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 2pm6_1_D DATA FIRST_RESID 2 DATA SEQUENCE VVIANAHNEL IHDAVLDYYG KRLATCSSDK TIKIFEVEGE THKLIDTLTG DATA SEQUENCE HEGPVWRVDW AHPKFGTILA SCSYDGKVLI WKEENGRWSQ IAVHAVHSAS DATA SEQUENCE VNSVQWAPHE YGPLLLVASS DGKVSVVEFK ENGTTSPIII DAHAIGVNSA DATA SEQUENCE SWAPATIXXX XXXXGTKESR KFVTGGADNL VKIWKYNSDA QTYVLESTLE DATA SEQUENCE GHSDWVRDVA WSPTVLLRSY LASVSQDRTC IIWTQDNEQG PWKKTLLKEE DATA SEQUENCE KFPDVLWRAS WSLSGNVLAL SGGDNKVTLW KENLEGKWEP AGEVH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.063 176.094 -0.051 0.000 1.182 2 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 2 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 3 V N 4.486 124.363 119.914 -0.063 0.000 2.680 3 V HA 0.664 4.784 4.120 0.000 0.000 0.309 3 V C -0.955 175.025 176.094 -0.190 0.000 1.052 3 V CA -0.590 61.646 62.300 -0.106 0.000 0.908 3 V CB 2.049 33.830 31.823 -0.070 0.000 1.001 3 V HN 0.705 nan 8.190 nan 0.000 0.431 4 I N 3.678 124.076 120.570 -0.287 0.000 2.464 4 I HA 0.596 4.766 4.170 0.000 0.000 0.277 4 I C 0.527 176.481 176.117 -0.271 0.000 1.040 4 I CA -0.019 60.980 61.300 -0.501 0.000 1.153 4 I CB 1.355 38.899 38.000 -0.760 0.000 1.274 4 I HN 0.692 nan 8.210 nan 0.000 0.469 5 A N 4.249 126.987 122.820 -0.137 0.000 2.332 5 A HA 0.447 4.767 4.320 0.000 0.000 0.258 5 A C 0.797 178.378 177.584 -0.006 0.000 1.087 5 A CA -0.305 51.700 52.037 -0.055 0.000 0.802 5 A CB 0.100 19.090 19.000 -0.016 0.000 1.042 5 A HN 0.748 nan 8.150 nan 0.000 0.489 6 N N -0.669 118.036 118.700 0.008 0.000 2.686 6 N HA -0.234 4.506 4.740 0.000 0.000 0.261 6 N C 1.050 176.615 175.510 0.092 0.000 1.001 6 N CA 0.846 53.922 53.050 0.044 0.000 0.764 6 N CB -0.896 37.618 38.487 0.045 0.000 0.898 6 N HN 0.895 nan 8.380 nan 0.000 0.544 7 A N 0.099 122.984 122.820 0.108 0.000 1.930 7 A HA -0.084 4.236 4.320 0.000 0.000 0.217 7 A C 0.810 178.521 177.584 0.211 0.000 1.175 7 A CA 1.227 53.410 52.037 0.242 0.000 0.627 7 A CB 0.096 19.224 19.000 0.213 0.000 0.815 7 A HN 0.669 nan 8.150 nan 0.000 0.443 8 H N -3.597 115.490 119.070 0.029 0.000 2.941 8 H HA 0.273 4.829 4.556 0.000 0.000 0.344 8 H C -0.047 175.272 175.328 -0.016 0.000 1.235 8 H CA -0.879 55.170 56.048 0.002 0.000 1.149 8 H CB 1.115 30.855 29.762 -0.036 0.000 1.885 8 H HN 0.151 nan 8.280 nan 0.000 0.558 9 N N 0.206 118.974 118.700 0.113 0.000 2.402 9 N HA -0.034 4.706 4.740 0.000 0.000 0.174 9 N C 0.130 175.656 175.510 0.026 0.000 1.027 9 N CA 0.637 53.716 53.050 0.049 0.000 0.891 9 N CB 0.600 39.104 38.487 0.028 0.000 1.016 9 N HN 0.532 nan 8.380 nan 0.000 0.439 10 E N 0.930 121.145 120.200 0.026 0.000 2.345 10 E HA 0.088 4.438 4.350 0.000 0.000 0.259 10 E C -0.011 176.525 176.600 -0.107 0.000 1.117 10 E CA -0.778 55.602 56.400 -0.033 0.000 0.913 10 E CB 1.205 30.881 29.700 -0.040 0.000 1.057 10 E HN -0.016 nan 8.360 nan 0.000 0.432 11 L N 1.521 122.650 121.223 -0.156 0.000 2.485 11 L HA 0.118 4.458 4.340 0.000 0.000 0.275 11 L C -0.240 176.334 176.870 -0.494 0.000 1.207 11 L CA 0.469 55.168 54.840 -0.235 0.000 0.855 11 L CB 0.086 42.056 42.059 -0.147 0.000 1.114 11 L HN 0.355 nan 8.230 nan 0.000 0.485 12 I N 5.419 125.747 120.570 -0.404 0.000 2.472 12 I HA 0.166 4.336 4.170 0.000 0.000 0.290 12 I C 0.535 176.437 176.117 -0.359 0.000 1.016 12 I CA -0.450 60.571 61.300 -0.466 0.000 1.348 12 I CB 0.761 38.581 38.000 -0.301 0.000 1.417 12 I HN 0.662 nan 8.210 nan 0.000 0.521 13 H N 2.035 121.044 119.070 -0.101 0.000 2.855 13 H HA 0.314 4.870 4.556 0.000 0.000 0.259 13 H C -0.575 174.734 175.328 -0.032 0.000 0.972 13 H CA 0.093 56.119 56.048 -0.037 0.000 1.213 13 H CB 0.687 30.511 29.762 0.102 0.000 1.451 13 H HN 0.538 nan 8.280 nan 0.000 0.484 14 D N -0.400 120.038 120.400 0.062 0.000 2.803 14 D HA 0.533 5.173 4.640 0.000 0.000 0.218 14 D C -1.408 174.904 176.300 0.020 0.000 1.245 14 D CA -0.474 53.557 54.000 0.053 0.000 0.821 14 D CB 1.925 42.777 40.800 0.087 0.000 1.626 14 D HN 0.147 nan 8.370 nan 0.000 0.487 15 A N 1.949 124.795 122.820 0.042 0.000 2.476 15 A HA 0.628 4.948 4.320 0.000 0.000 0.280 15 A C -1.547 176.106 177.584 0.116 0.000 1.081 15 A CA -0.531 51.538 52.037 0.053 0.000 0.753 15 A CB 1.039 20.037 19.000 -0.003 0.000 1.248 15 A HN 0.324 nan 8.150 nan 0.000 0.424 16 V N 3.541 123.578 119.914 0.205 0.000 2.540 16 V HA 0.489 4.609 4.120 0.000 0.000 0.302 16 V C 0.166 176.512 176.094 0.420 0.000 1.035 16 V CA -0.589 61.894 62.300 0.305 0.000 0.873 16 V CB 1.581 33.627 31.823 0.372 0.000 0.992 16 V HN 0.851 nan 8.190 nan 0.000 0.428 17 L N 3.085 124.454 121.223 0.243 0.000 2.468 17 L HA 0.480 4.820 4.340 0.000 0.000 0.254 17 L C 0.282 177.103 176.870 -0.082 0.000 1.171 17 L CA -0.508 54.383 54.840 0.085 0.000 0.809 17 L CB 1.129 43.209 42.059 0.034 0.000 1.155 17 L HN 0.867 nan 8.230 nan 0.000 0.473 18 D N -1.322 118.829 120.400 -0.415 0.000 2.478 18 D HA -0.013 4.627 4.640 0.000 0.000 0.263 18 D C 0.755 176.928 176.300 -0.211 0.000 1.153 18 D CA -0.439 53.210 54.000 -0.584 0.000 1.038 18 D CB 0.217 40.456 40.800 -0.937 0.000 1.120 18 D HN 0.518 nan 8.370 nan 0.000 0.564 19 Y N -0.433 119.650 120.300 -0.362 0.000 2.228 19 Y HA -0.324 4.226 4.550 0.000 0.000 0.285 19 Y C 1.170 176.773 175.900 -0.495 0.000 1.178 19 Y CA 1.679 59.499 58.100 -0.467 0.000 1.202 19 Y CB -0.253 37.748 38.460 -0.764 0.000 0.974 19 Y HN 0.417 nan 8.280 nan 0.000 0.527 20 Y N -0.873 119.374 120.300 -0.088 0.000 2.500 20 Y HA 0.276 4.826 4.550 0.000 0.000 0.270 20 Y C 1.943 177.757 175.900 -0.143 0.000 1.134 20 Y CA 0.302 58.322 58.100 -0.133 0.000 1.293 20 Y CB -0.030 38.401 38.460 -0.048 0.000 1.063 20 Y HN 0.116 nan 8.280 nan 0.000 0.534 21 G N 0.741 109.526 108.800 -0.026 0.000 2.160 21 G HA2 -0.338 3.622 3.960 0.000 0.000 0.244 21 G HA3 -0.338 3.622 3.960 0.000 0.000 0.244 21 G C 0.876 175.775 174.900 -0.002 0.000 1.022 21 G CA 0.845 45.927 45.100 -0.029 0.000 0.741 21 G HN 0.451 nan 8.290 nan 0.000 0.508 22 K N -1.095 119.306 120.400 0.001 0.000 2.362 22 K HA 0.280 4.600 4.320 0.000 0.000 0.203 22 K C 1.258 177.852 176.600 -0.010 0.000 1.198 22 K CA -0.274 56.015 56.287 0.004 0.000 0.908 22 K CB 0.438 32.942 32.500 0.006 0.000 1.236 22 K HN 0.177 nan 8.250 nan 0.000 0.487 23 R N 1.612 122.053 120.500 -0.098 0.000 2.265 23 R HA 0.240 4.580 4.340 0.000 0.000 0.314 23 R C -1.342 174.948 176.300 -0.017 0.000 1.053 23 R CA -0.391 55.660 56.100 -0.082 0.000 0.931 23 R CB 0.820 30.966 30.300 -0.257 0.000 1.024 23 R HN 0.056 nan 8.270 nan 0.000 0.457 24 L N 3.796 125.162 121.223 0.240 0.000 2.296 24 L HA 0.731 5.071 4.340 0.000 0.000 0.286 24 L C -1.073 176.102 176.870 0.508 0.000 1.023 24 L CA -0.198 54.844 54.840 0.336 0.000 0.812 24 L CB 1.578 43.730 42.059 0.155 0.000 1.223 24 L HN 0.750 nan 8.230 nan 0.000 0.421 25 A N 3.121 126.274 122.820 0.555 0.000 2.340 25 A HA 0.914 5.234 4.320 0.000 0.000 0.331 25 A C -0.328 177.349 177.584 0.155 0.000 1.140 25 A CA 0.130 52.333 52.037 0.276 0.000 0.801 25 A CB 1.234 20.208 19.000 -0.043 0.000 1.234 25 A HN 0.900 nan 8.150 nan 0.000 0.469 26 T N -2.137 112.478 114.554 0.102 0.000 2.883 26 T HA 0.687 5.037 4.350 0.000 0.000 0.301 26 T C -0.506 174.198 174.700 0.007 0.000 1.158 26 T CA -0.265 61.875 62.100 0.067 0.000 1.007 26 T CB 0.726 69.691 68.868 0.161 0.000 1.186 26 T HN 1.941 nan 8.240 nan 0.000 0.499 27 C N 0.332 119.559 119.300 -0.121 0.000 2.985 27 C HA 0.994 5.454 4.460 0.000 0.000 0.314 27 C C -0.135 174.637 174.990 -0.364 0.000 1.215 27 C CA -0.361 58.561 59.018 -0.161 0.000 1.414 27 C CB 0.891 28.587 27.740 -0.073 0.000 1.842 27 C HN 1.463 nan 8.230 nan 0.000 0.477 28 S N 0.561 116.030 115.700 -0.386 0.000 2.720 28 S HA 0.609 5.079 4.470 0.000 0.000 0.287 28 S C 0.349 174.785 174.600 -0.273 0.000 1.168 28 S CA 0.043 57.935 58.200 -0.513 0.000 0.832 28 S CB 1.380 64.211 63.200 -0.614 0.000 1.166 28 S HN 0.976 nan 8.310 nan 0.000 0.493 29 S N 0.853 116.394 115.700 -0.265 0.000 2.603 29 S HA 0.004 4.474 4.470 0.000 0.000 0.229 29 S C 0.695 175.262 174.600 -0.054 0.000 0.972 29 S CA 1.048 59.213 58.200 -0.058 0.000 0.935 29 S CB -0.762 62.467 63.200 0.048 0.000 0.769 29 S HN 0.791 nan 8.310 nan 0.000 0.536 30 D N 0.839 121.215 120.400 -0.041 0.000 2.328 30 D HA 0.013 4.653 4.640 0.000 0.000 0.226 30 D C 0.347 176.656 176.300 0.014 0.000 1.066 30 D CA -0.014 53.992 54.000 0.010 0.000 0.861 30 D CB -0.468 40.368 40.800 0.061 0.000 0.912 30 D HN 0.212 nan 8.370 nan 0.000 0.521 31 K N -1.212 119.178 120.400 -0.015 0.000 3.281 31 K HA -0.169 4.151 4.320 0.000 0.000 0.295 31 K C -0.178 176.458 176.600 0.059 0.000 1.233 31 K CA 1.167 57.459 56.287 0.009 0.000 0.866 31 K CB -2.859 29.664 32.500 0.037 0.000 1.265 31 K HN 0.574 nan 8.250 nan 0.000 0.482 32 T N -2.385 112.198 114.554 0.048 0.000 2.901 32 T HA 0.786 5.136 4.350 0.000 0.000 0.293 32 T C -0.222 174.492 174.700 0.023 0.000 1.084 32 T CA -1.177 60.940 62.100 0.029 0.000 1.008 32 T CB 2.125 70.993 68.868 -0.001 0.000 1.170 32 T HN 0.053 nan 8.240 nan 0.000 0.509 33 I N 0.795 121.276 120.570 -0.147 0.000 2.797 33 I HA 0.600 4.770 4.170 0.000 0.000 0.307 33 I C -0.059 175.910 176.117 -0.246 0.000 1.033 33 I CA -1.083 60.083 61.300 -0.224 0.000 1.071 33 I CB 1.826 39.482 38.000 -0.573 0.000 1.255 33 I HN 0.776 nan 8.210 nan 0.000 0.445 34 K N 4.185 124.500 120.400 -0.142 0.000 2.535 34 K HA 0.542 4.862 4.320 0.000 0.000 0.250 34 K C -1.318 175.219 176.600 -0.105 0.000 0.948 34 K CA -0.733 55.445 56.287 -0.182 0.000 0.796 34 K CB 2.691 35.155 32.500 -0.059 0.000 1.216 34 K HN 0.289 nan 8.250 nan 0.000 0.432 35 I N 3.294 123.671 120.570 -0.321 0.000 2.428 35 I HA 0.429 4.599 4.170 0.000 0.000 0.296 35 I C -0.164 175.935 176.117 -0.031 0.000 0.985 35 I CA -0.417 60.804 61.300 -0.131 0.000 1.260 35 I CB 0.217 37.970 38.000 -0.413 0.000 1.389 35 I HN 0.479 nan 8.210 nan 0.000 0.484 36 F N 2.745 122.759 119.950 0.107 0.000 2.620 36 F HA 0.467 4.994 4.527 0.000 0.000 0.320 36 F C 0.194 176.082 175.800 0.147 0.000 1.069 36 F CA -0.760 57.316 58.000 0.126 0.000 0.953 36 F CB 1.648 40.729 39.000 0.135 0.000 1.322 36 F HN 0.334 nan 8.300 nan 0.000 0.479 37 E N 1.227 121.637 120.200 0.350 0.000 2.220 37 E HA 0.524 4.874 4.350 0.000 0.000 0.256 37 E C -1.535 175.197 176.600 0.221 0.000 0.881 37 E CA -0.488 56.044 56.400 0.220 0.000 0.766 37 E CB 2.317 32.104 29.700 0.146 0.000 1.187 37 E HN 0.252 nan 8.360 nan 0.000 0.419 38 V N 3.012 123.028 119.914 0.171 0.000 2.612 38 V HA 0.259 4.379 4.120 0.000 0.000 0.301 38 V C 0.377 176.524 176.094 0.089 0.000 1.046 38 V CA -0.249 62.139 62.300 0.147 0.000 0.946 38 V CB 1.808 33.687 31.823 0.094 0.000 1.003 38 V HN 0.715 nan 8.190 nan 0.000 0.459 39 E N 2.180 122.428 120.200 0.080 0.000 3.471 39 E HA 0.418 4.768 4.350 0.000 0.000 0.253 39 E C 1.110 177.733 176.600 0.038 0.000 1.036 39 E CA 0.742 57.171 56.400 0.047 0.000 0.924 39 E CB -0.040 29.684 29.700 0.040 0.000 3.088 39 E HN 0.592 nan 8.360 nan 0.000 0.570 40 G N 0.213 109.035 108.800 0.038 0.000 3.142 40 G HA2 0.050 4.010 3.960 0.000 0.000 0.178 40 G HA3 0.050 4.010 3.960 0.000 0.000 0.178 40 G C 0.332 175.255 174.900 0.039 0.000 1.941 40 G CA 0.093 45.211 45.100 0.030 0.000 0.902 40 G HN 0.289 nan 8.290 nan 0.000 0.517 41 E N 0.749 120.974 120.200 0.040 0.000 2.419 41 E HA 0.117 4.467 4.350 0.000 0.000 0.190 41 E C 0.224 176.874 176.600 0.083 0.000 1.040 41 E CA 0.018 56.447 56.400 0.048 0.000 0.900 41 E CB 0.351 30.072 29.700 0.034 0.000 1.054 41 E HN 0.392 nan 8.360 nan 0.000 0.462 42 T N -0.929 113.682 114.554 0.094 0.000 2.912 42 T HA 0.416 4.766 4.350 0.000 0.000 0.288 42 T C -0.272 174.540 174.700 0.187 0.000 1.030 42 T CA -0.867 61.307 62.100 0.123 0.000 1.020 42 T CB 2.216 71.116 68.868 0.054 0.000 1.056 42 T HN 0.160 nan 8.240 nan 0.000 0.480 43 H N 0.094 119.205 119.070 0.069 0.000 2.960 43 H HA 0.726 5.282 4.556 0.000 0.000 0.338 43 H C -1.593 173.817 175.328 0.136 0.000 1.261 43 H CA -1.037 55.081 56.048 0.118 0.000 1.136 43 H CB 1.913 31.762 29.762 0.146 0.000 1.875 43 H HN 0.928 nan 8.280 nan 0.000 0.550 44 K N 1.714 122.153 120.400 0.065 0.000 2.571 44 K HA 0.257 4.577 4.320 0.000 0.000 0.252 44 K C -1.743 174.867 176.600 0.017 0.000 0.956 44 K CA -0.806 55.446 56.287 -0.058 0.000 0.822 44 K CB 2.611 35.086 32.500 -0.041 0.000 1.286 44 K HN 0.397 nan 8.250 nan 0.000 0.439 45 L N 6.062 127.187 121.223 -0.162 0.000 2.410 45 L HA 0.156 4.497 4.340 0.000 0.000 0.273 45 L C 0.493 177.193 176.870 -0.283 0.000 1.144 45 L CA 0.120 54.650 54.840 -0.518 0.000 0.863 45 L CB 0.402 42.140 42.059 -0.534 0.000 1.140 45 L HN 0.774 nan 8.230 nan 0.000 0.463 46 I N 2.494 122.908 120.570 -0.261 0.000 2.512 46 I HA 0.240 4.410 4.170 0.000 0.000 0.247 46 I C 0.685 176.755 176.117 -0.078 0.000 1.094 46 I CA 0.669 61.929 61.300 -0.066 0.000 1.427 46 I CB -0.896 37.166 38.000 0.102 0.000 1.149 46 I HN 0.649 nan 8.210 nan 0.000 0.438 47 D N -1.102 119.182 120.400 -0.194 0.000 2.838 47 D HA 0.394 5.034 4.640 0.000 0.000 0.334 47 D C -1.265 174.849 176.300 -0.309 0.000 1.315 47 D CA -0.098 53.792 54.000 -0.184 0.000 0.917 47 D CB 2.075 42.837 40.800 -0.063 0.000 1.435 47 D HN -0.175 nan 8.370 nan 0.000 0.517 48 T N 0.949 115.349 114.554 -0.257 0.000 3.031 48 T HA 0.444 4.794 4.350 0.000 0.000 0.305 48 T C -0.741 173.803 174.700 -0.260 0.000 0.985 48 T CA -0.496 61.438 62.100 -0.276 0.000 1.008 48 T CB 0.552 69.294 68.868 -0.209 0.000 1.005 48 T HN 0.164 nan 8.240 nan 0.000 0.444 49 L N 3.338 124.310 121.223 -0.418 0.000 2.281 49 L HA 0.483 4.824 4.340 0.000 0.000 0.285 49 L C 0.689 177.414 176.870 -0.242 0.000 1.074 49 L CA -0.418 54.102 54.840 -0.533 0.000 0.817 49 L CB 0.651 41.791 42.059 -1.532 0.000 1.168 49 L HN 0.525 nan 8.230 nan 0.000 0.434 50 T N 1.507 116.090 114.554 0.049 0.000 2.945 50 T HA 0.709 5.059 4.350 0.000 0.000 0.286 50 T C 0.768 175.629 174.700 0.269 0.000 1.025 50 T CA 0.473 62.649 62.100 0.127 0.000 1.039 50 T CB 1.929 70.841 68.868 0.073 0.000 1.068 50 T HN 0.933 nan 8.240 nan 0.000 0.497 51 G N 0.626 109.522 108.800 0.160 0.000 3.465 51 G HA2 -0.123 3.837 3.960 0.000 0.000 0.196 51 G HA3 -0.123 3.837 3.960 0.000 0.000 0.196 51 G C -0.105 174.817 174.900 0.036 0.000 1.170 51 G CA -0.627 44.520 45.100 0.078 0.000 0.887 51 G HN 0.710 nan 8.290 nan 0.000 0.444 52 H N 1.978 121.132 119.070 0.140 0.000 3.034 52 H HA 0.245 4.801 4.556 0.000 0.000 0.324 52 H C 0.875 176.213 175.328 0.016 0.000 1.015 52 H CA 0.950 57.034 56.048 0.060 0.000 1.429 52 H CB 0.890 30.679 29.762 0.045 0.000 1.429 52 H HN 0.573 nan 8.280 nan 0.000 0.585 53 E N 1.815 122.095 120.200 0.133 0.000 2.437 53 E HA 0.218 4.568 4.350 0.000 0.000 0.189 53 E C 0.880 177.509 176.600 0.048 0.000 1.054 53 E CA -0.186 56.253 56.400 0.064 0.000 0.874 53 E CB 0.751 30.471 29.700 0.033 0.000 1.011 53 E HN 0.705 nan 8.360 nan 0.000 0.474 54 G N 1.110 109.927 108.800 0.028 0.000 2.606 54 G HA2 0.313 4.273 3.960 0.000 0.000 0.300 54 G HA3 0.313 4.273 3.960 0.000 0.000 0.300 54 G C -3.053 171.756 174.900 -0.151 0.000 1.360 54 G CA -1.331 43.775 45.100 0.009 0.000 0.783 54 G HN -0.246 nan 8.290 nan 0.000 0.484 55 P HA 0.247 nan 4.420 nan 0.000 0.265 55 P C -0.311 176.464 177.300 -0.875 0.000 1.187 55 P CA -0.120 62.636 63.100 -0.574 0.000 0.766 55 P CB 0.909 32.090 31.700 -0.865 0.000 0.820 56 V N 4.223 123.793 119.914 -0.574 0.000 2.350 56 V HA 0.166 4.286 4.120 0.000 0.000 0.276 56 V C 0.652 176.603 176.094 -0.239 0.000 1.028 56 V CA -0.041 61.950 62.300 -0.515 0.000 0.860 56 V CB 0.691 32.350 31.823 -0.273 0.000 0.990 56 V HN 0.745 nan 8.190 nan 0.000 0.453 57 W N 3.598 124.861 121.300 -0.061 0.000 2.480 57 W HA 0.188 4.848 4.660 0.000 0.000 0.299 57 W C 1.250 177.748 176.519 -0.036 0.000 1.187 57 W CA -0.268 57.030 57.345 -0.079 0.000 1.347 57 W CB 0.285 29.673 29.460 -0.120 0.000 1.121 57 W HN 0.404 nan 8.180 nan 0.000 0.533 58 R N -0.504 120.109 120.500 0.188 0.000 2.795 58 R HA 0.550 4.890 4.340 0.000 0.000 0.268 58 R C -1.198 175.145 176.300 0.072 0.000 1.041 58 R CA -0.781 55.391 56.100 0.119 0.000 0.927 58 R CB 2.187 32.553 30.300 0.110 0.000 1.235 58 R HN -0.226 nan 8.270 nan 0.000 0.463 59 V N -1.861 118.092 119.914 0.064 0.000 3.077 59 V HA 0.604 4.724 4.120 0.000 0.000 0.299 59 V C -1.625 174.511 176.094 0.070 0.000 1.276 59 V CA -0.897 61.424 62.300 0.035 0.000 0.993 59 V CB 2.340 34.129 31.823 -0.057 0.000 1.076 59 V HN 0.769 nan 8.190 nan 0.000 0.434 60 D N 1.969 122.433 120.400 0.107 0.000 2.879 60 D HA 0.547 5.187 4.640 0.000 0.000 0.236 60 D C -1.581 175.001 176.300 0.470 0.000 1.171 60 D CA -0.181 53.988 54.000 0.282 0.000 0.868 60 D CB 2.033 42.999 40.800 0.277 0.000 1.598 60 D HN 0.677 nan 8.370 nan 0.000 0.497 61 W N 3.065 124.657 121.300 0.487 0.000 2.335 61 W HA 0.617 5.277 4.660 0.000 0.000 0.306 61 W C 0.693 177.339 176.519 0.212 0.000 1.216 61 W CA -0.726 56.837 57.345 0.364 0.000 1.237 61 W CB 1.094 30.701 29.460 0.245 0.000 1.243 61 W HN 0.431 nan 8.180 nan 0.000 0.493 62 A N 3.546 126.353 122.820 -0.020 0.000 2.406 62 A HA 0.037 4.357 4.320 0.000 0.000 0.243 62 A C 0.256 177.849 177.584 0.014 0.000 1.082 62 A CA -0.299 51.390 52.037 -0.581 0.000 0.786 62 A CB 0.024 18.350 19.000 -1.124 0.000 1.029 62 A HN 0.686 nan 8.150 nan 0.000 0.495 63 H N 1.277 120.358 119.070 0.019 0.000 2.871 63 H HA 0.067 4.623 4.556 0.000 0.000 0.355 63 H C -1.748 173.407 175.328 -0.288 0.000 1.092 63 H CA -0.981 54.964 56.048 -0.170 0.000 1.420 63 H CB 0.897 30.494 29.762 -0.275 0.000 1.400 63 H HN 0.247 nan 8.280 nan 0.000 0.604 64 P HA -0.158 nan 4.420 nan 0.000 0.218 64 P C 1.228 178.404 177.300 -0.208 0.000 1.148 64 P CA 2.094 64.981 63.100 -0.355 0.000 0.822 64 P CB 0.018 31.376 31.700 -0.570 0.000 0.784 65 K N -0.546 119.725 120.400 -0.215 0.000 2.442 65 K HA -0.112 4.208 4.320 0.000 0.000 0.199 65 K C 0.830 177.195 176.600 -0.392 0.000 1.044 65 K CA 1.329 57.385 56.287 -0.385 0.000 0.941 65 K CB -0.961 31.159 32.500 -0.634 0.000 0.759 65 K HN 0.199 nan 8.250 nan 0.000 0.472 66 F N 0.844 120.760 119.950 -0.056 0.000 2.653 66 F HA 0.293 4.820 4.527 0.000 0.000 0.304 66 F C 1.299 177.040 175.800 -0.098 0.000 1.092 66 F CA -0.090 57.851 58.000 -0.098 0.000 1.279 66 F CB 1.044 39.944 39.000 -0.165 0.000 1.044 66 F HN 0.335 nan 8.300 nan 0.000 0.564 67 G N 0.481 109.310 108.800 0.047 0.000 2.508 67 G HA2 -0.201 3.759 3.960 0.000 0.000 0.220 67 G HA3 -0.201 3.759 3.960 0.000 0.000 0.220 67 G C -0.429 174.496 174.900 0.042 0.000 1.287 67 G CA -0.570 44.539 45.100 0.015 0.000 0.916 67 G HN -0.012 nan 8.290 nan 0.000 0.574 68 T N 1.193 115.761 114.554 0.024 0.000 3.042 68 T HA 0.612 4.962 4.350 0.000 0.000 0.356 68 T C -0.193 174.594 174.700 0.145 0.000 1.233 68 T CA 0.108 62.279 62.100 0.118 0.000 1.038 68 T CB 0.249 69.128 68.868 0.019 0.000 1.089 68 T HN 0.565 nan 8.240 nan 0.000 0.531 69 I N 3.058 123.773 120.570 0.242 0.000 2.603 69 I HA 0.684 4.854 4.170 0.000 0.000 0.300 69 I C -0.695 175.622 176.117 0.333 0.000 1.017 69 I CA -0.921 60.512 61.300 0.221 0.000 1.098 69 I CB 2.095 40.058 38.000 -0.061 0.000 1.279 69 I HN 0.374 nan 8.210 nan 0.000 0.437 70 L N 4.478 125.934 121.223 0.389 0.000 2.409 70 L HA 0.945 5.285 4.340 0.000 0.000 0.262 70 L C -1.174 176.018 176.870 0.537 0.000 0.992 70 L CA -0.221 54.756 54.840 0.228 0.000 0.817 70 L CB 1.942 43.816 42.059 -0.308 0.000 1.350 70 L HN 0.698 nan 8.230 nan 0.000 0.411 71 A N 2.106 125.235 122.820 0.514 0.000 2.355 71 A HA 0.931 5.251 4.320 0.000 0.000 0.324 71 A C -0.881 176.866 177.584 0.272 0.000 1.117 71 A CA 0.069 52.343 52.037 0.394 0.000 0.785 71 A CB 1.562 20.608 19.000 0.075 0.000 1.254 71 A HN 0.888 nan 8.150 nan 0.000 0.453 72 S N -0.486 115.421 115.700 0.346 0.000 2.618 72 S HA 0.795 5.265 4.470 0.000 0.000 0.277 72 S C -0.397 174.359 174.600 0.261 0.000 1.138 72 S CA -0.208 58.172 58.200 0.299 0.000 0.844 72 S CB 0.908 64.379 63.200 0.451 0.000 1.127 72 S HN 2.078 nan 8.310 nan 0.000 0.474 73 C N -0.003 119.339 119.300 0.071 0.000 2.994 73 C HA 1.008 5.468 4.460 0.000 0.000 0.304 73 C C -0.185 174.618 174.990 -0.310 0.000 1.273 73 C CA -0.286 58.718 59.018 -0.023 0.000 1.537 73 C CB 0.849 28.615 27.740 0.043 0.000 2.001 73 C HN 1.449 nan 8.230 nan 0.000 0.471 74 S N -0.421 115.061 115.700 -0.363 0.000 2.625 74 S HA 0.475 4.945 4.470 0.000 0.000 0.271 74 S C -0.107 174.278 174.600 -0.358 0.000 1.161 74 S CA -0.329 57.507 58.200 -0.607 0.000 0.820 74 S CB 0.879 63.569 63.200 -0.849 0.000 1.137 74 S HN 1.541 nan 8.310 nan 0.000 0.470 75 Y N 2.019 121.925 120.300 -0.657 0.000 2.465 75 Y HA -0.065 4.485 4.550 0.000 0.000 0.289 75 Y C 1.440 177.306 175.900 -0.058 0.000 1.150 75 Y CA 2.475 60.496 58.100 -0.132 0.000 1.293 75 Y CB -0.428 37.949 38.460 -0.139 0.000 0.977 75 Y HN 0.802 nan 8.280 nan 0.000 0.556 76 D N -1.487 118.757 120.400 -0.260 0.000 2.363 76 D HA 0.071 4.711 4.640 0.000 0.000 0.226 76 D C 1.891 178.092 176.300 -0.165 0.000 1.020 76 D CA 0.786 54.650 54.000 -0.227 0.000 0.892 76 D CB -0.779 39.985 40.800 -0.061 0.000 0.900 76 D HN 0.371 nan 8.370 nan 0.000 0.531 77 G N -0.111 108.609 108.800 -0.133 0.000 2.155 77 G HA2 -0.326 3.634 3.960 0.000 0.000 0.257 77 G HA3 -0.326 3.634 3.960 0.000 0.000 0.257 77 G C 0.143 175.031 174.900 -0.020 0.000 0.983 77 G CA 0.448 45.508 45.100 -0.066 0.000 0.676 77 G HN 0.502 nan 8.290 nan 0.000 0.528 78 K N -0.676 119.733 120.400 0.014 0.000 2.221 78 K HA 0.720 5.040 4.320 0.000 0.000 0.243 78 K C -0.441 176.240 176.600 0.134 0.000 0.968 78 K CA -0.908 55.404 56.287 0.042 0.000 0.846 78 K CB 2.775 35.308 32.500 0.055 0.000 1.141 78 K HN 0.018 nan 8.250 nan 0.000 0.434 79 V N 3.366 123.339 119.914 0.098 0.000 2.495 79 V HA 0.428 4.548 4.120 0.000 0.000 0.298 79 V C -0.740 175.426 176.094 0.120 0.000 1.031 79 V CA -0.854 61.547 62.300 0.167 0.000 0.871 79 V CB 1.347 33.271 31.823 0.169 0.000 0.988 79 V HN 0.537 nan 8.190 nan 0.000 0.432 80 L N 5.520 126.810 121.223 0.111 0.000 2.362 80 L HA 0.615 4.955 4.340 0.000 0.000 0.275 80 L C -0.931 175.809 176.870 -0.217 0.000 0.998 80 L CA -0.683 54.037 54.840 -0.199 0.000 0.820 80 L CB 2.051 43.788 42.059 -0.537 0.000 1.270 80 L HN 0.377 nan 8.230 nan 0.000 0.415 81 I N 1.421 121.819 120.570 -0.287 0.000 2.336 81 I HA 0.326 4.496 4.170 0.000 0.000 0.292 81 I C -0.630 175.296 176.117 -0.317 0.000 0.991 81 I CA -0.577 60.660 61.300 -0.104 0.000 1.227 81 I CB 0.981 38.960 38.000 -0.036 0.000 1.366 81 I HN 0.527 nan 8.210 nan 0.000 0.466 82 W N 5.518 126.911 121.300 0.155 0.000 2.719 82 W HA 0.727 5.387 4.660 0.000 0.000 0.352 82 W C 0.083 176.765 176.519 0.272 0.000 1.085 82 W CA -0.765 56.718 57.345 0.229 0.000 1.187 82 W CB 1.353 30.985 29.460 0.288 0.000 1.417 82 W HN 0.336 nan 8.180 nan 0.000 0.557 83 K N 0.951 121.613 120.400 0.438 0.000 2.508 83 K HA 0.302 4.622 4.320 0.000 0.000 0.260 83 K C -1.398 175.000 176.600 -0.337 0.000 0.949 83 K CA -0.675 55.642 56.287 0.051 0.000 0.834 83 K CB 2.219 34.705 32.500 -0.023 0.000 1.365 83 K HN 0.570 nan 8.250 nan 0.000 0.437 84 E N 3.113 122.853 120.200 -0.766 0.000 2.255 84 E HA 0.126 4.476 4.350 0.000 0.000 0.245 84 E C -1.508 174.811 176.600 -0.468 0.000 0.909 84 E CA -0.357 55.432 56.400 -1.018 0.000 0.747 84 E CB 1.357 29.993 29.700 -1.774 0.000 1.215 84 E HN 0.502 nan 8.360 nan 0.000 0.424 85 E N 3.850 123.876 120.200 -0.288 0.000 2.055 85 E HA 0.183 4.533 4.350 0.000 0.000 0.274 85 E C -1.062 175.457 176.600 -0.135 0.000 0.949 85 E CA -0.321 55.979 56.400 -0.167 0.000 0.775 85 E CB 0.300 29.936 29.700 -0.107 0.000 1.097 85 E HN 0.434 nan 8.360 nan 0.000 0.404 86 N N 3.707 122.335 118.700 -0.119 0.000 2.522 86 N HA -0.170 4.570 4.740 0.000 0.000 0.281 86 N C 0.522 175.985 175.510 -0.078 0.000 1.267 86 N CA 0.918 53.919 53.050 -0.081 0.000 0.675 86 N CB -1.086 37.368 38.487 -0.055 0.000 0.890 86 N HN 0.929 nan 8.380 nan 0.000 0.542 87 G N 0.619 109.369 108.800 -0.083 0.000 2.360 87 G HA2 -0.369 3.591 3.960 0.000 0.000 0.302 87 G HA3 -0.369 3.591 3.960 0.000 0.000 0.302 87 G C 0.218 175.109 174.900 -0.016 0.000 0.985 87 G CA 1.148 46.226 45.100 -0.037 0.000 0.767 87 G HN 0.680 nan 8.290 nan 0.000 0.513 88 R N -1.333 119.113 120.500 -0.090 0.000 2.439 88 R HA 0.411 4.751 4.340 0.000 0.000 0.310 88 R C -0.916 175.335 176.300 -0.083 0.000 0.955 88 R CA -0.749 55.342 56.100 -0.016 0.000 0.853 88 R CB 1.113 31.413 30.300 0.000 0.000 1.171 88 R HN 0.205 nan 8.270 nan 0.000 0.449 89 W N 1.577 122.917 121.300 0.067 0.000 2.376 89 W HA 0.364 5.024 4.660 0.000 0.000 0.322 89 W C 0.348 176.950 176.519 0.139 0.000 1.160 89 W CA 0.076 57.487 57.345 0.111 0.000 1.218 89 W CB 1.669 31.191 29.460 0.102 0.000 1.205 89 W HN 0.502 nan 8.180 nan 0.000 0.559 90 S N 1.252 117.202 115.700 0.418 0.000 2.533 90 S HA 0.270 4.740 4.470 0.000 0.000 0.271 90 S C -1.107 173.637 174.600 0.241 0.000 1.143 90 S CA -1.225 57.148 58.200 0.289 0.000 0.891 90 S CB 1.575 64.851 63.200 0.127 0.000 1.105 90 S HN 0.554 nan 8.310 nan 0.000 0.468 91 Q N 1.641 121.480 119.800 0.066 0.000 2.289 91 Q HA 0.312 4.652 4.340 0.000 0.000 0.273 91 Q C 0.533 176.426 176.000 -0.179 0.000 1.029 91 Q CA -0.054 55.565 55.803 -0.307 0.000 0.896 91 Q CB 0.305 28.755 28.738 -0.479 0.000 1.182 91 Q HN 0.861 nan 8.270 nan 0.000 0.385 92 I N 0.671 121.123 120.570 -0.197 0.000 4.081 92 I HA 0.653 4.823 4.170 0.000 0.000 0.333 92 I C -0.319 175.718 176.117 -0.134 0.000 1.413 92 I CA -0.287 60.934 61.300 -0.130 0.000 1.110 92 I CB 0.667 38.606 38.000 -0.102 0.000 1.082 92 I HN 0.468 nan 8.210 nan 0.000 0.402 93 A N 0.565 123.288 122.820 -0.161 0.000 2.592 93 A HA 0.564 4.884 4.320 0.000 0.000 0.300 93 A C -1.843 175.697 177.584 -0.073 0.000 0.994 93 A CA -0.262 51.739 52.037 -0.060 0.000 0.707 93 A CB 1.137 20.157 19.000 0.035 0.000 1.273 93 A HN 0.225 nan 8.150 nan 0.000 0.413 94 V N 2.253 122.163 119.914 -0.007 0.000 2.577 94 V HA 0.731 4.851 4.120 0.000 0.000 0.303 94 V C -1.245 174.908 176.094 0.098 0.000 1.042 94 V CA -0.389 61.906 62.300 -0.009 0.000 0.872 94 V CB 1.705 33.487 31.823 -0.068 0.000 0.998 94 V HN 1.405 nan 8.190 nan 0.000 0.423 95 H N 5.967 125.036 119.070 -0.002 0.000 2.673 95 H HA 0.777 5.333 4.556 0.000 0.000 0.293 95 H C -0.134 175.178 175.328 -0.026 0.000 1.065 95 H CA 0.063 56.101 56.048 -0.016 0.000 1.236 95 H CB 1.412 31.170 29.762 -0.007 0.000 1.389 95 H HN 0.829 nan 8.280 nan 0.000 0.481 96 A N 4.950 127.641 122.820 -0.215 0.000 3.105 96 A HA 0.376 4.696 4.320 0.000 0.000 0.336 96 A C 0.347 177.768 177.584 -0.271 0.000 1.042 96 A CA -0.036 51.861 52.037 -0.232 0.000 0.851 96 A CB -0.437 18.499 19.000 -0.107 0.000 1.068 96 A HN 0.657 nan 8.150 nan 0.000 0.477 97 V N -2.251 117.371 119.914 -0.486 0.000 3.319 97 V HA 0.375 4.495 4.120 0.000 0.000 0.317 97 V C 0.057 175.855 176.094 -0.493 0.000 1.411 97 V CA -0.033 62.012 62.300 -0.426 0.000 1.112 97 V CB -0.950 30.627 31.823 -0.410 0.000 1.031 97 V HN 0.598 nan 8.190 nan 0.000 0.448 98 H N 1.171 120.135 119.070 -0.177 0.000 2.499 98 H HA 0.540 5.096 4.556 0.000 0.000 0.340 98 H C 0.770 176.035 175.328 -0.105 0.000 1.148 98 H CA 0.354 56.325 56.048 -0.130 0.000 1.215 98 H CB 2.274 31.954 29.762 -0.135 0.000 1.529 98 H HN 0.409 nan 8.280 nan 0.000 0.510 99 S N 0.265 116.001 115.700 0.060 0.000 2.597 99 S HA 0.536 5.006 4.470 0.000 0.000 0.224 99 S C 0.648 175.235 174.600 -0.021 0.000 0.955 99 S CA 0.037 58.237 58.200 -0.001 0.000 0.933 99 S CB 0.297 63.496 63.200 -0.003 0.000 0.788 99 S HN 0.726 nan 8.310 nan 0.000 0.488 100 A N 0.907 123.713 122.820 -0.023 0.000 2.524 100 A HA 0.774 5.094 4.320 0.000 0.000 0.303 100 A C -0.258 177.282 177.584 -0.072 0.000 1.195 100 A CA -0.432 51.569 52.037 -0.060 0.000 0.651 100 A CB 0.169 19.144 19.000 -0.042 0.000 1.323 100 A HN 0.313 nan 8.150 nan 0.000 0.479 101 S N -0.746 114.927 115.700 -0.045 0.000 2.563 101 S HA 0.380 4.850 4.470 0.000 0.000 0.284 101 S C -0.250 174.351 174.600 0.002 0.000 1.331 101 S CA 0.040 58.266 58.200 0.043 0.000 1.047 101 S CB -0.062 63.316 63.200 0.298 0.000 0.859 101 S HN 1.245 nan 8.310 nan 0.000 0.514 102 V N 5.640 125.586 119.914 0.053 0.000 2.384 102 V HA 0.384 4.504 4.120 0.000 0.000 0.287 102 V C 0.361 176.537 176.094 0.136 0.000 1.020 102 V CA -0.754 61.538 62.300 -0.014 0.000 0.850 102 V CB 1.572 33.389 31.823 -0.011 0.000 0.987 102 V HN 0.944 nan 8.190 nan 0.000 0.436 103 N N 2.243 120.963 118.700 0.035 0.000 2.220 103 N HA 0.088 4.828 4.740 0.000 0.000 0.195 103 N C 0.330 175.858 175.510 0.030 0.000 1.123 103 N CA 0.243 53.322 53.050 0.047 0.000 0.874 103 N CB 1.051 39.465 38.487 -0.122 0.000 0.995 103 N HN 0.736 nan 8.380 nan 0.000 0.498 104 S N -0.321 115.376 115.700 -0.006 0.000 2.537 104 S HA 0.666 5.136 4.470 0.000 0.000 0.270 104 S C -0.793 173.785 174.600 -0.036 0.000 1.142 104 S CA -0.818 57.376 58.200 -0.009 0.000 0.870 104 S CB 2.053 65.235 63.200 -0.029 0.000 1.112 104 S HN -0.034 nan 8.310 nan 0.000 0.466 105 V N -0.842 119.057 119.914 -0.025 0.000 2.733 105 V HA 0.832 4.952 4.120 0.000 0.000 0.306 105 V C -1.066 174.990 176.094 -0.064 0.000 1.084 105 V CA -0.483 61.772 62.300 -0.076 0.000 0.905 105 V CB 1.216 32.992 31.823 -0.078 0.000 1.010 105 V HN 1.163 nan 8.190 nan 0.000 0.424 106 Q N 3.089 122.847 119.800 -0.070 0.000 2.284 106 Q HA 0.463 4.803 4.340 0.000 0.000 0.269 106 Q C -1.864 174.243 176.000 0.178 0.000 1.026 106 Q CA -0.542 55.318 55.803 0.095 0.000 0.831 106 Q CB 2.335 31.211 28.738 0.231 0.000 1.322 106 Q HN 0.866 nan 8.270 nan 0.000 0.419 107 W N 2.048 123.525 121.300 0.295 0.000 2.216 107 W HA 0.482 5.142 4.660 0.000 0.000 0.326 107 W C 0.655 177.170 176.519 -0.007 0.000 1.319 107 W CA -0.296 57.163 57.345 0.190 0.000 1.213 107 W CB 0.800 30.378 29.460 0.197 0.000 1.171 107 W HN 0.666 nan 8.180 nan 0.000 0.557 108 A N 4.756 127.455 122.820 -0.201 0.000 2.296 108 A HA 0.484 4.804 4.320 0.000 0.000 0.264 108 A C -2.222 175.015 177.584 -0.579 0.000 1.097 108 A CA -1.349 49.972 52.037 -1.192 0.000 0.811 108 A CB -0.534 17.422 19.000 -1.740 0.000 1.072 108 A HN 0.432 nan 8.150 nan 0.000 0.495 109 P HA -0.032 nan 4.420 nan 0.000 0.265 109 P C 0.691 177.734 177.300 -0.429 0.000 1.187 109 P CA 0.429 63.206 63.100 -0.538 0.000 0.766 109 P CB 0.197 31.383 31.700 -0.856 0.000 0.820 110 H N 2.852 121.813 119.070 -0.182 0.000 2.387 110 H HA -0.189 4.367 4.556 0.000 0.000 0.299 110 H C 0.816 176.103 175.328 -0.069 0.000 1.099 110 H CA 1.739 57.719 56.048 -0.113 0.000 1.315 110 H CB -0.670 28.776 29.762 -0.528 0.000 1.380 110 H HN 0.372 nan 8.280 nan 0.000 0.513 111 E N 1.106 121.007 120.200 -0.498 0.000 2.187 111 E HA -0.190 4.160 4.350 0.000 0.000 0.199 111 E C 1.881 178.565 176.600 0.139 0.000 1.004 111 E CA 1.561 57.857 56.400 -0.174 0.000 0.813 111 E CB -0.548 29.059 29.700 -0.155 0.000 0.736 111 E HN 0.762 nan 8.360 nan 0.000 0.468 112 Y N -0.221 120.021 120.300 -0.098 0.000 2.583 112 Y HA 0.138 4.688 4.550 0.000 0.000 0.293 112 Y C 1.347 177.230 175.900 -0.028 0.000 1.157 112 Y CA -0.397 57.651 58.100 -0.087 0.000 1.315 112 Y CB 0.116 38.461 38.460 -0.191 0.000 1.021 112 Y HN 0.109 nan 8.280 nan 0.000 0.536 113 G N 1.489 110.423 108.800 0.223 0.000 2.710 113 G HA2 -0.212 3.748 3.960 0.000 0.000 0.668 113 G HA3 -0.212 3.748 3.960 0.000 0.000 0.668 113 G C -2.695 172.162 174.900 -0.072 0.000 1.320 113 G CA -0.894 44.314 45.100 0.181 0.000 0.860 113 G HN 0.006 nan 8.290 nan 0.000 0.538 114 P HA 0.271 nan 4.420 nan 0.000 0.238 114 P C -0.295 177.143 177.300 0.229 0.000 1.729 114 P CA 0.037 62.875 63.100 -0.437 0.000 1.055 114 P CB 0.091 31.444 31.700 -0.578 0.000 1.980 115 L N 3.157 124.494 121.223 0.189 0.000 2.275 115 L HA 0.404 4.744 4.340 0.000 0.000 0.288 115 L C -0.485 176.506 176.870 0.202 0.000 1.046 115 L CA -0.884 54.037 54.840 0.135 0.000 0.805 115 L CB 0.983 43.056 42.059 0.023 0.000 1.193 115 L HN 0.056 nan 8.230 nan 0.000 0.426 116 L N 5.241 126.504 121.223 0.067 0.000 2.307 116 L HA 0.545 4.885 4.340 0.000 0.000 0.284 116 L C -1.052 175.841 176.870 0.039 0.000 1.023 116 L CA -0.391 54.391 54.840 -0.096 0.000 0.810 116 L CB 1.629 43.397 42.059 -0.485 0.000 1.231 116 L HN 0.608 nan 8.230 nan 0.000 0.423 117 L N 6.123 127.406 121.223 0.100 0.000 2.264 117 L HA 0.629 4.969 4.340 0.000 0.000 0.289 117 L C -1.027 175.687 176.870 -0.261 0.000 1.044 117 L CA -0.017 54.667 54.840 -0.260 0.000 0.807 117 L CB 1.408 43.036 42.059 -0.718 0.000 1.192 117 L HN 0.403 nan 8.230 nan 0.000 0.425 118 V N 4.883 124.646 119.914 -0.251 0.000 2.487 118 V HA 0.826 4.946 4.120 0.000 0.000 0.298 118 V C -0.067 175.913 176.094 -0.191 0.000 1.028 118 V CA -0.525 61.697 62.300 -0.130 0.000 0.860 118 V CB 1.429 33.299 31.823 0.078 0.000 0.991 118 V HN 0.932 nan 8.190 nan 0.000 0.427 119 A N 3.347 126.046 122.820 -0.200 0.000 2.304 119 A HA 0.851 5.171 4.320 0.000 0.000 0.314 119 A C -0.213 177.202 177.584 -0.282 0.000 1.187 119 A CA -0.391 51.510 52.037 -0.226 0.000 0.810 119 A CB 1.589 20.494 19.000 -0.157 0.000 1.183 119 A HN 0.800 nan 8.150 nan 0.000 0.487 120 S N 1.092 116.549 115.700 -0.404 0.000 2.638 120 S HA 0.509 4.979 4.470 0.000 0.000 0.302 120 S C 0.863 175.317 174.600 -0.244 0.000 1.096 120 S CA -0.161 57.785 58.200 -0.423 0.000 0.953 120 S CB 1.707 64.365 63.200 -0.904 0.000 1.107 120 S HN 0.629 nan 8.310 nan 0.000 0.503 121 S N 1.367 116.960 115.700 -0.177 0.000 2.607 121 S HA -0.023 4.448 4.470 0.000 0.000 0.224 121 S C 0.784 175.315 174.600 -0.114 0.000 0.969 121 S CA 0.826 58.940 58.200 -0.143 0.000 0.927 121 S CB -0.458 62.679 63.200 -0.105 0.000 0.772 121 S HN 0.824 nan 8.310 nan 0.000 0.533 122 D N 0.394 120.726 120.400 -0.112 0.000 2.355 122 D HA 0.183 4.823 4.640 0.000 0.000 0.218 122 D C 1.348 177.623 176.300 -0.042 0.000 1.004 122 D CA 0.748 54.716 54.000 -0.054 0.000 0.880 122 D CB -0.560 40.239 40.800 -0.002 0.000 0.911 122 D HN 0.318 nan 8.370 nan 0.000 0.528 123 G N -0.466 108.297 108.800 -0.062 0.000 2.175 123 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 123 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 123 G C 0.236 175.118 174.900 -0.029 0.000 0.982 123 G CA 0.155 45.244 45.100 -0.018 0.000 0.641 123 G HN 0.473 nan 8.290 nan 0.000 0.527 124 K N -0.595 119.774 120.400 -0.052 0.000 2.211 124 K HA 0.800 5.120 4.320 0.000 0.000 0.237 124 K C -0.503 176.043 176.600 -0.091 0.000 1.002 124 K CA -0.810 55.456 56.287 -0.036 0.000 0.885 124 K CB 2.581 35.137 32.500 0.093 0.000 1.136 124 K HN 0.071 nan 8.250 nan 0.000 0.448 125 V N 1.089 120.951 119.914 -0.087 0.000 2.760 125 V HA 0.331 4.451 4.120 0.000 0.000 0.309 125 V C -1.068 174.986 176.094 -0.066 0.000 1.077 125 V CA -0.782 61.426 62.300 -0.152 0.000 0.910 125 V CB 2.020 33.648 31.823 -0.325 0.000 1.008 125 V HN 0.970 nan 8.190 nan 0.000 0.424 126 S N 2.979 118.673 115.700 -0.010 0.000 2.526 126 S HA 0.865 5.335 4.470 0.000 0.000 0.293 126 S C -1.062 173.483 174.600 -0.092 0.000 1.092 126 S CA -0.798 57.412 58.200 0.017 0.000 0.980 126 S CB 1.994 65.298 63.200 0.174 0.000 1.048 126 S HN 0.459 nan 8.310 nan 0.000 0.483 127 V N 2.520 122.384 119.914 -0.084 0.000 2.409 127 V HA 0.620 4.740 4.120 0.000 0.000 0.291 127 V C -0.720 175.299 176.094 -0.125 0.000 1.020 127 V CA -0.562 61.692 62.300 -0.076 0.000 0.848 127 V CB 1.218 33.075 31.823 0.057 0.000 0.990 127 V HN 0.869 nan 8.190 nan 0.000 0.430 128 V N 3.824 123.598 119.914 -0.232 0.000 2.638 128 V HA 0.584 4.704 4.120 0.000 0.000 0.306 128 V C -0.149 175.629 176.094 -0.527 0.000 1.052 128 V CA -0.592 61.429 62.300 -0.465 0.000 0.885 128 V CB 1.897 33.213 31.823 -0.846 0.000 0.999 128 V HN 0.925 nan 8.190 nan 0.000 0.424 129 E N 2.733 122.595 120.200 -0.564 0.000 2.568 129 E HA 0.698 5.048 4.350 0.000 0.000 0.242 129 E C -1.757 174.269 176.600 -0.956 0.000 0.945 129 E CA -0.844 55.235 56.400 -0.536 0.000 0.918 129 E CB 2.046 31.630 29.700 -0.194 0.000 1.386 129 E HN 0.511 nan 8.360 nan 0.000 0.426 130 F N 1.091 121.023 119.950 -0.030 0.000 2.716 130 F HA 0.359 4.886 4.527 0.000 0.000 0.354 130 F C 0.123 175.905 175.800 -0.031 0.000 1.168 130 F CA -0.934 57.048 58.000 -0.030 0.000 1.045 130 F CB 1.332 40.320 39.000 -0.019 0.000 1.311 130 F HN 0.222 nan 8.300 nan 0.000 0.477 131 K N 1.575 122.017 120.400 0.069 0.000 2.370 131 K HA -0.073 4.247 4.320 0.000 0.000 0.263 131 K C 1.046 177.683 176.600 0.061 0.000 0.983 131 K CA -0.102 56.211 56.287 0.043 0.000 0.873 131 K CB 0.560 33.072 32.500 0.020 0.000 0.979 131 K HN 0.513 nan 8.250 nan 0.000 0.529 132 E N 1.598 121.821 120.200 0.039 0.000 2.033 132 E HA -0.266 4.084 4.350 0.000 0.000 0.199 132 E C 1.641 178.262 176.600 0.035 0.000 1.011 132 E CA 2.403 58.824 56.400 0.035 0.000 0.815 132 E CB -0.816 28.898 29.700 0.023 0.000 0.755 132 E HN 0.697 nan 8.360 nan 0.000 0.451 133 N N -0.438 118.281 118.700 0.030 0.000 2.069 133 N HA -0.132 4.608 4.740 0.000 0.000 0.191 133 N C 1.495 177.026 175.510 0.035 0.000 1.031 133 N CA 2.452 55.518 53.050 0.026 0.000 0.852 133 N CB -0.391 38.108 38.487 0.020 0.000 1.018 133 N HN 0.310 nan 8.380 nan 0.000 0.423 134 G N -1.802 107.035 108.800 0.061 0.000 3.505 134 G HA2 -0.169 3.791 3.960 0.000 0.000 0.210 134 G HA3 -0.169 3.791 3.960 0.000 0.000 0.210 134 G C 0.523 175.512 174.900 0.148 0.000 1.047 134 G CA 0.195 45.348 45.100 0.088 0.000 0.884 134 G HN 0.708 nan 8.290 nan 0.000 0.434 135 T N 0.278 114.887 114.554 0.091 0.000 3.193 135 T HA 0.495 4.845 4.350 0.000 0.000 0.407 135 T C 0.647 175.378 174.700 0.052 0.000 1.146 135 T CA 1.505 63.652 62.100 0.077 0.000 1.085 135 T CB 0.516 69.403 68.868 0.031 0.000 1.424 135 T HN 1.607 nan 8.240 nan 0.000 0.521 136 T N -3.225 111.315 114.554 -0.024 0.000 2.853 136 T HA 0.568 4.918 4.350 0.000 0.000 0.311 136 T C -0.730 173.906 174.700 -0.106 0.000 1.307 136 T CA -0.699 61.324 62.100 -0.129 0.000 1.019 136 T CB 1.713 70.423 68.868 -0.264 0.000 1.264 136 T HN 0.836 nan 8.240 nan 0.000 0.497 137 S N 2.680 118.302 115.700 -0.131 0.000 2.158 137 S HA 0.479 4.950 4.470 0.000 0.000 0.160 137 S C -2.265 172.275 174.600 -0.100 0.000 1.693 137 S CA -0.952 57.196 58.200 -0.086 0.000 1.251 137 S CB -0.176 62.991 63.200 -0.055 0.000 1.153 137 S HN 0.815 nan 8.310 nan 0.000 0.439 138 P HA 0.360 nan 4.420 nan 0.000 0.272 138 P C -0.686 176.597 177.300 -0.029 0.000 1.240 138 P CA -0.443 62.594 63.100 -0.105 0.000 0.791 138 P CB 0.757 32.399 31.700 -0.097 0.000 0.978 139 I N 1.488 122.058 120.570 0.000 0.000 2.406 139 I HA 0.305 4.475 4.170 0.000 0.000 0.290 139 I C -0.187 175.949 176.117 0.032 0.000 0.999 139 I CA -0.860 60.474 61.300 0.058 0.000 1.124 139 I CB 1.402 39.500 38.000 0.162 0.000 1.289 139 I HN 0.108 nan 8.210 nan 0.000 0.441 140 I N 7.781 128.362 120.570 0.018 0.000 2.465 140 I HA 0.524 4.694 4.170 0.000 0.000 0.291 140 I C -0.276 175.831 176.117 -0.017 0.000 1.014 140 I CA -0.718 60.578 61.300 -0.008 0.000 1.093 140 I CB 1.613 39.595 38.000 -0.029 0.000 1.267 140 I HN 0.452 nan 8.210 nan 0.000 0.431 141 I N 1.285 121.817 120.570 -0.063 0.000 2.686 141 I HA 0.567 4.737 4.170 0.000 0.000 0.295 141 I C -0.968 175.068 176.117 -0.134 0.000 1.114 141 I CA -0.699 60.535 61.300 -0.109 0.000 1.038 141 I CB 2.717 40.583 38.000 -0.223 0.000 1.238 141 I HN 0.247 nan 8.210 nan 0.000 0.420 142 D N 5.207 125.562 120.400 -0.075 0.000 2.339 142 D HA 0.350 4.990 4.640 0.000 0.000 0.256 142 D C 0.626 176.881 176.300 -0.075 0.000 1.214 142 D CA 0.074 54.046 54.000 -0.045 0.000 0.877 142 D CB 2.086 42.890 40.800 0.006 0.000 1.111 142 D HN 0.781 nan 8.370 nan 0.000 0.478 143 A N 3.228 125.972 122.820 -0.127 0.000 2.192 143 A HA 0.078 4.398 4.320 0.000 0.000 0.208 143 A C 0.358 177.789 177.584 -0.254 0.000 1.220 143 A CA 0.467 52.413 52.037 -0.152 0.000 0.900 143 A CB 0.403 19.157 19.000 -0.409 0.000 0.937 143 A HN 0.553 nan 8.150 nan 0.000 0.487 144 H N -1.677 117.456 119.070 0.105 0.000 3.079 144 H HA 0.544 5.100 4.556 0.000 0.000 0.356 144 H C -0.358 174.977 175.328 0.013 0.000 1.221 144 H CA -0.535 55.551 56.048 0.064 0.000 1.185 144 H CB 1.413 31.190 29.762 0.026 0.000 1.882 144 H HN 0.276 nan 8.280 nan 0.000 0.543 145 A N 2.159 125.072 122.820 0.156 0.000 2.313 145 A HA 0.497 4.817 4.320 0.000 0.000 0.261 145 A C 1.160 178.750 177.584 0.012 0.000 1.090 145 A CA 0.235 52.312 52.037 0.066 0.000 0.807 145 A CB 0.069 19.104 19.000 0.058 0.000 1.055 145 A HN 0.707 nan 8.150 nan 0.000 0.492 146 I N -1.508 119.046 120.570 -0.027 0.000 4.381 146 I HA -0.308 3.862 4.170 0.000 0.000 0.070 146 I C 0.833 176.852 176.117 -0.163 0.000 0.586 146 I CA 2.201 63.440 61.300 -0.102 0.000 1.055 146 I CB -2.141 35.762 38.000 -0.161 0.000 0.943 146 I HN 1.871 nan 8.210 nan 0.000 0.171 147 G N 0.244 108.948 108.800 -0.159 0.000 2.340 147 G HA2 0.561 4.521 3.960 0.000 0.000 0.298 147 G HA3 0.561 4.521 3.960 0.000 0.000 0.298 147 G C -1.601 173.214 174.900 -0.142 0.000 1.498 147 G CA -0.045 44.950 45.100 -0.175 0.000 0.847 147 G HN 0.371 nan 8.290 nan 0.000 0.594 148 V N 0.128 119.976 119.914 -0.110 0.000 2.604 148 V HA 0.478 4.598 4.120 0.000 0.000 0.305 148 V C 0.342 176.363 176.094 -0.121 0.000 1.043 148 V CA -0.697 61.575 62.300 -0.047 0.000 0.888 148 V CB 1.848 33.686 31.823 0.024 0.000 0.995 148 V HN 0.872 nan 8.190 nan 0.000 0.429 149 N N 1.416 120.045 118.700 -0.118 0.000 2.210 149 N HA 0.196 4.936 4.740 0.000 0.000 0.203 149 N C 0.127 175.590 175.510 -0.078 0.000 1.175 149 N CA 0.065 53.043 53.050 -0.121 0.000 0.894 149 N CB 1.063 39.474 38.487 -0.127 0.000 1.041 149 N HN 0.580 nan 8.380 nan 0.000 0.506 150 S N -0.185 115.484 115.700 -0.052 0.000 2.570 150 S HA 0.813 5.284 4.470 0.000 0.000 0.270 150 S C -2.048 172.544 174.600 -0.013 0.000 1.149 150 S CA -0.510 57.673 58.200 -0.027 0.000 0.837 150 S CB 1.688 64.885 63.200 -0.006 0.000 1.124 150 S HN 0.135 nan 8.310 nan 0.000 0.465 151 A N 1.594 124.390 122.820 -0.040 0.000 2.532 151 A HA 0.775 5.095 4.320 0.000 0.000 0.296 151 A C -0.829 176.696 177.584 -0.098 0.000 1.058 151 A CA -0.274 51.706 52.037 -0.096 0.000 0.729 151 A CB 1.359 20.165 19.000 -0.323 0.000 1.285 151 A HN 1.244 nan 8.150 nan 0.000 0.396 152 S N 1.351 117.049 115.700 -0.003 0.000 2.546 152 S HA 0.712 5.182 4.470 0.000 0.000 0.272 152 S C -1.369 173.322 174.600 0.152 0.000 1.140 152 S CA -0.413 57.848 58.200 0.103 0.000 0.920 152 S CB 0.508 63.866 63.200 0.263 0.000 1.083 152 S HN 0.728 nan 8.310 nan 0.000 0.476 153 W N 2.854 124.278 121.300 0.206 0.000 2.161 153 W HA 0.626 5.286 4.660 0.000 0.000 0.344 153 W C 0.753 177.252 176.519 -0.033 0.000 1.262 153 W CA -0.145 57.287 57.345 0.145 0.000 1.270 153 W CB 0.558 30.070 29.460 0.085 0.000 1.126 153 W HN 0.853 nan 8.180 nan 0.000 0.598 154 A N 2.851 125.588 122.820 -0.139 0.000 2.269 154 A HA 0.711 5.031 4.320 0.000 0.000 0.319 154 A C -2.343 175.067 177.584 -0.290 0.000 1.110 154 A CA -1.657 49.792 52.037 -0.980 0.000 0.847 154 A CB -0.123 17.820 19.000 -1.761 0.000 1.161 154 A HN 0.409 nan 8.150 nan 0.000 0.497 155 P HA 0.284 nan 4.420 nan 0.000 0.269 155 P C -0.402 176.896 177.300 -0.002 0.000 1.217 155 P CA 0.168 63.247 63.100 -0.035 0.000 0.783 155 P CB 0.466 32.190 31.700 0.040 0.000 0.898 156 A N 1.757 124.573 122.820 -0.006 0.000 2.401 156 A HA 0.373 4.693 4.320 0.000 0.000 0.259 156 A C 0.348 177.995 177.584 0.105 0.000 1.103 156 A CA -0.183 51.915 52.037 0.101 0.000 0.789 156 A CB -0.740 18.259 19.000 -0.001 0.000 1.035 156 A HN 0.634 nan 8.150 nan 0.000 0.491 157 T N 1.116 115.755 114.554 0.141 0.000 2.891 157 T HA 0.374 4.724 4.350 0.000 0.000 0.296 157 T C 0.212 174.959 174.700 0.077 0.000 1.025 157 T CA 0.485 62.647 62.100 0.102 0.000 1.149 157 T CB -0.304 68.623 68.868 0.097 0.000 1.007 157 T HN 0.429 nan 8.240 nan 0.000 0.528 167 T N 0.863 115.412 114.554 -0.009 0.000 2.848 167 T HA 0.207 4.557 4.350 0.000 0.000 0.283 167 T C 1.661 176.343 174.700 -0.031 0.000 0.919 167 T CA 0.025 62.120 62.100 -0.008 0.000 1.071 167 T CB 0.051 68.926 68.868 0.012 0.000 0.912 167 T HN 0.295 nan 8.240 nan 0.000 0.570 168 K N 2.921 123.289 120.400 -0.055 0.000 2.444 168 K HA -0.179 4.141 4.320 0.000 0.000 0.200 168 K C 1.501 178.141 176.600 0.066 0.000 1.045 168 K CA 1.465 57.692 56.287 -0.100 0.000 0.934 168 K CB 0.163 32.581 32.500 -0.136 0.000 0.756 168 K HN 0.652 nan 8.250 nan 0.000 0.477 169 E N -0.111 120.149 120.200 0.099 0.000 2.285 169 E HA -0.072 4.278 4.350 0.000 0.000 0.194 169 E C 1.476 178.130 176.600 0.091 0.000 0.997 169 E CA 0.961 57.430 56.400 0.114 0.000 0.845 169 E CB 0.209 29.935 29.700 0.042 0.000 0.782 169 E HN 0.235 nan 8.360 nan 0.000 0.491 170 S N 0.439 116.180 115.700 0.067 0.000 2.754 170 S HA 0.126 4.596 4.470 0.000 0.000 0.223 170 S C 0.528 175.210 174.600 0.136 0.000 0.951 170 S CA -0.320 57.935 58.200 0.091 0.000 0.954 170 S CB -0.140 63.106 63.200 0.077 0.000 0.780 170 S HN 0.008 nan 8.310 nan 0.000 0.509 171 R N 1.527 122.120 120.500 0.155 0.000 2.254 171 R HA 0.534 4.875 4.340 0.000 0.000 0.318 171 R C -0.608 175.980 176.300 0.479 0.000 1.031 171 R CA -0.098 56.188 56.100 0.310 0.000 0.905 171 R CB 0.822 31.256 30.300 0.223 0.000 1.050 171 R HN 0.325 nan 8.270 nan 0.000 0.456 172 K N 3.124 123.776 120.400 0.419 0.000 2.498 172 K HA 0.451 4.771 4.320 0.000 0.000 0.254 172 K C -1.115 175.599 176.600 0.190 0.000 0.933 172 K CA -0.757 55.682 56.287 0.254 0.000 0.806 172 K CB 1.860 34.443 32.500 0.138 0.000 1.301 172 K HN 0.376 nan 8.250 nan 0.000 0.432 173 F N -1.564 118.444 119.950 0.097 0.000 2.650 173 F HA 0.788 5.315 4.527 0.000 0.000 0.320 173 F C -1.275 174.673 175.800 0.248 0.000 1.091 173 F CA -1.424 56.560 58.000 -0.026 0.000 0.962 173 F CB 1.039 39.693 39.000 -0.577 0.000 1.363 173 F HN 0.207 nan 8.300 nan 0.000 0.482 174 V N 1.583 121.851 119.914 0.591 0.000 2.540 174 V HA 0.733 4.853 4.120 0.000 0.000 0.302 174 V C -0.443 175.892 176.094 0.401 0.000 1.035 174 V CA 0.145 62.707 62.300 0.436 0.000 0.873 174 V CB 1.850 33.837 31.823 0.273 0.000 0.992 174 V HN 1.271 nan 8.190 nan 0.000 0.428 175 T N 3.067 117.883 114.554 0.437 0.000 2.923 175 T HA 0.874 5.224 4.350 0.000 0.000 0.281 175 T C 0.051 174.916 174.700 0.275 0.000 0.995 175 T CA -0.325 62.007 62.100 0.386 0.000 0.985 175 T CB 1.736 70.933 68.868 0.547 0.000 1.114 175 T HN 1.351 nan 8.240 nan 0.000 0.548 176 G N -1.044 107.863 108.800 0.178 0.000 2.732 176 G HA2 0.635 4.595 3.960 0.000 0.000 0.295 176 G HA3 0.635 4.595 3.960 0.000 0.000 0.295 176 G C -0.500 174.233 174.900 -0.278 0.000 1.456 176 G CA -0.551 44.515 45.100 -0.056 0.000 1.050 176 G HN 0.995 nan 8.290 nan 0.000 0.525 177 G N -0.354 108.040 108.800 -0.676 0.000 2.600 177 G HA2 0.663 4.623 3.960 0.000 0.000 0.303 177 G HA3 0.663 4.623 3.960 0.000 0.000 0.303 177 G C 0.520 175.188 174.900 -0.386 0.000 1.253 177 G CA 0.126 44.787 45.100 -0.732 0.000 0.974 177 G HN 1.273 nan 8.290 nan 0.000 0.483 178 A N -0.340 122.255 122.820 -0.374 0.000 2.359 178 A HA 0.273 4.593 4.320 0.000 0.000 0.240 178 A C 1.048 178.539 177.584 -0.156 0.000 1.306 178 A CA 0.944 52.695 52.037 -0.477 0.000 0.898 178 A CB -0.206 18.189 19.000 -1.008 0.000 0.956 178 A HN 0.549 nan 8.150 nan 0.000 0.497 179 D N -1.953 118.386 120.400 -0.101 0.000 2.431 179 D HA 0.039 4.679 4.640 0.000 0.000 0.213 179 D C 0.329 176.650 176.300 0.035 0.000 1.130 179 D CA 0.118 54.124 54.000 0.010 0.000 0.834 179 D CB -1.092 39.725 40.800 0.028 0.000 0.985 179 D HN 0.486 nan 8.370 nan 0.000 0.504 180 N N -0.929 117.787 118.700 0.027 0.000 2.955 180 N HA -0.170 4.570 4.740 0.000 0.000 0.230 180 N C -0.516 175.018 175.510 0.040 0.000 0.891 180 N CA 0.545 53.630 53.050 0.058 0.000 1.002 180 N CB -1.212 37.337 38.487 0.103 0.000 1.063 180 N HN 0.247 nan 8.380 nan 0.000 0.601 181 L N 1.463 122.670 121.223 -0.027 0.000 2.399 181 L HA 0.526 4.866 4.340 0.000 0.000 0.266 181 L C 0.381 177.221 176.870 -0.051 0.000 1.114 181 L CA -0.654 54.184 54.840 -0.003 0.000 0.804 181 L CB 1.258 43.353 42.059 0.059 0.000 1.146 181 L HN -0.170 nan 8.230 nan 0.000 0.451 182 V N 2.753 122.622 119.914 -0.075 0.000 2.357 182 V HA 0.347 4.467 4.120 0.000 0.000 0.284 182 V C -0.066 175.887 176.094 -0.234 0.000 1.018 182 V CA -0.665 61.543 62.300 -0.154 0.000 0.841 182 V CB 1.420 33.052 31.823 -0.318 0.000 0.991 182 V HN 0.673 nan 8.190 nan 0.000 0.437 183 K N 4.526 124.877 120.400 -0.082 0.000 2.221 183 K HA 0.744 5.064 4.320 0.000 0.000 0.243 183 K C -1.068 175.279 176.600 -0.421 0.000 0.968 183 K CA -0.691 55.402 56.287 -0.324 0.000 0.846 183 K CB 2.498 34.758 32.500 -0.400 0.000 1.141 183 K HN 0.489 nan 8.250 nan 0.000 0.434 184 I N 1.893 122.077 120.570 -0.643 0.000 2.447 184 I HA 0.322 4.492 4.170 0.000 0.000 0.287 184 I C -1.400 174.382 176.117 -0.557 0.000 1.023 184 I CA -0.694 60.356 61.300 -0.417 0.000 1.083 184 I CB 1.150 38.995 38.000 -0.258 0.000 1.245 184 I HN 0.470 nan 8.210 nan 0.000 0.434 185 W N 6.070 127.199 121.300 -0.285 0.000 2.573 185 W HA 0.599 5.259 4.660 0.000 0.000 0.326 185 W C -0.135 176.270 176.519 -0.190 0.000 1.049 185 W CA -0.731 56.401 57.345 -0.355 0.000 1.220 185 W CB 1.235 30.244 29.460 -0.751 0.000 1.373 185 W HN 0.223 nan 8.180 nan 0.000 0.507 186 K N 2.224 122.756 120.400 0.221 0.000 2.316 186 K HA 0.358 4.678 4.320 0.000 0.000 0.251 186 K C -1.290 175.375 176.600 0.107 0.000 0.934 186 K CA -1.021 55.398 56.287 0.219 0.000 0.802 186 K CB 1.635 34.203 32.500 0.114 0.000 1.171 186 K HN 0.502 nan 8.250 nan 0.000 0.426 187 Y N 3.226 123.392 120.300 -0.224 0.000 2.346 187 Y HA 0.180 4.730 4.550 0.000 0.000 0.330 187 Y C -0.496 175.236 175.900 -0.279 0.000 1.178 187 Y CA 0.104 57.799 58.100 -0.675 0.000 1.331 187 Y CB 0.732 38.673 38.460 -0.865 0.000 1.253 187 Y HN 0.601 nan 8.280 nan 0.000 0.529 188 N N 3.501 121.483 118.700 -1.198 0.000 2.410 188 N HA 0.132 4.872 4.740 0.000 0.000 0.287 188 N C -0.315 174.644 175.510 -0.918 0.000 1.044 188 N CA -0.168 52.424 53.050 -0.763 0.000 0.881 188 N CB 1.951 40.205 38.487 -0.388 0.000 1.405 188 N HN 0.798 nan 8.380 nan 0.000 0.490 189 S N 2.850 118.239 115.700 -0.518 0.000 2.365 189 S HA -0.162 4.308 4.470 0.000 0.000 0.221 189 S C 0.821 175.312 174.600 -0.182 0.000 1.037 189 S CA 1.415 59.467 58.200 -0.247 0.000 1.060 189 S CB -0.201 62.956 63.200 -0.071 0.000 0.974 189 S HN 0.667 nan 8.310 nan 0.000 0.427 190 D N 1.759 122.072 120.400 -0.146 0.000 2.154 190 D HA -0.136 4.504 4.640 0.000 0.000 0.190 190 D C 2.012 178.250 176.300 -0.103 0.000 1.003 190 D CA 1.635 55.577 54.000 -0.098 0.000 0.849 190 D CB -0.578 40.173 40.800 -0.082 0.000 0.942 190 D HN 0.438 nan 8.370 nan 0.000 0.446 191 A N -0.278 122.454 122.820 -0.146 0.000 2.119 191 A HA -0.105 4.215 4.320 0.000 0.000 0.217 191 A C 0.740 178.258 177.584 -0.111 0.000 1.153 191 A CA 0.847 52.814 52.037 -0.117 0.000 0.692 191 A CB -0.039 18.889 19.000 -0.120 0.000 0.799 191 A HN 0.176 nan 8.150 nan 0.000 0.458 192 Q N -1.036 118.659 119.800 -0.175 0.000 2.502 192 Q HA -0.156 4.184 4.340 0.000 0.000 0.273 192 Q C 0.100 176.129 176.000 0.049 0.000 1.127 192 Q CA 1.434 57.215 55.803 -0.038 0.000 0.952 192 Q CB -2.631 26.126 28.738 0.031 0.000 1.333 192 Q HN 0.731 nan 8.270 nan 0.000 0.494 193 T N -2.200 112.260 114.554 -0.156 0.000 2.677 193 T HA 0.524 4.874 4.350 0.000 0.000 0.305 193 T C -1.685 172.947 174.700 -0.113 0.000 1.569 193 T CA -0.595 61.537 62.100 0.053 0.000 0.984 193 T CB 0.792 69.714 68.868 0.090 0.000 1.629 193 T HN 0.090 nan 8.240 nan 0.000 0.494 194 Y N 1.274 121.683 120.300 0.183 0.000 2.316 194 Y HA 0.525 5.076 4.550 0.000 0.000 0.331 194 Y C 0.678 176.674 175.900 0.160 0.000 1.083 194 Y CA -0.024 58.172 58.100 0.160 0.000 1.206 194 Y CB 1.120 39.664 38.460 0.141 0.000 1.195 194 Y HN 0.515 nan 8.280 nan 0.000 0.497 195 V N 2.103 122.181 119.914 0.274 0.000 2.960 195 V HA 0.517 4.637 4.120 0.000 0.000 0.315 195 V C -0.729 175.516 176.094 0.251 0.000 1.087 195 V CA -1.530 60.942 62.300 0.288 0.000 0.982 195 V CB 1.799 33.670 31.823 0.079 0.000 1.039 195 V HN 0.547 nan 8.190 nan 0.000 0.437 196 L N 2.589 123.852 121.223 0.068 0.000 2.584 196 L HA 0.295 4.635 4.340 0.000 0.000 0.272 196 L C 1.174 177.888 176.870 -0.260 0.000 1.195 196 L CA 1.042 55.625 54.840 -0.428 0.000 0.920 196 L CB -0.087 41.703 42.059 -0.447 0.000 1.173 196 L HN 0.902 nan 8.230 nan 0.000 0.489 197 E N 1.829 121.844 120.200 -0.308 0.000 2.244 197 E HA 0.195 4.545 4.350 0.000 0.000 0.196 197 E C -0.406 176.105 176.600 -0.149 0.000 0.939 197 E CA 0.778 57.091 56.400 -0.144 0.000 0.884 197 E CB 0.502 30.174 29.700 -0.047 0.000 0.850 197 E HN 0.745 nan 8.360 nan 0.000 0.481 198 S N -0.634 114.903 115.700 -0.271 0.000 2.604 198 S HA 0.264 4.734 4.470 0.000 0.000 0.296 198 S C -0.678 173.719 174.600 -0.338 0.000 1.097 198 S CA -0.933 57.131 58.200 -0.226 0.000 0.883 198 S CB 1.523 64.677 63.200 -0.077 0.000 1.081 198 S HN -0.135 nan 8.310 nan 0.000 0.448 199 T N 3.384 117.778 114.554 -0.268 0.000 2.767 199 T HA 0.543 4.893 4.350 0.000 0.000 0.288 199 T C -0.262 174.269 174.700 -0.282 0.000 0.963 199 T CA -0.585 61.354 62.100 -0.269 0.000 1.019 199 T CB 0.270 69.035 68.868 -0.171 0.000 0.923 199 T HN 0.562 nan 8.240 nan 0.000 0.468 200 L N 3.642 124.602 121.223 -0.438 0.000 2.276 200 L HA 0.467 4.807 4.340 0.000 0.000 0.286 200 L C 0.443 177.137 176.870 -0.293 0.000 1.024 200 L CA -0.656 53.795 54.840 -0.649 0.000 0.826 200 L CB 0.877 41.925 42.059 -1.684 0.000 1.211 200 L HN 0.563 nan 8.230 nan 0.000 0.422 201 E N 1.860 122.067 120.200 0.012 0.000 2.231 201 E HA 0.587 4.937 4.350 0.000 0.000 0.277 201 E C 0.575 177.361 176.600 0.310 0.000 0.999 201 E CA -0.130 56.353 56.400 0.138 0.000 0.827 201 E CB 2.021 31.769 29.700 0.079 0.000 1.101 201 E HN 0.822 nan 8.360 nan 0.000 0.393 202 G N 2.373 111.294 108.800 0.201 0.000 4.589 202 G HA2 -0.064 3.896 3.960 0.000 0.000 0.218 202 G HA3 -0.064 3.896 3.960 0.000 0.000 0.218 202 G C -0.225 174.563 174.900 -0.188 0.000 0.678 202 G CA -0.441 44.670 45.100 0.019 0.000 0.859 202 G HN 0.469 nan 8.290 nan 0.000 0.650 203 H N 0.510 119.635 119.070 0.092 0.000 2.616 203 H HA 0.589 5.145 4.556 0.000 0.000 0.353 203 H C 0.445 175.779 175.328 0.010 0.000 1.170 203 H CA 0.360 56.426 56.048 0.031 0.000 1.212 203 H CB 2.234 32.017 29.762 0.034 0.000 1.653 203 H HN 0.110 nan 8.280 nan 0.000 0.537 204 S N 0.022 115.791 115.700 0.115 0.000 2.526 204 S HA 0.094 4.564 4.470 0.000 0.000 0.220 204 S C 0.191 174.795 174.600 0.008 0.000 1.017 204 S CA -0.239 57.985 58.200 0.040 0.000 0.930 204 S CB 1.000 64.198 63.200 -0.002 0.000 0.856 204 S HN 0.529 nan 8.310 nan 0.000 0.497 205 D N -0.498 119.903 120.400 0.001 0.000 2.570 205 D HA 0.321 4.962 4.640 0.000 0.000 0.244 205 D C -1.196 175.105 176.300 0.003 0.000 1.178 205 D CA -0.736 53.210 54.000 -0.090 0.000 0.881 205 D CB 0.884 41.543 40.800 -0.235 0.000 1.453 205 D HN -0.039 nan 8.370 nan 0.000 0.447 206 W N 1.101 122.321 121.300 -0.132 0.000 2.651 206 W HA -0.047 4.613 4.660 0.000 0.000 0.325 206 W C 0.123 176.491 176.519 -0.253 0.000 0.936 206 W CA -0.414 56.826 57.345 -0.175 0.000 1.078 206 W CB -0.989 28.374 29.460 -0.162 0.000 1.073 206 W HN -0.055 nan 8.180 nan 0.000 0.545 207 V N 6.420 126.293 119.914 -0.069 0.000 2.583 207 V HA 0.181 4.301 4.120 0.000 0.000 0.287 207 V C 1.377 177.376 176.094 -0.158 0.000 1.051 207 V CA -0.435 61.722 62.300 -0.239 0.000 1.010 207 V CB 1.306 32.985 31.823 -0.240 0.000 0.988 207 V HN 0.448 nan 8.190 nan 0.000 0.478 208 R N 1.574 121.965 120.500 -0.181 0.000 2.279 208 R HA 0.305 4.645 4.340 0.000 0.000 0.195 208 R C -0.231 176.034 176.300 -0.058 0.000 0.905 208 R CA 0.204 56.246 56.100 -0.097 0.000 1.044 208 R CB 0.388 30.612 30.300 -0.125 0.000 1.056 208 R HN 0.847 nan 8.270 nan 0.000 0.535 209 D N -0.769 119.580 120.400 -0.085 0.000 2.654 209 D HA 0.254 4.894 4.640 0.000 0.000 0.231 209 D C -1.627 174.652 176.300 -0.035 0.000 1.239 209 D CA -0.456 53.520 54.000 -0.040 0.000 0.790 209 D CB 2.303 43.091 40.800 -0.020 0.000 1.480 209 D HN -0.161 nan 8.370 nan 0.000 0.442 210 V N -0.431 119.495 119.914 0.019 0.000 2.668 210 V HA 1.008 5.128 4.120 0.000 0.000 0.304 210 V C -1.016 175.163 176.094 0.142 0.000 1.071 210 V CA -0.728 61.611 62.300 0.064 0.000 0.894 210 V CB 1.116 32.980 31.823 0.068 0.000 1.008 210 V HN 0.807 nan 8.190 nan 0.000 0.425 211 A N 4.880 127.820 122.820 0.201 0.000 2.371 211 A HA 0.835 5.155 4.320 0.000 0.000 0.311 211 A C -1.377 176.583 177.584 0.627 0.000 1.068 211 A CA -0.500 51.749 52.037 0.353 0.000 0.744 211 A CB 1.873 20.988 19.000 0.192 0.000 1.239 211 A HN 1.352 nan 8.150 nan 0.000 0.435 212 W N 3.302 124.880 121.300 0.462 0.000 2.361 212 W HA 0.508 5.168 4.660 0.000 0.000 0.314 212 W C 0.206 176.898 176.519 0.288 0.000 1.041 212 W CA -0.796 56.785 57.345 0.393 0.000 1.241 212 W CB 1.612 31.248 29.460 0.293 0.000 1.279 212 W HN 0.754 nan 8.180 nan 0.000 0.436 213 S N 6.595 122.413 115.700 0.196 0.000 2.566 213 S HA 0.097 4.567 4.470 0.000 0.000 0.280 213 S C -1.117 173.574 174.600 0.152 0.000 1.343 213 S CA -0.368 57.600 58.200 -0.387 0.000 1.036 213 S CB 1.092 63.563 63.200 -1.215 0.000 0.866 213 S HN 0.480 nan 8.310 nan 0.000 0.526 214 P HA 0.104 nan 4.420 nan 0.000 0.267 214 P C 0.271 177.622 177.300 0.085 0.000 1.289 214 P CA -0.051 63.128 63.100 0.131 0.000 0.866 214 P CB -0.285 31.501 31.700 0.143 0.000 1.309 215 T N 1.271 115.828 114.554 0.005 0.000 2.709 215 T HA 0.010 4.360 4.350 0.000 0.000 0.269 215 T C 0.611 175.358 174.700 0.079 0.000 1.008 215 T CA 0.281 62.377 62.100 -0.006 0.000 1.194 215 T CB -0.467 68.315 68.868 -0.144 0.000 0.986 215 T HN -0.202 nan 8.240 nan 0.000 0.508 216 V N 8.181 128.138 119.914 0.070 0.000 2.525 216 V HA 0.323 4.443 4.120 0.000 0.000 0.326 216 V C 0.207 176.348 176.094 0.079 0.000 1.477 216 V CA -0.034 62.316 62.300 0.084 0.000 1.579 216 V CB -0.975 30.890 31.823 0.070 0.000 1.489 216 V HN 0.696 nan 8.190 nan 0.000 0.541 217 L N 1.422 122.704 121.223 0.098 0.000 2.504 217 L HA 0.424 4.764 4.340 0.000 0.000 0.265 217 L C 0.693 177.638 176.870 0.125 0.000 0.975 217 L CA -0.555 54.342 54.840 0.095 0.000 0.864 217 L CB 1.901 44.007 42.059 0.079 0.000 1.212 217 L HN 0.215 nan 8.230 nan 0.000 0.416 218 L N 0.566 121.845 121.223 0.093 0.000 3.504 218 L HA -0.400 3.940 4.340 0.000 0.000 0.054 218 L C 1.215 178.138 176.870 0.090 0.000 4.310 218 L CA 1.610 56.496 54.840 0.077 0.000 0.731 218 L CB -0.853 41.241 42.059 0.058 0.000 3.468 218 L HN 0.650 nan 8.230 nan 0.000 0.685 219 R N 0.548 121.114 120.500 0.111 0.000 2.734 219 R HA 0.252 4.592 4.340 0.000 0.000 0.266 219 R C -0.173 176.240 176.300 0.188 0.000 1.044 219 R CA 0.149 56.284 56.100 0.058 0.000 1.128 219 R CB 0.656 30.927 30.300 -0.049 0.000 1.010 219 R HN 0.273 nan 8.270 nan 0.000 0.461 220 S N 1.334 117.062 115.700 0.046 0.000 2.549 220 S HA 0.476 4.946 4.470 0.000 0.000 0.297 220 S C -1.342 173.353 174.600 0.158 0.000 1.115 220 S CA -0.653 57.717 58.200 0.285 0.000 1.059 220 S CB 0.977 64.390 63.200 0.356 0.000 1.046 220 S HN 0.332 nan 8.310 nan 0.000 0.506 221 Y N 1.140 121.488 120.300 0.080 0.000 2.406 221 Y HA 0.578 5.128 4.550 0.000 0.000 0.340 221 Y C -0.205 175.657 175.900 -0.064 0.000 0.975 221 Y CA -0.871 57.251 58.100 0.037 0.000 1.056 221 Y CB 0.956 39.298 38.460 -0.196 0.000 1.210 221 Y HN 0.412 nan 8.280 nan 0.000 0.448 222 L N 2.474 123.826 121.223 0.215 0.000 2.303 222 L HA 1.000 5.340 4.340 0.000 0.000 0.266 222 L C -0.499 176.633 176.870 0.436 0.000 1.011 222 L CA -1.409 53.507 54.840 0.125 0.000 0.818 222 L CB 2.084 43.980 42.059 -0.271 0.000 1.326 222 L HN 0.715 nan 8.230 nan 0.000 0.435 223 A N 0.913 123.947 122.820 0.357 0.000 2.446 223 A HA 0.662 4.982 4.320 0.000 0.000 0.282 223 A C -0.553 177.093 177.584 0.103 0.000 1.102 223 A CA -0.470 51.661 52.037 0.158 0.000 0.737 223 A CB 1.379 20.306 19.000 -0.122 0.000 1.212 223 A HN 0.654 nan 8.150 nan 0.000 0.434 224 S N 0.530 116.331 115.700 0.167 0.000 2.690 224 S HA 0.878 5.348 4.470 0.000 0.000 0.291 224 S C -0.468 174.116 174.600 -0.027 0.000 1.138 224 S CA -0.863 57.420 58.200 0.137 0.000 1.013 224 S CB 1.918 65.396 63.200 0.465 0.000 1.053 224 S HN 1.456 nan 8.310 nan 0.000 0.539 225 V N 0.541 120.340 119.914 -0.192 0.000 2.817 225 V HA 0.714 4.834 4.120 0.000 0.000 0.303 225 V C -0.767 175.099 176.094 -0.381 0.000 1.151 225 V CA -0.180 61.965 62.300 -0.258 0.000 0.929 225 V CB 2.146 33.825 31.823 -0.239 0.000 1.030 225 V HN 1.129 nan 8.190 nan 0.000 0.427 226 S N 2.957 118.426 115.700 -0.385 0.000 2.667 226 S HA 0.458 4.928 4.470 0.000 0.000 0.292 226 S C 0.433 174.823 174.600 -0.350 0.000 1.126 226 S CA -0.088 57.876 58.200 -0.393 0.000 0.881 226 S CB 2.175 65.127 63.200 -0.413 0.000 1.132 226 S HN 0.862 nan 8.310 nan 0.000 0.492 227 Q N 1.119 120.720 119.800 -0.332 0.000 2.224 227 Q HA -0.095 4.245 4.340 0.000 0.000 0.203 227 Q C 0.935 176.772 176.000 -0.272 0.000 0.970 227 Q CA 2.432 58.009 55.803 -0.378 0.000 0.865 227 Q CB -0.291 28.232 28.738 -0.357 0.000 0.922 227 Q HN 0.785 nan 8.270 nan 0.000 0.445 228 D N -0.677 119.614 120.400 -0.181 0.000 2.371 228 D HA -0.142 4.499 4.640 0.000 0.000 0.234 228 D C -0.226 176.031 176.300 -0.072 0.000 1.049 228 D CA 0.309 54.248 54.000 -0.102 0.000 0.907 228 D CB -0.274 40.515 40.800 -0.019 0.000 0.891 228 D HN 0.351 nan 8.370 nan 0.000 0.531 229 R N -1.468 118.961 120.500 -0.117 0.000 3.878 229 R HA -0.149 4.191 4.340 0.000 0.000 0.330 229 R C -0.200 176.118 176.300 0.029 0.000 1.186 229 R CA 1.210 57.275 56.100 -0.057 0.000 0.885 229 R CB -3.107 27.195 30.300 0.005 0.000 1.377 229 R HN 0.590 nan 8.270 nan 0.000 0.523 230 T N -3.514 111.028 114.554 -0.020 0.000 2.930 230 T HA 0.636 4.986 4.350 0.000 0.000 0.290 230 T C -0.247 174.417 174.700 -0.059 0.000 1.052 230 T CA -0.570 61.539 62.100 0.016 0.000 1.017 230 T CB 2.706 71.592 68.868 0.031 0.000 1.137 230 T HN 0.289 nan 8.240 nan 0.000 0.511 231 C N 3.946 123.173 119.300 -0.122 0.000 2.383 231 C HA 0.681 5.141 4.460 0.000 0.000 0.330 231 C C -0.702 174.147 174.990 -0.235 0.000 1.168 231 C CA -0.909 57.990 59.018 -0.199 0.000 1.374 231 C CB -1.272 26.217 27.740 -0.419 0.000 2.014 231 C HN 0.840 nan 8.230 nan 0.000 0.439 232 I N 6.270 126.727 120.570 -0.189 0.000 2.612 232 I HA 0.484 4.654 4.170 0.000 0.000 0.295 232 I C 0.195 176.046 176.117 -0.444 0.000 1.011 232 I CA -0.718 60.292 61.300 -0.483 0.000 1.326 232 I CB 1.334 38.831 38.000 -0.839 0.000 1.427 232 I HN 0.478 nan 8.210 nan 0.000 0.537 233 I N 4.423 124.685 120.570 -0.514 0.000 2.448 233 I HA 0.196 4.367 4.170 0.000 0.000 0.281 233 I C -0.976 175.034 176.117 -0.178 0.000 1.027 233 I CA -0.601 60.554 61.300 -0.242 0.000 1.111 233 I CB 0.923 38.739 38.000 -0.307 0.000 1.236 233 I HN 0.503 nan 8.210 nan 0.000 0.452 234 W N 5.643 126.974 121.300 0.051 0.000 2.351 234 W HA 0.546 5.207 4.660 0.000 0.000 0.311 234 W C 0.750 177.431 176.519 0.270 0.000 1.168 234 W CA -0.307 57.112 57.345 0.123 0.000 1.200 234 W CB 1.302 30.738 29.460 -0.040 0.000 1.221 234 W HN 0.479 nan 8.180 nan 0.000 0.519 235 T N -0.096 114.728 114.554 0.450 0.000 2.916 235 T HA 0.670 5.020 4.350 0.000 0.000 0.292 235 T C -1.067 173.526 174.700 -0.177 0.000 1.064 235 T CA -1.090 61.049 62.100 0.065 0.000 1.011 235 T CB 2.324 71.085 68.868 -0.178 0.000 1.152 235 T HN 0.505 nan 8.240 nan 0.000 0.510 236 Q N 0.097 119.557 119.800 -0.567 0.000 2.281 236 Q HA 0.268 4.608 4.340 0.000 0.000 0.263 236 Q C -0.982 174.751 176.000 -0.444 0.000 0.989 236 Q CA -0.609 54.726 55.803 -0.779 0.000 0.852 236 Q CB 1.866 29.567 28.738 -1.729 0.000 1.337 236 Q HN 0.794 nan 8.270 nan 0.000 0.418 237 D N 1.547 121.771 120.400 -0.293 0.000 2.324 237 D HA 0.074 4.714 4.640 0.000 0.000 0.212 237 D C -0.289 175.926 176.300 -0.142 0.000 0.984 237 D CA 0.473 54.370 54.000 -0.172 0.000 0.885 237 D CB 0.601 41.331 40.800 -0.115 0.000 0.996 237 D HN 0.388 nan 8.370 nan 0.000 0.505 238 N N 1.396 119.996 118.700 -0.167 0.000 2.399 238 N HA 0.111 4.851 4.740 0.000 0.000 0.295 238 N C 0.870 176.304 175.510 -0.127 0.000 1.048 238 N CA -0.175 52.806 53.050 -0.116 0.000 0.886 238 N CB 2.379 40.812 38.487 -0.089 0.000 1.185 238 N HN 0.031 nan 8.380 nan 0.000 0.487 239 E N 0.813 120.976 120.200 -0.062 0.000 2.086 239 E HA -0.224 4.126 4.350 0.000 0.000 0.200 239 E C 0.546 177.132 176.600 -0.022 0.000 1.012 239 E CA 1.325 57.711 56.400 -0.023 0.000 0.812 239 E CB 0.138 29.845 29.700 0.012 0.000 0.743 239 E HN 0.498 nan 8.360 nan 0.000 0.453 240 Q N 0.003 119.786 119.800 -0.028 0.000 2.282 240 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 240 Q C 0.766 176.741 176.000 -0.040 0.000 0.878 240 Q CA 0.232 56.025 55.803 -0.016 0.000 0.944 240 Q CB 0.891 29.625 28.738 -0.007 0.000 1.100 240 Q HN 0.128 nan 8.270 nan 0.000 0.509 241 G N 3.214 111.962 108.800 -0.087 0.000 2.684 241 G HA2 0.270 4.230 3.960 0.000 0.000 0.255 241 G HA3 0.270 4.230 3.960 0.000 0.000 0.255 241 G C -2.221 172.607 174.900 -0.120 0.000 1.219 241 G CA -0.599 44.440 45.100 -0.102 0.000 0.901 241 G HN 0.022 nan 8.290 nan 0.000 0.548 242 P HA 0.197 nan 4.420 nan 0.000 0.279 242 P C -1.285 175.988 177.300 -0.046 0.000 1.252 242 P CA -0.630 62.468 63.100 -0.003 0.000 0.811 242 P CB 1.151 32.870 31.700 0.031 0.000 1.035 243 W N 1.547 122.861 121.300 0.023 0.000 2.361 243 W HA 0.385 5.045 4.660 0.000 0.000 0.309 243 W C 0.983 177.608 176.519 0.177 0.000 1.122 243 W CA -0.207 57.182 57.345 0.074 0.000 1.208 243 W CB 0.998 30.480 29.460 0.037 0.000 1.246 243 W HN 0.260 nan 8.180 nan 0.000 0.490 244 K N 4.175 124.767 120.400 0.321 0.000 2.298 244 K HA 0.147 4.467 4.320 0.000 0.000 0.280 244 K C -0.047 176.667 176.600 0.190 0.000 1.032 244 K CA -0.458 55.953 56.287 0.207 0.000 0.958 244 K CB 0.617 33.161 32.500 0.074 0.000 0.978 244 K HN 0.423 nan 8.250 nan 0.000 0.472 245 K N 2.686 123.086 120.400 0.000 0.000 2.183 245 K HA 0.196 4.516 4.320 0.000 0.000 0.274 245 K C -1.434 174.978 176.600 -0.315 0.000 1.009 245 K CA -0.295 55.730 56.287 -0.437 0.000 0.888 245 K CB 1.300 33.510 32.500 -0.483 0.000 1.078 245 K HN 0.541 nan 8.250 nan 0.000 0.459 246 T N 4.999 119.314 114.554 -0.399 0.000 3.186 246 T HA 0.229 4.579 4.350 0.000 0.000 0.320 246 T C -0.424 174.122 174.700 -0.256 0.000 0.955 246 T CA -0.669 61.308 62.100 -0.205 0.000 1.030 246 T CB 0.465 69.321 68.868 -0.019 0.000 1.013 246 T HN 0.517 nan 8.240 nan 0.000 0.454 247 L N 3.479 124.569 121.223 -0.221 0.000 2.525 247 L HA 0.092 4.432 4.340 0.000 0.000 0.278 247 L C 1.705 178.471 176.870 -0.174 0.000 1.218 247 L CA -0.387 54.324 54.840 -0.215 0.000 0.878 247 L CB 0.392 42.360 42.059 -0.152 0.000 1.127 247 L HN 0.561 nan 8.230 nan 0.000 0.492 248 L N 3.638 124.699 121.223 -0.270 0.000 2.079 248 L HA -0.135 4.205 4.340 0.000 0.000 0.210 248 L C 0.884 177.624 176.870 -0.216 0.000 1.081 248 L CA 1.825 56.441 54.840 -0.374 0.000 0.752 248 L CB -0.325 41.373 42.059 -0.602 0.000 0.896 248 L HN 0.743 nan 8.230 nan 0.000 0.433 249 K N -2.723 117.591 120.400 -0.144 0.000 2.556 249 K HA 0.238 4.558 4.320 0.000 0.000 0.274 249 K C 0.212 176.771 176.600 -0.067 0.000 0.966 249 K CA -0.590 55.648 56.287 -0.081 0.000 0.865 249 K CB 0.884 33.311 32.500 -0.122 0.000 1.444 249 K HN -0.121 nan 8.250 nan 0.000 0.433 250 E N 0.494 120.666 120.200 -0.047 0.000 2.204 250 E HA -0.126 4.224 4.350 0.000 0.000 0.194 250 E C -0.548 176.017 176.600 -0.058 0.000 0.989 250 E CA 1.299 57.670 56.400 -0.048 0.000 0.824 250 E CB 0.124 29.805 29.700 -0.032 0.000 0.756 250 E HN 0.509 nan 8.360 nan 0.000 0.477 251 E N 0.924 121.075 120.200 -0.080 0.000 2.222 251 E HA 0.250 4.600 4.350 0.000 0.000 0.272 251 E C -0.481 176.061 176.600 -0.096 0.000 0.982 251 E CA -0.601 55.748 56.400 -0.085 0.000 0.842 251 E CB 0.957 30.601 29.700 -0.094 0.000 1.144 251 E HN -0.126 nan 8.360 nan 0.000 0.397 252 K N 0.828 121.201 120.400 -0.045 0.000 2.286 252 K HA 0.151 4.471 4.320 0.000 0.000 0.256 252 K C -0.375 176.219 176.600 -0.011 0.000 0.999 252 K CA 0.055 56.358 56.287 0.026 0.000 0.908 252 K CB 0.235 32.747 32.500 0.020 0.000 0.981 252 K HN 0.317 nan 8.250 nan 0.000 0.500 253 F N 1.528 121.455 119.950 -0.038 0.000 2.377 253 F HA 0.149 4.676 4.527 0.000 0.000 0.328 253 F C -0.944 174.848 175.800 -0.014 0.000 1.094 253 F CA -1.987 56.006 58.000 -0.011 0.000 1.093 253 F CB 0.524 39.515 39.000 -0.016 0.000 1.214 253 F HN 0.453 nan 8.300 nan 0.000 0.518 254 P HA -0.206 nan 4.420 nan 0.000 0.216 254 P C -0.006 177.344 177.300 0.083 0.000 1.157 254 P CA 1.698 64.853 63.100 0.092 0.000 0.880 254 P CB 0.409 32.164 31.700 0.093 0.000 0.791 255 D N -2.426 118.038 120.400 0.106 0.000 2.732 255 D HA 0.202 4.842 4.640 0.000 0.000 0.292 255 D C -0.605 175.676 176.300 -0.032 0.000 1.135 255 D CA -0.883 53.141 54.000 0.039 0.000 1.071 255 D CB 2.298 43.136 40.800 0.064 0.000 1.457 255 D HN -0.354 nan 8.370 nan 0.000 0.547 256 V N 1.114 120.938 119.914 -0.150 0.000 2.928 256 V HA 0.028 4.148 4.120 0.000 0.000 0.307 256 V C 0.381 176.183 176.094 -0.486 0.000 1.105 256 V CA 0.471 62.527 62.300 -0.406 0.000 1.223 256 V CB 0.230 31.626 31.823 -0.711 0.000 0.930 256 V HN 0.276 nan 8.190 nan 0.000 0.499 257 L N 3.472 124.357 121.223 -0.564 0.000 2.307 257 L HA 0.326 4.666 4.340 0.000 0.000 0.284 257 L C -0.015 176.540 176.870 -0.526 0.000 1.023 257 L CA -0.106 54.462 54.840 -0.453 0.000 0.810 257 L CB 1.558 43.344 42.059 -0.454 0.000 1.231 257 L HN 0.764 nan 8.230 nan 0.000 0.423 258 W N 1.367 122.588 121.300 -0.131 0.000 2.792 258 W HA 0.247 4.908 4.660 0.000 0.000 0.262 258 W C 0.634 177.087 176.519 -0.111 0.000 1.212 258 W CA -0.301 56.976 57.345 -0.113 0.000 1.433 258 W CB 0.578 29.984 29.460 -0.091 0.000 1.004 258 W HN 0.274 nan 8.180 nan 0.000 0.608 259 R N 0.083 120.646 120.500 0.106 0.000 2.739 259 R HA 0.752 5.092 4.340 0.000 0.000 0.271 259 R C -1.156 175.112 176.300 -0.054 0.000 1.010 259 R CA -0.878 55.240 56.100 0.031 0.000 0.897 259 R CB 1.318 31.651 30.300 0.055 0.000 1.236 259 R HN -0.156 nan 8.270 nan 0.000 0.466 260 A N 0.284 123.049 122.820 -0.091 0.000 2.486 260 A HA 0.711 5.032 4.320 0.000 0.000 0.300 260 A C -1.150 176.321 177.584 -0.189 0.000 1.048 260 A CA -0.587 51.330 52.037 -0.200 0.000 0.696 260 A CB 2.045 20.866 19.000 -0.297 0.000 1.278 260 A HN 0.567 nan 8.150 nan 0.000 0.405 261 S N 0.959 116.509 115.700 -0.249 0.000 2.566 261 S HA 0.642 5.112 4.470 0.000 0.000 0.273 261 S C -1.379 173.128 174.600 -0.155 0.000 1.157 261 S CA -0.455 57.664 58.200 -0.134 0.000 0.938 261 S CB 0.397 63.608 63.200 0.018 0.000 1.087 261 S HN 0.656 nan 8.310 nan 0.000 0.474 262 W N 2.825 124.206 121.300 0.136 0.000 2.141 262 W HA 0.550 5.210 4.660 0.000 0.000 0.354 262 W C 1.076 177.670 176.519 0.126 0.000 1.297 262 W CA -0.458 56.970 57.345 0.138 0.000 1.380 262 W CB 0.695 30.251 29.460 0.160 0.000 1.168 262 W HN 0.786 nan 8.180 nan 0.000 0.639 263 S N 0.027 115.977 115.700 0.418 0.000 2.707 263 S HA 0.373 4.843 4.470 0.000 0.000 0.276 263 S C 0.557 175.288 174.600 0.219 0.000 1.179 263 S CA -0.774 57.577 58.200 0.252 0.000 0.992 263 S CB 0.780 64.102 63.200 0.204 0.000 1.030 263 S HN 0.528 nan 8.310 nan 0.000 0.554 264 L N 0.629 121.938 121.223 0.144 0.000 2.217 264 L HA 0.088 4.428 4.340 0.000 0.000 0.211 264 L C 0.901 177.828 176.870 0.095 0.000 1.107 264 L CA 0.713 55.620 54.840 0.112 0.000 0.783 264 L CB -0.648 41.445 42.059 0.057 0.000 0.919 264 L HN 0.899 nan 8.230 nan 0.000 0.442 265 S N -2.491 113.263 115.700 0.091 0.000 2.541 265 S HA 0.663 5.133 4.470 0.000 0.000 0.271 265 S C 0.263 174.909 174.600 0.078 0.000 1.133 265 S CA -0.115 58.127 58.200 0.070 0.000 0.876 265 S CB 2.211 65.441 63.200 0.050 0.000 1.105 265 S HN 0.288 nan 8.310 nan 0.000 0.470 266 G N 1.529 110.364 108.800 0.058 0.000 2.234 266 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 266 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 266 G C 0.246 175.192 174.900 0.076 0.000 0.997 266 G CA 0.161 45.298 45.100 0.061 0.000 0.623 266 G HN 1.785 nan 8.290 nan 0.000 0.514 267 N N -1.161 117.597 118.700 0.097 0.000 2.681 267 N HA -0.118 4.622 4.740 0.000 0.000 0.259 267 N C -0.277 175.462 175.510 0.380 0.000 1.066 267 N CA 1.065 54.190 53.050 0.126 0.000 0.717 267 N CB -0.967 37.422 38.487 -0.164 0.000 0.885 267 N HN 1.098 nan 8.380 nan 0.000 0.547 268 V N 2.075 122.247 119.914 0.430 0.000 2.370 268 V HA 0.456 4.576 4.120 0.000 0.000 0.283 268 V C 0.525 176.889 176.094 0.450 0.000 1.023 268 V CA -0.888 61.671 62.300 0.430 0.000 0.857 268 V CB 1.485 33.466 31.823 0.263 0.000 0.985 268 V HN 0.358 nan 8.190 nan 0.000 0.443 269 L N 4.970 126.434 121.223 0.403 0.000 2.395 269 L HA 0.762 5.102 4.340 0.000 0.000 0.269 269 L C 0.351 177.273 176.870 0.087 0.000 1.133 269 L CA 0.306 55.125 54.840 -0.034 0.000 0.812 269 L CB 1.215 43.048 42.059 -0.376 0.000 1.125 269 L HN 0.763 nan 8.230 nan 0.000 0.452 270 A N 5.480 128.275 122.820 -0.043 0.000 2.332 270 A HA 0.645 4.965 4.320 0.000 0.000 0.300 270 A C -1.395 176.185 177.584 -0.007 0.000 1.153 270 A CA -0.479 51.583 52.037 0.041 0.000 0.764 270 A CB 0.861 19.883 19.000 0.037 0.000 1.174 270 A HN 0.641 nan 8.150 nan 0.000 0.467 271 L N 2.030 123.303 121.223 0.084 0.000 2.325 271 L HA 0.770 5.110 4.340 0.000 0.000 0.278 271 L C -0.177 176.718 176.870 0.042 0.000 1.023 271 L CA 0.259 55.108 54.840 0.016 0.000 0.811 271 L CB 2.199 44.278 42.059 0.032 0.000 1.249 271 L HN 0.520 nan 8.230 nan 0.000 0.431 272 S N 2.517 118.223 115.700 0.010 0.000 2.659 272 S HA 0.814 5.284 4.470 0.000 0.000 0.312 272 S C -0.062 174.598 174.600 0.100 0.000 1.114 272 S CA -0.442 57.799 58.200 0.069 0.000 1.063 272 S CB 1.399 64.649 63.200 0.083 0.000 0.996 272 S HN 0.937 nan 8.310 nan 0.000 0.478 273 G N 1.175 110.050 108.800 0.125 0.000 2.820 273 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 273 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 273 G C 0.853 175.930 174.900 0.295 0.000 1.323 273 G CA -0.402 44.785 45.100 0.145 0.000 1.055 273 G HN 0.710 nan 8.290 nan 0.000 0.520 274 G N -0.478 108.486 108.800 0.273 0.000 2.511 274 G HA2 -0.040 3.920 3.960 0.000 0.000 0.217 274 G HA3 -0.040 3.920 3.960 0.000 0.000 0.217 274 G C 1.021 176.032 174.900 0.184 0.000 1.133 274 G CA 1.259 46.565 45.100 0.343 0.000 0.792 274 G HN 0.629 nan 8.290 nan 0.000 0.539 275 D N -0.047 120.439 120.400 0.144 0.000 2.358 275 D HA -0.042 4.598 4.640 0.000 0.000 0.241 275 D C 1.016 177.370 176.300 0.090 0.000 1.094 275 D CA -0.081 53.982 54.000 0.106 0.000 0.907 275 D CB -0.770 40.093 40.800 0.106 0.000 0.893 275 D HN 0.226 nan 8.370 nan 0.000 0.528 276 N N -1.161 117.600 118.700 0.102 0.000 2.714 276 N HA -0.256 4.484 4.740 0.000 0.000 0.250 276 N C -0.680 174.870 175.510 0.066 0.000 1.117 276 N CA 1.039 54.131 53.050 0.070 0.000 0.719 276 N CB -0.747 37.764 38.487 0.039 0.000 1.081 276 N HN 0.315 nan 8.380 nan 0.000 0.557 277 K N -0.830 119.625 120.400 0.092 0.000 2.238 277 K HA 0.791 5.111 4.320 0.000 0.000 0.239 277 K C -1.102 175.560 176.600 0.103 0.000 0.987 277 K CA -0.752 55.589 56.287 0.090 0.000 0.857 277 K CB 1.695 34.259 32.500 0.107 0.000 1.154 277 K HN -0.064 nan 8.250 nan 0.000 0.439 278 V N 2.018 121.989 119.914 0.096 0.000 2.525 278 V HA 0.469 4.589 4.120 0.000 0.000 0.299 278 V C -0.913 175.243 176.094 0.104 0.000 1.034 278 V CA -0.760 61.599 62.300 0.097 0.000 0.863 278 V CB 1.687 33.550 31.823 0.067 0.000 0.999 278 V HN 0.981 nan 8.190 nan 0.000 0.423 279 T N 3.384 118.024 114.554 0.143 0.000 2.856 279 T HA 0.815 5.165 4.350 0.000 0.000 0.283 279 T C -0.759 173.931 174.700 -0.018 0.000 1.008 279 T CA -0.706 61.419 62.100 0.043 0.000 0.997 279 T CB 1.541 70.503 68.868 0.158 0.000 0.992 279 T HN 0.343 nan 8.240 nan 0.000 0.454 280 L N 2.390 123.460 121.223 -0.255 0.000 2.309 280 L HA 0.702 5.042 4.340 0.000 0.000 0.282 280 L C -1.087 175.595 176.870 -0.314 0.000 1.036 280 L CA -0.887 53.877 54.840 -0.126 0.000 0.806 280 L CB 1.139 43.163 42.059 -0.059 0.000 1.220 280 L HN 0.705 nan 8.230 nan 0.000 0.429 281 W N 2.499 123.895 121.300 0.160 0.000 3.032 281 W HA 0.610 5.270 4.660 0.000 0.000 0.335 281 W C -0.671 176.107 176.519 0.432 0.000 1.154 281 W CA -0.764 56.751 57.345 0.283 0.000 1.204 281 W CB 1.622 31.275 29.460 0.321 0.000 1.416 281 W HN 0.309 nan 8.180 nan 0.000 0.521 282 K N 0.275 121.046 120.400 0.617 0.000 2.443 282 K HA 0.659 4.979 4.320 0.000 0.000 0.251 282 K C -1.038 175.550 176.600 -0.019 0.000 0.972 282 K CA -1.051 55.450 56.287 0.356 0.000 0.833 282 K CB 2.888 35.488 32.500 0.166 0.000 1.317 282 K HN 0.485 nan 8.250 nan 0.000 0.441 283 E N 1.579 121.460 120.200 -0.531 0.000 2.249 283 E HA 0.088 4.439 4.350 0.000 0.000 0.280 283 E C -0.860 175.516 176.600 -0.374 0.000 1.016 283 E CA -0.649 55.201 56.400 -0.917 0.000 0.830 283 E CB 0.859 29.905 29.700 -1.089 0.000 1.081 283 E HN 0.690 nan 8.360 nan 0.000 0.395 284 N N 2.866 121.386 118.700 -0.299 0.000 2.563 284 N HA 0.128 4.868 4.740 0.000 0.000 0.288 284 N C 0.798 176.239 175.510 -0.114 0.000 1.246 284 N CA -0.584 52.381 53.050 -0.142 0.000 0.946 284 N CB 0.422 38.860 38.487 -0.081 0.000 1.213 284 N HN 0.491 nan 8.380 nan 0.000 0.578 285 L N -0.684 120.501 121.223 -0.065 0.000 2.081 285 L HA -0.159 4.181 4.340 0.000 0.000 0.212 285 L C 1.570 178.415 176.870 -0.041 0.000 1.080 285 L CA 1.434 56.248 54.840 -0.043 0.000 0.754 285 L CB -0.400 41.642 42.059 -0.027 0.000 0.893 285 L HN 0.602 nan 8.230 nan 0.000 0.433 286 E N -0.110 120.065 120.200 -0.041 0.000 2.409 286 E HA -0.073 4.277 4.350 0.000 0.000 0.198 286 E C 1.649 178.227 176.600 -0.036 0.000 1.024 286 E CA 0.869 57.252 56.400 -0.029 0.000 0.861 286 E CB -0.256 29.433 29.700 -0.018 0.000 0.788 286 E HN 0.537 nan 8.360 nan 0.000 0.521 287 G N 1.030 109.787 108.800 -0.072 0.000 2.141 287 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 287 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 287 G C 0.299 175.139 174.900 -0.101 0.000 0.982 287 G CA 0.495 45.550 45.100 -0.076 0.000 0.662 287 G HN 0.272 nan 8.290 nan 0.000 0.527 288 K N -1.394 118.928 120.400 -0.130 0.000 2.288 288 K HA 0.648 4.968 4.320 0.000 0.000 0.234 288 K C -0.601 175.839 176.600 -0.267 0.000 1.037 288 K CA -0.924 55.330 56.287 -0.055 0.000 0.914 288 K CB 0.995 33.524 32.500 0.048 0.000 1.197 288 K HN 0.100 nan 8.250 nan 0.000 0.471 289 W N 1.487 122.856 121.300 0.116 0.000 2.551 289 W HA 0.297 4.957 4.660 0.000 0.000 0.330 289 W C -0.252 176.457 176.519 0.317 0.000 1.063 289 W CA -0.292 57.173 57.345 0.201 0.000 1.222 289 W CB 1.148 30.691 29.460 0.138 0.000 1.349 289 W HN 0.524 nan 8.180 nan 0.000 0.536 290 E N 1.381 121.923 120.200 0.569 0.000 2.390 290 E HA 0.509 4.859 4.350 0.000 0.000 0.277 290 E C -2.878 173.909 176.600 0.312 0.000 0.939 290 E CA -2.710 53.961 56.400 0.451 0.000 0.769 290 E CB 1.947 31.762 29.700 0.192 0.000 1.251 290 E HN -0.066 nan 8.360 nan 0.000 0.450 291 P HA -0.095 nan 4.420 nan 0.000 0.263 291 P C -0.141 177.093 177.300 -0.110 0.000 1.168 291 P CA 0.662 63.563 63.100 -0.331 0.000 0.759 291 P CB 0.624 32.104 31.700 -0.367 0.000 0.782 292 A N 3.396 126.158 122.820 -0.098 0.000 2.218 292 A HA 0.424 4.744 4.320 0.000 0.000 0.209 292 A C 0.974 178.535 177.584 -0.038 0.000 1.168 292 A CA 1.060 53.094 52.037 -0.004 0.000 0.804 292 A CB -0.365 18.677 19.000 0.070 0.000 0.834 292 A HN 0.606 nan 8.150 nan 0.000 0.482 293 G N 0.562 109.302 108.800 -0.099 0.000 2.455 293 G HA2 0.459 4.419 3.960 0.000 0.000 0.298 293 G HA3 0.459 4.419 3.960 0.000 0.000 0.298 293 G C -0.640 174.161 174.900 -0.165 0.000 1.349 293 G CA -0.127 44.918 45.100 -0.092 0.000 1.220 293 G HN 0.772 nan 8.290 nan 0.000 0.598 294 E N 0.319 120.421 120.200 -0.164 0.000 1.121 294 E HA -0.182 4.168 4.350 0.000 0.000 0.340 294 E C -0.110 176.206 176.600 -0.474 0.000 1.411 294 E CA 0.172 56.425 56.400 -0.246 0.000 1.268 294 E CB -1.026 28.559 29.700 -0.191 0.000 0.516 294 E HN 0.512 nan 8.360 nan 0.000 0.350 295 V N 3.702 123.384 119.914 -0.386 0.000 2.924 295 V HA 0.183 4.303 4.120 0.000 0.000 0.305 295 V C 0.865 176.674 176.094 -0.475 0.000 1.073 295 V CA 0.057 62.112 62.300 -0.408 0.000 1.098 295 V CB 0.834 32.513 31.823 -0.240 0.000 1.000 295 V HN 0.636 nan 8.190 nan 0.000 0.484 296 H N 0.000 119.028 119.070 -0.070 0.000 2.539 296 H HA 0.000 4.556 4.556 0.000 0.000 0.296 296 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 296 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 296 H HN 0.000 nan 8.280 nan 0.000 0.496