA 0.367 45.553 45.100 0.142 0.000 0.792 65 G HN 0.168 nan 8.290 nan 0.000 0.539 66 A N 0.386 123.234 122.820 0.047 0.000 2.455 66 A HA 0.328 4.648 4.320 0.001 0.000 0.244 66 A C 1.217 178.827 177.584 0.042 0.000 1.099 66 A CA 0.457 52.509 52.037 0.026 0.000 0.786 66 A CB 0.329 19.319 19.000 -0.017 0.000 1.051 66 A HN 0.381 nan 8.150 nan 0.000 0.508 67 E N -0.646 119.576 120.200 0.036 0.000 2.106 67 E HA -0.060 4.290 4.350 0.001 0.000 0.192 67 E C 0.638 177.258 176.600 0.032 0.000 0.984 67 E CA 1.124 57.550 56.400 0.042 0.000 0.806 67 E CB 0.041 29.765 29.700 0.038 0.000 0.750 67 E HN 0.672 nan 8.360 nan 0.000 0.458 68 M N 0.814 120.419 119.600 0.009 0.000 2.465 68 M HA 0.367 4.848 4.480 0.001 0.000 0.316 68 M C -1.754 174.516 176.300 -0.051 0.000 1.121 68 M CA -0.656 54.639 55.300 -0.008 0.000 0.934 68 M CB 2.127 34.720 32.600 -0.011 0.000 1.692 68 M HN -0.272 nan 8.290 nan 0.000 0.444 69 V N 5.130 124.996 119.914 -0.081 0.000 2.407 69 V HA 0.431 4.552 4.120 0.001 0.000 0.291 69 V C -0.872 175.126 176.094 -0.161 0.000 1.018 69 V CA -0.689 61.479 62.300 -0.220 0.000 0.842 69 V CB 1.858 33.423 31.823 -0.429 0.000 0.996 69 V HN 0.703 nan 8.190 nan 0.000 0.426 70 V N 6.169 125.997 119.914 -0.142 0.000 2.333 70 V HA 0.491 4.611 4.120 0.001 0.000 0.274 70 V C 0.175 176.172 176.094 -0.162 0.000 1.028 70 V CA -0.530 61.729 62.300 -0.068 0.000 0.851 70 V CB 1.063 32.898 31.823 0.020 0.000 1.000 70 V HN 0.803 nan 8.190 nan 0.000 0.456 71 K N 2.729 123.011 120.400 -0.198 0.000 2.331 71 K HA 0.691 5.012 4.320 0.001 0.000 0.238 71 K C 0.211 176.737 176.600 -0.123 0.000 1.058 71 K CA -0.778 55.403 56.287 -0.177 0.000 0.871 71 K CB 2.483 34.871 32.500 -0.186 0.000 1.292 71 K HN 0.235 nan 8.250 nan 0.000 0.470 72 V N 0.315 120.214 119.914 -0.026 0.000 2.602 72 V HA 0.071 4.192 4.120 0.001 0.000 0.235 72 V C 0.255 176.448 176.094 0.164 0.000 1.087 72 V CA 0.885 63.241 62.300 0.094 0.000 1.117 72 V CB 0.068 31.963 31.823 0.120 0.000 0.820 72 V HN 0.519 nan 8.190 nan 0.000 0.490 73 K N 1.733 122.217 120.400 0.140 0.000 2.090 73 K HA 0.300 4.620 4.320 0.001 0.000 0.249 73 K C 0.131 176.817 176.600 0.142 0.000 0.995 73 K CA -0.474 55.920 56.287 0.177 0.000 0.914 73 K CB 0.739 33.325 32.500 0.143 0.000 1.057 73 K HN 0.438 nan 8.250 nan 0.000 0.462 74 E N 1.648 121.954 120.200 0.176 0.000 2.425 74 E HA 0.118 4.468 4.350 0.001 0.000 0.258 74 E C -2.354 174.366 176.600 0.200 0.000 1.151 74 E CA -1.580 54.919 56.400 0.166 0.000 0.958 74 E CB -0.550 29.259 29.700 0.182 0.000 0.968 74 E HN 0.127 nan 8.360 nan 0.000 0.451 75 P HA 0.161 nan 4.420 nan 0.000 0.271 75 P C -0.581 176.963 177.300 0.406 0.000 1.226 75 P CA 0.079 63.382 63.100 0.339 0.000 0.765 75 P CB 0.432 32.318 31.700 0.311 0.000 0.835 76 L N 6.574 127.977 121.223 0.300 0.000 2.399 76 L HA 0.242 4.583 4.340 0.001 0.000 0.266 76 L C -1.117 175.694 176.870 -0.098 0.000 1.114 76 L CA -2.059 52.873 54.840 0.154 0.000 0.804 76 L CB 0.614 42.715 42.059 0.071 0.000 1.146 76 L HN 0.245 nan 8.230 nan 0.000 0.451 77 P HA -0.285 nan 4.420 nan 0.000 0.217 77 P C 1.276 178.151 177.300 -0.708 0.000 1.162 77 P CA 1.393 63.654 63.100 -1.399 0.000 0.901 77 P CB 0.099 31.368 31.700 -0.719 0.000 0.793 78 E N -0.109 119.901 120.200 -0.316 0.000 2.333 78 E HA -0.255 4.095 4.350 0.001 0.000 0.200 78 E C 1.218 177.766 176.600 -0.086 0.000 1.010 78 E CA 1.225 57.530 56.400 -0.158 0.000 0.841 78 E CB -0.230 29.430 29.700 -0.068 0.000 0.757 78 E HN 0.399 nan 8.360 nan 0.000 0.508 79 E N -1.147 119.040 120.200 -0.022 0.000 2.447 79 E HA -0.032 4.318 4.350 0.001 0.000 0.204 79 E C 1.265 177.886 176.600 0.034 0.000 0.977 79 E CA -0.169 56.261 56.400 0.049 0.000 0.950 79 E CB 0.028 29.769 29.700 0.069 0.000 0.975 79 E HN 0.266 nan 8.360 nan 0.000 0.496 80 Y N 1.323 121.546 120.300 -0.128 0.000 2.215 80 Y HA -0.239 4.311 4.550 0.000 0.000 0.282 80 Y C 2.487 178.269 175.900 -0.196 0.000 1.207 80 Y CA 1.392 59.420 58.100 -0.119 0.000 1.196 80 Y CB -1.402 37.006 38.460 -0.086 0.000 0.969 80 Y HN 0.133 nan 8.280 nan 0.000 0.528 81 G N -1.066 107.629 108.800 -0.176 0.000 2.442 81 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 81 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 81 G C 1.458 176.102 174.900 -0.426 0.000 1.141 81 G CA 0.880 45.758 45.100 -0.371 0.000 0.763 81 G HN 0.419 nan 8.290 nan 0.000 0.554 82 F N 0.647 120.410 119.950 -0.311 0.000 2.407 82 F HA 0.261 4.788 4.527 0.001 0.000 0.299 82 F C 1.227 176.977 175.800 -0.084 0.000 1.097 82 F CA -0.207 57.621 58.000 -0.287 0.000 1.422 82 F CB -0.286 38.276 39.000 -0.730 0.000 1.067 82 F HN -0.105 nan 8.300 nan 0.000 0.539 83 L N 3.477 124.744 121.223 0.074 0.000 2.654 83 L HA 0.052 4.393 4.340 0.001 0.000 0.271 83 L C 0.450 177.363 176.870 0.072 0.000 1.169 83 L CA 0.362 55.265 54.840 0.106 0.000 0.947 83 L CB -0.356 41.721 42.059 0.030 0.000 1.232 83 L HN 0.235 nan 8.230 nan 0.000 0.486 84 R N 1.607 122.170 120.500 0.105 0.000 2.867 84 R HA 0.358 4.698 4.340 0.001 0.000 0.268 84 R C 0.373 176.712 176.300 0.064 0.000 1.014 84 R CA -0.972 55.170 56.100 0.070 0.000 0.946 84 R CB 1.415 31.764 30.300 0.081 0.000 1.208 84 R HN 0.391 nan 8.270 nan 0.000 0.477 85 E N 0.971 121.194 120.200 0.038 0.000 2.058 85 E HA -0.141 4.210 4.350 0.001 0.000 0.194 85 E C 1.288 177.917 176.600 0.049 0.000 0.997 85 E CA 1.898 58.314 56.400 0.026 0.000 0.801 85 E CB -0.348 29.351 29.700 -0.001 0.000 0.746 85 E HN 0.835 nan 8.360 nan 0.000 0.450 86 G N 0.559 109.392 108.800 0.056 0.000 3.262 86 G HA2 0.104 4.065 3.960 0.001 0.000 0.228 86 G HA3 0.104 4.065 3.960 0.001 0.000 0.228 86 G C -0.034 174.912 174.900 0.078 0.000 1.197 86 G CA -0.339 44.800 45.100 0.065 0.000 0.819 86 G HN 0.122 nan 8.290 nan 0.000 0.531 87 L N 1.016 122.294 121.223 0.092 0.000 2.289 87 L HA 0.672 5.012 4.340 0.001 0.000 0.285 87 L C -0.491 176.434 176.870 0.092 0.000 1.049 87 L CA -1.476 53.425 54.840 0.103 0.000 0.804 87 L CB 1.542 43.691 42.059 0.150 0.000 1.195 87 L HN 0.001 nan 8.230 nan 0.000 0.428 88 I N 5.858 126.465 120.570 0.062 0.000 2.307 88 I HA 0.434 4.604 4.170 0.001 0.000 0.289 88 I C -1.458 174.681 176.117 0.037 0.000 1.021 88 I CA -0.247 61.072 61.300 0.032 0.000 1.224 88 I CB 1.045 39.036 38.000 -0.014 0.000 1.376 88 I HN 0.634 nan 8.210 nan 0.000 0.470 89 L N 8.553 129.810 121.223 0.057 0.000 2.272 89 L HA 0.565 4.906 4.340 0.001 0.000 0.289 89 L C -1.590 175.332 176.870 0.087 0.000 1.032 89 L CA -0.169 54.704 54.840 0.054 0.000 0.810 89 L CB 1.029 43.141 42.059 0.087 0.000 1.205 89 L HN 0.581 nan 8.230 nan 0.000 0.422 90 F N 5.180 125.030 119.950 -0.167 0.000 2.382 90 F HA 0.733 5.260 4.527 0.001 0.000 0.361 90 F C -0.101 175.367 175.800 -0.553 0.000 1.109 90 F CA -0.192 57.658 58.000 -0.250 0.000 1.031 90 F CB 1.095 40.044 39.000 -0.084 0.000 1.234 90 F HN 0.622 nan 8.300 nan 0.000 0.445 91 T N 3.854 117.841 114.554 -0.944 0.000 2.658 91 T HA 0.317 4.667 4.350 0.001 0.000 0.305 91 T C -1.930 172.098 174.700 -1.119 0.000 1.551 91 T CA -0.407 60.877 62.100 -1.359 0.000 0.985 91 T CB 0.321 68.900 68.868 -0.481 0.000 1.731 91 T HN 0.102 nan 8.240 nan 0.000 0.486 92 Y N 2.275 122.251 120.300 -0.540 0.000 2.393 92 Y HA 0.428 4.978 4.550 0.001 0.000 0.338 92 Y C 1.111 176.946 175.900 -0.109 0.000 1.029 92 Y CA -0.410 57.571 58.100 -0.198 0.000 1.239 92 Y CB 0.531 39.054 38.460 0.105 0.000 1.170 92 Y HN 0.421 nan 8.280 nan 0.000 0.515 93 L N 1.635 122.861 121.223 0.006 0.000 2.500 93 L HA 0.079 4.419 4.340 0.001 0.000 0.219 93 L C 0.079 177.019 176.870 0.117 0.000 1.057 93 L CA -0.095 54.773 54.840 0.047 0.000 0.854 93 L CB -0.106 41.948 42.059 -0.008 0.000 1.078 93 L HN 0.732 nan 8.230 nan 0.000 0.480 94 H N 0.331 119.428 119.070 0.045 0.000 2.415 94 H HA -0.182 4.375 4.556 0.001 0.000 0.323 94 H C 1.273 176.626 175.328 0.040 0.000 1.035 94 H CA 0.206 56.264 56.048 0.016 0.000 1.098 94 H CB -1.552 28.216 29.762 0.010 0.000 1.575 94 H HN 0.243 nan 8.280 nan 0.000 0.387 95 L N -0.827 120.453 121.223 0.094 0.000 2.083 95 L HA -0.173 4.167 4.340 0.001 0.000 0.209 95 L C 2.604 179.638 176.870 0.273 0.000 1.083 95 L CA 1.383 56.324 54.840 0.169 0.000 0.752 95 L CB -0.553 41.586 42.059 0.134 0.000 0.899 95 L HN 0.675 nan 8.230 nan 0.000 0.433 96 A N -0.094 122.755 122.820 0.049 0.000 2.259 96 A HA 0.083 4.403 4.320 0.001 0.000 0.212 96 A C 1.885 179.449 177.584 -0.033 0.000 1.178 96 A CA 1.428 53.348 52.037 -0.196 0.000 0.734 96 A CB -0.441 18.413 19.000 -0.242 0.000 0.774 96 A HN 0.429 nan 8.150 nan 0.000 0.481 97 A N -1.509 121.412 122.820 0.169 0.000 2.571 97 A HA 0.404 4.724 4.320 0.001 0.000 0.274 97 A C 0.141 177.856 177.584 0.218 0.000 1.196 97 A CA 0.275 52.412 52.037 0.166 0.000 0.957 97 A CB 0.460 19.514 19.000 0.090 0.000 1.150 97 A HN 0.211 nan 8.150 nan 0.000 0.539 98 D N -0.234 120.354 120.400 0.313 0.000 2.527 98 D HA 0.154 4.794 4.640 0.001 0.000 0.242 98 D C 0.824 177.168 176.300 0.074 0.000 1.285 98 D CA -0.300 53.810 54.000 0.184 0.000 0.886 98 D CB 0.563 41.452 40.800 0.148 0.000 1.402 98 D HN 0.201 nan 8.370 nan 0.000 0.528 99 R N 1.512 121.946 120.500 -0.111 0.000 2.096 99 R HA -0.115 4.225 4.340 0.001 0.000 0.240 99 R C 2.005 178.116 176.300 -0.315 0.000 1.139 99 R CA 2.393 58.099 56.100 -0.655 0.000 0.952 99 R CB -0.406 29.520 30.300 -0.624 0.000 0.854 99 R HN 0.369 nan 8.270 nan 0.000 0.436 100 G N 0.903 109.636 108.800 -0.113 0.000 2.469 100 G HA2 -0.301 3.660 3.960 0.001 0.000 0.219 100 G HA3 -0.301 3.660 3.960 0.001 0.000 0.219 100 G C 1.284 176.191 174.900 0.011 0.000 1.150 100 G CA 0.999 46.098 45.100 -0.001 0.000 0.763 100 G HN 0.355 nan 8.290 nan 0.000 0.561 101 L N 0.804 122.030 121.223 0.006 0.000 2.072 101 L HA 0.061 4.401 4.340 0.001 0.000 0.205 101 L C 2.921 179.681 176.870 -0.183 0.000 1.079 101 L CA 2.507 57.269 54.840 -0.130 0.000 0.752 101 L CB -0.993 41.078 42.059 0.020 0.000 0.906 101 L HN 0.186 nan 8.230 nan 0.000 0.436 102 T N 0.235 114.720 114.554 -0.115 0.000 2.607 102 T HA -0.232 4.118 4.350 0.001 0.000 0.267 102 T C 1.596 176.224 174.700 -0.120 0.000 1.049 102 T CA 2.088 64.135 62.100 -0.088 0.000 1.162 102 T CB -0.408 68.385 68.868 -0.124 0.000 0.863 102 T HN 0.562 nan 8.240 nan 0.000 0.424 103 E N 1.771 121.875 120.200 -0.161 0.000 2.077 103 E HA -0.075 4.276 4.350 0.001 0.000 0.193 103 E C 2.618 179.146 176.600 -0.119 0.000 0.989 103 E CA 1.020 57.347 56.400 -0.121 0.000 0.800 103 E CB -0.400 29.230 29.700 -0.118 0.000 0.746 103 E HN 0.506 nan 8.360 nan 0.000 0.452 104 A N 1.699 124.413 122.820 -0.177 0.000 1.917 104 A HA -0.213 4.107 4.320 0.001 0.000 0.219 104 A C 2.252 179.701 177.584 -0.225 0.000 1.182 104 A CA 1.783 53.675 52.037 -0.242 0.000 0.633 104 A CB -0.533 18.085 19.000 -0.636 0.000 0.819 104 A HN 0.166 nan 8.150 nan 0.000 0.448 105 M N -1.036 118.431 119.600 -0.221 0.000 2.156 105 M HA 0.001 4.482 4.480 0.001 0.000 0.264 105 M C 2.126 178.390 176.300 -0.061 0.000 1.067 105 M CA 1.063 56.288 55.300 -0.125 0.000 1.131 105 M CB -0.367 32.179 32.600 -0.090 0.000 1.368 105 M HN 0.370 nan 8.290 nan 0.000 0.416 106 L N -0.384 120.807 121.223 -0.054 0.000 2.046 106 L HA -0.216 4.125 4.340 0.001 0.000 0.208 106 L C 2.594 179.443 176.870 -0.035 0.000 1.077 106 L CA 1.370 56.194 54.840 -0.028 0.000 0.747 106 L CB -0.548 41.499 42.059 -0.020 0.000 0.896 106 L HN 0.290 nan 8.230 nan 0.000 0.432 107 R N -0.318 120.154 120.500 -0.047 0.000 2.115 107 R HA -0.094 4.247 4.340 0.001 0.000 0.230 107 R C 2.394 178.672 176.300 -0.036 0.000 1.111 107 R CA 1.542 57.618 56.100 -0.039 0.000 0.976 107 R CB -0.283 29.993 30.300 -0.040 0.000 0.870 107 R HN 0.444 nan 8.270 nan 0.000 0.445 108 S N -0.686 114.990 115.700 -0.040 0.000 2.522 108 S HA 0.069 4.540 4.470 0.001 0.000 0.227 108 S C 1.546 176.137 174.600 -0.015 0.000 0.986 108 S CA 0.434 58.618 58.200 -0.026 0.000 0.929 108 S CB 0.377 63.562 63.200 -0.026 0.000 0.769 108 S HN 0.499 nan 8.310 nan 0.000 0.529 109 G N 0.849 109.636 108.800 -0.022 0.000 2.166 109 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 109 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 109 G C 0.188 175.087 174.900 -0.001 0.000 0.986 109 G CA 0.320 45.403 45.100 -0.029 0.000 0.683 109 G HN 0.894 nan 8.290 nan 0.000 0.527 110 V N 1.166 121.097 119.914 0.028 0.000 2.655 110 V HA 0.558 4.678 4.120 0.001 0.000 0.300 110 V C 1.224 177.380 176.094 0.104 0.000 1.044 110 V CA 0.997 63.339 62.300 0.070 0.000 1.095 110 V CB 1.448 33.318 31.823 0.079 0.000 0.952 110 V HN 0.845 nan 8.190 nan 0.000 0.485 111 T N 5.477 120.120 114.554 0.148 0.000 2.782 111 T HA 0.528 4.879 4.350 0.001 0.000 0.298 111 T C 0.099 174.850 174.700 0.086 0.000 0.944 111 T CA 0.119 62.325 62.100 0.176 0.000 1.001 111 T CB -0.457 68.531 68.868 0.201 0.000 0.932 111 T HN 1.100 nan 8.240 nan 0.000 0.524 112 G N 5.474 114.320 108.800 0.077 0.000 2.384 112 G HA2 0.600 4.561 3.960 0.001 0.000 0.316 112 G HA3 0.600 4.561 3.960 0.001 0.000 0.316 112 G C -0.355 174.575 174.900 0.050 0.000 1.160 112 G CA -0.761 44.374 45.100 0.058 0.000 0.936 112 G HN 0.848 nan 8.290 nan 0.000 0.455 113 I N 2.371 122.978 120.570 0.062 0.000 2.321 113 I HA 0.411 4.582 4.170 0.001 0.000 0.291 113 I C 0.722 176.932 176.117 0.155 0.000 0.998 113 I CA -0.665 60.695 61.300 0.100 0.000 1.227 113 I CB 1.813 39.816 38.000 0.006 0.000 1.368 113 I HN 0.487 nan 8.210 nan 0.000 0.466 114 A N 5.545 128.415 122.820 0.083 0.000 2.328 114 A HA 0.363 4.683 4.320 0.001 0.000 0.284 114 A C 0.247 177.875 177.584 0.072 0.000 1.160 114 A CA -0.265 51.768 52.037 -0.007 0.000 0.818 114 A CB 0.275 19.259 19.000 -0.026 0.000 1.087 114 A HN 0.665 nan 8.150 nan 0.000 0.504 115 Y N 1.388 121.600 120.300 -0.145 0.000 2.163 115 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 115 Y C 2.555 178.422 175.900 -0.056 0.000 1.136 115 Y CA 1.806 59.748 58.100 -0.262 0.000 1.147 115 Y CB -0.361 37.669 38.460 -0.716 0.000 0.987 115 Y HN 0.834 nan 8.280 nan 0.000 0.509 116 E N 0.340 120.680 120.200 0.233 0.000 2.401 116 E HA -0.155 4.196 4.350 0.001 0.000 0.199 116 E C 1.274 177.912 176.600 0.064 0.000 1.023 116 E CA 1.702 58.186 56.400 0.140 0.000 0.859 116 E CB -0.893 28.797 29.700 -0.016 0.000 0.780 116 E HN 0.586 nan 8.360 nan 0.000 0.523 117 T N -2.114 112.479 114.554 0.066 0.000 3.001 117 T HA 0.221 4.571 4.350 0.001 0.000 0.251 117 T C 0.876 175.627 174.700 0.085 0.000 1.040 117 T CA -0.176 61.981 62.100 0.096 0.000 0.985 117 T CB -0.061 68.901 68.868 0.157 0.000 1.011 117 T HN -0.048 nan 8.240 nan 0.000 0.509 118 V N 2.637 122.583 119.914 0.053 0.000 2.557 118 V HA 0.256 4.377 4.120 0.001 0.000 0.301 118 V C 0.004 176.103 176.094 0.008 0.000 1.026 118 V CA 0.191 62.485 62.300 -0.009 0.000 1.137 118 V CB 0.386 32.129 31.823 -0.133 0.000 0.917 118 V HN 0.648 nan 8.190 nan 0.000 0.484 119 Q N 4.502 124.314 119.800 0.019 0.000 2.309 119 Q HA 0.533 4.873 4.340 0.001 0.000 0.273 119 Q C -1.427 174.596 176.000 0.039 0.000 1.040 119 Q CA -0.819 55.004 55.803 0.034 0.000 0.834 119 Q CB 1.909 30.670 28.738 0.039 0.000 1.345 119 Q HN 0.680 nan 8.270 nan 0.000 0.414 120 L N 4.136 125.386 121.223 0.045 0.000 2.475 120 L HA 0.288 4.629 4.340 0.001 0.000 0.253 120 L C -1.626 175.263 176.870 0.031 0.000 1.198 120 L CA -1.811 53.057 54.840 0.046 0.000 0.814 120 L CB 0.131 42.220 42.059 0.049 0.000 1.134 120 L HN 0.628 nan 8.230 nan 0.000 0.478 121 P HA -0.183 nan 4.420 nan 0.000 0.216 121 P C 0.651 177.958 177.300 0.012 0.000 1.150 121 P CA 1.239 64.350 63.100 0.017 0.000 0.843 121 P CB -0.004 31.705 31.700 0.016 0.000 0.787 122 D N -1.848 118.559 120.400 0.012 0.000 2.363 122 D HA 0.026 4.666 4.640 0.001 0.000 0.226 122 D C 1.398 177.702 176.300 0.008 0.000 1.020 122 D CA 0.878 54.882 54.000 0.006 0.000 0.892 122 D CB -0.978 39.823 40.800 0.002 0.000 0.900 122 D HN 0.266 nan 8.370 nan 0.000 0.531 123 G N 0.186 108.995 108.800 0.014 0.000 2.175 123 G HA2 -0.268 3.692 3.960 0.001 0.000 0.244 123 G HA3 -0.268 3.692 3.960 0.001 0.000 0.244 123 G C 0.480 175.392 174.900 0.021 0.000 0.982 123 G CA 0.454 45.563 45.100 0.016 0.000 0.641 123 G HN 0.811 nan 8.290 nan 0.000 0.527 124 T N -0.523 114.045 114.554 0.023 0.000 2.918 124 T HA 0.594 4.944 4.350 0.001 0.000 0.302 124 T C 0.553 175.276 174.700 0.037 0.000 1.045 124 T CA -0.446 61.671 62.100 0.028 0.000 1.114 124 T CB 1.303 70.187 68.868 0.026 0.000 0.965 124 T HN 0.628 nan 8.240 nan 0.000 0.540 125 L N 4.729 125.977 121.223 0.042 0.000 2.353 125 L HA 0.293 4.634 4.340 0.001 0.000 0.269 125 L C -1.174 175.726 176.870 0.050 0.000 1.085 125 L CA -2.198 52.671 54.840 0.048 0.000 0.938 125 L CB 0.932 43.026 42.059 0.057 0.000 1.312 125 L HN 0.581 nan 8.230 nan 0.000 0.429 126 P HA -0.188 nan 4.420 nan 0.000 0.218 126 P C 1.136 178.461 177.300 0.041 0.000 1.146 126 P CA 1.339 64.477 63.100 0.063 0.000 0.813 126 P CB 0.417 32.184 31.700 0.111 0.000 0.778 127 L N -2.050 119.175 121.223 0.003 0.000 2.592 127 L HA 0.127 4.467 4.340 0.001 0.000 0.227 127 L C 2.130 179.024 176.870 0.040 0.000 1.127 127 L CA 0.010 54.802 54.840 -0.079 0.000 0.884 127 L CB -0.232 41.679 42.059 -0.246 0.000 1.065 127 L HN -0.018 nan 8.230 nan 0.000 0.457 128 L N -1.633 119.655 121.223 0.108 0.000 2.609 128 L HA 0.141 4.482 4.340 0.001 0.000 0.230 128 L C 2.058 178.988 176.870 0.101 0.000 1.064 128 L CA 0.878 55.819 54.840 0.167 0.000 0.873 128 L CB 0.248 42.391 42.059 0.140 0.000 1.139 128 L HN -0.163 nan 8.230 nan 0.000 0.490 129 V N 1.500 121.457 119.914 0.072 0.000 2.324 129 V HA -0.215 3.906 4.120 0.001 0.000 0.250 129 V C -0.258 175.870 176.094 0.057 0.000 1.060 129 V CA 2.455 64.789 62.300 0.056 0.000 1.042 129 V CB -1.643 30.208 31.823 0.047 0.000 0.650 129 V HN 0.327 nan 8.190 nan 0.000 0.450 130 P HA -0.163 nan 4.420 nan 0.000 0.216 130 P C 1.912 179.253 177.300 0.068 0.000 1.153 130 P CA 1.526 64.659 63.100 0.056 0.000 0.858 130 P CB -0.111 31.615 31.700 0.043 0.000 0.789 131 M N -1.485 118.166 119.600 0.086 0.000 2.254 131 M HA -0.020 4.461 4.480 0.001 0.000 0.265 131 M C 2.020 178.352 176.300 0.054 0.000 1.066 131 M CA 1.480 56.826 55.300 0.078 0.000 1.123 131 M CB -1.685 30.965 32.600 0.083 0.000 1.388 131 M HN -0.117 nan 8.290 nan 0.000 0.425 132 S N 0.561 116.292 115.700 0.052 0.000 2.383 132 S HA -0.127 4.343 4.470 0.001 0.000 0.227 132 S C 1.812 176.440 174.600 0.046 0.000 1.026 132 S CA 1.108 59.334 58.200 0.043 0.000 0.981 132 S CB -0.132 63.094 63.200 0.043 0.000 0.818 132 S HN 0.505 nan 8.310 nan 0.000 0.472 133 E N 0.596 120.825 120.200 0.050 0.000 2.017 133 E HA -0.145 4.206 4.350 0.001 0.000 0.193 133 E C 2.360 178.989 176.600 0.049 0.000 0.997 133 E CA 1.584 58.014 56.400 0.050 0.000 0.804 133 E CB -0.388 29.341 29.700 0.049 0.000 0.757 133 E HN 0.469 nan 8.360 nan 0.000 0.448 134 V N -0.019 119.925 119.914 0.051 0.000 2.490 134 V HA -0.173 3.948 4.120 0.001 0.000 0.250 134 V C 2.142 178.263 176.094 0.045 0.000 1.061 134 V CA 1.858 64.187 62.300 0.050 0.000 1.064 134 V CB -0.547 31.311 31.823 0.058 0.000 0.670 134 V HN 0.258 nan 8.190 nan 0.000 0.461 135 A N 1.121 123.968 122.820 0.044 0.000 1.883 135 A HA -0.008 4.313 4.320 0.001 0.000 0.217 135 A C 2.450 180.055 177.584 0.035 0.000 1.186 135 A CA 2.236 54.297 52.037 0.040 0.000 0.624 135 A CB -1.663 17.360 19.000 0.037 0.000 0.822 135 A HN 0.778 nan 8.150 nan 0.000 0.444 136 G N -0.717 108.105 108.800 0.037 0.000 2.421 136 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 136 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 136 G C 1.621 176.539 174.900 0.031 0.000 1.171 136 G CA 0.783 45.904 45.100 0.035 0.000 0.775 136 G HN 0.394 nan 8.290 nan 0.000 0.543 137 R N -0.256 120.265 120.500 0.036 0.000 2.127 137 R HA 0.044 4.384 4.340 0.001 0.000 0.238 137 R C 2.473 178.785 176.300 0.020 0.000 1.134 137 R CA 0.762 56.880 56.100 0.031 0.000 0.975 137 R CB -0.563 29.758 30.300 0.034 0.000 0.865 137 R HN 0.340 nan 8.270 nan 0.000 0.447 138 M N -0.328 119.283 119.600 0.019 0.000 2.193 138 M HA 0.059 4.539 4.480 0.001 0.000 0.265 138 M C 2.313 178.604 176.300 -0.014 0.000 1.071 138 M CA 1.127 56.431 55.300 0.007 0.000 1.140 138 M CB -1.058 31.553 32.600 0.018 0.000 1.369 138 M HN 0.073 nan 8.290 nan 0.000 0.423 139 A N 1.894 124.709 122.820 -0.009 0.000 1.894 139 A HA -0.196 4.125 4.320 0.001 0.000 0.220 139 A C -0.192 177.368 177.584 -0.040 0.000 1.237 139 A CA 2.441 54.463 52.037 -0.025 0.000 0.660 139 A CB -2.356 16.640 19.000 -0.007 0.000 0.835 139 A HN 0.378 nan 8.150 nan 0.000 0.461 140 P HA -0.180 nan 4.420 nan 0.000 0.217 140 P C 1.642 178.925 177.300 -0.028 0.000 1.151 140 P CA 1.644 64.728 63.100 -0.027 0.000 0.828 140 P CB -0.211 31.477 31.700 -0.021 0.000 0.788 141 Q N 0.390 120.175 119.800 -0.025 0.000 2.050 141 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 141 Q C 2.044 178.025 176.000 -0.032 0.000 0.980 141 Q CA 1.861 57.650 55.803 -0.023 0.000 0.840 141 Q CB -0.615 28.115 28.738 -0.014 0.000 0.898 141 Q HN -0.021 nan 8.270 nan 0.000 0.424 142 V N 0.735 120.611 119.914 -0.063 0.000 2.515 142 V HA -0.144 3.977 4.120 0.001 0.000 0.250 142 V C 2.295 178.359 176.094 -0.050 0.000 1.058 142 V CA 1.697 63.934 62.300 -0.105 0.000 1.064 142 V CB -0.886 30.745 31.823 -0.320 0.000 0.675 142 V HN 0.655 nan 8.190 nan 0.000 0.461 143 G N -0.276 108.485 108.800 -0.066 0.000 2.418 143 G HA2 -0.202 3.759 3.960 0.001 0.000 0.217 143 G HA3 -0.202 3.759 3.960 0.001 0.000 0.217 143 G C 1.779 176.693 174.900 0.023 0.000 1.158 143 G CA 1.004 46.090 45.100 -0.023 0.000 0.771 143 G HN 0.585 nan 8.290 nan 0.000 0.545 144 A N 0.308 123.128 122.820 -0.001 0.000 1.877 144 A HA -0.128 4.192 4.320 0.001 0.000 0.216 144 A C 2.288 179.863 177.584 -0.015 0.000 1.186 144 A CA 2.085 54.117 52.037 -0.008 0.000 0.620 144 A CB -0.601 18.388 19.000 -0.019 0.000 0.822 144 A HN 0.459 nan 8.150 nan 0.000 0.443 145 Q N -1.508 118.278 119.800 -0.023 0.000 2.096 145 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 145 Q C 1.439 177.303 176.000 -0.227 0.000 0.982 145 Q CA 1.835 57.569 55.803 -0.115 0.000 0.850 145 Q CB -0.206 28.457 28.738 -0.124 0.000 0.901 145 Q HN 0.661 nan 8.270 nan 0.000 0.422 146 F N -0.129 119.778 119.950 -0.070 0.000 2.811 146 F HA 0.042 4.569 4.527 0.000 0.000 0.301 146 F C 1.560 177.346 175.800 -0.025 0.000 1.151 146 F CA 0.293 58.272 58.000 -0.034 0.000 1.412 146 F CB 0.304 39.286 39.000 -0.029 0.000 1.113 146 F HN 0.095 nan 8.300 nan 0.000 0.579 147 L N -0.546 120.711 121.223 0.057 0.000 2.509 147 L HA 0.031 4.371 4.340 0.001 0.000 0.222 147 L C 0.683 177.549 176.870 -0.007 0.000 1.123 147 L CA 0.302 55.160 54.840 0.029 0.000 0.856 147 L CB -0.169 41.898 42.059 0.014 0.000 0.985 147 L HN -0.003 nan 8.230 nan 0.000 0.456 148 E N 0.045 120.216 120.200 -0.047 0.000 2.392 148 E HA -0.105 4.245 4.350 0.001 0.000 0.264 148 E C 0.660 177.232 176.600 -0.048 0.000 1.024 148 E CA -0.170 56.194 56.400 -0.061 0.000 0.903 148 E CB 1.247 30.884 29.700 -0.104 0.000 0.963 148 E HN -0.074 nan 8.360 nan 0.000 0.432 149 K N 4.236 124.617 120.400 -0.032 0.000 2.057 149 K HA -0.101 4.219 4.320 0.001 0.000 0.207 149 K C -1.073 175.512 176.600 -0.025 0.000 1.049 149 K CA 1.473 57.749 56.287 -0.018 0.000 0.931 149 K CB -0.960 31.532 32.500 -0.012 0.000 0.714 149 K HN 0.284 nan 8.250 nan 0.000 0.440 150 P HA -0.141 nan 4.420 nan 0.000 0.221 150 P C 0.222 177.490 177.300 -0.054 0.000 1.145 150 P CA 1.265 64.339 63.100 -0.043 0.000 0.795 150 P CB 0.124 31.791 31.700 -0.055 0.000 0.775 151 K N -1.980 118.368 120.400 -0.087 0.000 2.387 151 K HA 0.266 4.586 4.320 0.001 0.000 0.198 151 K C 1.213 177.825 176.600 0.019 0.000 1.022 151 K CA 0.716 56.937 56.287 -0.110 0.000 1.128 151 K CB -0.051 32.235 32.500 -0.357 0.000 0.853 151 K HN 0.159 nan 8.250 nan 0.000 0.523 152 G N 1.158 109.973 108.800 0.025 0.000 2.157 152 G HA2 -0.229 3.731 3.960 0.001 0.000 0.248 152 G HA3 -0.229 3.731 3.960 0.001 0.000 0.248 152 G C 0.488 175.426 174.900 0.062 0.000 0.979 152 G CA 0.012 45.146 45.100 0.057 0.000 0.650 152 G HN 0.508 nan 8.290 nan 0.000 0.529 153 G N -1.075 107.755 108.800 0.049 0.000 2.580 153 G HA2 0.494 4.454 3.960 0.001 0.000 0.278 153 G HA3 0.494 4.454 3.960 0.001 0.000 0.278 153 G C 0.822 175.738 174.900 0.026 0.000 1.212 153 G CA 0.289 45.418 45.100 0.049 0.000 0.939 153 G HN 0.446 nan 8.290 nan 0.000 0.513 154 R N -0.374 120.139 120.500 0.022 0.000 2.303 154 R HA -0.002 4.339 4.340 0.001 0.000 0.225 154 R C 1.552 177.856 176.300 0.007 0.000 1.114 154 R CA 1.130 57.238 56.100 0.014 0.000 1.007 154 R CB -0.497 29.810 30.300 0.012 0.000 0.861 154 R HN 1.204 nan 8.270 nan 0.000 0.471 155 G N 0.339 109.140 108.800 0.002 0.000 2.248 155 G HA2 -0.225 3.736 3.960 0.001 0.000 0.263 155 G HA3 -0.225 3.736 3.960 0.001 0.000 0.263 155 G C -0.302 174.594 174.900 -0.007 0.000 1.082 155 G CA 0.261 45.358 45.100 -0.005 0.000 0.863 155 G HN 0.454 nan 8.290 nan 0.000 0.495 156 V N -3.044 116.866 119.914 -0.007 0.000 2.962 156 V HA 0.904 5.025 4.120 0.001 0.000 0.313 156 V C 0.010 176.098 176.094 -0.011 0.000 1.099 156 V CA -1.897 60.398 62.300 -0.008 0.000 0.971 156 V CB 2.215 34.035 31.823 -0.005 0.000 1.028 156 V HN 0.564 nan 8.190 nan 0.000 0.430 157 L N 2.733 123.948 121.223 -0.013 0.000 2.276 157 L HA 0.504 4.844 4.340 0.001 0.000 0.286 157 L C 0.967 177.828 176.870 -0.015 0.000 1.061 157 L CA -0.063 54.768 54.840 -0.015 0.000 0.807 157 L CB 1.014 43.064 42.059 -0.015 0.000 1.177 157 L HN 0.807 nan 8.230 nan 0.000 0.429 158 L N 3.714 124.928 121.223 -0.016 0.000 2.081 158 L HA -0.148 4.192 4.340 0.001 0.000 0.212 158 L C 1.704 178.563 176.870 -0.020 0.000 1.080 158 L CA 1.612 56.441 54.840 -0.018 0.000 0.754 158 L CB -0.468 41.579 42.059 -0.020 0.000 0.893 158 L HN 0.917 nan 8.230 nan 0.000 0.433 159 G N -1.596 107.193 108.800 -0.018 0.000 3.126 159 G HA2 0.393 4.353 3.960 0.001 0.000 0.224 159 G HA3 0.393 4.353 3.960 0.001 0.000 0.224 159 G C 0.920 175.810 174.900 -0.016 0.000 1.142 159 G CA 0.392 45.481 45.100 -0.018 0.000 0.759 159 G HN 0.523 nan 8.290 nan 0.000 0.550 160 G N -0.537 108.254 108.800 -0.015 0.000 2.578 160 G HA2 0.037 3.998 3.960 0.001 0.000 0.275 160 G HA3 0.037 3.998 3.960 0.001 0.000 0.275 160 G C 0.036 174.929 174.900 -0.013 0.000 1.271 160 G CA 0.887 45.979 45.100 -0.013 0.000 0.941 160 G HN 1.477 nan 8.290 nan 0.000 0.564 161 V N -4.398 115.509 119.914 -0.012 0.000 3.188 161 V HA 0.745 4.865 4.120 0.001 0.000 0.305 161 V C -2.725 173.363 176.094 -0.010 0.000 1.232 161 V CA -1.847 60.447 62.300 -0.011 0.000 1.043 161 V CB 1.591 33.408 31.823 -0.010 0.000 1.068 161 V HN 0.788 nan 8.190 nan 0.000 0.439 162 P HA 0.307 nan 4.420 nan 0.000 0.256 162 P C 0.973 178.267 177.300 -0.009 0.000 1.173 162 P CA 2.058 65.153 63.100 -0.009 0.000 0.768 162 P CB 0.266 31.962 31.700 -0.008 0.000 0.758 163 G N 1.636 110.430 108.800 -0.010 0.000 2.213 163 G HA2 -0.188 3.772 3.960 0.001 0.000 0.236 163 G HA3 -0.188 3.772 3.960 0.001 0.000 0.236 163 G C -0.076 174.818 174.900 -0.010 0.000 0.991 163 G CA -0.189 44.905 45.100 -0.009 0.000 0.629 163 G HN 0.536 nan 8.290 nan 0.000 0.517 164 V N 1.701 121.609 119.914 -0.011 0.000 2.409 164 V HA 0.787 4.907 4.120 0.001 0.000 0.291 164 V C 0.854 176.941 176.094 -0.013 0.000 1.020 164 V CA -0.518 61.775 62.300 -0.011 0.000 0.848 164 V CB 1.255 33.072 31.823 -0.010 0.000 0.990 164 V HN 1.231 nan 8.190 nan 0.000 0.430 165 A N 8.287 131.098 122.820 -0.014 0.000 2.555 165 A HA 0.458 4.778 4.320 0.001 0.000 0.233 165 A C -1.672 175.902 177.584 -0.017 0.000 1.060 165 A CA -0.392 51.635 52.037 -0.017 0.000 0.759 165 A CB -0.313 18.675 19.000 -0.020 0.000 0.995 165 A HN 0.681 nan 8.150 nan 0.000 0.506 166 P HA 0.424 nan 4.420 nan 0.000 0.276 166 P C -0.081 177.208 177.300 -0.019 0.000 1.252 166 P CA -0.014 63.075 63.100 -0.020 0.000 0.802 166 P CB 0.923 32.609 31.700 -0.023 0.000 1.035 167 A N 1.031 123.840 122.820 -0.018 0.000 2.259 167 A HA 0.443 4.763 4.320 0.001 0.000 0.278 167 A C 0.291 177.865 177.584 -0.017 0.000 1.107 167 A CA -0.246 51.782 52.037 -0.014 0.000 0.828 167 A CB -0.227 18.766 19.000 -0.012 0.000 1.111 167 A HN 0.538 nan 8.150 nan 0.000 0.498 168 S N -0.311 115.383 115.700 -0.010 0.000 2.474 168 S HA 0.525 4.995 4.470 0.001 0.000 0.321 168 S C -1.003 173.588 174.600 -0.014 0.000 1.080 168 S CA -0.551 57.642 58.200 -0.011 0.000 1.106 168 S CB 0.405 63.610 63.200 0.008 0.000 0.984 168 S HN 0.725 nan 8.310 nan 0.000 0.464 169 V N 6.048 125.945 119.914 -0.028 0.000 2.347 169 V HA 0.452 4.572 4.120 0.001 0.000 0.280 169 V C -0.284 175.789 176.094 -0.036 0.000 1.021 169 V CA -0.642 61.638 62.300 -0.033 0.000 0.847 169 V CB 1.478 33.276 31.823 -0.043 0.000 0.990 169 V HN 0.785 nan 8.190 nan 0.000 0.444 170 V N 6.789 126.686 119.914 -0.028 0.000 2.394 170 V HA 0.504 4.624 4.120 0.001 0.000 0.282 170 V C -0.070 176.008 176.094 -0.027 0.000 1.031 170 V CA -0.395 61.889 62.300 -0.025 0.000 0.881 170 V CB 1.733 33.547 31.823 -0.016 0.000 0.982 170 V HN 0.657 nan 8.190 nan 0.000 0.451 171 I N 5.856 126.410 120.570 -0.026 0.000 2.382 171 I HA 0.397 4.568 4.170 0.001 0.000 0.286 171 I C -0.584 175.528 176.117 -0.007 0.000 1.002 171 I CA -0.455 60.834 61.300 -0.019 0.000 1.135 171 I CB 1.683 39.670 38.000 -0.023 0.000 1.288 171 I HN 0.361 nan 8.210 nan 0.000 0.448 172 L N 6.613 127.834 121.223 -0.003 0.000 2.268 172 L HA 0.658 4.998 4.340 0.001 0.000 0.289 172 L C 0.443 177.321 176.870 0.012 0.000 1.064 172 L CA -0.323 54.520 54.840 0.004 0.000 0.824 172 L CB 0.804 42.863 42.059 0.000 0.000 1.202 172 L HN 0.906 nan 8.230 nan 0.000 0.433 173 G N 1.819 110.631 108.800 0.020 0.000 3.438 173 G HA2 -0.007 3.953 3.960 0.001 0.000 0.684 173 G HA3 -0.007 3.953 3.960 0.001 0.000 0.684 173 G C 0.138 175.061 174.900 0.038 0.000 1.192 173 G CA -0.484 44.633 45.100 0.027 0.000 1.013 173 G HN 0.802 nan 8.290 nan 0.000 0.530 174 G N 0.632 109.461 108.800 0.049 0.000 3.371 174 G HA2 0.594 4.554 3.960 0.001 0.000 0.248 174 G HA3 0.594 4.554 3.960 0.001 0.000 0.248 174 G C 1.127 176.074 174.900 0.077 0.000 1.161 174 G CA 1.035 46.178 45.100 0.071 0.000 0.796 174 G HN 1.297 nan 8.290 nan 0.000 0.539 175 G N 0.187 109.021 108.800 0.057 0.000 2.481 175 G HA2 0.245 4.205 3.960 0.001 0.000 0.251 175 G HA3 0.245 4.205 3.960 0.001 0.000 0.251 175 G C 1.243 176.180 174.900 0.062 0.000 1.492 175 G CA 0.772 45.903 45.100 0.051 0.000 1.060 175 G HN 0.096 nan 8.290 nan 0.000 0.553 176 T N -0.384 114.200 114.554 0.051 0.000 2.777 176 T HA -0.107 4.243 4.350 0.001 0.000 0.266 176 T C 2.552 177.287 174.700 0.059 0.000 1.040 176 T CA 1.331 63.465 62.100 0.055 0.000 1.141 176 T CB -0.216 68.679 68.868 0.045 0.000 0.868 176 T HN 0.118 nan 8.240 nan 0.000 0.444 177 V N 1.423 121.366 119.914 0.049 0.000 2.323 177 V HA -0.031 4.090 4.120 0.001 0.000 0.244 177 V C 2.878 179.001 176.094 0.049 0.000 1.041 177 V CA 1.849 64.177 62.300 0.045 0.000 1.025 177 V CB -1.468 30.376 31.823 0.035 0.000 0.656 177 V HN 0.557 nan 8.190 nan 0.000 0.451 178 G N 0.177 109.008 108.800 0.051 0.000 2.480 178 G HA2 -0.279 3.681 3.960 0.001 0.000 0.216 178 G HA3 -0.279 3.681 3.960 0.001 0.000 0.216 178 G C 1.704 176.652 174.900 0.079 0.000 1.200 178 G CA 1.750 46.882 45.100 0.052 0.000 0.782 178 G HN 0.449 nan 8.290 nan 0.000 0.554 179 T N 1.107 115.731 114.554 0.118 0.000 2.699 179 T HA -0.168 4.182 4.350 0.001 0.000 0.268 179 T C 2.289 177.101 174.700 0.186 0.000 1.036 179 T CA 1.677 63.892 62.100 0.192 0.000 1.147 179 T CB -0.372 68.612 68.868 0.194 0.000 0.862 179 T HN 0.354 nan 8.240 nan 0.000 0.446 180 N N 0.922 119.694 118.700 0.120 0.000 2.244 180 N HA 0.079 4.819 4.740 0.001 0.000 0.183 180 N C 2.012 177.571 175.510 0.082 0.000 1.016 180 N CA 0.968 54.079 53.050 0.101 0.000 0.866 180 N CB -0.248 38.282 38.487 0.072 0.000 0.980 180 N HN 0.404 nan 8.380 nan 0.000 0.430 181 A N 0.678 123.534 122.820 0.059 0.000 1.930 181 A HA 0.086 4.406 4.320 0.001 0.000 0.217 181 A C 2.265 179.855 177.584 0.010 0.000 1.175 181 A CA 1.528 53.582 52.037 0.028 0.000 0.627 181 A CB -0.912 18.096 19.000 0.014 0.000 0.815 181 A HN 0.304 nan 8.150 nan 0.000 0.443 182 A N 0.173 122.998 122.820 0.008 0.000 1.908 182 A HA -0.205 4.116 4.320 0.001 0.000 0.218 182 A C 2.091 179.628 177.584 -0.079 0.000 1.181 182 A CA 1.946 53.922 52.037 -0.102 0.000 0.627 182 A CB -0.486 18.399 19.000 -0.192 0.000 0.818 182 A HN 0.560 nan 8.150 nan 0.000 0.445 183 K N -0.503 119.971 120.400 0.124 0.000 2.020 183 K HA -0.138 4.183 4.320 0.001 0.000 0.212 183 K C 1.791 178.436 176.600 0.076 0.000 1.050 183 K CA 1.612 58.017 56.287 0.196 0.000 0.929 183 K CB -0.361 32.264 32.500 0.207 0.000 0.714 183 K HN 0.400 nan 8.250 nan 0.000 0.443 184 I N 0.974 121.571 120.570 0.045 0.000 2.315 184 I HA -0.172 3.998 4.170 0.001 0.000 0.248 184 I C 2.458 178.571 176.117 -0.006 0.000 1.117 184 I CA 1.151 62.462 61.300 0.020 0.000 1.404 184 I CB -1.421 36.589 38.000 0.016 0.000 1.071 184 I HN 0.122 nan 8.210 nan 0.000 0.419 185 A N 0.816 123.620 122.820 -0.026 0.000 1.898 185 A HA -0.144 4.176 4.320 0.001 0.000 0.216 185 A C 2.423 179.973 177.584 -0.057 0.000 1.181 185 A CA 1.022 53.032 52.037 -0.045 0.000 0.620 185 A CB -0.760 18.202 19.000 -0.063 0.000 0.819 185 A HN 0.364 nan 8.150 nan 0.000 0.442 186 L N -0.529 120.646 121.223 -0.080 0.000 2.017 186 L HA -0.147 4.194 4.340 0.001 0.000 0.208 186 L C 2.604 179.458 176.870 -0.028 0.000 1.073 186 L CA 1.840 56.631 54.840 -0.082 0.000 0.745 186 L CB -0.939 41.052 42.059 -0.114 0.000 0.894 186 L HN 0.474 nan 8.230 nan 0.000 0.432 187 G N -0.485 108.313 108.800 -0.003 0.000 2.450 187 G HA2 -0.294 3.666 3.960 0.001 0.000 0.220 187 G HA3 -0.294 3.666 3.960 0.001 0.000 0.220 187 G C 1.476 176.373 174.900 -0.004 0.000 1.130 187 G CA 0.624 45.728 45.100 0.007 0.000 0.760 187 G HN 0.348 nan 8.290 nan 0.000 0.557 188 M N 0.288 119.881 119.600 -0.012 0.000 2.659 188 M HA 0.206 4.686 4.480 0.001 0.000 0.243 188 M C 1.847 178.137 176.300 -0.018 0.000 1.111 188 M CA 0.793 56.084 55.300 -0.014 0.000 1.070 188 M CB 0.400 32.990 32.600 -0.017 0.000 1.525 188 M HN 0.388 nan 8.290 nan 0.000 0.517 189 G N 0.144 108.931 108.800 -0.021 0.000 2.176 189 G HA2 -0.179 3.781 3.960 0.001 0.000 0.232 189 G HA3 -0.179 3.781 3.960 0.001 0.000 0.232 189 G C 0.169 175.051 174.900 -0.029 0.000 0.986 189 G CA -0.045 45.042 45.100 -0.022 0.000 0.643 189 G HN 0.659 nan 8.290 nan 0.000 0.522 190 A N -0.145 122.653 122.820 -0.036 0.000 2.332 190 A HA 0.678 4.998 4.320 0.001 0.000 0.258 190 A C 0.651 178.204 177.584 -0.052 0.000 1.087 190 A CA 0.592 52.605 52.037 -0.040 0.000 0.802 190 A CB 0.466 19.441 19.000 -0.041 0.000 1.042 190 A HN 0.729 nan 8.150 nan 0.000 0.489 191 Q N 1.386 121.157 119.800 -0.047 0.000 2.361 191 Q HA 0.431 4.772 4.340 0.001 0.000 0.250 191 Q C -1.376 174.585 176.000 -0.066 0.000 1.023 191 Q CA -0.265 55.506 55.803 -0.054 0.000 0.915 191 Q CB 0.448 29.161 28.738 -0.042 0.000 1.238 191 Q HN 0.483 nan 8.270 nan 0.000 0.451 192 V N 4.018 123.874 119.914 -0.097 0.000 2.407 192 V HA 0.299 4.419 4.120 0.001 0.000 0.278 192 V C 0.220 176.249 176.094 -0.109 0.000 1.037 192 V CA -0.372 61.858 62.300 -0.117 0.000 0.900 192 V CB 1.510 33.218 31.823 -0.192 0.000 0.983 192 V HN 0.789 nan 8.190 nan 0.000 0.459 193 T N 6.568 121.076 114.554 -0.077 0.000 2.809 193 T HA 0.629 4.980 4.350 0.001 0.000 0.284 193 T C -0.913 173.758 174.700 -0.049 0.000 0.992 193 T CA -0.375 61.692 62.100 -0.054 0.000 0.957 193 T CB 0.674 69.527 68.868 -0.025 0.000 0.942 193 T HN 0.576 nan 8.240 nan 0.000 0.439 194 I N 5.829 126.372 120.570 -0.045 0.000 2.433 194 I HA 0.608 4.778 4.170 0.001 0.000 0.292 194 I C -1.639 174.479 176.117 0.002 0.000 1.001 194 I CA -1.276 60.010 61.300 -0.025 0.000 1.119 194 I CB 1.156 39.137 38.000 -0.030 0.000 1.289 194 I HN 0.607 nan 8.210 nan 0.000 0.438 195 L N 7.401 128.630 121.223 0.010 0.000 2.346 195 L HA 0.665 5.005 4.340 0.001 0.000 0.274 195 L C -0.499 176.388 176.870 0.029 0.000 1.007 195 L CA -0.343 54.510 54.840 0.021 0.000 0.818 195 L CB 1.599 43.668 42.059 0.017 0.000 1.284 195 L HN 0.535 nan 8.230 nan 0.000 0.424 196 D N 0.485 120.908 120.400 0.039 0.000 2.599 196 D HA 0.265 4.905 4.640 0.001 0.000 0.252 196 D C -0.178 176.151 176.300 0.049 0.000 1.232 196 D CA -0.424 53.601 54.000 0.042 0.000 0.819 196 D CB 2.906 43.735 40.800 0.048 0.000 1.401 196 D HN 0.208 nan 8.370 nan 0.000 0.429 197 V N 1.319 121.260 119.914 0.045 0.000 3.052 197 V HA 0.042 4.162 4.120 0.001 0.000 0.254 197 V C 1.124 177.256 176.094 0.064 0.000 1.100 197 V CA 0.375 62.703 62.300 0.048 0.000 1.112 197 V CB -0.308 31.536 31.823 0.035 0.000 0.738 197 V HN 0.446 nan 8.190 nan 0.000 0.469 198 N N 0.082 118.820 118.700 0.063 0.000 2.444 198 N HA 0.019 4.759 4.740 0.001 0.000 0.271 198 N C 0.967 176.540 175.510 0.105 0.000 1.069 198 N CA 0.030 53.124 53.050 0.074 0.000 0.965 198 N CB 0.699 39.215 38.487 0.048 0.000 1.092 198 N HN 0.403 nan 8.380 nan 0.000 0.476 199 H N 4.059 123.147 119.070 0.029 0.000 2.363 199 H HA -0.001 4.556 4.556 0.001 0.000 0.301 199 H C 0.954 176.310 175.328 0.046 0.000 1.074 199 H CA 1.351 57.420 56.048 0.035 0.000 1.354 199 H CB 0.717 30.495 29.762 0.028 0.000 1.397 199 H HN 0.566 nan 8.280 nan 0.000 0.516 200 K N 0.271 120.674 120.400 0.005 0.000 2.147 200 K HA -0.160 4.160 4.320 0.001 0.000 0.205 200 K C 2.350 178.941 176.600 -0.015 0.000 1.049 200 K CA 0.939 57.209 56.287 -0.029 0.000 0.936 200 K CB 0.056 32.567 32.500 0.017 0.000 0.722 200 K HN 0.037 nan 8.250 nan 0.000 0.446 201 R N 1.494 121.999 120.500 0.007 0.000 2.092 201 R HA 0.004 4.344 4.340 0.001 0.000 0.231 201 R C 1.896 178.242 176.300 0.076 0.000 1.119 201 R CA 1.093 57.226 56.100 0.055 0.000 0.970 201 R CB -0.400 29.929 30.300 0.048 0.000 0.864 201 R HN 0.142 nan 8.270 nan 0.000 0.440 202 L N 0.004 121.222 121.223 -0.009 0.000 2.109 202 L HA -0.135 4.205 4.340 0.001 0.000 0.207 202 L C 2.364 179.200 176.870 -0.057 0.000 1.086 202 L CA 1.370 56.195 54.840 -0.025 0.000 0.760 202 L CB -0.464 41.559 42.059 -0.060 0.000 0.910 202 L HN 0.324 nan 8.230 nan 0.000 0.437 203 Q N -0.924 118.788 119.800 -0.146 0.000 2.084 203 Q HA -0.262 4.078 4.340 0.001 0.000 0.202 203 Q C 2.105 178.112 176.000 0.011 0.000 0.978 203 Q CA 1.941 57.681 55.803 -0.104 0.000 0.844 203 Q CB -0.272 28.388 28.738 -0.130 0.000 0.898 203 Q HN 0.448 nan 8.270 nan 0.000 0.426 204 Y N 1.140 121.403 120.300 -0.062 0.000 2.200 204 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 204 Y C 1.787 177.672 175.900 -0.025 0.000 1.137 204 Y CA 1.231 59.306 58.100 -0.042 0.000 1.163 204 Y CB -0.118 38.320 38.460 -0.037 0.000 0.988 204 Y HN -0.005 nan 8.280 nan 0.000 0.518 205 L N -0.092 121.157 121.223 0.042 0.000 2.141 205 L HA -0.184 4.157 4.340 0.001 0.000 0.209 205 L C 2.039 178.952 176.870 0.071 0.000 1.094 205 L CA 1.771 56.645 54.840 0.056 0.000 0.763 205 L CB -0.556 41.633 42.059 0.217 0.000 0.908 205 L HN 0.235 nan 8.230 nan 0.000 0.437 206 D N -0.151 120.262 120.400 0.022 0.000 2.144 206 D HA -0.197 4.443 4.640 0.001 0.000 0.200 206 D C 1.692 177.973 176.300 -0.031 0.000 0.978 206 D CA 1.072 55.087 54.000 0.025 0.000 0.833 206 D CB 0.229 41.029 40.800 0.002 0.000 0.961 206 D HN 0.205 nan 8.370 nan 0.000 0.470 207 D N -0.366 119.959 120.400 -0.124 0.000 2.103 207 D HA -0.127 4.513 4.640 0.001 0.000 0.199 207 D C 2.310 178.452 176.300 -0.264 0.000 0.978 207 D CA 1.107 55.003 54.000 -0.172 0.000 0.829 207 D CB -0.548 40.142 40.800 -0.183 0.000 0.981 207 D HN 0.280 nan 8.370 nan 0.000 0.464 208 V N -0.589 119.037 119.914 -0.480 0.000 2.626 208 V HA -0.161 3.960 4.120 0.001 0.000 0.252 208 V C 1.350 177.123 176.094 -0.535 0.000 1.067 208 V CA 1.410 63.347 62.300 -0.605 0.000 1.081 208 V CB -0.644 30.630 31.823 -0.915 0.000 0.686 208 V HN -0.031 nan 8.190 nan 0.000 0.468 209 F N 1.295 121.160 119.950 -0.142 0.000 2.664 209 F HA 0.653 5.180 4.527 0.001 0.000 0.303 209 F C 1.839 177.598 175.800 -0.069 0.000 1.092 209 F CA 0.282 58.230 58.000 -0.087 0.000 1.305 209 F CB 0.079 39.037 39.000 -0.069 0.000 1.054 209 F HN 0.437 nan 8.300 nan 0.000 0.565 210 G N 1.087 109.916 108.800 0.047 0.000 2.846 210 G HA2 -0.306 3.654 3.960 0.001 0.000 0.317 210 G HA3 -0.306 3.654 3.960 0.001 0.000 0.317 210 G C 1.337 176.263 174.900 0.043 0.000 1.210 210 G CA 0.311 45.426 45.100 0.026 0.000 0.972 210 G HN 0.693 nan 8.290 nan 0.000 0.567 211 G N -1.117 107.713 108.800 0.050 0.000 3.738 211 G HA2 0.381 4.341 3.960 0.001 0.000 0.241 211 G HA3 0.381 4.341 3.960 0.001 0.000 0.241 211 G C 1.078 175.992 174.900 0.023 0.000 1.068 211 G CA 1.031 46.151 45.100 0.034 0.000 0.899 211 G HN 0.660 nan 8.290 nan 0.000 0.519 212 R N -0.160 120.362 120.500 0.036 0.000 2.261 212 R HA 0.032 4.373 4.340 0.001 0.000 0.236 212 R C 0.210 176.468 176.300 -0.070 0.000 1.141 212 R CA 0.678 56.778 56.100 -0.001 0.000 1.001 212 R CB -0.073 30.245 30.300 0.030 0.000 0.866 212 R HN 0.247 nan 8.270 nan 0.000 0.468 213 V N 1.144 121.007 119.914 -0.086 0.000 2.540 213 V HA 0.281 4.401 4.120 0.001 0.000 0.302 213 V C -0.096 175.948 176.094 -0.083 0.000 1.035 213 V CA -0.913 61.281 62.300 -0.177 0.000 0.873 213 V CB 2.197 33.765 31.823 -0.425 0.000 0.992 213 V HN 0.047 nan 8.190 nan 0.000 0.428 214 I N 4.472 124.996 120.570 -0.075 0.000 2.379 214 I HA 0.242 4.412 4.170 0.001 0.000 0.290 214 I C 0.647 176.749 176.117 -0.025 0.000 1.063 214 I CA 0.147 61.426 61.300 -0.036 0.000 1.351 214 I CB 1.214 39.197 38.000 -0.030 0.000 1.410 214 I HN 0.727 nan 8.210 nan 0.000 0.505 215 T N 5.729 120.283 114.554 -0.000 0.000 2.767 215 T HA 0.690 5.040 4.350 0.001 0.000 0.288 215 T C -0.486 174.231 174.700 0.029 0.000 0.963 215 T CA -0.744 61.365 62.100 0.016 0.000 1.019 215 T CB 1.307 70.191 68.868 0.026 0.000 0.923 215 T HN 0.345 nan 8.240 nan 0.000 0.468 216 L N 2.653 123.895 121.223 0.032 0.000 2.410 216 L HA 0.401 4.741 4.340 0.001 0.000 0.270 216 L C 0.300 177.201 176.870 0.051 0.000 0.983 216 L CA -1.045 53.819 54.840 0.040 0.000 0.822 216 L CB 2.455 44.530 42.059 0.027 0.000 1.285 216 L HN 0.739 nan 8.230 nan 0.000 0.409 217 T N 2.094 116.688 114.554 0.066 0.000 2.908 217 T HA 0.040 4.391 4.350 0.001 0.000 0.301 217 T C 0.819 175.546 174.700 0.045 0.000 1.019 217 T CA -0.141 62.001 62.100 0.071 0.000 1.152 217 T CB 0.854 69.762 68.868 0.067 0.000 0.966 217 T HN 0.668 nan 8.240 nan 0.000 0.540 218 A N 4.284 127.130 122.820 0.043 0.000 3.004 218 A HA 0.306 4.626 4.320 0.001 0.000 0.254 218 A C 1.324 178.922 177.584 0.023 0.000 1.857 218 A CA -0.568 51.487 52.037 0.030 0.000 1.460 218 A CB -1.104 17.914 19.000 0.029 0.000 0.963 218 A HN 0.878 nan 8.150 nan 0.000 0.624 219 T N -3.129 111.437 114.554 0.021 0.000 2.849 219 T HA 0.304 4.654 4.350 0.001 0.000 0.284 219 T C 0.816 175.523 174.700 0.011 0.000 1.004 219 T CA -0.128 61.981 62.100 0.015 0.000 1.021 219 T CB 0.898 69.775 68.868 0.014 0.000 1.013 219 T HN 0.505 nan 8.240 nan 0.000 0.527 220 E N 0.554 120.759 120.200 0.008 0.000 2.110 220 E HA -0.084 4.267 4.350 0.001 0.000 0.193 220 E C 2.442 179.045 176.600 0.004 0.000 0.988 220 E CA 1.065 57.468 56.400 0.005 0.000 0.804 220 E CB -0.371 29.331 29.700 0.004 0.000 0.745 220 E HN 0.798 nan 8.360 nan 0.000 0.458 221 A N 1.478 124.301 122.820 0.006 0.000 1.902 221 A HA -0.231 4.089 4.320 0.001 0.000 0.217 221 A C 1.813 179.402 177.584 0.009 0.000 1.181 221 A CA 1.672 53.713 52.037 0.006 0.000 0.623 221 A CB -0.659 18.346 19.000 0.008 0.000 0.818 221 A HN 0.206 nan 8.150 nan 0.000 0.443 222 N N -0.378 118.329 118.700 0.013 0.000 2.106 222 N HA -0.077 4.663 4.740 0.001 0.000 0.188 222 N C 1.679 177.196 175.510 0.012 0.000 1.029 222 N CA 1.325 54.385 53.050 0.017 0.000 0.848 222 N CB -0.280 38.220 38.487 0.020 0.000 1.007 222 N HN 0.496 nan 8.380 nan 0.000 0.423 223 I N 1.261 121.835 120.570 0.007 0.000 2.163 223 I HA -0.298 3.872 4.170 0.001 0.000 0.243 223 I C 2.459 178.571 176.117 -0.009 0.000 1.085 223 I CA 1.186 62.486 61.300 0.000 0.000 1.347 223 I CB -0.219 37.781 38.000 0.000 0.000 1.044 223 I HN 0.143 nan 8.210 nan 0.000 0.408 224 K N 1.590 121.984 120.400 -0.011 0.000 2.026 224 K HA -0.197 4.123 4.320 0.001 0.000 0.208 224 K C 2.067 178.643 176.600 -0.040 0.000 1.048 224 K CA 1.614 57.886 56.287 -0.024 0.000 0.929 224 K CB 0.025 32.514 32.500 -0.019 0.000 0.713 224 K HN 0.130 nan 8.250 nan 0.000 0.439 225 K N -0.174 120.216 120.400 -0.017 0.000 2.155 225 K HA 0.004 4.324 4.320 0.001 0.000 0.203 225 K C 2.178 178.785 176.600 0.010 0.000 1.052 225 K CA 1.376 57.660 56.287 -0.006 0.000 0.948 225 K CB 0.054 32.584 32.500 0.050 0.000 0.728 225 K HN 0.030 nan 8.250 nan 0.000 0.448 226 S N 0.521 116.231 115.700 0.016 0.000 2.355 226 S HA -0.099 4.371 4.470 0.001 0.000 0.222 226 S C 2.051 176.648 174.600 -0.006 0.000 1.031 226 S CA 1.061 59.276 58.200 0.025 0.000 0.993 226 S CB -0.155 63.052 63.200 0.013 0.000 0.859 226 S HN 0.021 nan 8.310 nan 0.000 0.453 227 V N 1.835 121.729 119.914 -0.033 0.000 2.490 227 V HA -0.211 3.909 4.120 0.001 0.000 0.250 227 V C 2.489 178.532 176.094 -0.085 0.000 1.061 227 V CA 1.756 64.025 62.300 -0.051 0.000 1.064 227 V CB -0.645 31.148 31.823 -0.049 0.000 0.670 227 V HN 0.494 nan 8.190 nan 0.000 0.461 228 Q N -1.015 118.694 119.800 -0.152 0.000 2.167 228 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 228 Q C 1.793 177.577 176.000 -0.359 0.000 0.970 228 Q CA 1.227 56.859 55.803 -0.285 0.000 0.855 228 Q CB 0.081 28.567 28.738 -0.420 0.000 0.911 228 Q HN 0.721 nan 8.270 nan 0.000 0.438 229 H N -1.419 117.642 119.070 -0.014 0.000 2.652 229 H HA 0.348 4.904 4.556 0.000 0.000 0.274 229 H C -0.217 175.100 175.328 -0.019 0.000 1.021 229 H CA 0.357 56.396 56.048 -0.015 0.000 1.187 229 H CB 0.370 30.124 29.762 -0.013 0.000 1.505 229 H HN 0.155 nan 8.280 nan 0.000 0.530 230 A N 1.055 123.905 122.820 0.050 0.000 2.477 230 A HA 0.054 4.375 4.320 0.001 0.000 0.246 230 A C 0.822 178.410 177.584 0.007 0.000 1.078 230 A CA -0.090 51.959 52.037 0.019 0.000 0.770 230 A CB 0.487 19.481 19.000 -0.010 0.000 1.011 230 A HN 0.223 nan 8.150 nan 0.000 0.494 231 D N 0.352 120.754 120.400 0.004 0.000 2.324 231 D HA 0.096 4.736 4.640 0.001 0.000 0.212 231 D C -0.339 175.954 176.300 -0.013 0.000 0.984 231 D CA 0.834 54.834 54.000 -0.001 0.000 0.885 231 D CB 0.381 41.182 40.800 0.001 0.000 0.996 231 D HN 0.349 nan 8.370 nan 0.000 0.505 232 L N 1.462 122.674 121.223 -0.019 0.000 2.439 232 L HA 0.382 4.722 4.340 0.001 0.000 0.270 232 L C -1.758 175.092 176.870 -0.035 0.000 0.972 232 L CA -0.938 53.886 54.840 -0.028 0.000 0.836 232 L CB 1.952 43.997 42.059 -0.024 0.000 1.255 232 L HN -0.240 nan 8.230 nan 0.000 0.404 233 L N 6.493 127.687 121.223 -0.048 0.000 2.305 233 L HA 0.656 4.996 4.340 0.001 0.000 0.284 233 L C -1.248 175.594 176.870 -0.047 0.000 1.013 233 L CA -0.076 54.735 54.840 -0.049 0.000 0.819 233 L CB 1.211 43.231 42.059 -0.065 0.000 1.227 233 L HN 0.557 nan 8.230 nan 0.000 0.417 234 I N 5.121 125.670 120.570 -0.034 0.000 2.355 234 I HA 0.422 4.593 4.170 0.001 0.000 0.288 234 I C 0.657 176.765 176.117 -0.015 0.000 0.999 234 I CA -0.603 60.683 61.300 -0.024 0.000 1.163 234 I CB 1.646 39.634 38.000 -0.019 0.000 1.316 234 I HN 0.804 nan 8.210 nan 0.000 0.454 235 G N 4.728 113.522 108.800 -0.011 0.000 2.339 235 G HA2 0.565 4.525 3.960 0.001 0.000 0.287 235 G HA3 0.565 4.525 3.960 0.001 0.000 0.287 235 G C -0.143 174.761 174.900 0.007 0.000 1.163 235 G CA -0.249 44.849 45.100 -0.003 0.000 0.872 235 G HN 0.770 nan 8.290 nan 0.000 0.464 236 A N 2.886 125.711 122.820 0.010 0.000 3.409 236 A HA 0.618 4.938 4.320 0.001 0.000 0.282 236 A C 0.181 177.776 177.584 0.018 0.000 1.064 236 A CA -0.209 51.838 52.037 0.016 0.000 0.889 236 A CB 0.210 19.222 19.000 0.020 0.000 1.251 236 A HN 0.946 nan 8.150 nan 0.000 0.538 237 V N -0.775 119.148 119.914 0.015 0.000 6.049 237 V HA 0.819 4.939 4.120 0.001 0.000 0.066 237 V C 1.457 177.560 176.094 0.014 0.000 0.830 237 V CA 0.196 62.505 62.300 0.016 0.000 1.223 237 V CB -0.931 30.901 31.823 0.014 0.000 2.267 237 V HN 2.228 nan 8.190 nan 0.000 0.464 247 L N -0.256 120.971 121.223 0.007 0.000 2.529 247 L HA 0.690 5.030 4.340 0.001 0.000 0.223 247 L C 0.792 177.663 176.870 0.002 0.000 1.113 247 L CA 1.100 55.943 54.840 0.005 0.000 0.861 247 L CB 0.273 42.335 42.059 0.005 0.000 1.012 247 L HN 0.343 nan 8.230 nan 0.000 0.461 248 V N 0.589 120.505 119.914 0.003 0.000 2.577 248 V HA 0.441 4.562 4.120 0.001 0.000 0.294 248 V C 0.203 176.303 176.094 0.010 0.000 1.052 248 V CA -0.363 61.937 62.300 -0.000 0.000 0.891 248 V CB 1.463 33.280 31.823 -0.009 0.000 1.017 248 V HN 0.554 nan 8.190 nan 0.000 0.436 249 T N 1.198 115.757 114.554 0.009 0.000 2.899 249 T HA 0.352 4.702 4.350 0.001 0.000 0.284 249 T C 1.207 175.921 174.700 0.023 0.000 1.004 249 T CA -0.538 61.572 62.100 0.016 0.000 1.043 249 T CB 0.972 69.847 68.868 0.011 0.000 1.013 249 T HN 0.790 nan 8.240 nan 0.000 0.518 250 R N 0.782 121.302 120.500 0.033 0.000 2.377 250 R HA -0.068 4.272 4.340 0.001 0.000 0.207 250 R C 0.504 176.820 176.300 0.027 0.000 1.075 250 R CA 1.141 57.266 56.100 0.042 0.000 1.035 250 R CB -0.483 29.843 30.300 0.042 0.000 0.857 250 R HN 0.614 nan 8.270 nan 0.000 0.475 251 D N 1.230 121.640 120.400 0.016 0.000 2.183 251 D HA -0.016 4.624 4.640 0.001 0.000 0.205 251 D C 1.981 178.281 176.300 -0.000 0.000 0.962 251 D CA 1.135 55.139 54.000 0.007 0.000 0.849 251 D CB -0.019 40.784 40.800 0.004 0.000 0.978 251 D HN 0.354 nan 8.370 nan 0.000 0.488 252 M N 0.197 119.795 119.600 -0.003 0.000 2.254 252 M HA -0.049 4.431 4.480 0.001 0.000 0.265 252 M C 2.153 178.442 176.300 -0.018 0.000 1.066 252 M CA 0.472 55.763 55.300 -0.016 0.000 1.123 252 M CB -0.096 32.493 32.600 -0.018 0.000 1.388 252 M HN -0.060 nan 8.290 nan 0.000 0.425 253 L N 0.907 122.129 121.223 -0.002 0.000 2.081 253 L HA -0.220 4.120 4.340 0.001 0.000 0.212 253 L C 2.714 179.586 176.870 0.003 0.000 1.080 253 L CA 2.066 56.909 54.840 0.006 0.000 0.754 253 L CB -0.572 41.517 42.059 0.050 0.000 0.893 253 L HN 0.392 nan 8.230 nan 0.000 0.433 254 S N -1.938 113.765 115.700 0.005 0.000 2.555 254 S HA -0.065 4.405 4.470 0.001 0.000 0.230 254 S C 1.754 176.345 174.600 -0.014 0.000 0.978 254 S CA 0.637 58.838 58.200 0.002 0.000 0.934 254 S CB -0.528 62.674 63.200 0.005 0.000 0.766 254 S HN 0.465 nan 8.310 nan 0.000 0.533 255 L N -0.005 121.201 121.223 -0.030 0.000 2.446 255 L HA 0.285 4.626 4.340 0.001 0.000 0.219 255 L C 1.068 177.896 176.870 -0.070 0.000 1.116 255 L CA 0.164 54.971 54.840 -0.055 0.000 0.844 255 L CB -0.364 41.651 42.059 -0.072 0.000 0.970 255 L HN 0.302 nan 8.230 nan 0.000 0.457 256 M N 1.205 120.773 119.600 -0.053 0.000 2.242 256 M HA 0.149 4.630 4.480 0.001 0.000 0.344 256 M C 0.224 176.507 176.300 -0.029 0.000 1.140 256 M CA 0.026 55.296 55.300 -0.051 0.000 1.160 256 M CB 0.774 33.344 32.600 -0.049 0.000 1.491 256 M HN 0.037 nan 8.290 nan 0.000 0.459 257 K N 1.475 121.864 120.400 -0.018 0.000 2.295 257 K HA 0.178 4.498 4.320 0.001 0.000 0.270 257 K C -0.261 176.341 176.600 0.002 0.000 1.011 257 K CA -0.633 55.654 56.287 0.000 0.000 0.953 257 K CB 0.351 32.860 32.500 0.015 0.000 0.956 257 K HN 0.671 nan 8.250 nan 0.000 0.477 258 E N 0.703 120.908 120.200 0.009 0.000 2.392 258 E HA 0.168 4.518 4.350 0.001 0.000 0.264 258 E C 0.524 177.134 176.600 0.015 0.000 1.024 258 E CA -0.034 56.375 56.400 0.014 0.000 0.903 258 E CB 0.463 30.173 29.700 0.017 0.000 0.963 258 E HN 0.853 nan 8.360 nan 0.000 0.432 259 G N 1.996 110.807 108.800 0.019 0.000 2.254 259 G HA2 -0.287 3.674 3.960 0.001 0.000 0.225 259 G HA3 -0.287 3.674 3.960 0.001 0.000 0.225 259 G C 0.457 175.368 174.900 0.018 0.000 1.003 259 G CA -0.085 45.029 45.100 0.023 0.000 0.622 259 G HN 1.053 nan 8.290 nan 0.000 0.507 260 A N -0.057 122.765 122.820 0.003 0.000 2.448 260 A HA 0.688 5.009 4.320 0.001 0.000 0.239 260 A C 0.757 178.325 177.584 -0.026 0.000 1.080 260 A CA 0.877 52.907 52.037 -0.012 0.000 0.779 260 A CB 0.689 19.674 19.000 -0.026 0.000 1.026 260 A HN 2.057 nan 8.150 nan 0.000 0.499 261 V N 0.009 119.902 119.914 -0.036 0.000 2.914 261 V HA 0.834 4.955 4.120 0.001 0.000 0.314 261 V C -0.667 175.362 176.094 -0.108 0.000 1.084 261 V CA -0.891 61.374 62.300 -0.059 0.000 0.963 261 V CB 1.706 33.537 31.823 0.014 0.000 1.025 261 V HN 0.709 nan 8.190 nan 0.000 0.432 262 I N 3.392 123.858 120.570 -0.173 0.000 2.465 262 I HA 0.597 4.767 4.170 0.001 0.000 0.291 262 I C -0.958 175.101 176.117 -0.098 0.000 1.014 262 I CA -0.976 60.220 61.300 -0.173 0.000 1.093 262 I CB 2.199 40.014 38.000 -0.309 0.000 1.267 262 I HN 0.438 nan 8.210 nan 0.000 0.431 263 V N 4.540 124.425 119.914 -0.048 0.000 2.349 263 V HA 0.267 4.388 4.120 0.001 0.000 0.284 263 V C -0.649 175.453 176.094 0.014 0.000 1.014 263 V CA -0.457 61.852 62.300 0.016 0.000 0.826 263 V CB 1.604 33.420 31.823 -0.011 0.000 1.009 263 V HN 0.631 nan 8.190 nan 0.000 0.431 264 D N 3.668 124.084 120.400 0.027 0.000 2.317 264 D HA 0.297 4.938 4.640 0.001 0.000 0.234 264 D C 0.823 177.143 176.300 0.033 0.000 1.112 264 D CA -0.163 53.847 54.000 0.017 0.000 0.840 264 D CB 2.270 43.077 40.800 0.012 0.000 1.078 264 D HN 0.267 nan 8.370 nan 0.000 0.486 265 V N 3.139 123.069 119.914 0.028 0.000 2.719 265 V HA 0.013 4.133 4.120 0.001 0.000 0.252 265 V C 1.578 177.682 176.094 0.018 0.000 1.065 265 V CA 0.811 63.129 62.300 0.030 0.000 1.086 265 V CB -0.942 30.898 31.823 0.028 0.000 0.700 265 V HN 0.628 nan 8.190 nan 0.000 0.467 287 V N 2.399 122.360 119.914 0.079 0.000 2.435 287 V HA 0.740 4.860 4.120 0.001 0.000 0.290 287 V C -0.734 175.379 176.094 0.032 0.000 1.030 287 V CA -0.836 61.485 62.300 0.035 0.000 0.881 287 V CB 1.408 33.273 31.823 0.071 0.000 0.983 287 V HN 0.693 nan 8.190 nan 0.000 0.445 288 V N 3.525 123.446 119.914 0.012 0.000 2.462 288 V HA 0.460 4.581 4.120 0.001 0.000 0.288 288 V C -0.399 175.751 176.094 0.093 0.000 1.020 288 V CA -0.516 61.793 62.300 0.015 0.000 0.857 288 V CB 1.124 32.856 31.823 -0.152 0.000 1.013 288 V HN 0.963 nan 8.190 nan 0.000 0.431 289 D N 3.757 124.193 120.400 0.060 0.000 3.051 289 D HA -0.144 4.497 4.640 0.001 0.000 0.218 289 D C 1.341 177.669 176.300 0.047 0.000 1.129 289 D CA 2.118 56.148 54.000 0.051 0.000 0.868 289 D CB -1.333 39.500 40.800 0.054 0.000 1.100 289 D HN 1.407 nan 8.370 nan 0.000 0.429 290 G N -2.214 106.616 108.800 0.049 0.000 2.225 290 G HA2 -0.307 3.653 3.960 0.001 0.000 0.254 290 G HA3 -0.307 3.653 3.960 0.001 0.000 0.254 290 G C 0.372 175.299 174.900 0.044 0.000 0.988 290 G CA 0.250 45.375 45.100 0.042 0.000 0.625 290 G HN 0.785 nan 8.290 nan 0.000 0.527 291 V N 1.683 121.631 119.914 0.056 0.000 2.465 291 V HA 0.535 4.655 4.120 0.001 0.000 0.279 291 V C 0.943 177.075 176.094 0.063 0.000 1.045 291 V CA -0.725 61.593 62.300 0.031 0.000 0.938 291 V CB 1.783 33.598 31.823 -0.014 0.000 0.986 291 V HN 0.280 nan 8.190 nan 0.000 0.467 292 V N 5.045 124.970 119.914 0.019 0.000 2.427 292 V HA 0.198 4.319 4.120 0.001 0.000 0.268 292 V C -0.133 175.910 176.094 -0.085 0.000 1.046 292 V CA -0.393 61.923 62.300 0.027 0.000 0.970 292 V CB 0.085 31.964 31.823 0.093 0.000 1.001 292 V HN 0.830 nan 8.190 nan 0.000 0.476 293 H N 3.952 122.802 119.070 -0.366 0.000 2.594 293 H HA 0.341 4.897 4.556 0.000 0.000 0.304 293 H C -0.659 174.444 175.328 -0.375 0.000 1.068 293 H CA -0.438 55.337 56.048 -0.456 0.000 1.308 293 H CB 0.463 29.677 29.762 -0.915 0.000 1.409 293 H HN 0.652 nan 8.280 nan 0.000 0.460 294 Y N 2.694 122.830 120.300 -0.272 0.000 2.454 294 Y HA 0.420 4.971 4.550 0.000 0.000 0.345 294 Y C 0.290 176.094 175.900 -0.160 0.000 0.970 294 Y CA -0.901 56.995 58.100 -0.340 0.000 1.204 294 Y CB 0.721 38.887 38.460 -0.489 0.000 1.122 294 Y HN 0.769 nan 8.280 nan 0.000 0.514 295 G N 5.281 113.721 108.800 -0.600 0.000 4.106 295 G HA2 0.483 4.444 3.960 0.001 0.000 0.344 295 G HA3 0.483 4.444 3.960 0.001 0.000 0.344 295 G C -1.717 172.877 174.900 -0.511 0.000 1.477 295 G CA -0.424 44.445 45.100 -0.385 0.000 1.068 295 G HN 0.479 nan 8.290 nan 0.000 0.488 296 V N 2.318 121.791 119.914 -0.735 0.000 2.380 296 V HA 0.459 4.579 4.120 0.001 0.000 0.268 296 V C 1.239 177.259 176.094 -0.124 0.000 1.008 296 V CA -0.250 61.808 62.300 -0.403 0.000 0.823 296 V CB 0.111 31.691 31.823 -0.406 0.000 1.053 296 V HN 0.854 nan 8.190 nan 0.000 0.446 297 A N 4.149 126.916 122.820 -0.088 0.000 2.734 297 A HA -0.319 4.001 4.320 0.001 0.000 0.298 297 A C 1.260 178.850 177.584 0.010 0.000 0.959 297 A CA 2.407 54.422 52.037 -0.037 0.000 1.202 297 A CB -0.939 18.033 19.000 -0.047 0.000 0.561 297 A HN 0.911 nan 8.150 nan 0.000 0.437 298 N N 0.677 119.381 118.700 0.007 0.000 2.380 298 N HA 0.114 4.854 4.740 0.001 0.000 0.292 298 N C 0.930 176.479 175.510 0.065 0.000 1.302 298 N CA 0.653 53.718 53.050 0.025 0.000 1.007 298 N CB -0.256 38.241 38.487 0.017 0.000 1.408 298 N HN 0.487 nan 8.380 nan 0.000 0.487 299 M N 3.653 123.301 119.600 0.080 0.000 2.156 299 M HA -0.028 4.453 4.480 0.001 0.000 0.264 299 M C -0.700 175.645 176.300 0.075 0.000 1.067 299 M CA 1.071 56.430 55.300 0.098 0.000 1.131 299 M CB -0.874 31.781 32.600 0.092 0.000 1.368 299 M HN 0.338 nan 8.290 nan 0.000 0.416 300 P HA -0.114 nan 4.420 nan 0.000 0.220 300 P C 1.286 178.627 177.300 0.069 0.000 1.144 300 P CA 1.587 64.726 63.100 0.064 0.000 0.800 300 P CB -0.386 31.352 31.700 0.063 0.000 0.772 301 G N 0.267 109.108 108.800 0.068 0.000 2.432 301 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 301 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 301 G C 1.547 176.490 174.900 0.072 0.000 1.135 301 G CA 0.744 45.885 45.100 0.068 0.000 0.767 301 G HN 0.336 nan 8.290 nan 0.000 0.550 302 A N -0.016 122.851 122.820 0.078 0.000 2.168 302 A HA 0.301 4.621 4.320 0.001 0.000 0.215 302 A C 1.389 179.013 177.584 0.066 0.000 1.152 302 A CA 1.399 53.482 52.037 0.077 0.000 0.716 302 A CB -0.186 18.865 19.000 0.086 0.000 0.794 302 A HN 0.920 nan 8.150 nan 0.000 0.465 303 V N -3.773 116.181 119.914 0.067 0.000 2.468 303 V HA 0.271 4.391 4.120 0.001 0.000 0.256 303 V C -1.707 174.434 176.094 0.079 0.000 0.998 303 V CA -1.043 61.297 62.300 0.067 0.000 1.114 303 V CB 0.573 32.433 31.823 0.061 0.000 1.378 303 V HN 0.150 nan 8.190 nan 0.000 0.573 304 P HA -0.268 nan 4.420 nan 0.000 0.215 304 P C 1.648 179.008 177.300 0.100 0.000 1.157 304 P CA 1.738 64.886 63.100 0.080 0.000 0.874 304 P CB 0.454 32.196 31.700 0.070 0.000 0.790 305 R N -0.405 120.167 120.500 0.121 0.000 2.094 305 R HA -0.117 4.223 4.340 0.001 0.000 0.239 305 R C 2.386 178.859 176.300 0.289 0.000 1.137 305 R CA 2.652 58.872 56.100 0.200 0.000 0.943 305 R CB -1.072 29.344 30.300 0.193 0.000 0.850 305 R HN 0.111 nan 8.270 nan 0.000 0.433 306 T N 0.207 114.877 114.554 0.193 0.000 2.684 306 T HA -0.120 4.230 4.350 0.001 0.000 0.267 306 T C 1.936 176.743 174.700 0.179 0.000 1.036 306 T CA 1.790 63.996 62.100 0.177 0.000 1.148 306 T CB -0.213 68.711 68.868 0.093 0.000 0.863 306 T HN 0.315 nan 8.240 nan 0.000 0.436 307 S N 0.995 116.773 115.700 0.130 0.000 2.368 307 S HA -0.121 4.349 4.470 0.001 0.000 0.225 307 S C 2.384 177.036 174.600 0.086 0.000 1.030 307 S CA 1.406 59.669 58.200 0.104 0.000 0.999 307 S CB -0.712 62.542 63.200 0.091 0.000 0.844 307 S HN 0.530 nan 8.310 nan 0.000 0.459 308 T N 1.886 116.478 114.554 0.064 0.000 2.652 308 T HA -0.081 4.270 4.350 0.001 0.000 0.267 308 T C 1.420 176.050 174.700 -0.116 0.000 1.039 308 T CA 1.482 63.548 62.100 -0.057 0.000 1.153 308 T CB -0.520 68.260 68.868 -0.147 0.000 0.863 308 T HN 0.357 nan 8.240 nan 0.000 0.428 309 F N 1.379 121.334 119.950 0.009 0.000 2.186 309 F HA 0.059 4.586 4.527 0.000 0.000 0.299 309 F C 2.642 178.437 175.800 -0.007 0.000 1.090 309 F CA 0.783 58.782 58.000 -0.002 0.000 1.307 309 F CB -0.653 38.346 39.000 -0.002 0.000 1.019 309 F HN 0.121 nan 8.300 nan 0.000 0.489 310 A N -0.242 122.685 122.820 0.177 0.000 1.933 310 A HA -0.147 4.174 4.320 0.001 0.000 0.218 310 A C 2.060 179.666 177.584 0.038 0.000 1.175 310 A CA 1.605 53.701 52.037 0.099 0.000 0.628 310 A CB -0.906 18.146 19.000 0.087 0.000 0.814 310 A HN 0.368 nan 8.150 nan 0.000 0.444 311 L N 0.127 121.353 121.223 0.006 0.000 2.049 311 L HA -0.053 4.287 4.340 0.001 0.000 0.203 311 L C 2.656 179.439 176.870 -0.146 0.000 1.074 311 L CA 2.836 57.627 54.840 -0.082 0.000 0.749 311 L CB -0.970 41.040 42.059 -0.082 0.000 0.907 311 L HN 0.487 nan 8.230 nan 0.000 0.439 312 T N -3.262 111.218 114.554 -0.122 0.000 3.007 312 T HA -0.093 4.258 4.350 0.001 0.000 0.270 312 T C 1.709 176.372 174.700 -0.062 0.000 1.107 312 T CA 1.163 63.187 62.100 -0.127 0.000 1.118 312 T CB -0.659 68.114 68.868 -0.158 0.000 0.889 312 T HN 0.315 nan 8.240 nan 0.000 0.506 313 N N 1.185 119.877 118.700 -0.012 0.000 2.270 313 N HA -0.000 4.740 4.740 0.001 0.000 0.181 313 N C 2.025 177.535 175.510 0.001 0.000 1.016 313 N CA 0.836 53.899 53.050 0.022 0.000 0.870 313 N CB -0.149 38.374 38.487 0.060 0.000 0.979 313 N HN 0.477 nan 8.380 nan 0.000 0.431 314 Q N -0.573 119.219 119.800 -0.015 0.000 2.302 314 Q HA 0.075 4.415 4.340 0.001 0.000 0.202 314 Q C 1.902 177.939 176.000 0.062 0.000 0.936 314 Q CA 1.031 56.843 55.803 0.015 0.000 0.886 314 Q CB -0.471 28.272 28.738 0.008 0.000 0.986 314 Q HN 0.558 nan 8.270 nan 0.000 0.487 315 T N -1.031 113.496 114.554 -0.045 0.000 2.978 315 T HA -0.037 4.313 4.350 0.001 0.000 0.262 315 T C 1.924 176.706 174.700 0.136 0.000 1.063 315 T CA 0.352 62.454 62.100 0.004 0.000 1.140 315 T CB -0.301 68.354 68.868 -0.356 0.000 0.886 315 T HN 0.031 nan 8.240 nan 0.000 0.470 316 L N 2.758 124.001 121.223 0.034 0.000 2.021 316 L HA 0.017 4.357 4.340 0.001 0.000 0.215 316 L C -0.764 176.113 176.870 0.012 0.000 1.074 316 L CA 2.075 56.931 54.840 0.027 0.000 0.760 316 L CB -1.349 40.708 42.059 -0.004 0.000 0.889 316 L HN 0.166 nan 8.230 nan 0.000 0.433 317 P HA -0.196 nan 4.420 nan 0.000 0.216 317 P C 1.076 178.268 177.300 -0.180 0.000 1.150 317 P CA 1.683 64.679 63.100 -0.173 0.000 0.843 317 P CB -0.147 31.360 31.700 -0.321 0.000 0.787 318 Y N -1.502 118.832 120.300 0.057 0.000 2.286 318 Y HA -0.096 4.454 4.550 0.001 0.000 0.293 318 Y C 2.340 178.258 175.900 0.030 0.000 1.124 318 Y CA 0.595 58.732 58.100 0.061 0.000 1.178 318 Y CB -1.380 37.194 38.460 0.189 0.000 1.010 318 Y HN -0.255 nan 8.280 nan 0.000 0.536 319 V N -0.500 119.570 119.914 0.260 0.000 2.343 319 V HA -0.278 3.842 4.120 0.001 0.000 0.247 319 V C 2.224 178.312 176.094 -0.011 0.000 1.051 319 V CA 1.314 63.704 62.300 0.150 0.000 1.036 319 V CB -0.768 31.141 31.823 0.143 0.000 0.654 319 V HN 0.263 nan 8.190 nan 0.000 0.451 320 L N -0.277 120.926 121.223 -0.034 0.000 2.046 320 L HA -0.120 4.220 4.340 0.001 0.000 0.208 320 L C 2.449 179.277 176.870 -0.070 0.000 1.077 320 L CA 1.775 56.560 54.840 -0.092 0.000 0.747 320 L CB -1.006 41.016 42.059 -0.063 0.000 0.896 320 L HN 0.227 nan 8.230 nan 0.000 0.432 321 K N -0.600 119.775 120.400 -0.042 0.000 2.057 321 K HA -0.056 4.264 4.320 0.001 0.000 0.206 321 K C 2.164 178.743 176.600 -0.035 0.000 1.050 321 K CA 1.167 57.436 56.287 -0.030 0.000 0.935 321 K CB -0.496 31.992 32.500 -0.019 0.000 0.715 321 K HN 0.293 nan 8.250 nan 0.000 0.439 322 L N 0.363 121.550 121.223 -0.060 0.000 2.027 322 L HA -0.128 4.213 4.340 0.001 0.000 0.206 322 L C 2.538 179.376 176.870 -0.054 0.000 1.074 322 L CA 1.239 56.027 54.840 -0.085 0.000 0.745 322 L CB -0.625 41.339 42.059 -0.158 0.000 0.898 322 L HN 0.072 nan 8.230 nan 0.000 0.433 323 A N -0.484 122.284 122.820 -0.086 0.000 1.948 323 A HA -0.274 4.046 4.320 0.001 0.000 0.220 323 A C 2.309 179.952 177.584 0.097 0.000 1.177 323 A CA 2.151 54.119 52.037 -0.114 0.000 0.636 323 A CB -0.462 18.246 19.000 -0.487 0.000 0.815 323 A HN 0.523 nan 8.150 nan 0.000 0.449 324 E N -0.639 119.603 120.200 0.070 0.000 2.190 324 E HA -0.017 4.334 4.350 0.001 0.000 0.191 324 E C 0.833 177.473 176.600 0.066 0.000 0.978 324 E CA 0.724 57.203 56.400 0.133 0.000 0.839 324 E CB 0.079 29.835 29.700 0.093 0.000 0.787 324 E HN 0.597 nan 8.360 nan 0.000 0.473 325 K N 0.096 120.512 120.400 0.027 0.000 2.506 325 K HA 0.240 4.560 4.320 0.001 0.000 0.204 325 K C 0.532 177.130 176.600 -0.003 0.000 1.045 325 K CA 0.186 56.480 56.287 0.011 0.000 1.074 325 K CB 1.518 34.018 32.500 0.000 0.000 0.842 325 K HN 0.221 nan 8.250 nan 0.000 0.514 326 G N 2.139 110.936 108.800 -0.004 0.000 2.602 326 G HA2 -0.365 3.595 3.960 0.001 0.000 0.306 326 G HA3 -0.365 3.595 3.960 0.001 0.000 0.306 326 G C 0.726 175.598 174.900 -0.048 0.000 1.301 326 G CA 0.262 45.350 45.100 -0.019 0.000 0.974 326 G HN 0.208 nan 8.290 nan 0.000 0.547 327 L N 0.816 122.007 121.223 -0.053 0.000 2.362 327 L HA -0.004 4.336 4.340 0.001 0.000 0.219 327 L C 2.437 179.266 176.870 -0.068 0.000 1.134 327 L CA 1.249 56.038 54.840 -0.086 0.000 0.807 327 L CB -0.476 41.517 42.059 -0.109 0.000 0.927 327 L HN 0.472 nan 8.230 nan 0.000 0.447 328 D N 0.741 121.117 120.400 -0.040 0.000 2.221 328 D HA -0.186 4.454 4.640 0.001 0.000 0.204 328 D C 2.200 178.482 176.300 -0.029 0.000 0.982 328 D CA 1.364 55.347 54.000 -0.028 0.000 0.857 328 D CB 0.201 40.992 40.800 -0.015 0.000 0.934 328 D HN 0.364 nan 8.370 nan 0.000 0.475 329 A N 0.684 123.482 122.820 -0.036 0.000 1.948 329 A HA -0.193 4.127 4.320 0.001 0.000 0.220 329 A C 2.158 179.726 177.584 -0.026 0.000 1.177 329 A CA 1.109 53.129 52.037 -0.029 0.000 0.636 329 A CB -0.546 18.429 19.000 -0.043 0.000 0.815 329 A HN 0.162 nan 8.150 nan 0.000 0.449 330 L N -0.748 120.443 121.223 -0.053 0.000 2.156 330 L HA -0.017 4.324 4.340 0.001 0.000 0.208 330 L C 2.208 179.059 176.870 -0.031 0.000 1.095 330 L CA 1.127 55.936 54.840 -0.052 0.000 0.770 330 L CB -0.445 41.560 42.059 -0.089 0.000 0.914 330 L HN 0.350 nan 8.230 nan 0.000 0.439 331 L N -1.190 120.015 121.223 -0.030 0.000 2.492 331 L HA -0.041 4.300 4.340 0.001 0.000 0.223 331 L C 1.659 178.525 176.870 -0.007 0.000 1.132 331 L CA 0.563 55.392 54.840 -0.018 0.000 0.850 331 L CB -0.212 41.836 42.059 -0.019 0.000 0.966 331 L HN 0.332 nan 8.230 nan 0.000 0.454 332 E N -0.961 119.236 120.200 -0.005 0.000 2.481 332 E HA 0.027 4.377 4.350 0.001 0.000 0.198 332 E C -0.140 176.468 176.600 0.014 0.000 1.027 332 E CA -0.004 56.398 56.400 0.003 0.000 0.900 332 E CB 0.623 30.322 29.700 -0.000 0.000 0.993 332 E HN 0.129 nan 8.360 nan 0.000 0.482 333 D N -0.114 120.299 120.400 0.022 0.000 2.386 333 D HA 0.231 4.871 4.640 0.001 0.000 0.247 333 D C 0.515 176.841 176.300 0.042 0.000 1.336 333 D CA -0.203 53.825 54.000 0.047 0.000 0.976 333 D CB 1.299 42.152 40.800 0.090 0.000 1.257 333 D HN -0.029 nan 8.370 nan 0.000 0.570 334 A N 3.406 126.247 122.820 0.035 0.000 1.927 334 A HA -0.156 4.164 4.320 0.001 0.000 0.220 334 A C 2.096 179.700 177.584 0.033 0.000 1.185 334 A CA 2.368 54.422 52.037 0.028 0.000 0.639 334 A CB -0.453 18.561 19.000 0.024 0.000 0.820 334 A HN 0.620 nan 8.150 nan 0.000 0.451 335 A N -0.818 122.034 122.820 0.053 0.000 1.877 335 A HA -0.019 4.301 4.320 0.001 0.000 0.216 335 A C 2.126 179.722 177.584 0.019 0.000 1.186 335 A CA 1.765 53.832 52.037 0.050 0.000 0.620 335 A CB -0.617 18.438 19.000 0.091 0.000 0.822 335 A HN 0.775 nan 8.150 nan 0.000 0.443 336 L N -0.399 120.844 121.223 0.034 0.000 2.083 336 L HA -0.052 4.289 4.340 0.001 0.000 0.209 336 L C 2.164 179.014 176.870 -0.034 0.000 1.083 336 L CA 1.470 56.289 54.840 -0.035 0.000 0.752 336 L CB -0.558 41.519 42.059 0.030 0.000 0.899 336 L HN 0.437 nan 8.230 nan 0.000 0.433 337 L N -0.519 120.698 121.223 -0.010 0.000 2.079 337 L HA -0.242 4.098 4.340 0.001 0.000 0.210 337 L C 2.148 179.022 176.870 0.007 0.000 1.081 337 L CA 1.458 56.290 54.840 -0.013 0.000 0.752 337 L CB -0.276 41.781 42.059 -0.005 0.000 0.896 337 L HN 0.335 nan 8.230 nan 0.000 0.433 338 K N -0.602 119.809 120.400 0.018 0.000 2.555 338 K HA -0.027 4.293 4.320 0.001 0.000 0.193 338 K C 1.611 178.260 176.600 0.081 0.000 1.032 338 K CA 0.541 56.851 56.287 0.038 0.000 1.004 338 K CB -0.059 32.458 32.500 0.027 0.000 0.804 338 K HN 0.396 nan 8.250 nan 0.000 0.496 339 G N 0.850 109.681 108.800 0.051 0.000 2.683 339 G HA2 -0.053 3.908 3.960 0.001 0.000 0.213 339 G HA3 -0.053 3.908 3.960 0.001 0.000 0.213 339 G C 0.268 175.218 174.900 0.083 0.000 1.142 339 G CA -0.290 44.855 45.100 0.075 0.000 0.793 339 G HN 0.117 nan 8.290 nan 0.000 0.534 340 L N 1.494 122.751 121.223 0.056 0.000 2.418 340 L HA 0.364 4.704 4.340 0.001 0.000 0.274 340 L C 0.673 177.620 176.870 0.129 0.000 1.135 340 L CA 0.040 54.911 54.840 0.052 0.000 0.870 340 L CB 0.910 42.971 42.059 0.003 0.000 1.154 340 L HN -0.073 nan 8.230 nan 0.000 0.462 341 N N 0.828 119.604 118.700 0.126 0.000 2.564 341 N HA 0.131 4.871 4.740 0.001 0.000 0.202 341 N C -0.567 175.034 175.510 0.152 0.000 1.052 341 N CA 0.889 54.040 53.050 0.169 0.000 0.872 341 N CB 0.549 39.097 38.487 0.102 0.000 1.303 341 N HN 0.746 nan 8.380 nan 0.000 0.440 342 T N -2.169 112.456 114.554 0.118 0.000 2.916 342 T HA 0.432 4.782 4.350 0.001 0.000 0.298 342 T C -1.356 173.444 174.700 0.167 0.000 1.031 342 T CA -0.679 61.492 62.100 0.119 0.000 0.993 342 T CB 2.049 70.965 68.868 0.081 0.000 1.045 342 T HN 0.144 nan 8.240 nan 0.000 0.454 343 H N 1.815 120.898 119.070 0.021 0.000 3.026 343 H HA 0.275 4.831 4.556 0.001 0.000 0.352 343 H C -0.437 174.892 175.328 0.003 0.000 1.090 343 H CA -0.850 55.203 56.048 0.009 0.000 1.268 343 H CB 1.236 31.000 29.762 0.003 0.000 1.816 343 H HN 0.902 nan 8.280 nan 0.000 0.518 344 K N 3.059 123.257 120.400 -0.336 0.000 3.100 344 K HA -0.273 4.048 4.320 0.001 0.000 0.261 344 K C 0.898 177.415 176.600 -0.137 0.000 0.920 344 K CA 0.975 57.086 56.287 -0.294 0.000 0.683 344 K CB -1.372 30.853 32.500 -0.458 0.000 1.349 344 K HN 1.074 nan 8.250 nan 0.000 0.473 345 G N -0.571 108.189 108.800 -0.067 0.000 2.199 345 G HA2 -0.307 3.654 3.960 0.001 0.000 0.254 345 G HA3 -0.307 3.654 3.960 0.001 0.000 0.254 345 G C 0.023 174.915 174.900 -0.014 0.000 0.982 345 G CA 0.289 45.368 45.100 -0.036 0.000 0.632 345 G HN 0.236 nan 8.290 nan 0.000 0.529 346 R N -0.381 120.114 120.500 -0.008 0.000 2.500 346 R HA 0.616 4.956 4.340 0.001 0.000 0.275 346 R C -0.254 176.080 176.300 0.058 0.000 1.051 346 R CA -1.067 55.041 56.100 0.014 0.000 1.088 346 R CB 1.128 31.428 30.300 0.001 0.000 1.063 346 R HN 0.317 nan 8.270 nan 0.000 0.511 347 L N 2.338 123.606 121.223 0.075 0.000 2.297 347 L HA 0.200 4.541 4.340 0.001 0.000 0.277 347 L C 0.959 177.938 176.870 0.182 0.000 1.040 347 L CA 0.194 55.120 54.840 0.143 0.000 0.867 347 L CB 0.910 43.075 42.059 0.176 0.000 1.244 347 L HN 0.786 nan 8.230 nan 0.000 0.433 348 T N -0.352 114.309 114.554 0.179 0.000 3.148 348 T HA 0.037 4.387 4.350 0.001 0.000 0.253 348 T C 0.622 175.561 174.700 0.397 0.000 1.134 348 T CA 0.301 62.512 62.100 0.185 0.000 1.051 348 T CB -0.570 68.368 68.868 0.117 0.000 0.959 348 T HN 0.507 nan 8.240 nan 0.000 0.525 349 H N 2.344 121.608 119.070 0.323 0.000 2.685 349 H HA 0.294 4.850 4.556 0.000 0.000 0.307 349 H C -1.936 173.409 175.328 0.029 0.000 1.017 349 H CA -2.399 53.766 56.048 0.195 0.000 1.237 349 H CB 2.400 32.217 29.762 0.092 0.000 1.409 349 H HN -0.045 nan 8.280 nan 0.000 0.488 350 P HA -0.217 nan 4.420 nan 0.000 0.212 350 P C 1.480 178.662 177.300 -0.197 0.000 1.174 350 P CA 2.184 64.777 63.100 -0.845 0.000 0.934 350 P CB -0.211 30.909 31.700 -0.966 0.000 0.791 351 G N -0.034 108.769 108.800 0.005 0.000 2.574 351 G HA2 -0.299 3.661 3.960 0.001 0.000 0.220 351 G HA3 -0.299 3.661 3.960 0.001 0.000 0.220 351 G C 1.858 176.778 174.900 0.033 0.000 1.173 351 G CA 1.578 46.740 45.100 0.103 0.000 0.772 351 G HN 0.259 nan 8.290 nan 0.000 0.585 352 V N 1.297 121.280 119.914 0.116 0.000 2.515 352 V HA -0.063 4.057 4.120 0.001 0.000 0.250 352 V C 3.239 179.353 176.094 0.032 0.000 1.058 352 V CA 1.920 64.197 62.300 -0.038 0.000 1.064 352 V CB -0.608 31.240 31.823 0.042 0.000 0.675 352 V HN 0.537 nan 8.190 nan 0.000 0.461 353 A N -0.258 122.633 122.820 0.120 0.000 1.873 353 A HA -0.243 4.077 4.320 0.001 0.000 0.215 353 A C 2.282 179.911 177.584 0.074 0.000 1.186 353 A CA 1.812 53.939 52.037 0.151 0.000 0.616 353 A CB -0.484 18.640 19.000 0.206 0.000 0.823 353 A HN 0.590 nan 8.150 nan 0.000 0.442 354 E N -0.084 120.115 120.200 -0.002 0.000 2.110 354 E HA -0.132 4.218 4.350 0.001 0.000 0.193 354 E C 2.080 178.647 176.600 -0.055 0.000 0.988 354 E CA 1.072 57.457 56.400 -0.025 0.000 0.804 354 E CB -0.253 29.412 29.700 -0.058 0.000 0.745 354 E HN 0.527 nan 8.360 nan 0.000 0.458 355 A N 0.199 122.925 122.820 -0.156 0.000 1.902 355 A HA -0.122 4.198 4.320 0.001 0.000 0.217 355 A C 1.452 178.899 177.584 -0.229 0.000 1.181 355 A CA 1.105 52.969 52.037 -0.289 0.000 0.623 355 A CB -0.456 18.210 19.000 -0.557 0.000 0.818 355 A HN 0.343 nan 8.150 nan 0.000 0.443 356 F N -0.135 119.832 119.950 0.028 0.000 2.660 356 F HA 0.387 4.914 4.527 0.001 0.000 0.302 356 F C 1.624 177.442 175.800 0.030 0.000 1.103 356 F CA -0.558 57.458 58.000 0.028 0.000 1.340 356 F CB -0.611 38.407 39.000 0.030 0.000 1.048 356 F HN 0.276 nan 8.300 nan 0.000 0.551 357 G N 1.875 110.773 108.800 0.163 0.000 2.386 357 G HA2 -0.276 3.684 3.960 0.001 0.000 0.295 357 G HA3 -0.276 3.684 3.960 0.001 0.000 0.295 357 G C -0.323 174.651 174.900 0.124 0.000 0.979 357 G CA 0.196 45.365 45.100 0.115 0.000 1.193 357 G HN 0.362 nan 8.290 nan 0.000 0.508 358 L N -0.658 120.652 121.223 0.144 0.000 2.309 358 L HA 0.560 4.900 4.340 0.001 0.000 0.261 358 L C -2.107 174.842 176.870 0.133 0.000 1.021 358 L CA -2.719 52.201 54.840 0.133 0.000 0.823 358 L CB 2.011 44.165 42.059 0.158 0.000 1.366 358 L HN -0.127 nan 8.230 nan 0.000 0.423 359 P HA -0.007 nan 4.420 nan 0.000 0.263 359 P C -1.343 176.034 177.300 0.129 0.000 1.247 359 P CA 0.090 63.248 63.100 0.097 0.000 0.876 359 P CB -0.313 31.418 31.700 0.052 0.000 0.928 360 Y N 3.803 124.128 120.300 0.041 0.000 2.393 360 Y HA 0.294 4.844 4.550 0.001 0.000 0.338 360 Y C -0.240 175.676 175.900 0.028 0.000 1.029 360 Y CA -0.065 58.059 58.100 0.040 0.000 1.239 360 Y CB 0.422 38.900 38.460 0.030 0.000 1.170 360 Y HN 0.181 nan 8.280 nan 0.000 0.515 361 T N 9.551 123.757 114.554 -0.581 0.000 2.770 361 T HA 0.310 4.660 4.350 0.001 0.000 0.283 361 T C -2.770 171.509 174.700 -0.701 0.000 0.988 361 T CA -1.644 60.126 62.100 -0.551 0.000 0.957 361 T CB 1.282 70.025 68.868 -0.209 0.000 0.930 361 T HN 0.469 nan 8.240 nan 0.000 0.443 362 P HA 0.010 nan 4.420 nan 0.000 0.258 362 P C -1.494 175.723 177.300 -0.138 0.000 1.172 362 P CA -1.044 61.858 63.100 -0.330 0.000 0.762 362 P CB 0.291 31.888 31.700 -0.170 0.000 0.764 363 P HA -0.276 nan 4.420 nan 0.000 0.215 363 P C 1.371 178.661 177.300 -0.017 0.000 1.163 363 P CA 1.798 64.895 63.100 -0.004 0.000 0.894 363 P CB 0.119 31.834 31.700 0.024 0.000 0.791 364 E N -0.038 120.152 120.200 -0.016 0.000 2.130 364 E HA -0.242 4.108 4.350 0.001 0.000 0.196 364 E C 2.276 178.868 176.600 -0.013 0.000 0.998 364 E CA 1.227 57.617 56.400 -0.016 0.000 0.806 364 E CB -0.261 29.433 29.700 -0.010 0.000 0.738 364 E HN 0.300 nan 8.360 nan 0.000 0.459 365 E N -0.206 119.979 120.200 -0.024 0.000 2.006 365 E HA -0.202 4.149 4.350 0.001 0.000 0.192 365 E C 2.020 178.619 176.600 -0.001 0.000 0.993 365 E CA 1.023 57.409 56.400 -0.024 0.000 0.808 365 E CB -0.253 29.414 29.700 -0.055 0.000 0.764 365 E HN 0.326 nan 8.360 nan 0.000 0.449 366 A N 0.727 123.548 122.820 0.002 0.000 2.032 366 A HA -0.187 4.133 4.320 0.001 0.000 0.221 366 A C 2.056 179.751 177.584 0.186 0.000 1.165 366 A CA 1.105 53.181 52.037 0.066 0.000 0.645 366 A CB -0.485 18.559 19.000 0.072 0.000 0.807 366 A HN 0.333 nan 8.150 nan 0.000 0.453 367 L N -0.860 120.429 121.223 0.110 0.000 2.156 367 L HA 0.042 4.383 4.340 0.001 0.000 0.208 367 L C 1.610 178.531 176.870 0.085 0.000 1.095 367 L CA 1.354 56.237 54.840 0.072 0.000 0.770 367 L CB -0.338 41.684 42.059 -0.061 0.000 0.914 367 L HN 0.294 nan 8.230 nan 0.000 0.439 368 R N -0.524 120.006 120.500 0.049 0.000 3.782 368 R HA 0.487 4.828 4.340 0.001 0.000 0.291 368 R C -0.093 176.225 176.300 0.029 0.000 1.539 368 R CA 0.234 56.353 56.100 0.032 0.000 1.345 368 R CB -0.055 30.252 30.300 0.012 0.000 1.408 368 R HN 0.293 nan 8.270 nan 0.000 0.654 369 G N 0.000 108.827 108.800 0.045 0.000 5.446 369 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 369 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 369 G CA 0.000 45.110 45.100 0.017 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925