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 1a7k_1_D 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 0.000 177.563 177.584 -0.036 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 P HA 0.410 nan 4.420 nan 0.000 0.271 2 P C -0.429 176.849 177.300 -0.036 0.000 1.233 2 P CA 0.096 63.165 63.100 -0.052 0.000 0.764 2 P CB 0.094 31.759 31.700 -0.058 0.000 0.825 3 I N 3.607 124.137 120.570 -0.066 0.000 2.618 3 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 3 I C 0.921 177.032 176.117 -0.011 0.000 1.146 3 I CA -0.049 61.209 61.300 -0.071 0.000 1.425 3 I CB 0.234 38.106 38.000 -0.214 0.000 1.383 3 I HN 0.098 nan 8.210 nan 0.000 0.562 4 K N 7.431 127.875 120.400 0.073 0.000 2.267 4 K HA 0.426 4.746 4.320 -0.000 0.000 0.282 4 K C -0.394 176.255 176.600 0.083 0.000 1.078 4 K CA -0.341 55.992 56.287 0.077 0.000 0.903 4 K CB 1.263 33.812 32.500 0.082 0.000 1.111 4 K HN 0.535 nan 8.250 nan 0.000 0.475 5 V N -1.167 118.763 119.914 0.027 0.000 3.074 5 V HA 0.981 5.101 4.120 -0.000 0.000 0.314 5 V C 0.043 176.091 176.094 -0.077 0.000 1.117 5 V CA -0.956 61.328 62.300 -0.028 0.000 1.014 5 V CB 2.144 33.951 31.823 -0.027 0.000 1.057 5 V HN 0.705 nan 8.190 nan 0.000 0.438 6 G N 1.473 110.148 108.800 -0.207 0.000 2.696 6 G HA2 0.690 4.650 3.960 -0.000 0.000 0.295 6 G HA3 0.690 4.650 3.960 -0.000 0.000 0.295 6 G C -1.635 173.176 174.900 -0.149 0.000 1.398 6 G CA -0.741 44.235 45.100 -0.208 0.000 0.920 6 G HN 0.658 nan 8.290 nan 0.000 0.492 7 I N 1.314 121.909 120.570 0.042 0.000 2.378 7 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 7 I C -0.288 175.980 176.117 0.250 0.000 0.992 7 I CA -0.982 60.399 61.300 0.136 0.000 1.154 7 I CB 1.473 39.623 38.000 0.250 0.000 1.315 7 I HN 0.534 nan 8.210 nan 0.000 0.448 8 N N 4.747 123.604 118.700 0.263 0.000 2.469 8 N HA 0.478 5.218 4.740 -0.000 0.000 0.253 8 N C 0.005 175.711 175.510 0.328 0.000 0.970 8 N CA -0.083 53.192 53.050 0.376 0.000 0.940 8 N CB 1.063 39.827 38.487 0.460 0.000 1.128 8 N HN 0.937 nan 8.380 nan 0.000 0.503 9 G N 3.338 112.337 108.800 0.331 0.000 2.830 9 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.298 9 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.298 9 G C -0.747 174.363 174.900 0.350 0.000 1.031 9 G CA -0.758 44.518 45.100 0.294 0.000 1.179 9 G HN 0.577 nan 8.290 nan 0.000 0.527 10 F N 3.481 123.535 119.950 0.173 0.000 2.669 10 F HA 0.517 5.044 4.527 -0.000 0.000 0.353 10 F C 1.201 177.062 175.800 0.101 0.000 1.192 10 F CA -0.023 58.072 58.000 0.159 0.000 1.317 10 F CB -0.100 39.058 39.000 0.263 0.000 1.652 10 F HN 0.548 nan 8.300 nan 0.000 0.608 11 G N 1.688 110.526 108.800 0.063 0.000 3.182 11 G HA2 0.134 4.094 3.960 -0.000 0.000 0.167 11 G HA3 0.134 4.094 3.960 -0.000 0.000 0.167 11 G C 1.212 176.086 174.900 -0.043 0.000 1.537 11 G CA -0.262 44.844 45.100 0.010 0.000 1.046 11 G HN 0.141 nan 8.290 nan 0.000 0.580 12 R N -0.463 120.054 120.500 0.029 0.000 2.064 12 R HA 0.063 4.403 4.340 -0.000 0.000 0.228 12 R C 2.430 178.774 176.300 0.073 0.000 1.144 12 R CA 0.704 56.842 56.100 0.063 0.000 0.932 12 R CB -1.085 29.280 30.300 0.108 0.000 0.833 12 R HN 0.358 nan 8.270 nan 0.000 0.429 13 I N 0.467 121.097 120.570 0.099 0.000 2.493 13 I HA -0.088 4.082 4.170 -0.000 0.000 0.254 13 I C 2.283 178.452 176.117 0.087 0.000 1.160 13 I CA 1.186 62.563 61.300 0.129 0.000 1.445 13 I CB -1.634 36.476 38.000 0.183 0.000 1.086 13 I HN 0.220 nan 8.210 nan 0.000 0.433 14 G N 1.122 109.958 108.800 0.059 0.000 2.453 14 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 14 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 14 G C 1.843 176.691 174.900 -0.086 0.000 1.201 14 G CA 0.250 45.392 45.100 0.071 0.000 0.784 14 G HN 0.290 nan 8.290 nan 0.000 0.545 15 R N -0.647 119.629 120.500 -0.373 0.000 2.120 15 R HA 0.047 4.387 4.340 -0.000 0.000 0.234 15 R C 2.582 178.853 176.300 -0.048 0.000 1.123 15 R CA 1.015 56.839 56.100 -0.461 0.000 0.975 15 R CB -0.246 29.743 30.300 -0.518 0.000 0.866 15 R HN 0.285 nan 8.270 nan 0.000 0.446 16 M N -0.062 119.532 119.600 -0.010 0.000 2.254 16 M HA -0.064 4.416 4.480 -0.000 0.000 0.265 16 M C 2.272 178.498 176.300 -0.123 0.000 1.066 16 M CA 1.076 56.364 55.300 -0.020 0.000 1.123 16 M CB -0.466 32.149 32.600 0.026 0.000 1.388 16 M HN -0.046 nan 8.290 nan 0.000 0.425 17 V N -0.066 119.818 119.914 -0.051 0.000 2.307 17 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 17 V C 2.227 178.295 176.094 -0.043 0.000 1.045 17 V CA 1.658 63.903 62.300 -0.092 0.000 1.024 17 V CB -0.855 30.964 31.823 -0.007 0.000 0.651 17 V HN 0.297 nan 8.190 nan 0.000 0.449 18 F N 0.498 120.433 119.950 -0.026 0.000 2.161 18 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 18 F C 2.524 178.318 175.800 -0.010 0.000 1.089 18 F CA 2.081 60.100 58.000 0.032 0.000 1.282 18 F CB -0.272 38.860 39.000 0.221 0.000 1.010 18 F HN 0.109 nan 8.300 nan 0.000 0.485 19 Q N 0.005 119.844 119.800 0.065 0.000 2.079 19 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 19 Q C 2.395 178.295 176.000 -0.168 0.000 0.974 19 Q CA 1.329 57.179 55.803 0.078 0.000 0.840 19 Q CB -0.358 28.496 28.738 0.193 0.000 0.898 19 Q HN 0.508 nan 8.270 nan 0.000 0.430 20 A N 0.562 123.141 122.820 -0.402 0.000 1.972 20 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 20 A C 1.939 179.268 177.584 -0.424 0.000 1.169 20 A CA 0.918 52.555 52.037 -0.667 0.000 0.635 20 A CB -0.474 17.804 19.000 -1.203 0.000 0.810 20 A HN 0.376 nan 8.150 nan 0.000 0.446 21 I N -1.126 119.227 120.570 -0.363 0.000 2.286 21 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 21 I C 2.364 178.303 176.117 -0.295 0.000 1.104 21 I CA 0.873 61.985 61.300 -0.313 0.000 1.397 21 I CB -0.302 37.514 38.000 -0.307 0.000 1.072 21 I HN 0.371 nan 8.210 nan 0.000 0.417 22 C N 0.503 119.582 119.300 -0.368 0.000 2.466 22 C HA -0.122 4.338 4.460 -0.000 0.000 0.278 22 C C 2.375 177.332 174.990 -0.055 0.000 1.288 22 C CA 0.647 59.513 59.018 -0.252 0.000 1.722 22 C CB -0.912 26.628 27.740 -0.333 0.000 2.017 22 C HN 0.489 nan 8.230 nan 0.000 0.488 23 D N 0.330 120.725 120.400 -0.008 0.000 2.178 23 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 23 D C 2.102 178.409 176.300 0.012 0.000 0.974 23 D CA 1.064 55.091 54.000 0.045 0.000 0.841 23 D CB -0.399 40.462 40.800 0.102 0.000 0.953 23 D HN 0.576 nan 8.370 nan 0.000 0.478 24 Q N -0.859 118.913 119.800 -0.047 0.000 2.444 24 Q HA 0.187 4.527 4.340 -0.000 0.000 0.206 24 Q C 1.087 177.060 176.000 -0.044 0.000 0.948 24 Q CA 0.436 56.217 55.803 -0.037 0.000 0.946 24 Q CB 0.544 29.239 28.738 -0.070 0.000 1.027 24 Q HN 0.319 nan 8.270 nan 0.000 0.513 25 G N 0.332 109.102 108.800 -0.050 0.000 2.184 25 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 25 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 25 G C 0.588 175.443 174.900 -0.074 0.000 0.975 25 G CA 0.285 45.356 45.100 -0.049 0.000 0.642 25 G HN 0.290 nan 8.290 nan 0.000 0.536 26 L N 0.167 121.330 121.223 -0.100 0.000 2.141 26 L HA 0.319 4.659 4.340 -0.000 0.000 0.209 26 L C 1.810 178.603 176.870 -0.129 0.000 1.094 26 L CA 0.786 55.558 54.840 -0.114 0.000 0.763 26 L CB -0.608 41.371 42.059 -0.132 0.000 0.908 26 L HN 0.537 nan 8.230 nan 0.000 0.437 27 I N 0.215 120.695 120.570 -0.150 0.000 2.845 27 I HA 0.252 4.422 4.170 -0.000 0.000 0.296 27 I C 1.504 177.528 176.117 -0.154 0.000 1.216 27 I CA 1.065 62.275 61.300 -0.149 0.000 1.438 27 I CB 0.231 38.122 38.000 -0.181 0.000 1.342 27 I HN 0.432 nan 8.210 nan 0.000 0.577 28 G N 3.793 112.447 108.800 -0.244 0.000 2.990 28 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.225 28 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.225 28 G C 0.861 175.621 174.900 -0.232 0.000 1.304 28 G CA 1.213 46.088 45.100 -0.374 0.000 0.816 28 G HN 0.978 nan 8.290 nan 0.000 0.528 29 T N -2.307 112.156 114.554 -0.151 0.000 3.065 29 T HA 0.334 4.684 4.350 -0.000 0.000 0.234 29 T C 1.726 176.367 174.700 -0.098 0.000 1.017 29 T CA 1.468 63.503 62.100 -0.110 0.000 1.292 29 T CB -0.261 68.557 68.868 -0.083 0.000 1.005 29 T HN 0.200 nan 8.240 nan 0.000 0.423 30 E N 1.168 121.312 120.200 -0.093 0.000 2.038 30 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 30 E C 0.710 177.248 176.600 -0.104 0.000 1.000 30 E CA 0.872 57.217 56.400 -0.092 0.000 0.803 30 E CB -0.148 29.498 29.700 -0.091 0.000 0.750 30 E HN 0.573 nan 8.360 nan 0.000 0.448 31 I N 0.371 120.874 120.570 -0.112 0.000 2.693 31 I HA 0.154 4.324 4.170 -0.000 0.000 0.303 31 I C -0.659 175.408 176.117 -0.084 0.000 1.025 31 I CA -0.729 60.508 61.300 -0.106 0.000 1.086 31 I CB 1.875 39.803 38.000 -0.120 0.000 1.268 31 I HN -0.156 nan 8.210 nan 0.000 0.440 32 D N 4.198 124.576 120.400 -0.037 0.000 2.469 32 D HA 0.325 4.965 4.640 -0.000 0.000 0.251 32 D C -1.154 175.228 176.300 0.137 0.000 1.173 32 D CA -0.273 53.743 54.000 0.027 0.000 0.882 32 D CB 1.582 42.380 40.800 -0.002 0.000 1.129 32 D HN 0.060 nan 8.370 nan 0.000 0.549 33 V N 5.129 125.209 119.914 0.277 0.000 2.372 33 V HA 0.090 4.210 4.120 -0.000 0.000 0.261 33 V C 1.483 177.657 176.094 0.133 0.000 1.055 33 V CA -0.386 62.038 62.300 0.206 0.000 0.930 33 V CB 0.936 32.940 31.823 0.302 0.000 1.031 33 V HN 0.543 nan 8.190 nan 0.000 0.479 34 V N 3.861 123.827 119.914 0.087 0.000 2.302 34 V HA 0.190 4.310 4.120 -0.000 0.000 0.243 34 V C 0.997 177.090 176.094 -0.002 0.000 1.036 34 V CA 1.712 64.047 62.300 0.059 0.000 1.020 34 V CB -0.264 31.618 31.823 0.098 0.000 0.657 34 V HN 0.929 nan 8.190 nan 0.000 0.453 35 A N -0.406 122.432 122.820 0.030 0.000 2.589 35 A HA 0.677 4.997 4.320 -0.000 0.000 0.296 35 A C -1.037 176.529 177.584 -0.031 0.000 1.062 35 A CA -0.214 51.810 52.037 -0.021 0.000 0.686 35 A CB 1.857 20.900 19.000 0.073 0.000 1.282 35 A HN 0.599 nan 8.150 nan 0.000 0.404 36 V N -0.417 119.350 119.914 -0.244 0.000 2.547 36 V HA 0.910 5.030 4.120 -0.000 0.000 0.299 36 V C -0.510 175.499 176.094 -0.142 0.000 1.040 36 V CA -0.738 61.373 62.300 -0.315 0.000 0.913 36 V CB 1.320 32.553 31.823 -0.983 0.000 0.992 36 V HN 0.866 nan 8.190 nan 0.000 0.449 37 V N 3.736 123.704 119.914 0.090 0.000 2.487 37 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 37 V C -0.450 175.818 176.094 0.289 0.000 1.028 37 V CA -0.136 62.274 62.300 0.183 0.000 0.860 37 V CB 1.201 33.162 31.823 0.231 0.000 0.991 37 V HN 1.135 nan 8.190 nan 0.000 0.427 38 D N 2.552 123.141 120.400 0.315 0.000 2.692 38 D HA 0.321 4.961 4.640 -0.000 0.000 0.303 38 D C 0.727 177.159 176.300 0.220 0.000 1.278 38 D CA -0.604 53.571 54.000 0.292 0.000 0.852 38 D CB 2.047 43.036 40.800 0.316 0.000 1.375 38 D HN 0.238 nan 8.370 nan 0.000 0.453 39 M N 0.051 119.746 119.600 0.158 0.000 2.113 39 M HA -0.135 4.345 4.480 -0.000 0.000 0.255 39 M C 1.385 177.753 176.300 0.113 0.000 1.073 39 M CA 1.688 57.055 55.300 0.112 0.000 1.091 39 M CB -1.552 31.095 32.600 0.079 0.000 1.309 39 M HN 0.212 nan 8.290 nan 0.000 0.407 40 S N -0.600 115.183 115.700 0.139 0.000 2.758 40 S HA 0.406 4.876 4.470 -0.000 0.000 0.292 40 S C 0.694 175.477 174.600 0.304 0.000 1.131 40 S CA -0.118 58.177 58.200 0.158 0.000 0.997 40 S CB 1.389 64.655 63.200 0.110 0.000 1.111 40 S HN 0.473 nan 8.310 nan 0.000 0.552 41 T N -0.767 113.947 114.554 0.266 0.000 3.337 41 T HA 0.322 4.672 4.350 -0.000 0.000 0.299 41 T C -0.067 174.780 174.700 0.246 0.000 0.998 41 T CA -0.440 61.810 62.100 0.251 0.000 0.948 41 T CB -1.045 67.874 68.868 0.086 0.000 1.170 41 T HN 0.565 nan 8.240 nan 0.000 0.508 42 N N 1.168 120.075 118.700 0.346 0.000 2.448 42 N HA 0.422 5.162 4.740 -0.000 0.000 0.250 42 N C 1.545 177.329 175.510 0.458 0.000 1.136 42 N CA -0.062 53.162 53.050 0.289 0.000 0.953 42 N CB 0.567 39.186 38.487 0.219 0.000 1.251 42 N HN 0.375 nan 8.380 nan 0.000 0.502 43 A N 3.553 126.531 122.820 0.263 0.000 2.076 43 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 43 A C 1.801 179.562 177.584 0.296 0.000 1.160 43 A CA 1.269 53.433 52.037 0.211 0.000 0.653 43 A CB -0.209 18.793 19.000 0.003 0.000 0.801 43 A HN 0.820 nan 8.150 nan 0.000 0.455 44 E N -1.687 118.669 120.200 0.260 0.000 2.077 44 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 44 E C 1.872 178.672 176.600 0.332 0.000 0.989 44 E CA 1.424 57.970 56.400 0.244 0.000 0.800 44 E CB -0.316 29.492 29.700 0.179 0.000 0.746 44 E HN 0.766 nan 8.360 nan 0.000 0.452 45 Y N 0.463 120.887 120.300 0.208 0.000 2.145 45 Y HA -0.218 4.332 4.550 -0.000 0.000 0.286 45 Y C 1.801 177.844 175.900 0.238 0.000 1.145 45 Y CA 1.254 59.456 58.100 0.170 0.000 1.148 45 Y CB -0.447 38.042 38.460 0.048 0.000 0.981 45 Y HN -0.041 nan 8.280 nan 0.000 0.507 46 F N -0.157 119.883 119.950 0.150 0.000 2.126 46 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 46 F C 2.637 178.510 175.800 0.122 0.000 1.096 46 F CA 1.586 59.646 58.000 0.100 0.000 1.255 46 F CB -1.142 37.897 39.000 0.065 0.000 0.997 46 F HN 0.126 nan 8.300 nan 0.000 0.479 47 A N -0.512 122.521 122.820 0.355 0.000 1.873 47 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 47 A C 2.087 179.823 177.584 0.253 0.000 1.193 47 A CA 2.038 54.240 52.037 0.276 0.000 0.629 47 A CB -1.650 17.496 19.000 0.243 0.000 0.826 47 A HN 0.536 nan 8.150 nan 0.000 0.447 48 Y N 0.492 120.874 120.300 0.136 0.000 2.181 48 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 48 Y C 2.503 178.447 175.900 0.072 0.000 1.146 48 Y CA 2.312 60.495 58.100 0.139 0.000 1.164 48 Y CB -0.390 38.140 38.460 0.117 0.000 0.982 48 Y HN 0.437 nan 8.280 nan 0.000 0.515 49 Q N -0.541 119.192 119.800 -0.112 0.000 2.170 49 Q HA -0.202 4.138 4.340 -0.000 0.000 0.203 49 Q C 2.161 178.088 176.000 -0.122 0.000 0.976 49 Q CA 1.906 57.563 55.803 -0.242 0.000 0.858 49 Q CB -0.147 28.422 28.738 -0.282 0.000 0.907 49 Q HN 0.599 nan 8.270 nan 0.000 0.433 50 M N -0.229 119.389 119.600 0.029 0.000 2.287 50 M HA -0.076 4.404 4.480 -0.000 0.000 0.266 50 M C 1.732 178.040 176.300 0.013 0.000 1.079 50 M CA 1.207 56.587 55.300 0.133 0.000 1.146 50 M CB 0.171 32.990 32.600 0.366 0.000 1.374 50 M HN -0.056 nan 8.290 nan 0.000 0.435 51 K N -0.679 119.667 120.400 -0.090 0.000 2.296 51 K HA 0.002 4.322 4.320 -0.000 0.000 0.200 51 K C -0.350 175.875 176.600 -0.625 0.000 1.048 51 K CA 0.752 56.835 56.287 -0.341 0.000 0.966 51 K CB 0.044 32.326 32.500 -0.364 0.000 0.754 51 K HN 0.389 nan 8.250 nan 0.000 0.466 52 H N -0.102 118.839 119.070 -0.215 0.000 2.906 52 H HA 0.237 4.793 4.556 -0.000 0.000 0.324 52 H C -1.395 173.812 175.328 -0.203 0.000 0.973 52 H CA -0.794 55.125 56.048 -0.215 0.000 1.321 52 H CB 1.416 31.004 29.762 -0.289 0.000 1.535 52 H HN -0.065 nan 8.280 nan 0.000 0.518 53 D N 2.308 122.699 120.400 -0.015 0.000 2.492 53 D HA 0.113 4.753 4.640 -0.000 0.000 0.248 53 D C 0.643 176.937 176.300 -0.011 0.000 1.101 53 D CA -0.355 53.642 54.000 -0.004 0.000 0.840 53 D CB 2.047 42.882 40.800 0.057 0.000 1.209 53 D HN 0.498 nan 8.370 nan 0.000 0.524 54 T N 2.131 116.673 114.554 -0.020 0.000 2.699 54 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 54 T C 1.714 176.360 174.700 -0.089 0.000 1.036 54 T CA 1.179 63.258 62.100 -0.035 0.000 1.147 54 T CB 0.266 69.125 68.868 -0.014 0.000 0.862 54 T HN 0.300 nan 8.240 nan 0.000 0.446 55 V N -0.192 119.623 119.914 -0.165 0.000 3.125 55 V HA 0.052 4.172 4.120 -0.000 0.000 0.249 55 V C 1.620 177.432 176.094 -0.471 0.000 1.113 55 V CA 0.844 62.936 62.300 -0.347 0.000 1.106 55 V CB -0.167 31.366 31.823 -0.483 0.000 0.768 55 V HN 0.540 nan 8.190 nan 0.000 0.468 56 H N -0.324 118.699 119.070 -0.077 0.000 2.755 56 H HA 0.438 4.994 4.556 -0.000 0.000 0.273 56 H C 1.333 176.585 175.328 -0.128 0.000 1.055 56 H CA 0.711 56.672 56.048 -0.146 0.000 1.191 56 H CB 0.625 30.323 29.762 -0.107 0.000 1.536 56 H HN 0.427 nan 8.280 nan 0.000 0.529 57 G N 1.989 110.785 108.800 -0.008 0.000 2.697 57 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.240 57 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.240 57 G C -0.273 174.602 174.900 -0.041 0.000 1.346 57 G CA -0.608 44.473 45.100 -0.031 0.000 0.887 57 G HN 0.378 nan 8.290 nan 0.000 0.569 58 R N 1.560 122.011 120.500 -0.083 0.000 2.442 58 R HA 0.370 4.710 4.340 -0.000 0.000 0.291 58 R C -1.498 174.704 176.300 -0.163 0.000 1.069 58 R CA -0.587 55.421 56.100 -0.152 0.000 1.022 58 R CB 0.442 30.642 30.300 -0.167 0.000 0.976 58 R HN 0.551 nan 8.270 nan 0.000 0.443 59 P HA 0.019 nan 4.420 nan 0.000 0.272 59 P C -0.473 176.608 177.300 -0.366 0.000 1.240 59 P CA -0.209 62.665 63.100 -0.378 0.000 0.791 59 P CB 0.895 32.047 31.700 -0.912 0.000 0.978 60 K N 0.191 120.450 120.400 -0.235 0.000 2.155 60 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 60 K C 1.216 177.763 176.600 -0.089 0.000 1.052 60 K CA 0.997 57.217 56.287 -0.112 0.000 0.948 60 K CB -0.445 32.053 32.500 -0.004 0.000 0.728 60 K HN 0.545 nan 8.250 nan 0.000 0.448 61 Y N 1.245 121.564 120.300 0.031 0.000 2.183 61 Y HA 0.121 4.671 4.550 -0.000 0.000 0.380 61 Y C 0.400 176.329 175.900 0.047 0.000 1.308 61 Y CA -0.872 57.248 58.100 0.034 0.000 1.813 61 Y CB -0.467 38.013 38.460 0.034 0.000 1.584 61 Y HN -0.160 nan 8.280 nan 0.000 0.665 62 T N -0.713 114.115 114.554 0.457 0.000 2.881 62 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 62 T C -1.339 173.579 174.700 0.363 0.000 1.000 62 T CA -0.790 61.493 62.100 0.306 0.000 0.978 62 T CB 1.089 70.054 68.868 0.162 0.000 0.997 62 T HN 0.939 nan 8.240 nan 0.000 0.443 63 V N 2.023 122.131 119.914 0.322 0.000 2.656 63 V HA 0.734 4.854 4.120 -0.000 0.000 0.307 63 V C -1.271 174.923 176.094 0.167 0.000 1.051 63 V CA -0.518 61.935 62.300 0.256 0.000 0.893 63 V CB 1.862 33.894 31.823 0.348 0.000 0.999 63 V HN 1.082 nan 8.190 nan 0.000 0.426 64 E N 3.814 124.085 120.200 0.119 0.000 2.340 64 E HA 0.761 5.111 4.350 -0.000 0.000 0.273 64 E C -1.115 175.527 176.600 0.070 0.000 0.891 64 E CA -0.874 55.584 56.400 0.095 0.000 0.757 64 E CB 2.313 32.059 29.700 0.077 0.000 1.231 64 E HN 0.922 nan 8.360 nan 0.000 0.439 65 A N 1.748 124.614 122.820 0.077 0.000 2.271 65 A HA 0.620 4.940 4.320 -0.000 0.000 0.317 65 A C -0.525 177.085 177.584 0.043 0.000 1.245 65 A CA -0.599 51.474 52.037 0.060 0.000 0.857 65 A CB 0.418 19.477 19.000 0.098 0.000 1.175 65 A HN 0.355 nan 8.150 nan 0.000 0.512 66 V N 0.792 120.717 119.914 0.018 0.000 2.709 66 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 66 V C -0.476 175.620 176.094 0.002 0.000 1.062 66 V CA -1.081 61.228 62.300 0.014 0.000 0.901 66 V CB 1.562 33.391 31.823 0.010 0.000 1.003 66 V HN 0.947 nan 8.190 nan 0.000 0.425 67 K N 2.716 123.122 120.400 0.009 0.000 2.258 67 K HA 0.502 4.822 4.320 -0.000 0.000 0.284 67 K C 0.946 177.545 176.600 -0.002 0.000 1.051 67 K CA 0.277 56.566 56.287 0.003 0.000 0.923 67 K CB 1.640 34.145 32.500 0.010 0.000 1.046 67 K HN 0.882 nan 8.250 nan 0.000 0.474 68 S N 3.199 118.893 115.700 -0.010 0.000 2.472 68 S HA -0.164 4.306 4.470 -0.000 0.000 0.213 68 S C 0.703 175.301 174.600 -0.003 0.000 1.064 68 S CA 0.832 59.026 58.200 -0.009 0.000 1.144 68 S CB -0.931 62.259 63.200 -0.016 0.000 1.085 68 S HN 0.797 nan 8.310 nan 0.000 0.405 69 S N 2.633 118.330 115.700 -0.004 0.000 2.505 69 S HA 0.385 4.855 4.470 -0.000 0.000 0.276 69 S C -2.312 172.289 174.600 0.001 0.000 1.274 69 S CA -1.228 56.971 58.200 -0.001 0.000 1.053 69 S CB 0.782 63.980 63.200 -0.002 0.000 0.919 69 S HN 0.185 nan 8.310 nan 0.000 0.490 70 P HA -0.135 nan 4.420 nan 0.000 0.227 70 P C 1.295 178.598 177.300 0.005 0.000 1.145 70 P CA 1.087 64.190 63.100 0.005 0.000 0.769 70 P CB -0.180 31.523 31.700 0.006 0.000 0.769 71 S N -1.886 113.816 115.700 0.003 0.000 2.414 71 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 71 S C 1.010 175.611 174.600 0.002 0.000 1.022 71 S CA 0.244 58.446 58.200 0.002 0.000 0.958 71 S CB -1.434 61.766 63.200 0.000 0.000 0.797 71 S HN 0.109 nan 8.310 nan 0.000 0.493 72 V N 1.912 121.827 119.914 0.002 0.000 2.555 72 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 72 V C 1.528 177.627 176.094 0.007 0.000 1.044 72 V CA -0.522 61.780 62.300 0.003 0.000 1.026 72 V CB 1.015 32.839 31.823 0.001 0.000 0.981 72 V HN 0.376 nan 8.190 nan 0.000 0.480 73 E N 4.038 124.243 120.200 0.009 0.000 2.028 73 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 73 E C 0.962 177.573 176.600 0.019 0.000 0.984 73 E CA 1.457 57.864 56.400 0.012 0.000 0.800 73 E CB -0.949 28.757 29.700 0.010 0.000 0.758 73 E HN 0.887 nan 8.360 nan 0.000 0.448 74 T N -0.016 114.552 114.554 0.023 0.000 2.856 74 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 74 T C 0.401 175.122 174.700 0.036 0.000 0.980 74 T CA -0.304 61.817 62.100 0.036 0.000 1.091 74 T CB 1.512 70.406 68.868 0.045 0.000 0.936 74 T HN 0.426 nan 8.240 nan 0.000 0.503 75 A N 2.810 125.657 122.820 0.046 0.000 2.547 75 A HA 0.354 4.674 4.320 -0.000 0.000 0.233 75 A C 1.058 178.656 177.584 0.024 0.000 1.067 75 A CA 0.030 52.088 52.037 0.035 0.000 0.763 75 A CB -0.046 18.985 19.000 0.050 0.000 1.007 75 A HN 1.042 nan 8.150 nan 0.000 0.506 76 D N -0.509 119.883 120.400 -0.013 0.000 2.567 76 D HA 0.201 4.841 4.640 -0.000 0.000 0.268 76 D C -0.829 175.404 176.300 -0.113 0.000 1.448 76 D CA 0.109 54.077 54.000 -0.054 0.000 0.811 76 D CB -0.394 40.382 40.800 -0.040 0.000 1.192 76 D HN 0.201 nan 8.370 nan 0.000 0.488 77 V N 1.690 121.544 119.914 -0.099 0.000 2.569 77 V HA 0.297 4.417 4.120 -0.000 0.000 0.301 77 V C -0.696 175.326 176.094 -0.121 0.000 1.044 77 V CA -0.846 61.378 62.300 -0.127 0.000 0.874 77 V CB 2.293 34.067 31.823 -0.081 0.000 1.002 77 V HN 0.086 nan 8.190 nan 0.000 0.424 78 L N 5.238 126.348 121.223 -0.189 0.000 2.305 78 L HA 0.520 4.860 4.340 -0.000 0.000 0.281 78 L C 0.066 176.873 176.870 -0.104 0.000 1.085 78 L CA -0.103 54.647 54.840 -0.149 0.000 0.813 78 L CB 1.527 43.433 42.059 -0.255 0.000 1.157 78 L HN 0.434 nan 8.230 nan 0.000 0.436 79 V N 4.766 124.665 119.914 -0.026 0.000 2.250 79 V HA 0.263 4.383 4.120 -0.000 0.000 0.268 79 V C 0.092 176.218 176.094 0.054 0.000 1.043 79 V CA -0.646 61.658 62.300 0.006 0.000 0.814 79 V CB 1.544 33.382 31.823 0.026 0.000 1.072 79 V HN 0.440 nan 8.190 nan 0.000 0.451 80 V N 3.962 123.910 119.914 0.056 0.000 2.385 80 V HA 0.303 4.423 4.120 -0.000 0.000 0.269 80 V C 0.993 177.141 176.094 0.090 0.000 1.043 80 V CA -0.446 61.900 62.300 0.076 0.000 0.906 80 V CB 0.376 32.234 31.823 0.059 0.000 0.995 80 V HN 1.041 nan 8.190 nan 0.000 0.467 81 N N 3.831 122.593 118.700 0.104 0.000 2.714 81 N HA -0.202 4.538 4.740 -0.000 0.000 0.252 81 N C 0.719 176.278 175.510 0.082 0.000 1.014 81 N CA 0.361 53.465 53.050 0.090 0.000 0.735 81 N CB -0.599 37.930 38.487 0.070 0.000 0.924 81 N HN 1.406 nan 8.380 nan 0.000 0.540 82 G N 0.855 109.708 108.800 0.089 0.000 2.462 82 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.283 82 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.283 82 G C -0.648 174.341 174.900 0.148 0.000 1.043 82 G CA 0.647 45.799 45.100 0.087 0.000 1.300 82 G HN 0.877 nan 8.290 nan 0.000 0.518 83 H N 0.075 119.152 119.070 0.012 0.000 3.143 83 H HA 0.257 4.813 4.556 -0.000 0.000 0.303 83 H C -0.202 175.130 175.328 0.008 0.000 1.109 83 H CA -1.015 55.038 56.048 0.008 0.000 1.494 83 H CB 0.894 30.658 29.762 0.005 0.000 2.132 83 H HN 0.450 nan 8.280 nan 0.000 0.433 84 R N 5.216 125.703 120.500 -0.021 0.000 2.234 84 R HA 0.376 4.716 4.340 -0.000 0.000 0.324 84 R C -0.370 175.726 176.300 -0.340 0.000 1.054 84 R CA -0.191 55.824 56.100 -0.142 0.000 0.912 84 R CB 0.733 31.010 30.300 -0.037 0.000 1.030 84 R HN 0.308 nan 8.270 nan 0.000 0.455 85 I N 3.196 123.564 120.570 -0.336 0.000 2.433 85 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 85 I C -0.071 175.885 176.117 -0.269 0.000 1.001 85 I CA -0.842 60.253 61.300 -0.341 0.000 1.119 85 I CB 1.992 39.762 38.000 -0.383 0.000 1.289 85 I HN 0.311 nan 8.210 nan 0.000 0.438 86 K N 4.295 124.565 120.400 -0.216 0.000 2.143 86 K HA 0.466 4.786 4.320 -0.000 0.000 0.272 86 K C -1.095 175.341 176.600 -0.274 0.000 1.001 86 K CA -0.616 55.553 56.287 -0.196 0.000 0.915 86 K CB 1.509 33.943 32.500 -0.110 0.000 1.047 86 K HN 0.547 nan 8.250 nan 0.000 0.458 87 C N 3.408 122.532 119.300 -0.292 0.000 2.168 87 C HA 0.217 4.677 4.460 -0.000 0.000 0.333 87 C C 0.503 175.388 174.990 -0.176 0.000 1.106 87 C CA -1.019 57.779 59.018 -0.366 0.000 1.574 87 C CB -1.028 26.456 27.740 -0.426 0.000 2.055 87 C HN 0.463 nan 8.230 nan 0.000 0.473 88 V N 3.701 123.533 119.914 -0.138 0.000 2.775 88 V HA 0.201 4.321 4.120 -0.000 0.000 0.299 88 V C 0.405 176.482 176.094 -0.028 0.000 1.062 88 V CA -0.175 62.072 62.300 -0.088 0.000 1.063 88 V CB 1.139 32.889 31.823 -0.122 0.000 0.994 88 V HN 0.694 nan 8.190 nan 0.000 0.483 89 K N 3.674 124.057 120.400 -0.029 0.000 2.298 89 K HA 0.526 4.846 4.320 -0.000 0.000 0.280 89 K C 0.051 176.657 176.600 0.011 0.000 1.032 89 K CA 0.095 56.389 56.287 0.012 0.000 0.958 89 K CB 0.855 33.355 32.500 -0.000 0.000 0.978 89 K HN 0.842 nan 8.250 nan 0.000 0.472 90 A N 4.445 127.302 122.820 0.062 0.000 2.511 90 A HA 0.193 4.513 4.320 -0.000 0.000 0.242 90 A C -0.561 177.057 177.584 0.056 0.000 1.069 90 A CA -0.062 52.026 52.037 0.085 0.000 0.763 90 A CB 0.083 19.157 19.000 0.123 0.000 1.001 90 A HN 0.683 nan 8.150 nan 0.000 0.498 91 Q N 1.086 120.923 119.800 0.062 0.000 2.345 91 Q HA 0.355 4.695 4.340 -0.000 0.000 0.268 91 Q C 0.586 176.649 176.000 0.104 0.000 1.054 91 Q CA -0.823 55.001 55.803 0.034 0.000 0.835 91 Q CB 1.559 30.271 28.738 -0.044 0.000 1.339 91 Q HN 0.794 nan 8.270 nan 0.000 0.447 92 R N 0.619 121.169 120.500 0.084 0.000 2.189 92 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 92 R C 0.482 176.862 176.300 0.132 0.000 1.074 92 R CA 0.520 56.701 56.100 0.135 0.000 0.991 92 R CB 0.253 30.602 30.300 0.082 0.000 0.883 92 R HN 0.544 nan 8.270 nan 0.000 0.457 93 N N 0.261 118.957 118.700 -0.005 0.000 2.296 93 N HA 0.132 4.872 4.740 -0.000 0.000 0.294 93 N C -2.440 172.902 175.510 -0.280 0.000 1.033 93 N CA -1.836 51.126 53.050 -0.147 0.000 0.839 93 N CB 2.743 41.167 38.487 -0.104 0.000 1.395 93 N HN -0.315 nan 8.380 nan 0.000 0.479 94 P HA -0.064 nan 4.420 nan 0.000 0.215 94 P C 0.867 177.940 177.300 -0.379 0.000 1.153 94 P CA 1.387 64.094 63.100 -0.655 0.000 0.853 94 P CB 0.161 31.142 31.700 -1.199 0.000 0.788 95 A N -0.549 122.099 122.820 -0.288 0.000 2.216 95 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 95 A C 1.562 179.064 177.584 -0.137 0.000 1.160 95 A CA 1.471 53.414 52.037 -0.157 0.000 0.725 95 A CB -1.053 17.877 19.000 -0.117 0.000 0.784 95 A HN 0.109 nan 8.150 nan 0.000 0.472 96 D N -0.484 119.816 120.400 -0.166 0.000 2.333 96 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 96 D C 0.432 176.606 176.300 -0.210 0.000 0.984 96 D CA 0.167 54.078 54.000 -0.148 0.000 0.873 96 D CB -0.023 40.708 40.800 -0.116 0.000 0.935 96 D HN 0.395 nan 8.370 nan 0.000 0.521 97 L N 2.802 123.832 121.223 -0.322 0.000 2.453 97 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 97 L C -1.519 175.014 176.870 -0.562 0.000 1.182 97 L CA -1.130 53.352 54.840 -0.596 0.000 0.858 97 L CB 0.406 41.818 42.059 -1.079 0.000 1.120 97 L HN -0.176 nan 8.230 nan 0.000 0.474 98 P HA -0.056 nan 4.420 nan 0.000 0.237 98 P C 0.556 177.803 177.300 -0.088 0.000 1.723 98 P CA 0.153 63.113 63.100 -0.233 0.000 0.882 98 P CB -0.179 31.417 31.700 -0.172 0.000 1.810 99 W N 1.026 122.341 121.300 0.024 0.000 2.329 99 W HA -0.136 4.524 4.660 -0.000 0.000 0.324 99 W C 2.643 179.171 176.519 0.015 0.000 1.222 99 W CA 0.872 58.233 57.345 0.027 0.000 1.270 99 W CB -1.370 28.118 29.460 0.046 0.000 1.167 99 W HN 0.126 nan 8.180 nan 0.000 0.467 100 G N 0.496 109.454 108.800 0.263 0.000 2.469 100 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 100 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 100 G C 1.560 176.520 174.900 0.101 0.000 1.136 100 G CA 1.378 46.564 45.100 0.142 0.000 0.759 100 G HN 0.017 nan 8.290 nan 0.000 0.562 101 K N 0.681 121.130 120.400 0.082 0.000 1.973 101 K HA 0.048 4.368 4.320 -0.000 0.000 0.210 101 K C 2.641 179.283 176.600 0.069 0.000 1.045 101 K CA 1.015 57.333 56.287 0.052 0.000 0.937 101 K CB -0.821 31.691 32.500 0.020 0.000 0.721 101 K HN 0.354 nan 8.250 nan 0.000 0.438 102 L N -0.143 121.138 121.223 0.096 0.000 2.137 102 L HA -0.187 4.152 4.340 -0.000 0.000 0.213 102 L C 1.278 178.216 176.870 0.113 0.000 1.085 102 L CA 1.496 56.404 54.840 0.113 0.000 0.760 102 L CB -0.640 41.531 42.059 0.187 0.000 0.893 102 L HN 0.687 nan 8.230 nan 0.000 0.434 103 G N -0.350 108.524 108.800 0.124 0.000 2.288 103 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.205 103 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.205 103 G C -0.322 174.635 174.900 0.095 0.000 1.071 103 G CA -0.217 44.938 45.100 0.093 0.000 0.788 103 G HN 0.061 nan 8.290 nan 0.000 0.491 104 V N 0.642 120.628 119.914 0.120 0.000 2.370 104 V HA 0.401 4.521 4.120 -0.000 0.000 0.279 104 V C 0.739 176.812 176.094 -0.034 0.000 1.029 104 V CA -0.214 62.108 62.300 0.037 0.000 0.870 104 V CB 1.626 33.445 31.823 -0.006 0.000 0.984 104 V HN 0.339 nan 8.190 nan 0.000 0.451 105 D N 2.413 122.787 120.400 -0.043 0.000 2.338 105 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 105 D C -0.273 175.803 176.300 -0.373 0.000 0.967 105 D CA 1.182 55.088 54.000 -0.157 0.000 0.896 105 D CB 0.492 41.253 40.800 -0.064 0.000 1.028 105 D HN 0.527 nan 8.370 nan 0.000 0.493 106 Y N 1.168 121.369 120.300 -0.164 0.000 2.369 106 Y HA 0.339 4.889 4.550 -0.000 0.000 0.337 106 Y C 0.007 175.710 175.900 -0.328 0.000 0.961 106 Y CA -0.642 57.340 58.100 -0.196 0.000 1.186 106 Y CB 1.654 40.028 38.460 -0.144 0.000 1.139 106 Y HN -0.359 nan 8.280 nan 0.000 0.494 107 V N 5.713 125.437 119.914 -0.317 0.000 2.439 107 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 107 V C 0.131 176.044 176.094 -0.301 0.000 1.039 107 V CA -0.747 61.233 62.300 -0.534 0.000 0.913 107 V CB 1.302 32.620 31.823 -0.842 0.000 0.983 107 V HN 0.600 nan 8.190 nan 0.000 0.460 108 I N 3.900 124.330 120.570 -0.234 0.000 2.307 108 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 108 I C 0.045 176.140 176.117 -0.036 0.000 1.021 108 I CA -0.491 60.757 61.300 -0.086 0.000 1.224 108 I CB 1.425 39.413 38.000 -0.020 0.000 1.376 108 I HN 0.573 nan 8.210 nan 0.000 0.470 109 E N 5.364 125.565 120.200 0.002 0.000 1.996 109 E HA 0.160 4.510 4.350 -0.000 0.000 0.280 109 E C 0.019 176.725 176.600 0.177 0.000 1.092 109 E CA -0.213 56.264 56.400 0.129 0.000 0.862 109 E CB 0.448 30.268 29.700 0.199 0.000 1.066 109 E HN 0.549 nan 8.360 nan 0.000 0.396 110 S N 1.188 117.006 115.700 0.197 0.000 2.902 110 S HA 0.040 4.510 4.470 -0.000 0.000 0.250 110 S C 0.976 175.674 174.600 0.163 0.000 1.046 110 S CA 0.018 58.324 58.200 0.176 0.000 1.069 110 S CB -0.115 63.186 63.200 0.170 0.000 0.967 110 S HN 0.422 nan 8.310 nan 0.000 0.530 111 T N -2.330 112.323 114.554 0.165 0.000 3.054 111 T HA 0.428 4.778 4.350 -0.000 0.000 0.259 111 T C 1.854 176.547 174.700 -0.011 0.000 1.092 111 T CA 1.071 63.225 62.100 0.089 0.000 1.121 111 T CB -0.453 68.455 68.868 0.066 0.000 0.912 111 T HN 1.349 nan 8.240 nan 0.000 0.489 112 G N 1.284 110.080 108.800 -0.007 0.000 2.225 112 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 112 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 112 G C 0.758 175.577 174.900 -0.135 0.000 0.988 112 G CA 0.401 45.481 45.100 -0.032 0.000 0.625 112 G HN 0.553 nan 8.290 nan 0.000 0.527 113 L N -0.784 120.220 121.223 -0.366 0.000 2.418 113 L HA 0.354 4.694 4.340 -0.000 0.000 0.218 113 L C 0.742 177.197 176.870 -0.691 0.000 1.125 113 L CA 0.498 54.948 54.840 -0.650 0.000 0.835 113 L CB 0.003 41.439 42.059 -1.038 0.000 0.953 113 L HN 0.214 nan 8.230 nan 0.000 0.454 114 F N -1.435 118.579 119.950 0.107 0.000 2.597 114 F HA 0.176 4.703 4.527 -0.000 0.000 0.336 114 F C 1.545 177.410 175.800 0.108 0.000 1.432 114 F CA -0.774 57.291 58.000 0.108 0.000 1.120 114 F CB -0.539 38.546 39.000 0.142 0.000 1.253 114 F HN -0.148 nan 8.300 nan 0.000 0.546 115 T N -4.314 110.348 114.554 0.180 0.000 3.113 115 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 115 T C 0.394 175.177 174.700 0.138 0.000 1.143 115 T CA 0.274 62.459 62.100 0.142 0.000 1.090 115 T CB -0.180 68.738 68.868 0.083 0.000 0.922 115 T HN 0.209 nan 8.240 nan 0.000 0.521 116 D N 1.108 121.601 120.400 0.155 0.000 2.304 116 D HA 0.201 4.841 4.640 -0.000 0.000 0.250 116 D C 1.199 177.576 176.300 0.128 0.000 1.107 116 D CA -0.458 53.617 54.000 0.124 0.000 0.885 116 D CB 1.279 42.147 40.800 0.113 0.000 1.192 116 D HN 0.103 nan 8.370 nan 0.000 0.436 117 K N 2.935 123.396 120.400 0.102 0.000 2.044 117 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 117 K C 1.679 178.333 176.600 0.090 0.000 1.049 117 K CA 1.297 57.644 56.287 0.100 0.000 0.927 117 K CB -0.091 32.460 32.500 0.084 0.000 0.713 117 K HN 0.560 nan 8.250 nan 0.000 0.443 118 L N 0.691 121.957 121.223 0.072 0.000 2.093 118 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 118 L C 2.554 179.444 176.870 0.034 0.000 1.085 118 L CA 0.924 55.794 54.840 0.049 0.000 0.755 118 L CB -0.294 41.789 42.059 0.040 0.000 0.904 118 L HN 0.045 nan 8.230 nan 0.000 0.435 119 K N 0.251 120.688 120.400 0.061 0.000 2.211 119 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 119 K C 2.057 178.632 176.600 -0.042 0.000 1.050 119 K CA 1.285 57.596 56.287 0.040 0.000 0.945 119 K CB -0.150 32.459 32.500 0.182 0.000 0.732 119 K HN 0.286 nan 8.250 nan 0.000 0.451 120 A N 0.984 123.848 122.820 0.072 0.000 2.072 120 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 120 A C 1.782 179.440 177.584 0.124 0.000 1.156 120 A CA 0.625 52.749 52.037 0.144 0.000 0.701 120 A CB -0.101 19.039 19.000 0.233 0.000 0.816 120 A HN 0.260 nan 8.150 nan 0.000 0.458 121 E N -0.117 120.120 120.200 0.061 0.000 2.265 121 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 121 E C 2.010 178.616 176.600 0.010 0.000 0.996 121 E CA 0.615 57.049 56.400 0.056 0.000 0.832 121 E CB -0.298 29.423 29.700 0.035 0.000 0.756 121 E HN 0.633 nan 8.360 nan 0.000 0.491 122 G N 1.422 110.164 108.800 -0.097 0.000 2.507 122 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.221 122 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.221 122 G C 1.264 176.099 174.900 -0.107 0.000 1.119 122 G CA 0.908 45.907 45.100 -0.168 0.000 0.751 122 G HN 0.355 nan 8.290 nan 0.000 0.574 123 H N 0.396 119.513 119.070 0.079 0.000 2.387 123 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 123 H C 2.702 178.136 175.328 0.178 0.000 1.090 123 H CA 1.184 57.369 56.048 0.229 0.000 1.332 123 H CB -0.107 29.757 29.762 0.170 0.000 1.386 123 H HN 0.391 nan 8.280 nan 0.000 0.516 124 I N 0.683 121.368 120.570 0.191 0.000 2.252 124 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 124 I C 2.152 178.317 176.117 0.080 0.000 1.102 124 I CA 1.060 62.424 61.300 0.107 0.000 1.385 124 I CB -0.131 37.906 38.000 0.061 0.000 1.064 124 I HN -0.019 nan 8.210 nan 0.000 0.414 125 K N 1.207 121.639 120.400 0.053 0.000 2.362 125 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 125 K C 1.734 178.355 176.600 0.035 0.000 1.046 125 K CA 0.730 57.031 56.287 0.023 0.000 0.952 125 K CB -0.647 31.848 32.500 -0.010 0.000 0.753 125 K HN 0.369 nan 8.250 nan 0.000 0.466 126 G N -1.406 107.447 108.800 0.088 0.000 2.985 126 G HA2 0.233 4.193 3.960 -0.000 0.000 0.209 126 G HA3 0.233 4.193 3.960 -0.000 0.000 0.209 126 G C 0.711 175.702 174.900 0.151 0.000 1.165 126 G CA 0.311 45.466 45.100 0.091 0.000 0.776 126 G HN 0.354 nan 8.290 nan 0.000 0.541 127 G N -1.735 107.160 108.800 0.158 0.000 2.148 127 G HA2 0.270 4.230 3.960 -0.000 0.000 0.157 127 G HA3 0.270 4.230 3.960 -0.000 0.000 0.157 127 G C 0.154 175.144 174.900 0.149 0.000 1.012 127 G CA -0.026 45.159 45.100 0.141 0.000 0.677 127 G HN 1.185 nan 8.290 nan 0.000 0.506 128 A N -0.139 122.768 122.820 0.144 0.000 2.324 128 A HA 0.856 5.176 4.320 -0.000 0.000 0.330 128 A C 0.951 178.515 177.584 -0.034 0.000 1.165 128 A CA 0.498 52.547 52.037 0.019 0.000 0.813 128 A CB 1.413 20.370 19.000 -0.072 0.000 1.197 128 A HN 0.280 nan 8.150 nan 0.000 0.484 129 K N 0.806 121.125 120.400 -0.135 0.000 1.975 129 K HA 0.018 4.338 4.320 -0.000 0.000 0.210 129 K C 0.122 176.653 176.600 -0.115 0.000 1.041 129 K CA 1.038 57.242 56.287 -0.137 0.000 0.942 129 K CB -0.089 32.251 32.500 -0.266 0.000 0.729 129 K HN 0.607 nan 8.250 nan 0.000 0.439 130 K N 0.648 120.850 120.400 -0.330 0.000 2.281 130 K HA 0.414 4.734 4.320 -0.000 0.000 0.242 130 K C -1.124 175.406 176.600 -0.116 0.000 0.971 130 K CA -0.810 55.369 56.287 -0.180 0.000 0.834 130 K CB 2.491 34.855 32.500 -0.227 0.000 1.181 130 K HN -0.070 nan 8.250 nan 0.000 0.435 131 V N 1.302 121.215 119.914 -0.002 0.000 2.623 131 V HA 0.286 4.406 4.120 -0.000 0.000 0.304 131 V C -0.797 175.314 176.094 0.028 0.000 1.054 131 V CA -0.996 61.294 62.300 -0.017 0.000 0.882 131 V CB 2.190 34.031 31.823 0.030 0.000 1.002 131 V HN 0.434 nan 8.190 nan 0.000 0.424 132 V N 6.029 125.945 119.914 0.002 0.000 2.334 132 V HA 0.461 4.581 4.120 -0.000 0.000 0.281 132 V C 0.027 176.144 176.094 0.039 0.000 1.016 132 V CA -0.376 61.934 62.300 0.016 0.000 0.832 132 V CB 1.461 33.275 31.823 -0.016 0.000 0.999 132 V HN 0.688 nan 8.190 nan 0.000 0.439 133 I N 4.430 125.045 120.570 0.076 0.000 2.363 133 I HA 0.118 4.288 4.170 -0.000 0.000 0.292 133 I C 1.260 177.461 176.117 0.139 0.000 1.075 133 I CA 0.084 61.455 61.300 0.118 0.000 1.333 133 I CB 1.439 39.518 38.000 0.131 0.000 1.415 133 I HN 0.737 nan 8.210 nan 0.000 0.502 134 S N 5.133 120.936 115.700 0.172 0.000 3.120 134 S HA 0.511 4.981 4.470 -0.000 0.000 0.259 134 S C 0.224 174.988 174.600 0.274 0.000 1.191 134 S CA -0.202 58.170 58.200 0.287 0.000 1.257 134 S CB -0.443 62.925 63.200 0.280 0.000 0.964 134 S HN 0.777 nan 8.310 nan 0.000 0.473 135 A N 0.526 123.469 122.820 0.205 0.000 2.522 135 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 135 A C -3.433 174.208 177.584 0.095 0.000 1.039 135 A CA -1.486 50.614 52.037 0.105 0.000 0.643 135 A CB -0.046 18.991 19.000 0.061 0.000 1.310 135 A HN 0.242 nan 8.150 nan 0.000 0.436 136 P HA 0.406 nan 4.420 nan 0.000 0.266 136 P C -0.358 176.975 177.300 0.055 0.000 1.215 136 P CA 0.626 63.754 63.100 0.048 0.000 0.763 136 P CB 0.899 32.613 31.700 0.023 0.000 0.806 137 A N 3.408 126.265 122.820 0.062 0.000 2.303 137 A HA 0.613 4.933 4.320 -0.000 0.000 0.317 137 A C 0.495 178.114 177.584 0.058 0.000 1.149 137 A CA -0.192 51.888 52.037 0.072 0.000 0.822 137 A CB 0.428 19.478 19.000 0.084 0.000 1.131 137 A HN 0.529 nan 8.150 nan 0.000 0.493 138 S N 0.506 116.244 115.700 0.063 0.000 2.745 138 S HA 0.706 5.176 4.470 -0.000 0.000 0.292 138 S C 0.817 175.451 174.600 0.058 0.000 1.133 138 S CA 0.129 58.361 58.200 0.053 0.000 0.998 138 S CB 1.111 64.340 63.200 0.049 0.000 1.087 138 S HN 2.583 nan 8.310 nan 0.000 0.551 139 G N -0.518 108.312 108.800 0.049 0.000 2.147 139 G HA2 0.234 4.194 3.960 -0.000 0.000 0.244 139 G HA3 0.234 4.194 3.960 -0.000 0.000 0.244 139 G C 1.047 175.977 174.900 0.050 0.000 1.005 139 G CA 0.276 45.406 45.100 0.050 0.000 0.713 139 G HN 2.378 nan 8.290 nan 0.000 0.515 140 G N -1.174 107.653 108.800 0.045 0.000 2.367 140 G HA2 0.279 4.239 3.960 -0.000 0.000 0.295 140 G HA3 0.279 4.239 3.960 -0.000 0.000 0.295 140 G C 0.630 175.561 174.900 0.052 0.000 1.019 140 G CA 1.051 46.177 45.100 0.043 0.000 1.224 140 G HN 2.217 nan 8.290 nan 0.000 0.510 141 A N 0.024 122.874 122.820 0.049 0.000 2.242 141 A HA 0.872 5.192 4.320 -0.000 0.000 0.304 141 A C 0.628 178.217 177.584 0.008 0.000 1.100 141 A CA -0.232 51.837 52.037 0.055 0.000 0.860 141 A CB 0.743 19.784 19.000 0.069 0.000 1.168 141 A HN 0.868 nan 8.150 nan 0.000 0.503 142 K N 0.864 121.246 120.400 -0.030 0.000 2.310 142 K HA 0.324 4.644 4.320 -0.000 0.000 0.290 142 K C -0.709 175.842 176.600 -0.082 0.000 1.077 142 K CA 0.369 56.563 56.287 -0.155 0.000 0.922 142 K CB -0.255 31.997 32.500 -0.414 0.000 1.057 142 K HN 0.507 nan 8.250 nan 0.000 0.479 143 T N 6.234 120.747 114.554 -0.070 0.000 2.727 143 T HA 0.405 4.755 4.350 -0.000 0.000 0.298 143 T C 0.072 174.735 174.700 -0.063 0.000 0.942 143 T CA -0.306 61.769 62.100 -0.041 0.000 0.997 143 T CB -0.150 68.705 68.868 -0.021 0.000 0.917 143 T HN 0.440 nan 8.240 nan 0.000 0.487 144 I N 3.099 123.631 120.570 -0.064 0.000 2.465 144 I HA 0.417 4.587 4.170 -0.000 0.000 0.291 144 I C -0.544 175.508 176.117 -0.109 0.000 1.014 144 I CA -1.136 60.104 61.300 -0.099 0.000 1.093 144 I CB 2.245 40.182 38.000 -0.105 0.000 1.267 144 I HN 0.239 nan 8.210 nan 0.000 0.431 145 V N 6.697 126.532 119.914 -0.131 0.000 2.304 145 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 145 V C 0.386 176.370 176.094 -0.183 0.000 1.018 145 V CA -0.738 61.486 62.300 -0.128 0.000 0.814 145 V CB 1.187 32.954 31.823 -0.094 0.000 1.021 145 V HN 0.631 nan 8.190 nan 0.000 0.440 146 M N 3.561 123.040 119.600 -0.201 0.000 2.323 146 M HA 0.111 4.591 4.480 -0.000 0.000 0.386 146 M C 1.443 177.626 176.300 -0.196 0.000 1.525 146 M CA 1.556 56.715 55.300 -0.235 0.000 0.914 146 M CB -0.919 31.554 32.600 -0.212 0.000 2.042 146 M HN 1.038 nan 8.290 nan 0.000 0.483 147 G N 2.749 111.421 108.800 -0.214 0.000 2.194 147 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 147 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 147 G C 0.438 175.170 174.900 -0.281 0.000 0.987 147 G CA 0.144 45.139 45.100 -0.176 0.000 0.635 147 G HN 0.559 nan 8.290 nan 0.000 0.520 148 V N 0.093 119.821 119.914 -0.310 0.000 3.137 148 V HA 0.273 4.393 4.120 -0.000 0.000 0.236 148 V C 1.191 177.107 176.094 -0.298 0.000 1.260 148 V CA 1.511 63.564 62.300 -0.411 0.000 1.244 148 V CB 0.588 32.255 31.823 -0.260 0.000 1.016 148 V HN 0.740 nan 8.190 nan 0.000 0.477 149 N N 0.285 118.775 118.700 -0.350 0.000 2.261 149 N HA -0.044 4.696 4.740 -0.000 0.000 0.241 149 N C 1.319 176.458 175.510 -0.618 0.000 1.374 149 N CA 0.260 52.957 53.050 -0.589 0.000 0.802 149 N CB -0.243 38.058 38.487 -0.310 0.000 1.339 149 N HN 0.428 nan 8.380 nan 0.000 0.498 150 Q N 1.487 120.996 119.800 -0.485 0.000 2.234 150 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 150 Q C 1.125 177.042 176.000 -0.138 0.000 0.980 150 Q CA 2.064 57.607 55.803 -0.433 0.000 0.869 150 Q CB -1.106 27.121 28.738 -0.852 0.000 0.912 150 Q HN 0.752 nan 8.270 nan 0.000 0.436 151 H N 0.676 119.781 119.070 0.058 0.000 2.422 151 H HA 0.032 4.588 4.556 -0.000 0.000 0.298 151 H C 1.278 176.747 175.328 0.235 0.000 1.098 151 H CA 1.492 57.678 56.048 0.231 0.000 1.315 151 H CB -0.586 29.251 29.762 0.125 0.000 1.382 151 H HN 0.411 nan 8.280 nan 0.000 0.523 152 E N 0.077 120.338 120.200 0.101 0.000 2.463 152 E HA -0.151 4.199 4.350 -0.000 0.000 0.201 152 E C -0.286 176.486 176.600 0.287 0.000 1.045 152 E CA 0.114 56.642 56.400 0.214 0.000 0.872 152 E CB -0.191 29.541 29.700 0.053 0.000 0.797 152 E HN 0.519 nan 8.360 nan 0.000 0.538 153 Y N 1.273 121.698 120.300 0.209 0.000 2.597 153 Y HA -0.010 4.540 4.550 -0.000 0.000 0.336 153 Y C -0.108 175.949 175.900 0.262 0.000 1.216 153 Y CA -0.240 58.033 58.100 0.289 0.000 1.463 153 Y CB 0.901 39.538 38.460 0.295 0.000 1.303 153 Y HN -0.297 nan 8.280 nan 0.000 0.576 154 S N 7.572 122.958 115.700 -0.523 0.000 2.733 154 S HA 0.409 4.879 4.470 -0.000 0.000 0.307 154 S C -2.099 171.856 174.600 -1.076 0.000 1.127 154 S CA -1.623 56.136 58.200 -0.735 0.000 1.097 154 S CB 1.224 63.975 63.200 -0.750 0.000 1.003 154 S HN 0.592 nan 8.310 nan 0.000 0.477 155 P HA -0.024 nan 4.420 nan 0.000 0.221 155 P C 1.043 178.123 177.300 -0.365 0.000 1.145 155 P CA 1.098 63.885 63.100 -0.523 0.000 0.795 155 P CB 0.228 31.811 31.700 -0.194 0.000 0.775 156 A N -1.553 121.093 122.820 -0.289 0.000 1.901 156 A HA 0.009 4.329 4.320 -0.000 0.000 0.210 156 A C 2.239 179.831 177.584 0.012 0.000 1.208 156 A CA 1.383 53.367 52.037 -0.088 0.000 0.644 156 A CB -0.971 17.974 19.000 -0.091 0.000 0.863 156 A HN 0.052 nan 8.150 nan 0.000 0.454 157 S N -0.241 115.325 115.700 -0.224 0.000 2.325 157 S HA -0.010 4.460 4.470 -0.000 0.000 0.214 157 S C 0.446 175.047 174.600 0.001 0.000 1.031 157 S CA 0.367 58.456 58.200 -0.185 0.000 0.972 157 S CB -0.552 62.372 63.200 -0.460 0.000 0.908 157 S HN 0.724 nan 8.310 nan 0.000 0.453 158 H N 0.678 119.715 119.070 -0.054 0.000 3.017 158 H HA 0.196 4.752 4.556 -0.000 0.000 0.276 158 H C 0.252 175.520 175.328 -0.100 0.000 1.062 158 H CA -0.000 56.048 56.048 -0.000 0.000 1.486 158 H CB 0.349 30.118 29.762 0.012 0.000 1.507 158 H HN 0.367 nan 8.280 nan 0.000 0.508 159 H N 1.251 120.447 119.070 0.210 0.000 3.241 159 H HA 0.221 4.777 4.556 -0.000 0.000 0.260 159 H C -0.343 175.064 175.328 0.133 0.000 1.084 159 H CA 0.032 56.170 56.048 0.149 0.000 1.203 159 H CB 1.127 30.933 29.762 0.072 0.000 1.524 159 H HN 0.305 nan 8.280 nan 0.000 0.521 160 V N 2.282 122.336 119.914 0.234 0.000 2.327 160 V HA 0.270 4.390 4.120 -0.000 0.000 0.272 160 V C -0.535 175.641 176.094 0.137 0.000 1.019 160 V CA -0.702 61.697 62.300 0.166 0.000 0.814 160 V CB 1.423 33.338 31.823 0.154 0.000 1.040 160 V HN -0.037 nan 8.190 nan 0.000 0.440 161 V N 2.811 122.794 119.914 0.115 0.000 2.617 161 V HA 0.618 4.738 4.120 -0.000 0.000 0.298 161 V C 0.399 176.523 176.094 0.050 0.000 1.048 161 V CA -0.317 62.026 62.300 0.072 0.000 0.964 161 V CB 2.020 33.875 31.823 0.053 0.000 1.004 161 V HN 0.739 nan 8.190 nan 0.000 0.466 162 S N 2.142 117.861 115.700 0.032 0.000 2.519 162 S HA 0.286 4.756 4.470 -0.000 0.000 0.309 162 S C 0.454 175.071 174.600 0.029 0.000 1.100 162 S CA -0.715 57.513 58.200 0.047 0.000 1.059 162 S CB 0.619 63.852 63.200 0.054 0.000 1.008 162 S HN 0.859 nan 8.310 nan 0.000 0.478 163 N N 3.685 122.413 118.700 0.048 0.000 2.413 163 N HA 0.266 5.006 4.740 -0.000 0.000 0.207 163 N C 0.693 176.288 175.510 0.141 0.000 1.206 163 N CA 0.397 53.454 53.050 0.012 0.000 0.832 163 N CB -0.333 38.081 38.487 -0.121 0.000 1.037 163 N HN 0.908 nan 8.380 nan 0.000 0.467 164 A N 0.144 123.043 122.820 0.131 0.000 6.219 164 A HA -0.239 4.081 4.320 -0.000 0.000 0.263 164 A C 0.249 177.964 177.584 0.219 0.000 2.100 164 A CA 0.735 52.851 52.037 0.131 0.000 0.709 164 A CB -1.751 17.298 19.000 0.082 0.000 1.081 164 A HN 0.624 nan 8.150 nan 0.000 0.372 165 S N -1.808 113.953 115.700 0.100 0.000 2.739 165 S HA 0.546 5.016 4.470 -0.000 0.000 0.306 165 S C 1.430 175.986 174.600 -0.073 0.000 1.115 165 S CA 0.182 58.339 58.200 -0.072 0.000 0.985 165 S CB 0.952 64.110 63.200 -0.070 0.000 1.133 165 S HN 2.368 nan 8.310 nan 0.000 0.541 166 C N 0.010 119.157 119.300 -0.255 0.000 2.413 166 C HA -0.026 4.434 4.460 -0.000 0.000 0.276 166 C C 2.521 177.430 174.990 -0.135 0.000 1.236 166 C CA 1.323 60.316 59.018 -0.043 0.000 1.735 166 C CB -2.317 25.485 27.740 0.104 0.000 2.031 166 C HN 0.901 nan 8.230 nan 0.000 0.474 167 T N 1.012 115.530 114.554 -0.059 0.000 2.915 167 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 167 T C 1.809 176.384 174.700 -0.208 0.000 1.071 167 T CA 2.093 64.077 62.100 -0.193 0.000 1.132 167 T CB -0.549 68.357 68.868 0.063 0.000 0.878 167 T HN 0.714 nan 8.240 nan 0.000 0.479 168 T N 2.374 116.867 114.554 -0.103 0.000 2.737 168 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 168 T C 1.894 176.545 174.700 -0.081 0.000 1.038 168 T CA 0.730 62.789 62.100 -0.068 0.000 1.144 168 T CB -0.311 68.548 68.868 -0.015 0.000 0.866 168 T HN 0.402 nan 8.240 nan 0.000 0.434 169 N N 0.446 119.117 118.700 -0.048 0.000 2.585 169 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 169 N C 1.847 177.282 175.510 -0.124 0.000 1.102 169 N CA 0.570 53.596 53.050 -0.040 0.000 0.920 169 N CB -0.146 38.384 38.487 0.072 0.000 0.963 169 N HN 0.414 nan 8.380 nan 0.000 0.447 170 C N -0.528 118.615 119.300 -0.262 0.000 2.487 170 C HA 0.203 4.663 4.460 -0.000 0.000 0.311 170 C C 2.436 177.318 174.990 -0.179 0.000 1.367 170 C CA -0.242 58.595 59.018 -0.301 0.000 1.865 170 C CB -0.878 26.419 27.740 -0.740 0.000 2.277 170 C HN 0.270 nan 8.230 nan 0.000 0.521 171 L N 2.409 123.528 121.223 -0.173 0.000 2.072 171 L HA 0.263 4.603 4.340 -0.000 0.000 0.205 171 L C 2.676 179.494 176.870 -0.087 0.000 1.079 171 L CA 2.464 57.236 54.840 -0.114 0.000 0.752 171 L CB -1.130 40.871 42.059 -0.096 0.000 0.906 171 L HN 0.382 nan 8.230 nan 0.000 0.436 172 A N 0.326 123.102 122.820 -0.073 0.000 1.884 172 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 172 A C 0.127 177.703 177.584 -0.014 0.000 1.197 172 A CA 2.321 54.333 52.037 -0.042 0.000 0.637 172 A CB -2.156 16.817 19.000 -0.045 0.000 0.827 172 A HN 0.428 nan 8.150 nan 0.000 0.450 173 P HA -0.158 nan 4.420 nan 0.000 0.215 173 P C 1.391 178.703 177.300 0.020 0.000 1.153 173 P CA 1.079 64.179 63.100 -0.001 0.000 0.853 173 P CB -0.094 31.590 31.700 -0.027 0.000 0.788 174 I N -1.237 119.310 120.570 -0.039 0.000 2.252 174 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 174 I C 2.202 178.258 176.117 -0.102 0.000 1.102 174 I CA 1.528 62.774 61.300 -0.091 0.000 1.385 174 I CB -1.447 36.475 38.000 -0.129 0.000 1.064 174 I HN -0.129 nan 8.210 nan 0.000 0.414 175 V N 0.557 120.419 119.914 -0.087 0.000 2.490 175 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 175 V C 2.540 178.628 176.094 -0.009 0.000 1.061 175 V CA 1.920 64.164 62.300 -0.094 0.000 1.064 175 V CB -1.074 30.706 31.823 -0.071 0.000 0.670 175 V HN 0.441 nan 8.190 nan 0.000 0.461 176 H N 0.884 119.934 119.070 -0.033 0.000 2.270 176 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 176 H C 2.257 177.625 175.328 0.067 0.000 1.077 176 H CA 2.566 58.628 56.048 0.023 0.000 1.294 176 H CB -0.310 29.478 29.762 0.043 0.000 1.371 176 H HN 0.251 nan 8.280 nan 0.000 0.491 177 V N -0.342 119.620 119.914 0.080 0.000 2.594 177 V HA -0.148 3.972 4.120 -0.000 0.000 0.253 177 V C 2.300 178.433 176.094 0.066 0.000 1.069 177 V CA 1.814 64.162 62.300 0.080 0.000 1.082 177 V CB -0.835 31.021 31.823 0.054 0.000 0.680 177 V HN 0.452 nan 8.190 nan 0.000 0.469 178 L N 1.223 122.453 121.223 0.012 0.000 2.083 178 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 178 L C 2.966 179.917 176.870 0.136 0.000 1.083 178 L CA 2.360 57.248 54.840 0.080 0.000 0.752 178 L CB -0.747 41.245 42.059 -0.112 0.000 0.899 178 L HN 0.701 nan 8.230 nan 0.000 0.433 179 T N -3.150 111.410 114.554 0.010 0.000 2.770 179 T HA -0.222 4.128 4.350 -0.000 0.000 0.258 179 T C 1.876 176.538 174.700 -0.064 0.000 1.039 179 T CA 0.893 62.983 62.100 -0.018 0.000 1.143 179 T CB -0.256 68.579 68.868 -0.054 0.000 0.866 179 T HN 0.116 nan 8.240 nan 0.000 0.428 180 K N 0.901 121.208 120.400 -0.156 0.000 2.152 180 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 180 K C 1.694 178.247 176.600 -0.080 0.000 1.048 180 K CA 1.282 57.466 56.287 -0.172 0.000 0.933 180 K CB -0.018 32.301 32.500 -0.301 0.000 0.721 180 K HN 0.248 nan 8.250 nan 0.000 0.447 181 E N 0.939 121.140 120.200 0.002 0.000 2.445 181 E HA -0.009 4.341 4.350 -0.000 0.000 0.189 181 E C -0.352 176.079 176.600 -0.282 0.000 1.069 181 E CA 0.038 56.414 56.400 -0.040 0.000 0.871 181 E CB -0.086 29.722 29.700 0.180 0.000 0.991 181 E HN 0.323 nan 8.360 nan 0.000 0.481 182 N N -0.057 118.542 118.700 -0.170 0.000 2.714 182 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 182 N C 0.331 175.698 175.510 -0.238 0.000 1.117 182 N CA 0.584 53.518 53.050 -0.193 0.000 0.719 182 N CB -1.459 36.900 38.487 -0.212 0.000 1.081 182 N HN 0.191 nan 8.380 nan 0.000 0.557 183 F N 0.677 120.652 119.950 0.042 0.000 2.387 183 F HA 0.180 4.707 4.527 -0.000 0.000 0.294 183 F C 2.003 177.879 175.800 0.126 0.000 1.093 183 F CA 1.261 59.318 58.000 0.094 0.000 1.420 183 F CB -0.083 38.994 39.000 0.129 0.000 1.086 183 F HN 0.209 nan 8.300 nan 0.000 0.531 184 G N 1.617 110.575 108.800 0.263 0.000 2.915 184 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.686 184 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.686 184 G C -0.743 174.315 174.900 0.262 0.000 1.414 184 G CA -0.309 44.905 45.100 0.189 0.000 1.053 184 G HN 0.410 nan 8.290 nan 0.000 0.598 185 I N 1.676 122.361 120.570 0.193 0.000 2.382 185 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 185 I C 1.078 177.286 176.117 0.153 0.000 1.007 185 I CA -0.787 60.659 61.300 0.242 0.000 1.142 185 I CB 1.113 39.197 38.000 0.140 0.000 1.289 185 I HN 0.933 nan 8.210 nan 0.000 0.453 186 E N 4.648 124.937 120.200 0.149 0.000 2.008 186 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 186 E C -0.183 176.464 176.600 0.079 0.000 0.986 186 E CA 1.243 57.698 56.400 0.092 0.000 0.807 186 E CB 0.296 30.040 29.700 0.072 0.000 0.766 186 E HN 0.704 nan 8.360 nan 0.000 0.450 187 T N -1.380 113.226 114.554 0.086 0.000 2.916 187 T HA 0.713 5.063 4.350 -0.000 0.000 0.298 187 T C -0.335 174.415 174.700 0.084 0.000 1.031 187 T CA -0.556 61.586 62.100 0.070 0.000 0.993 187 T CB 1.896 70.798 68.868 0.058 0.000 1.045 187 T HN 0.236 nan 8.240 nan 0.000 0.454 188 G N 1.510 110.352 108.800 0.071 0.000 2.731 188 G HA2 0.604 4.564 3.960 -0.000 0.000 0.298 188 G HA3 0.604 4.564 3.960 -0.000 0.000 0.298 188 G C -2.097 172.828 174.900 0.042 0.000 1.424 188 G CA -0.727 44.418 45.100 0.075 0.000 1.029 188 G HN 0.653 nan 8.290 nan 0.000 0.518 189 L N 1.682 122.927 121.223 0.037 0.000 2.365 189 L HA 0.877 5.217 4.340 -0.000 0.000 0.273 189 L C -0.023 176.868 176.870 0.034 0.000 1.000 189 L CA -0.961 53.900 54.840 0.034 0.000 0.819 189 L CB 1.793 43.878 42.059 0.044 0.000 1.284 189 L HN 0.835 nan 8.230 nan 0.000 0.418 190 M N 1.177 120.795 119.600 0.031 0.000 2.501 190 M HA 0.855 5.335 4.480 -0.000 0.000 0.293 190 M C -0.893 175.439 176.300 0.054 0.000 1.192 190 M CA -0.168 55.152 55.300 0.035 0.000 0.886 190 M CB 2.274 34.882 32.600 0.013 0.000 1.710 190 M HN 0.316 nan 8.290 nan 0.000 0.457 191 T N 0.758 115.357 114.554 0.074 0.000 2.887 191 T HA 0.725 5.075 4.350 -0.000 0.000 0.288 191 T C -1.103 173.664 174.700 0.112 0.000 1.021 191 T CA -0.662 61.513 62.100 0.124 0.000 1.000 191 T CB 1.828 70.809 68.868 0.189 0.000 1.034 191 T HN 0.818 nan 8.240 nan 0.000 0.467 192 T N 2.330 116.974 114.554 0.150 0.000 2.847 192 T HA 0.527 4.877 4.350 -0.000 0.000 0.291 192 T C -0.779 174.030 174.700 0.182 0.000 0.998 192 T CA -0.614 61.579 62.100 0.155 0.000 0.967 192 T CB -0.082 68.924 68.868 0.230 0.000 0.954 192 T HN 0.334 nan 8.240 nan 0.000 0.441 193 I N 6.555 127.178 120.570 0.088 0.000 2.347 193 I HA 0.285 4.455 4.170 -0.000 0.000 0.294 193 I C 0.761 176.923 176.117 0.076 0.000 1.090 193 I CA -0.124 61.228 61.300 0.086 0.000 1.314 193 I CB 0.063 38.044 38.000 -0.031 0.000 1.423 193 I HN 0.561 nan 8.210 nan 0.000 0.503 194 H N 4.741 123.824 119.070 0.023 0.000 2.529 194 H HA 0.485 5.041 4.556 -0.000 0.000 0.348 194 H C -0.325 174.981 175.328 -0.038 0.000 1.152 194 H CA -0.546 55.490 56.048 -0.020 0.000 1.202 194 H CB 1.688 31.471 29.762 0.036 0.000 1.562 194 H HN 0.485 nan 8.280 nan 0.000 0.515 195 S N 2.548 118.171 115.700 -0.128 0.000 2.603 195 S HA 0.081 4.551 4.470 -0.000 0.000 0.268 195 S C -0.512 174.138 174.600 0.083 0.000 1.317 195 S CA -0.579 57.523 58.200 -0.164 0.000 1.012 195 S CB 0.182 63.205 63.200 -0.296 0.000 0.926 195 S HN 0.453 nan 8.310 nan 0.000 0.539 196 Y N 0.085 120.457 120.300 0.121 0.000 2.299 196 Y HA 0.628 5.178 4.550 -0.000 0.000 0.335 196 Y C 0.692 176.657 175.900 0.108 0.000 1.287 196 Y CA -1.195 56.975 58.100 0.117 0.000 1.424 196 Y CB -0.662 37.841 38.460 0.073 0.000 1.326 196 Y HN 0.663 nan 8.280 nan 0.000 0.567 197 T N -2.805 111.971 114.554 0.370 0.000 2.773 197 T HA 0.675 5.025 4.350 -0.000 0.000 0.278 197 T C 1.013 175.800 174.700 0.145 0.000 1.011 197 T CA -0.578 61.669 62.100 0.244 0.000 1.014 197 T CB 1.106 70.079 68.868 0.176 0.000 1.293 197 T HN 0.879 nan 8.240 nan 0.000 0.554 198 A N 0.551 123.435 122.820 0.107 0.000 2.019 198 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 198 A C 2.245 179.852 177.584 0.038 0.000 1.164 198 A CA 2.090 54.165 52.037 0.063 0.000 0.644 198 A CB -1.700 17.337 19.000 0.061 0.000 0.805 198 A HN 1.082 nan 8.150 nan 0.000 0.449 199 T N -2.213 112.367 114.554 0.043 0.000 3.118 199 T HA 0.092 4.442 4.350 -0.000 0.000 0.260 199 T C 0.829 175.539 174.700 0.017 0.000 1.139 199 T CA 0.362 62.477 62.100 0.025 0.000 1.085 199 T CB -0.164 68.717 68.868 0.022 0.000 0.934 199 T HN 0.602 nan 8.240 nan 0.000 0.518 200 Q N 0.684 120.493 119.800 0.014 0.000 2.185 200 Q HA 0.469 4.809 4.340 -0.000 0.000 0.225 200 Q C -0.385 175.586 176.000 -0.049 0.000 0.983 200 Q CA -0.994 54.804 55.803 -0.009 0.000 0.950 200 Q CB 0.866 29.607 28.738 0.005 0.000 1.176 200 Q HN 0.099 nan 8.270 nan 0.000 0.510 201 K N 0.684 121.050 120.400 -0.056 0.000 2.156 201 K HA 0.214 4.534 4.320 -0.000 0.000 0.250 201 K C 0.843 177.383 176.600 -0.099 0.000 0.955 201 K CA -0.250 55.998 56.287 -0.065 0.000 0.855 201 K CB 1.426 33.901 32.500 -0.041 0.000 1.101 201 K HN 0.788 nan 8.250 nan 0.000 0.434 202 T N -2.487 112.010 114.554 -0.094 0.000 2.857 202 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 202 T C 1.221 175.880 174.700 -0.068 0.000 1.048 202 T CA 0.668 62.706 62.100 -0.103 0.000 1.139 202 T CB -0.300 68.520 68.868 -0.079 0.000 0.874 202 T HN 0.420 nan 8.240 nan 0.000 0.455 203 V N -1.438 118.446 119.914 -0.049 0.000 3.074 203 V HA 0.576 4.696 4.120 -0.000 0.000 0.314 203 V C -1.357 174.717 176.094 -0.033 0.000 1.117 203 V CA -1.576 60.703 62.300 -0.035 0.000 1.014 203 V CB 1.602 33.407 31.823 -0.030 0.000 1.057 203 V HN -0.061 nan 8.190 nan 0.000 0.438 204 D N 2.366 122.749 120.400 -0.029 0.000 2.383 204 D HA 0.457 5.097 4.640 -0.000 0.000 0.275 204 D C 0.508 176.784 176.300 -0.041 0.000 1.344 204 D CA 1.389 55.370 54.000 -0.033 0.000 0.984 204 D CB 0.521 41.301 40.800 -0.033 0.000 1.104 204 D HN 1.032 nan 8.370 nan 0.000 0.524 205 G N 0.401 109.176 108.800 -0.041 0.000 3.257 205 G HA2 0.521 4.481 3.960 -0.000 0.000 0.205 205 G HA3 0.521 4.481 3.960 -0.000 0.000 0.205 205 G C -0.721 174.148 174.900 -0.050 0.000 1.234 205 G CA -0.526 44.548 45.100 -0.043 0.000 0.918 205 G HN 0.261 nan 8.290 nan 0.000 0.602 206 V N 0.651 120.540 119.914 -0.041 0.000 2.465 206 V HA 0.581 4.701 4.120 -0.000 0.000 0.279 206 V C 0.282 176.367 176.094 -0.014 0.000 1.045 206 V CA -0.145 62.131 62.300 -0.040 0.000 0.938 206 V CB 1.134 32.938 31.823 -0.031 0.000 0.986 206 V HN 0.704 nan 8.190 nan 0.000 0.467 207 S N 4.339 120.038 115.700 -0.000 0.000 2.488 207 S HA 0.362 4.832 4.470 -0.000 0.000 0.151 207 S C 0.610 175.276 174.600 0.110 0.000 1.401 207 S CA -0.566 57.661 58.200 0.046 0.000 1.221 207 S CB 0.141 63.373 63.200 0.053 0.000 1.407 207 S HN 0.583 nan 8.310 nan 0.000 0.406 208 L N 2.387 123.671 121.223 0.102 0.000 2.127 208 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 208 L C 2.516 179.523 176.870 0.229 0.000 1.089 208 L CA 1.303 56.248 54.840 0.174 0.000 0.757 208 L CB -0.316 41.808 42.059 0.109 0.000 0.899 208 L HN 0.513 nan 8.230 nan 0.000 0.434 209 K N -0.411 120.073 120.400 0.140 0.000 1.980 209 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 209 K C 0.492 177.143 176.600 0.085 0.000 1.043 209 K CA 0.892 57.230 56.287 0.085 0.000 0.938 209 K CB -0.060 32.467 32.500 0.044 0.000 0.724 209 K HN 0.056 nan 8.250 nan 0.000 0.438 210 D N -0.904 119.563 120.400 0.112 0.000 2.414 210 D HA 0.045 4.685 4.640 -0.000 0.000 0.232 210 D C 0.190 176.635 176.300 0.242 0.000 1.070 210 D CA -0.522 53.541 54.000 0.104 0.000 0.839 210 D CB 0.521 41.348 40.800 0.045 0.000 1.079 210 D HN 0.006 nan 8.370 nan 0.000 0.521 211 W N 3.412 124.702 121.300 -0.017 0.000 2.335 211 W HA -0.088 4.572 4.660 -0.000 0.000 0.311 211 W C 1.983 178.495 176.519 -0.012 0.000 1.213 211 W CA 0.609 57.946 57.345 -0.013 0.000 1.274 211 W CB -0.475 28.979 29.460 -0.011 0.000 1.148 211 W HN 0.500 nan 8.180 nan 0.000 0.498 212 R N -0.853 119.779 120.500 0.220 0.000 2.075 212 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 212 R C 2.342 178.688 176.300 0.078 0.000 1.126 212 R CA 1.396 57.567 56.100 0.117 0.000 0.963 212 R CB -1.338 29.006 30.300 0.074 0.000 0.858 212 R HN 0.206 nan 8.270 nan 0.000 0.435 213 G N 0.250 109.093 108.800 0.073 0.000 2.653 213 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 213 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 213 G C 1.095 176.019 174.900 0.040 0.000 1.138 213 G CA 0.661 45.791 45.100 0.050 0.000 0.782 213 G HN 0.455 nan 8.290 nan 0.000 0.535 214 G N -0.350 108.473 108.800 0.039 0.000 2.986 214 G HA2 0.139 4.099 3.960 -0.000 0.000 0.213 214 G HA3 0.139 4.099 3.960 -0.000 0.000 0.213 214 G C 0.928 175.826 174.900 -0.004 0.000 1.156 214 G CA -0.541 44.565 45.100 0.010 0.000 0.763 214 G HN 0.169 nan 8.290 nan 0.000 0.547 215 R N 0.597 121.102 120.500 0.009 0.000 2.637 215 R HA 0.424 4.764 4.340 -0.000 0.000 0.269 215 R C 0.489 176.790 176.300 0.000 0.000 1.089 215 R CA -0.279 55.824 56.100 0.005 0.000 1.177 215 R CB 0.128 30.441 30.300 0.022 0.000 1.091 215 R HN 0.075 nan 8.270 nan 0.000 0.540 216 A N 1.399 124.216 122.820 -0.004 0.000 2.550 216 A HA 0.137 4.457 4.320 -0.000 0.000 0.263 216 A C 1.417 178.998 177.584 -0.004 0.000 1.065 216 A CA 0.805 52.833 52.037 -0.014 0.000 0.786 216 A CB -0.245 18.752 19.000 -0.005 0.000 0.985 216 A HN 0.831 nan 8.150 nan 0.000 0.518 217 A N 3.644 126.436 122.820 -0.047 0.000 1.845 217 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 217 A C 2.103 179.724 177.584 0.062 0.000 1.195 217 A CA 1.819 53.832 52.037 -0.040 0.000 0.616 217 A CB -0.723 18.123 19.000 -0.257 0.000 0.832 217 A HN 1.863 nan 8.150 nan 0.000 0.443 218 A N -1.072 121.742 122.820 -0.010 0.000 2.291 218 A HA 0.453 4.773 4.320 -0.000 0.000 0.220 218 A C 0.969 178.616 177.584 0.104 0.000 1.262 218 A CA 0.791 52.915 52.037 0.146 0.000 0.867 218 A CB -0.209 18.856 19.000 0.108 0.000 0.888 218 A HN 0.463 nan 8.150 nan 0.000 0.487 219 V N -0.525 119.434 119.914 0.075 0.000 3.392 219 V HA 0.184 4.304 4.120 -0.000 0.000 0.294 219 V C -0.229 175.902 176.094 0.061 0.000 1.561 219 V CA -0.116 62.218 62.300 0.057 0.000 1.056 219 V CB -0.125 31.717 31.823 0.032 0.000 0.882 219 V HN 0.532 nan 8.190 nan 0.000 0.440 220 N N -0.246 118.502 118.700 0.080 0.000 2.455 220 N HA 0.571 5.311 4.740 -0.000 0.000 0.278 220 N C -1.147 174.429 175.510 0.109 0.000 1.291 220 N CA -0.480 52.619 53.050 0.082 0.000 0.780 220 N CB 2.822 41.354 38.487 0.075 0.000 1.520 220 N HN 0.003 nan 8.380 nan 0.000 0.486 221 I N 1.846 122.486 120.570 0.116 0.000 2.307 221 I HA 0.359 4.529 4.170 -0.000 0.000 0.289 221 I C -0.149 176.084 176.117 0.194 0.000 1.021 221 I CA -0.295 61.102 61.300 0.163 0.000 1.224 221 I CB 0.666 38.750 38.000 0.140 0.000 1.376 221 I HN 0.240 nan 8.210 nan 0.000 0.470 222 I N 8.915 129.596 120.570 0.185 0.000 2.330 222 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 222 I C -2.279 173.873 176.117 0.058 0.000 1.025 222 I CA -1.941 59.431 61.300 0.120 0.000 1.197 222 I CB 1.187 39.243 38.000 0.093 0.000 1.358 222 I HN 0.193 nan 8.210 nan 0.000 0.467 223 P HA 0.113 nan 4.420 nan 0.000 0.268 223 P C -0.217 176.956 177.300 -0.212 0.000 1.204 223 P CA 0.352 63.236 63.100 -0.359 0.000 0.768 223 P CB 1.201 32.704 31.700 -0.328 0.000 0.842 224 S N 1.721 117.274 115.700 -0.244 0.000 3.888 224 S HA 0.707 5.177 4.470 -0.000 0.000 0.307 224 S C -0.926 173.585 174.600 -0.149 0.000 1.122 224 S CA -0.217 57.900 58.200 -0.138 0.000 1.197 224 S CB 0.882 64.033 63.200 -0.082 0.000 1.533 224 S HN 0.420 nan 8.310 nan 0.000 0.696 225 T N 0.208 114.694 114.554 -0.113 0.000 2.864 225 T HA 0.642 4.992 4.350 -0.000 0.000 0.299 225 T C -1.510 173.131 174.700 -0.099 0.000 1.166 225 T CA -0.171 61.868 62.100 -0.101 0.000 1.007 225 T CB 1.667 70.487 68.868 -0.080 0.000 1.219 225 T HN 0.651 nan 8.240 nan 0.000 0.506 226 T N 0.694 115.202 114.554 -0.077 0.000 2.841 226 T HA 0.579 4.929 4.350 -0.000 0.000 0.283 226 T C 1.421 176.091 174.700 -0.050 0.000 1.000 226 T CA 0.241 62.299 62.100 -0.070 0.000 0.977 226 T CB 0.964 69.808 68.868 -0.038 0.000 0.979 226 T HN 0.738 nan 8.240 nan 0.000 0.446 227 G N 2.397 111.166 108.800 -0.051 0.000 2.418 227 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 227 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 227 G C 1.800 176.685 174.900 -0.025 0.000 1.158 227 G CA 0.948 46.028 45.100 -0.034 0.000 0.771 227 G HN 1.025 nan 8.290 nan 0.000 0.545 228 A N 1.207 124.011 122.820 -0.026 0.000 2.042 228 A HA 0.077 4.397 4.320 -0.000 0.000 0.222 228 A C 2.767 180.338 177.584 -0.022 0.000 1.167 228 A CA 2.356 54.377 52.037 -0.026 0.000 0.649 228 A CB -0.734 18.246 19.000 -0.033 0.000 0.809 228 A HN 0.894 nan 8.150 nan 0.000 0.457 229 A N -0.053 122.754 122.820 -0.021 0.000 1.859 229 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 229 A C 2.153 179.729 177.584 -0.014 0.000 1.198 229 A CA 2.055 54.081 52.037 -0.017 0.000 0.629 229 A CB -0.451 18.536 19.000 -0.021 0.000 0.830 229 A HN 0.617 nan 8.150 nan 0.000 0.446 230 K N -0.932 119.461 120.400 -0.013 0.000 2.020 230 K HA 0.198 4.518 4.320 -0.000 0.000 0.206 230 K C 2.366 178.962 176.600 -0.006 0.000 1.038 230 K CA 0.798 57.081 56.287 -0.007 0.000 0.947 230 K CB -0.504 31.992 32.500 -0.005 0.000 0.744 230 K HN 0.356 nan 8.250 nan 0.000 0.442 231 A N 1.871 124.688 122.820 -0.005 0.000 2.023 231 A HA -0.228 4.092 4.320 -0.000 0.000 0.223 231 A C 2.358 179.937 177.584 -0.008 0.000 1.180 231 A CA 2.081 54.115 52.037 -0.004 0.000 0.659 231 A CB -1.167 17.833 19.000 0.000 0.000 0.817 231 A HN 0.211 nan 8.150 nan 0.000 0.466 232 V N -0.091 119.815 119.914 -0.013 0.000 2.287 232 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 232 V C 2.437 178.527 176.094 -0.007 0.000 1.053 232 V CA 2.796 65.087 62.300 -0.015 0.000 1.027 232 V CB -1.039 30.771 31.823 -0.022 0.000 0.646 232 V HN 0.580 nan 8.190 nan 0.000 0.447 233 G N -0.845 107.953 108.800 -0.003 0.000 2.448 233 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 233 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 233 G C 1.483 176.386 174.900 0.005 0.000 1.127 233 G CA 0.970 46.072 45.100 0.003 0.000 0.766 233 G HN 0.544 nan 8.290 nan 0.000 0.552 234 M N 0.344 119.944 119.600 0.001 0.000 2.686 234 M HA 0.087 4.567 4.480 -0.000 0.000 0.246 234 M C 1.692 177.987 176.300 -0.009 0.000 1.096 234 M CA 0.372 55.671 55.300 -0.001 0.000 1.076 234 M CB 0.378 32.976 32.600 -0.003 0.000 1.504 234 M HN 0.148 nan 8.290 nan 0.000 0.524 235 V N -1.077 118.832 119.914 -0.009 0.000 3.090 235 V HA 0.166 4.286 4.120 -0.000 0.000 0.237 235 V C 0.917 177.015 176.094 0.007 0.000 1.209 235 V CA 0.497 62.786 62.300 -0.018 0.000 1.209 235 V CB 0.678 32.482 31.823 -0.032 0.000 0.971 235 V HN 0.269 nan 8.190 nan 0.000 0.477 236 I N 1.701 122.283 120.570 0.020 0.000 2.621 236 I HA 0.267 4.437 4.170 -0.000 0.000 0.276 236 I C -1.997 174.138 176.117 0.029 0.000 1.118 236 I CA -1.546 59.779 61.300 0.042 0.000 1.159 236 I CB 1.891 39.920 38.000 0.050 0.000 1.357 236 I HN 0.112 nan 8.210 nan 0.000 0.513 237 P HA -0.158 nan 4.420 nan 0.000 0.218 237 P C 1.412 178.727 177.300 0.025 0.000 1.146 237 P CA 1.190 64.306 63.100 0.026 0.000 0.813 237 P CB 0.145 31.864 31.700 0.031 0.000 0.778 238 S N -0.991 114.726 115.700 0.028 0.000 2.419 238 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 238 S C 1.774 176.387 174.600 0.022 0.000 1.019 238 S CA 1.905 60.120 58.200 0.025 0.000 0.982 238 S CB -1.683 61.532 63.200 0.026 0.000 0.789 238 S HN 0.391 nan 8.310 nan 0.000 0.490 239 T N -1.170 113.396 114.554 0.019 0.000 3.086 239 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 239 T C 0.391 175.099 174.700 0.013 0.000 1.074 239 T CA -0.293 61.815 62.100 0.015 0.000 0.988 239 T CB -0.298 68.573 68.868 0.005 0.000 0.988 239 T HN 0.180 nan 8.240 nan 0.000 0.530 240 K N 1.384 121.793 120.400 0.014 0.000 2.453 240 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 240 K C 1.399 178.007 176.600 0.014 0.000 1.045 240 K CA 1.083 57.378 56.287 0.012 0.000 1.059 240 K CB -0.420 32.089 32.500 0.014 0.000 0.901 240 K HN 0.465 nan 8.250 nan 0.000 0.475 241 G N 3.658 112.465 108.800 0.012 0.000 2.179 241 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 241 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 241 G C 0.435 175.345 174.900 0.017 0.000 0.977 241 G CA 0.711 45.818 45.100 0.013 0.000 0.641 241 G HN 0.709 nan 8.290 nan 0.000 0.533 242 K N -1.135 119.276 120.400 0.019 0.000 2.374 242 K HA 0.592 4.912 4.320 -0.000 0.000 0.202 242 K C -0.113 176.503 176.600 0.026 0.000 1.040 242 K CA -0.106 56.196 56.287 0.026 0.000 1.085 242 K CB 1.086 33.604 32.500 0.031 0.000 0.873 242 K HN 0.299 nan 8.250 nan 0.000 0.539 243 L N -0.011 121.221 121.223 0.016 0.000 2.482 243 L HA 0.463 4.803 4.340 -0.000 0.000 0.263 243 L C -1.341 175.533 176.870 0.006 0.000 0.957 243 L CA -0.053 54.793 54.840 0.011 0.000 0.836 243 L CB 2.537 44.596 42.059 -0.001 0.000 1.324 243 L HN -0.085 nan 8.230 nan 0.000 0.406 244 T N 2.050 116.609 114.554 0.007 0.000 2.821 244 T HA 0.918 5.268 4.350 -0.000 0.000 0.306 244 T C -1.008 173.695 174.700 0.005 0.000 1.313 244 T CA -0.012 62.090 62.100 0.003 0.000 1.012 244 T CB 1.680 70.550 68.868 0.004 0.000 1.298 244 T HN 1.095 nan 8.240 nan 0.000 0.502 245 G N 1.441 110.240 108.800 -0.002 0.000 2.506 245 G HA2 0.605 4.565 3.960 -0.000 0.000 0.292 245 G HA3 0.605 4.565 3.960 -0.000 0.000 0.292 245 G C -1.318 173.573 174.900 -0.015 0.000 1.425 245 G CA -0.478 44.624 45.100 0.003 0.000 0.788 245 G HN 0.942 nan 8.290 nan 0.000 0.490 246 M N -0.668 118.924 119.600 -0.012 0.000 2.755 246 M HA 0.906 5.386 4.480 -0.000 0.000 0.298 246 M C -0.533 175.746 176.300 -0.036 0.000 1.251 246 M CA -0.867 54.396 55.300 -0.063 0.000 0.817 246 M CB 2.349 34.873 32.600 -0.127 0.000 1.760 246 M HN 1.117 nan 8.290 nan 0.000 0.473 247 S N 0.248 115.888 115.700 -0.100 0.000 2.541 247 S HA 0.745 5.215 4.470 -0.000 0.000 0.280 247 S C -1.617 172.938 174.600 -0.075 0.000 1.112 247 S CA -0.644 57.551 58.200 -0.007 0.000 0.925 247 S CB 1.350 64.534 63.200 -0.026 0.000 1.067 247 S HN 0.601 nan 8.310 nan 0.000 0.479 248 F N 2.350 122.320 119.950 0.033 0.000 2.388 248 F HA 0.523 5.050 4.527 -0.000 0.000 0.358 248 F C 0.921 176.757 175.800 0.060 0.000 1.122 248 F CA -0.763 57.260 58.000 0.038 0.000 1.056 248 F CB 1.446 40.464 39.000 0.030 0.000 1.155 248 F HN 0.373 nan 8.300 nan 0.000 0.461 249 R N 3.329 123.955 120.500 0.210 0.000 2.298 249 R HA 0.470 4.810 4.340 -0.000 0.000 0.310 249 R C -0.542 175.876 176.300 0.196 0.000 1.068 249 R CA -0.345 55.870 56.100 0.192 0.000 0.957 249 R CB 0.966 31.359 30.300 0.154 0.000 1.003 249 R HN 0.524 nan 8.270 nan 0.000 0.454 250 V N 0.603 120.609 119.914 0.154 0.000 3.046 250 V HA 0.531 4.651 4.120 -0.000 0.000 0.316 250 V C -2.346 173.798 176.094 0.084 0.000 1.104 250 V CA -2.848 59.521 62.300 0.114 0.000 1.006 250 V CB 2.210 34.072 31.823 0.066 0.000 1.058 250 V HN 0.434 nan 8.190 nan 0.000 0.440 251 P HA 0.138 nan 4.420 nan 0.000 0.233 251 P C -0.233 177.029 177.300 -0.064 0.000 1.576 251 P CA 0.758 63.948 63.100 0.149 0.000 0.962 251 P CB -0.949 30.837 31.700 0.143 0.000 1.859 252 T N -3.172 111.145 114.554 -0.394 0.000 2.921 252 T HA 0.377 4.727 4.350 -0.000 0.000 0.297 252 T C -2.244 171.969 174.700 -0.811 0.000 1.013 252 T CA -2.426 59.432 62.100 -0.404 0.000 0.990 252 T CB 2.466 71.204 68.868 -0.217 0.000 1.023 252 T HN -0.165 nan 8.240 nan 0.000 0.447 253 P HA 0.100 nan 4.420 nan 0.000 0.223 253 P C -0.127 177.024 177.300 -0.249 0.000 1.151 253 P CA 0.992 63.852 63.100 -0.400 0.000 0.787 253 P CB 0.153 31.811 31.700 -0.069 0.000 0.788 254 D N -2.122 118.136 120.400 -0.236 0.000 2.685 254 D HA 0.339 4.979 4.640 -0.000 0.000 0.236 254 D C -1.575 174.630 176.300 -0.159 0.000 1.233 254 D CA -0.429 53.474 54.000 -0.162 0.000 0.760 254 D CB 1.361 42.089 40.800 -0.119 0.000 1.410 254 D HN -0.242 nan 8.370 nan 0.000 0.439 255 V N 0.759 120.573 119.914 -0.166 0.000 3.288 255 V HA 0.049 4.169 4.120 -0.000 0.000 0.473 255 V C -0.468 175.444 176.094 -0.303 0.000 0.682 255 V CA 0.306 62.502 62.300 -0.174 0.000 2.015 255 V CB -0.947 30.857 31.823 -0.032 0.000 2.472 255 V HN 0.663 nan 8.190 nan 0.000 0.499 256 S N 2.301 117.639 115.700 -0.604 0.000 2.704 256 S HA 0.917 5.387 4.470 -0.000 0.000 0.296 256 S C -0.556 173.652 174.600 -0.653 0.000 1.138 256 S CA -0.213 57.573 58.200 -0.690 0.000 0.875 256 S CB 2.536 65.111 63.200 -1.042 0.000 1.151 256 S HN 1.787 nan 8.310 nan 0.000 0.500 257 V N 1.524 121.160 119.914 -0.463 0.000 2.686 257 V HA 0.665 4.785 4.120 -0.000 0.000 0.306 257 V C -1.316 174.669 176.094 -0.181 0.000 1.065 257 V CA -0.485 61.505 62.300 -0.516 0.000 0.894 257 V CB 1.648 32.804 31.823 -1.112 0.000 1.004 257 V HN 0.660 nan 8.190 nan 0.000 0.424 258 V N 5.416 125.302 119.914 -0.046 0.000 2.465 258 V HA 0.466 4.586 4.120 -0.000 0.000 0.279 258 V C -0.282 175.766 176.094 -0.078 0.000 1.045 258 V CA -0.184 62.126 62.300 0.017 0.000 0.938 258 V CB 1.616 33.467 31.823 0.047 0.000 0.986 258 V HN 0.989 nan 8.190 nan 0.000 0.467 259 D N 4.350 124.728 120.400 -0.038 0.000 2.434 259 D HA 0.284 4.924 4.640 -0.000 0.000 0.275 259 D C -0.739 175.567 176.300 0.010 0.000 1.172 259 D CA -0.461 53.518 54.000 -0.035 0.000 0.916 259 D CB 0.949 41.724 40.800 -0.043 0.000 1.041 259 D HN 0.343 nan 8.370 nan 0.000 0.501 260 L N 2.568 123.801 121.223 0.016 0.000 2.331 260 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 260 L C -0.610 176.322 176.870 0.102 0.000 1.106 260 L CA 0.351 55.212 54.840 0.035 0.000 0.824 260 L CB 1.371 43.418 42.059 -0.021 0.000 1.142 260 L HN 0.220 nan 8.230 nan 0.000 0.443 261 T N 6.732 121.339 114.554 0.089 0.000 2.840 261 T HA 0.676 5.026 4.350 -0.000 0.000 0.287 261 T C -0.837 173.889 174.700 0.043 0.000 0.991 261 T CA -0.142 61.969 62.100 0.019 0.000 0.964 261 T CB 0.708 69.517 68.868 -0.098 0.000 0.954 261 T HN 0.499 nan 8.240 nan 0.000 0.438 262 F N 0.282 120.049 119.950 -0.305 0.000 2.715 262 F HA 0.829 5.356 4.527 -0.000 0.000 0.318 262 F C -1.000 174.614 175.800 -0.311 0.000 1.141 262 F CA -1.916 55.938 58.000 -0.244 0.000 0.950 262 F CB 1.520 40.463 39.000 -0.094 0.000 1.374 262 F HN 0.422 nan 8.300 nan 0.000 0.477 263 R N 1.426 121.778 120.500 -0.245 0.000 2.480 263 R HA 0.809 5.149 4.340 -0.000 0.000 0.306 263 R C -0.878 175.369 176.300 -0.090 0.000 0.958 263 R CA -0.794 55.134 56.100 -0.287 0.000 0.861 263 R CB 1.683 31.933 30.300 -0.083 0.000 1.171 263 R HN 1.131 nan 8.270 nan 0.000 0.445 264 A N 1.854 124.592 122.820 -0.136 0.000 2.351 264 A HA 0.187 4.507 4.320 -0.000 0.000 0.257 264 A C 1.253 178.903 177.584 0.111 0.000 1.087 264 A CA -0.010 52.097 52.037 0.117 0.000 0.798 264 A CB 0.642 19.770 19.000 0.214 0.000 1.033 264 A HN 0.946 nan 8.150 nan 0.000 0.488 265 T N -0.422 114.223 114.554 0.151 0.000 2.812 265 T HA -0.023 4.327 4.350 -0.000 0.000 0.264 265 T C 0.857 175.606 174.700 0.081 0.000 1.042 265 T CA 1.244 63.403 62.100 0.099 0.000 1.140 265 T CB -0.304 68.619 68.868 0.091 0.000 0.870 265 T HN 0.880 nan 8.240 nan 0.000 0.445 266 R N 1.010 121.574 120.500 0.106 0.000 2.902 266 R HA 0.627 4.967 4.340 -0.000 0.000 0.258 266 R C -1.657 174.717 176.300 0.124 0.000 1.071 266 R CA -0.904 55.248 56.100 0.088 0.000 1.024 266 R CB 0.539 30.877 30.300 0.063 0.000 1.184 266 R HN -0.067 nan 8.270 nan 0.000 0.492 267 D N 0.337 120.796 120.400 0.099 0.000 2.414 267 D HA 0.271 4.911 4.640 -0.000 0.000 0.242 267 D C -0.223 176.184 176.300 0.179 0.000 1.129 267 D CA 0.985 55.057 54.000 0.120 0.000 0.885 267 D CB 1.300 42.149 40.800 0.081 0.000 1.198 267 D HN 0.584 nan 8.370 nan 0.000 0.437 268 T N -0.539 114.168 114.554 0.254 0.000 2.658 268 T HA 0.594 4.944 4.350 -0.000 0.000 0.306 268 T C -1.567 173.299 174.700 0.277 0.000 1.544 268 T CA -0.529 61.739 62.100 0.281 0.000 0.991 268 T CB 0.435 69.559 68.868 0.427 0.000 1.774 268 T HN 0.367 nan 8.240 nan 0.000 0.479 269 S N 0.144 115.903 115.700 0.100 0.000 2.667 269 S HA 0.629 5.099 4.470 -0.000 0.000 0.292 269 S C 0.744 175.096 174.600 -0.412 0.000 1.126 269 S CA -0.594 57.592 58.200 -0.022 0.000 0.881 269 S CB 1.248 64.467 63.200 0.033 0.000 1.132 269 S HN 0.686 nan 8.310 nan 0.000 0.492 270 I N 1.129 121.455 120.570 -0.407 0.000 2.394 270 I HA -0.030 4.140 4.170 -0.000 0.000 0.251 270 I C 2.202 178.168 176.117 -0.251 0.000 1.136 270 I CA 1.631 62.649 61.300 -0.469 0.000 1.425 270 I CB -0.694 37.172 38.000 -0.223 0.000 1.079 270 I HN 0.761 nan 8.210 nan 0.000 0.425 271 Q N 0.163 119.883 119.800 -0.133 0.000 2.083 271 Q HA -0.156 4.184 4.340 -0.000 0.000 0.198 271 Q C 2.200 178.156 176.000 -0.074 0.000 0.969 271 Q CA 1.577 57.340 55.803 -0.066 0.000 0.838 271 Q CB -0.334 28.392 28.738 -0.020 0.000 0.900 271 Q HN 0.505 nan 8.270 nan 0.000 0.436 272 E N 0.184 120.343 120.200 -0.068 0.000 2.058 272 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 272 E C 1.871 178.430 176.600 -0.070 0.000 0.997 272 E CA 1.198 57.614 56.400 0.027 0.000 0.801 272 E CB -0.111 29.691 29.700 0.171 0.000 0.746 272 E HN 0.388 nan 8.360 nan 0.000 0.450 273 I N 0.637 120.966 120.570 -0.401 0.000 2.202 273 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 273 I C 2.339 178.230 176.117 -0.377 0.000 1.091 273 I CA 1.273 62.179 61.300 -0.657 0.000 1.368 273 I CB -0.359 37.177 38.000 -0.773 0.000 1.058 273 I HN 0.088 nan 8.210 nan 0.000 0.410 274 D N 1.308 121.566 120.400 -0.237 0.000 2.116 274 D HA -0.235 4.405 4.640 -0.000 0.000 0.193 274 D C 2.144 178.370 176.300 -0.123 0.000 0.998 274 D CA 1.720 55.664 54.000 -0.093 0.000 0.836 274 D CB 0.102 40.924 40.800 0.036 0.000 0.951 274 D HN 0.188 nan 8.370 nan 0.000 0.449 275 K N -0.200 120.141 120.400 -0.099 0.000 2.057 275 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 275 K C 2.233 178.774 176.600 -0.098 0.000 1.050 275 K CA 1.123 57.361 56.287 -0.083 0.000 0.935 275 K CB -0.163 32.323 32.500 -0.024 0.000 0.715 275 K HN 0.161 nan 8.250 nan 0.000 0.439 276 A N 1.188 123.973 122.820 -0.058 0.000 1.969 276 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 276 A C 2.045 179.558 177.584 -0.120 0.000 1.169 276 A CA 1.137 53.174 52.037 -0.000 0.000 0.635 276 A CB -0.490 18.641 19.000 0.219 0.000 0.810 276 A HN 0.175 nan 8.150 nan 0.000 0.445 277 I N -1.035 119.379 120.570 -0.261 0.000 2.406 277 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 277 I C 2.352 178.275 176.117 -0.324 0.000 1.122 277 I CA 1.092 62.181 61.300 -0.352 0.000 1.431 277 I CB -0.207 37.392 38.000 -0.667 0.000 1.087 277 I HN 0.256 nan 8.210 nan 0.000 0.424 278 K N 0.950 121.117 120.400 -0.389 0.000 2.057 278 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 278 K C 2.189 178.575 176.600 -0.357 0.000 1.050 278 K CA 1.106 57.013 56.287 -0.634 0.000 0.935 278 K CB -0.065 31.968 32.500 -0.779 0.000 0.715 278 K HN 0.152 nan 8.250 nan 0.000 0.439 279 K N 1.014 121.281 120.400 -0.221 0.000 2.025 279 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 279 K C 2.151 178.665 176.600 -0.145 0.000 1.049 279 K CA 1.300 57.516 56.287 -0.117 0.000 0.933 279 K CB -0.129 32.341 32.500 -0.050 0.000 0.714 279 K HN 0.100 nan 8.250 nan 0.000 0.438 280 A N 1.189 123.868 122.820 -0.235 0.000 1.908 280 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 280 A C 2.330 179.671 177.584 -0.404 0.000 1.181 280 A CA 2.008 53.729 52.037 -0.527 0.000 0.627 280 A CB -0.814 17.870 19.000 -0.527 0.000 0.818 280 A HN 0.519 nan 8.150 nan 0.000 0.445 281 A N -0.861 121.835 122.820 -0.206 0.000 1.972 281 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 281 A C 2.025 179.616 177.584 0.011 0.000 1.169 281 A CA 1.617 53.627 52.037 -0.044 0.000 0.635 281 A CB -0.426 18.647 19.000 0.121 0.000 0.810 281 A HN 0.679 nan 8.150 nan 0.000 0.446 282 Q N -0.881 118.917 119.800 -0.004 0.000 2.392 282 Q HA 0.027 4.367 4.340 -0.000 0.000 0.203 282 Q C 1.593 177.608 176.000 0.024 0.000 0.917 282 Q CA 1.082 56.910 55.803 0.042 0.000 0.939 282 Q CB 0.243 29.015 28.738 0.056 0.000 1.063 282 Q HN 0.889 nan 8.270 nan 0.000 0.516 283 T N -2.280 112.265 114.554 -0.015 0.000 3.066 283 T HA -0.044 4.306 4.350 -0.000 0.000 0.176 283 T C 1.497 176.256 174.700 0.098 0.000 0.826 283 T CA 0.106 62.241 62.100 0.057 0.000 1.280 283 T CB -0.900 68.048 68.868 0.133 0.000 2.214 283 T HN 0.266 nan 8.240 nan 0.000 0.399 284 Y N 0.587 120.911 120.300 0.040 0.000 2.544 284 Y HA 0.494 5.044 4.550 -0.000 0.000 0.286 284 Y C 1.862 177.786 175.900 0.041 0.000 1.141 284 Y CA -0.049 58.077 58.100 0.044 0.000 1.299 284 Y CB -0.435 38.059 38.460 0.058 0.000 1.030 284 Y HN 0.056 nan 8.280 nan 0.000 0.543 285 M N 0.826 120.340 119.600 -0.143 0.000 2.333 285 M HA 0.177 4.657 4.480 -0.000 0.000 0.257 285 M C 0.270 176.549 176.300 -0.034 0.000 1.078 285 M CA -0.231 55.015 55.300 -0.090 0.000 1.005 285 M CB -0.248 32.239 32.600 -0.187 0.000 1.444 285 M HN 0.141 nan 8.290 nan 0.000 0.496 286 K N 0.948 121.341 120.400 -0.011 0.000 2.550 286 K HA 0.127 4.447 4.320 -0.000 0.000 0.280 286 K C 1.244 177.856 176.600 0.021 0.000 0.987 286 K CA 1.471 57.770 56.287 0.020 0.000 1.048 286 K CB 0.243 32.763 32.500 0.033 0.000 0.879 286 K HN 0.501 nan 8.250 nan 0.000 0.491 287 G N 3.472 112.289 108.800 0.028 0.000 2.253 287 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.251 287 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.251 287 G C 0.558 175.468 174.900 0.016 0.000 0.998 287 G CA 0.292 45.405 45.100 0.021 0.000 0.621 287 G HN 0.530 nan 8.290 nan 0.000 0.524 288 I N -0.329 120.248 120.570 0.011 0.000 3.345 288 I HA 0.448 4.618 4.170 -0.000 0.000 0.258 288 I C 1.256 177.388 176.117 0.025 0.000 1.134 288 I CA 0.304 61.606 61.300 0.003 0.000 1.457 288 I CB -0.531 37.453 38.000 -0.026 0.000 1.425 288 I HN 0.232 nan 8.210 nan 0.000 0.461 289 L N 1.098 122.334 121.223 0.023 0.000 2.307 289 L HA 0.678 5.018 4.340 -0.000 0.000 0.284 289 L C -0.068 176.865 176.870 0.105 0.000 1.023 289 L CA -0.221 54.650 54.840 0.051 0.000 0.810 289 L CB 1.589 43.651 42.059 0.005 0.000 1.231 289 L HN 0.173 nan 8.230 nan 0.000 0.423 290 G N 2.725 111.629 108.800 0.173 0.000 3.042 290 G HA2 0.704 4.664 3.960 -0.000 0.000 0.278 290 G HA3 0.704 4.664 3.960 -0.000 0.000 0.278 290 G C -1.577 173.556 174.900 0.389 0.000 1.371 290 G CA -0.522 44.720 45.100 0.235 0.000 1.009 290 G HN 0.625 nan 8.290 nan 0.000 0.523 291 F N -2.185 117.859 119.950 0.156 0.000 2.745 291 F HA 0.863 5.390 4.527 -0.000 0.000 0.316 291 F C -0.887 174.996 175.800 0.137 0.000 1.155 291 F CA -1.201 56.920 58.000 0.201 0.000 0.937 291 F CB 1.859 41.024 39.000 0.274 0.000 1.361 291 F HN 0.708 nan 8.300 nan 0.000 0.472 292 T N -0.085 114.471 114.554 0.003 0.000 2.956 292 T HA 0.330 4.680 4.350 -0.000 0.000 0.312 292 T C -1.171 173.540 174.700 0.019 0.000 1.151 292 T CA -0.427 61.595 62.100 -0.131 0.000 1.024 292 T CB 1.524 70.392 68.868 0.001 0.000 1.140 292 T HN 0.783 nan 8.240 nan 0.000 0.473 293 D N 2.325 122.713 120.400 -0.020 0.000 2.433 293 D HA 0.179 4.819 4.640 -0.000 0.000 0.211 293 D C 0.275 176.574 176.300 -0.002 0.000 1.114 293 D CA 0.066 54.094 54.000 0.047 0.000 0.837 293 D CB 0.922 41.779 40.800 0.096 0.000 0.984 293 D HN 0.605 nan 8.370 nan 0.000 0.505 294 E N 0.973 121.147 120.200 -0.042 0.000 2.314 294 E HA 0.143 4.493 4.350 -0.000 0.000 0.262 294 E C 0.090 176.667 176.600 -0.038 0.000 1.093 294 E CA -0.354 56.010 56.400 -0.060 0.000 0.908 294 E CB 1.200 30.828 29.700 -0.120 0.000 1.091 294 E HN -0.047 nan 8.360 nan 0.000 0.425 295 E N 2.079 122.251 120.200 -0.047 0.000 2.028 295 E HA 0.158 4.508 4.350 -0.000 0.000 0.275 295 E C -0.309 176.249 176.600 -0.070 0.000 1.171 295 E CA -0.000 56.383 56.400 -0.027 0.000 1.186 295 E CB -0.218 29.468 29.700 -0.023 0.000 1.256 295 E HN 0.264 nan 8.360 nan 0.000 0.474 296 L N 0.901 122.068 121.223 -0.093 0.000 2.416 296 L HA 0.500 4.840 4.340 -0.000 0.000 0.262 296 L C 0.596 177.350 176.870 -0.194 0.000 1.093 296 L CA -1.050 53.652 54.840 -0.230 0.000 0.801 296 L CB 1.089 42.868 42.059 -0.467 0.000 1.191 296 L HN 0.038 nan 8.230 nan 0.000 0.459 297 V N -2.509 117.226 119.914 -0.298 0.000 3.126 297 V HA 0.402 4.522 4.120 -0.000 0.000 0.314 297 V C 0.935 176.784 176.094 -0.408 0.000 1.138 297 V CA -0.022 62.124 62.300 -0.256 0.000 1.034 297 V CB 1.464 33.225 31.823 -0.103 0.000 1.075 297 V HN 0.916 nan 8.190 nan 0.000 0.442 298 S N 1.415 116.932 115.700 -0.305 0.000 2.381 298 S HA -0.288 4.182 4.470 -0.000 0.000 0.230 298 S C 1.966 176.510 174.600 -0.093 0.000 1.052 298 S CA 2.470 60.577 58.200 -0.156 0.000 1.068 298 S CB -1.260 61.988 63.200 0.080 0.000 0.918 298 S HN 1.996 nan 8.310 nan 0.000 0.448 299 A N 2.267 125.003 122.820 -0.139 0.000 1.978 299 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 299 A C 1.890 179.336 177.584 -0.232 0.000 1.170 299 A CA 1.727 53.669 52.037 -0.157 0.000 0.636 299 A CB -0.923 17.988 19.000 -0.148 0.000 0.810 299 A HN 0.629 nan 8.150 nan 0.000 0.448 300 D N -1.109 119.070 120.400 -0.367 0.000 2.351 300 D HA -0.082 4.558 4.640 -0.000 0.000 0.216 300 D C 0.784 176.641 176.300 -0.738 0.000 0.968 300 D CA 0.911 54.563 54.000 -0.579 0.000 0.899 300 D CB -0.240 40.105 40.800 -0.759 0.000 0.907 300 D HN 0.603 nan 8.370 nan 0.000 0.514 301 F N 0.430 120.200 119.950 -0.300 0.000 2.727 301 F HA 0.241 4.768 4.527 0.000 0.000 0.302 301 F C 1.246 176.949 175.800 -0.162 0.000 1.097 301 F CA -0.431 57.438 58.000 -0.218 0.000 1.330 301 F CB 0.116 38.998 39.000 -0.197 0.000 1.084 301 F HN -0.240 nan 8.300 nan 0.000 0.578 302 I N 1.723 122.253 120.570 -0.066 0.000 2.775 302 I HA -0.179 3.991 4.170 -0.000 0.000 0.290 302 I C 0.514 176.490 176.117 -0.236 0.000 1.203 302 I CA 0.471 61.706 61.300 -0.108 0.000 1.433 302 I CB 0.034 37.938 38.000 -0.160 0.000 1.354 302 I HN 0.316 nan 8.210 nan 0.000 0.579 303 N N 2.311 120.759 118.700 -0.420 0.000 2.800 303 N HA -0.192 4.548 4.740 -0.000 0.000 0.250 303 N C -0.281 174.849 175.510 -0.633 0.000 1.078 303 N CA 0.935 53.307 53.050 -1.131 0.000 0.804 303 N CB -1.261 36.685 38.487 -0.901 0.000 1.135 303 N HN 0.653 nan 8.380 nan 0.000 0.565 304 D N 1.043 121.356 120.400 -0.145 0.000 2.347 304 D HA 0.156 4.796 4.640 -0.000 0.000 0.235 304 D C 1.116 177.587 176.300 0.287 0.000 1.149 304 D CA -0.373 53.678 54.000 0.086 0.000 0.850 304 D CB 0.044 40.925 40.800 0.135 0.000 1.061 304 D HN 0.364 nan 8.370 nan 0.000 0.487 305 N N 2.945 121.790 118.700 0.243 0.000 2.571 305 N HA -0.092 4.648 4.740 -0.000 0.000 0.189 305 N C 0.043 175.576 175.510 0.037 0.000 1.154 305 N CA -0.181 52.883 53.050 0.023 0.000 0.907 305 N CB 0.263 38.461 38.487 -0.482 0.000 0.977 305 N HN 0.050 nan 8.380 nan 0.000 0.449 306 R N 0.969 121.529 120.500 0.100 0.000 2.347 306 R HA 0.159 4.499 4.340 -0.000 0.000 0.304 306 R C 1.087 177.459 176.300 0.121 0.000 1.072 306 R CA -0.081 56.077 56.100 0.096 0.000 0.980 306 R CB 0.848 31.218 30.300 0.116 0.000 0.986 306 R HN 0.005 nan 8.270 nan 0.000 0.448 307 S N 0.565 116.311 115.700 0.078 0.000 2.402 307 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 307 S C 0.627 175.272 174.600 0.073 0.000 1.030 307 S CA 1.639 59.879 58.200 0.067 0.000 1.003 307 S CB -0.065 63.141 63.200 0.010 0.000 0.813 307 S HN 0.637 nan 8.310 nan 0.000 0.477 308 S N -0.440 115.315 115.700 0.093 0.000 2.592 308 S HA 0.428 4.898 4.470 -0.000 0.000 0.275 308 S C -1.390 173.309 174.600 0.165 0.000 1.169 308 S CA -0.690 57.578 58.200 0.112 0.000 0.958 308 S CB 1.800 65.022 63.200 0.037 0.000 1.095 308 S HN 0.094 nan 8.310 nan 0.000 0.471 309 V N 7.276 127.317 119.914 0.212 0.000 2.325 309 V HA 0.539 4.659 4.120 -0.000 0.000 0.280 309 V C -0.748 175.537 176.094 0.319 0.000 1.016 309 V CA -0.596 61.866 62.300 0.269 0.000 0.818 309 V CB 0.416 32.422 31.823 0.305 0.000 1.019 309 V HN 0.951 nan 8.190 nan 0.000 0.434 310 Y N 5.164 125.584 120.300 0.201 0.000 2.811 310 Y HA 0.113 4.663 4.550 -0.000 0.000 0.334 310 Y C 0.546 176.604 175.900 0.262 0.000 1.247 310 Y CA 0.485 58.694 58.100 0.183 0.000 1.526 310 Y CB 0.543 39.100 38.460 0.162 0.000 1.284 310 Y HN 0.761 nan 8.280 nan 0.000 0.586 311 D N 4.703 124.912 120.400 -0.318 0.000 2.485 311 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 311 D C 0.727 176.637 176.300 -0.650 0.000 1.101 311 D CA 0.144 54.009 54.000 -0.224 0.000 0.906 311 D CB 1.323 42.185 40.800 0.104 0.000 1.019 311 D HN 0.803 nan 8.370 nan 0.000 0.516 312 S N 3.654 118.989 115.700 -0.609 0.000 2.359 312 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 312 S C 1.790 176.304 174.600 -0.144 0.000 1.039 312 S CA 1.116 59.074 58.200 -0.405 0.000 1.042 312 S CB 0.166 63.361 63.200 -0.008 0.000 0.915 312 S HN 0.432 nan 8.310 nan 0.000 0.439 313 K N 1.174 121.541 120.400 -0.056 0.000 2.002 313 K HA 0.023 4.343 4.320 -0.000 0.000 0.209 313 K C 2.426 179.027 176.600 0.003 0.000 1.048 313 K CA 1.252 57.537 56.287 -0.003 0.000 0.930 313 K CB -0.999 31.512 32.500 0.019 0.000 0.714 313 K HN 0.449 nan 8.250 nan 0.000 0.438 314 A N 1.168 123.994 122.820 0.010 0.000 1.940 314 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 314 A C 2.357 179.950 177.584 0.014 0.000 1.176 314 A CA 2.270 54.322 52.037 0.026 0.000 0.631 314 A CB -0.891 18.138 19.000 0.048 0.000 0.814 314 A HN 0.336 nan 8.150 nan 0.000 0.446 315 T N 0.306 114.854 114.554 -0.010 0.000 2.698 315 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 315 T C 1.860 176.596 174.700 0.060 0.000 1.044 315 T CA 1.340 63.470 62.100 0.051 0.000 1.149 315 T CB -0.448 68.498 68.868 0.130 0.000 0.864 315 T HN 0.353 nan 8.240 nan 0.000 0.419 316 L N 0.993 122.244 121.223 0.048 0.000 2.043 316 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 316 L C 2.813 179.709 176.870 0.044 0.000 1.075 316 L CA 1.587 56.454 54.840 0.045 0.000 0.752 316 L CB -0.648 41.434 42.059 0.039 0.000 0.891 316 L HN 0.361 nan 8.230 nan 0.000 0.432 317 Q N -0.572 119.250 119.800 0.038 0.000 2.369 317 Q HA -0.038 4.302 4.340 -0.000 0.000 0.206 317 Q C 0.541 176.568 176.000 0.045 0.000 0.963 317 Q CA 0.577 56.402 55.803 0.038 0.000 0.894 317 Q CB 0.098 28.855 28.738 0.032 0.000 0.965 317 Q HN 0.497 nan 8.270 nan 0.000 0.475 318 N N 1.017 119.748 118.700 0.052 0.000 2.538 318 N HA 0.178 4.918 4.740 -0.000 0.000 0.291 318 N C -0.932 174.628 175.510 0.084 0.000 1.323 318 N CA 0.064 53.149 53.050 0.059 0.000 0.934 318 N CB 0.469 38.985 38.487 0.048 0.000 1.255 318 N HN 0.175 nan 8.380 nan 0.000 0.509 319 N N 0.380 119.138 118.700 0.096 0.000 2.312 319 N HA 0.387 5.127 4.740 -0.000 0.000 0.296 319 N C -0.313 175.272 175.510 0.126 0.000 1.193 319 N CA -0.550 52.585 53.050 0.141 0.000 0.773 319 N CB 2.396 40.991 38.487 0.180 0.000 1.435 319 N HN -0.031 nan 8.380 nan 0.000 0.484 320 L N 2.655 123.962 121.223 0.140 0.000 2.485 320 L HA 0.075 4.415 4.340 -0.000 0.000 0.275 320 L C -0.631 176.300 176.870 0.103 0.000 1.207 320 L CA -0.900 53.998 54.840 0.097 0.000 0.855 320 L CB 0.316 42.417 42.059 0.070 0.000 1.114 320 L HN 0.459 nan 8.230 nan 0.000 0.485 321 P HA -0.077 nan 4.420 nan 0.000 0.214 321 P C 0.594 177.935 177.300 0.068 0.000 1.162 321 P CA 0.861 63.999 63.100 0.063 0.000 0.874 321 P CB 0.150 31.875 31.700 0.042 0.000 0.784 322 G N 0.591 109.422 108.800 0.051 0.000 2.696 322 G HA2 0.369 4.329 3.960 -0.000 0.000 0.329 322 G HA3 0.369 4.329 3.960 -0.000 0.000 0.329 322 G C -0.887 174.043 174.900 0.049 0.000 0.973 322 G CA 0.182 45.310 45.100 0.046 0.000 1.257 322 G HN 0.098 nan 8.290 nan 0.000 0.456 323 E N 1.246 121.501 120.200 0.092 0.000 2.354 323 E HA 0.400 4.750 4.350 -0.000 0.000 0.283 323 E C 0.039 176.744 176.600 0.175 0.000 0.938 323 E CA -0.642 55.803 56.400 0.076 0.000 0.777 323 E CB 1.514 31.250 29.700 0.060 0.000 1.222 323 E HN 0.209 nan 8.360 nan 0.000 0.423 324 K N 2.451 122.882 120.400 0.051 0.000 2.438 324 K HA 0.333 4.653 4.320 -0.000 0.000 0.206 324 K C 0.919 177.523 176.600 0.007 0.000 1.081 324 K CA -0.166 56.228 56.287 0.179 0.000 1.053 324 K CB 0.943 33.512 32.500 0.115 0.000 0.908 324 K HN 0.212 nan 8.250 nan 0.000 0.556 325 R N -0.603 119.605 120.500 -0.485 0.000 2.977 325 R HA 0.180 4.520 4.340 -0.000 0.000 0.161 325 R C -0.052 175.599 176.300 -1.082 0.000 0.805 325 R CA 0.023 55.780 56.100 -0.571 0.000 1.044 325 R CB -0.322 29.846 30.300 -0.220 0.000 1.433 325 R HN -0.044 nan 8.270 nan 0.000 0.570 326 F N 2.769 122.122 119.950 -0.995 0.000 2.490 326 F HA 0.253 4.780 4.527 -0.000 0.000 0.357 326 F C -0.553 174.723 175.800 -0.872 0.000 1.166 326 F CA -0.088 57.456 58.000 -0.760 0.000 1.116 326 F CB -0.052 38.713 39.000 -0.392 0.000 1.171 326 F HN -0.178 nan 8.300 nan 0.000 0.576 327 F N 3.854 123.460 119.950 -0.573 0.000 2.618 327 F HA 0.560 5.087 4.527 -0.000 0.000 0.332 327 F C -0.306 175.348 175.800 -0.244 0.000 1.061 327 F CA -1.391 56.383 58.000 -0.377 0.000 0.974 327 F CB 1.545 40.284 39.000 -0.436 0.000 1.310 327 F HN 0.099 nan 8.300 nan 0.000 0.491 328 K N 0.692 121.217 120.400 0.208 0.000 2.422 328 K HA 0.798 5.118 4.320 -0.000 0.000 0.251 328 K C -2.322 174.400 176.600 0.203 0.000 0.933 328 K CA -0.558 55.831 56.287 0.170 0.000 0.798 328 K CB 2.277 34.846 32.500 0.114 0.000 1.238 328 K HN 0.501 nan 8.250 nan 0.000 0.428 329 V N 4.030 124.054 119.914 0.183 0.000 2.488 329 V HA 0.267 4.387 4.120 -0.000 0.000 0.293 329 V C -0.657 175.506 176.094 0.116 0.000 1.027 329 V CA -0.924 61.488 62.300 0.187 0.000 0.862 329 V CB 1.706 33.611 31.823 0.136 0.000 1.008 329 V HN 0.578 nan 8.190 nan 0.000 0.428 330 V N 3.567 123.535 119.914 0.090 0.000 2.567 330 V HA 0.799 4.919 4.120 -0.000 0.000 0.289 330 V C 0.268 176.335 176.094 -0.045 0.000 1.049 330 V CA -0.018 62.248 62.300 -0.058 0.000 0.969 330 V CB 1.830 33.570 31.823 -0.138 0.000 0.995 330 V HN 0.911 nan 8.190 nan 0.000 0.471 331 S N 3.036 118.630 115.700 -0.178 0.000 2.535 331 S HA 0.611 5.081 4.470 -0.000 0.000 0.272 331 S C -1.733 172.728 174.600 -0.233 0.000 1.149 331 S CA -0.681 57.468 58.200 -0.086 0.000 0.888 331 S CB 0.855 64.112 63.200 0.095 0.000 1.110 331 S HN 0.523 nan 8.310 nan 0.000 0.463 332 W N 2.962 124.158 121.300 -0.173 0.000 2.485 332 W HA 0.774 5.434 4.660 0.000 0.000 0.364 332 W C -0.569 175.923 176.519 -0.045 0.000 1.171 332 W CA -0.311 56.818 57.345 -0.360 0.000 1.304 332 W CB 0.661 29.356 29.460 -1.276 0.000 1.335 332 W HN 0.713 nan 8.180 nan 0.000 0.643 333 Y N -1.335 118.969 120.300 0.007 0.000 2.465 333 Y HA 0.250 4.800 4.550 -0.000 0.000 0.323 333 Y C -1.372 174.579 175.900 0.084 0.000 1.191 333 Y CA -1.858 56.275 58.100 0.055 0.000 1.082 333 Y CB 0.508 39.001 38.460 0.055 0.000 1.334 333 Y HN 0.333 nan 8.280 nan 0.000 0.449 334 D N 3.653 124.200 120.400 0.245 0.000 2.441 334 D HA 0.089 4.729 4.640 -0.000 0.000 0.221 334 D C 0.691 177.165 176.300 0.289 0.000 1.156 334 D CA -0.053 54.064 54.000 0.195 0.000 0.896 334 D CB 0.510 41.469 40.800 0.265 0.000 1.028 334 D HN 0.802 nan 8.370 nan 0.000 0.509 335 N N 3.309 122.115 118.700 0.176 0.000 2.334 335 N HA -0.217 4.523 4.740 -0.000 0.000 0.187 335 N C 0.666 176.344 175.510 0.280 0.000 1.016 335 N CA 1.068 54.281 53.050 0.273 0.000 0.879 335 N CB 0.083 38.630 38.487 0.100 0.000 0.965 335 N HN 0.578 nan 8.380 nan 0.000 0.438 336 E N -0.786 119.598 120.200 0.307 0.000 2.201 336 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 336 E C 1.500 178.327 176.600 0.379 0.000 0.957 336 E CA -0.107 56.496 56.400 0.338 0.000 0.858 336 E CB -0.054 29.882 29.700 0.394 0.000 0.816 336 E HN 0.398 nan 8.360 nan 0.000 0.475 337 W N 1.648 123.042 121.300 0.157 0.000 2.484 337 W HA -0.022 4.638 4.660 -0.000 0.000 0.320 337 W C 2.390 179.023 176.519 0.190 0.000 1.159 337 W CA 1.450 58.855 57.345 0.100 0.000 1.352 337 W CB -0.219 29.242 29.460 0.002 0.000 1.185 337 W HN 0.040 nan 8.180 nan 0.000 0.470 338 A N 0.118 123.147 122.820 0.348 0.000 1.884 338 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 338 A C 1.832 179.514 177.584 0.163 0.000 1.197 338 A CA 2.211 54.360 52.037 0.186 0.000 0.637 338 A CB -1.918 17.224 19.000 0.237 0.000 0.827 338 A HN 0.590 nan 8.150 nan 0.000 0.450 339 Y N 0.919 121.289 120.300 0.117 0.000 2.114 339 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 339 Y C 2.870 178.786 175.900 0.027 0.000 1.165 339 Y CA 1.954 60.097 58.100 0.071 0.000 1.148 339 Y CB -0.503 38.018 38.460 0.101 0.000 0.972 339 Y HN 0.295 nan 8.280 nan 0.000 0.504 340 S N -0.745 115.018 115.700 0.104 0.000 2.370 340 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 340 S C 1.793 176.256 174.600 -0.228 0.000 1.033 340 S CA 1.387 59.545 58.200 -0.071 0.000 1.011 340 S CB -0.505 62.646 63.200 -0.082 0.000 0.852 340 S HN 0.635 nan 8.310 nan 0.000 0.457 341 H N 0.269 119.157 119.070 -0.303 0.000 2.423 341 H HA 0.076 4.632 4.556 -0.000 0.000 0.297 341 H C 2.192 177.375 175.328 -0.241 0.000 1.075 341 H CA 0.817 56.686 56.048 -0.299 0.000 1.342 341 H CB 0.145 29.724 29.762 -0.306 0.000 1.395 341 H HN 0.157 nan 8.280 nan 0.000 0.530 342 R N 0.563 120.974 120.500 -0.148 0.000 2.090 342 R HA -0.056 4.284 4.340 -0.000 0.000 0.228 342 R C 2.448 178.577 176.300 -0.284 0.000 1.110 342 R CA 0.334 56.305 56.100 -0.215 0.000 0.973 342 R CB -0.856 29.291 30.300 -0.256 0.000 0.869 342 R HN 0.160 nan 8.270 nan 0.000 0.440 343 V N 0.727 120.422 119.914 -0.364 0.000 2.287 343 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 343 V C 2.527 178.488 176.094 -0.222 0.000 1.053 343 V CA 1.672 63.787 62.300 -0.307 0.000 1.027 343 V CB -0.411 31.247 31.823 -0.274 0.000 0.646 343 V HN 0.024 nan 8.190 nan 0.000 0.447 344 V N 0.097 119.876 119.914 -0.225 0.000 2.407 344 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 344 V C 2.266 178.254 176.094 -0.177 0.000 1.055 344 V CA 2.184 64.361 62.300 -0.205 0.000 1.049 344 V CB -0.716 30.959 31.823 -0.246 0.000 0.662 344 V HN 0.598 nan 8.190 nan 0.000 0.455 345 D N -0.179 120.123 120.400 -0.164 0.000 2.097 345 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 345 D C 2.011 178.242 176.300 -0.116 0.000 0.989 345 D CA 1.244 55.169 54.000 -0.126 0.000 0.827 345 D CB -0.354 40.372 40.800 -0.123 0.000 0.966 345 D HN 0.334 nan 8.370 nan 0.000 0.456 346 L N 0.878 122.008 121.223 -0.155 0.000 2.012 346 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 346 L C 2.332 179.123 176.870 -0.131 0.000 1.073 346 L CA 1.366 56.120 54.840 -0.144 0.000 0.748 346 L CB -0.549 41.406 42.059 -0.175 0.000 0.891 346 L HN -0.121 nan 8.230 nan 0.000 0.431 347 V N -0.009 119.803 119.914 -0.171 0.000 2.220 347 V HA -0.358 3.762 4.120 -0.000 0.000 0.246 347 V C 2.679 178.597 176.094 -0.292 0.000 1.049 347 V CA 2.402 64.558 62.300 -0.240 0.000 1.003 347 V CB -0.694 30.986 31.823 -0.238 0.000 0.634 347 V HN 0.469 nan 8.190 nan 0.000 0.444 348 R N -1.158 119.211 120.500 -0.219 0.000 2.117 348 R HA -0.246 4.094 4.340 -0.000 0.000 0.243 348 R C 2.307 178.530 176.300 -0.128 0.000 1.143 348 R CA 2.304 58.291 56.100 -0.187 0.000 0.968 348 R CB -0.610 29.613 30.300 -0.129 0.000 0.863 348 R HN 0.698 nan 8.270 nan 0.000 0.444 349 Y N 0.801 120.983 120.300 -0.197 0.000 2.220 349 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 349 Y C 2.184 177.975 175.900 -0.180 0.000 1.129 349 Y CA 1.425 59.432 58.100 -0.154 0.000 1.161 349 Y CB -0.056 38.316 38.460 -0.146 0.000 0.997 349 Y HN -0.085 nan 8.280 nan 0.000 0.522 350 M N -0.256 119.213 119.600 -0.217 0.000 2.117 350 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 350 M C 2.415 178.594 176.300 -0.202 0.000 1.065 350 M CA 1.673 56.731 55.300 -0.403 0.000 1.114 350 M CB -0.449 31.895 32.600 -0.427 0.000 1.361 350 M HN 0.453 nan 8.290 nan 0.000 0.408 351 A N 0.134 122.786 122.820 -0.279 0.000 2.019 351 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 351 A C 2.283 179.792 177.584 -0.124 0.000 1.164 351 A CA 1.731 53.629 52.037 -0.232 0.000 0.644 351 A CB -0.697 18.049 19.000 -0.425 0.000 0.805 351 A HN 0.511 nan 8.150 nan 0.000 0.449 352 A N -0.113 122.598 122.820 -0.182 0.000 1.872 352 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 352 A C 2.057 179.559 177.584 -0.136 0.000 1.187 352 A CA 1.426 53.367 52.037 -0.160 0.000 0.614 352 A CB -0.284 18.593 19.000 -0.204 0.000 0.826 352 A HN 0.337 nan 8.150 nan 0.000 0.442 353 K N 0.080 120.371 120.400 -0.182 0.000 2.211 353 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 353 K C 0.882 177.501 176.600 0.031 0.000 1.050 353 K CA 1.256 57.502 56.287 -0.069 0.000 0.945 353 K CB -0.313 32.195 32.500 0.014 0.000 0.732 353 K HN 0.403 nan 8.250 nan 0.000 0.451 354 D N 0.607 121.055 120.400 0.080 0.000 2.277 354 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 354 D C 1.605 177.939 176.300 0.056 0.000 0.962 354 D CA 0.614 54.678 54.000 0.106 0.000 0.865 354 D CB 0.132 41.059 40.800 0.212 0.000 0.939 354 D HN 0.140 nan 8.370 nan 0.000 0.510 355 A N 0.509 123.344 122.820 0.025 0.000 2.021 355 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 355 A C 2.176 179.759 177.584 -0.002 0.000 1.163 355 A CA 1.279 53.322 52.037 0.010 0.000 0.676 355 A CB -0.253 18.741 19.000 -0.009 0.000 0.818 355 A HN 0.190 nan 8.150 nan 0.000 0.453 356 A N -0.498 122.316 122.820 -0.011 0.000 1.840 356 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 356 A C 2.235 179.813 177.584 -0.010 0.000 1.198 356 A CA 1.968 53.996 52.037 -0.015 0.000 0.608 356 A CB -0.651 18.335 19.000 -0.024 0.000 0.839 356 A HN 0.433 nan 8.150 nan 0.000 0.443 357 S N -1.662 114.031 115.700 -0.011 0.000 3.171 357 S HA 0.474 4.944 4.470 -0.000 0.000 0.170 357 S C 0.632 175.233 174.600 0.001 0.000 0.773 357 S CA 0.234 58.426 58.200 -0.013 0.000 1.114 357 S CB 0.001 63.180 63.200 -0.035 0.000 0.657 357 S HN 0.954 nan 8.310 nan 0.000 0.624 358 S N 0.000 115.700 115.700 0.000 0.000 2.498 358 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 358 S CA 0.000 58.213 58.200 0.021 0.000 1.107 358 S CB 0.000 63.216 63.200 0.027 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517