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 1i32_1_A DATA FIRST_RESID 1 DATA SEQUENCE APIKVGINGF GRIGRMVFQA ICDQGLIGTE IDVVAVVDMS TNAEYFAYQM DATA SEQUENCE KHDTVHGRPK YTVEAVKSSP SVETADVLVV NGHRIKCVKA QRNPADLPWG DATA SEQUENCE KLGVDYVIES TGLFTDKLKA EGHIKGGAKK VVISAPASGG AKTIVMGVNQ DATA SEQUENCE HEYSPASHHV VSNASCTTNC LAPIVHVLTK ENFGIETGLM TTIHSYTATQ DATA SEQUENCE KTVDGVSLKD WRGGRAAAVN IIPSTTGAAK AVGMVIPSTK GKLTGMSFRV DATA SEQUENCE PTPDVSVVDL TFRATRDTSI QEIDKAIKKA AQTYMKGILG FTDEELVSAD DATA SEQUENCE FINDNRSSVY DSKATLQNNL PGEKRFFKVV SWYDNEWAYS HRVVDLVRYM DATA SEQUENCE AAKDAASS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 P HA 0.302 nan 4.420 nan 0.000 0.263 2 P C -0.086 177.202 177.300 -0.020 0.000 1.195 2 P CA 0.128 63.209 63.100 -0.032 0.000 0.762 2 P CB 0.297 31.983 31.700 -0.024 0.000 0.799 3 I N 3.589 124.126 120.570 -0.056 0.000 2.587 3 I HA -0.011 4.159 4.170 0.000 0.000 0.284 3 I C 0.916 177.035 176.117 0.003 0.000 1.134 3 I CA -0.075 61.193 61.300 -0.055 0.000 1.410 3 I CB 0.147 38.031 38.000 -0.194 0.000 1.392 3 I HN 0.086 nan 8.210 nan 0.000 0.545 4 K N 7.401 127.853 120.400 0.086 0.000 2.310 4 K HA 0.326 4.647 4.320 0.000 0.000 0.290 4 K C -0.338 176.320 176.600 0.097 0.000 1.077 4 K CA -0.223 56.118 56.287 0.090 0.000 0.922 4 K CB 1.003 33.558 32.500 0.092 0.000 1.057 4 K HN 0.531 nan 8.250 nan 0.000 0.479 5 V N -0.880 119.063 119.914 0.049 0.000 2.960 5 V HA 0.969 5.089 4.120 0.000 0.000 0.315 5 V C 0.058 176.138 176.094 -0.024 0.000 1.087 5 V CA -0.927 61.374 62.300 0.002 0.000 0.982 5 V CB 2.144 33.959 31.823 -0.013 0.000 1.039 5 V HN 0.665 nan 8.190 nan 0.000 0.437 6 G N 2.980 111.686 108.800 -0.157 0.000 2.662 6 G HA2 0.670 4.630 3.960 0.000 0.000 0.302 6 G HA3 0.670 4.630 3.960 0.000 0.000 0.302 6 G C -1.258 173.571 174.900 -0.118 0.000 1.389 6 G CA -0.699 44.326 45.100 -0.124 0.000 0.998 6 G HN 0.672 nan 8.290 nan 0.000 0.502 7 I N 2.014 122.620 120.570 0.060 0.000 2.330 7 I HA 0.240 4.410 4.170 0.000 0.000 0.289 7 I C -0.424 175.815 176.117 0.203 0.000 1.001 7 I CA -1.093 60.264 61.300 0.094 0.000 1.193 7 I CB 1.211 39.293 38.000 0.137 0.000 1.345 7 I HN 0.425 nan 8.210 nan 0.000 0.461 8 N N 5.084 123.910 118.700 0.211 0.000 2.485 8 N HA 0.563 5.303 4.740 0.000 0.000 0.243 8 N C -0.074 175.607 175.510 0.286 0.000 0.987 8 N CA 0.147 53.392 53.050 0.324 0.000 0.940 8 N CB 0.810 39.559 38.487 0.435 0.000 1.122 8 N HN 0.876 nan 8.380 nan 0.000 0.509 9 G N 2.867 111.828 108.800 0.268 0.000 3.224 9 G HA2 -0.158 3.802 3.960 0.000 0.000 0.684 9 G HA3 -0.158 3.802 3.960 0.000 0.000 0.684 9 G C -0.893 174.167 174.900 0.266 0.000 1.180 9 G CA -0.830 44.418 45.100 0.248 0.000 1.099 9 G HN 0.453 nan 8.290 nan 0.000 0.476 10 F N 3.631 123.594 119.950 0.021 0.000 2.883 10 F HA 0.537 5.065 4.527 0.000 0.000 0.312 10 F C 1.198 177.004 175.800 0.009 0.000 1.246 10 F CA -0.127 57.822 58.000 -0.085 0.000 1.238 10 F CB 0.120 38.889 39.000 -0.386 0.000 1.195 10 F HN 0.659 nan 8.300 nan 0.000 0.526 11 G N 0.580 109.390 108.800 0.016 0.000 2.630 11 G HA2 0.143 4.104 3.960 0.000 0.000 0.223 11 G HA3 0.143 4.104 3.960 0.000 0.000 0.223 11 G C 1.146 176.001 174.900 -0.074 0.000 1.434 11 G CA -0.322 44.787 45.100 0.016 0.000 1.057 11 G HN 0.079 nan 8.290 nan 0.000 0.570 12 R N -0.714 119.789 120.500 0.005 0.000 2.122 12 R HA -0.127 4.213 4.340 0.000 0.000 0.236 12 R C 2.573 178.873 176.300 0.000 0.000 1.129 12 R CA 1.179 57.288 56.100 0.015 0.000 0.925 12 R CB -1.066 29.279 30.300 0.076 0.000 0.850 12 R HN 0.487 nan 8.270 nan 0.000 0.431 13 I N -0.158 120.436 120.570 0.040 0.000 2.118 13 I HA -0.209 3.962 4.170 0.000 0.000 0.241 13 I C 2.463 178.589 176.117 0.015 0.000 1.070 13 I CA 1.858 63.199 61.300 0.068 0.000 1.327 13 I CB -2.050 36.015 38.000 0.108 0.000 1.034 13 I HN 0.252 nan 8.210 nan 0.000 0.405 14 G N 1.014 109.802 108.800 -0.020 0.000 2.514 14 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 14 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 14 G C 1.875 176.657 174.900 -0.198 0.000 1.198 14 G CA 0.755 45.834 45.100 -0.036 0.000 0.780 14 G HN 0.320 nan 8.290 nan 0.000 0.565 15 R N -0.647 119.503 120.500 -0.584 0.000 2.094 15 R HA -0.088 4.252 4.340 0.000 0.000 0.239 15 R C 2.805 179.028 176.300 -0.128 0.000 1.137 15 R CA 1.644 57.386 56.100 -0.597 0.000 0.943 15 R CB -0.510 29.448 30.300 -0.569 0.000 0.850 15 R HN 0.289 nan 8.270 nan 0.000 0.433 16 M N 0.322 119.869 119.600 -0.088 0.000 2.089 16 M HA -0.194 4.286 4.480 0.000 0.000 0.257 16 M C 2.450 178.665 176.300 -0.141 0.000 1.071 16 M CA 1.634 56.898 55.300 -0.061 0.000 1.096 16 M CB -0.881 31.720 32.600 0.001 0.000 1.330 16 M HN 0.037 nan 8.290 nan 0.000 0.403 17 V N -0.285 119.576 119.914 -0.088 0.000 2.295 17 V HA -0.272 3.848 4.120 0.000 0.000 0.246 17 V C 2.210 178.243 176.094 -0.102 0.000 1.049 17 V CA 1.865 64.092 62.300 -0.121 0.000 1.024 17 V CB -0.928 30.868 31.823 -0.046 0.000 0.648 17 V HN 0.295 nan 8.190 nan 0.000 0.447 18 F N 1.087 120.975 119.950 -0.103 0.000 2.134 18 F HA -0.214 4.313 4.527 0.000 0.000 0.299 18 F C 2.488 178.204 175.800 -0.141 0.000 1.097 18 F CA 1.895 59.862 58.000 -0.055 0.000 1.264 18 F CB -0.383 38.707 39.000 0.150 0.000 1.001 18 F HN 0.194 nan 8.300 nan 0.000 0.479 19 Q N -0.140 119.534 119.800 -0.209 0.000 2.167 19 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 19 Q C 2.468 178.234 176.000 -0.391 0.000 0.970 19 Q CA 1.193 56.853 55.803 -0.238 0.000 0.855 19 Q CB -0.477 28.302 28.738 0.068 0.000 0.911 19 Q HN 0.519 nan 8.270 nan 0.000 0.438 20 A N 1.180 123.682 122.820 -0.531 0.000 1.902 20 A HA -0.183 4.137 4.320 0.000 0.000 0.217 20 A C 2.041 179.219 177.584 -0.678 0.000 1.181 20 A CA 1.131 52.661 52.037 -0.844 0.000 0.623 20 A CB -0.608 17.824 19.000 -0.946 0.000 0.818 20 A HN 0.282 nan 8.150 nan 0.000 0.443 21 I N -0.410 119.830 120.570 -0.550 0.000 2.113 21 I HA -0.357 3.814 4.170 0.000 0.000 0.238 21 I C 2.614 178.436 176.117 -0.493 0.000 1.070 21 I CA 1.522 62.536 61.300 -0.475 0.000 1.332 21 I CB -0.751 36.988 38.000 -0.434 0.000 1.044 21 I HN 0.395 nan 8.210 nan 0.000 0.402 22 C N 0.530 119.413 119.300 -0.696 0.000 2.413 22 C HA -0.231 4.230 4.460 0.000 0.000 0.276 22 C C 2.605 177.368 174.990 -0.378 0.000 1.236 22 C CA 1.231 59.810 59.018 -0.732 0.000 1.735 22 C CB -1.187 25.691 27.740 -1.435 0.000 2.031 22 C HN 0.582 nan 8.230 nan 0.000 0.474 23 D N 0.234 120.505 120.400 -0.215 0.000 2.133 23 D HA -0.186 4.454 4.640 0.000 0.000 0.195 23 D C 2.142 178.445 176.300 0.005 0.000 0.997 23 D CA 1.439 55.480 54.000 0.068 0.000 0.840 23 D CB -0.264 40.629 40.800 0.154 0.000 0.947 23 D HN 0.579 nan 8.370 nan 0.000 0.452 24 Q N -1.022 118.701 119.800 -0.129 0.000 2.515 24 Q HA 0.101 4.441 4.340 0.000 0.000 0.212 24 Q C 1.203 177.150 176.000 -0.089 0.000 0.970 24 Q CA 0.569 56.316 55.803 -0.094 0.000 0.941 24 Q CB 0.231 28.866 28.738 -0.171 0.000 0.998 24 Q HN 0.459 nan 8.270 nan 0.000 0.518 25 G N 0.665 109.397 108.800 -0.113 0.000 2.198 25 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 25 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 25 G C 0.371 175.193 174.900 -0.131 0.000 1.025 25 G CA 0.118 45.158 45.100 -0.100 0.000 0.769 25 G HN 0.259 nan 8.290 nan 0.000 0.507 26 L N -0.403 120.710 121.223 -0.183 0.000 2.307 26 L HA 0.437 4.777 4.340 0.000 0.000 0.211 26 L C 1.689 178.427 176.870 -0.221 0.000 1.099 26 L CA -0.028 54.701 54.840 -0.185 0.000 0.816 26 L CB -0.266 41.673 42.059 -0.201 0.000 0.952 26 L HN 0.468 nan 8.230 nan 0.000 0.455 27 I N 0.638 121.043 120.570 -0.274 0.000 2.821 27 I HA 0.266 4.436 4.170 0.000 0.000 0.294 27 I C 1.373 177.298 176.117 -0.320 0.000 1.210 27 I CA 1.155 62.264 61.300 -0.318 0.000 1.430 27 I CB -0.224 37.579 38.000 -0.328 0.000 1.356 27 I HN 0.429 nan 8.210 nan 0.000 0.563 28 G N 4.177 112.665 108.800 -0.520 0.000 4.890 28 G HA2 -0.406 3.554 3.960 0.000 0.000 0.221 28 G HA3 -0.406 3.554 3.960 0.000 0.000 0.221 28 G C 0.911 175.686 174.900 -0.209 0.000 1.472 28 G CA 0.943 45.790 45.100 -0.422 0.000 0.962 28 G HN 0.931 nan 8.290 nan 0.000 0.671 29 T N -1.086 113.382 114.554 -0.144 0.000 2.564 29 T HA 0.078 4.428 4.350 0.000 0.000 0.259 29 T C 1.865 176.505 174.700 -0.100 0.000 1.087 29 T CA 2.056 64.099 62.100 -0.094 0.000 1.184 29 T CB -0.377 68.447 68.868 -0.075 0.000 0.864 29 T HN 0.426 nan 8.240 nan 0.000 0.403 30 E N 1.120 121.251 120.200 -0.116 0.000 2.021 30 E HA 0.223 4.574 4.350 0.000 0.000 0.189 30 E C 0.927 177.449 176.600 -0.131 0.000 0.980 30 E CA 0.554 56.886 56.400 -0.114 0.000 0.803 30 E CB -0.028 29.601 29.700 -0.118 0.000 0.766 30 E HN 0.585 nan 8.360 nan 0.000 0.449 31 I N 1.628 122.101 120.570 -0.163 0.000 2.441 31 I HA 0.146 4.316 4.170 0.000 0.000 0.295 31 I C -0.120 175.885 176.117 -0.187 0.000 0.994 31 I CA -0.604 60.601 61.300 -0.158 0.000 1.144 31 I CB 1.633 39.535 38.000 -0.165 0.000 1.314 31 I HN -0.185 nan 8.210 nan 0.000 0.445 32 D N 6.531 126.867 120.400 -0.105 0.000 2.472 32 D HA 0.183 4.823 4.640 0.000 0.000 0.234 32 D C -0.690 175.674 176.300 0.107 0.000 1.088 32 D CA -0.387 53.581 54.000 -0.052 0.000 0.882 32 D CB 1.536 42.371 40.800 0.060 0.000 1.037 32 D HN 0.113 nan 8.370 nan 0.000 0.520 33 V N 5.451 125.477 119.914 0.188 0.000 2.302 33 V HA -0.020 4.101 4.120 0.000 0.000 0.244 33 V C 1.929 178.160 176.094 0.228 0.000 1.160 33 V CA -0.262 62.169 62.300 0.218 0.000 1.127 33 V CB 0.563 32.579 31.823 0.322 0.000 1.253 33 V HN 0.434 nan 8.190 nan 0.000 0.496 34 V N 3.529 123.540 119.914 0.161 0.000 2.332 34 V HA -0.073 4.047 4.120 0.000 0.000 0.248 34 V C 1.108 177.236 176.094 0.057 0.000 1.055 34 V CA 2.052 64.421 62.300 0.114 0.000 1.038 34 V CB -0.598 31.300 31.823 0.124 0.000 0.651 34 V HN 0.965 nan 8.190 nan 0.000 0.450 35 A N -1.268 121.587 122.820 0.058 0.000 2.566 35 A HA 0.662 4.982 4.320 0.000 0.000 0.290 35 A C -1.200 176.353 177.584 -0.053 0.000 1.071 35 A CA 0.116 52.144 52.037 -0.016 0.000 0.658 35 A CB 1.516 20.535 19.000 0.032 0.000 1.285 35 A HN 0.817 nan 8.150 nan 0.000 0.427 36 V N -1.401 118.391 119.914 -0.202 0.000 2.735 36 V HA 0.902 5.022 4.120 0.000 0.000 0.310 36 V C -0.680 175.316 176.094 -0.162 0.000 1.061 36 V CA -0.799 61.321 62.300 -0.301 0.000 0.913 36 V CB 1.250 32.490 31.823 -0.973 0.000 1.005 36 V HN 1.082 nan 8.190 nan 0.000 0.428 37 V N 3.291 123.201 119.914 -0.006 0.000 2.495 37 V HA 0.755 4.876 4.120 0.000 0.000 0.298 37 V C -0.501 175.665 176.094 0.121 0.000 1.031 37 V CA -0.093 62.237 62.300 0.051 0.000 0.871 37 V CB 1.410 33.285 31.823 0.087 0.000 0.988 37 V HN 1.141 nan 8.190 nan 0.000 0.432 38 D N 2.591 123.085 120.400 0.156 0.000 2.671 38 D HA 0.268 4.909 4.640 0.000 0.000 0.273 38 D C 0.605 177.032 176.300 0.213 0.000 1.264 38 D CA -0.557 53.587 54.000 0.239 0.000 0.788 38 D CB 2.116 43.144 40.800 0.379 0.000 1.324 38 D HN 0.287 nan 8.370 nan 0.000 0.424 39 M N 0.022 119.744 119.600 0.204 0.000 2.435 39 M HA -0.059 4.421 4.480 0.000 0.000 0.262 39 M C 1.039 177.414 176.300 0.125 0.000 1.065 39 M CA 1.180 56.567 55.300 0.144 0.000 1.076 39 M CB -1.037 31.640 32.600 0.130 0.000 1.403 39 M HN 0.188 nan 8.290 nan 0.000 0.454 40 S N -0.299 115.509 115.700 0.180 0.000 2.599 40 S HA 0.476 4.947 4.470 0.000 0.000 0.287 40 S C 0.556 175.236 174.600 0.132 0.000 1.105 40 S CA -0.442 57.816 58.200 0.097 0.000 0.899 40 S CB 1.755 64.965 63.200 0.016 0.000 1.100 40 S HN 0.367 nan 8.310 nan 0.000 0.482 41 T N -0.088 114.481 114.554 0.026 0.000 3.200 41 T HA 0.290 4.640 4.350 0.000 0.000 0.284 41 T C 0.149 174.816 174.700 -0.055 0.000 1.009 41 T CA -0.408 61.728 62.100 0.059 0.000 0.907 41 T CB -0.441 68.454 68.868 0.045 0.000 1.120 41 T HN 0.446 nan 8.240 nan 0.000 0.534 42 N N 2.080 120.652 118.700 -0.214 0.000 2.498 42 N HA 0.272 5.013 4.740 0.000 0.000 0.277 42 N C 1.478 176.825 175.510 -0.272 0.000 1.208 42 N CA 0.334 53.260 53.050 -0.206 0.000 1.029 42 N CB 0.658 39.028 38.487 -0.195 0.000 1.403 42 N HN 0.489 nan 8.380 nan 0.000 0.500 43 A N 3.699 126.485 122.820 -0.058 0.000 1.986 43 A HA -0.185 4.135 4.320 0.000 0.000 0.220 43 A C 1.898 179.554 177.584 0.120 0.000 1.171 43 A CA 1.356 53.454 52.037 0.101 0.000 0.640 43 A CB -0.257 18.813 19.000 0.117 0.000 0.811 43 A HN 0.759 nan 8.150 nan 0.000 0.451 44 E N -1.770 118.477 120.200 0.079 0.000 2.118 44 E HA -0.229 4.121 4.350 0.000 0.000 0.195 44 E C 1.880 178.606 176.600 0.209 0.000 0.992 44 E CA 1.495 57.974 56.400 0.131 0.000 0.804 44 E CB -0.313 29.442 29.700 0.091 0.000 0.741 44 E HN 0.806 nan 8.360 nan 0.000 0.458 45 Y N 0.559 120.851 120.300 -0.014 0.000 2.200 45 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 45 Y C 1.855 177.909 175.900 0.257 0.000 1.137 45 Y CA 1.112 59.245 58.100 0.055 0.000 1.163 45 Y CB -0.265 38.122 38.460 -0.121 0.000 0.988 45 Y HN -0.071 nan 8.280 nan 0.000 0.518 46 F N -0.130 119.947 119.950 0.211 0.000 2.134 46 F HA -0.118 4.410 4.527 0.000 0.000 0.299 46 F C 2.650 178.551 175.800 0.169 0.000 1.097 46 F CA 0.941 59.051 58.000 0.183 0.000 1.264 46 F CB -1.550 37.606 39.000 0.259 0.000 1.001 46 F HN 0.118 nan 8.300 nan 0.000 0.479 47 A N -0.568 122.472 122.820 0.368 0.000 1.883 47 A HA -0.274 4.046 4.320 0.000 0.000 0.217 47 A C 2.161 179.879 177.584 0.223 0.000 1.186 47 A CA 1.706 53.909 52.037 0.276 0.000 0.624 47 A CB -1.594 17.546 19.000 0.234 0.000 0.822 47 A HN 0.457 nan 8.150 nan 0.000 0.444 48 Y N 0.672 121.054 120.300 0.136 0.000 2.053 48 Y HA -0.303 4.248 4.550 0.000 0.000 0.277 48 Y C 2.465 178.434 175.900 0.115 0.000 1.159 48 Y CA 2.433 60.625 58.100 0.153 0.000 1.125 48 Y CB -0.736 37.799 38.460 0.126 0.000 0.969 48 Y HN 0.452 nan 8.280 nan 0.000 0.492 49 Q N -0.624 119.073 119.800 -0.172 0.000 2.181 49 Q HA -0.219 4.122 4.340 0.000 0.000 0.205 49 Q C 2.293 178.222 176.000 -0.118 0.000 0.980 49 Q CA 1.963 57.615 55.803 -0.251 0.000 0.862 49 Q CB -0.183 28.473 28.738 -0.136 0.000 0.905 49 Q HN 0.598 nan 8.270 nan 0.000 0.429 50 M N -0.343 119.264 119.600 0.011 0.000 2.334 50 M HA -0.062 4.418 4.480 0.000 0.000 0.266 50 M C 1.595 177.871 176.300 -0.040 0.000 1.082 50 M CA 1.015 56.364 55.300 0.081 0.000 1.141 50 M CB 0.208 32.968 32.600 0.268 0.000 1.380 50 M HN -0.016 nan 8.290 nan 0.000 0.440 51 K N -0.600 119.695 120.400 -0.177 0.000 2.365 51 K HA 0.016 4.336 4.320 0.000 0.000 0.197 51 K C -0.162 175.981 176.600 -0.762 0.000 1.042 51 K CA 0.651 56.670 56.287 -0.447 0.000 0.987 51 K CB 0.229 32.430 32.500 -0.499 0.000 0.779 51 K HN 0.343 nan 8.250 nan 0.000 0.484 52 H N 0.162 119.128 119.070 -0.174 0.000 2.924 52 H HA 0.213 4.769 4.556 0.000 0.000 0.333 52 H C -1.376 173.855 175.328 -0.161 0.000 0.979 52 H CA -0.616 55.322 56.048 -0.184 0.000 1.326 52 H CB 1.481 31.078 29.762 -0.275 0.000 1.600 52 H HN 0.010 nan 8.280 nan 0.000 0.520 53 D N 2.419 122.828 120.400 0.015 0.000 2.549 53 D HA 0.120 4.760 4.640 0.000 0.000 0.251 53 D C 0.687 176.988 176.300 0.003 0.000 1.153 53 D CA -0.400 53.617 54.000 0.028 0.000 0.861 53 D CB 1.876 42.737 40.800 0.100 0.000 1.207 53 D HN 0.398 nan 8.370 nan 0.000 0.543 54 T N 2.010 116.561 114.554 -0.004 0.000 2.721 54 T HA -0.117 4.234 4.350 0.000 0.000 0.268 54 T C 1.768 176.417 174.700 -0.086 0.000 1.038 54 T CA 1.195 63.282 62.100 -0.023 0.000 1.145 54 T CB 0.315 69.184 68.868 0.001 0.000 0.858 54 T HN 0.312 nan 8.240 nan 0.000 0.459 55 V N -0.071 119.744 119.914 -0.166 0.000 2.581 55 V HA 0.027 4.147 4.120 0.000 0.000 0.240 55 V C 1.935 177.757 176.094 -0.455 0.000 1.054 55 V CA 0.874 62.962 62.300 -0.354 0.000 1.076 55 V CB -0.274 31.222 31.823 -0.546 0.000 0.748 55 V HN 0.497 nan 8.190 nan 0.000 0.474 56 H N 0.218 119.244 119.070 -0.073 0.000 2.539 56 H HA 0.388 4.944 4.556 0.000 0.000 0.269 56 H C 1.436 176.675 175.328 -0.148 0.000 0.980 56 H CA 0.811 56.759 56.048 -0.166 0.000 1.152 56 H CB 0.159 29.845 29.762 -0.127 0.000 1.407 56 H HN 0.480 nan 8.280 nan 0.000 0.564 57 G N 1.522 110.304 108.800 -0.030 0.000 2.562 57 G HA2 -0.319 3.642 3.960 0.000 0.000 0.250 57 G HA3 -0.319 3.642 3.960 0.000 0.000 0.250 57 G C -0.126 174.751 174.900 -0.037 0.000 1.269 57 G CA -0.180 44.897 45.100 -0.038 0.000 0.919 57 G HN 0.405 nan 8.290 nan 0.000 0.574 58 R N 1.872 122.332 120.500 -0.067 0.000 2.459 58 R HA 0.593 4.933 4.340 0.000 0.000 0.281 58 R C -1.551 174.649 176.300 -0.167 0.000 1.050 58 R CA -0.831 55.195 56.100 -0.123 0.000 1.055 58 R CB 0.795 31.031 30.300 -0.106 0.000 1.045 58 R HN 0.593 nan 8.270 nan 0.000 0.495 59 P HA 0.116 nan 4.420 nan 0.000 0.277 59 P C -0.810 176.205 177.300 -0.475 0.000 1.240 59 P CA -0.322 62.454 63.100 -0.540 0.000 0.798 59 P CB 0.918 31.955 31.700 -1.104 0.000 0.979 60 K N 0.806 120.982 120.400 -0.374 0.000 2.444 60 K HA 0.079 4.400 4.320 0.000 0.000 0.193 60 K C 0.647 177.206 176.600 -0.068 0.000 1.024 60 K CA 0.500 56.710 56.287 -0.128 0.000 1.077 60 K CB -0.575 31.943 32.500 0.030 0.000 0.833 60 K HN 0.602 nan 8.250 nan 0.000 0.517 61 Y N -0.905 119.402 120.300 0.011 0.000 2.621 61 Y HA 0.513 5.063 4.550 0.000 0.000 0.334 61 Y C 0.264 176.177 175.900 0.022 0.000 1.074 61 Y CA -1.750 56.357 58.100 0.011 0.000 1.149 61 Y CB 0.178 38.636 38.460 -0.002 0.000 1.302 61 Y HN -0.125 nan 8.280 nan 0.000 0.501 62 T N -0.208 114.481 114.554 0.225 0.000 2.845 62 T HA 0.674 5.024 4.350 0.000 0.000 0.288 62 T C -0.779 174.069 174.700 0.248 0.000 0.980 62 T CA -0.633 61.560 62.100 0.154 0.000 1.071 62 T CB 0.971 69.906 68.868 0.112 0.000 0.941 62 T HN 0.629 nan 8.240 nan 0.000 0.487 63 V N 3.086 123.116 119.914 0.193 0.000 2.531 63 V HA 0.641 4.761 4.120 0.000 0.000 0.301 63 V C -0.187 176.004 176.094 0.163 0.000 1.034 63 V CA -0.743 61.694 62.300 0.228 0.000 0.865 63 V CB 1.423 33.408 31.823 0.269 0.000 0.995 63 V HN 1.081 nan 8.190 nan 0.000 0.424 64 E N 3.106 123.401 120.200 0.157 0.000 2.340 64 E HA 0.792 5.143 4.350 0.000 0.000 0.273 64 E C -1.202 175.472 176.600 0.123 0.000 0.891 64 E CA -0.808 55.668 56.400 0.126 0.000 0.757 64 E CB 2.404 32.164 29.700 0.100 0.000 1.231 64 E HN 0.815 nan 8.360 nan 0.000 0.439 65 A N 3.002 125.889 122.820 0.112 0.000 2.288 65 A HA 0.651 4.971 4.320 0.000 0.000 0.320 65 A C -0.378 177.248 177.584 0.071 0.000 1.217 65 A CA -0.445 51.653 52.037 0.101 0.000 0.840 65 A CB 0.739 19.808 19.000 0.114 0.000 1.179 65 A HN 0.493 nan 8.150 nan 0.000 0.504 66 V N -0.079 119.869 119.914 0.056 0.000 3.145 66 V HA 0.714 4.834 4.120 0.000 0.000 0.311 66 V C -0.604 175.507 176.094 0.028 0.000 1.238 66 V CA -1.234 61.090 62.300 0.039 0.000 1.066 66 V CB 1.621 33.463 31.823 0.032 0.000 1.144 66 V HN 0.750 nan 8.190 nan 0.000 0.465 67 K N 0.835 121.246 120.400 0.020 0.000 2.206 67 K HA 0.449 4.769 4.320 0.000 0.000 0.264 67 K C 1.153 177.757 176.600 0.006 0.000 0.967 67 K CA 0.179 56.473 56.287 0.012 0.000 0.844 67 K CB 1.880 34.386 32.500 0.010 0.000 1.099 67 K HN 0.901 nan 8.250 nan 0.000 0.441 68 S N 0.991 116.692 115.700 0.002 0.000 2.370 68 S HA -0.103 4.368 4.470 0.000 0.000 0.226 68 S C 0.711 175.310 174.600 -0.003 0.000 1.033 68 S CA 0.692 58.890 58.200 -0.004 0.000 1.011 68 S CB 0.024 63.219 63.200 -0.007 0.000 0.852 68 S HN 0.407 nan 8.310 nan 0.000 0.457 69 S N 2.050 117.750 115.700 -0.001 0.000 2.538 69 S HA 0.501 4.971 4.470 0.000 0.000 0.288 69 S C -2.443 172.157 174.600 0.001 0.000 1.108 69 S CA -1.308 56.892 58.200 -0.001 0.000 0.971 69 S CB 2.243 65.441 63.200 -0.003 0.000 1.041 69 S HN 0.190 nan 8.310 nan 0.000 0.483 70 P HA -0.021 nan 4.420 nan 0.000 0.236 70 P C 0.616 177.917 177.300 0.002 0.000 1.172 70 P CA 0.697 63.800 63.100 0.004 0.000 0.759 70 P CB 0.019 31.722 31.700 0.004 0.000 0.843 71 S N 0.030 115.730 115.700 0.000 0.000 2.387 71 S HA -0.002 4.468 4.470 0.000 0.000 0.221 71 S C 1.227 175.826 174.600 -0.002 0.000 1.041 71 S CA 0.265 58.465 58.200 -0.001 0.000 0.959 71 S CB -1.055 62.143 63.200 -0.003 0.000 0.843 71 S HN 0.206 nan 8.310 nan 0.000 0.488 72 V N 3.377 123.289 119.914 -0.002 0.000 2.814 72 V HA 0.051 4.171 4.120 0.000 0.000 0.307 72 V C 1.552 177.644 176.094 -0.003 0.000 1.089 72 V CA 0.026 62.324 62.300 -0.003 0.000 1.212 72 V CB 0.441 32.263 31.823 -0.003 0.000 0.912 72 V HN 0.494 nan 8.190 nan 0.000 0.497 73 E N 3.702 123.899 120.200 -0.006 0.000 2.112 73 E HA -0.039 4.311 4.350 0.000 0.000 0.190 73 E C 0.884 177.480 176.600 -0.006 0.000 0.979 73 E CA 1.318 57.714 56.400 -0.006 0.000 0.814 73 E CB -0.496 29.198 29.700 -0.010 0.000 0.762 73 E HN 1.029 nan 8.360 nan 0.000 0.460 74 T N -0.957 113.592 114.554 -0.008 0.000 2.812 74 T HA 0.734 5.084 4.350 0.000 0.000 0.282 74 T C 0.050 174.748 174.700 -0.003 0.000 0.990 74 T CA -0.401 61.694 62.100 -0.009 0.000 0.960 74 T CB 1.845 70.700 68.868 -0.022 0.000 0.948 74 T HN 0.362 nan 8.240 nan 0.000 0.438 75 A N 3.280 126.105 122.820 0.008 0.000 2.609 75 A HA 0.289 4.609 4.320 0.000 0.000 0.232 75 A C 1.027 178.620 177.584 0.016 0.000 1.041 75 A CA 0.397 52.445 52.037 0.018 0.000 0.753 75 A CB -0.133 18.888 19.000 0.036 0.000 0.966 75 A HN 1.007 nan 8.150 nan 0.000 0.510 76 D N 0.332 120.744 120.400 0.020 0.000 2.594 76 D HA 0.262 4.902 4.640 0.000 0.000 0.256 76 D C -0.568 175.748 176.300 0.027 0.000 1.393 76 D CA 0.031 54.045 54.000 0.024 0.000 0.797 76 D CB -0.376 40.430 40.800 0.010 0.000 1.110 76 D HN 0.202 nan 8.370 nan 0.000 0.495 77 V N 0.934 120.866 119.914 0.029 0.000 2.709 77 V HA 0.401 4.522 4.120 0.000 0.000 0.308 77 V C -0.886 175.229 176.094 0.035 0.000 1.062 77 V CA -0.862 61.446 62.300 0.013 0.000 0.901 77 V CB 2.361 34.183 31.823 -0.002 0.000 1.003 77 V HN 0.004 nan 8.190 nan 0.000 0.425 78 L N 4.497 125.730 121.223 0.016 0.000 2.309 78 L HA 0.674 5.014 4.340 0.000 0.000 0.282 78 L C -0.297 176.607 176.870 0.056 0.000 1.036 78 L CA -0.086 54.786 54.840 0.053 0.000 0.806 78 L CB 1.962 44.029 42.059 0.013 0.000 1.220 78 L HN 0.478 nan 8.230 nan 0.000 0.429 79 V N 4.913 124.887 119.914 0.100 0.000 2.340 79 V HA 0.384 4.504 4.120 0.000 0.000 0.277 79 V C -0.435 175.752 176.094 0.156 0.000 1.017 79 V CA -0.706 61.655 62.300 0.101 0.000 0.820 79 V CB 1.570 33.438 31.823 0.074 0.000 1.028 79 V HN 0.405 nan 8.190 nan 0.000 0.436 80 V N 4.741 124.772 119.914 0.195 0.000 2.370 80 V HA 0.409 4.529 4.120 0.000 0.000 0.279 80 V C 0.841 177.026 176.094 0.152 0.000 1.029 80 V CA -0.679 61.741 62.300 0.201 0.000 0.870 80 V CB 1.283 33.223 31.823 0.194 0.000 0.984 80 V HN 0.963 nan 8.190 nan 0.000 0.451 81 N N 4.394 123.178 118.700 0.141 0.000 2.701 81 N HA -0.261 4.479 4.740 0.000 0.000 0.250 81 N C 1.246 176.818 175.510 0.102 0.000 1.046 81 N CA 1.542 54.656 53.050 0.107 0.000 0.733 81 N CB -0.931 37.598 38.487 0.070 0.000 0.973 81 N HN 1.399 nan 8.380 nan 0.000 0.541 82 G N -1.206 107.658 108.800 0.108 0.000 2.383 82 G HA2 -0.378 3.582 3.960 0.000 0.000 0.229 82 G HA3 -0.378 3.582 3.960 0.000 0.000 0.229 82 G C 0.019 174.985 174.900 0.110 0.000 1.089 82 G CA 0.586 45.742 45.100 0.094 0.000 0.640 82 G HN 0.797 nan 8.290 nan 0.000 0.510 83 H N 2.378 121.473 119.070 0.042 0.000 2.928 83 H HA 0.562 5.118 4.556 0.000 0.000 0.338 83 H C 0.895 176.257 175.328 0.056 0.000 1.047 83 H CA 0.422 56.495 56.048 0.043 0.000 1.435 83 H CB 0.312 30.097 29.762 0.039 0.000 1.428 83 H HN 0.407 nan 8.280 nan 0.000 0.590 84 R N 4.660 124.877 120.500 -0.472 0.000 2.265 84 R HA 0.326 4.666 4.340 0.000 0.000 0.319 84 R C -0.762 175.335 176.300 -0.339 0.000 1.006 84 R CA -0.810 55.115 56.100 -0.290 0.000 0.880 84 R CB 0.802 30.984 30.300 -0.198 0.000 1.077 84 R HN 0.496 nan 8.270 nan 0.000 0.454 85 I N 3.120 123.602 120.570 -0.146 0.000 2.418 85 I HA 0.216 4.386 4.170 0.000 0.000 0.287 85 I C 0.049 176.095 176.117 -0.118 0.000 1.008 85 I CA -0.550 60.675 61.300 -0.126 0.000 1.104 85 I CB 1.591 39.500 38.000 -0.152 0.000 1.264 85 I HN 0.137 nan 8.210 nan 0.000 0.438 86 K N 4.045 124.386 120.400 -0.098 0.000 2.298 86 K HA 0.334 4.654 4.320 0.000 0.000 0.280 86 K C -0.971 175.572 176.600 -0.094 0.000 1.032 86 K CA -0.274 55.969 56.287 -0.072 0.000 0.958 86 K CB 1.076 33.548 32.500 -0.046 0.000 0.978 86 K HN 0.610 nan 8.250 nan 0.000 0.472 87 C N 4.210 123.480 119.300 -0.049 0.000 2.176 87 C HA 0.285 4.745 4.460 0.000 0.000 0.329 87 C C 0.505 175.497 174.990 0.004 0.000 1.113 87 C CA -1.022 57.988 59.018 -0.012 0.000 1.562 87 C CB -0.633 27.176 27.740 0.115 0.000 2.040 87 C HN 0.374 nan 8.230 nan 0.000 0.460 88 V N 3.220 123.117 119.914 -0.028 0.000 2.743 88 V HA 0.345 4.465 4.120 0.000 0.000 0.301 88 V C 0.274 176.364 176.094 -0.007 0.000 1.057 88 V CA -0.636 61.640 62.300 -0.040 0.000 1.006 88 V CB 1.492 33.251 31.823 -0.106 0.000 1.024 88 V HN 0.686 nan 8.190 nan 0.000 0.473 89 K N 3.118 123.508 120.400 -0.017 0.000 2.368 89 K HA 0.491 4.811 4.320 0.000 0.000 0.282 89 K C 0.100 176.698 176.600 -0.003 0.000 1.035 89 K CA 0.302 56.593 56.287 0.006 0.000 0.973 89 K CB 0.605 33.101 32.500 -0.007 0.000 0.957 89 K HN 0.874 nan 8.250 nan 0.000 0.474 90 A N 4.003 126.849 122.820 0.044 0.000 2.406 90 A HA 0.271 4.591 4.320 0.000 0.000 0.243 90 A C -0.496 177.111 177.584 0.037 0.000 1.082 90 A CA -0.092 51.983 52.037 0.063 0.000 0.786 90 A CB 0.234 19.306 19.000 0.120 0.000 1.029 90 A HN 0.721 nan 8.150 nan 0.000 0.495 91 Q N -0.527 119.302 119.800 0.048 0.000 2.413 91 Q HA 0.371 4.711 4.340 0.000 0.000 0.276 91 Q C 0.601 176.651 176.000 0.083 0.000 1.099 91 Q CA -0.719 55.099 55.803 0.024 0.000 0.814 91 Q CB 1.832 30.543 28.738 -0.046 0.000 1.379 91 Q HN 0.832 nan 8.270 nan 0.000 0.436 92 R N 0.365 120.906 120.500 0.069 0.000 2.090 92 R HA -0.018 4.322 4.340 0.000 0.000 0.228 92 R C 0.294 176.662 176.300 0.113 0.000 1.110 92 R CA 0.827 57.000 56.100 0.121 0.000 0.973 92 R CB 0.206 30.555 30.300 0.080 0.000 0.869 92 R HN 0.426 nan 8.270 nan 0.000 0.440 93 N N 0.066 118.759 118.700 -0.011 0.000 2.407 93 N HA 0.164 4.904 4.740 0.000 0.000 0.277 93 N C -2.264 173.102 175.510 -0.239 0.000 0.995 93 N CA -2.205 50.769 53.050 -0.126 0.000 0.903 93 N CB 1.956 40.397 38.487 -0.078 0.000 1.218 93 N HN -0.318 nan 8.380 nan 0.000 0.487 94 P HA -0.159 nan 4.420 nan 0.000 0.218 94 P C 0.564 177.718 177.300 -0.244 0.000 1.146 94 P CA 1.268 64.047 63.100 -0.536 0.000 0.820 94 P CB 0.218 31.244 31.700 -1.123 0.000 0.778 95 A N -0.558 122.146 122.820 -0.194 0.000 2.067 95 A HA -0.158 4.162 4.320 0.000 0.000 0.219 95 A C 1.689 179.223 177.584 -0.083 0.000 1.158 95 A CA 1.474 53.457 52.037 -0.091 0.000 0.661 95 A CB -0.924 18.030 19.000 -0.077 0.000 0.801 95 A HN 0.117 nan 8.150 nan 0.000 0.452 96 D N -0.336 119.997 120.400 -0.112 0.000 2.340 96 D HA 0.135 4.775 4.640 0.000 0.000 0.220 96 D C 0.114 176.313 176.300 -0.170 0.000 1.039 96 D CA 0.198 54.132 54.000 -0.110 0.000 0.866 96 D CB 0.068 40.816 40.800 -0.087 0.000 0.913 96 D HN 0.379 nan 8.370 nan 0.000 0.523 97 L N 2.723 123.795 121.223 -0.250 0.000 2.331 97 L HA 0.177 4.517 4.340 0.000 0.000 0.278 97 L C -1.567 175.004 176.870 -0.498 0.000 1.106 97 L CA -1.543 52.990 54.840 -0.511 0.000 0.824 97 L CB 1.043 42.565 42.059 -0.896 0.000 1.142 97 L HN -0.262 nan 8.230 nan 0.000 0.443 98 P HA -0.079 nan 4.420 nan 0.000 0.261 98 P C 0.607 177.827 177.300 -0.134 0.000 1.650 98 P CA 0.206 63.172 63.100 -0.223 0.000 0.846 98 P CB -0.222 31.372 31.700 -0.176 0.000 1.758 99 W N 0.845 122.150 121.300 0.009 0.000 2.335 99 W HA -0.115 4.545 4.660 0.001 0.000 0.311 99 W C 2.600 179.115 176.519 -0.006 0.000 1.213 99 W CA 0.914 58.261 57.345 0.004 0.000 1.274 99 W CB -1.141 28.326 29.460 0.012 0.000 1.148 99 W HN 0.142 nan 8.180 nan 0.000 0.498 100 G N 0.380 109.312 108.800 0.220 0.000 2.418 100 G HA2 -0.297 3.664 3.960 0.000 0.000 0.217 100 G HA3 -0.297 3.664 3.960 0.000 0.000 0.217 100 G C 1.415 176.363 174.900 0.080 0.000 1.158 100 G CA 1.199 46.370 45.100 0.119 0.000 0.771 100 G HN 0.239 nan 8.290 nan 0.000 0.545 101 K N 0.076 120.509 120.400 0.056 0.000 2.148 101 K HA 0.096 4.416 4.320 0.000 0.000 0.204 101 K C 2.158 178.782 176.600 0.040 0.000 1.050 101 K CA 0.717 57.021 56.287 0.028 0.000 0.942 101 K CB -0.199 32.298 32.500 -0.005 0.000 0.724 101 K HN 0.364 nan 8.250 nan 0.000 0.446 102 L N -0.469 120.798 121.223 0.073 0.000 2.529 102 L HA 0.174 4.514 4.340 0.000 0.000 0.223 102 L C 1.013 177.946 176.870 0.105 0.000 1.113 102 L CA 0.454 55.347 54.840 0.088 0.000 0.861 102 L CB 0.262 42.397 42.059 0.126 0.000 1.012 102 L HN 0.528 nan 8.230 nan 0.000 0.461 103 G N 0.709 109.576 108.800 0.110 0.000 2.149 103 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 103 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 103 G C -0.018 174.940 174.900 0.096 0.000 1.018 103 G CA -0.079 45.073 45.100 0.087 0.000 0.728 103 G HN 0.078 nan 8.290 nan 0.000 0.508 104 V N 0.826 120.823 119.914 0.138 0.000 2.406 104 V HA 0.337 4.458 4.120 0.000 0.000 0.272 104 V C 0.897 176.964 176.094 -0.046 0.000 1.043 104 V CA 0.037 62.381 62.300 0.073 0.000 0.915 104 V CB 1.516 33.416 31.823 0.129 0.000 0.988 104 V HN 0.298 nan 8.190 nan 0.000 0.466 105 D N 2.523 122.880 120.400 -0.071 0.000 2.369 105 D HA 0.051 4.691 4.640 0.000 0.000 0.231 105 D C -0.092 175.942 176.300 -0.443 0.000 0.967 105 D CA 1.214 55.080 54.000 -0.224 0.000 0.905 105 D CB 0.308 41.007 40.800 -0.169 0.000 1.044 105 D HN 0.540 nan 8.370 nan 0.000 0.487 106 Y N 1.003 121.190 120.300 -0.187 0.000 2.342 106 Y HA 0.393 4.943 4.550 0.000 0.000 0.338 106 Y C 0.036 175.719 175.900 -0.362 0.000 0.965 106 Y CA -0.704 57.264 58.100 -0.220 0.000 1.159 106 Y CB 1.661 40.032 38.460 -0.148 0.000 1.157 106 Y HN -0.365 nan 8.280 nan 0.000 0.486 107 V N 5.588 125.271 119.914 -0.385 0.000 2.435 107 V HA 0.339 4.459 4.120 0.000 0.000 0.290 107 V C 0.094 175.984 176.094 -0.341 0.000 1.030 107 V CA -0.877 61.051 62.300 -0.620 0.000 0.881 107 V CB 1.555 32.697 31.823 -1.135 0.000 0.983 107 V HN 0.614 nan 8.190 nan 0.000 0.445 108 I N 3.895 124.319 120.570 -0.243 0.000 2.287 108 I HA 0.261 4.431 4.170 0.000 0.000 0.290 108 I C 0.212 176.304 176.117 -0.042 0.000 1.069 108 I CA -0.380 60.862 61.300 -0.097 0.000 1.237 108 I CB 1.081 39.059 38.000 -0.038 0.000 1.418 108 I HN 0.594 nan 8.210 nan 0.000 0.481 109 E N 5.609 125.812 120.200 0.004 0.000 2.003 109 E HA 0.114 4.464 4.350 0.000 0.000 0.279 109 E C 0.115 176.820 176.600 0.174 0.000 1.132 109 E CA -0.193 56.295 56.400 0.148 0.000 0.888 109 E CB 0.461 30.313 29.700 0.254 0.000 1.056 109 E HN 0.541 nan 8.360 nan 0.000 0.399 110 S N 1.398 117.209 115.700 0.186 0.000 2.835 110 S HA 0.058 4.529 4.470 0.000 0.000 0.248 110 S C 0.858 175.551 174.600 0.155 0.000 1.070 110 S CA 0.009 58.303 58.200 0.158 0.000 1.090 110 S CB -0.137 63.143 63.200 0.134 0.000 0.978 110 S HN 0.422 nan 8.310 nan 0.000 0.510 111 T N -2.725 111.935 114.554 0.177 0.000 3.057 111 T HA 0.438 4.788 4.350 0.000 0.000 0.254 111 T C 1.807 176.511 174.700 0.008 0.000 1.094 111 T CA 0.906 63.074 62.100 0.113 0.000 1.088 111 T CB -0.402 68.551 68.868 0.142 0.000 0.934 111 T HN 1.378 nan 8.240 nan 0.000 0.497 112 G N 1.364 110.171 108.800 0.012 0.000 2.184 112 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 112 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 112 G C 0.688 175.510 174.900 -0.131 0.000 0.975 112 G CA 0.520 45.604 45.100 -0.026 0.000 0.642 112 G HN 0.569 nan 8.290 nan 0.000 0.536 113 L N -1.245 119.774 121.223 -0.340 0.000 2.554 113 L HA 0.415 4.755 4.340 0.000 0.000 0.225 113 L C 0.788 177.231 176.870 -0.712 0.000 1.104 113 L CA 0.217 54.683 54.840 -0.623 0.000 0.866 113 L CB 0.128 41.599 42.059 -0.979 0.000 1.047 113 L HN 0.160 nan 8.230 nan 0.000 0.468 114 F N -0.811 119.191 119.950 0.087 0.000 2.831 114 F HA 0.166 4.693 4.527 0.000 0.000 0.355 114 F C 1.633 177.484 175.800 0.086 0.000 1.341 114 F CA -0.651 57.398 58.000 0.083 0.000 1.201 114 F CB -0.436 38.626 39.000 0.102 0.000 1.058 114 F HN -0.124 nan 8.300 nan 0.000 0.514 115 T N -4.397 110.245 114.554 0.146 0.000 3.148 115 T HA -0.029 4.322 4.350 0.000 0.000 0.253 115 T C 0.291 175.058 174.700 0.111 0.000 1.134 115 T CA 0.074 62.244 62.100 0.117 0.000 1.051 115 T CB -0.262 68.645 68.868 0.064 0.000 0.959 115 T HN 0.156 nan 8.240 nan 0.000 0.525 116 D N 1.002 121.480 120.400 0.130 0.000 2.280 116 D HA 0.296 4.936 4.640 0.000 0.000 0.243 116 D C 1.218 177.585 176.300 0.112 0.000 1.129 116 D CA -0.582 53.481 54.000 0.105 0.000 0.848 116 D CB 1.498 42.357 40.800 0.098 0.000 1.107 116 D HN -0.018 nan 8.370 nan 0.000 0.471 117 K N 3.357 123.810 120.400 0.089 0.000 2.071 117 K HA -0.246 4.074 4.320 0.000 0.000 0.217 117 K C 1.369 178.019 176.600 0.082 0.000 1.054 117 K CA 1.846 58.185 56.287 0.086 0.000 0.937 117 K CB -0.503 32.040 32.500 0.071 0.000 0.719 117 K HN 0.511 nan 8.250 nan 0.000 0.454 118 L N 0.876 122.141 121.223 0.070 0.000 2.017 118 L HA -0.122 4.218 4.340 0.000 0.000 0.208 118 L C 2.306 179.205 176.870 0.048 0.000 1.073 118 L CA 2.007 56.881 54.840 0.056 0.000 0.745 118 L CB -0.613 41.475 42.059 0.049 0.000 0.894 118 L HN 0.179 nan 8.230 nan 0.000 0.432 119 K N -0.443 120.001 120.400 0.073 0.000 2.057 119 K HA -0.067 4.253 4.320 0.000 0.000 0.206 119 K C 2.193 178.783 176.600 -0.017 0.000 1.050 119 K CA 1.258 57.582 56.287 0.061 0.000 0.935 119 K CB -0.424 32.200 32.500 0.207 0.000 0.715 119 K HN 0.300 nan 8.250 nan 0.000 0.439 120 A N 1.831 124.697 122.820 0.077 0.000 1.972 120 A HA -0.200 4.121 4.320 0.000 0.000 0.219 120 A C 1.749 179.365 177.584 0.055 0.000 1.169 120 A CA 1.391 53.487 52.037 0.098 0.000 0.635 120 A CB -0.375 18.737 19.000 0.185 0.000 0.810 120 A HN 0.312 nan 8.150 nan 0.000 0.446 121 E N -0.473 119.752 120.200 0.042 0.000 2.333 121 E HA -0.109 4.241 4.350 0.000 0.000 0.198 121 E C 1.929 178.526 176.600 -0.005 0.000 1.007 121 E CA 0.410 56.834 56.400 0.040 0.000 0.845 121 E CB -0.333 29.391 29.700 0.041 0.000 0.766 121 E HN 0.657 nan 8.360 nan 0.000 0.507 122 G N 1.023 109.766 108.800 -0.095 0.000 2.450 122 G HA2 -0.277 3.684 3.960 0.000 0.000 0.220 122 G HA3 -0.277 3.684 3.960 0.000 0.000 0.220 122 G C 1.240 176.085 174.900 -0.092 0.000 1.130 122 G CA 0.696 45.706 45.100 -0.150 0.000 0.760 122 G HN 0.319 nan 8.290 nan 0.000 0.557 123 H N 0.428 119.522 119.070 0.039 0.000 2.387 123 H HA 0.029 4.586 4.556 0.000 0.000 0.299 123 H C 2.694 178.090 175.328 0.113 0.000 1.090 123 H CA 1.084 57.227 56.048 0.158 0.000 1.332 123 H CB -0.102 29.674 29.762 0.023 0.000 1.386 123 H HN 0.369 nan 8.280 nan 0.000 0.516 124 I N 0.722 121.371 120.570 0.132 0.000 2.315 124 I HA -0.216 3.954 4.170 0.000 0.000 0.248 124 I C 2.179 178.322 176.117 0.045 0.000 1.117 124 I CA 1.069 62.395 61.300 0.044 0.000 1.404 124 I CB -0.142 37.854 38.000 -0.007 0.000 1.071 124 I HN 0.123 nan 8.210 nan 0.000 0.419 125 K N 0.811 121.236 120.400 0.041 0.000 2.283 125 K HA -0.042 4.278 4.320 0.000 0.000 0.202 125 K C 1.963 178.591 176.600 0.048 0.000 1.048 125 K CA 1.139 57.439 56.287 0.022 0.000 0.948 125 K CB -0.256 32.242 32.500 -0.004 0.000 0.742 125 K HN 0.400 nan 8.250 nan 0.000 0.458 126 G N -0.077 108.793 108.800 0.116 0.000 2.920 126 G HA2 0.090 4.050 3.960 0.000 0.000 0.208 126 G HA3 0.090 4.050 3.960 0.000 0.000 0.208 126 G C 0.848 175.859 174.900 0.185 0.000 1.159 126 G CA 0.529 45.716 45.100 0.145 0.000 0.784 126 G HN 0.409 nan 8.290 nan 0.000 0.535 127 G N -1.641 107.256 108.800 0.161 0.000 2.229 127 G HA2 0.192 4.152 3.960 0.000 0.000 0.189 127 G HA3 0.192 4.152 3.960 0.000 0.000 0.189 127 G C 0.520 175.485 174.900 0.107 0.000 1.000 127 G CA 0.159 45.335 45.100 0.126 0.000 0.663 127 G HN 1.116 nan 8.290 nan 0.000 0.493 128 A N 0.050 122.934 122.820 0.106 0.000 2.296 128 A HA 0.792 5.112 4.320 0.000 0.000 0.264 128 A C 1.187 178.695 177.584 -0.127 0.000 1.097 128 A CA 1.114 53.103 52.037 -0.080 0.000 0.811 128 A CB 0.826 19.657 19.000 -0.283 0.000 1.072 128 A HN 0.411 nan 8.150 nan 0.000 0.495 129 K N -0.606 119.652 120.400 -0.236 0.000 2.216 129 K HA 0.134 4.454 4.320 0.000 0.000 0.207 129 K C -0.092 176.363 176.600 -0.241 0.000 1.041 129 K CA 0.526 56.659 56.287 -0.256 0.000 0.966 129 K CB 0.062 32.354 32.500 -0.347 0.000 0.955 129 K HN 0.517 nan 8.250 nan 0.000 0.468 130 K N 1.116 121.291 120.400 -0.376 0.000 2.328 130 K HA 0.416 4.736 4.320 0.000 0.000 0.246 130 K C -1.234 175.284 176.600 -0.136 0.000 0.955 130 K CA -0.804 55.370 56.287 -0.189 0.000 0.817 130 K CB 2.486 34.863 32.500 -0.206 0.000 1.208 130 K HN -0.061 nan 8.250 nan 0.000 0.432 131 V N 1.529 121.436 119.914 -0.012 0.000 2.638 131 V HA 0.372 4.493 4.120 0.000 0.000 0.306 131 V C -0.692 175.417 176.094 0.025 0.000 1.052 131 V CA -1.000 61.284 62.300 -0.026 0.000 0.885 131 V CB 2.194 34.037 31.823 0.034 0.000 0.999 131 V HN 0.410 nan 8.190 nan 0.000 0.424 132 V N 6.014 125.926 119.914 -0.002 0.000 2.357 132 V HA 0.473 4.593 4.120 0.000 0.000 0.284 132 V C -0.072 176.039 176.094 0.029 0.000 1.018 132 V CA -0.379 61.925 62.300 0.006 0.000 0.841 132 V CB 1.678 33.484 31.823 -0.028 0.000 0.991 132 V HN 0.691 nan 8.190 nan 0.000 0.437 133 I N 4.501 125.108 120.570 0.062 0.000 2.322 133 I HA 0.154 4.324 4.170 0.000 0.000 0.292 133 I C 1.184 177.370 176.117 0.116 0.000 1.060 133 I CA -0.009 61.352 61.300 0.101 0.000 1.309 133 I CB 1.526 39.596 38.000 0.116 0.000 1.415 133 I HN 0.724 nan 8.210 nan 0.000 0.492 134 S N 5.012 120.796 115.700 0.139 0.000 3.120 134 S HA 0.512 4.982 4.470 0.000 0.000 0.259 134 S C 0.226 175.003 174.600 0.296 0.000 1.191 134 S CA -0.285 58.057 58.200 0.237 0.000 1.257 134 S CB -0.452 62.875 63.200 0.211 0.000 0.964 134 S HN 0.761 nan 8.310 nan 0.000 0.473 135 A N 0.510 123.454 122.820 0.206 0.000 2.544 135 A HA 0.706 5.026 4.320 0.000 0.000 0.291 135 A C -3.362 174.269 177.584 0.078 0.000 1.055 135 A CA -1.571 50.528 52.037 0.103 0.000 0.651 135 A CB 0.004 19.041 19.000 0.062 0.000 1.296 135 A HN 0.269 nan 8.150 nan 0.000 0.431 136 P HA 0.407 nan 4.420 nan 0.000 0.266 136 P C -0.350 176.972 177.300 0.037 0.000 1.195 136 P CA 0.615 63.732 63.100 0.027 0.000 0.768 136 P CB 0.862 32.563 31.700 0.002 0.000 0.838 137 A N 2.400 125.242 122.820 0.038 0.000 2.354 137 A HA 0.770 5.090 4.320 0.000 0.000 0.321 137 A C -0.257 177.348 177.584 0.035 0.000 1.125 137 A CA -0.307 51.758 52.037 0.046 0.000 0.799 137 A CB 1.103 20.137 19.000 0.056 0.000 1.293 137 A HN 0.521 nan 8.150 nan 0.000 0.452 138 S N -0.943 114.782 115.700 0.043 0.000 2.634 138 S HA 0.767 5.237 4.470 0.000 0.000 0.296 138 S C 0.487 175.113 174.600 0.043 0.000 1.104 138 S CA 0.039 58.260 58.200 0.036 0.000 0.920 138 S CB 1.434 64.654 63.200 0.032 0.000 1.111 138 S HN 2.650 nan 8.310 nan 0.000 0.493 139 G N -0.366 108.457 108.800 0.037 0.000 2.159 139 G HA2 0.303 4.263 3.960 0.000 0.000 0.227 139 G HA3 0.303 4.263 3.960 0.000 0.000 0.227 139 G C 1.077 176.001 174.900 0.040 0.000 0.986 139 G CA 0.321 45.445 45.100 0.041 0.000 0.651 139 G HN 2.465 nan 8.290 nan 0.000 0.523 140 G N -1.196 107.624 108.800 0.034 0.000 2.203 140 G HA2 0.297 4.258 3.960 0.000 0.000 0.231 140 G HA3 0.297 4.258 3.960 0.000 0.000 0.231 140 G C 0.554 175.476 174.900 0.037 0.000 1.058 140 G CA 0.979 46.098 45.100 0.032 0.000 0.781 140 G HN 2.239 nan 8.290 nan 0.000 0.496 141 A N -0.332 122.509 122.820 0.033 0.000 2.327 141 A HA 0.750 5.071 4.320 0.000 0.000 0.283 141 A C 0.611 178.186 177.584 -0.015 0.000 1.127 141 A CA -0.019 52.037 52.037 0.032 0.000 0.810 141 A CB 0.680 19.708 19.000 0.046 0.000 1.066 141 A HN 0.792 nan 8.150 nan 0.000 0.492 142 K N 1.694 122.054 120.400 -0.066 0.000 2.402 142 K HA 0.220 4.540 4.320 0.000 0.000 0.285 142 K C -0.379 176.139 176.600 -0.137 0.000 1.054 142 K CA 0.706 56.869 56.287 -0.207 0.000 1.001 142 K CB -0.216 31.916 32.500 -0.614 0.000 0.946 142 K HN 0.586 nan 8.250 nan 0.000 0.473 143 T N 5.866 120.353 114.554 -0.111 0.000 2.767 143 T HA 0.496 4.846 4.350 0.000 0.000 0.288 143 T C 0.037 174.676 174.700 -0.101 0.000 0.963 143 T CA -0.492 61.563 62.100 -0.076 0.000 1.019 143 T CB 0.310 69.152 68.868 -0.044 0.000 0.923 143 T HN 0.452 nan 8.240 nan 0.000 0.468 144 I N 2.539 123.051 120.570 -0.097 0.000 2.608 144 I HA 0.475 4.645 4.170 0.000 0.000 0.295 144 I C -0.819 175.231 176.117 -0.111 0.000 1.049 144 I CA -1.186 60.039 61.300 -0.125 0.000 1.063 144 I CB 2.430 40.335 38.000 -0.158 0.000 1.248 144 I HN 0.266 nan 8.210 nan 0.000 0.424 145 V N 6.298 126.138 119.914 -0.124 0.000 2.325 145 V HA 0.293 4.413 4.120 0.000 0.000 0.280 145 V C 0.280 176.287 176.094 -0.145 0.000 1.016 145 V CA -0.750 61.485 62.300 -0.109 0.000 0.818 145 V CB 1.328 33.100 31.823 -0.085 0.000 1.019 145 V HN 0.615 nan 8.190 nan 0.000 0.434 146 M N 3.177 122.682 119.600 -0.158 0.000 2.255 146 M HA 0.150 4.630 4.480 0.000 0.000 0.356 146 M C 1.500 177.723 176.300 -0.129 0.000 1.338 146 M CA 1.556 56.749 55.300 -0.179 0.000 0.962 146 M CB -0.826 31.678 32.600 -0.160 0.000 1.877 146 M HN 1.037 nan 8.290 nan 0.000 0.463 147 G N 2.520 111.245 108.800 -0.126 0.000 2.199 147 G HA2 -0.188 3.773 3.960 0.000 0.000 0.254 147 G HA3 -0.188 3.773 3.960 0.000 0.000 0.254 147 G C 0.496 175.307 174.900 -0.148 0.000 0.982 147 G CA 0.244 45.299 45.100 -0.074 0.000 0.632 147 G HN 0.564 nan 8.290 nan 0.000 0.529 148 V N 0.150 119.935 119.914 -0.215 0.000 3.159 148 V HA 0.267 4.387 4.120 0.000 0.000 0.234 148 V C 1.060 177.018 176.094 -0.225 0.000 1.313 148 V CA 1.414 63.473 62.300 -0.401 0.000 1.271 148 V CB 0.587 32.226 31.823 -0.306 0.000 1.053 148 V HN 0.770 nan 8.190 nan 0.000 0.476 149 N N 0.325 118.949 118.700 -0.126 0.000 2.498 149 N HA -0.026 4.714 4.740 0.000 0.000 0.272 149 N C 1.124 176.493 175.510 -0.235 0.000 1.534 149 N CA 0.048 53.030 53.050 -0.112 0.000 0.873 149 N CB -0.141 38.249 38.487 -0.162 0.000 1.415 149 N HN 0.470 nan 8.380 nan 0.000 0.496 150 Q N 1.002 120.685 119.800 -0.196 0.000 2.291 150 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 150 Q C 1.231 177.134 176.000 -0.161 0.000 0.970 150 Q CA 1.170 56.740 55.803 -0.388 0.000 0.876 150 Q CB -0.945 27.244 28.738 -0.914 0.000 0.935 150 Q HN 0.678 nan 8.270 nan 0.000 0.455 151 H N 0.946 120.003 119.070 -0.020 0.000 2.491 151 H HA 0.052 4.609 4.556 0.001 0.000 0.290 151 H C 0.481 175.905 175.328 0.160 0.000 1.050 151 H CA 1.133 57.271 56.048 0.149 0.000 1.309 151 H CB -0.195 29.621 29.762 0.089 0.000 1.392 151 H HN 0.462 nan 8.280 nan 0.000 0.554 152 E N 0.326 120.235 120.200 -0.486 0.000 2.512 152 E HA -0.059 4.291 4.350 0.000 0.000 0.195 152 E C -0.437 176.213 176.600 0.084 0.000 1.083 152 E CA -0.347 55.912 56.400 -0.235 0.000 0.873 152 E CB -0.122 29.386 29.700 -0.320 0.000 0.897 152 E HN 0.385 nan 8.360 nan 0.000 0.514 153 Y N 1.575 121.914 120.300 0.064 0.000 2.402 153 Y HA 0.127 4.677 4.550 0.000 0.000 0.333 153 Y C -0.268 175.771 175.900 0.231 0.000 1.076 153 Y CA -0.829 57.403 58.100 0.219 0.000 1.299 153 Y CB 1.117 39.724 38.460 0.246 0.000 1.197 153 Y HN -0.279 nan 8.280 nan 0.000 0.517 154 S N 8.545 124.023 115.700 -0.370 0.000 2.520 154 S HA 0.364 4.835 4.470 0.000 0.000 0.324 154 S C -1.867 172.165 174.600 -0.946 0.000 1.069 154 S CA -1.776 56.032 58.200 -0.654 0.000 1.121 154 S CB 0.952 63.758 63.200 -0.657 0.000 0.971 154 S HN 0.637 nan 8.310 nan 0.000 0.463 155 P HA -0.075 nan 4.420 nan 0.000 0.217 155 P C 0.924 178.087 177.300 -0.228 0.000 1.148 155 P CA 1.100 63.944 63.100 -0.427 0.000 0.828 155 P CB 0.225 31.832 31.700 -0.154 0.000 0.783 156 A N -1.938 120.729 122.820 -0.256 0.000 2.095 156 A HA 0.083 4.404 4.320 0.000 0.000 0.212 156 A C 2.095 179.523 177.584 -0.260 0.000 1.162 156 A CA 1.106 53.065 52.037 -0.130 0.000 0.753 156 A CB -0.541 18.400 19.000 -0.099 0.000 0.840 156 A HN 0.078 nan 8.150 nan 0.000 0.468 157 S N -0.880 114.514 115.700 -0.510 0.000 2.502 157 S HA 0.120 4.590 4.470 0.000 0.000 0.228 157 S C 0.182 174.357 174.600 -0.709 0.000 1.061 157 S CA -0.081 57.774 58.200 -0.574 0.000 0.935 157 S CB -0.161 62.653 63.200 -0.643 0.000 0.809 157 S HN 0.735 nan 8.310 nan 0.000 0.510 158 H N 0.964 119.732 119.070 -0.503 0.000 2.594 158 H HA 0.402 4.958 4.556 0.000 0.000 0.304 158 H C 0.344 175.462 175.328 -0.350 0.000 1.068 158 H CA -0.401 55.461 56.048 -0.309 0.000 1.308 158 H CB 0.646 30.398 29.762 -0.016 0.000 1.409 158 H HN 0.220 nan 8.280 nan 0.000 0.460 159 H N 1.894 121.087 119.070 0.204 0.000 3.058 159 H HA 0.181 4.737 4.556 0.000 0.000 0.258 159 H C -0.209 175.191 175.328 0.120 0.000 1.015 159 H CA 0.254 56.384 56.048 0.136 0.000 1.210 159 H CB 1.142 30.939 29.762 0.059 0.000 1.481 159 H HN 0.269 nan 8.280 nan 0.000 0.492 160 V N 2.872 122.909 119.914 0.205 0.000 2.325 160 V HA 0.256 4.376 4.120 0.000 0.000 0.280 160 V C -0.057 176.102 176.094 0.108 0.000 1.016 160 V CA -0.591 61.795 62.300 0.144 0.000 0.818 160 V CB 1.870 33.772 31.823 0.132 0.000 1.019 160 V HN -0.107 nan 8.190 nan 0.000 0.434 161 V N 3.113 123.078 119.914 0.085 0.000 2.732 161 V HA 0.647 4.767 4.120 0.000 0.000 0.310 161 V C 0.284 176.389 176.094 0.019 0.000 1.053 161 V CA -0.410 61.908 62.300 0.030 0.000 0.957 161 V CB 2.144 33.963 31.823 -0.006 0.000 1.018 161 V HN 0.769 nan 8.190 nan 0.000 0.452 162 S N 1.965 117.666 115.700 0.001 0.000 2.478 162 S HA 0.308 4.778 4.470 0.000 0.000 0.312 162 S C 0.518 175.125 174.600 0.012 0.000 1.094 162 S CA -0.677 57.538 58.200 0.024 0.000 1.081 162 S CB 0.784 64.002 63.200 0.031 0.000 1.007 162 S HN 0.828 nan 8.310 nan 0.000 0.475 163 N N 3.245 121.973 118.700 0.046 0.000 2.449 163 N HA 0.234 4.974 4.740 0.000 0.000 0.191 163 N C 0.791 176.404 175.510 0.171 0.000 1.161 163 N CA 0.470 53.544 53.050 0.040 0.000 0.863 163 N CB -0.204 38.248 38.487 -0.059 0.000 0.980 163 N HN 0.909 nan 8.380 nan 0.000 0.458 164 A N 0.155 123.059 122.820 0.140 0.000 5.950 164 A HA -0.226 4.094 4.320 0.000 0.000 0.259 164 A C 0.114 177.772 177.584 0.123 0.000 2.176 164 A CA 0.620 52.723 52.037 0.109 0.000 0.709 164 A CB -1.828 17.214 19.000 0.070 0.000 1.054 164 A HN 0.534 nan 8.150 nan 0.000 0.357 165 S N -1.500 114.207 115.700 0.012 0.000 2.648 165 S HA 0.547 5.017 4.470 0.000 0.000 0.305 165 S C 1.381 175.867 174.600 -0.189 0.000 1.094 165 S CA 0.310 58.390 58.200 -0.199 0.000 0.983 165 S CB 1.014 64.142 63.200 -0.120 0.000 1.101 165 S HN 2.456 nan 8.310 nan 0.000 0.514 166 C N 0.397 119.476 119.300 -0.368 0.000 2.398 166 C HA -0.072 4.388 4.460 0.000 0.000 0.276 166 C C 2.505 177.497 174.990 0.004 0.000 1.222 166 C CA 1.567 60.575 59.018 -0.016 0.000 1.746 166 C CB -2.350 25.466 27.740 0.126 0.000 2.039 166 C HN 0.909 nan 8.230 nan 0.000 0.470 167 T N 1.222 115.791 114.554 0.025 0.000 2.746 167 T HA -0.135 4.215 4.350 0.000 0.000 0.267 167 T C 1.856 176.419 174.700 -0.227 0.000 1.039 167 T CA 2.445 64.451 62.100 -0.156 0.000 1.142 167 T CB -0.732 68.178 68.868 0.071 0.000 0.866 167 T HN 0.731 nan 8.240 nan 0.000 0.444 168 T N 2.362 116.853 114.554 -0.106 0.000 2.788 168 T HA -0.072 4.279 4.350 0.000 0.000 0.268 168 T C 1.877 176.522 174.700 -0.092 0.000 1.044 168 T CA 0.762 62.812 62.100 -0.084 0.000 1.139 168 T CB -0.289 68.557 68.868 -0.037 0.000 0.867 168 T HN 0.360 nan 8.240 nan 0.000 0.454 169 N N 0.307 118.970 118.700 -0.061 0.000 2.512 169 N HA -0.034 4.706 4.740 0.000 0.000 0.183 169 N C 1.874 177.312 175.510 -0.120 0.000 1.073 169 N CA 0.435 53.464 53.050 -0.035 0.000 0.911 169 N CB -0.150 38.392 38.487 0.091 0.000 0.964 169 N HN 0.417 nan 8.380 nan 0.000 0.447 170 C N -0.377 118.752 119.300 -0.285 0.000 2.520 170 C HA 0.194 4.654 4.460 0.000 0.000 0.291 170 C C 2.491 177.336 174.990 -0.243 0.000 1.364 170 C CA -0.149 58.645 59.018 -0.374 0.000 1.781 170 C CB -0.910 26.249 27.740 -0.969 0.000 2.171 170 C HN 0.304 nan 8.230 nan 0.000 0.516 171 L N 2.288 123.373 121.223 -0.231 0.000 2.095 171 L HA 0.262 4.603 4.340 0.000 0.000 0.204 171 L C 2.607 179.413 176.870 -0.107 0.000 1.080 171 L CA 2.437 57.186 54.840 -0.152 0.000 0.759 171 L CB -1.057 40.923 42.059 -0.130 0.000 0.914 171 L HN 0.363 nan 8.230 nan 0.000 0.439 172 A N 0.421 123.187 122.820 -0.089 0.000 1.873 172 A HA -0.159 4.161 4.320 0.000 0.000 0.218 172 A C 0.180 177.753 177.584 -0.018 0.000 1.193 172 A CA 2.226 54.231 52.037 -0.053 0.000 0.629 172 A CB -2.155 16.812 19.000 -0.056 0.000 0.826 172 A HN 0.432 nan 8.150 nan 0.000 0.447 173 P HA -0.175 nan 4.420 nan 0.000 0.216 173 P C 1.408 178.718 177.300 0.015 0.000 1.153 173 P CA 1.131 64.241 63.100 0.017 0.000 0.858 173 P CB -0.087 31.606 31.700 -0.011 0.000 0.789 174 I N -1.088 119.449 120.570 -0.056 0.000 2.142 174 I HA -0.166 4.004 4.170 0.000 0.000 0.240 174 I C 2.303 178.334 176.117 -0.144 0.000 1.078 174 I CA 1.593 62.820 61.300 -0.122 0.000 1.343 174 I CB -1.546 36.365 38.000 -0.149 0.000 1.046 174 I HN -0.140 nan 8.210 nan 0.000 0.405 175 V N 0.643 120.481 119.914 -0.127 0.000 2.332 175 V HA -0.327 3.793 4.120 0.000 0.000 0.248 175 V C 2.581 178.649 176.094 -0.043 0.000 1.055 175 V CA 2.203 64.421 62.300 -0.138 0.000 1.038 175 V CB -1.127 30.636 31.823 -0.101 0.000 0.651 175 V HN 0.471 nan 8.190 nan 0.000 0.450 176 H N 0.864 119.895 119.070 -0.064 0.000 2.289 176 H HA -0.192 4.364 4.556 0.001 0.000 0.296 176 H C 2.243 177.588 175.328 0.027 0.000 1.091 176 H CA 2.679 58.722 56.048 -0.008 0.000 1.274 176 H CB -0.477 29.297 29.762 0.021 0.000 1.364 176 H HN 0.286 nan 8.280 nan 0.000 0.490 177 V N -0.288 119.569 119.914 -0.096 0.000 2.667 177 V HA -0.095 4.025 4.120 0.000 0.000 0.252 177 V C 2.349 178.418 176.094 -0.041 0.000 1.065 177 V CA 1.667 63.912 62.300 -0.092 0.000 1.083 177 V CB -0.710 31.093 31.823 -0.033 0.000 0.692 177 V HN 0.454 nan 8.190 nan 0.000 0.468 178 L N 1.311 122.480 121.223 -0.092 0.000 2.083 178 L HA -0.111 4.229 4.340 0.000 0.000 0.209 178 L C 2.906 179.816 176.870 0.068 0.000 1.083 178 L CA 2.256 57.064 54.840 -0.054 0.000 0.752 178 L CB -0.753 41.120 42.059 -0.311 0.000 0.899 178 L HN 0.690 nan 8.230 nan 0.000 0.433 179 T N -3.344 111.198 114.554 -0.020 0.000 2.901 179 T HA -0.170 4.180 4.350 0.000 0.000 0.252 179 T C 1.882 176.552 174.700 -0.050 0.000 1.035 179 T CA 0.671 62.767 62.100 -0.008 0.000 1.142 179 T CB -0.151 68.710 68.868 -0.011 0.000 0.869 179 T HN 0.116 nan 8.240 nan 0.000 0.442 180 K N 0.941 121.254 120.400 -0.146 0.000 2.063 180 K HA -0.125 4.195 4.320 0.000 0.000 0.208 180 K C 1.718 178.243 176.600 -0.126 0.000 1.048 180 K CA 1.439 57.608 56.287 -0.198 0.000 0.928 180 K CB -0.065 32.189 32.500 -0.410 0.000 0.713 180 K HN 0.220 nan 8.250 nan 0.000 0.442 181 E N 1.163 121.335 120.200 -0.046 0.000 2.463 181 E HA -0.038 4.312 4.350 0.000 0.000 0.191 181 E C -0.280 176.174 176.600 -0.244 0.000 1.083 181 E CA 0.087 56.441 56.400 -0.076 0.000 0.872 181 E CB -0.199 29.562 29.700 0.102 0.000 0.966 181 E HN 0.322 nan 8.360 nan 0.000 0.491 182 N N -0.168 118.450 118.700 -0.137 0.000 2.725 182 N HA -0.223 4.517 4.740 0.000 0.000 0.249 182 N C 0.351 175.763 175.510 -0.164 0.000 1.103 182 N CA 0.522 53.489 53.050 -0.139 0.000 0.707 182 N CB -1.647 36.740 38.487 -0.167 0.000 1.043 182 N HN 0.208 nan 8.380 nan 0.000 0.553 183 F N 0.636 120.590 119.950 0.006 0.000 2.367 183 F HA 0.135 4.663 4.527 0.001 0.000 0.298 183 F C 2.045 177.910 175.800 0.109 0.000 1.094 183 F CA 1.538 59.573 58.000 0.060 0.000 1.409 183 F CB -0.086 38.959 39.000 0.075 0.000 1.064 183 F HN 0.314 nan 8.300 nan 0.000 0.528 184 G N 0.965 109.913 108.800 0.246 0.000 2.787 184 G HA2 -0.215 3.745 3.960 0.000 0.000 0.685 184 G HA3 -0.215 3.745 3.960 0.000 0.000 0.685 184 G C -0.882 174.175 174.900 0.262 0.000 1.437 184 G CA -0.294 44.918 45.100 0.186 0.000 0.872 184 G HN 0.421 nan 8.290 nan 0.000 0.566 185 I N 0.568 121.253 120.570 0.191 0.000 2.588 185 I HA 0.332 4.502 4.170 0.000 0.000 0.278 185 I C 0.917 177.121 176.117 0.145 0.000 1.144 185 I CA -0.404 61.038 61.300 0.236 0.000 1.074 185 I CB 0.919 39.010 38.000 0.151 0.000 1.235 185 I HN 0.983 nan 8.210 nan 0.000 0.472 186 E N 4.129 124.406 120.200 0.129 0.000 2.012 186 E HA -0.128 4.222 4.350 0.000 0.000 0.197 186 E C 0.141 176.779 176.600 0.063 0.000 1.007 186 E CA 2.083 58.527 56.400 0.074 0.000 0.816 186 E CB 0.256 29.986 29.700 0.051 0.000 0.762 186 E HN 0.705 nan 8.360 nan 0.000 0.451 187 T N -2.670 111.921 114.554 0.062 0.000 2.868 187 T HA 0.700 5.050 4.350 0.000 0.000 0.306 187 T C -0.354 174.381 174.700 0.058 0.000 1.224 187 T CA -0.526 61.602 62.100 0.047 0.000 1.012 187 T CB 2.012 70.897 68.868 0.028 0.000 1.221 187 T HN 0.231 nan 8.240 nan 0.000 0.499 188 G N 0.712 109.541 108.800 0.048 0.000 2.746 188 G HA2 0.604 4.564 3.960 0.000 0.000 0.297 188 G HA3 0.604 4.564 3.960 0.000 0.000 0.297 188 G C -2.180 172.737 174.900 0.027 0.000 1.426 188 G CA -0.785 44.350 45.100 0.058 0.000 0.989 188 G HN 0.685 nan 8.290 nan 0.000 0.520 189 L N 1.546 122.783 121.223 0.023 0.000 2.385 189 L HA 0.805 5.145 4.340 0.000 0.000 0.273 189 L C 0.006 176.895 176.870 0.031 0.000 0.990 189 L CA -0.811 54.043 54.840 0.024 0.000 0.821 189 L CB 1.882 43.960 42.059 0.033 0.000 1.279 189 L HN 0.801 nan 8.230 nan 0.000 0.412 190 M N 1.143 120.758 119.600 0.025 0.000 2.326 190 M HA 0.791 5.271 4.480 0.000 0.000 0.306 190 M C -0.795 175.531 176.300 0.043 0.000 1.054 190 M CA -0.068 55.248 55.300 0.027 0.000 0.922 190 M CB 2.046 34.646 32.600 0.001 0.000 1.632 190 M HN 0.338 nan 8.290 nan 0.000 0.436 191 T N 1.717 116.313 114.554 0.070 0.000 2.824 191 T HA 0.621 4.971 4.350 0.000 0.000 0.280 191 T C -0.762 174.006 174.700 0.113 0.000 0.995 191 T CA -0.552 61.619 62.100 0.118 0.000 1.009 191 T CB 1.535 70.520 68.868 0.195 0.000 0.955 191 T HN 0.787 nan 8.240 nan 0.000 0.452 192 T N 3.142 117.783 114.554 0.146 0.000 2.815 192 T HA 0.505 4.855 4.350 0.000 0.000 0.289 192 T C -0.510 174.310 174.700 0.199 0.000 1.000 192 T CA -0.685 61.508 62.100 0.156 0.000 0.958 192 T CB -0.139 68.854 68.868 0.209 0.000 0.944 192 T HN 0.312 nan 8.240 nan 0.000 0.442 193 I N 6.687 127.325 120.570 0.114 0.000 2.329 193 I HA 0.270 4.440 4.170 0.000 0.000 0.295 193 I C 0.705 176.866 176.117 0.074 0.000 1.109 193 I CA -0.171 61.197 61.300 0.113 0.000 1.297 193 I CB -0.042 37.957 38.000 -0.002 0.000 1.433 193 I HN 0.550 nan 8.210 nan 0.000 0.509 194 H N 4.932 124.033 119.070 0.052 0.000 2.472 194 H HA 0.458 5.015 4.556 0.000 0.000 0.338 194 H C -0.157 175.161 175.328 -0.016 0.000 1.133 194 H CA -0.393 55.655 56.048 0.000 0.000 1.216 194 H CB 1.619 31.406 29.762 0.042 0.000 1.497 194 H HN 0.475 nan 8.280 nan 0.000 0.500 195 S N 2.859 118.589 115.700 0.050 0.000 2.589 195 S HA 0.058 4.528 4.470 0.000 0.000 0.265 195 S C -0.439 174.231 174.600 0.115 0.000 1.342 195 S CA -0.412 57.764 58.200 -0.041 0.000 1.005 195 S CB 0.094 63.177 63.200 -0.196 0.000 0.909 195 S HN 0.476 nan 8.310 nan 0.000 0.555 196 Y N 0.017 120.397 120.300 0.134 0.000 2.299 196 Y HA 0.603 5.153 4.550 0.000 0.000 0.335 196 Y C 0.771 176.729 175.900 0.097 0.000 1.287 196 Y CA -0.987 57.173 58.100 0.100 0.000 1.424 196 Y CB -0.417 38.084 38.460 0.067 0.000 1.326 196 Y HN 0.626 nan 8.280 nan 0.000 0.567 197 T N -2.717 112.016 114.554 0.299 0.000 0.000 197 T HA 0.659 5.010 4.350 0.000 0.000 0.000 197 T C 1.000 175.804 174.700 0.173 0.000 0.000 197 T CA -0.592 61.632 62.100 0.206 0.000 0.000 197 T CB 1.201 70.135 68.868 0.111 0.000 0.000 197 T HN 0.922 nan 8.240 nan 0.000 0.000 198 A N 0.617 123.515 122.820 0.131 0.000 2.024 198 A HA -0.027 4.293 4.320 0.000 0.000 0.220 198 A C 2.360 179.987 177.584 0.071 0.000 1.164 198 A CA 2.419 54.517 52.037 0.101 0.000 0.643 198 A CB -1.790 17.265 19.000 0.092 0.000 0.806 198 A HN 1.175 nan 8.150 nan 0.000 0.451 199 T N -2.578 112.011 114.554 0.058 0.000 3.072 199 T HA 0.037 4.387 4.350 0.000 0.000 0.266 199 T C 0.963 175.682 174.700 0.032 0.000 1.127 199 T CA 0.678 62.801 62.100 0.038 0.000 1.107 199 T CB -0.204 68.677 68.868 0.023 0.000 0.910 199 T HN 0.602 nan 8.240 nan 0.000 0.513 200 Q N 0.520 120.344 119.800 0.040 0.000 2.222 200 Q HA 0.551 4.891 4.340 0.000 0.000 0.211 200 Q C -0.818 175.175 176.000 -0.011 0.000 1.013 200 Q CA -0.698 55.116 55.803 0.018 0.000 0.993 200 Q CB 0.674 29.429 28.738 0.028 0.000 1.151 200 Q HN 0.078 nan 8.270 nan 0.000 0.544 201 K N -0.303 120.075 120.400 -0.036 0.000 2.259 201 K HA 0.197 4.517 4.320 0.000 0.000 0.249 201 K C 0.553 177.101 176.600 -0.087 0.000 0.942 201 K CA -0.246 56.013 56.287 -0.046 0.000 0.816 201 K CB 1.551 34.033 32.500 -0.030 0.000 1.155 201 K HN 0.703 nan 8.250 nan 0.000 0.428 202 T N -1.894 112.612 114.554 -0.080 0.000 2.737 202 T HA -0.045 4.305 4.350 0.000 0.000 0.265 202 T C 1.017 175.672 174.700 -0.075 0.000 1.038 202 T CA 1.076 63.117 62.100 -0.098 0.000 1.144 202 T CB -0.394 68.436 68.868 -0.063 0.000 0.866 202 T HN 0.338 nan 8.240 nan 0.000 0.434 203 V N -1.168 118.716 119.914 -0.050 0.000 3.046 203 V HA 0.563 4.683 4.120 0.000 0.000 0.316 203 V C -1.176 174.898 176.094 -0.034 0.000 1.104 203 V CA -1.544 60.733 62.300 -0.038 0.000 1.006 203 V CB 1.491 33.297 31.823 -0.028 0.000 1.058 203 V HN 0.037 nan 8.190 nan 0.000 0.440 204 D N 2.272 122.654 120.400 -0.030 0.000 2.662 204 D HA 0.410 5.050 4.640 0.000 0.000 0.237 204 D C 0.461 176.739 176.300 -0.037 0.000 1.154 204 D CA 1.685 55.666 54.000 -0.031 0.000 0.861 204 D CB 0.652 41.433 40.800 -0.031 0.000 1.146 204 D HN 1.082 nan 8.370 nan 0.000 0.518 205 G N 0.606 109.384 108.800 -0.037 0.000 3.222 205 G HA2 0.519 4.479 3.960 0.000 0.000 0.263 205 G HA3 0.519 4.479 3.960 0.000 0.000 0.263 205 G C -0.829 174.041 174.900 -0.051 0.000 1.312 205 G CA -0.532 44.544 45.100 -0.039 0.000 0.934 205 G HN 0.315 nan 8.290 nan 0.000 0.577 206 V N 0.667 120.556 119.914 -0.043 0.000 2.461 206 V HA 0.584 4.704 4.120 0.000 0.000 0.275 206 V C 0.288 176.366 176.094 -0.027 0.000 1.047 206 V CA 0.004 62.274 62.300 -0.051 0.000 0.955 206 V CB 1.100 32.900 31.823 -0.039 0.000 0.988 206 V HN 0.678 nan 8.190 nan 0.000 0.471 207 S N 4.429 120.111 115.700 -0.030 0.000 2.689 207 S HA 0.342 4.812 4.470 0.000 0.000 0.151 207 S C 0.590 175.240 174.600 0.084 0.000 1.155 207 S CA -0.534 57.683 58.200 0.028 0.000 1.144 207 S CB 0.168 63.396 63.200 0.046 0.000 1.526 207 S HN 0.604 nan 8.310 nan 0.000 0.419 208 L N 2.447 123.719 121.223 0.081 0.000 2.042 208 L HA -0.119 4.221 4.340 0.000 0.000 0.210 208 L C 2.403 179.462 176.870 0.315 0.000 1.076 208 L CA 1.473 56.422 54.840 0.182 0.000 0.749 208 L CB -0.209 41.919 42.059 0.116 0.000 0.893 208 L HN 0.511 nan 8.230 nan 0.000 0.432 209 K N -0.792 119.716 120.400 0.179 0.000 2.057 209 K HA -0.122 4.198 4.320 0.000 0.000 0.206 209 K C 0.354 177.029 176.600 0.127 0.000 1.050 209 K CA 1.012 57.373 56.287 0.123 0.000 0.935 209 K CB -0.045 32.493 32.500 0.064 0.000 0.715 209 K HN 0.085 nan 8.250 nan 0.000 0.439 210 D N -0.836 119.664 120.400 0.166 0.000 2.404 210 D HA 0.065 4.705 4.640 0.000 0.000 0.267 210 D C 0.103 176.558 176.300 0.260 0.000 1.194 210 D CA -0.579 53.508 54.000 0.145 0.000 0.910 210 D CB 0.252 41.092 40.800 0.067 0.000 1.090 210 D HN -0.047 nan 8.370 nan 0.000 0.511 211 W N 2.573 123.866 121.300 -0.011 0.000 2.317 211 W HA -0.145 4.515 4.660 0.000 0.000 0.318 211 W C 2.017 178.533 176.519 -0.005 0.000 1.227 211 W CA 0.852 58.193 57.345 -0.007 0.000 1.269 211 W CB -0.626 28.831 29.460 -0.005 0.000 1.155 211 W HN 0.442 nan 8.180 nan 0.000 0.484 212 R N -0.783 119.859 120.500 0.236 0.000 2.081 212 R HA -0.076 4.264 4.340 0.000 0.000 0.235 212 R C 2.391 178.745 176.300 0.090 0.000 1.131 212 R CA 1.430 57.609 56.100 0.133 0.000 0.960 212 R CB -1.380 28.975 30.300 0.092 0.000 0.856 212 R HN 0.263 nan 8.270 nan 0.000 0.436 213 G N 0.262 109.111 108.800 0.082 0.000 2.564 213 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 213 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 213 G C 1.211 176.137 174.900 0.043 0.000 1.124 213 G CA 0.731 45.863 45.100 0.054 0.000 0.764 213 G HN 0.467 nan 8.290 nan 0.000 0.550 214 G N -0.197 108.630 108.800 0.046 0.000 2.838 214 G HA2 0.084 4.044 3.960 0.000 0.000 0.210 214 G HA3 0.084 4.044 3.960 0.000 0.000 0.210 214 G C 0.957 175.856 174.900 -0.001 0.000 1.153 214 G CA -0.505 44.603 45.100 0.013 0.000 0.778 214 G HN 0.189 nan 8.290 nan 0.000 0.539 215 R N 0.752 121.259 120.500 0.012 0.000 2.641 215 R HA 0.400 4.741 4.340 0.000 0.000 0.269 215 R C 0.484 176.779 176.300 -0.008 0.000 1.074 215 R CA -0.307 55.796 56.100 0.005 0.000 1.133 215 R CB 0.148 30.462 30.300 0.025 0.000 1.029 215 R HN 0.087 nan 8.270 nan 0.000 0.488 216 A N 1.779 124.588 122.820 -0.018 0.000 2.572 216 A HA 0.112 4.432 4.320 0.000 0.000 0.256 216 A C 1.401 178.958 177.584 -0.046 0.000 1.041 216 A CA 0.837 52.850 52.037 -0.040 0.000 0.790 216 A CB -0.206 18.776 19.000 -0.030 0.000 0.947 216 A HN 0.849 nan 8.150 nan 0.000 0.518 217 A N 3.606 126.360 122.820 -0.110 0.000 1.855 217 A HA 0.215 4.536 4.320 0.000 0.000 0.215 217 A C 2.126 179.634 177.584 -0.127 0.000 1.191 217 A CA 1.693 53.645 52.037 -0.141 0.000 0.613 217 A CB -0.691 18.118 19.000 -0.319 0.000 0.829 217 A HN 1.851 nan 8.150 nan 0.000 0.442 218 A N -1.101 121.562 122.820 -0.261 0.000 2.291 218 A HA 0.409 4.729 4.320 0.000 0.000 0.220 218 A C 1.214 178.822 177.584 0.040 0.000 1.262 218 A CA 1.034 53.038 52.037 -0.055 0.000 0.867 218 A CB -0.320 18.613 19.000 -0.111 0.000 0.888 218 A HN 0.932 nan 8.150 nan 0.000 0.487 219 V N -0.909 119.019 119.914 0.023 0.000 3.372 219 V HA 0.284 4.404 4.120 0.000 0.000 0.304 219 V C -0.771 175.350 176.094 0.045 0.000 1.530 219 V CA -0.182 62.139 62.300 0.034 0.000 1.080 219 V CB -0.182 31.648 31.823 0.011 0.000 0.929 219 V HN 0.523 nan 8.190 nan 0.000 0.455 220 N N 0.101 118.839 118.700 0.062 0.000 2.525 220 N HA 0.539 5.279 4.740 0.000 0.000 0.270 220 N C -1.191 174.381 175.510 0.104 0.000 1.321 220 N CA -0.417 52.676 53.050 0.072 0.000 0.797 220 N CB 2.552 41.077 38.487 0.064 0.000 1.529 220 N HN 0.071 nan 8.380 nan 0.000 0.491 221 I N 2.088 122.723 120.570 0.108 0.000 2.297 221 I HA 0.368 4.539 4.170 0.000 0.000 0.291 221 I C -0.198 176.031 176.117 0.186 0.000 1.033 221 I CA -0.312 61.078 61.300 0.150 0.000 1.253 221 I CB 0.600 38.671 38.000 0.118 0.000 1.396 221 I HN 0.238 nan 8.210 nan 0.000 0.476 222 I N 8.715 129.403 120.570 0.197 0.000 2.382 222 I HA 0.341 4.511 4.170 0.000 0.000 0.285 222 I C -2.376 173.807 176.117 0.109 0.000 1.007 222 I CA -2.065 59.323 61.300 0.146 0.000 1.142 222 I CB 1.342 39.403 38.000 0.102 0.000 1.289 222 I HN 0.210 nan 8.210 nan 0.000 0.453 223 P HA 0.165 nan 4.420 nan 0.000 0.272 223 P C -0.594 176.613 177.300 -0.156 0.000 1.223 223 P CA -0.037 62.942 63.100 -0.202 0.000 0.784 223 P CB 0.903 32.508 31.700 -0.158 0.000 0.923 224 S N -0.516 115.045 115.700 -0.233 0.000 2.595 224 S HA 0.617 5.087 4.470 0.000 0.000 0.270 224 S C -0.616 173.889 174.600 -0.159 0.000 1.145 224 S CA -0.761 57.353 58.200 -0.144 0.000 0.825 224 S CB 0.690 63.833 63.200 -0.094 0.000 1.107 224 S HN 0.463 nan 8.310 nan 0.000 0.461 225 T N -0.906 113.581 114.554 -0.111 0.000 2.881 225 T HA 0.783 5.133 4.350 0.000 0.000 0.278 225 T C -0.034 174.618 174.700 -0.080 0.000 0.982 225 T CA -0.474 61.568 62.100 -0.097 0.000 0.989 225 T CB 1.448 70.270 68.868 -0.077 0.000 1.058 225 T HN 1.128 nan 8.240 nan 0.000 0.529 226 T N -1.122 113.394 114.554 -0.063 0.000 3.041 226 T HA 0.561 4.911 4.350 0.000 0.000 0.321 226 T C 0.866 175.544 174.700 -0.037 0.000 1.184 226 T CA -0.120 61.951 62.100 -0.048 0.000 1.050 226 T CB 1.122 69.969 68.868 -0.035 0.000 1.159 226 T HN 0.927 nan 8.240 nan 0.000 0.469 227 G N 1.428 110.208 108.800 -0.033 0.000 3.042 227 G HA2 0.372 4.332 3.960 0.000 0.000 0.212 227 G HA3 0.372 4.332 3.960 0.000 0.000 0.212 227 G C 1.519 176.405 174.900 -0.024 0.000 1.166 227 G CA 0.621 45.705 45.100 -0.027 0.000 0.767 227 G HN 0.966 nan 8.290 nan 0.000 0.546 228 A N 1.045 123.850 122.820 -0.025 0.000 1.978 228 A HA 0.221 4.542 4.320 0.000 0.000 0.220 228 A C 2.689 180.254 177.584 -0.031 0.000 1.170 228 A CA 2.084 54.104 52.037 -0.028 0.000 0.636 228 A CB -0.433 18.552 19.000 -0.026 0.000 0.810 228 A HN 0.595 nan 8.150 nan 0.000 0.448 229 A N 1.079 123.883 122.820 -0.026 0.000 1.841 229 A HA -0.150 4.170 4.320 0.000 0.000 0.214 229 A C 2.128 179.700 177.584 -0.021 0.000 1.195 229 A CA 1.874 53.896 52.037 -0.024 0.000 0.611 229 A CB -0.521 18.468 19.000 -0.019 0.000 0.835 229 A HN 0.684 nan 8.150 nan 0.000 0.443 230 K N -0.319 120.070 120.400 -0.018 0.000 2.097 230 K HA 0.082 4.402 4.320 0.000 0.000 0.205 230 K C 2.011 178.601 176.600 -0.016 0.000 1.050 230 K CA 1.343 57.621 56.287 -0.015 0.000 0.938 230 K CB -0.546 31.946 32.500 -0.013 0.000 0.718 230 K HN 0.247 nan 8.250 nan 0.000 0.442 231 A N 1.855 124.664 122.820 -0.019 0.000 1.986 231 A HA -0.132 4.188 4.320 0.000 0.000 0.220 231 A C 2.358 179.928 177.584 -0.023 0.000 1.171 231 A CA 1.697 53.722 52.037 -0.020 0.000 0.640 231 A CB -0.840 18.148 19.000 -0.020 0.000 0.811 231 A HN 0.247 nan 8.150 nan 0.000 0.451 232 V N 0.077 119.975 119.914 -0.026 0.000 2.759 232 V HA -0.077 4.043 4.120 0.000 0.000 0.256 232 V C 2.243 178.326 176.094 -0.018 0.000 1.080 232 V CA 2.061 64.344 62.300 -0.028 0.000 1.101 232 V CB -0.751 31.052 31.823 -0.034 0.000 0.698 232 V HN 0.554 nan 8.190 nan 0.000 0.477 233 G N -0.550 108.241 108.800 -0.014 0.000 2.471 233 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 233 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 233 G C 1.433 176.328 174.900 -0.008 0.000 1.125 233 G CA 0.979 46.075 45.100 -0.008 0.000 0.775 233 G HN 0.543 nan 8.290 nan 0.000 0.548 234 M N -0.125 119.466 119.600 -0.015 0.000 2.476 234 M HA 0.137 4.617 4.480 0.000 0.000 0.262 234 M C 2.147 178.429 176.300 -0.029 0.000 1.111 234 M CA 0.368 55.656 55.300 -0.019 0.000 1.127 234 M CB 0.552 33.139 32.600 -0.022 0.000 1.376 234 M HN 0.065 nan 8.290 nan 0.000 0.465 235 V N 0.065 119.960 119.914 -0.031 0.000 2.992 235 V HA 0.088 4.208 4.120 0.000 0.000 0.250 235 V C 1.047 177.127 176.094 -0.023 0.000 1.090 235 V CA 0.946 63.220 62.300 -0.044 0.000 1.101 235 V CB 0.241 32.032 31.823 -0.054 0.000 0.743 235 V HN 0.337 nan 8.190 nan 0.000 0.468 236 I N 0.592 121.160 120.570 -0.003 0.000 2.698 236 I HA 0.240 4.410 4.170 0.000 0.000 0.276 236 I C -1.899 174.230 176.117 0.020 0.000 1.166 236 I CA -1.546 59.769 61.300 0.026 0.000 1.101 236 I CB 1.787 39.813 38.000 0.043 0.000 1.305 236 I HN 0.073 nan 8.210 nan 0.000 0.526 237 P HA -0.292 nan 4.420 nan 0.000 0.219 237 P C 1.710 179.020 177.300 0.018 0.000 1.158 237 P CA 1.869 64.978 63.100 0.016 0.000 0.895 237 P CB 0.106 31.817 31.700 0.019 0.000 0.792 238 S N -1.836 113.879 115.700 0.024 0.000 2.493 238 S HA -0.143 4.328 4.470 0.000 0.000 0.243 238 S C 1.624 176.236 174.600 0.020 0.000 0.991 238 S CA 1.693 59.906 58.200 0.022 0.000 0.957 238 S CB -1.805 61.411 63.200 0.026 0.000 0.756 238 S HN 0.359 nan 8.310 nan 0.000 0.521 239 T N -1.779 112.784 114.554 0.016 0.000 3.086 239 T HA 0.254 4.604 4.350 0.000 0.000 0.250 239 T C 0.497 175.201 174.700 0.008 0.000 1.074 239 T CA -0.509 61.598 62.100 0.011 0.000 0.988 239 T CB -0.205 68.665 68.868 0.003 0.000 0.988 239 T HN 0.051 nan 8.240 nan 0.000 0.530 240 K N 1.750 122.155 120.400 0.008 0.000 2.484 240 K HA 0.262 4.582 4.320 0.000 0.000 0.280 240 K C 1.522 178.126 176.600 0.007 0.000 1.013 240 K CA 1.078 57.368 56.287 0.006 0.000 1.029 240 K CB 0.289 32.793 32.500 0.006 0.000 0.902 240 K HN 0.506 nan 8.250 nan 0.000 0.481 241 G N 3.079 111.882 108.800 0.005 0.000 2.196 241 G HA2 -0.358 3.602 3.960 0.000 0.000 0.268 241 G HA3 -0.358 3.602 3.960 0.000 0.000 0.268 241 G C 0.901 175.807 174.900 0.010 0.000 0.975 241 G CA 0.970 46.074 45.100 0.007 0.000 0.648 241 G HN 0.653 nan 8.290 nan 0.000 0.538 242 K N -1.405 119.003 120.400 0.012 0.000 2.313 242 K HA 0.362 4.682 4.320 0.000 0.000 0.197 242 K C 0.521 177.131 176.600 0.017 0.000 1.061 242 K CA 0.222 56.520 56.287 0.018 0.000 0.980 242 K CB 0.348 32.862 32.500 0.025 0.000 0.888 242 K HN 0.262 nan 8.250 nan 0.000 0.502 243 L N 0.101 121.329 121.223 0.008 0.000 2.334 243 L HA 0.461 4.802 4.340 0.000 0.000 0.270 243 L C -0.113 176.756 176.870 -0.001 0.000 1.018 243 L CA -0.099 54.743 54.840 0.003 0.000 0.811 243 L CB 1.914 43.968 42.059 -0.009 0.000 1.271 243 L HN -0.150 nan 8.230 nan 0.000 0.443 244 T N -0.079 114.474 114.554 -0.001 0.000 2.907 244 T HA 0.735 5.086 4.350 0.000 0.000 0.344 244 T C -0.938 173.760 174.700 -0.003 0.000 1.675 244 T CA 0.008 62.105 62.100 -0.005 0.000 1.076 244 T CB 1.301 70.168 68.868 -0.002 0.000 1.483 244 T HN 0.974 nan 8.240 nan 0.000 0.487 245 G N 1.989 110.783 108.800 -0.010 0.000 2.606 245 G HA2 0.733 4.693 3.960 0.000 0.000 0.300 245 G HA3 0.733 4.693 3.960 0.000 0.000 0.300 245 G C -1.199 173.684 174.900 -0.028 0.000 1.360 245 G CA -0.415 44.681 45.100 -0.007 0.000 0.783 245 G HN 1.037 nan 8.290 nan 0.000 0.484 246 M N -1.346 118.233 119.600 -0.035 0.000 2.744 246 M HA 0.890 5.370 4.480 0.000 0.000 0.283 246 M C -0.826 175.414 176.300 -0.101 0.000 1.275 246 M CA -0.918 54.320 55.300 -0.103 0.000 0.796 246 M CB 1.974 34.465 32.600 -0.181 0.000 1.739 246 M HN 0.832 nan 8.290 nan 0.000 0.454 247 S N -0.442 115.133 115.700 -0.209 0.000 2.599 247 S HA 0.840 5.310 4.470 0.000 0.000 0.287 247 S C -2.058 172.352 174.600 -0.316 0.000 1.105 247 S CA -0.550 57.576 58.200 -0.122 0.000 0.899 247 S CB 1.479 64.650 63.200 -0.048 0.000 1.100 247 S HN 0.571 nan 8.310 nan 0.000 0.482 248 F N 3.064 123.050 119.950 0.060 0.000 2.646 248 F HA 0.479 5.006 4.527 0.000 0.000 0.364 248 F C 0.314 176.162 175.800 0.081 0.000 1.137 248 F CA -0.769 57.265 58.000 0.057 0.000 1.085 248 F CB 1.282 40.309 39.000 0.045 0.000 1.331 248 F HN 0.355 nan 8.300 nan 0.000 0.472 249 R N 2.934 123.563 120.500 0.214 0.000 2.351 249 R HA 0.388 4.728 4.340 0.000 0.000 0.318 249 R C -0.221 176.210 176.300 0.218 0.000 1.055 249 R CA -0.184 56.034 56.100 0.197 0.000 0.968 249 R CB 0.460 30.844 30.300 0.141 0.000 0.974 249 R HN 0.459 nan 8.270 nan 0.000 0.439 250 V N 1.014 121.049 119.914 0.203 0.000 3.096 250 V HA 0.566 4.686 4.120 0.000 0.000 0.319 250 V C -2.282 173.948 176.094 0.227 0.000 1.103 250 V CA -2.841 59.567 62.300 0.179 0.000 1.016 250 V CB 2.100 33.994 31.823 0.117 0.000 1.090 250 V HN 0.404 nan 8.190 nan 0.000 0.449 251 P HA 0.194 nan 4.420 nan 0.000 0.235 251 P C -0.399 176.998 177.300 0.162 0.000 1.720 251 P CA 0.564 63.868 63.100 0.340 0.000 1.003 251 P CB -0.788 31.045 31.700 0.221 0.000 1.968 252 T N -2.725 111.723 114.554 -0.175 0.000 2.921 252 T HA 0.379 4.729 4.350 0.000 0.000 0.297 252 T C -2.286 171.874 174.700 -0.899 0.000 1.013 252 T CA -2.450 59.447 62.100 -0.338 0.000 0.990 252 T CB 2.474 71.247 68.868 -0.158 0.000 1.023 252 T HN -0.162 nan 8.240 nan 0.000 0.447 253 P HA 0.099 nan 4.420 nan 0.000 0.221 253 P C -0.074 177.031 177.300 -0.325 0.000 1.150 253 P CA 1.026 63.778 63.100 -0.579 0.000 0.800 253 P CB 0.162 31.776 31.700 -0.143 0.000 0.787 254 D N -2.338 117.916 120.400 -0.244 0.000 2.648 254 D HA 0.385 5.025 4.640 0.000 0.000 0.244 254 D C -1.600 174.626 176.300 -0.124 0.000 1.244 254 D CA -0.464 53.450 54.000 -0.143 0.000 0.772 254 D CB 1.485 42.231 40.800 -0.090 0.000 1.379 254 D HN -0.236 nan 8.370 nan 0.000 0.428 255 V N 0.693 120.529 119.914 -0.132 0.000 3.313 255 V HA 0.077 4.198 4.120 0.000 0.000 0.477 255 V C -0.618 175.316 176.094 -0.267 0.000 0.682 255 V CA 0.238 62.455 62.300 -0.139 0.000 2.019 255 V CB -0.821 31.020 31.823 0.030 0.000 2.473 255 V HN 0.690 nan 8.190 nan 0.000 0.500 256 S N 2.373 117.734 115.700 -0.564 0.000 2.697 256 S HA 0.931 5.401 4.470 0.000 0.000 0.289 256 S C -0.635 173.642 174.600 -0.540 0.000 1.149 256 S CA -0.319 57.481 58.200 -0.666 0.000 0.850 256 S CB 2.567 65.061 63.200 -1.177 0.000 1.151 256 S HN 1.602 nan 8.310 nan 0.000 0.491 257 V N 1.198 120.903 119.914 -0.348 0.000 2.841 257 V HA 0.692 4.812 4.120 0.000 0.000 0.310 257 V C -1.465 174.558 176.094 -0.117 0.000 1.090 257 V CA -0.492 61.572 62.300 -0.394 0.000 0.930 257 V CB 2.026 33.170 31.823 -1.131 0.000 1.014 257 V HN 0.701 nan 8.190 nan 0.000 0.425 258 V N 4.549 124.413 119.914 -0.082 0.000 2.435 258 V HA 0.482 4.602 4.120 0.000 0.000 0.290 258 V C -0.636 175.403 176.094 -0.092 0.000 1.030 258 V CA -0.339 61.937 62.300 -0.041 0.000 0.881 258 V CB 1.818 33.608 31.823 -0.056 0.000 0.983 258 V HN 0.991 nan 8.190 nan 0.000 0.445 259 D N 4.269 124.645 120.400 -0.039 0.000 2.462 259 D HA 0.370 5.010 4.640 0.000 0.000 0.249 259 D C -0.870 175.444 176.300 0.022 0.000 1.117 259 D CA -0.362 53.628 54.000 -0.016 0.000 0.900 259 D CB 1.104 41.900 40.800 -0.006 0.000 1.039 259 D HN 0.324 nan 8.370 nan 0.000 0.516 260 L N 3.455 124.695 121.223 0.029 0.000 2.264 260 L HA 0.555 4.895 4.340 0.000 0.000 0.289 260 L C -0.667 176.277 176.870 0.124 0.000 1.044 260 L CA 0.080 54.950 54.840 0.049 0.000 0.807 260 L CB 1.489 43.545 42.059 -0.004 0.000 1.192 260 L HN 0.292 nan 8.230 nan 0.000 0.425 261 T N 6.901 121.515 114.554 0.100 0.000 2.791 261 T HA 0.631 4.981 4.350 0.000 0.000 0.288 261 T C -0.852 173.852 174.700 0.007 0.000 0.999 261 T CA -0.114 62.005 62.100 0.032 0.000 0.952 261 T CB 0.294 69.143 68.868 -0.032 0.000 0.938 261 T HN 0.433 nan 8.240 nan 0.000 0.444 262 F N 0.636 120.418 119.950 -0.279 0.000 2.643 262 F HA 0.785 5.313 4.527 0.000 0.000 0.314 262 F C -0.865 174.750 175.800 -0.309 0.000 1.096 262 F CA -1.870 55.980 58.000 -0.251 0.000 0.953 262 F CB 1.512 40.450 39.000 -0.103 0.000 1.345 262 F HN 0.341 nan 8.300 nan 0.000 0.468 263 R N 2.016 122.274 120.500 -0.403 0.000 2.338 263 R HA 0.813 5.154 4.340 0.000 0.000 0.317 263 R C -0.576 175.651 176.300 -0.122 0.000 0.968 263 R CA -0.653 55.210 56.100 -0.396 0.000 0.849 263 R CB 1.378 31.565 30.300 -0.189 0.000 1.128 263 R HN 1.095 nan 8.270 nan 0.000 0.448 264 A N 2.542 125.298 122.820 -0.107 0.000 2.287 264 A HA 0.238 4.558 4.320 0.000 0.000 0.273 264 A C 0.817 178.484 177.584 0.140 0.000 1.091 264 A CA -0.400 51.749 52.037 0.186 0.000 0.817 264 A CB 0.842 20.041 19.000 0.332 0.000 1.069 264 A HN 0.865 nan 8.150 nan 0.000 0.492 265 T N 0.303 114.958 114.554 0.168 0.000 2.809 265 T HA 0.013 4.364 4.350 0.000 0.000 0.260 265 T C 0.970 175.723 174.700 0.089 0.000 1.039 265 T CA 1.691 63.855 62.100 0.107 0.000 1.141 265 T CB -0.169 68.755 68.868 0.094 0.000 0.869 265 T HN 0.811 nan 8.240 nan 0.000 0.437 266 R N 1.063 121.629 120.500 0.110 0.000 2.873 266 R HA 0.507 4.847 4.340 0.000 0.000 0.264 266 R C -1.433 174.944 176.300 0.127 0.000 1.026 266 R CA -0.945 55.207 56.100 0.087 0.000 1.002 266 R CB 0.832 31.162 30.300 0.050 0.000 1.174 266 R HN -0.097 nan 8.270 nan 0.000 0.488 267 D N 0.866 121.327 120.400 0.101 0.000 2.458 267 D HA 0.095 4.736 4.640 0.000 0.000 0.243 267 D C -0.200 176.200 176.300 0.167 0.000 1.146 267 D CA 0.891 54.968 54.000 0.128 0.000 0.877 267 D CB 1.556 42.407 40.800 0.085 0.000 1.176 267 D HN 0.551 nan 8.370 nan 0.000 0.461 268 T N -0.408 114.298 114.554 0.252 0.000 2.606 268 T HA 0.555 4.905 4.350 0.000 0.000 0.289 268 T C -1.415 173.440 174.700 0.258 0.000 1.113 268 T CA -0.383 61.870 62.100 0.255 0.000 1.106 268 T CB 0.953 70.042 68.868 0.368 0.000 1.611 268 T HN 0.412 nan 8.240 nan 0.000 0.471 269 S N -0.189 115.573 115.700 0.104 0.000 2.579 269 S HA 0.541 5.011 4.470 0.000 0.000 0.272 269 S C 0.566 174.980 174.600 -0.310 0.000 1.141 269 S CA -0.539 57.679 58.200 0.029 0.000 0.843 269 S CB 1.199 64.442 63.200 0.072 0.000 1.122 269 S HN 0.667 nan 8.310 nan 0.000 0.468 270 I N 1.494 121.910 120.570 -0.258 0.000 2.361 270 I HA -0.073 4.098 4.170 0.000 0.000 0.251 270 I C 2.261 178.272 176.117 -0.176 0.000 1.133 270 I CA 1.800 62.902 61.300 -0.330 0.000 1.413 270 I CB -0.605 37.366 38.000 -0.049 0.000 1.073 270 I HN 0.803 nan 8.210 nan 0.000 0.424 271 Q N 0.457 120.216 119.800 -0.068 0.000 2.084 271 Q HA -0.214 4.127 4.340 0.000 0.000 0.202 271 Q C 2.164 178.141 176.000 -0.037 0.000 0.978 271 Q CA 1.968 57.757 55.803 -0.024 0.000 0.844 271 Q CB -0.334 28.412 28.738 0.012 0.000 0.898 271 Q HN 0.570 nan 8.270 nan 0.000 0.426 272 E N -0.035 120.147 120.200 -0.029 0.000 2.031 272 E HA -0.178 4.172 4.350 0.000 0.000 0.193 272 E C 1.955 178.546 176.600 -0.014 0.000 0.994 272 E CA 1.153 57.594 56.400 0.069 0.000 0.800 272 E CB -0.191 29.642 29.700 0.222 0.000 0.752 272 E HN 0.354 nan 8.360 nan 0.000 0.447 273 I N 1.141 121.494 120.570 -0.361 0.000 2.163 273 I HA -0.283 3.887 4.170 0.000 0.000 0.243 273 I C 2.321 178.197 176.117 -0.402 0.000 1.085 273 I CA 1.388 62.269 61.300 -0.698 0.000 1.347 273 I CB -0.296 37.224 38.000 -0.801 0.000 1.044 273 I HN 0.114 nan 8.210 nan 0.000 0.408 274 D N 1.200 121.462 120.400 -0.229 0.000 2.106 274 D HA -0.229 4.411 4.640 0.000 0.000 0.191 274 D C 2.155 178.377 176.300 -0.130 0.000 0.997 274 D CA 1.710 55.653 54.000 -0.095 0.000 0.834 274 D CB 0.043 40.874 40.800 0.053 0.000 0.956 274 D HN 0.156 nan 8.370 nan 0.000 0.448 275 K N -0.146 120.203 120.400 -0.085 0.000 2.147 275 K HA -0.070 4.250 4.320 0.000 0.000 0.205 275 K C 2.157 178.695 176.600 -0.102 0.000 1.049 275 K CA 0.983 57.223 56.287 -0.079 0.000 0.936 275 K CB -0.126 32.361 32.500 -0.022 0.000 0.722 275 K HN 0.178 nan 8.250 nan 0.000 0.446 276 A N 1.631 124.408 122.820 -0.072 0.000 1.873 276 A HA -0.114 4.206 4.320 0.000 0.000 0.215 276 A C 2.124 179.613 177.584 -0.158 0.000 1.186 276 A CA 1.117 53.142 52.037 -0.021 0.000 0.616 276 A CB -0.519 18.599 19.000 0.198 0.000 0.823 276 A HN 0.144 nan 8.150 nan 0.000 0.442 277 I N -0.344 120.041 120.570 -0.307 0.000 2.208 277 I HA -0.299 3.871 4.170 0.000 0.000 0.245 277 I C 2.447 178.333 176.117 -0.385 0.000 1.097 277 I CA 1.702 62.754 61.300 -0.414 0.000 1.363 277 I CB -0.357 37.169 38.000 -0.789 0.000 1.051 277 I HN 0.304 nan 8.210 nan 0.000 0.413 278 K N 0.608 120.740 120.400 -0.447 0.000 2.057 278 K HA -0.198 4.123 4.320 0.000 0.000 0.207 278 K C 2.269 178.620 176.600 -0.415 0.000 1.049 278 K CA 1.026 56.890 56.287 -0.704 0.000 0.931 278 K CB -0.179 31.849 32.500 -0.787 0.000 0.714 278 K HN 0.124 nan 8.250 nan 0.000 0.440 279 K N 1.327 121.575 120.400 -0.254 0.000 2.026 279 K HA -0.118 4.202 4.320 0.000 0.000 0.208 279 K C 2.070 178.562 176.600 -0.179 0.000 1.048 279 K CA 1.615 57.815 56.287 -0.146 0.000 0.929 279 K CB -0.209 32.250 32.500 -0.069 0.000 0.713 279 K HN 0.124 nan 8.250 nan 0.000 0.439 280 A N 0.951 123.610 122.820 -0.269 0.000 1.933 280 A HA -0.078 4.242 4.320 0.000 0.000 0.218 280 A C 2.311 179.617 177.584 -0.463 0.000 1.175 280 A CA 2.022 53.714 52.037 -0.575 0.000 0.628 280 A CB -0.608 18.030 19.000 -0.603 0.000 0.814 280 A HN 0.438 nan 8.150 nan 0.000 0.444 281 A N -1.050 121.615 122.820 -0.259 0.000 2.067 281 A HA -0.117 4.204 4.320 0.000 0.000 0.219 281 A C 1.977 179.555 177.584 -0.009 0.000 1.158 281 A CA 1.504 53.489 52.037 -0.086 0.000 0.661 281 A CB -0.334 18.703 19.000 0.062 0.000 0.801 281 A HN 0.664 nan 8.150 nan 0.000 0.452 282 Q N -1.033 118.742 119.800 -0.042 0.000 2.384 282 Q HA 0.038 4.378 4.340 0.000 0.000 0.207 282 Q C 1.619 177.617 176.000 -0.004 0.000 0.904 282 Q CA 1.065 56.882 55.803 0.023 0.000 0.933 282 Q CB 0.392 29.154 28.738 0.039 0.000 1.077 282 Q HN 0.861 nan 8.270 nan 0.000 0.522 283 T N -2.297 112.219 114.554 -0.063 0.000 2.709 283 T HA -0.037 4.314 4.350 0.000 0.000 0.174 283 T C 1.413 176.124 174.700 0.018 0.000 0.774 283 T CA 0.076 62.177 62.100 0.001 0.000 1.309 283 T CB -0.956 67.956 68.868 0.073 0.000 2.586 283 T HN 0.242 nan 8.240 nan 0.000 0.401 284 Y N 0.705 121.018 120.300 0.023 0.000 2.616 284 Y HA 0.457 5.007 4.550 0.000 0.000 0.296 284 Y C 1.792 177.717 175.900 0.043 0.000 1.154 284 Y CA 0.009 58.127 58.100 0.030 0.000 1.325 284 Y CB -0.557 37.921 38.460 0.030 0.000 1.007 284 Y HN 0.062 nan 8.280 nan 0.000 0.542 285 M N 0.537 119.989 119.600 -0.247 0.000 2.313 285 M HA 0.181 4.661 4.480 0.000 0.000 0.273 285 M C 0.272 176.543 176.300 -0.048 0.000 1.049 285 M CA -0.244 54.978 55.300 -0.130 0.000 1.004 285 M CB -0.139 32.321 32.600 -0.234 0.000 1.461 285 M HN 0.124 nan 8.290 nan 0.000 0.514 286 K N 0.828 121.209 120.400 -0.030 0.000 2.524 286 K HA 0.162 4.482 4.320 0.000 0.000 0.279 286 K C 1.234 177.849 176.600 0.026 0.000 0.993 286 K CA 1.472 57.768 56.287 0.014 0.000 1.030 286 K CB 0.255 32.771 32.500 0.026 0.000 0.891 286 K HN 0.483 nan 8.250 nan 0.000 0.488 287 G N 3.405 112.226 108.800 0.036 0.000 2.268 287 G HA2 -0.234 3.726 3.960 0.000 0.000 0.240 287 G HA3 -0.234 3.726 3.960 0.000 0.000 0.240 287 G C 0.558 175.476 174.900 0.031 0.000 1.010 287 G CA 0.244 45.364 45.100 0.034 0.000 0.618 287 G HN 0.523 nan 8.290 nan 0.000 0.516 288 I N -0.306 120.279 120.570 0.026 0.000 3.366 288 I HA 0.430 4.600 4.170 0.000 0.000 0.267 288 I C 1.110 177.248 176.117 0.035 0.000 1.149 288 I CA 0.349 61.662 61.300 0.021 0.000 1.436 288 I CB -0.405 37.597 38.000 0.003 0.000 1.379 288 I HN 0.201 nan 8.210 nan 0.000 0.460 289 L N 1.740 122.982 121.223 0.031 0.000 2.305 289 L HA 0.639 4.979 4.340 0.000 0.000 0.284 289 L C -0.089 176.845 176.870 0.106 0.000 1.013 289 L CA -0.130 54.740 54.840 0.050 0.000 0.819 289 L CB 1.289 43.346 42.059 -0.004 0.000 1.227 289 L HN 0.145 nan 8.230 nan 0.000 0.417 290 G N 3.225 112.130 108.800 0.175 0.000 3.108 290 G HA2 0.743 4.703 3.960 0.000 0.000 0.268 290 G HA3 0.743 4.703 3.960 0.000 0.000 0.268 290 G C -1.443 173.716 174.900 0.431 0.000 1.361 290 G CA -0.498 44.759 45.100 0.261 0.000 1.047 290 G HN 0.589 nan 8.290 nan 0.000 0.540 291 F N -2.435 117.602 119.950 0.145 0.000 2.773 291 F HA 0.810 5.337 4.527 0.001 0.000 0.314 291 F C -0.946 174.926 175.800 0.120 0.000 1.160 291 F CA -1.117 56.989 58.000 0.178 0.000 0.920 291 F CB 1.704 40.858 39.000 0.257 0.000 1.323 291 F HN 0.739 nan 8.300 nan 0.000 0.457 292 T N -0.275 114.278 114.554 -0.001 0.000 2.916 292 T HA 0.397 4.748 4.350 0.000 0.000 0.305 292 T C -1.114 173.581 174.700 -0.009 0.000 1.119 292 T CA -0.432 61.580 62.100 -0.147 0.000 1.008 292 T CB 1.697 70.554 68.868 -0.019 0.000 1.129 292 T HN 0.750 nan 8.240 nan 0.000 0.480 293 D N 1.952 122.322 120.400 -0.051 0.000 2.433 293 D HA 0.192 4.832 4.640 0.000 0.000 0.211 293 D C 0.117 176.408 176.300 -0.015 0.000 1.114 293 D CA 0.101 54.113 54.000 0.021 0.000 0.837 293 D CB 0.948 41.776 40.800 0.047 0.000 0.984 293 D HN 0.619 nan 8.370 nan 0.000 0.505 294 E N 1.062 121.230 120.200 -0.053 0.000 2.283 294 E HA 0.148 4.498 4.350 0.000 0.000 0.267 294 E C 0.050 176.617 176.600 -0.055 0.000 1.045 294 E CA -0.493 55.865 56.400 -0.071 0.000 0.884 294 E CB 1.200 30.825 29.700 -0.125 0.000 1.106 294 E HN -0.104 nan 8.360 nan 0.000 0.408 295 E N 2.276 122.441 120.200 -0.058 0.000 2.222 295 E HA 0.092 4.443 4.350 0.000 0.000 0.312 295 E C -0.191 176.355 176.600 -0.090 0.000 1.263 295 E CA 0.140 56.516 56.400 -0.041 0.000 1.356 295 E CB -0.521 29.160 29.700 -0.032 0.000 1.180 295 E HN 0.309 nan 8.360 nan 0.000 0.494 296 L N 0.611 121.757 121.223 -0.129 0.000 2.454 296 L HA 0.478 4.818 4.340 0.000 0.000 0.256 296 L C 0.644 177.359 176.870 -0.258 0.000 1.136 296 L CA -1.029 53.637 54.840 -0.290 0.000 0.804 296 L CB 0.906 42.636 42.059 -0.548 0.000 1.181 296 L HN 0.039 nan 8.230 nan 0.000 0.469 297 V N -3.072 116.608 119.914 -0.390 0.000 3.102 297 V HA 0.363 4.484 4.120 0.000 0.000 0.312 297 V C 0.814 176.643 176.094 -0.442 0.000 1.135 297 V CA -0.093 62.020 62.300 -0.312 0.000 1.022 297 V CB 1.411 33.159 31.823 -0.125 0.000 1.056 297 V HN 0.907 nan 8.190 nan 0.000 0.436 298 S N 1.749 117.297 115.700 -0.254 0.000 2.390 298 S HA -0.314 4.156 4.470 0.000 0.000 0.234 298 S C 1.952 176.523 174.600 -0.048 0.000 1.063 298 S CA 2.411 60.607 58.200 -0.007 0.000 1.108 298 S CB -1.276 62.045 63.200 0.203 0.000 0.975 298 S HN 2.044 nan 8.310 nan 0.000 0.442 299 A N 2.144 124.891 122.820 -0.122 0.000 2.024 299 A HA -0.131 4.189 4.320 0.000 0.000 0.220 299 A C 1.814 179.248 177.584 -0.250 0.000 1.164 299 A CA 1.688 53.633 52.037 -0.154 0.000 0.643 299 A CB -0.805 18.109 19.000 -0.143 0.000 0.806 299 A HN 0.596 nan 8.150 nan 0.000 0.451 300 D N -1.317 118.827 120.400 -0.426 0.000 2.371 300 D HA -0.014 4.626 4.640 0.000 0.000 0.221 300 D C 0.442 176.267 176.300 -0.791 0.000 0.986 300 D CA 0.733 54.346 54.000 -0.645 0.000 0.899 300 D CB -0.178 40.110 40.800 -0.853 0.000 0.902 300 D HN 0.570 nan 8.370 nan 0.000 0.530 301 F N 0.236 120.029 119.950 -0.261 0.000 2.678 301 F HA 0.283 4.811 4.527 0.000 0.000 0.305 301 F C 1.030 176.756 175.800 -0.123 0.000 1.090 301 F CA -0.525 57.367 58.000 -0.180 0.000 1.272 301 F CB 0.154 39.063 39.000 -0.151 0.000 1.060 301 F HN -0.240 nan 8.300 nan 0.000 0.576 302 I N 1.790 122.328 120.570 -0.053 0.000 2.618 302 I HA -0.080 4.090 4.170 0.000 0.000 0.284 302 I C 0.431 176.436 176.117 -0.187 0.000 1.146 302 I CA 0.365 61.616 61.300 -0.082 0.000 1.425 302 I CB 0.120 38.029 38.000 -0.151 0.000 1.383 302 I HN 0.302 nan 8.210 nan 0.000 0.562 303 N N 2.480 120.997 118.700 -0.305 0.000 2.925 303 N HA -0.186 4.554 4.740 0.000 0.000 0.244 303 N C -0.129 175.136 175.510 -0.408 0.000 1.000 303 N CA 0.765 53.288 53.050 -0.878 0.000 0.895 303 N CB -1.147 36.888 38.487 -0.753 0.000 1.119 303 N HN 0.669 nan 8.380 nan 0.000 0.569 304 D N 1.233 121.600 120.400 -0.055 0.000 2.317 304 D HA 0.129 4.770 4.640 0.000 0.000 0.252 304 D C 1.022 177.465 176.300 0.238 0.000 1.174 304 D CA -0.145 53.913 54.000 0.095 0.000 0.866 304 D CB 0.240 41.140 40.800 0.168 0.000 1.127 304 D HN 0.450 nan 8.370 nan 0.000 0.467 305 N N 2.786 121.585 118.700 0.166 0.000 2.398 305 N HA -0.025 4.715 4.740 0.000 0.000 0.188 305 N C 0.057 175.586 175.510 0.032 0.000 1.122 305 N CA -0.492 52.565 53.050 0.012 0.000 0.866 305 N CB 0.468 38.704 38.487 -0.418 0.000 0.970 305 N HN -0.007 nan 8.380 nan 0.000 0.462 306 R N 1.087 121.641 120.500 0.091 0.000 2.442 306 R HA 0.155 4.496 4.340 0.000 0.000 0.291 306 R C 1.028 177.397 176.300 0.114 0.000 1.069 306 R CA -0.014 56.141 56.100 0.092 0.000 1.022 306 R CB 0.756 31.123 30.300 0.112 0.000 0.976 306 R HN 0.048 nan 8.270 nan 0.000 0.443 307 S N 0.266 116.015 115.700 0.082 0.000 2.400 307 S HA -0.107 4.364 4.470 0.000 0.000 0.232 307 S C 0.594 175.239 174.600 0.075 0.000 1.025 307 S CA 1.342 59.590 58.200 0.081 0.000 0.993 307 S CB 0.001 63.219 63.200 0.030 0.000 0.808 307 S HN 0.585 nan 8.310 nan 0.000 0.478 308 S N -0.075 115.671 115.700 0.077 0.000 2.603 308 S HA 0.455 4.925 4.470 0.000 0.000 0.274 308 S C -1.367 173.310 174.600 0.130 0.000 1.168 308 S CA -0.665 57.580 58.200 0.075 0.000 0.963 308 S CB 1.765 64.966 63.200 0.001 0.000 1.078 308 S HN 0.108 nan 8.310 nan 0.000 0.477 309 V N 7.346 127.357 119.914 0.162 0.000 2.349 309 V HA 0.569 4.689 4.120 0.000 0.000 0.284 309 V C -0.915 175.341 176.094 0.270 0.000 1.014 309 V CA -0.609 61.822 62.300 0.218 0.000 0.826 309 V CB 0.712 32.671 31.823 0.226 0.000 1.009 309 V HN 0.926 nan 8.190 nan 0.000 0.431 310 Y N 5.282 125.690 120.300 0.180 0.000 2.620 310 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 310 Y C 0.466 176.523 175.900 0.261 0.000 1.186 310 Y CA 0.168 58.371 58.100 0.172 0.000 1.467 310 Y CB 0.699 39.236 38.460 0.128 0.000 1.262 310 Y HN 0.779 nan 8.280 nan 0.000 0.550 311 D N 4.586 124.780 120.400 -0.343 0.000 2.456 311 D HA 0.062 4.702 4.640 0.000 0.000 0.219 311 D C 0.722 176.606 176.300 -0.694 0.000 1.126 311 D CA 0.202 54.052 54.000 -0.251 0.000 0.890 311 D CB 1.305 42.186 40.800 0.135 0.000 1.025 311 D HN 0.782 nan 8.370 nan 0.000 0.511 312 S N 3.770 119.095 115.700 -0.625 0.000 2.356 312 S HA -0.134 4.336 4.470 0.000 0.000 0.223 312 S C 1.766 176.298 174.600 -0.113 0.000 1.032 312 S CA 0.971 58.934 58.200 -0.395 0.000 1.005 312 S CB 0.159 63.364 63.200 0.007 0.000 0.867 312 S HN 0.355 nan 8.310 nan 0.000 0.449 313 K N 1.573 121.949 120.400 -0.040 0.000 1.985 313 K HA 0.042 4.362 4.320 0.000 0.000 0.210 313 K C 2.427 179.039 176.600 0.020 0.000 1.047 313 K CA 1.400 57.694 56.287 0.012 0.000 0.932 313 K CB -1.318 31.198 32.500 0.027 0.000 0.716 313 K HN 0.435 nan 8.250 nan 0.000 0.439 314 A N 1.000 123.837 122.820 0.028 0.000 1.917 314 A HA -0.196 4.125 4.320 0.000 0.000 0.219 314 A C 2.406 180.014 177.584 0.039 0.000 1.182 314 A CA 2.532 54.600 52.037 0.051 0.000 0.633 314 A CB -1.037 18.016 19.000 0.090 0.000 0.819 314 A HN 0.390 nan 8.150 nan 0.000 0.448 315 T N 0.275 114.836 114.554 0.012 0.000 2.668 315 T HA -0.038 4.313 4.350 0.000 0.000 0.262 315 T C 1.831 176.587 174.700 0.094 0.000 1.045 315 T CA 1.406 63.554 62.100 0.080 0.000 1.152 315 T CB -0.406 68.560 68.868 0.164 0.000 0.864 315 T HN 0.364 nan 8.240 nan 0.000 0.419 316 L N 0.868 122.138 121.223 0.078 0.000 2.127 316 L HA -0.136 4.204 4.340 0.000 0.000 0.211 316 L C 2.606 179.517 176.870 0.069 0.000 1.089 316 L CA 1.360 56.246 54.840 0.077 0.000 0.757 316 L CB -0.547 41.552 42.059 0.066 0.000 0.899 316 L HN 0.354 nan 8.230 nan 0.000 0.434 317 Q N -0.659 119.176 119.800 0.059 0.000 2.425 317 Q HA 0.027 4.367 4.340 0.000 0.000 0.204 317 Q C 0.513 176.547 176.000 0.058 0.000 0.933 317 Q CA 0.322 56.157 55.803 0.054 0.000 0.939 317 Q CB 0.296 29.061 28.738 0.045 0.000 1.044 317 Q HN 0.448 nan 8.270 nan 0.000 0.513 318 N N 0.504 119.246 118.700 0.070 0.000 2.351 318 N HA 0.166 4.906 4.740 0.000 0.000 0.254 318 N C -0.824 174.742 175.510 0.093 0.000 1.241 318 N CA 0.034 53.127 53.050 0.071 0.000 0.883 318 N CB 0.648 39.173 38.487 0.064 0.000 1.202 318 N HN 0.145 nan 8.380 nan 0.000 0.512 319 N N 0.341 119.107 118.700 0.109 0.000 2.471 319 N HA 0.419 5.159 4.740 0.000 0.000 0.288 319 N C -0.206 175.370 175.510 0.111 0.000 1.220 319 N CA -0.504 52.632 53.050 0.144 0.000 0.893 319 N CB 2.011 40.627 38.487 0.215 0.000 1.256 319 N HN -0.026 nan 8.380 nan 0.000 0.534 320 L N 2.889 124.174 121.223 0.104 0.000 2.410 320 L HA 0.123 4.463 4.340 0.000 0.000 0.273 320 L C -0.690 176.226 176.870 0.076 0.000 1.152 320 L CA -1.156 53.718 54.840 0.057 0.000 0.855 320 L CB 0.456 42.519 42.059 0.007 0.000 1.129 320 L HN 0.445 nan 8.230 nan 0.000 0.463 321 P HA -0.226 nan 4.420 nan 0.000 0.219 321 P C 0.811 178.152 177.300 0.068 0.000 1.159 321 P CA 1.918 65.050 63.100 0.054 0.000 0.944 321 P CB 0.172 31.892 31.700 0.033 0.000 0.792 322 G N -1.093 107.741 108.800 0.057 0.000 3.993 322 G HA2 0.149 4.110 3.960 0.000 0.000 0.294 322 G HA3 0.149 4.110 3.960 0.000 0.000 0.294 322 G C -0.041 174.904 174.900 0.075 0.000 1.043 322 G CA -0.117 45.023 45.100 0.067 0.000 0.839 322 G HN 0.207 nan 8.290 nan 0.000 0.516 323 E N 0.805 121.054 120.200 0.081 0.000 2.415 323 E HA 0.217 4.567 4.350 0.000 0.000 0.262 323 E C 1.063 177.732 176.600 0.114 0.000 1.038 323 E CA 0.434 56.843 56.400 0.015 0.000 0.921 323 E CB 0.669 30.313 29.700 -0.094 0.000 0.950 323 E HN 0.219 nan 8.360 nan 0.000 0.438 324 K N 2.911 123.314 120.400 0.004 0.000 2.450 324 K HA 0.234 4.554 4.320 0.000 0.000 0.206 324 K C 0.931 177.580 176.600 0.081 0.000 1.148 324 K CA -0.242 56.147 56.287 0.170 0.000 1.014 324 K CB 0.822 33.386 32.500 0.106 0.000 0.966 324 K HN 0.250 nan 8.250 nan 0.000 0.566 325 R N -0.422 119.857 120.500 -0.369 0.000 2.437 325 R HA 0.179 4.519 4.340 0.000 0.000 0.184 325 R C 0.050 175.814 176.300 -0.895 0.000 0.850 325 R CA 0.013 55.883 56.100 -0.383 0.000 1.073 325 R CB -0.221 29.992 30.300 -0.145 0.000 1.336 325 R HN -0.040 nan 8.270 nan 0.000 0.640 326 F N 2.446 121.814 119.950 -0.969 0.000 2.434 326 F HA 0.330 4.857 4.527 0.000 0.000 0.358 326 F C -0.658 174.535 175.800 -1.011 0.000 1.136 326 F CA -0.294 57.234 58.000 -0.786 0.000 1.157 326 F CB 0.063 38.806 39.000 -0.428 0.000 1.167 326 F HN -0.204 nan 8.300 nan 0.000 0.539 327 F N 4.077 123.735 119.950 -0.487 0.000 2.620 327 F HA 0.506 5.033 4.527 -0.000 0.000 0.320 327 F C -0.440 175.272 175.800 -0.147 0.000 1.069 327 F CA -1.283 56.557 58.000 -0.265 0.000 0.953 327 F CB 1.732 40.539 39.000 -0.321 0.000 1.322 327 F HN 0.116 nan 8.300 nan 0.000 0.479 328 K N 1.411 121.967 120.400 0.261 0.000 2.397 328 K HA 0.775 5.095 4.320 0.000 0.000 0.253 328 K C -2.117 174.617 176.600 0.224 0.000 0.932 328 K CA -0.490 55.922 56.287 0.208 0.000 0.795 328 K CB 1.972 34.568 32.500 0.159 0.000 1.159 328 K HN 0.531 nan 8.250 nan 0.000 0.424 329 V N 4.082 124.115 119.914 0.199 0.000 2.540 329 V HA 0.414 4.535 4.120 0.000 0.000 0.302 329 V C -0.697 175.468 176.094 0.118 0.000 1.035 329 V CA -0.917 61.492 62.300 0.181 0.000 0.873 329 V CB 1.911 33.801 31.823 0.111 0.000 0.992 329 V HN 0.534 nan 8.190 nan 0.000 0.428 330 V N 3.313 123.306 119.914 0.132 0.000 2.459 330 V HA 0.745 4.865 4.120 0.000 0.000 0.295 330 V C -0.083 176.020 176.094 0.013 0.000 1.029 330 V CA -0.185 62.111 62.300 -0.007 0.000 0.874 330 V CB 1.873 33.652 31.823 -0.074 0.000 0.985 330 V HN 0.880 nan 8.190 nan 0.000 0.438 331 S N 3.561 119.199 115.700 -0.105 0.000 2.572 331 S HA 0.654 5.125 4.470 0.000 0.000 0.274 331 S C -1.489 173.021 174.600 -0.149 0.000 1.150 331 S CA -0.591 57.594 58.200 -0.025 0.000 0.944 331 S CB 0.829 64.074 63.200 0.075 0.000 1.071 331 S HN 0.528 nan 8.310 nan 0.000 0.479 332 W N 3.263 124.442 121.300 -0.202 0.000 2.260 332 W HA 0.708 5.368 4.660 0.000 0.000 0.366 332 W C -0.492 176.004 176.519 -0.038 0.000 1.315 332 W CA -0.154 56.987 57.345 -0.339 0.000 1.458 332 W CB 0.514 29.212 29.460 -1.268 0.000 1.255 332 W HN 0.672 nan 8.180 nan 0.000 0.671 333 Y N -1.312 118.978 120.300 -0.016 0.000 2.393 333 Y HA 0.175 4.725 4.550 0.000 0.000 0.320 333 Y C -1.112 174.832 175.900 0.073 0.000 1.241 333 Y CA -2.036 56.080 58.100 0.028 0.000 1.122 333 Y CB 0.104 38.573 38.460 0.014 0.000 1.322 333 Y HN 0.375 nan 8.280 nan 0.000 0.441 334 D N 4.650 125.152 120.400 0.170 0.000 2.498 334 D HA -0.007 4.634 4.640 0.000 0.000 0.229 334 D C 0.901 177.304 176.300 0.173 0.000 1.188 334 D CA 0.459 54.545 54.000 0.143 0.000 1.028 334 D CB 0.179 41.141 40.800 0.269 0.000 1.087 334 D HN 0.806 nan 8.370 nan 0.000 0.510 335 N N 2.651 121.329 118.700 -0.036 0.000 2.314 335 N HA -0.257 4.484 4.740 0.000 0.000 0.191 335 N C 0.752 176.395 175.510 0.221 0.000 1.007 335 N CA 1.245 54.354 53.050 0.099 0.000 0.883 335 N CB 0.053 38.452 38.487 -0.146 0.000 0.969 335 N HN 0.569 nan 8.380 nan 0.000 0.441 336 E N -0.392 119.960 120.200 0.254 0.000 2.057 336 E HA -0.004 4.346 4.350 0.000 0.000 0.191 336 E C 1.747 178.536 176.600 0.314 0.000 0.959 336 E CA -0.075 56.510 56.400 0.307 0.000 0.828 336 E CB -0.337 29.602 29.700 0.398 0.000 0.800 336 E HN 0.314 nan 8.360 nan 0.000 0.460 337 W N 1.907 123.256 121.300 0.083 0.000 2.332 337 W HA -0.229 4.431 4.660 0.000 0.000 0.321 337 W C 2.348 178.917 176.519 0.082 0.000 1.219 337 W CA 1.971 59.309 57.345 -0.011 0.000 1.277 337 W CB -0.182 29.227 29.460 -0.084 0.000 1.161 337 W HN 0.096 nan 8.180 nan 0.000 0.476 338 A N -0.246 122.730 122.820 0.259 0.000 1.873 338 A HA -0.329 3.992 4.320 0.000 0.000 0.218 338 A C 1.798 179.455 177.584 0.121 0.000 1.193 338 A CA 2.018 54.140 52.037 0.141 0.000 0.629 338 A CB -1.890 17.243 19.000 0.221 0.000 0.826 338 A HN 0.529 nan 8.150 nan 0.000 0.447 339 Y N 1.455 121.808 120.300 0.088 0.000 2.151 339 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 339 Y C 2.788 178.687 175.900 -0.000 0.000 1.166 339 Y CA 1.699 59.832 58.100 0.054 0.000 1.163 339 Y CB -0.477 38.036 38.460 0.087 0.000 0.974 339 Y HN 0.314 nan 8.280 nan 0.000 0.511 340 S N -0.821 114.849 115.700 -0.050 0.000 2.368 340 S HA -0.230 4.240 4.470 0.000 0.000 0.225 340 S C 1.606 176.032 174.600 -0.290 0.000 1.030 340 S CA 1.587 59.667 58.200 -0.200 0.000 0.999 340 S CB -0.544 62.534 63.200 -0.204 0.000 0.844 340 S HN 0.613 nan 8.310 nan 0.000 0.459 341 H N 1.217 120.055 119.070 -0.387 0.000 2.387 341 H HA 0.104 4.660 4.556 0.000 0.000 0.299 341 H C 2.345 177.512 175.328 -0.268 0.000 1.090 341 H CA 1.141 56.987 56.048 -0.337 0.000 1.332 341 H CB 0.026 29.605 29.762 -0.304 0.000 1.386 341 H HN 0.059 nan 8.280 nan 0.000 0.516 342 R N 0.100 120.504 120.500 -0.160 0.000 2.081 342 R HA -0.074 4.266 4.340 0.000 0.000 0.235 342 R C 2.375 178.502 176.300 -0.288 0.000 1.131 342 R CA 0.824 56.798 56.100 -0.211 0.000 0.960 342 R CB -0.954 29.209 30.300 -0.228 0.000 0.856 342 R HN 0.249 nan 8.270 nan 0.000 0.436 343 V N 0.759 120.430 119.914 -0.404 0.000 2.332 343 V HA -0.218 3.903 4.120 0.000 0.000 0.248 343 V C 2.579 178.525 176.094 -0.247 0.000 1.055 343 V CA 1.672 63.766 62.300 -0.344 0.000 1.038 343 V CB -0.524 31.091 31.823 -0.348 0.000 0.651 343 V HN 0.028 nan 8.190 nan 0.000 0.450 344 V N 0.151 119.911 119.914 -0.257 0.000 2.295 344 V HA -0.253 3.867 4.120 0.000 0.000 0.246 344 V C 2.289 178.265 176.094 -0.196 0.000 1.049 344 V CA 2.208 64.366 62.300 -0.236 0.000 1.024 344 V CB -0.718 30.927 31.823 -0.297 0.000 0.648 344 V HN 0.564 nan 8.190 nan 0.000 0.447 345 D N -0.134 120.162 120.400 -0.174 0.000 2.144 345 D HA -0.152 4.489 4.640 0.000 0.000 0.199 345 D C 1.966 178.203 176.300 -0.106 0.000 0.984 345 D CA 1.114 55.042 54.000 -0.120 0.000 0.834 345 D CB -0.280 40.462 40.800 -0.098 0.000 0.955 345 D HN 0.351 nan 8.370 nan 0.000 0.465 346 L N 0.676 121.808 121.223 -0.150 0.000 2.046 346 L HA -0.133 4.208 4.340 0.000 0.000 0.208 346 L C 2.215 179.000 176.870 -0.141 0.000 1.077 346 L CA 1.314 56.062 54.840 -0.152 0.000 0.747 346 L CB -0.497 41.452 42.059 -0.185 0.000 0.896 346 L HN -0.134 nan 8.230 nan 0.000 0.432 347 V N 0.048 119.857 119.914 -0.174 0.000 2.343 347 V HA -0.276 3.844 4.120 0.000 0.000 0.247 347 V C 2.698 178.615 176.094 -0.295 0.000 1.051 347 V CA 2.136 64.296 62.300 -0.234 0.000 1.036 347 V CB -0.697 30.987 31.823 -0.232 0.000 0.654 347 V HN 0.465 nan 8.190 nan 0.000 0.451 348 R N -1.387 118.986 120.500 -0.211 0.000 2.115 348 R HA -0.158 4.182 4.340 0.000 0.000 0.230 348 R C 2.275 178.500 176.300 -0.125 0.000 1.111 348 R CA 1.697 57.683 56.100 -0.189 0.000 0.976 348 R CB -0.430 29.790 30.300 -0.133 0.000 0.870 348 R HN 0.631 nan 8.270 nan 0.000 0.445 349 Y N 1.210 121.397 120.300 -0.188 0.000 2.153 349 Y HA -0.129 4.421 4.550 0.000 0.000 0.289 349 Y C 2.248 178.066 175.900 -0.138 0.000 1.127 349 Y CA 1.541 59.559 58.100 -0.136 0.000 1.131 349 Y CB -0.068 38.313 38.460 -0.132 0.000 0.995 349 Y HN -0.132 nan 8.280 nan 0.000 0.505 350 M N -0.188 119.356 119.600 -0.094 0.000 2.080 350 M HA -0.264 4.216 4.480 0.000 0.000 0.260 350 M C 2.469 178.760 176.300 -0.014 0.000 1.068 350 M CA 1.915 57.095 55.300 -0.199 0.000 1.109 350 M CB -0.625 31.783 32.600 -0.319 0.000 1.342 350 M HN 0.440 nan 8.290 nan 0.000 0.405 351 A N 0.335 123.022 122.820 -0.223 0.000 1.883 351 A HA -0.093 4.227 4.320 0.000 0.000 0.217 351 A C 2.361 179.896 177.584 -0.083 0.000 1.186 351 A CA 2.049 53.945 52.037 -0.235 0.000 0.624 351 A CB -1.034 17.603 19.000 -0.605 0.000 0.822 351 A HN 0.524 nan 8.150 nan 0.000 0.444 352 A N -0.796 121.933 122.820 -0.152 0.000 1.972 352 A HA -0.126 4.195 4.320 0.000 0.000 0.219 352 A C 2.101 179.610 177.584 -0.125 0.000 1.169 352 A CA 2.038 53.992 52.037 -0.139 0.000 0.635 352 A CB -0.326 18.566 19.000 -0.181 0.000 0.810 352 A HN 0.535 nan 8.150 nan 0.000 0.446 353 K N -0.689 119.624 120.400 -0.144 0.000 2.211 353 K HA -0.053 4.267 4.320 0.000 0.000 0.201 353 K C 1.134 177.766 176.600 0.054 0.000 1.052 353 K CA 0.962 57.205 56.287 -0.075 0.000 0.973 353 K CB 0.036 32.490 32.500 -0.076 0.000 0.766 353 K HN 0.311 nan 8.250 nan 0.000 0.466 354 D N 0.469 120.957 120.400 0.146 0.000 2.144 354 D HA -0.124 4.516 4.640 0.000 0.000 0.200 354 D C 1.665 178.019 176.300 0.090 0.000 0.978 354 D CA 1.282 55.382 54.000 0.167 0.000 0.833 354 D CB 0.022 40.993 40.800 0.285 0.000 0.961 354 D HN 0.314 nan 8.370 nan 0.000 0.470 355 A N 1.081 123.941 122.820 0.067 0.000 1.897 355 A HA 0.074 4.395 4.320 0.000 0.000 0.215 355 A C 2.328 179.919 177.584 0.011 0.000 1.181 355 A CA 1.770 53.828 52.037 0.037 0.000 0.620 355 A CB -0.620 18.393 19.000 0.022 0.000 0.821 355 A HN 0.207 nan 8.150 nan 0.000 0.443 356 A N 0.581 123.397 122.820 -0.005 0.000 1.883 356 A HA -0.150 4.170 4.320 0.000 0.000 0.217 356 A C 2.470 180.048 177.584 -0.010 0.000 1.186 356 A CA 2.527 54.555 52.037 -0.016 0.000 0.624 356 A CB -1.025 17.955 19.000 -0.034 0.000 0.822 356 A HN 1.054 nan 8.150 nan 0.000 0.444 357 S N -1.473 114.223 115.700 -0.007 0.000 2.515 357 S HA 0.223 4.694 4.470 0.000 0.000 0.231 357 S C 0.768 175.365 174.600 -0.005 0.000 0.987 357 S CA 0.733 58.927 58.200 -0.011 0.000 0.936 357 S CB -0.672 62.515 63.200 -0.022 0.000 0.766 357 S HN 0.903 nan 8.310 nan 0.000 0.528 358 S N 0.000 115.702 115.700 0.004 0.000 2.498 358 S HA 0.000 4.470 4.470 0.000 0.000 0.327 358 S CA 0.000 58.204 58.200 0.006 0.000 1.107 358 S CB 0.000 63.200 63.200 0.000 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517