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 3dda_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPFVNKQFNY KDPVNGVDIA YIKIPNAGQM QPVKAFKIHN KIWVIPERDT DATA SEQUENCE FTNPEEGDLN PPPEAKQVPV SYYDSTYLST DNEKDNYLKG VTKLFERIYS DATA SEQUENCE TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DGSYRSEELN DATA SEQUENCE LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DFTFGFEESL DATA SEQUENCE EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN RVFKVNTNAY DATA SEQUENCE YEMSGLEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF KDIASTLNKA DATA SEQUENCE KSIVGTTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK LYKMLTEIYT DATA SEQUENCE EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF NLRNTNLAAN DATA SEQUENCE FNGQNTEINN MNFTKLKNFT GLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.458 176.300 0.264 0.000 1.140 1 M CA 0.000 55.401 55.300 0.169 0.000 0.988 1 M CB 0.000 32.684 32.600 0.139 0.000 1.302 2 P HA 0.170 nan 4.420 nan 0.000 0.272 2 P C 0.471 177.861 177.300 0.150 0.000 1.230 2 P CA -0.121 63.112 63.100 0.221 0.000 0.788 2 P CB 0.319 32.093 31.700 0.124 0.000 0.949 3 F N 1.493 121.384 119.950 -0.099 0.000 2.186 3 F HA -0.042 4.487 4.527 0.003 0.000 0.299 3 F C 0.743 176.480 175.800 -0.105 0.000 1.090 3 F CA 0.961 58.715 58.000 -0.409 0.000 1.307 3 F CB 0.251 38.874 39.000 -0.629 0.000 1.019 3 F HN -0.049 nan 8.300 nan 0.000 0.489 4 V N 2.192 122.093 119.914 -0.021 0.000 2.313 4 V HA 0.167 4.288 4.120 0.003 0.000 0.278 4 V C 0.475 176.492 176.094 -0.130 0.000 1.017 4 V CA -0.644 61.591 62.300 -0.108 0.000 0.823 4 V CB 0.874 32.677 31.823 -0.034 0.000 1.010 4 V HN 0.165 nan 8.190 nan 0.000 0.443 5 N N 3.691 122.278 118.700 -0.190 0.000 2.515 5 N HA 0.074 4.815 4.740 0.003 0.000 0.191 5 N C 0.065 175.426 175.510 -0.249 0.000 1.182 5 N CA 0.366 53.309 53.050 -0.179 0.000 0.879 5 N CB 0.339 38.723 38.487 -0.172 0.000 0.984 5 N HN 0.626 nan 8.380 nan 0.000 0.453 6 K N 0.590 120.760 120.400 -0.383 0.000 2.565 6 K HA 0.238 4.560 4.320 0.003 0.000 0.249 6 K C -0.761 175.476 176.600 -0.604 0.000 0.958 6 K CA -0.569 55.372 56.287 -0.577 0.000 0.806 6 K CB 1.776 33.702 32.500 -0.957 0.000 1.194 6 K HN -0.197 nan 8.250 nan 0.000 0.434 7 Q N 3.139 122.735 119.800 -0.341 0.000 3.026 7 Q HA 0.141 4.483 4.340 0.003 0.000 0.258 7 Q C -0.409 175.518 176.000 -0.121 0.000 1.388 7 Q CA 0.068 55.764 55.803 -0.179 0.000 1.000 7 Q CB -0.508 28.180 28.738 -0.085 0.000 1.634 7 Q HN 0.371 nan 8.270 nan 0.000 0.571 8 F N 1.157 121.083 119.950 -0.041 0.000 2.628 8 F HA -0.094 4.434 4.527 0.003 0.000 0.362 8 F C 0.873 176.625 175.800 -0.080 0.000 1.148 8 F CA 0.424 58.396 58.000 -0.047 0.000 1.352 8 F CB 0.288 39.229 39.000 -0.098 0.000 1.081 8 F HN 0.249 nan 8.300 nan 0.000 0.605 9 N N 1.125 119.947 118.700 0.203 0.000 2.284 9 N HA 0.172 4.914 4.740 0.003 0.000 0.300 9 N C 0.101 175.675 175.510 0.106 0.000 1.047 9 N CA -0.754 52.364 53.050 0.113 0.000 0.821 9 N CB 1.130 39.685 38.487 0.113 0.000 1.337 9 N HN 0.547 nan 8.380 nan 0.000 0.482 10 Y N 2.015 122.291 120.300 -0.041 0.000 2.193 10 Y HA -0.151 4.400 4.550 0.002 0.000 0.285 10 Y C 1.140 177.171 175.900 0.219 0.000 1.166 10 Y CA 1.780 59.902 58.100 0.037 0.000 1.181 10 Y CB 0.210 38.684 38.460 0.024 0.000 0.976 10 Y HN 0.454 nan 8.280 nan 0.000 0.520 11 K N 0.418 120.878 120.400 0.099 0.000 2.487 11 K HA -0.014 4.308 4.320 0.003 0.000 0.192 11 K C -0.246 176.372 176.600 0.029 0.000 1.027 11 K CA 0.077 56.383 56.287 0.033 0.000 1.054 11 K CB -0.074 32.484 32.500 0.097 0.000 0.824 11 K HN 0.222 nan 8.250 nan 0.000 0.510 12 D N 3.122 123.570 120.400 0.081 0.000 2.455 12 D HA 0.009 4.650 4.640 0.003 0.000 0.241 12 D C -2.177 174.133 176.300 0.017 0.000 1.138 12 D CA -1.317 52.737 54.000 0.091 0.000 0.877 12 D CB 0.525 41.443 40.800 0.196 0.000 1.187 12 D HN 0.084 nan 8.370 nan 0.000 0.451 13 P HA -0.038 nan 4.420 nan 0.000 0.268 13 P C -0.034 177.231 177.300 -0.058 0.000 1.205 13 P CA -0.380 62.709 63.100 -0.019 0.000 0.771 13 P CB 0.521 32.223 31.700 0.003 0.000 0.858 14 V N 0.518 120.378 119.914 -0.089 0.000 2.843 14 V HA 0.128 4.250 4.120 0.003 0.000 0.305 14 V C 1.023 177.076 176.094 -0.067 0.000 1.065 14 V CA 0.138 62.358 62.300 -0.134 0.000 1.116 14 V CB -0.196 31.562 31.823 -0.108 0.000 0.968 14 V HN 0.710 nan 8.190 nan 0.000 0.487 15 N N 1.112 119.768 118.700 -0.073 0.000 2.143 15 N HA 0.328 5.069 4.740 0.003 0.000 0.222 15 N C 1.142 176.635 175.510 -0.029 0.000 1.264 15 N CA 0.344 53.372 53.050 -0.036 0.000 0.897 15 N CB 0.864 39.338 38.487 -0.021 0.000 1.092 15 N HN 1.599 nan 8.380 nan 0.000 0.516 16 G N -0.595 108.184 108.800 -0.035 0.000 2.168 16 G HA2 -0.297 3.665 3.960 0.003 0.000 0.263 16 G HA3 -0.297 3.665 3.960 0.003 0.000 0.263 16 G C 0.453 175.369 174.900 0.026 0.000 0.977 16 G CA 0.834 45.929 45.100 -0.009 0.000 0.659 16 G HN 0.279 nan 8.290 nan 0.000 0.533 17 V N 0.316 120.240 119.914 0.017 0.000 3.444 17 V HA 0.213 4.335 4.120 0.003 0.000 0.210 17 V C 1.859 177.956 176.094 0.005 0.000 1.217 17 V CA 1.640 63.961 62.300 0.035 0.000 1.302 17 V CB 0.136 31.959 31.823 -0.001 0.000 1.341 17 V HN 0.383 nan 8.190 nan 0.000 0.522 18 D N -0.388 119.950 120.400 -0.104 0.000 2.398 18 D HA 0.204 4.846 4.640 0.003 0.000 0.210 18 D C 0.262 176.308 176.300 -0.422 0.000 1.094 18 D CA 0.279 54.095 54.000 -0.307 0.000 0.839 18 D CB 0.510 41.223 40.800 -0.145 0.000 0.963 18 D HN 0.433 nan 8.370 nan 0.000 0.506 19 I N 0.909 121.295 120.570 -0.307 0.000 2.476 19 I HA 0.650 4.822 4.170 0.003 0.000 0.281 19 I C -0.806 175.095 176.117 -0.361 0.000 1.040 19 I CA -0.717 60.264 61.300 -0.532 0.000 1.094 19 I CB 1.751 39.500 38.000 -0.418 0.000 1.219 19 I HN 0.039 nan 8.210 nan 0.000 0.450 20 A N 4.685 127.287 122.820 -0.364 0.000 2.610 20 A HA 0.743 5.064 4.320 0.003 0.000 0.291 20 A C -2.009 175.375 177.584 -0.333 0.000 1.086 20 A CA -0.486 51.410 52.037 -0.234 0.000 0.677 20 A CB 1.161 20.152 19.000 -0.015 0.000 1.278 20 A HN 0.440 nan 8.150 nan 0.000 0.414 21 Y N 0.585 120.810 120.300 -0.124 0.000 2.316 21 Y HA 0.577 5.128 4.550 0.003 0.000 0.331 21 Y C 0.697 176.546 175.900 -0.085 0.000 1.083 21 Y CA 0.449 58.486 58.100 -0.104 0.000 1.206 21 Y CB 1.117 39.521 38.460 -0.094 0.000 1.195 21 Y HN 0.693 nan 8.280 nan 0.000 0.497 22 I N -0.378 120.217 120.570 0.042 0.000 3.174 22 I HA 0.726 4.898 4.170 0.003 0.000 0.313 22 I C -1.551 174.560 176.117 -0.010 0.000 1.155 22 I CA -1.347 59.947 61.300 -0.010 0.000 0.977 22 I CB 2.879 40.757 38.000 -0.203 0.000 1.248 22 I HN 0.328 nan 8.210 nan 0.000 0.453 23 K N 3.088 123.470 120.400 -0.031 0.000 2.426 23 K HA 0.629 4.951 4.320 0.003 0.000 0.251 23 K C -1.126 175.398 176.600 -0.128 0.000 0.941 23 K CA -0.755 55.469 56.287 -0.105 0.000 0.808 23 K CB 3.106 35.532 32.500 -0.123 0.000 1.265 23 K HN 0.732 nan 8.250 nan 0.000 0.432 24 I N -0.916 119.578 120.570 -0.126 0.000 2.607 24 I HA 0.493 4.664 4.170 0.003 0.000 0.305 24 I C -2.213 173.792 176.117 -0.186 0.000 0.995 24 I CA -2.626 58.639 61.300 -0.058 0.000 1.148 24 I CB 1.764 39.823 38.000 0.098 0.000 1.323 24 I HN 0.373 nan 8.210 nan 0.000 0.461 25 P HA 0.077 nan 4.420 nan 0.000 0.237 25 P C -0.590 176.112 177.300 -0.997 0.000 1.788 25 P CA -0.098 62.702 63.100 -0.500 0.000 1.061 25 P CB -0.395 31.072 31.700 -0.389 0.000 1.967 26 N N 1.463 119.783 118.700 -0.634 0.000 2.276 26 N HA 0.071 4.813 4.740 0.003 0.000 0.212 26 N C 0.834 176.201 175.510 -0.239 0.000 1.127 26 N CA -0.118 52.637 53.050 -0.492 0.000 0.834 26 N CB -0.382 38.100 38.487 -0.007 0.000 1.014 26 N HN 0.188 nan 8.380 nan 0.000 0.491 27 A N -1.889 120.774 122.820 -0.263 0.000 2.816 27 A HA -0.042 4.279 4.320 0.003 0.000 0.270 27 A C 0.714 178.245 177.584 -0.088 0.000 1.413 27 A CA 1.158 53.104 52.037 -0.151 0.000 0.866 27 A CB -1.839 17.093 19.000 -0.113 0.000 1.032 27 A HN 0.842 nan 8.150 nan 0.000 0.642 28 G N -2.217 106.536 108.800 -0.079 0.000 2.921 28 G HA2 0.603 4.565 3.960 0.003 0.000 0.291 28 G HA3 0.603 4.565 3.960 0.003 0.000 0.291 28 G C -1.003 173.878 174.900 -0.033 0.000 1.370 28 G CA -0.363 44.716 45.100 -0.035 0.000 0.847 28 G HN 0.331 nan 8.290 nan 0.000 0.532 29 Q N -0.124 119.674 119.800 -0.004 0.000 2.235 29 Q HA 0.675 5.016 4.340 0.003 0.000 0.256 29 Q C 0.026 176.056 176.000 0.050 0.000 0.951 29 Q CA -0.358 55.446 55.803 0.001 0.000 0.890 29 Q CB 1.924 30.663 28.738 0.002 0.000 1.279 29 Q HN 0.811 nan 8.270 nan 0.000 0.444 30 M N -0.733 118.894 119.600 0.046 0.000 2.562 30 M HA 0.407 4.889 4.480 0.003 0.000 0.281 30 M C -1.282 175.055 176.300 0.061 0.000 1.195 30 M CA -1.001 54.364 55.300 0.108 0.000 0.888 30 M CB 1.896 34.578 32.600 0.138 0.000 1.731 30 M HN 0.110 nan 8.290 nan 0.000 0.493 31 Q N 1.564 121.423 119.800 0.099 0.000 2.299 31 Q HA 0.527 4.869 4.340 0.003 0.000 0.246 31 Q C -2.465 173.559 176.000 0.039 0.000 0.935 31 Q CA -1.299 54.542 55.803 0.064 0.000 0.887 31 Q CB 0.820 29.606 28.738 0.081 0.000 1.223 31 Q HN 0.467 nan 8.270 nan 0.000 0.439 32 P HA -0.021 nan 4.420 nan 0.000 0.266 32 P C -0.758 176.645 177.300 0.172 0.000 1.195 32 P CA -0.020 63.134 63.100 0.090 0.000 0.768 32 P CB 0.515 32.280 31.700 0.109 0.000 0.838 33 V N -0.089 119.898 119.914 0.123 0.000 2.715 33 V HA 0.505 4.627 4.120 0.003 0.000 0.310 33 V C -0.108 176.013 176.094 0.046 0.000 1.054 33 V CA -1.261 61.120 62.300 0.134 0.000 0.928 33 V CB 1.857 33.649 31.823 -0.053 0.000 1.007 33 V HN 0.304 nan 8.190 nan 0.000 0.437 34 K N 2.459 122.806 120.400 -0.088 0.000 2.339 34 K HA 0.675 4.997 4.320 0.003 0.000 0.286 34 K C -0.122 176.344 176.600 -0.224 0.000 1.050 34 K CA 0.316 56.286 56.287 -0.529 0.000 0.956 34 K CB 0.740 32.866 32.500 -0.624 0.000 0.990 34 K HN 1.177 nan 8.250 nan 0.000 0.475 35 A N 4.206 126.814 122.820 -0.353 0.000 2.423 35 A HA 0.754 5.076 4.320 0.003 0.000 0.304 35 A C -1.524 175.837 177.584 -0.372 0.000 1.104 35 A CA -0.786 51.224 52.037 -0.045 0.000 0.757 35 A CB 0.759 19.864 19.000 0.175 0.000 1.313 35 A HN 0.633 nan 8.150 nan 0.000 0.423 36 F N 0.478 120.449 119.950 0.036 0.000 2.518 36 F HA 0.457 4.986 4.527 0.002 0.000 0.323 36 F C 0.309 175.793 175.800 -0.527 0.000 1.129 36 F CA -0.472 57.270 58.000 -0.430 0.000 0.920 36 F CB 2.355 40.984 39.000 -0.619 0.000 1.160 36 F HN 0.542 nan 8.300 nan 0.000 0.440 37 K N 4.977 124.825 120.400 -0.920 0.000 2.263 37 K HA 0.334 4.656 4.320 0.003 0.000 0.282 37 K C 0.868 177.237 176.600 -0.385 0.000 1.089 37 K CA -0.216 55.348 56.287 -1.205 0.000 0.907 37 K CB 0.405 31.852 32.500 -1.755 0.000 1.148 37 K HN 0.875 nan 8.250 nan 0.000 0.470 38 I N 0.135 120.578 120.570 -0.211 0.000 3.226 38 I HA 0.181 4.353 4.170 0.003 0.000 0.277 38 I C 0.187 176.196 176.117 -0.180 0.000 1.243 38 I CA 0.055 61.340 61.300 -0.025 0.000 1.459 38 I CB -0.066 37.895 38.000 -0.066 0.000 1.093 38 I HN 0.559 nan 8.210 nan 0.000 0.453 39 H N 0.412 119.241 119.070 -0.400 0.000 2.987 39 H HA 0.325 4.883 4.556 0.003 0.000 0.316 39 H C -0.787 174.334 175.328 -0.346 0.000 1.380 39 H CA -0.835 54.911 56.048 -0.503 0.000 1.160 39 H CB 0.953 30.193 29.762 -0.869 0.000 1.865 39 H HN 0.085 nan 8.280 nan 0.000 0.521 40 N N 2.660 121.053 118.700 -0.512 0.000 2.359 40 N HA -0.002 4.740 4.740 0.003 0.000 0.261 40 N C -0.266 175.266 175.510 0.036 0.000 1.267 40 N CA 1.015 53.943 53.050 -0.204 0.000 0.864 40 N CB 0.258 38.609 38.487 -0.228 0.000 1.063 40 N HN 0.648 nan 8.380 nan 0.000 0.474 41 K N 0.951 121.396 120.400 0.076 0.000 3.547 41 K HA -0.191 4.131 4.320 0.003 0.000 0.309 41 K C -0.633 176.093 176.600 0.209 0.000 1.324 41 K CA 0.942 57.331 56.287 0.171 0.000 0.988 41 K CB -2.141 30.450 32.500 0.152 0.000 1.261 41 K HN 0.634 nan 8.250 nan 0.000 0.444 42 I N 0.093 120.742 120.570 0.130 0.000 2.447 42 I HA 0.373 4.545 4.170 0.003 0.000 0.287 42 I C -0.384 175.753 176.117 0.034 0.000 1.023 42 I CA -0.746 60.624 61.300 0.117 0.000 1.083 42 I CB 1.145 39.159 38.000 0.023 0.000 1.245 42 I HN -0.089 nan 8.210 nan 0.000 0.434 43 W N 4.994 126.289 121.300 -0.009 0.000 2.799 43 W HA 0.726 5.388 4.660 0.003 0.000 0.349 43 W C -0.885 175.674 176.519 0.066 0.000 1.100 43 W CA -0.744 56.609 57.345 0.015 0.000 1.174 43 W CB 1.645 31.108 29.460 0.005 0.000 1.427 43 W HN -0.037 nan 8.180 nan 0.000 0.547 44 V N 3.582 123.723 119.914 0.378 0.000 2.531 44 V HA 0.463 4.585 4.120 0.003 0.000 0.301 44 V C -0.522 175.832 176.094 0.433 0.000 1.034 44 V CA -0.976 61.548 62.300 0.374 0.000 0.865 44 V CB 1.551 33.565 31.823 0.317 0.000 0.995 44 V HN 0.353 nan 8.190 nan 0.000 0.424 45 I N 6.283 127.083 120.570 0.383 0.000 2.405 45 I HA 0.341 4.513 4.170 0.003 0.000 0.280 45 I C -2.407 173.834 176.117 0.207 0.000 1.027 45 I CA -1.807 59.679 61.300 0.310 0.000 1.161 45 I CB 2.351 40.500 38.000 0.247 0.000 1.300 45 I HN 0.430 nan 8.210 nan 0.000 0.463 46 P HA 0.138 nan 4.420 nan 0.000 0.226 46 P C -0.715 176.440 177.300 -0.242 0.000 1.783 46 P CA 0.313 63.286 63.100 -0.212 0.000 0.980 46 P CB 0.039 31.715 31.700 -0.039 0.000 1.967 47 E N 0.836 120.949 120.200 -0.145 0.000 2.367 47 E HA 0.354 4.706 4.350 0.003 0.000 0.273 47 E C -0.038 176.552 176.600 -0.017 0.000 0.903 47 E CA -0.945 55.444 56.400 -0.019 0.000 0.764 47 E CB 1.689 31.537 29.700 0.247 0.000 1.252 47 E HN 0.041 nan 8.360 nan 0.000 0.446 48 R N 1.222 121.704 120.500 -0.030 0.000 2.491 48 R HA 0.082 4.424 4.340 0.003 0.000 0.283 48 R C -0.122 176.180 176.300 0.004 0.000 1.072 48 R CA -0.279 55.815 56.100 -0.010 0.000 1.048 48 R CB 0.056 30.337 30.300 -0.031 0.000 0.983 48 R HN 0.411 nan 8.270 nan 0.000 0.450 49 D N 1.843 122.272 120.400 0.050 0.000 2.416 49 D HA -0.004 4.638 4.640 0.003 0.000 0.240 49 D C 0.353 176.562 176.300 -0.150 0.000 1.250 49 D CA 0.099 54.124 54.000 0.042 0.000 0.967 49 D CB 0.351 41.236 40.800 0.142 0.000 1.059 49 D HN 0.508 nan 8.370 nan 0.000 0.512 50 T N 0.172 114.398 114.554 -0.548 0.000 3.174 50 T HA 0.173 4.525 4.350 0.003 0.000 0.269 50 T C 0.911 175.258 174.700 -0.588 0.000 1.017 50 T CA -0.364 61.411 62.100 -0.541 0.000 0.899 50 T CB -0.423 68.084 68.868 -0.601 0.000 1.077 50 T HN 0.167 nan 8.240 nan 0.000 0.552 51 F N 1.624 121.600 119.950 0.044 0.000 2.514 51 F HA 0.181 4.709 4.527 0.003 0.000 0.281 51 F C 2.751 178.588 175.800 0.062 0.000 1.060 51 F CA 0.558 58.586 58.000 0.048 0.000 1.397 51 F CB -0.784 38.250 39.000 0.057 0.000 1.129 51 F HN 0.239 nan 8.300 nan 0.000 0.620 52 T N -1.876 112.780 114.554 0.170 0.000 2.915 52 T HA -0.098 4.254 4.350 0.003 0.000 0.269 52 T C 0.768 175.521 174.700 0.088 0.000 1.071 52 T CA 1.021 63.140 62.100 0.033 0.000 1.132 52 T CB -0.309 68.391 68.868 -0.281 0.000 0.878 52 T HN 0.063 nan 8.240 nan 0.000 0.479 53 N N 1.325 120.060 118.700 0.058 0.000 2.448 53 N HA 0.355 5.097 4.740 0.003 0.000 0.279 53 N C -2.576 172.958 175.510 0.041 0.000 1.025 53 N CA -2.202 50.879 53.050 0.051 0.000 0.898 53 N CB 2.357 40.857 38.487 0.023 0.000 1.303 53 N HN -0.135 nan 8.380 nan 0.000 0.495 54 P HA -0.066 nan 4.420 nan 0.000 0.216 54 P C 0.212 177.520 177.300 0.012 0.000 1.150 54 P CA 1.304 64.423 63.100 0.031 0.000 0.837 54 P CB 0.414 32.134 31.700 0.033 0.000 0.786 55 E N -0.545 119.664 120.200 0.014 0.000 2.502 55 E HA -0.028 4.324 4.350 0.003 0.000 0.194 55 E C 0.160 176.762 176.600 0.004 0.000 1.062 55 E CA 0.365 56.769 56.400 0.008 0.000 0.867 55 E CB -0.101 29.606 29.700 0.011 0.000 0.888 55 E HN 0.479 nan 8.360 nan 0.000 0.510 56 E N 0.022 120.221 120.200 -0.000 0.000 3.846 56 E HA 0.152 4.503 4.350 0.003 0.000 0.216 56 E C 0.388 176.967 176.600 -0.035 0.000 1.092 56 E CA -0.270 56.127 56.400 -0.003 0.000 1.370 56 E CB 1.206 30.911 29.700 0.009 0.000 1.227 56 E HN 0.139 nan 8.360 nan 0.000 0.442 57 G N 0.847 109.620 108.800 -0.046 0.000 3.277 57 G HA2 -0.027 3.935 3.960 0.003 0.000 0.243 57 G HA3 -0.027 3.935 3.960 0.003 0.000 0.243 57 G C -0.034 174.824 174.900 -0.070 0.000 1.107 57 G CA -0.179 44.867 45.100 -0.090 0.000 0.771 57 G HN 0.103 nan 8.290 nan 0.000 0.544 58 D N 0.399 120.777 120.400 -0.035 0.000 2.414 58 D HA 0.346 4.988 4.640 0.003 0.000 0.232 58 D C 1.372 177.674 176.300 0.002 0.000 1.070 58 D CA -0.542 53.444 54.000 -0.022 0.000 0.839 58 D CB 1.138 41.926 40.800 -0.020 0.000 1.079 58 D HN -0.058 nan 8.370 nan 0.000 0.521 59 L N 2.456 123.682 121.223 0.004 0.000 2.492 59 L HA 0.137 4.479 4.340 0.003 0.000 0.223 59 L C 0.759 177.661 176.870 0.054 0.000 1.132 59 L CA -0.013 54.854 54.840 0.045 0.000 0.850 59 L CB -0.345 41.733 42.059 0.033 0.000 0.966 59 L HN 0.384 nan 8.230 nan 0.000 0.454 60 N N 2.618 121.321 118.700 0.005 0.000 2.447 60 N HA 0.080 4.822 4.740 0.003 0.000 0.263 60 N C -2.172 173.282 175.510 -0.092 0.000 1.226 60 N CA -0.639 52.393 53.050 -0.029 0.000 0.906 60 N CB 0.624 39.088 38.487 -0.039 0.000 1.060 60 N HN 0.031 nan 8.380 nan 0.000 0.468 61 P HA 0.267 nan 4.420 nan 0.000 0.282 61 P C -2.395 174.713 177.300 -0.320 0.000 1.262 61 P CA -0.913 61.950 63.100 -0.394 0.000 0.773 61 P CB 0.328 31.840 31.700 -0.314 0.000 0.879 62 P HA 0.148 nan 4.420 nan 0.000 0.274 62 P C -2.148 175.036 177.300 -0.193 0.000 1.264 62 P CA -1.027 61.934 63.100 -0.231 0.000 0.795 62 P CB -1.285 30.280 31.700 -0.224 0.000 1.064 63 P HA -0.070 nan 4.420 nan 0.000 0.265 63 P C 0.591 177.830 177.300 -0.102 0.000 1.187 63 P CA 0.334 63.375 63.100 -0.098 0.000 0.766 63 P CB 0.650 32.307 31.700 -0.072 0.000 0.820 64 E N 2.874 123.026 120.200 -0.081 0.000 2.219 64 E HA -0.226 4.126 4.350 0.003 0.000 0.198 64 E C 1.519 178.087 176.600 -0.053 0.000 0.998 64 E CA 1.408 57.769 56.400 -0.065 0.000 0.818 64 E CB -0.313 29.361 29.700 -0.044 0.000 0.741 64 E HN 0.545 nan 8.360 nan 0.000 0.477 65 A N 0.865 123.655 122.820 -0.050 0.000 2.238 65 A HA -0.041 4.281 4.320 0.003 0.000 0.208 65 A C 1.528 179.085 177.584 -0.045 0.000 1.177 65 A CA 0.723 52.735 52.037 -0.041 0.000 0.804 65 A CB -0.183 18.796 19.000 -0.035 0.000 0.823 65 A HN 0.247 nan 8.150 nan 0.000 0.482 66 K N -0.139 120.225 120.400 -0.060 0.000 2.676 66 K HA 0.272 4.594 4.320 0.003 0.000 0.205 66 K C -0.417 176.142 176.600 -0.068 0.000 1.084 66 K CA -0.305 55.945 56.287 -0.062 0.000 1.057 66 K CB 0.120 32.578 32.500 -0.071 0.000 0.791 66 K HN 0.381 nan 8.250 nan 0.000 0.484 67 Q N 1.489 121.256 119.800 -0.054 0.000 2.256 67 Q HA 0.245 4.586 4.340 0.003 0.000 0.257 67 Q C 0.160 176.160 176.000 -0.001 0.000 0.936 67 Q CA -0.920 54.869 55.803 -0.023 0.000 0.903 67 Q CB 2.454 31.187 28.738 -0.009 0.000 1.263 67 Q HN 0.293 nan 8.270 nan 0.000 0.440 68 V N 1.170 121.095 119.914 0.020 0.000 3.546 68 V HA 0.234 4.356 4.120 0.003 0.000 0.296 68 V C -1.588 174.478 176.094 -0.046 0.000 1.082 68 V CA -0.827 61.463 62.300 -0.017 0.000 1.086 68 V CB 0.146 31.958 31.823 -0.019 0.000 1.174 68 V HN 0.770 nan 8.190 nan 0.000 0.464 69 P HA 0.008 nan 4.420 nan 0.000 0.212 69 P C 0.512 177.664 177.300 -0.246 0.000 1.180 69 P CA 1.020 63.979 63.100 -0.234 0.000 0.902 69 P CB -0.076 31.370 31.700 -0.423 0.000 0.778 70 V N 1.738 121.418 119.914 -0.390 0.000 2.304 70 V HA 0.369 4.490 4.120 0.003 0.000 0.262 70 V C 0.310 176.180 176.094 -0.374 0.000 1.061 70 V CA 0.064 61.947 62.300 -0.695 0.000 0.872 70 V CB -0.217 31.138 31.823 -0.780 0.000 1.077 70 V HN 0.463 nan 8.190 nan 0.000 0.480 71 S N 4.223 119.845 115.700 -0.131 0.000 2.578 71 S HA 0.706 5.178 4.470 0.003 0.000 0.272 71 S C -1.583 173.096 174.600 0.132 0.000 1.145 71 S CA -0.833 57.333 58.200 -0.057 0.000 0.835 71 S CB 1.920 65.121 63.200 0.002 0.000 1.104 71 S HN 0.588 nan 8.310 nan 0.000 0.458 72 Y N 0.929 121.079 120.300 -0.249 0.000 2.401 72 Y HA 0.665 5.217 4.550 0.003 0.000 0.330 72 Y C -2.275 173.385 175.900 -0.400 0.000 1.071 72 Y CA -0.831 57.163 58.100 -0.177 0.000 1.049 72 Y CB 1.225 39.596 38.460 -0.148 0.000 1.239 72 Y HN 0.837 nan 8.280 nan 0.000 0.437 73 Y N 3.875 123.745 120.300 -0.717 0.000 2.468 73 Y HA 0.549 5.101 4.550 0.003 0.000 0.342 73 Y C -0.639 174.870 175.900 -0.652 0.000 1.021 73 Y CA -0.832 56.958 58.100 -0.517 0.000 1.079 73 Y CB 2.043 40.346 38.460 -0.261 0.000 1.226 73 Y HN 0.575 nan 8.280 nan 0.000 0.460 74 D N 0.131 120.425 120.400 -0.176 0.000 2.362 74 D HA 0.055 4.697 4.640 0.003 0.000 0.228 74 D C 0.187 176.537 176.300 0.084 0.000 1.326 74 D CA -0.143 53.827 54.000 -0.049 0.000 0.927 74 D CB 0.535 41.346 40.800 0.018 0.000 1.501 74 D HN 0.429 nan 8.370 nan 0.000 0.519 75 S N 1.047 116.788 115.700 0.068 0.000 2.469 75 S HA -0.182 4.290 4.470 0.003 0.000 0.238 75 S C 1.710 176.357 174.600 0.078 0.000 0.998 75 S CA 1.592 59.835 58.200 0.071 0.000 0.957 75 S CB -0.523 62.701 63.200 0.039 0.000 0.764 75 S HN 0.552 nan 8.310 nan 0.000 0.514 76 T N -2.510 112.105 114.554 0.101 0.000 3.081 76 T HA 0.132 4.483 4.350 0.003 0.000 0.255 76 T C 0.436 175.215 174.700 0.132 0.000 1.113 76 T CA -0.473 61.684 62.100 0.095 0.000 1.082 76 T CB -0.724 68.198 68.868 0.090 0.000 0.939 76 T HN 0.428 nan 8.240 nan 0.000 0.506 77 Y N 2.602 122.961 120.300 0.098 0.000 2.620 77 Y HA 0.352 4.904 4.550 0.003 0.000 0.330 77 Y C 0.658 176.614 175.900 0.093 0.000 1.186 77 Y CA -1.719 56.468 58.100 0.145 0.000 1.467 77 Y CB 0.123 38.737 38.460 0.256 0.000 1.262 77 Y HN 0.183 nan 8.280 nan 0.000 0.550 78 L N 4.728 125.502 121.223 -0.748 0.000 3.598 78 L HA -0.276 4.065 4.340 0.003 0.000 0.422 78 L C 0.575 177.247 176.870 -0.330 0.000 1.262 78 L CA 1.572 55.985 54.840 -0.711 0.000 0.889 78 L CB -1.830 39.607 42.059 -1.037 0.000 1.857 78 L HN 0.788 nan 8.230 nan 0.000 0.858 79 S N -3.937 111.655 115.700 -0.180 0.000 2.526 79 S HA 0.351 4.823 4.470 0.003 0.000 0.220 79 S C 0.730 175.291 174.600 -0.065 0.000 1.017 79 S CA 0.320 58.465 58.200 -0.090 0.000 0.930 79 S CB 0.374 63.555 63.200 -0.032 0.000 0.856 79 S HN 0.807 nan 8.310 nan 0.000 0.497 80 T N -0.691 113.813 114.554 -0.083 0.000 2.940 80 T HA 0.497 4.848 4.350 0.003 0.000 0.288 80 T C 0.058 174.697 174.700 -0.101 0.000 1.033 80 T CA -0.550 61.520 62.100 -0.050 0.000 1.033 80 T CB 1.386 70.244 68.868 -0.016 0.000 1.079 80 T HN -0.186 nan 8.240 nan 0.000 0.496 81 D N 0.903 121.284 120.400 -0.032 0.000 2.123 81 D HA -0.125 4.517 4.640 0.003 0.000 0.196 81 D C 1.845 178.112 176.300 -0.055 0.000 0.992 81 D CA 1.298 55.285 54.000 -0.022 0.000 0.833 81 D CB -0.337 40.563 40.800 0.167 0.000 0.954 81 D HN 0.673 nan 8.370 nan 0.000 0.455 82 N N 0.866 119.560 118.700 -0.009 0.000 2.120 82 N HA -0.149 4.593 4.740 0.003 0.000 0.188 82 N C 1.467 176.957 175.510 -0.032 0.000 1.024 82 N CA 1.101 54.151 53.050 0.001 0.000 0.852 82 N CB 0.049 38.546 38.487 0.017 0.000 1.003 82 N HN 0.220 nan 8.380 nan 0.000 0.424 83 E N -0.068 120.096 120.200 -0.061 0.000 2.077 83 E HA -0.139 4.213 4.350 0.003 0.000 0.193 83 E C 1.775 178.315 176.600 -0.101 0.000 0.989 83 E CA 0.968 57.333 56.400 -0.059 0.000 0.800 83 E CB 0.018 29.661 29.700 -0.096 0.000 0.746 83 E HN 0.415 nan 8.360 nan 0.000 0.452 84 K N 0.585 120.824 120.400 -0.267 0.000 2.148 84 K HA -0.154 4.168 4.320 0.003 0.000 0.204 84 K C 1.840 178.310 176.600 -0.216 0.000 1.050 84 K CA 1.338 57.375 56.287 -0.417 0.000 0.942 84 K CB -0.045 31.802 32.500 -1.088 0.000 0.724 84 K HN 0.027 nan 8.250 nan 0.000 0.446 85 D N 1.040 121.366 120.400 -0.125 0.000 2.097 85 D HA -0.156 4.485 4.640 0.003 0.000 0.197 85 D C 1.684 178.000 176.300 0.027 0.000 0.984 85 D CA 1.120 55.140 54.000 0.033 0.000 0.826 85 D CB -0.071 40.778 40.800 0.081 0.000 0.973 85 D HN 0.100 nan 8.370 nan 0.000 0.460 86 N N -1.377 117.337 118.700 0.025 0.000 2.244 86 N HA -0.198 4.543 4.740 0.003 0.000 0.183 86 N C 1.741 177.281 175.510 0.051 0.000 1.016 86 N CA 0.568 53.635 53.050 0.027 0.000 0.866 86 N CB -0.091 38.408 38.487 0.020 0.000 0.980 86 N HN 0.290 nan 8.380 nan 0.000 0.430 87 Y N 1.377 121.656 120.300 -0.035 0.000 2.145 87 Y HA -0.196 4.356 4.550 0.003 0.000 0.286 87 Y C 2.327 178.239 175.900 0.019 0.000 1.145 87 Y CA 1.144 59.246 58.100 0.004 0.000 1.148 87 Y CB -0.458 37.994 38.460 -0.014 0.000 0.981 87 Y HN 0.012 nan 8.280 nan 0.000 0.507 88 L N 1.076 122.406 121.223 0.178 0.000 2.017 88 L HA -0.204 4.137 4.340 0.003 0.000 0.208 88 L C 2.111 178.982 176.870 0.000 0.000 1.073 88 L CA 1.977 56.854 54.840 0.062 0.000 0.745 88 L CB -0.737 41.261 42.059 -0.102 0.000 0.894 88 L HN 0.151 nan 8.230 nan 0.000 0.432 89 K N -0.918 119.480 120.400 -0.004 0.000 2.097 89 K HA -0.042 4.280 4.320 0.003 0.000 0.205 89 K C 1.992 178.577 176.600 -0.024 0.000 1.050 89 K CA 1.022 57.308 56.287 -0.003 0.000 0.938 89 K CB -0.581 31.919 32.500 0.000 0.000 0.718 89 K HN 0.543 nan 8.250 nan 0.000 0.442 90 G N 0.871 109.630 108.800 -0.068 0.000 2.404 90 G HA2 -0.193 3.769 3.960 0.003 0.000 0.215 90 G HA3 -0.193 3.769 3.960 0.003 0.000 0.215 90 G C 1.564 176.414 174.900 -0.084 0.000 1.174 90 G CA 0.503 45.535 45.100 -0.113 0.000 0.780 90 G HN 0.074 nan 8.290 nan 0.000 0.537 91 V N 0.987 120.841 119.914 -0.099 0.000 2.343 91 V HA -0.175 3.947 4.120 0.003 0.000 0.247 91 V C 3.163 179.372 176.094 0.192 0.000 1.051 91 V CA 2.322 64.639 62.300 0.029 0.000 1.036 91 V CB -0.829 30.999 31.823 0.008 0.000 0.654 91 V HN 0.376 nan 8.190 nan 0.000 0.451 92 T N -0.518 114.117 114.554 0.136 0.000 2.746 92 T HA -0.260 4.091 4.350 0.003 0.000 0.267 92 T C 1.968 176.756 174.700 0.148 0.000 1.039 92 T CA 1.907 64.105 62.100 0.163 0.000 1.142 92 T CB -0.212 68.710 68.868 0.090 0.000 0.866 92 T HN 0.453 nan 8.240 nan 0.000 0.444 93 K N 0.659 121.099 120.400 0.068 0.000 2.097 93 K HA -0.011 4.311 4.320 0.003 0.000 0.206 93 K C 2.190 178.810 176.600 0.033 0.000 1.049 93 K CA 1.027 57.339 56.287 0.042 0.000 0.933 93 K CB -0.246 32.264 32.500 0.017 0.000 0.717 93 K HN 0.307 nan 8.250 nan 0.000 0.442 94 L N -0.180 121.041 121.223 -0.003 0.000 2.093 94 L HA -0.125 4.217 4.340 0.003 0.000 0.208 94 L C 2.193 178.977 176.870 -0.144 0.000 1.085 94 L CA 0.954 55.735 54.840 -0.099 0.000 0.755 94 L CB -0.384 41.564 42.059 -0.185 0.000 0.904 94 L HN 0.135 nan 8.230 nan 0.000 0.435 95 F N 0.480 120.366 119.950 -0.107 0.000 2.171 95 F HA -0.183 4.346 4.527 0.003 0.000 0.300 95 F C 2.691 178.427 175.800 -0.107 0.000 1.090 95 F CA 1.181 59.087 58.000 -0.156 0.000 1.293 95 F CB -0.084 38.872 39.000 -0.074 0.000 1.013 95 F HN 0.046 nan 8.300 nan 0.000 0.486 96 E N -0.041 120.258 120.200 0.165 0.000 2.106 96 E HA -0.212 4.139 4.350 0.003 0.000 0.192 96 E C 2.215 178.846 176.600 0.051 0.000 0.984 96 E CA 0.851 57.333 56.400 0.137 0.000 0.806 96 E CB -0.484 29.266 29.700 0.083 0.000 0.750 96 E HN 0.377 nan 8.360 nan 0.000 0.458 97 R N 0.722 121.212 120.500 -0.017 0.000 2.073 97 R HA -0.075 4.267 4.340 0.003 0.000 0.234 97 R C 2.459 178.862 176.300 0.171 0.000 1.134 97 R CA 1.129 57.211 56.100 -0.030 0.000 0.952 97 R CB -0.264 29.971 30.300 -0.109 0.000 0.850 97 R HN 0.100 nan 8.270 nan 0.000 0.433 98 I N -0.417 120.224 120.570 0.117 0.000 2.179 98 I HA -0.280 3.891 4.170 0.003 0.000 0.242 98 I C 2.017 178.204 176.117 0.116 0.000 1.088 98 I CA 1.159 62.565 61.300 0.177 0.000 1.357 98 I CB -0.347 37.574 38.000 -0.133 0.000 1.051 98 I HN 0.248 nan 8.210 nan 0.000 0.409 99 Y N 1.683 121.922 120.300 -0.102 0.000 2.403 99 Y HA -0.237 4.315 4.550 0.003 0.000 0.291 99 Y C 2.771 178.678 175.900 0.012 0.000 1.143 99 Y CA 1.195 59.231 58.100 -0.106 0.000 1.257 99 Y CB -0.320 38.063 38.460 -0.128 0.000 0.984 99 Y HN 0.251 nan 8.280 nan 0.000 0.550 100 S N -1.251 114.492 115.700 0.072 0.000 2.515 100 S HA -0.041 4.430 4.470 0.003 0.000 0.231 100 S C 0.956 175.588 174.600 0.052 0.000 0.987 100 S CA 0.394 58.634 58.200 0.066 0.000 0.936 100 S CB -1.220 62.046 63.200 0.110 0.000 0.766 100 S HN 0.444 nan 8.310 nan 0.000 0.528 101 T N -1.196 113.369 114.554 0.018 0.000 2.929 101 T HA 0.426 4.777 4.350 0.003 0.000 0.284 101 T C 0.222 174.831 174.700 -0.153 0.000 1.014 101 T CA -0.718 61.380 62.100 -0.004 0.000 1.051 101 T CB 1.369 70.191 68.868 -0.078 0.000 1.028 101 T HN -0.111 nan 8.240 nan 0.000 0.485 102 D N 0.425 120.759 120.400 -0.109 0.000 2.117 102 D HA -0.084 4.558 4.640 0.003 0.000 0.197 102 D C 1.916 177.986 176.300 -0.384 0.000 0.987 102 D CA 0.810 54.705 54.000 -0.175 0.000 0.829 102 D CB -0.112 40.681 40.800 -0.011 0.000 0.961 102 D HN 0.431 nan 8.370 nan 0.000 0.460 103 L N 0.950 121.659 121.223 -0.857 0.000 2.046 103 L HA -0.036 4.306 4.340 0.003 0.000 0.208 103 L C 2.223 178.746 176.870 -0.579 0.000 1.077 103 L CA 2.054 56.298 54.840 -0.994 0.000 0.747 103 L CB -0.895 39.990 42.059 -1.957 0.000 0.896 103 L HN 0.036 nan 8.230 nan 0.000 0.432 104 G N -1.028 107.567 108.800 -0.341 0.000 2.402 104 G HA2 -0.296 3.666 3.960 0.003 0.000 0.216 104 G HA3 -0.296 3.666 3.960 0.003 0.000 0.216 104 G C 1.793 176.626 174.900 -0.112 0.000 1.162 104 G CA 0.713 45.805 45.100 -0.014 0.000 0.777 104 G HN 0.427 nan 8.290 nan 0.000 0.539 105 R N -0.306 120.092 120.500 -0.170 0.000 2.081 105 R HA 0.020 4.362 4.340 0.003 0.000 0.235 105 R C 2.549 178.818 176.300 -0.051 0.000 1.131 105 R CA 1.429 57.456 56.100 -0.122 0.000 0.960 105 R CB -0.291 29.824 30.300 -0.309 0.000 0.856 105 R HN 0.376 nan 8.270 nan 0.000 0.436 106 M N 0.346 119.874 119.600 -0.122 0.000 2.086 106 M HA -0.174 4.308 4.480 0.003 0.000 0.261 106 M C 2.258 178.443 176.300 -0.190 0.000 1.067 106 M CA 1.320 56.587 55.300 -0.055 0.000 1.116 106 M CB -0.372 32.248 32.600 0.033 0.000 1.348 106 M HN 0.220 nan 8.290 nan 0.000 0.407 107 L N 0.683 121.571 121.223 -0.559 0.000 2.017 107 L HA -0.155 4.187 4.340 0.003 0.000 0.208 107 L C 2.070 178.742 176.870 -0.330 0.000 1.073 107 L CA 1.887 56.199 54.840 -0.880 0.000 0.745 107 L CB -0.661 40.938 42.059 -0.765 0.000 0.894 107 L HN 0.258 nan 8.230 nan 0.000 0.432 108 L N -1.148 119.963 121.223 -0.185 0.000 2.141 108 L HA -0.185 4.156 4.340 0.003 0.000 0.209 108 L C 2.320 179.232 176.870 0.070 0.000 1.094 108 L CA 1.553 56.344 54.840 -0.081 0.000 0.763 108 L CB -0.913 41.001 42.059 -0.241 0.000 0.908 108 L HN 0.301 nan 8.230 nan 0.000 0.437 109 T N -1.167 113.446 114.554 0.097 0.000 2.777 109 T HA -0.154 4.198 4.350 0.003 0.000 0.266 109 T C 2.153 176.941 174.700 0.147 0.000 1.040 109 T CA 1.638 63.831 62.100 0.154 0.000 1.141 109 T CB -0.077 68.878 68.868 0.145 0.000 0.868 109 T HN 0.257 nan 8.240 nan 0.000 0.444 110 S N 1.025 116.799 115.700 0.124 0.000 2.382 110 S HA 0.004 4.476 4.470 0.003 0.000 0.228 110 S C 2.030 176.809 174.600 0.298 0.000 1.027 110 S CA 0.845 59.170 58.200 0.208 0.000 0.991 110 S CB -0.399 62.919 63.200 0.198 0.000 0.823 110 S HN 0.404 nan 8.310 nan 0.000 0.469 111 I N 0.982 121.666 120.570 0.189 0.000 2.179 111 I HA -0.138 4.034 4.170 0.003 0.000 0.242 111 I C 2.116 178.338 176.117 0.176 0.000 1.088 111 I CA 0.936 62.354 61.300 0.197 0.000 1.357 111 I CB -0.378 37.693 38.000 0.118 0.000 1.051 111 I HN 0.147 nan 8.210 nan 0.000 0.409 112 V N 0.795 120.812 119.914 0.173 0.000 2.490 112 V HA -0.236 3.886 4.120 0.003 0.000 0.250 112 V C 2.364 178.528 176.094 0.116 0.000 1.061 112 V CA 1.730 64.129 62.300 0.165 0.000 1.064 112 V CB -0.778 31.171 31.823 0.210 0.000 0.670 112 V HN 0.387 nan 8.190 nan 0.000 0.461 113 R N 0.396 120.970 120.500 0.122 0.000 2.236 113 R HA 0.051 4.393 4.340 0.003 0.000 0.208 113 R C 1.780 178.066 176.300 -0.023 0.000 1.036 113 R CA 0.738 56.876 56.100 0.063 0.000 1.001 113 R CB -0.311 30.054 30.300 0.109 0.000 0.896 113 R HN 0.519 nan 8.270 nan 0.000 0.464 114 G N 1.678 110.465 108.800 -0.021 0.000 3.392 114 G HA2 0.108 4.070 3.960 0.003 0.000 0.247 114 G HA3 0.108 4.070 3.960 0.003 0.000 0.247 114 G C 0.230 175.010 174.900 -0.200 0.000 1.161 114 G CA -0.386 44.494 45.100 -0.367 0.000 1.739 114 G HN 0.129 nan 8.290 nan 0.000 0.619 115 I N 1.034 121.554 120.570 -0.083 0.000 2.741 115 I HA 0.011 4.183 4.170 0.003 0.000 0.288 115 I C -1.790 174.460 176.117 0.222 0.000 1.192 115 I CA -1.299 60.045 61.300 0.073 0.000 1.426 115 I CB 0.887 38.903 38.000 0.026 0.000 1.367 115 I HN 0.063 nan 8.210 nan 0.000 0.563 116 P HA -0.095 nan 4.420 nan 0.000 0.262 116 P C -0.307 177.241 177.300 0.414 0.000 1.182 116 P CA -0.002 63.267 63.100 0.281 0.000 0.761 116 P CB 0.254 32.097 31.700 0.238 0.000 0.795 117 F N 3.740 123.741 119.950 0.084 0.000 2.595 117 F HA 0.081 4.609 4.527 0.003 0.000 0.359 117 F C -0.046 175.716 175.800 -0.063 0.000 1.147 117 F CA -0.092 57.708 58.000 -0.333 0.000 1.341 117 F CB 0.213 38.782 39.000 -0.719 0.000 1.104 117 F HN 0.347 nan 8.300 nan 0.000 0.603 118 W N 5.737 126.205 121.300 -1.386 0.000 1.864 118 W HA 0.385 5.046 4.660 0.003 0.000 0.425 118 W C 0.750 176.604 176.519 -1.109 0.000 0.791 118 W CA -0.858 55.978 57.345 -0.847 0.000 1.650 118 W CB 0.533 29.716 29.460 -0.461 0.000 1.791 118 W HN 0.661 nan 8.180 nan 0.000 0.266 119 G N 0.285 108.792 108.800 -0.488 0.000 4.222 119 G HA2 0.273 4.234 3.960 0.003 0.000 0.301 119 G HA3 0.273 4.234 3.960 0.003 0.000 0.301 119 G C 1.076 175.988 174.900 0.020 0.000 1.171 119 G CA -0.024 44.995 45.100 -0.135 0.000 0.937 119 G HN 0.496 nan 8.290 nan 0.000 0.557 120 G N -0.062 108.695 108.800 -0.072 0.000 3.042 120 G HA2 0.198 4.160 3.960 0.003 0.000 0.212 120 G HA3 0.198 4.160 3.960 0.003 0.000 0.212 120 G C 0.779 175.685 174.900 0.010 0.000 1.166 120 G CA 0.353 45.438 45.100 -0.025 0.000 0.767 120 G HN 0.476 nan 8.290 nan 0.000 0.546 121 S N -0.477 115.229 115.700 0.010 0.000 2.565 121 S HA 0.337 4.809 4.470 0.003 0.000 0.274 121 S C 1.332 175.968 174.600 0.060 0.000 1.309 121 S CA 0.215 58.434 58.200 0.033 0.000 1.043 121 S CB 1.384 64.608 63.200 0.039 0.000 0.939 121 S HN 0.097 nan 8.310 nan 0.000 0.504 122 T N 4.435 119.023 114.554 0.056 0.000 3.086 122 T HA 0.349 4.701 4.350 0.003 0.000 0.250 122 T C 0.145 174.877 174.700 0.053 0.000 1.074 122 T CA -0.056 62.081 62.100 0.061 0.000 0.988 122 T CB -0.369 68.531 68.868 0.054 0.000 0.988 122 T HN 0.595 nan 8.240 nan 0.000 0.530 123 I N 1.862 122.462 120.570 0.050 0.000 2.382 123 I HA 0.320 4.492 4.170 0.003 0.000 0.286 123 I C 0.448 176.598 176.117 0.055 0.000 1.002 123 I CA -0.821 60.507 61.300 0.047 0.000 1.135 123 I CB 1.860 39.885 38.000 0.040 0.000 1.288 123 I HN -0.022 nan 8.210 nan 0.000 0.448 124 D N 2.818 123.250 120.400 0.055 0.000 2.221 124 D HA -0.157 4.484 4.640 0.003 0.000 0.204 124 D C 1.932 178.269 176.300 0.061 0.000 0.982 124 D CA 1.791 55.828 54.000 0.061 0.000 0.857 124 D CB 0.049 40.880 40.800 0.052 0.000 0.934 124 D HN 0.652 nan 8.370 nan 0.000 0.475 125 T N -1.904 112.682 114.554 0.052 0.000 3.148 125 T HA 0.051 4.403 4.350 0.003 0.000 0.253 125 T C 0.570 175.306 174.700 0.060 0.000 1.134 125 T CA 0.049 62.180 62.100 0.051 0.000 1.051 125 T CB 0.158 69.051 68.868 0.041 0.000 0.959 125 T HN 0.086 nan 8.240 nan 0.000 0.525 126 E N 0.459 120.698 120.200 0.065 0.000 2.248 126 E HA 0.575 4.927 4.350 0.003 0.000 0.267 126 E C -1.718 174.936 176.600 0.089 0.000 0.877 126 E CA -1.070 55.375 56.400 0.076 0.000 0.759 126 E CB 2.286 32.025 29.700 0.065 0.000 1.182 126 E HN 0.048 nan 8.360 nan 0.000 0.418 127 L N 2.955 124.252 121.223 0.124 0.000 2.272 127 L HA 0.408 4.750 4.340 0.003 0.000 0.289 127 L C -0.785 176.251 176.870 0.277 0.000 1.032 127 L CA 0.058 54.995 54.840 0.161 0.000 0.810 127 L CB 0.654 42.810 42.059 0.163 0.000 1.205 127 L HN 0.438 nan 8.230 nan 0.000 0.422 128 K N 3.582 124.080 120.400 0.164 0.000 2.469 128 K HA 0.525 4.847 4.320 0.003 0.000 0.254 128 K C -1.427 174.943 176.600 -0.383 0.000 0.939 128 K CA -0.782 55.485 56.287 -0.033 0.000 0.812 128 K CB 2.368 34.825 32.500 -0.072 0.000 1.301 128 K HN 0.422 nan 8.250 nan 0.000 0.433 129 V N 4.427 123.697 119.914 -1.074 0.000 3.185 129 V HA 0.306 4.428 4.120 0.003 0.000 0.305 129 V C -0.194 175.578 176.094 -0.536 0.000 1.090 129 V CA -0.219 61.295 62.300 -1.311 0.000 1.107 129 V CB 0.778 31.667 31.823 -1.556 0.000 1.061 129 V HN 0.648 nan 8.190 nan 0.000 0.480 130 I N 4.439 124.801 120.570 -0.346 0.000 2.330 130 I HA 0.276 4.448 4.170 0.003 0.000 0.289 130 I C 0.904 176.965 176.117 -0.094 0.000 1.001 130 I CA -0.420 60.805 61.300 -0.124 0.000 1.193 130 I CB 1.462 39.459 38.000 -0.005 0.000 1.345 130 I HN 0.888 nan 8.210 nan 0.000 0.461 131 D N 2.247 122.596 120.400 -0.085 0.000 2.190 131 D HA -0.264 4.378 4.640 0.003 0.000 0.200 131 D C 1.634 177.911 176.300 -0.037 0.000 0.992 131 D CA 1.846 55.799 54.000 -0.078 0.000 0.854 131 D CB -0.330 40.419 40.800 -0.085 0.000 0.936 131 D HN 0.614 nan 8.370 nan 0.000 0.462 132 T N -3.479 111.084 114.554 0.015 0.000 3.163 132 T HA -0.000 4.352 4.350 0.003 0.000 0.260 132 T C 0.947 175.765 174.700 0.197 0.000 1.156 132 T CA 0.047 62.185 62.100 0.064 0.000 1.072 132 T CB -0.275 68.665 68.868 0.121 0.000 0.937 132 T HN 0.044 nan 8.240 nan 0.000 0.528 133 N N 0.572 119.352 118.700 0.134 0.000 2.279 133 N HA 0.271 5.013 4.740 0.003 0.000 0.226 133 N C -0.547 175.026 175.510 0.105 0.000 1.126 133 N CA -0.172 52.973 53.050 0.159 0.000 0.846 133 N CB 0.091 38.662 38.487 0.140 0.000 1.050 133 N HN 0.447 nan 8.380 nan 0.000 0.502 134 C N 0.196 119.538 119.300 0.071 0.000 3.108 134 C HA 0.715 5.177 4.460 0.003 0.000 0.321 134 C C 0.086 175.073 174.990 -0.006 0.000 1.357 134 C CA -1.122 57.905 59.018 0.015 0.000 1.562 134 C CB 1.503 29.228 27.740 -0.024 0.000 2.003 134 C HN 0.302 nan 8.230 nan 0.000 0.460 135 I N -0.304 120.216 120.570 -0.084 0.000 2.934 135 I HA 0.593 4.765 4.170 0.003 0.000 0.306 135 I C -1.152 174.887 176.117 -0.129 0.000 1.110 135 I CA -0.492 60.728 61.300 -0.134 0.000 1.019 135 I CB 1.674 39.496 38.000 -0.297 0.000 1.227 135 I HN 0.451 nan 8.210 nan 0.000 0.434 136 N N 3.335 121.972 118.700 -0.105 0.000 2.437 136 N HA 0.406 5.148 4.740 0.003 0.000 0.259 136 N C -0.901 174.666 175.510 0.095 0.000 0.983 136 N CA -0.329 52.718 53.050 -0.006 0.000 0.937 136 N CB 2.354 40.776 38.487 -0.107 0.000 1.122 136 N HN 0.401 nan 8.380 nan 0.000 0.499 137 V N 3.676 123.632 119.914 0.070 0.000 2.407 137 V HA 0.370 4.492 4.120 0.003 0.000 0.278 137 V C 0.858 176.958 176.094 0.010 0.000 1.037 137 V CA -0.769 61.541 62.300 0.016 0.000 0.900 137 V CB 1.238 33.054 31.823 -0.012 0.000 0.983 137 V HN 0.480 nan 8.190 nan 0.000 0.459 138 I N 5.050 125.566 120.570 -0.091 0.000 2.452 138 I HA 0.162 4.333 4.170 0.003 0.000 0.287 138 I C 0.711 176.743 176.117 -0.140 0.000 1.079 138 I CA 0.127 61.252 61.300 -0.292 0.000 1.387 138 I CB 0.519 38.333 38.000 -0.310 0.000 1.404 138 I HN 0.697 nan 8.210 nan 0.000 0.522 139 Q N 7.590 127.307 119.800 -0.140 0.000 2.318 139 Q HA 0.195 4.537 4.340 0.003 0.000 0.222 139 Q C -1.550 174.407 176.000 -0.073 0.000 1.003 139 Q CA -1.501 54.259 55.803 -0.072 0.000 0.936 139 Q CB 0.382 29.089 28.738 -0.051 0.000 1.204 139 Q HN 0.368 nan 8.270 nan 0.000 0.524 140 P HA -0.190 nan 4.420 nan 0.000 0.218 140 P C 0.261 177.533 177.300 -0.048 0.000 1.146 140 P CA 1.390 64.466 63.100 -0.040 0.000 0.813 140 P CB 0.097 31.781 31.700 -0.027 0.000 0.778 141 D N -2.067 118.302 120.400 -0.052 0.000 2.328 141 D HA 0.068 4.710 4.640 0.003 0.000 0.226 141 D C 1.428 177.685 176.300 -0.072 0.000 1.066 141 D CA 0.600 54.570 54.000 -0.051 0.000 0.861 141 D CB -0.776 40.002 40.800 -0.038 0.000 0.912 141 D HN 0.222 nan 8.370 nan 0.000 0.521 142 G N 0.357 109.092 108.800 -0.108 0.000 2.199 142 G HA2 -0.299 3.663 3.960 0.003 0.000 0.254 142 G HA3 -0.299 3.663 3.960 0.003 0.000 0.254 142 G C 0.442 175.208 174.900 -0.224 0.000 0.982 142 G CA 0.496 45.500 45.100 -0.159 0.000 0.632 142 G HN 0.828 nan 8.290 nan 0.000 0.529 143 S N -0.439 115.166 115.700 -0.159 0.000 2.632 143 S HA 0.720 5.191 4.470 0.003 0.000 0.267 143 S C -0.151 174.337 174.600 -0.187 0.000 1.276 143 S CA -0.640 57.489 58.200 -0.118 0.000 0.998 143 S CB 1.379 64.561 63.200 -0.030 0.000 0.953 143 S HN 0.396 nan 8.310 nan 0.000 0.547 144 Y N 0.882 121.168 120.300 -0.024 0.000 2.334 144 Y HA 0.537 5.089 4.550 0.003 0.000 0.328 144 Y C 0.792 176.675 175.900 -0.028 0.000 1.130 144 Y CA -0.676 57.406 58.100 -0.031 0.000 1.163 144 Y CB 1.456 39.891 38.460 -0.041 0.000 1.207 144 Y HN 0.787 nan 8.280 nan 0.000 0.471 145 R N 0.561 121.143 120.500 0.135 0.000 2.628 145 R HA 0.657 4.998 4.340 0.003 0.000 0.288 145 R C -1.128 175.206 176.300 0.056 0.000 0.980 145 R CA -0.897 55.247 56.100 0.073 0.000 0.891 145 R CB 1.779 32.106 30.300 0.046 0.000 1.188 145 R HN 0.549 nan 8.270 nan 0.000 0.450 146 S N 1.434 117.151 115.700 0.028 0.000 2.499 146 S HA 0.080 4.552 4.470 0.003 0.000 0.275 146 S C -0.580 174.028 174.600 0.013 0.000 1.257 146 S CA -0.452 57.747 58.200 -0.000 0.000 1.050 146 S CB 0.534 63.720 63.200 -0.024 0.000 0.937 146 S HN 0.663 nan 8.310 nan 0.000 0.490 147 E N 3.746 123.946 120.200 -0.000 0.000 2.199 147 E HA 0.263 4.615 4.350 0.003 0.000 0.265 147 E C -0.861 175.762 176.600 0.038 0.000 0.882 147 E CA -0.585 55.839 56.400 0.040 0.000 0.759 147 E CB 1.054 30.793 29.700 0.066 0.000 1.148 147 E HN 0.686 nan 8.360 nan 0.000 0.412 148 E N 3.632 123.888 120.200 0.093 0.000 2.354 148 E HA 0.354 4.705 4.350 0.003 0.000 0.269 148 E C -0.315 176.367 176.600 0.137 0.000 1.036 148 E CA -0.145 56.324 56.400 0.115 0.000 0.876 148 E CB 0.965 30.776 29.700 0.185 0.000 1.009 148 E HN 0.392 nan 8.360 nan 0.000 0.416 149 L N -0.271 121.026 121.223 0.123 0.000 2.568 149 L HA 0.537 4.879 4.340 0.003 0.000 0.257 149 L C -0.483 176.462 176.870 0.125 0.000 1.024 149 L CA -1.030 53.900 54.840 0.150 0.000 0.854 149 L CB 1.696 43.835 42.059 0.132 0.000 1.460 149 L HN 0.199 nan 8.230 nan 0.000 0.409 150 N N 0.393 119.173 118.700 0.133 0.000 2.463 150 N HA 0.349 5.090 4.740 0.003 0.000 0.183 150 N C -0.543 175.013 175.510 0.078 0.000 1.064 150 N CA 0.476 53.593 53.050 0.111 0.000 0.879 150 N CB 0.692 39.251 38.487 0.121 0.000 1.148 150 N HN 0.544 nan 8.380 nan 0.000 0.451 151 L N 0.276 121.548 121.223 0.082 0.000 2.445 151 L HA 0.612 4.954 4.340 0.003 0.000 0.262 151 L C -1.671 175.217 176.870 0.030 0.000 0.974 151 L CA -0.774 54.096 54.840 0.050 0.000 0.822 151 L CB 2.300 44.437 42.059 0.130 0.000 1.339 151 L HN -0.269 nan 8.230 nan 0.000 0.409 152 V N 5.409 125.275 119.914 -0.080 0.000 2.577 152 V HA 0.543 4.665 4.120 0.003 0.000 0.303 152 V C -0.701 175.467 176.094 0.123 0.000 1.042 152 V CA -0.551 61.731 62.300 -0.030 0.000 0.872 152 V CB 1.942 33.543 31.823 -0.370 0.000 0.998 152 V HN 0.497 nan 8.190 nan 0.000 0.423 153 I N 5.811 126.531 120.570 0.251 0.000 2.321 153 I HA 0.540 4.712 4.170 0.003 0.000 0.291 153 I C -0.145 176.212 176.117 0.400 0.000 0.998 153 I CA -0.189 61.308 61.300 0.330 0.000 1.227 153 I CB 1.314 39.544 38.000 0.383 0.000 1.368 153 I HN 0.549 nan 8.210 nan 0.000 0.466 154 I N 3.515 124.327 120.570 0.403 0.000 2.934 154 I HA 0.694 4.866 4.170 0.003 0.000 0.306 154 I C 0.522 176.848 176.117 0.348 0.000 1.110 154 I CA -0.596 60.922 61.300 0.363 0.000 1.019 154 I CB 2.358 40.576 38.000 0.364 0.000 1.227 154 I HN 0.617 nan 8.210 nan 0.000 0.434 155 G N 4.218 113.110 108.800 0.153 0.000 2.636 155 G HA2 0.358 4.319 3.960 0.003 0.000 0.246 155 G HA3 0.358 4.319 3.960 0.003 0.000 0.246 155 G C -2.647 172.383 174.900 0.215 0.000 1.216 155 G CA -0.838 44.344 45.100 0.136 0.000 0.854 155 G HN 0.442 nan 8.290 nan 0.000 0.572 156 P HA 0.100 nan 4.420 nan 0.000 0.272 156 P C 0.389 177.787 177.300 0.164 0.000 1.240 156 P CA -0.230 63.022 63.100 0.254 0.000 0.791 156 P CB 1.470 33.368 31.700 0.329 0.000 0.978 157 S N 0.176 115.947 115.700 0.119 0.000 2.298 157 S HA 0.336 4.808 4.470 0.003 0.000 0.245 157 S C 1.883 176.517 174.600 0.056 0.000 1.230 157 S CA 0.355 58.592 58.200 0.062 0.000 1.009 157 S CB -0.604 62.624 63.200 0.048 0.000 1.019 157 S HN 0.474 nan 8.310 nan 0.000 0.459 158 A N 0.796 123.653 122.820 0.062 0.000 1.873 158 A HA -0.072 4.250 4.320 0.003 0.000 0.218 158 A C 1.020 178.550 177.584 -0.090 0.000 1.193 158 A CA 1.882 53.992 52.037 0.121 0.000 0.629 158 A CB -0.975 18.184 19.000 0.264 0.000 0.826 158 A HN 0.739 nan 8.150 nan 0.000 0.447 159 D N -0.238 120.016 120.400 -0.243 0.000 2.374 159 D HA 0.290 4.931 4.640 0.003 0.000 0.240 159 D C 0.999 177.126 176.300 -0.287 0.000 1.229 159 D CA -0.165 53.457 54.000 -0.630 0.000 0.895 159 D CB 0.073 40.626 40.800 -0.411 0.000 1.046 159 D HN 0.349 nan 8.370 nan 0.000 0.498 160 I N 3.813 124.206 120.570 -0.296 0.000 2.335 160 I HA -0.258 3.914 4.170 0.003 0.000 0.251 160 I C 2.026 178.104 176.117 -0.064 0.000 1.129 160 I CA 0.917 62.139 61.300 -0.129 0.000 1.402 160 I CB -0.167 37.654 38.000 -0.298 0.000 1.069 160 I HN 0.580 nan 8.210 nan 0.000 0.424 161 I N -2.227 118.231 120.570 -0.186 0.000 3.812 161 I HA 0.049 4.221 4.170 0.003 0.000 0.320 161 I C 0.572 176.388 176.117 -0.500 0.000 1.276 161 I CA 0.161 61.258 61.300 -0.338 0.000 1.164 161 I CB -0.125 37.828 38.000 -0.078 0.000 1.009 161 I HN 0.064 nan 8.210 nan 0.000 0.431 162 Q N 2.345 122.028 119.800 -0.195 0.000 2.844 162 Q HA 0.276 4.618 4.340 0.003 0.000 0.235 162 Q C -0.966 175.143 176.000 0.182 0.000 1.336 162 Q CA -0.197 55.555 55.803 -0.084 0.000 1.026 162 Q CB 0.164 28.876 28.738 -0.043 0.000 1.513 162 Q HN 0.253 nan 8.270 nan 0.000 0.577 163 F N 1.884 121.871 119.950 0.062 0.000 2.399 163 F HA 0.294 4.823 4.527 0.003 0.000 0.342 163 F C 1.021 176.913 175.800 0.153 0.000 1.106 163 F CA -0.866 57.232 58.000 0.163 0.000 1.196 163 F CB 0.570 39.723 39.000 0.256 0.000 1.163 163 F HN 0.344 nan 8.300 nan 0.000 0.547 164 E N -0.161 120.259 120.200 0.367 0.000 2.398 164 E HA 0.341 4.692 4.350 0.003 0.000 0.280 164 E C -2.177 174.539 176.600 0.194 0.000 1.122 164 E CA -1.020 55.524 56.400 0.241 0.000 0.873 164 E CB 0.576 30.366 29.700 0.151 0.000 1.294 164 E HN 0.389 nan 8.360 nan 0.000 0.435 165 C N 1.631 121.011 119.300 0.133 0.000 2.415 165 C HA 0.570 5.032 4.460 0.003 0.000 0.369 165 C C -0.390 174.655 174.990 0.091 0.000 1.279 165 C CA -0.436 58.656 59.018 0.123 0.000 1.886 165 C CB -0.352 27.451 27.740 0.105 0.000 2.468 165 C HN 0.360 nan 8.230 nan 0.000 0.553 166 K N 2.379 122.843 120.400 0.107 0.000 2.316 166 K HA 0.731 5.053 4.320 0.003 0.000 0.251 166 K C -0.589 176.021 176.600 0.016 0.000 0.934 166 K CA -0.108 56.195 56.287 0.027 0.000 0.802 166 K CB 2.131 34.617 32.500 -0.023 0.000 1.171 166 K HN 0.850 nan 8.250 nan 0.000 0.426 167 S N 0.535 116.184 115.700 -0.085 0.000 2.550 167 S HA 0.604 5.076 4.470 0.003 0.000 0.270 167 S C -0.903 173.587 174.600 -0.184 0.000 1.145 167 S CA -0.923 57.228 58.200 -0.083 0.000 0.852 167 S CB 0.495 63.759 63.200 0.106 0.000 1.119 167 S HN 0.249 nan 8.310 nan 0.000 0.465 168 F N 1.873 121.904 119.950 0.134 0.000 2.456 168 F HA 0.598 5.127 4.527 0.003 0.000 0.358 168 F C 1.439 177.308 175.800 0.116 0.000 1.095 168 F CA 0.457 58.510 58.000 0.088 0.000 1.216 168 F CB 0.597 39.638 39.000 0.068 0.000 1.125 168 F HN 0.970 nan 8.300 nan 0.000 0.549 169 G N 0.921 109.887 108.800 0.277 0.000 2.557 169 G HA2 0.337 4.298 3.960 0.003 0.000 0.292 169 G HA3 0.337 4.298 3.960 0.003 0.000 0.292 169 G C -1.644 173.398 174.900 0.237 0.000 1.237 169 G CA -0.267 44.964 45.100 0.218 0.000 0.978 169 G HN 0.673 nan 8.290 nan 0.000 0.498 170 H N -1.419 117.712 119.070 0.101 0.000 2.670 170 H HA 0.379 4.937 4.556 0.003 0.000 0.361 170 H C 1.166 176.526 175.328 0.054 0.000 1.169 170 H CA -0.603 55.491 56.048 0.076 0.000 1.198 170 H CB 1.810 31.615 29.762 0.072 0.000 1.700 170 H HN 0.356 nan 8.280 nan 0.000 0.542 171 E N 2.046 121.973 120.200 -0.455 0.000 2.110 171 E HA -0.081 4.271 4.350 0.003 0.000 0.193 171 E C 1.331 177.901 176.600 -0.050 0.000 0.988 171 E CA 1.406 57.671 56.400 -0.225 0.000 0.804 171 E CB 0.102 29.633 29.700 -0.283 0.000 0.745 171 E HN 0.419 nan 8.360 nan 0.000 0.458 172 V N -0.082 119.884 119.914 0.087 0.000 3.484 172 V HA 0.150 4.272 4.120 0.003 0.000 0.252 172 V C 1.053 177.258 176.094 0.186 0.000 1.282 172 V CA 0.034 62.433 62.300 0.164 0.000 1.104 172 V CB 0.223 32.145 31.823 0.165 0.000 0.868 172 V HN -0.004 nan 8.190 nan 0.000 0.457 173 L N 1.246 122.653 121.223 0.308 0.000 2.325 173 L HA 0.446 4.788 4.340 0.003 0.000 0.279 173 L C -0.086 176.826 176.870 0.070 0.000 1.054 173 L CA -0.001 54.868 54.840 0.047 0.000 0.804 173 L CB 0.875 42.804 42.059 -0.217 0.000 1.200 173 L HN 0.153 nan 8.230 nan 0.000 0.436 174 N N 2.892 121.603 118.700 0.018 0.000 3.083 174 N HA 0.221 4.963 4.740 0.003 0.000 0.260 174 N C 1.071 176.621 175.510 0.068 0.000 1.163 174 N CA -0.284 52.812 53.050 0.077 0.000 1.060 174 N CB 0.632 39.183 38.487 0.106 0.000 1.345 174 N HN 0.595 nan 8.380 nan 0.000 0.515 175 L N 0.129 121.402 121.223 0.084 0.000 2.129 175 L HA -0.213 4.129 4.340 0.003 0.000 0.212 175 L C 2.532 179.518 176.870 0.194 0.000 1.087 175 L CA 1.325 56.242 54.840 0.128 0.000 0.757 175 L CB -0.784 41.386 42.059 0.185 0.000 0.896 175 L HN 0.570 nan 8.230 nan 0.000 0.434 176 T N -3.599 111.069 114.554 0.189 0.000 3.129 176 T HA 0.026 4.378 4.350 0.003 0.000 0.251 176 T C 1.491 176.337 174.700 0.243 0.000 1.117 176 T CA 0.131 62.357 62.100 0.210 0.000 1.034 176 T CB 0.040 69.015 68.868 0.179 0.000 0.968 176 T HN 0.365 nan 8.240 nan 0.000 0.526 177 R N 0.880 121.542 120.500 0.270 0.000 2.566 177 R HA 0.234 4.575 4.340 0.003 0.000 0.388 177 R C 0.599 177.178 176.300 0.466 0.000 0.989 177 R CA 0.072 56.426 56.100 0.423 0.000 1.164 177 R CB 0.259 30.799 30.300 0.400 0.000 1.459 177 R HN 0.394 nan 8.270 nan 0.000 0.553 178 N N -0.229 118.634 118.700 0.272 0.000 2.235 178 N HA 0.074 4.815 4.740 0.003 0.000 0.231 178 N C 0.926 176.557 175.510 0.202 0.000 1.177 178 N CA 0.523 53.652 53.050 0.132 0.000 0.874 178 N CB 1.118 39.523 38.487 -0.135 0.000 1.097 178 N HN 0.198 nan 8.380 nan 0.000 0.518 179 G N 0.351 109.375 108.800 0.374 0.000 2.267 179 G HA2 -0.407 3.555 3.960 0.003 0.000 0.257 179 G HA3 -0.407 3.555 3.960 0.003 0.000 0.257 179 G C 0.586 175.686 174.900 0.334 0.000 0.998 179 G CA 0.572 45.912 45.100 0.400 0.000 0.620 179 G HN 0.307 nan 8.290 nan 0.000 0.529 180 Y N 0.986 121.329 120.300 0.072 0.000 2.133 180 Y HA 0.333 4.885 4.550 0.003 0.000 0.287 180 Y C 2.271 178.298 175.900 0.210 0.000 1.134 180 Y CA 1.861 60.035 58.100 0.125 0.000 1.133 180 Y CB -0.767 37.779 38.460 0.143 0.000 0.987 180 Y HN 1.501 nan 8.280 nan 0.000 0.502 181 G N -0.538 108.486 108.800 0.373 0.000 2.712 181 G HA2 0.156 4.118 3.960 0.003 0.000 0.686 181 G HA3 0.156 4.118 3.960 0.003 0.000 0.686 181 G C -0.597 174.459 174.900 0.260 0.000 1.321 181 G CA -0.384 44.878 45.100 0.269 0.000 0.813 181 G HN 0.813 nan 8.290 nan 0.000 0.599 182 S N -1.121 114.711 115.700 0.219 0.000 2.570 182 S HA 0.792 5.264 4.470 0.003 0.000 0.270 182 S C -0.226 174.491 174.600 0.195 0.000 1.149 182 S CA -0.001 58.331 58.200 0.220 0.000 0.837 182 S CB 1.741 65.078 63.200 0.229 0.000 1.124 182 S HN 1.577 nan 8.310 nan 0.000 0.465 183 T N 3.283 117.960 114.554 0.206 0.000 2.871 183 T HA 0.177 4.529 4.350 0.003 0.000 0.296 183 T C -0.367 174.422 174.700 0.150 0.000 0.998 183 T CA 0.157 62.350 62.100 0.154 0.000 1.162 183 T CB -0.023 68.945 68.868 0.167 0.000 0.947 183 T HN 0.465 nan 8.240 nan 0.000 0.536 184 Q N 2.507 122.346 119.800 0.064 0.000 2.271 184 Q HA 0.304 4.646 4.340 0.003 0.000 0.258 184 Q C -1.037 174.949 176.000 -0.024 0.000 0.936 184 Q CA -0.278 55.579 55.803 0.089 0.000 0.909 184 Q CB 1.381 30.182 28.738 0.105 0.000 1.253 184 Q HN 0.680 nan 8.270 nan 0.000 0.440 185 Y N 2.212 122.546 120.300 0.056 0.000 2.417 185 Y HA 0.396 4.948 4.550 0.003 0.000 0.336 185 Y C 0.323 176.286 175.900 0.104 0.000 0.961 185 Y CA -0.442 57.705 58.100 0.080 0.000 1.215 185 Y CB 0.974 39.444 38.460 0.016 0.000 1.120 185 Y HN 0.423 nan 8.280 nan 0.000 0.499 186 I N 5.055 125.762 120.570 0.229 0.000 2.297 186 I HA 0.303 4.475 4.170 0.003 0.000 0.291 186 I C 0.024 176.304 176.117 0.272 0.000 1.033 186 I CA -0.552 60.880 61.300 0.219 0.000 1.253 186 I CB 0.664 38.754 38.000 0.149 0.000 1.396 186 I HN 0.463 nan 8.210 nan 0.000 0.476 187 R N 6.154 126.818 120.500 0.272 0.000 2.316 187 R HA 0.453 4.795 4.340 0.003 0.000 0.314 187 R C -0.995 175.458 176.300 0.255 0.000 1.069 187 R CA 0.052 56.322 56.100 0.283 0.000 0.959 187 R CB 0.574 31.037 30.300 0.271 0.000 0.987 187 R HN 0.459 nan 8.270 nan 0.000 0.446 188 F N 0.744 120.665 119.950 -0.048 0.000 2.678 188 F HA 0.358 4.887 4.527 0.003 0.000 0.308 188 F C -1.391 174.251 175.800 -0.262 0.000 1.118 188 F CA -0.578 57.079 58.000 -0.572 0.000 0.959 188 F CB 2.133 40.915 39.000 -0.363 0.000 1.305 188 F HN 0.356 nan 8.300 nan 0.000 0.443 189 S N 4.635 119.313 115.700 -1.704 0.000 2.571 189 S HA 0.581 5.053 4.470 0.003 0.000 0.284 189 S C -2.620 171.378 174.600 -1.004 0.000 1.128 189 S CA -1.348 56.465 58.200 -0.646 0.000 0.970 189 S CB 2.216 65.545 63.200 0.215 0.000 1.039 189 S HN 0.512 nan 8.310 nan 0.000 0.485 190 P HA 0.267 nan 4.420 nan 0.000 0.261 190 P C -0.117 177.077 177.300 -0.176 0.000 1.268 190 P CA 0.116 63.045 63.100 -0.286 0.000 0.833 190 P CB 0.224 31.821 31.700 -0.172 0.000 1.231 191 D N -0.499 119.827 120.400 -0.124 0.000 2.339 191 D HA 0.148 4.790 4.640 0.003 0.000 0.217 191 D C 0.135 176.025 176.300 -0.684 0.000 1.050 191 D CA 0.603 54.410 54.000 -0.321 0.000 0.856 191 D CB 0.108 40.749 40.800 -0.265 0.000 0.922 191 D HN 0.227 nan 8.370 nan 0.000 0.518 192 F N -0.891 118.980 119.950 -0.131 0.000 2.626 192 F HA 0.407 4.936 4.527 0.003 0.000 0.311 192 F C 0.391 176.051 175.800 -0.233 0.000 1.088 192 F CA -0.826 57.053 58.000 -0.201 0.000 0.949 192 F CB 2.364 41.191 39.000 -0.288 0.000 1.322 192 F HN -0.444 nan 8.300 nan 0.000 0.461 193 T N 0.403 114.850 114.554 -0.177 0.000 2.754 193 T HA 0.742 5.093 4.350 0.003 0.000 0.296 193 T C -1.985 172.316 174.700 -0.665 0.000 1.205 193 T CA -0.591 61.329 62.100 -0.301 0.000 1.009 193 T CB 0.918 69.916 68.868 0.217 0.000 1.368 193 T HN 0.290 nan 8.240 nan 0.000 0.509 194 F N 0.190 120.363 119.950 0.373 0.000 2.546 194 F HA 0.694 5.223 4.527 0.003 0.000 0.320 194 F C 0.955 177.020 175.800 0.441 0.000 1.076 194 F CA -0.846 57.363 58.000 0.349 0.000 0.928 194 F CB 1.816 40.956 39.000 0.234 0.000 1.189 194 F HN 0.693 nan 8.300 nan 0.000 0.465 195 G N 0.943 110.085 108.800 0.569 0.000 2.425 195 G HA2 0.600 4.562 3.960 0.003 0.000 0.302 195 G HA3 0.600 4.562 3.960 0.003 0.000 0.302 195 G C -1.484 173.689 174.900 0.455 0.000 1.159 195 G CA -0.425 44.969 45.100 0.489 0.000 0.865 195 G HN 0.631 nan 8.290 nan 0.000 0.515 196 F N -1.404 118.692 119.950 0.244 0.000 2.685 196 F HA 0.747 5.276 4.527 0.003 0.000 0.315 196 F C -0.675 175.246 175.800 0.201 0.000 1.126 196 F CA -1.472 56.647 58.000 0.199 0.000 0.950 196 F CB 1.512 40.614 39.000 0.169 0.000 1.360 196 F HN 0.272 nan 8.300 nan 0.000 0.469 197 E N 1.424 121.805 120.200 0.301 0.000 2.191 197 E HA 0.136 4.488 4.350 0.003 0.000 0.274 197 E C 0.531 177.285 176.600 0.256 0.000 0.948 197 E CA -0.323 56.186 56.400 0.182 0.000 0.802 197 E CB 1.815 31.608 29.700 0.155 0.000 1.137 197 E HN 0.835 nan 8.360 nan 0.000 0.397 198 E N 0.994 121.296 120.200 0.170 0.000 2.204 198 E HA -0.059 4.293 4.350 0.003 0.000 0.194 198 E C -0.049 176.619 176.600 0.114 0.000 0.989 198 E CA 0.557 57.019 56.400 0.104 0.000 0.824 198 E CB 0.118 29.845 29.700 0.044 0.000 0.756 198 E HN 0.021 nan 8.360 nan 0.000 0.477 199 S N 1.270 117.042 115.700 0.119 0.000 2.457 199 S HA 0.202 4.674 4.470 0.003 0.000 0.289 199 S C 0.781 175.445 174.600 0.106 0.000 1.163 199 S CA -0.619 57.640 58.200 0.099 0.000 1.078 199 S CB 1.486 64.737 63.200 0.084 0.000 0.987 199 S HN 0.177 nan 8.310 nan 0.000 0.482 200 L N 4.321 125.601 121.223 0.095 0.000 2.042 200 L HA -0.102 4.240 4.340 0.003 0.000 0.210 200 L C 2.017 178.941 176.870 0.090 0.000 1.076 200 L CA 1.966 56.862 54.840 0.093 0.000 0.749 200 L CB -0.465 41.642 42.059 0.081 0.000 0.893 200 L HN 0.752 nan 8.230 nan 0.000 0.432 201 E N -1.338 118.911 120.200 0.082 0.000 2.268 201 E HA -0.158 4.194 4.350 0.003 0.000 0.195 201 E C 2.060 178.704 176.600 0.073 0.000 0.995 201 E CA 1.132 57.581 56.400 0.082 0.000 0.836 201 E CB 0.046 29.790 29.700 0.072 0.000 0.763 201 E HN 0.447 nan 8.360 nan 0.000 0.491 202 V N 0.622 120.580 119.914 0.073 0.000 2.426 202 V HA -0.145 3.977 4.120 0.003 0.000 0.242 202 V C 1.853 177.994 176.094 0.078 0.000 1.036 202 V CA 1.539 63.874 62.300 0.059 0.000 1.044 202 V CB -0.208 31.654 31.823 0.065 0.000 0.688 202 V HN 0.138 nan 8.190 nan 0.000 0.462 203 D N 0.858 121.328 120.400 0.117 0.000 2.178 203 D HA -0.156 4.486 4.640 0.003 0.000 0.201 203 D C 1.968 178.360 176.300 0.153 0.000 0.980 203 D CA 1.763 55.854 54.000 0.152 0.000 0.842 203 D CB 0.018 40.926 40.800 0.181 0.000 0.948 203 D HN 0.562 nan 8.370 nan 0.000 0.472 204 T N -2.713 111.926 114.554 0.141 0.000 3.188 204 T HA 0.075 4.427 4.350 0.003 0.000 0.250 204 T C 0.483 175.359 174.700 0.292 0.000 1.077 204 T CA -0.624 61.598 62.100 0.203 0.000 0.967 204 T CB -0.164 68.777 68.868 0.122 0.000 1.006 204 T HN -0.066 nan 8.240 nan 0.000 0.552 205 N N 2.010 120.751 118.700 0.069 0.000 2.392 205 N HA 0.280 5.022 4.740 0.003 0.000 0.283 205 N C -2.174 172.979 175.510 -0.595 0.000 1.003 205 N CA -2.156 50.688 53.050 -0.344 0.000 0.892 205 N CB 2.813 41.148 38.487 -0.253 0.000 1.193 205 N HN -0.045 nan 8.380 nan 0.000 0.487 206 P HA 0.014 nan 4.420 nan 0.000 0.233 206 P C 0.836 177.796 177.300 -0.567 0.000 1.167 206 P CA 0.697 62.965 63.100 -1.386 0.000 0.770 206 P CB 0.565 31.051 31.700 -2.022 0.000 0.837 207 L N -1.665 119.286 121.223 -0.453 0.000 2.693 207 L HA 0.281 4.623 4.340 0.003 0.000 0.235 207 L C 0.955 177.757 176.870 -0.114 0.000 1.127 207 L CA 0.012 54.730 54.840 -0.202 0.000 0.914 207 L CB 0.024 41.975 42.059 -0.179 0.000 1.193 207 L HN -0.126 nan 8.230 nan 0.000 0.502 208 L N -0.196 120.954 121.223 -0.120 0.000 2.354 208 L HA 0.808 5.150 4.340 0.003 0.000 0.269 208 L C 0.172 177.040 176.870 -0.003 0.000 1.005 208 L CA -0.742 54.069 54.840 -0.048 0.000 0.819 208 L CB 1.856 43.889 42.059 -0.044 0.000 1.311 208 L HN 0.081 nan 8.230 nan 0.000 0.423 209 G N 1.181 109.988 108.800 0.012 0.000 2.721 209 G HA2 0.075 4.037 3.960 0.003 0.000 0.686 209 G HA3 0.075 4.037 3.960 0.003 0.000 0.686 209 G C -0.012 174.908 174.900 0.032 0.000 1.236 209 G CA -0.154 44.964 45.100 0.030 0.000 0.786 209 G HN 1.003 nan 8.290 nan 0.000 0.616 210 A N 0.681 123.511 122.820 0.017 0.000 2.390 210 A HA 0.738 5.060 4.320 0.003 0.000 0.232 210 A C 1.935 179.527 177.584 0.013 0.000 1.233 210 A CA 1.428 53.464 52.037 -0.001 0.000 0.907 210 A CB -0.115 18.871 19.000 -0.023 0.000 0.967 210 A HN 2.995 nan 8.150 nan 0.000 0.512 211 G N 0.590 109.417 108.800 0.044 0.000 2.742 211 G HA2 -0.196 3.765 3.960 0.003 0.000 0.257 211 G HA3 -0.196 3.765 3.960 0.003 0.000 0.257 211 G C 0.467 175.372 174.900 0.009 0.000 1.143 211 G CA 0.455 45.603 45.100 0.082 0.000 1.064 211 G HN 0.506 nan 8.290 nan 0.000 0.529 212 K N -0.735 119.591 120.400 -0.123 0.000 2.057 212 K HA 0.122 4.444 4.320 0.003 0.000 0.207 212 K C 0.566 176.762 176.600 -0.674 0.000 1.049 212 K CA 0.789 56.871 56.287 -0.342 0.000 0.931 212 K CB -0.002 32.309 32.500 -0.315 0.000 0.714 212 K HN 0.343 nan 8.250 nan 0.000 0.440 213 F N 0.293 119.899 119.950 -0.573 0.000 2.425 213 F HA 0.428 4.957 4.527 0.003 0.000 0.331 213 F C 0.086 175.457 175.800 -0.715 0.000 1.085 213 F CA -1.065 56.472 58.000 -0.771 0.000 1.028 213 F CB 1.626 39.978 39.000 -1.080 0.000 1.177 213 F HN -0.048 nan 8.300 nan 0.000 0.487 214 A N 1.818 124.414 122.820 -0.374 0.000 2.292 214 A HA 0.574 4.896 4.320 0.003 0.000 0.319 214 A C -0.199 177.605 177.584 0.366 0.000 1.206 214 A CA -0.556 51.377 52.037 -0.174 0.000 0.835 214 A CB 0.246 18.780 19.000 -0.776 0.000 1.164 214 A HN 0.702 nan 8.150 nan 0.000 0.505 215 T N 2.015 116.906 114.554 0.563 0.000 2.916 215 T HA 0.086 4.438 4.350 0.003 0.000 0.303 215 T C 0.110 175.113 174.700 0.506 0.000 1.025 215 T CA 0.343 62.777 62.100 0.556 0.000 1.142 215 T CB 0.263 69.429 68.868 0.498 0.000 0.947 215 T HN 0.663 nan 8.240 nan 0.000 0.544 216 D N 4.192 124.857 120.400 0.442 0.000 2.343 216 D HA 0.076 4.717 4.640 0.003 0.000 0.255 216 D C -1.077 175.401 176.300 0.297 0.000 1.187 216 D CA -2.172 52.081 54.000 0.423 0.000 0.875 216 D CB 1.416 42.369 40.800 0.256 0.000 1.136 216 D HN 0.188 nan 8.370 nan 0.000 0.469 217 P HA -0.156 nan 4.420 nan 0.000 0.223 217 P C 0.940 178.321 177.300 0.134 0.000 1.144 217 P CA 0.743 64.001 63.100 0.264 0.000 0.783 217 P CB 0.224 32.026 31.700 0.171 0.000 0.771 218 A N -0.047 122.748 122.820 -0.041 0.000 1.969 218 A HA -0.075 4.246 4.320 0.003 0.000 0.218 218 A C 2.414 179.887 177.584 -0.186 0.000 1.169 218 A CA 1.430 53.311 52.037 -0.260 0.000 0.635 218 A CB -1.450 17.170 19.000 -0.633 0.000 0.810 218 A HN 0.089 nan 8.150 nan 0.000 0.445 219 V N -0.343 119.553 119.914 -0.030 0.000 2.379 219 V HA -0.190 3.932 4.120 0.003 0.000 0.245 219 V C 2.715 178.873 176.094 0.106 0.000 1.044 219 V CA 2.372 64.749 62.300 0.127 0.000 1.036 219 V CB -1.201 30.751 31.823 0.216 0.000 0.664 219 V HN 0.589 nan 8.190 nan 0.000 0.453 220 T N 0.699 115.366 114.554 0.189 0.000 2.746 220 T HA -0.187 4.165 4.350 0.003 0.000 0.267 220 T C 1.895 176.687 174.700 0.153 0.000 1.039 220 T CA 1.818 64.094 62.100 0.293 0.000 1.142 220 T CB -0.335 68.871 68.868 0.563 0.000 0.866 220 T HN 0.293 nan 8.240 nan 0.000 0.444 221 L N 1.502 122.647 121.223 -0.129 0.000 2.056 221 L HA 0.169 4.511 4.340 0.003 0.000 0.207 221 L C 2.608 179.208 176.870 -0.450 0.000 1.078 221 L CA 1.754 56.219 54.840 -0.625 0.000 0.749 221 L CB -1.139 40.305 42.059 -1.024 0.000 0.901 221 L HN 0.215 nan 8.230 nan 0.000 0.433 222 A N -1.215 121.349 122.820 -0.427 0.000 1.940 222 A HA -0.332 3.989 4.320 0.003 0.000 0.219 222 A C 2.278 179.641 177.584 -0.367 0.000 1.176 222 A CA 1.916 53.582 52.037 -0.620 0.000 0.631 222 A CB -1.142 17.222 19.000 -1.060 0.000 0.814 222 A HN 0.761 nan 8.150 nan 0.000 0.446 223 H N -0.389 118.540 119.070 -0.235 0.000 2.319 223 H HA -0.134 4.423 4.556 0.003 0.000 0.299 223 H C 1.951 177.193 175.328 -0.144 0.000 1.092 223 H CA 1.981 57.948 56.048 -0.135 0.000 1.302 223 H CB 0.093 29.878 29.762 0.038 0.000 1.373 223 H HN 0.385 nan 8.280 nan 0.000 0.497 224 E N 0.516 120.802 120.200 0.143 0.000 2.106 224 E HA -0.116 4.236 4.350 0.003 0.000 0.192 224 E C 2.542 179.125 176.600 -0.028 0.000 0.984 224 E CA 0.734 57.230 56.400 0.160 0.000 0.806 224 E CB -0.207 29.582 29.700 0.149 0.000 0.750 224 E HN 0.572 nan 8.360 nan 0.000 0.458 225 L N 0.500 121.614 121.223 -0.181 0.000 2.141 225 L HA -0.147 4.195 4.340 0.003 0.000 0.209 225 L C 2.262 179.004 176.870 -0.213 0.000 1.094 225 L CA 0.444 55.162 54.840 -0.203 0.000 0.763 225 L CB -0.297 41.568 42.059 -0.324 0.000 0.908 225 L HN 0.117 nan 8.230 nan 0.000 0.437 226 I N -0.752 119.636 120.570 -0.302 0.000 2.202 226 I HA -0.260 3.911 4.170 0.003 0.000 0.242 226 I C 2.649 178.392 176.117 -0.624 0.000 1.091 226 I CA 1.511 62.561 61.300 -0.417 0.000 1.368 226 I CB -1.373 36.364 38.000 -0.439 0.000 1.058 226 I HN 0.317 nan 8.210 nan 0.000 0.410 227 H N 0.987 119.816 119.070 -0.401 0.000 2.353 227 H HA -0.046 4.511 4.556 0.003 0.000 0.300 227 H C 2.271 177.521 175.328 -0.131 0.000 1.090 227 H CA 1.636 57.526 56.048 -0.264 0.000 1.327 227 H CB -0.277 29.447 29.762 -0.064 0.000 1.383 227 H HN 0.290 nan 8.280 nan 0.000 0.508 228 A N 0.749 123.602 122.820 0.056 0.000 1.908 228 A HA -0.140 4.182 4.320 0.003 0.000 0.218 228 A C 2.854 180.502 177.584 0.108 0.000 1.181 228 A CA 1.762 53.850 52.037 0.085 0.000 0.627 228 A CB -1.172 17.865 19.000 0.063 0.000 0.818 228 A HN 0.485 nan 8.150 nan 0.000 0.445 229 G N -1.054 107.767 108.800 0.035 0.000 2.421 229 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 229 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 229 G C 1.362 176.446 174.900 0.306 0.000 1.171 229 G CA 1.179 46.377 45.100 0.164 0.000 0.775 229 G HN 0.801 nan 8.290 nan 0.000 0.543 230 H N 0.133 119.302 119.070 0.165 0.000 2.321 230 H HA 0.004 4.562 4.556 0.003 0.000 0.300 230 H C 2.992 178.436 175.328 0.194 0.000 1.087 230 H CA 1.025 57.153 56.048 0.133 0.000 1.319 230 H CB 0.083 29.883 29.762 0.064 0.000 1.379 230 H HN 0.239 nan 8.280 nan 0.000 0.501 231 R N 0.471 121.155 120.500 0.306 0.000 2.115 231 R HA -0.059 4.283 4.340 0.003 0.000 0.230 231 R C 2.266 178.715 176.300 0.249 0.000 1.111 231 R CA 0.779 57.027 56.100 0.247 0.000 0.976 231 R CB -0.104 30.312 30.300 0.194 0.000 0.870 231 R HN 0.281 nan 8.270 nan 0.000 0.445 232 L N -0.813 120.560 121.223 0.251 0.000 2.201 232 L HA -0.135 4.207 4.340 0.003 0.000 0.212 232 L C 1.223 178.145 176.870 0.087 0.000 1.105 232 L CA 1.113 56.054 54.840 0.168 0.000 0.775 232 L CB -0.037 42.105 42.059 0.139 0.000 0.913 232 L HN 0.212 nan 8.230 nan 0.000 0.440 233 Y N -0.482 119.962 120.300 0.239 0.000 2.468 233 Y HA 0.221 4.773 4.550 0.003 0.000 0.268 233 Y C 1.643 177.789 175.900 0.410 0.000 1.177 233 Y CA 0.232 58.524 58.100 0.320 0.000 1.265 233 Y CB 0.267 38.932 38.460 0.343 0.000 1.103 233 Y HN 0.199 nan 8.280 nan 0.000 0.522 234 G N 2.063 111.105 108.800 0.404 0.000 2.305 234 G HA2 -0.312 3.649 3.960 0.003 0.000 0.287 234 G HA3 -0.312 3.649 3.960 0.003 0.000 0.287 234 G C 0.545 175.626 174.900 0.301 0.000 1.036 234 G CA 0.876 46.193 45.100 0.362 0.000 0.887 234 G HN 0.692 nan 8.290 nan 0.000 0.505 235 I N -3.225 117.413 120.570 0.113 0.000 3.833 235 I HA 0.749 4.921 4.170 0.003 0.000 0.328 235 I C 0.995 176.815 176.117 -0.496 0.000 1.554 235 I CA -0.234 60.745 61.300 -0.536 0.000 1.116 235 I CB 0.426 38.206 38.000 -0.367 0.000 1.182 235 I HN 0.320 nan 8.210 nan 0.000 0.459 236 A N 1.966 124.754 122.820 -0.053 0.000 2.462 236 A HA 0.527 4.848 4.320 0.003 0.000 0.243 236 A C 0.111 177.733 177.584 0.064 0.000 1.076 236 A CA -0.105 51.955 52.037 0.038 0.000 0.773 236 A CB 0.136 19.225 19.000 0.149 0.000 1.010 236 A HN 0.481 nan 8.150 nan 0.000 0.493 237 I N 2.568 123.139 120.570 0.001 0.000 2.441 237 I HA 0.027 4.199 4.170 0.003 0.000 0.287 237 I C 0.816 176.950 176.117 0.027 0.000 1.049 237 I CA -0.521 60.750 61.300 -0.047 0.000 1.381 237 I CB 0.501 38.349 38.000 -0.254 0.000 1.409 237 I HN 0.694 nan 8.210 nan 0.000 0.523 238 N N 9.514 128.245 118.700 0.051 0.000 2.294 238 N HA -0.056 4.685 4.740 0.003 0.000 0.263 238 N C -1.386 174.153 175.510 0.047 0.000 1.281 238 N CA -0.846 52.244 53.050 0.066 0.000 0.846 238 N CB 0.967 39.492 38.487 0.064 0.000 1.061 238 N HN 0.386 nan 8.380 nan 0.000 0.478 239 P HA -0.156 nan 4.420 nan 0.000 0.226 239 P C 0.542 177.843 177.300 0.002 0.000 1.146 239 P CA 1.168 64.280 63.100 0.020 0.000 0.773 239 P CB -0.131 31.582 31.700 0.022 0.000 0.772 240 N N -0.929 117.781 118.700 0.017 0.000 2.457 240 N HA -0.052 4.690 4.740 0.003 0.000 0.180 240 N C 0.580 176.087 175.510 -0.006 0.000 1.050 240 N CA -0.174 52.881 53.050 0.008 0.000 0.906 240 N CB -0.154 38.349 38.487 0.028 0.000 0.968 240 N HN -0.151 nan 8.380 nan 0.000 0.445 241 R N 2.130 122.639 120.500 0.014 0.000 2.220 241 R HA 0.213 4.555 4.340 0.003 0.000 0.340 241 R C -0.235 175.814 176.300 -0.418 0.000 1.076 241 R CA -0.321 55.792 56.100 0.021 0.000 0.920 241 R CB 0.770 31.298 30.300 0.380 0.000 1.062 241 R HN 0.194 nan 8.270 nan 0.000 0.469 242 V N 0.057 119.622 119.914 -0.582 0.000 3.102 242 V HA 0.609 4.731 4.120 0.003 0.000 0.312 242 V C -0.746 174.941 176.094 -0.679 0.000 1.135 242 V CA -1.308 60.570 62.300 -0.704 0.000 1.022 242 V CB 2.373 34.039 31.823 -0.261 0.000 1.056 242 V HN 0.427 nan 8.190 nan 0.000 0.436 243 F N 2.392 122.017 119.950 -0.542 0.000 2.361 243 F HA 0.577 5.106 4.527 0.003 0.000 0.364 243 F C 0.450 176.189 175.800 -0.101 0.000 1.120 243 F CA -1.500 56.413 58.000 -0.144 0.000 1.102 243 F CB 1.008 40.035 39.000 0.045 0.000 1.183 243 F HN 0.623 nan 8.300 nan 0.000 0.476 244 K N 6.661 126.946 120.400 -0.193 0.000 2.083 244 K HA 0.238 4.560 4.320 0.003 0.000 0.246 244 K C -0.378 175.796 176.600 -0.710 0.000 1.160 244 K CA -0.359 55.738 56.287 -0.316 0.000 1.060 244 K CB 0.195 32.625 32.500 -0.117 0.000 1.417 244 K HN 0.465 nan 8.250 nan 0.000 0.329 245 V N 4.188 123.464 119.914 -1.065 0.000 2.703 245 V HA -0.178 3.943 4.120 0.003 0.000 0.300 245 V C 1.043 176.787 176.094 -0.583 0.000 1.063 245 V CA 0.646 62.193 62.300 -1.255 0.000 1.240 245 V CB -0.496 30.953 31.823 -0.624 0.000 0.845 245 V HN 0.850 nan 8.190 nan 0.000 0.476 246 N N 2.558 120.991 118.700 -0.445 0.000 2.377 246 N HA 0.026 4.768 4.740 0.003 0.000 0.259 246 N C 0.509 175.999 175.510 -0.035 0.000 1.332 246 N CA 0.227 53.197 53.050 -0.134 0.000 0.877 246 N CB 0.738 39.204 38.487 -0.035 0.000 1.299 246 N HN 0.686 nan 8.380 nan 0.000 0.501 247 T N -3.671 110.840 114.554 -0.072 0.000 3.084 247 T HA 0.264 4.615 4.350 0.003 0.000 0.270 247 T C -0.011 174.671 174.700 -0.030 0.000 1.008 247 T CA -0.515 61.590 62.100 0.008 0.000 0.900 247 T CB -0.068 68.852 68.868 0.088 0.000 1.084 247 T HN 0.143 nan 8.240 nan 0.000 0.538 248 N N 0.449 119.112 118.700 -0.062 0.000 2.549 248 N HA 0.459 5.200 4.740 0.003 0.000 0.290 248 N C 0.874 176.414 175.510 0.050 0.000 1.122 248 N CA 0.116 53.172 53.050 0.010 0.000 0.885 248 N CB 1.954 40.395 38.487 -0.076 0.000 1.455 248 N HN 0.091 nan 8.380 nan 0.000 0.521 249 A N 3.291 126.084 122.820 -0.045 0.000 1.986 249 A HA -0.168 4.154 4.320 0.003 0.000 0.220 249 A C 1.018 178.485 177.584 -0.194 0.000 1.171 249 A CA 1.422 53.346 52.037 -0.188 0.000 0.640 249 A CB -0.589 18.192 19.000 -0.366 0.000 0.811 249 A HN 0.739 nan 8.150 nan 0.000 0.451 250 Y N -2.550 117.842 120.300 0.154 0.000 2.263 250 Y HA -0.117 4.434 4.550 0.003 0.000 0.292 250 Y C 2.244 178.298 175.900 0.258 0.000 1.130 250 Y CA 1.249 59.450 58.100 0.169 0.000 1.179 250 Y CB -0.669 37.873 38.460 0.137 0.000 0.998 250 Y HN 0.361 nan 8.280 nan 0.000 0.532 251 Y N 0.651 121.093 120.300 0.237 0.000 2.200 251 Y HA -0.197 4.355 4.550 0.003 0.000 0.290 251 Y C 2.219 178.114 175.900 -0.009 0.000 1.137 251 Y CA 1.356 59.499 58.100 0.072 0.000 1.163 251 Y CB -0.528 37.884 38.460 -0.079 0.000 0.988 251 Y HN 0.210 nan 8.280 nan 0.000 0.518 252 E N -0.170 120.101 120.200 0.118 0.000 2.051 252 E HA -0.236 4.116 4.350 0.003 0.000 0.192 252 E C 2.118 178.718 176.600 0.000 0.000 0.991 252 E CA 1.770 58.177 56.400 0.013 0.000 0.799 252 E CB -0.362 29.324 29.700 -0.023 0.000 0.748 252 E HN 0.589 nan 8.360 nan 0.000 0.449 253 M N -0.532 119.071 119.600 0.005 0.000 2.460 253 M HA 0.039 4.521 4.480 0.003 0.000 0.263 253 M C 1.483 177.790 176.300 0.012 0.000 1.071 253 M CA 1.267 56.566 55.300 -0.001 0.000 1.096 253 M CB 0.183 32.778 32.600 -0.009 0.000 1.408 253 M HN -0.182 nan 8.290 nan 0.000 0.463 254 S N 0.205 115.917 115.700 0.019 0.000 2.539 254 S HA 0.359 4.831 4.470 0.003 0.000 0.221 254 S C 1.248 175.832 174.600 -0.027 0.000 0.987 254 S CA 0.311 58.512 58.200 0.001 0.000 0.929 254 S CB 0.513 63.715 63.200 0.003 0.000 0.832 254 S HN 0.824 nan 8.310 nan 0.000 0.492 255 G N 2.276 111.059 108.800 -0.028 0.000 2.249 255 G HA2 -0.261 3.701 3.960 0.003 0.000 0.273 255 G HA3 -0.261 3.701 3.960 0.003 0.000 0.273 255 G C -0.026 174.835 174.900 -0.065 0.000 1.036 255 G CA -0.026 45.048 45.100 -0.044 0.000 0.824 255 G HN 0.497 nan 8.290 nan 0.000 0.504 256 L N 0.146 121.317 121.223 -0.086 0.000 2.462 256 L HA 0.271 4.613 4.340 0.003 0.000 0.272 256 L C 0.692 177.517 176.870 -0.075 0.000 1.166 256 L CA 0.441 55.207 54.840 -0.123 0.000 0.880 256 L CB 0.400 42.255 42.059 -0.341 0.000 1.142 256 L HN 0.305 nan 8.230 nan 0.000 0.473 257 E N 3.428 123.584 120.200 -0.073 0.000 2.158 257 E HA 0.439 4.791 4.350 0.003 0.000 0.271 257 E C -1.144 175.439 176.600 -0.028 0.000 0.911 257 E CA -0.687 55.662 56.400 -0.084 0.000 0.767 257 E CB 2.631 32.281 29.700 -0.084 0.000 1.120 257 E HN 0.248 nan 8.360 nan 0.000 0.405 258 V N 2.682 122.595 119.914 -0.002 0.000 2.398 258 V HA 0.154 4.276 4.120 0.003 0.000 0.286 258 V C 0.376 176.490 176.094 0.033 0.000 1.026 258 V CA -0.757 61.604 62.300 0.101 0.000 0.868 258 V CB 1.515 33.480 31.823 0.237 0.000 0.982 258 V HN 0.812 nan 8.190 nan 0.000 0.443 259 S N 4.078 119.793 115.700 0.024 0.000 2.568 259 S HA 0.202 4.673 4.470 0.003 0.000 0.282 259 S C 0.778 175.411 174.600 0.055 0.000 1.338 259 S CA -0.083 58.091 58.200 -0.042 0.000 1.045 259 S CB 0.227 63.435 63.200 0.013 0.000 0.873 259 S HN 0.410 nan 8.310 nan 0.000 0.516 260 F N 1.179 121.199 119.950 0.116 0.000 2.269 260 F HA 0.052 4.580 4.527 0.003 0.000 0.301 260 F C 2.457 178.282 175.800 0.041 0.000 1.082 260 F CA 1.227 59.289 58.000 0.104 0.000 1.360 260 F CB -1.144 37.923 39.000 0.112 0.000 1.041 260 F HN 0.733 nan 8.300 nan 0.000 0.512 261 E N 0.675 120.991 120.200 0.193 0.000 2.118 261 E HA -0.195 4.157 4.350 0.003 0.000 0.195 261 E C 1.963 178.680 176.600 0.194 0.000 0.992 261 E CA 1.574 58.064 56.400 0.150 0.000 0.804 261 E CB -0.186 29.595 29.700 0.135 0.000 0.741 261 E HN 0.213 nan 8.360 nan 0.000 0.458 262 E N 0.110 120.387 120.200 0.130 0.000 2.072 262 E HA -0.089 4.263 4.350 0.003 0.000 0.190 262 E C 2.325 178.861 176.600 -0.106 0.000 0.982 262 E CA 0.795 57.164 56.400 -0.052 0.000 0.803 262 E CB -0.304 29.194 29.700 -0.336 0.000 0.755 262 E HN 0.374 nan 8.360 nan 0.000 0.453 263 L N 0.746 122.007 121.223 0.063 0.000 2.046 263 L HA -0.137 4.204 4.340 0.003 0.000 0.208 263 L C 2.846 179.815 176.870 0.165 0.000 1.077 263 L CA 1.221 56.171 54.840 0.184 0.000 0.747 263 L CB -0.476 41.780 42.059 0.329 0.000 0.896 263 L HN 0.081 nan 8.230 nan 0.000 0.432 264 R N 0.035 120.605 120.500 0.116 0.000 2.073 264 R HA -0.162 4.180 4.340 0.003 0.000 0.234 264 R C 2.109 178.425 176.300 0.027 0.000 1.134 264 R CA 2.116 58.242 56.100 0.042 0.000 0.952 264 R CB -0.460 29.824 30.300 -0.027 0.000 0.850 264 R HN 0.227 nan 8.270 nan 0.000 0.433 265 T N 0.755 115.316 114.554 0.012 0.000 2.788 265 T HA -0.138 4.214 4.350 0.003 0.000 0.268 265 T C 1.307 175.936 174.700 -0.118 0.000 1.044 265 T CA 1.466 63.477 62.100 -0.147 0.000 1.139 265 T CB -0.334 68.192 68.868 -0.571 0.000 0.867 265 T HN 0.292 nan 8.240 nan 0.000 0.454 266 F N 1.510 121.409 119.950 -0.086 0.000 2.146 266 F HA 0.245 4.774 4.527 0.003 0.000 0.298 266 F C 1.614 177.431 175.800 0.027 0.000 1.096 266 F CA 1.170 59.195 58.000 0.042 0.000 1.275 266 F CB -0.586 38.486 39.000 0.121 0.000 1.008 266 F HN 0.380 nan 8.300 nan 0.000 0.480 267 G N -0.250 108.605 108.800 0.091 0.000 2.512 267 G HA2 0.163 4.125 3.960 0.003 0.000 0.240 267 G HA3 0.163 4.125 3.960 0.003 0.000 0.240 267 G C 0.757 175.699 174.900 0.069 0.000 1.246 267 G CA 0.014 45.105 45.100 -0.015 0.000 0.919 267 G HN 1.503 nan 8.290 nan 0.000 0.577 268 G N -1.409 107.343 108.800 -0.079 0.000 2.594 268 G HA2 -0.228 3.734 3.960 0.003 0.000 0.297 268 G HA3 -0.228 3.734 3.960 0.003 0.000 0.297 268 G C 0.906 175.746 174.900 -0.101 0.000 1.273 268 G CA 1.381 46.405 45.100 -0.128 0.000 0.974 268 G HN 1.816 nan 8.290 nan 0.000 0.552 269 H N 0.775 119.877 119.070 0.053 0.000 2.457 269 H HA -0.012 4.546 4.556 0.003 0.000 0.294 269 H C 2.423 177.626 175.328 -0.208 0.000 1.064 269 H CA 1.673 57.665 56.048 -0.093 0.000 1.330 269 H CB -0.305 29.406 29.762 -0.086 0.000 1.395 269 H HN 0.488 nan 8.280 nan 0.000 0.541 270 D N 0.866 121.352 120.400 0.142 0.000 2.149 270 D HA -0.095 4.547 4.640 0.003 0.000 0.198 270 D C 2.240 178.620 176.300 0.133 0.000 0.990 270 D CA 1.259 55.393 54.000 0.224 0.000 0.839 270 D CB -0.263 40.765 40.800 0.379 0.000 0.948 270 D HN 0.344 nan 8.370 nan 0.000 0.460 271 A N 0.475 123.343 122.820 0.079 0.000 2.070 271 A HA -0.172 4.150 4.320 0.003 0.000 0.220 271 A C 1.832 179.378 177.584 -0.063 0.000 1.159 271 A CA 1.089 53.145 52.037 0.031 0.000 0.656 271 A CB -0.329 18.671 19.000 0.001 0.000 0.800 271 A HN 0.165 nan 8.150 nan 0.000 0.453 272 K N -1.202 119.087 120.400 -0.185 0.000 2.504 272 K HA 0.025 4.346 4.320 0.003 0.000 0.195 272 K C 0.582 176.998 176.600 -0.307 0.000 1.036 272 K CA 0.537 56.674 56.287 -0.249 0.000 0.984 272 K CB -0.174 32.158 32.500 -0.281 0.000 0.788 272 K HN 0.485 nan 8.250 nan 0.000 0.488 273 F N 1.024 120.877 119.950 -0.161 0.000 2.748 273 F HA 0.072 4.601 4.527 0.003 0.000 0.299 273 F C 0.855 176.476 175.800 -0.298 0.000 1.154 273 F CA 0.227 58.006 58.000 -0.368 0.000 1.446 273 F CB -0.099 38.494 39.000 -0.678 0.000 1.112 273 F HN -0.122 nan 8.300 nan 0.000 0.584 274 I N 1.673 122.187 120.570 -0.095 0.000 2.291 274 I HA 0.109 4.281 4.170 0.003 0.000 0.290 274 I C -0.196 175.809 176.117 -0.186 0.000 1.050 274 I CA -1.020 60.113 61.300 -0.279 0.000 1.245 274 I CB 0.066 37.902 38.000 -0.273 0.000 1.405 274 I HN 0.015 nan 8.210 nan 0.000 0.478 275 D N 3.743 124.041 120.400 -0.170 0.000 2.362 275 D HA 0.012 4.654 4.640 0.003 0.000 0.238 275 D C 1.022 177.250 176.300 -0.119 0.000 1.212 275 D CA -0.346 53.586 54.000 -0.114 0.000 0.902 275 D CB 0.750 41.503 40.800 -0.078 0.000 1.180 275 D HN 0.350 nan 8.370 nan 0.000 0.445 276 S N -0.025 115.623 115.700 -0.087 0.000 2.387 276 S HA -0.187 4.285 4.470 0.003 0.000 0.230 276 S C 1.586 176.128 174.600 -0.096 0.000 1.035 276 S CA 0.801 58.955 58.200 -0.077 0.000 1.014 276 S CB -0.449 62.716 63.200 -0.058 0.000 0.836 276 S HN 0.547 nan 8.310 nan 0.000 0.466 277 L N 1.701 122.860 121.223 -0.106 0.000 1.989 277 L HA -0.162 4.180 4.340 0.003 0.000 0.211 277 L C 2.339 179.087 176.870 -0.204 0.000 1.071 277 L CA 1.840 56.606 54.840 -0.124 0.000 0.749 277 L CB -0.702 41.296 42.059 -0.101 0.000 0.890 277 L HN 0.273 nan 8.230 nan 0.000 0.431 278 Q N -0.955 118.685 119.800 -0.266 0.000 2.119 278 Q HA -0.248 4.093 4.340 0.003 0.000 0.201 278 Q C 2.181 177.858 176.000 -0.539 0.000 0.972 278 Q CA 1.700 57.201 55.803 -0.503 0.000 0.847 278 Q CB -0.204 28.242 28.738 -0.488 0.000 0.903 278 Q HN 0.632 nan 8.270 nan 0.000 0.433 279 E N 0.670 120.741 120.200 -0.216 0.000 2.077 279 E HA -0.210 4.142 4.350 0.003 0.000 0.193 279 E C 1.562 178.164 176.600 0.003 0.000 0.989 279 E CA 1.054 57.451 56.400 -0.005 0.000 0.800 279 E CB 0.142 29.846 29.700 0.007 0.000 0.746 279 E HN 0.337 nan 8.360 nan 0.000 0.452 280 N N 0.793 119.448 118.700 -0.075 0.000 2.188 280 N HA -0.181 4.560 4.740 0.003 0.000 0.184 280 N C 1.704 177.162 175.510 -0.087 0.000 1.018 280 N CA 0.962 53.976 53.050 -0.060 0.000 0.858 280 N CB -0.316 38.128 38.487 -0.071 0.000 0.989 280 N HN 0.364 nan 8.380 nan 0.000 0.426 281 E N 0.152 120.230 120.200 -0.203 0.000 2.058 281 E HA -0.163 4.189 4.350 0.003 0.000 0.194 281 E C 1.321 177.841 176.600 -0.134 0.000 0.997 281 E CA 1.049 57.303 56.400 -0.243 0.000 0.801 281 E CB -0.050 29.377 29.700 -0.454 0.000 0.746 281 E HN 0.161 nan 8.360 nan 0.000 0.450 282 F N 0.898 120.851 119.950 0.005 0.000 2.146 282 F HA -0.042 4.486 4.527 0.003 0.000 0.298 282 F C 2.632 178.483 175.800 0.084 0.000 1.096 282 F CA 1.186 59.222 58.000 0.061 0.000 1.275 282 F CB -0.858 38.291 39.000 0.247 0.000 1.008 282 F HN 0.018 nan 8.300 nan 0.000 0.480 283 R N 0.428 121.034 120.500 0.176 0.000 2.083 283 R HA -0.198 4.144 4.340 0.003 0.000 0.237 283 R C 2.249 178.534 176.300 -0.025 0.000 1.137 283 R CA 1.515 57.529 56.100 -0.144 0.000 0.951 283 R CB -0.681 29.564 30.300 -0.092 0.000 0.851 283 R HN 0.308 nan 8.270 nan 0.000 0.434 284 L N 0.098 121.322 121.223 0.002 0.000 2.017 284 L HA -0.187 4.155 4.340 0.003 0.000 0.208 284 L C 2.078 178.950 176.870 0.003 0.000 1.073 284 L CA 1.789 56.637 54.840 0.013 0.000 0.745 284 L CB -0.883 41.180 42.059 0.007 0.000 0.894 284 L HN 0.228 nan 8.230 nan 0.000 0.432 285 Y N -0.855 119.355 120.300 -0.150 0.000 2.114 285 Y HA -0.350 4.202 4.550 0.003 0.000 0.282 285 Y C 2.210 177.926 175.900 -0.306 0.000 1.165 285 Y CA 2.278 60.223 58.100 -0.258 0.000 1.148 285 Y CB -0.498 37.745 38.460 -0.363 0.000 0.972 285 Y HN 0.306 nan 8.280 nan 0.000 0.504 286 Y N -1.865 118.500 120.300 0.108 0.000 2.395 286 Y HA -0.165 4.386 4.550 0.003 0.000 0.293 286 Y C 2.253 177.933 175.900 -0.367 0.000 1.123 286 Y CA 1.032 59.144 58.100 0.019 0.000 1.227 286 Y CB -1.256 37.357 38.460 0.256 0.000 1.012 286 Y HN 0.346 nan 8.280 nan 0.000 0.552 287 Y N 1.450 121.300 120.300 -0.750 0.000 2.181 287 Y HA -0.229 4.323 4.550 0.003 0.000 0.288 287 Y C 1.820 177.337 175.900 -0.638 0.000 1.146 287 Y CA 1.528 58.760 58.100 -1.448 0.000 1.164 287 Y CB -0.655 37.142 38.460 -1.105 0.000 0.982 287 Y HN 0.025 nan 8.280 nan 0.000 0.515 288 N N 0.447 118.804 118.700 -0.573 0.000 2.223 288 N HA -0.144 4.598 4.740 0.003 0.000 0.185 288 N C 1.602 176.878 175.510 -0.391 0.000 1.016 288 N CA 1.295 54.026 53.050 -0.531 0.000 0.863 288 N CB -0.194 38.067 38.487 -0.377 0.000 0.983 288 N HN 0.340 nan 8.380 nan 0.000 0.429 289 K N 0.384 120.616 120.400 -0.279 0.000 2.097 289 K HA 0.010 4.332 4.320 0.003 0.000 0.205 289 K C 1.824 178.415 176.600 -0.015 0.000 1.050 289 K CA 0.542 56.766 56.287 -0.106 0.000 0.938 289 K CB -0.582 31.963 32.500 0.076 0.000 0.718 289 K HN 0.152 nan 8.250 nan 0.000 0.442 290 F N 2.012 121.783 119.950 -0.298 0.000 2.234 290 F HA -0.074 4.455 4.527 0.003 0.000 0.299 290 F C 2.140 177.707 175.800 -0.389 0.000 1.087 290 F CA 0.956 58.755 58.000 -0.336 0.000 1.340 290 F CB -0.326 38.591 39.000 -0.138 0.000 1.031 290 F HN 0.001 nan 8.300 nan 0.000 0.500 291 K N -0.123 120.120 120.400 -0.262 0.000 2.097 291 K HA -0.153 4.169 4.320 0.003 0.000 0.205 291 K C 1.665 178.130 176.600 -0.225 0.000 1.050 291 K CA 1.419 57.530 56.287 -0.293 0.000 0.938 291 K CB -0.259 31.971 32.500 -0.450 0.000 0.718 291 K HN 0.150 nan 8.250 nan 0.000 0.442 292 D N 1.030 121.296 120.400 -0.223 0.000 2.144 292 D HA -0.125 4.517 4.640 0.003 0.000 0.199 292 D C 1.873 178.048 176.300 -0.208 0.000 0.984 292 D CA 0.996 54.895 54.000 -0.169 0.000 0.834 292 D CB -0.085 40.635 40.800 -0.133 0.000 0.955 292 D HN 0.205 nan 8.370 nan 0.000 0.465 293 I N 1.111 121.462 120.570 -0.365 0.000 2.252 293 I HA -0.220 3.952 4.170 0.003 0.000 0.245 293 I C 2.511 178.379 176.117 -0.416 0.000 1.102 293 I CA 0.819 61.730 61.300 -0.650 0.000 1.385 293 I CB -0.189 37.114 38.000 -1.162 0.000 1.064 293 I HN -0.088 nan 8.210 nan 0.000 0.414 294 A N -0.144 122.510 122.820 -0.276 0.000 1.902 294 A HA -0.244 4.077 4.320 0.003 0.000 0.217 294 A C 2.500 180.089 177.584 0.009 0.000 1.181 294 A CA 2.248 54.239 52.037 -0.077 0.000 0.623 294 A CB -0.793 18.197 19.000 -0.017 0.000 0.818 294 A HN 0.396 nan 8.150 nan 0.000 0.443 295 S N -1.081 114.594 115.700 -0.041 0.000 2.368 295 S HA -0.140 4.331 4.470 0.003 0.000 0.225 295 S C 2.074 176.688 174.600 0.023 0.000 1.030 295 S CA 2.184 60.380 58.200 -0.007 0.000 0.999 295 S CB -0.603 62.576 63.200 -0.034 0.000 0.844 295 S HN 0.610 nan 8.310 nan 0.000 0.459 296 T N 2.664 117.221 114.554 0.005 0.000 2.746 296 T HA 0.016 4.367 4.350 0.003 0.000 0.267 296 T C 1.721 176.499 174.700 0.131 0.000 1.039 296 T CA 1.421 63.563 62.100 0.070 0.000 1.142 296 T CB -0.385 68.535 68.868 0.087 0.000 0.866 296 T HN 0.309 nan 8.240 nan 0.000 0.444 297 L N 1.117 122.429 121.223 0.148 0.000 2.046 297 L HA -0.109 4.233 4.340 0.003 0.000 0.208 297 L C 2.521 179.524 176.870 0.222 0.000 1.077 297 L CA 0.955 55.939 54.840 0.240 0.000 0.747 297 L CB -0.535 41.704 42.059 0.301 0.000 0.896 297 L HN 0.207 nan 8.230 nan 0.000 0.432 298 N N 0.262 119.069 118.700 0.177 0.000 2.223 298 N HA -0.159 4.582 4.740 0.003 0.000 0.185 298 N C 1.675 177.224 175.510 0.065 0.000 1.016 298 N CA 1.138 54.246 53.050 0.097 0.000 0.863 298 N CB -0.095 38.427 38.487 0.059 0.000 0.983 298 N HN 0.380 nan 8.380 nan 0.000 0.429 299 K N 0.548 120.991 120.400 0.072 0.000 2.228 299 K HA 0.139 4.461 4.320 0.003 0.000 0.202 299 K C 0.621 177.260 176.600 0.065 0.000 1.051 299 K CA 0.196 56.517 56.287 0.057 0.000 0.960 299 K CB 0.134 32.667 32.500 0.056 0.000 0.743 299 K HN 0.064 nan 8.250 nan 0.000 0.458 300 A N 1.851 124.724 122.820 0.088 0.000 2.451 300 A HA 0.051 4.373 4.320 0.003 0.000 0.266 300 A C 0.561 178.189 177.584 0.074 0.000 1.119 300 A CA 0.143 52.233 52.037 0.088 0.000 0.786 300 A CB 0.303 19.371 19.000 0.113 0.000 1.061 300 A HN 0.052 nan 8.150 nan 0.000 0.503 301 K N 0.894 121.330 120.400 0.060 0.000 2.412 301 K HA 0.136 4.458 4.320 0.003 0.000 0.202 301 K C 0.202 176.832 176.600 0.050 0.000 1.102 301 K CA 0.868 57.184 56.287 0.047 0.000 1.027 301 K CB 0.499 33.020 32.500 0.036 0.000 0.931 301 K HN 0.822 nan 8.250 nan 0.000 0.557 302 S N -0.084 115.653 115.700 0.061 0.000 2.564 302 S HA 0.594 5.066 4.470 0.003 0.000 0.274 302 S C -0.615 174.038 174.600 0.088 0.000 1.124 302 S CA -0.917 57.322 58.200 0.065 0.000 0.869 302 S CB 1.985 65.219 63.200 0.056 0.000 1.105 302 S HN 0.129 nan 8.310 nan 0.000 0.472 303 I N 2.029 122.658 120.570 0.099 0.000 2.498 303 I HA 0.644 4.815 4.170 0.003 0.000 0.301 303 I C -1.146 175.069 176.117 0.163 0.000 0.984 303 I CA -1.123 60.268 61.300 0.152 0.000 1.204 303 I CB 1.607 39.690 38.000 0.138 0.000 1.362 303 I HN 0.612 nan 8.210 nan 0.000 0.471 304 V N 6.576 126.622 119.914 0.220 0.000 2.427 304 V HA 0.828 4.950 4.120 0.003 0.000 0.286 304 V C 0.458 176.651 176.094 0.165 0.000 1.034 304 V CA 0.365 62.751 62.300 0.143 0.000 0.893 304 V CB 0.382 32.252 31.823 0.077 0.000 0.982 304 V HN 1.125 nan 8.190 nan 0.000 0.452 305 G N 4.030 112.893 108.800 0.105 0.000 2.592 305 G HA2 -0.029 3.932 3.960 0.003 0.000 0.684 305 G HA3 -0.029 3.932 3.960 0.003 0.000 0.684 305 G C 0.076 175.044 174.900 0.114 0.000 1.291 305 G CA -0.089 45.070 45.100 0.098 0.000 0.891 305 G HN 1.347 nan 8.290 nan 0.000 0.544 306 T N -3.407 111.204 114.554 0.095 0.000 3.200 306 T HA 0.400 4.752 4.350 0.003 0.000 0.284 306 T C 1.923 176.671 174.700 0.080 0.000 1.009 306 T CA 1.355 63.501 62.100 0.077 0.000 0.907 306 T CB 0.181 69.077 68.868 0.047 0.000 1.120 306 T HN 1.632 nan 8.240 nan 0.000 0.534 307 T N -0.154 114.477 114.554 0.128 0.000 2.851 307 T HA 0.537 4.889 4.350 0.003 0.000 0.262 307 T C 0.912 175.662 174.700 0.083 0.000 1.043 307 T CA 0.498 62.670 62.100 0.121 0.000 1.140 307 T CB -0.142 68.842 68.868 0.194 0.000 0.872 307 T HN 0.693 nan 8.240 nan 0.000 0.446 308 A N 1.084 123.972 122.820 0.113 0.000 2.566 308 A HA 0.726 5.048 4.320 0.003 0.000 0.292 308 A C -0.082 177.529 177.584 0.045 0.000 1.112 308 A CA -0.497 51.561 52.037 0.035 0.000 0.707 308 A CB 1.334 20.372 19.000 0.063 0.000 1.302 308 A HN 0.586 nan 8.150 nan 0.000 0.409 309 S N -0.155 115.570 115.700 0.042 0.000 2.632 309 S HA 0.407 4.879 4.470 0.003 0.000 0.271 309 S C 0.927 175.548 174.600 0.034 0.000 1.260 309 S CA -0.098 58.131 58.200 0.049 0.000 1.010 309 S CB 0.894 64.125 63.200 0.051 0.000 0.965 309 S HN 1.493 nan 8.310 nan 0.000 0.534 310 L N 1.563 122.804 121.223 0.030 0.000 2.046 310 L HA -0.079 4.263 4.340 0.003 0.000 0.208 310 L C 2.691 179.572 176.870 0.018 0.000 1.077 310 L CA 2.455 57.304 54.840 0.014 0.000 0.747 310 L CB -1.308 40.778 42.059 0.045 0.000 0.896 310 L HN 1.001 nan 8.230 nan 0.000 0.432 311 Q N -1.688 118.139 119.800 0.045 0.000 2.170 311 Q HA -0.288 4.054 4.340 0.003 0.000 0.203 311 Q C 2.105 178.125 176.000 0.034 0.000 0.976 311 Q CA 2.296 58.132 55.803 0.056 0.000 0.858 311 Q CB -1.270 27.504 28.738 0.060 0.000 0.907 311 Q HN 0.616 nan 8.270 nan 0.000 0.433 312 Y N 0.362 120.617 120.300 -0.074 0.000 2.163 312 Y HA -0.054 4.497 4.550 0.003 0.000 0.288 312 Y C 1.882 177.652 175.900 -0.216 0.000 1.136 312 Y CA 1.638 59.665 58.100 -0.122 0.000 1.147 312 Y CB -0.100 38.283 38.460 -0.129 0.000 0.987 312 Y HN 0.082 nan 8.280 nan 0.000 0.509 313 M N 0.572 119.950 119.600 -0.370 0.000 2.213 313 M HA -0.181 4.301 4.480 0.003 0.000 0.263 313 M C 1.900 177.929 176.300 -0.452 0.000 1.062 313 M CA 1.522 56.441 55.300 -0.635 0.000 1.105 313 M CB -0.981 31.207 32.600 -0.685 0.000 1.385 313 M HN 0.263 nan 8.290 nan 0.000 0.417 314 K N -0.251 120.058 120.400 -0.151 0.000 2.097 314 K HA -0.117 4.205 4.320 0.003 0.000 0.205 314 K C 1.871 178.414 176.600 -0.095 0.000 1.050 314 K CA 0.914 57.230 56.287 0.049 0.000 0.938 314 K CB -0.240 32.440 32.500 0.300 0.000 0.718 314 K HN 0.362 nan 8.250 nan 0.000 0.442 315 N N 1.150 119.746 118.700 -0.173 0.000 2.188 315 N HA -0.119 4.622 4.740 0.003 0.000 0.184 315 N C 1.743 177.034 175.510 -0.365 0.000 1.018 315 N CA 0.835 53.767 53.050 -0.196 0.000 0.858 315 N CB 0.135 38.517 38.487 -0.175 0.000 0.989 315 N HN -0.088 nan 8.380 nan 0.000 0.426 316 V N 0.834 120.358 119.914 -0.651 0.000 2.287 316 V HA -0.209 3.912 4.120 0.003 0.000 0.248 316 V C 1.841 177.573 176.094 -0.603 0.000 1.053 316 V CA 1.519 63.360 62.300 -0.765 0.000 1.027 316 V CB -0.703 30.429 31.823 -1.152 0.000 0.646 316 V HN 0.192 nan 8.190 nan 0.000 0.447 317 F N 0.197 119.995 119.950 -0.254 0.000 2.456 317 F HA 0.040 4.569 4.527 0.003 0.000 0.298 317 F C 2.243 177.942 175.800 -0.169 0.000 1.104 317 F CA 1.090 59.004 58.000 -0.144 0.000 1.435 317 F CB -0.574 38.451 39.000 0.042 0.000 1.078 317 F HN 0.086 nan 8.300 nan 0.000 0.546 318 K N 0.866 121.156 120.400 -0.184 0.000 2.057 318 K HA -0.172 4.150 4.320 0.003 0.000 0.206 318 K C 1.795 178.358 176.600 -0.062 0.000 1.050 318 K CA 1.667 57.806 56.287 -0.246 0.000 0.935 318 K CB -0.102 32.245 32.500 -0.255 0.000 0.715 318 K HN 0.256 nan 8.250 nan 0.000 0.439 319 E N 0.469 120.619 120.200 -0.085 0.000 2.107 319 E HA -0.175 4.177 4.350 0.003 0.000 0.191 319 E C 2.032 178.620 176.600 -0.019 0.000 0.982 319 E CA 0.926 57.301 56.400 -0.041 0.000 0.809 319 E CB 0.068 29.724 29.700 -0.074 0.000 0.756 319 E HN 0.273 nan 8.360 nan 0.000 0.459 320 K N 0.440 120.777 120.400 -0.107 0.000 2.002 320 K HA -0.169 4.153 4.320 0.003 0.000 0.209 320 K C 1.325 177.866 176.600 -0.099 0.000 1.048 320 K CA 1.414 57.592 56.287 -0.183 0.000 0.930 320 K CB -0.067 32.130 32.500 -0.505 0.000 0.714 320 K HN 0.120 nan 8.250 nan 0.000 0.438 321 Y N 0.570 120.932 120.300 0.104 0.000 2.466 321 Y HA 0.273 4.825 4.550 0.003 0.000 0.272 321 Y C 0.122 176.155 175.900 0.222 0.000 1.169 321 Y CA -0.008 58.162 58.100 0.117 0.000 1.285 321 Y CB 0.055 38.385 38.460 -0.216 0.000 1.078 321 Y HN 0.027 nan 8.280 nan 0.000 0.523 322 L N 0.280 121.649 121.223 0.243 0.000 3.660 322 L HA -0.289 4.053 4.340 0.003 0.000 0.440 322 L C -0.483 176.517 176.870 0.216 0.000 1.262 322 L CA 0.029 54.989 54.840 0.200 0.000 0.837 322 L CB -1.811 40.372 42.059 0.207 0.000 1.689 322 L HN 0.201 nan 8.230 nan 0.000 0.890 323 L N -0.780 120.543 121.223 0.166 0.000 2.464 323 L HA 0.300 4.642 4.340 0.003 0.000 0.264 323 L C 1.050 178.033 176.870 0.189 0.000 1.199 323 L CA 0.053 54.988 54.840 0.158 0.000 0.818 323 L CB 0.974 43.039 42.059 0.010 0.000 1.102 323 L HN 0.136 nan 8.230 nan 0.000 0.473 324 S N 0.370 116.207 115.700 0.228 0.000 2.525 324 S HA 0.319 4.791 4.470 0.003 0.000 0.290 324 S C -0.485 174.293 174.600 0.296 0.000 1.152 324 S CA -0.636 57.694 58.200 0.216 0.000 1.072 324 S CB 1.535 64.833 63.200 0.164 0.000 1.027 324 S HN 0.510 nan 8.310 nan 0.000 0.500 325 E N 1.836 122.177 120.200 0.235 0.000 2.199 325 E HA 0.312 4.664 4.350 0.003 0.000 0.265 325 E C -1.143 175.489 176.600 0.054 0.000 0.882 325 E CA -0.705 55.792 56.400 0.162 0.000 0.759 325 E CB 0.916 30.735 29.700 0.199 0.000 1.148 325 E HN 0.728 nan 8.360 nan 0.000 0.412 326 D N 1.547 121.944 120.400 -0.006 0.000 2.507 326 D HA 0.104 4.745 4.640 0.003 0.000 0.280 326 D C 1.386 177.667 176.300 -0.032 0.000 1.219 326 D CA 0.111 54.106 54.000 -0.008 0.000 1.085 326 D CB 0.194 40.989 40.800 -0.008 0.000 1.134 326 D HN 0.409 nan 8.370 nan 0.000 0.583 327 T N -2.455 112.086 114.554 -0.022 0.000 2.607 327 T HA -0.212 4.140 4.350 0.003 0.000 0.267 327 T C 1.900 176.573 174.700 -0.044 0.000 1.049 327 T CA 1.647 63.733 62.100 -0.025 0.000 1.162 327 T CB -1.233 67.626 68.868 -0.015 0.000 0.863 327 T HN 0.280 nan 8.240 nan 0.000 0.424 328 S N 0.849 116.517 115.700 -0.053 0.000 2.537 328 S HA 0.274 4.746 4.470 0.003 0.000 0.240 328 S C 1.722 176.254 174.600 -0.112 0.000 0.981 328 S CA 0.788 58.948 58.200 -0.067 0.000 0.948 328 S CB -0.889 62.276 63.200 -0.059 0.000 0.759 328 S HN 1.211 nan 8.310 nan 0.000 0.531 329 G N 1.492 110.202 108.800 -0.149 0.000 2.136 329 G HA2 -0.284 3.678 3.960 0.003 0.000 0.242 329 G HA3 -0.284 3.678 3.960 0.003 0.000 0.242 329 G C -0.045 174.567 174.900 -0.480 0.000 0.989 329 G CA 0.262 45.205 45.100 -0.263 0.000 0.682 329 G HN 0.528 nan 8.290 nan 0.000 0.522 330 K N -0.124 120.076 120.400 -0.332 0.000 2.174 330 K HA 0.635 4.957 4.320 0.003 0.000 0.275 330 K C -0.172 176.246 176.600 -0.304 0.000 1.015 330 K CA -0.724 55.372 56.287 -0.319 0.000 0.933 330 K CB 0.249 32.673 32.500 -0.126 0.000 1.025 330 K HN -0.050 nan 8.250 nan 0.000 0.463 331 F N 1.326 121.292 119.950 0.027 0.000 2.399 331 F HA 0.345 4.874 4.527 0.003 0.000 0.328 331 F C 0.608 176.422 175.800 0.024 0.000 1.084 331 F CA -0.333 57.687 58.000 0.033 0.000 1.053 331 F CB 1.751 40.774 39.000 0.037 0.000 1.209 331 F HN 0.591 nan 8.300 nan 0.000 0.502 332 S N -0.036 115.822 115.700 0.264 0.000 2.596 332 S HA 0.784 5.256 4.470 0.003 0.000 0.270 332 S C -1.638 173.061 174.600 0.165 0.000 1.155 332 S CA -0.957 57.336 58.200 0.154 0.000 0.827 332 S CB 1.466 64.736 63.200 0.117 0.000 1.130 332 S HN 0.316 nan 8.310 nan 0.000 0.467 333 V N 1.910 121.909 119.914 0.142 0.000 2.370 333 V HA 0.420 4.542 4.120 0.003 0.000 0.279 333 V C -0.362 175.891 176.094 0.264 0.000 1.029 333 V CA -0.403 62.028 62.300 0.218 0.000 0.870 333 V CB 0.972 32.904 31.823 0.181 0.000 0.984 333 V HN 1.001 nan 8.190 nan 0.000 0.451 334 D N 4.371 124.923 120.400 0.254 0.000 2.295 334 D HA 0.188 4.830 4.640 0.003 0.000 0.248 334 D C 1.147 177.575 176.300 0.214 0.000 1.154 334 D CA -0.325 53.794 54.000 0.199 0.000 0.857 334 D CB 1.050 41.945 40.800 0.157 0.000 1.117 334 D HN 0.271 nan 8.370 nan 0.000 0.468 335 K N 3.308 123.777 120.400 0.114 0.000 2.044 335 K HA -0.126 4.196 4.320 0.003 0.000 0.210 335 K C 1.755 178.383 176.600 0.047 0.000 1.049 335 K CA 1.126 57.394 56.287 -0.032 0.000 0.927 335 K CB -0.319 32.079 32.500 -0.169 0.000 0.713 335 K HN 0.606 nan 8.250 nan 0.000 0.443 336 L N 0.600 121.851 121.223 0.047 0.000 2.017 336 L HA -0.221 4.120 4.340 0.003 0.000 0.208 336 L C 2.456 179.365 176.870 0.064 0.000 1.073 336 L CA 1.510 56.374 54.840 0.039 0.000 0.745 336 L CB -0.280 41.797 42.059 0.031 0.000 0.894 336 L HN 0.179 nan 8.230 nan 0.000 0.432 337 K N -0.816 119.651 120.400 0.112 0.000 2.057 337 K HA -0.202 4.120 4.320 0.003 0.000 0.206 337 K C 2.039 178.731 176.600 0.153 0.000 1.050 337 K CA 1.460 57.824 56.287 0.129 0.000 0.935 337 K CB -0.275 32.327 32.500 0.169 0.000 0.715 337 K HN 0.100 nan 8.250 nan 0.000 0.439 338 F N 2.872 122.883 119.950 0.101 0.000 2.075 338 F HA -0.216 4.313 4.527 0.003 0.000 0.297 338 F C 1.600 177.416 175.800 0.027 0.000 1.113 338 F CA 1.673 59.726 58.000 0.089 0.000 1.218 338 F CB -0.248 38.802 39.000 0.083 0.000 0.984 338 F HN -0.020 nan 8.300 nan 0.000 0.472 339 D N 0.481 120.836 120.400 -0.075 0.000 2.133 339 D HA -0.229 4.413 4.640 0.003 0.000 0.195 339 D C 2.193 178.400 176.300 -0.156 0.000 0.997 339 D CA 1.567 55.482 54.000 -0.142 0.000 0.840 339 D CB -0.423 40.362 40.800 -0.024 0.000 0.947 339 D HN 0.357 nan 8.370 nan 0.000 0.452 340 K N -0.011 120.324 120.400 -0.107 0.000 2.026 340 K HA -0.131 4.191 4.320 0.003 0.000 0.208 340 K C 2.053 178.558 176.600 -0.158 0.000 1.048 340 K CA 0.676 56.900 56.287 -0.105 0.000 0.929 340 K CB -0.165 32.303 32.500 -0.053 0.000 0.713 340 K HN 0.031 nan 8.250 nan 0.000 0.439 341 L N 0.415 121.543 121.223 -0.159 0.000 2.056 341 L HA -0.129 4.213 4.340 0.003 0.000 0.207 341 L C 2.121 178.821 176.870 -0.283 0.000 1.078 341 L CA 1.636 56.371 54.840 -0.175 0.000 0.749 341 L CB -0.855 41.187 42.059 -0.029 0.000 0.901 341 L HN 0.265 nan 8.230 nan 0.000 0.433 342 Y N 0.525 120.485 120.300 -0.567 0.000 2.165 342 Y HA -0.274 4.278 4.550 0.003 0.000 0.286 342 Y C 2.650 178.322 175.900 -0.380 0.000 1.155 342 Y CA 2.376 60.126 58.100 -0.583 0.000 1.164 342 Y CB -0.237 37.673 38.460 -0.917 0.000 0.978 342 Y HN 0.180 nan 8.280 nan 0.000 0.513 343 K N 0.227 120.461 120.400 -0.277 0.000 2.097 343 K HA -0.221 4.100 4.320 0.003 0.000 0.205 343 K C 2.129 178.501 176.600 -0.381 0.000 1.050 343 K CA 1.722 57.837 56.287 -0.287 0.000 0.938 343 K CB -0.452 31.950 32.500 -0.164 0.000 0.718 343 K HN 0.456 nan 8.250 nan 0.000 0.442 344 M N 1.190 120.545 119.600 -0.409 0.000 2.065 344 M HA -0.125 4.357 4.480 0.003 0.000 0.259 344 M C 1.930 177.712 176.300 -0.863 0.000 1.069 344 M CA 1.563 56.508 55.300 -0.592 0.000 1.110 344 M CB -0.375 31.922 32.600 -0.506 0.000 1.328 344 M HN 0.148 nan 8.290 nan 0.000 0.405 345 L N -0.871 119.979 121.223 -0.623 0.000 2.201 345 L HA -0.124 4.218 4.340 0.003 0.000 0.212 345 L C 2.157 178.906 176.870 -0.202 0.000 1.105 345 L CA 1.635 56.245 54.840 -0.383 0.000 0.775 345 L CB -1.029 40.872 42.059 -0.263 0.000 0.913 345 L HN 0.586 nan 8.230 nan 0.000 0.440 346 T N -5.416 108.892 114.554 -0.410 0.000 3.000 346 T HA 0.093 4.445 4.350 0.003 0.000 0.248 346 T C 1.478 176.024 174.700 -0.255 0.000 1.034 346 T CA 0.044 61.921 62.100 -0.372 0.000 1.060 346 T CB 0.286 68.732 68.868 -0.704 0.000 0.983 346 T HN 0.269 nan 8.240 nan 0.000 0.482 347 E N 0.168 120.195 120.200 -0.287 0.000 2.364 347 E HA 0.268 4.619 4.350 0.003 0.000 0.203 347 E C 1.572 178.040 176.600 -0.220 0.000 0.888 347 E CA -0.131 56.139 56.400 -0.216 0.000 0.989 347 E CB 0.456 30.038 29.700 -0.196 0.000 0.985 347 E HN 0.267 nan 8.360 nan 0.000 0.499 348 I N 0.653 121.033 120.570 -0.316 0.000 2.339 348 I HA -0.089 4.082 4.170 0.003 0.000 0.245 348 I C 0.524 176.521 176.117 -0.200 0.000 1.096 348 I CA 0.958 62.072 61.300 -0.309 0.000 1.408 348 I CB -0.529 37.205 38.000 -0.443 0.000 1.092 348 I HN 0.026 nan 8.210 nan 0.000 0.423 349 Y N 3.198 123.376 120.300 -0.203 0.000 2.627 349 Y HA 0.358 4.910 4.550 0.003 0.000 0.347 349 Y C 0.956 176.785 175.900 -0.119 0.000 1.099 349 Y CA -1.298 56.697 58.100 -0.174 0.000 1.408 349 Y CB -0.765 37.629 38.460 -0.111 0.000 1.247 349 Y HN 0.090 nan 8.280 nan 0.000 0.506 350 T N -2.275 112.285 114.554 0.010 0.000 2.883 350 T HA 0.299 4.651 4.350 0.003 0.000 0.301 350 T C 0.816 175.516 174.700 -0.001 0.000 1.158 350 T CA -0.950 61.121 62.100 -0.049 0.000 1.007 350 T CB 2.256 71.043 68.868 -0.136 0.000 1.186 350 T HN 0.492 nan 8.240 nan 0.000 0.499 351 E N 0.539 120.678 120.200 -0.103 0.000 2.058 351 E HA -0.247 4.104 4.350 0.003 0.000 0.194 351 E C 1.319 177.798 176.600 -0.202 0.000 0.997 351 E CA 1.916 58.272 56.400 -0.073 0.000 0.801 351 E CB -0.181 29.455 29.700 -0.108 0.000 0.746 351 E HN 0.808 nan 8.360 nan 0.000 0.450 352 D N -0.075 120.010 120.400 -0.525 0.000 2.149 352 D HA -0.169 4.472 4.640 0.003 0.000 0.198 352 D C 1.733 177.928 176.300 -0.174 0.000 0.990 352 D CA 1.290 55.037 54.000 -0.421 0.000 0.839 352 D CB -0.097 40.421 40.800 -0.470 0.000 0.948 352 D HN 0.130 nan 8.370 nan 0.000 0.460 353 N N -0.759 117.846 118.700 -0.159 0.000 2.188 353 N HA -0.109 4.632 4.740 0.003 0.000 0.184 353 N C 1.518 176.971 175.510 -0.094 0.000 1.018 353 N CA 0.498 53.477 53.050 -0.119 0.000 0.858 353 N CB -0.387 37.985 38.487 -0.192 0.000 0.989 353 N HN 0.248 nan 8.380 nan 0.000 0.426 354 F N 0.863 120.748 119.950 -0.108 0.000 2.171 354 F HA -0.084 4.445 4.527 0.003 0.000 0.300 354 F C 2.296 178.048 175.800 -0.080 0.000 1.090 354 F CA 0.509 58.388 58.000 -0.201 0.000 1.293 354 F CB -0.512 38.390 39.000 -0.163 0.000 1.013 354 F HN -0.179 nan 8.300 nan 0.000 0.486 355 V N 0.147 120.179 119.914 0.196 0.000 2.332 355 V HA -0.333 3.788 4.120 0.003 0.000 0.248 355 V C 2.225 178.403 176.094 0.140 0.000 1.055 355 V CA 1.897 64.316 62.300 0.197 0.000 1.038 355 V CB -0.624 31.247 31.823 0.081 0.000 0.651 355 V HN 0.302 nan 8.190 nan 0.000 0.450 356 K N -0.813 119.621 120.400 0.058 0.000 2.097 356 K HA -0.137 4.185 4.320 0.003 0.000 0.206 356 K C 2.044 178.583 176.600 -0.101 0.000 1.049 356 K CA 1.598 57.868 56.287 -0.028 0.000 0.933 356 K CB -0.302 32.137 32.500 -0.101 0.000 0.717 356 K HN 0.388 nan 8.250 nan 0.000 0.442 357 F N -0.286 119.551 119.950 -0.187 0.000 2.206 357 F HA -0.051 4.478 4.527 0.003 0.000 0.298 357 F C 1.770 177.507 175.800 -0.105 0.000 1.090 357 F CA 0.926 58.785 58.000 -0.235 0.000 1.323 357 F CB -0.144 38.583 39.000 -0.455 0.000 1.028 357 F HN -0.094 nan 8.300 nan 0.000 0.492 358 F N 0.256 120.357 119.950 0.251 0.000 2.615 358 F HA 0.069 4.598 4.527 0.003 0.000 0.297 358 F C 0.956 176.853 175.800 0.162 0.000 1.124 358 F CA 0.045 58.157 58.000 0.188 0.000 1.451 358 F CB -0.972 38.139 39.000 0.184 0.000 1.103 358 F HN -0.172 nan 8.300 nan 0.000 0.569 359 K N 0.305 120.891 120.400 0.309 0.000 3.150 359 K HA -0.123 4.199 4.320 0.003 0.000 0.267 359 K C -0.567 176.301 176.600 0.447 0.000 1.028 359 K CA 0.504 56.968 56.287 0.295 0.000 0.753 359 K CB -2.133 30.497 32.500 0.216 0.000 1.288 359 K HN 0.222 nan 8.250 nan 0.000 0.473 360 V N -2.850 117.271 119.914 0.344 0.000 3.113 360 V HA 0.716 4.838 4.120 0.003 0.000 0.316 360 V C 0.006 175.947 176.094 -0.255 0.000 1.125 360 V CA -1.463 60.966 62.300 0.215 0.000 1.026 360 V CB 1.899 33.864 31.823 0.237 0.000 1.080 360 V HN 0.144 nan 8.190 nan 0.000 0.444 361 L N 2.689 123.522 121.223 -0.650 0.000 2.375 361 L HA 0.642 4.984 4.340 0.003 0.000 0.271 361 L C -0.121 176.661 176.870 -0.146 0.000 1.107 361 L CA 0.546 54.986 54.840 -0.666 0.000 0.806 361 L CB 0.890 42.429 42.059 -0.865 0.000 1.146 361 L HN 1.089 nan 8.230 nan 0.000 0.447 362 N N 1.546 120.057 118.700 -0.315 0.000 2.927 362 N HA 0.310 5.051 4.740 0.003 0.000 0.248 362 N C -1.383 173.664 175.510 -0.773 0.000 1.443 362 N CA -0.793 51.873 53.050 -0.640 0.000 0.870 362 N CB 1.926 40.305 38.487 -0.179 0.000 1.444 362 N HN 0.693 nan 8.380 nan 0.000 0.519 363 R N 1.160 121.184 120.500 -0.792 0.000 2.698 363 R HA 0.126 4.468 4.340 0.003 0.000 0.266 363 R C 0.301 176.603 176.300 0.004 0.000 1.026 363 R CA -0.026 55.871 56.100 -0.339 0.000 1.102 363 R CB 0.532 30.724 30.300 -0.181 0.000 0.978 363 R HN 0.416 nan 8.270 nan 0.000 0.436 364 K N 0.492 120.918 120.400 0.043 0.000 2.400 364 K HA 0.042 4.364 4.320 0.003 0.000 0.194 364 K C 0.393 177.074 176.600 0.135 0.000 1.033 364 K CA 0.594 56.980 56.287 0.164 0.000 1.021 364 K CB 0.436 33.007 32.500 0.117 0.000 0.808 364 K HN 0.767 nan 8.250 nan 0.000 0.505 365 T N -1.974 112.453 114.554 -0.212 0.000 2.853 365 T HA 0.220 4.572 4.350 0.003 0.000 0.311 365 T C -0.557 173.696 174.700 -0.746 0.000 1.307 365 T CA -0.654 61.076 62.100 -0.617 0.000 1.019 365 T CB 0.886 69.644 68.868 -0.183 0.000 1.264 365 T HN 0.061 nan 8.240 nan 0.000 0.497 366 Y N 2.717 122.440 120.300 -0.961 0.000 2.519 366 Y HA 0.446 4.997 4.550 0.003 0.000 0.287 366 Y C 1.110 176.854 175.900 -0.260 0.000 1.128 366 Y CA 0.879 58.692 58.100 -0.477 0.000 1.282 366 Y CB 0.167 38.487 38.460 -0.232 0.000 1.027 366 Y HN 0.504 nan 8.280 nan 0.000 0.551 367 L N 3.160 124.252 121.223 -0.218 0.000 2.583 367 L HA 0.147 4.488 4.340 0.003 0.000 0.239 367 L C -0.329 176.278 176.870 -0.440 0.000 1.347 367 L CA -0.358 54.231 54.840 -0.418 0.000 1.246 367 L CB -1.205 40.557 42.059 -0.496 0.000 1.496 367 L HN 0.333 nan 8.230 nan 0.000 0.413 368 N N -0.348 118.153 118.700 -0.332 0.000 3.201 368 N HA 0.498 5.239 4.740 0.003 0.000 0.344 368 N C -1.027 174.201 175.510 -0.469 0.000 1.465 368 N CA -0.656 52.242 53.050 -0.253 0.000 0.731 368 N CB 0.935 39.355 38.487 -0.111 0.000 1.677 368 N HN -0.127 nan 8.380 nan 0.000 0.631 369 F N -0.208 119.698 119.950 -0.073 0.000 2.529 369 F HA 0.343 4.872 4.527 0.003 0.000 0.320 369 F C 0.176 175.968 175.800 -0.014 0.000 1.118 369 F CA -0.790 57.097 58.000 -0.188 0.000 0.915 369 F CB 1.579 40.285 39.000 -0.490 0.000 1.161 369 F HN 0.208 nan 8.300 nan 0.000 0.445 370 D N 2.700 123.247 120.400 0.245 0.000 2.423 370 D HA 0.087 4.729 4.640 0.003 0.000 0.238 370 D C 0.583 177.200 176.300 0.528 0.000 1.142 370 D CA 0.307 54.492 54.000 0.309 0.000 0.884 370 D CB 1.291 42.141 40.800 0.083 0.000 1.199 370 D HN 0.449 nan 8.370 nan 0.000 0.438 371 K N 0.363 121.057 120.400 0.491 0.000 2.325 371 K HA 0.361 4.682 4.320 0.003 0.000 0.203 371 K C 0.260 176.976 176.600 0.192 0.000 1.128 371 K CA 0.220 56.720 56.287 0.355 0.000 0.931 371 K CB 0.682 33.317 32.500 0.226 0.000 1.125 371 K HN 0.451 nan 8.250 nan 0.000 0.487 372 A N 0.343 123.241 122.820 0.130 0.000 2.586 372 A HA 0.533 4.855 4.320 0.003 0.000 0.291 372 A C -1.719 175.668 177.584 -0.329 0.000 1.062 372 A CA -0.565 51.192 52.037 -0.468 0.000 0.666 372 A CB 1.389 19.985 19.000 -0.672 0.000 1.281 372 A HN -0.103 nan 8.150 nan 0.000 0.421 373 V N 0.951 120.477 119.914 -0.647 0.000 2.540 373 V HA 0.859 4.981 4.120 0.003 0.000 0.302 373 V C -1.651 174.050 176.094 -0.654 0.000 1.035 373 V CA -0.700 61.336 62.300 -0.441 0.000 0.873 373 V CB 1.087 32.766 31.823 -0.240 0.000 0.992 373 V HN 0.736 nan 8.190 nan 0.000 0.428 374 F N 4.557 124.382 119.950 -0.209 0.000 2.522 374 F HA 0.673 5.201 4.527 0.003 0.000 0.324 374 F C 0.084 175.836 175.800 -0.081 0.000 1.077 374 F CA -0.859 57.079 58.000 -0.105 0.000 0.944 374 F CB 1.879 40.891 39.000 0.021 0.000 1.175 374 F HN 0.359 nan 8.300 nan 0.000 0.468 375 K N 3.418 123.873 120.400 0.092 0.000 2.172 375 K HA 0.714 5.036 4.320 0.003 0.000 0.276 375 K C -0.941 175.592 176.600 -0.113 0.000 1.013 375 K CA -0.294 55.896 56.287 -0.161 0.000 0.913 375 K CB 0.569 32.965 32.500 -0.174 0.000 1.055 375 K HN 0.640 nan 8.250 nan 0.000 0.461 376 I N -0.601 119.838 120.570 -0.219 0.000 3.279 376 I HA 0.636 4.807 4.170 0.003 0.000 0.315 376 I C -1.268 174.735 176.117 -0.190 0.000 1.187 376 I CA -1.121 60.073 61.300 -0.177 0.000 0.953 376 I CB 2.439 40.411 38.000 -0.046 0.000 1.279 376 I HN 0.486 nan 8.210 nan 0.000 0.465 377 N N 2.090 120.700 118.700 -0.149 0.000 2.621 377 N HA 0.388 5.130 4.740 0.003 0.000 0.271 377 N C -0.303 175.134 175.510 -0.122 0.000 1.181 377 N CA -0.734 52.237 53.050 -0.131 0.000 0.805 377 N CB 1.240 39.666 38.487 -0.102 0.000 1.351 377 N HN 0.842 nan 8.380 nan 0.000 0.539 378 I N 0.199 120.644 120.570 -0.208 0.000 3.793 378 I HA 0.163 4.335 4.170 0.003 0.000 0.315 378 I C 0.438 176.463 176.117 -0.154 0.000 1.275 378 I CA -0.061 61.053 61.300 -0.309 0.000 1.214 378 I CB 0.231 37.721 38.000 -0.851 0.000 1.018 378 I HN 0.064 nan 8.210 nan 0.000 0.439 379 V N 1.728 121.582 119.914 -0.100 0.000 2.358 379 V HA -0.009 4.113 4.120 0.003 0.000 0.246 379 V C -1.192 174.897 176.094 -0.008 0.000 1.047 379 V CA 1.137 63.409 62.300 -0.047 0.000 1.035 379 V CB -1.769 30.032 31.823 -0.037 0.000 0.658 379 V HN 0.403 nan 8.190 nan 0.000 0.452 380 P HA 0.102 nan 4.420 nan 0.000 0.271 380 P C 0.430 177.750 177.300 0.033 0.000 1.220 380 P CA 0.270 63.377 63.100 0.012 0.000 0.768 380 P CB 0.370 32.073 31.700 0.005 0.000 0.848 381 K N 1.868 122.289 120.400 0.036 0.000 2.283 381 K HA -0.073 4.248 4.320 0.003 0.000 0.202 381 K C 1.420 178.047 176.600 0.044 0.000 1.048 381 K CA 1.219 57.533 56.287 0.045 0.000 0.948 381 K CB -0.353 32.173 32.500 0.043 0.000 0.742 381 K HN 0.380 nan 8.250 nan 0.000 0.458 382 V N -1.348 118.589 119.914 0.037 0.000 3.380 382 V HA -0.047 4.074 4.120 0.003 0.000 0.268 382 V C 1.017 177.142 176.094 0.051 0.000 1.168 382 V CA 1.239 63.561 62.300 0.037 0.000 1.156 382 V CB -0.349 31.489 31.823 0.025 0.000 0.785 382 V HN 0.173 nan 8.190 nan 0.000 0.487 383 N N -1.066 117.674 118.700 0.066 0.000 2.545 383 N HA 0.230 4.972 4.740 0.003 0.000 0.190 383 N C -0.285 175.337 175.510 0.188 0.000 1.043 383 N CA 0.543 53.658 53.050 0.109 0.000 0.879 383 N CB 0.617 39.146 38.487 0.070 0.000 1.210 383 N HN 0.719 nan 8.380 nan 0.000 0.437 384 Y N -0.047 120.209 120.300 -0.074 0.000 2.521 384 Y HA 0.403 4.955 4.550 0.003 0.000 0.332 384 Y C -1.235 174.586 175.900 -0.132 0.000 1.121 384 Y CA -0.868 57.116 58.100 -0.193 0.000 1.037 384 Y CB 1.306 39.514 38.460 -0.420 0.000 1.330 384 Y HN -0.031 nan 8.280 nan 0.000 0.452 385 T N 2.259 116.620 114.554 -0.322 0.000 2.901 385 T HA 0.432 4.784 4.350 0.003 0.000 0.293 385 T C 0.812 175.330 174.700 -0.304 0.000 1.084 385 T CA -0.753 61.252 62.100 -0.158 0.000 1.008 385 T CB 1.446 70.290 68.868 -0.040 0.000 1.170 385 T HN 0.667 nan 8.240 nan 0.000 0.509 386 I N -0.154 120.278 120.570 -0.229 0.000 2.194 386 I HA -0.189 3.982 4.170 0.003 0.000 0.246 386 I C 1.697 177.488 176.117 -0.545 0.000 1.093 386 I CA 1.779 62.823 61.300 -0.427 0.000 1.355 386 I CB -0.331 37.268 38.000 -0.669 0.000 1.046 386 I HN 0.683 nan 8.210 nan 0.000 0.413 387 Y N -0.457 119.816 120.300 -0.044 0.000 2.448 387 Y HA -0.032 4.519 4.550 0.003 0.000 0.289 387 Y C 1.759 177.634 175.900 -0.041 0.000 1.114 387 Y CA 0.442 58.535 58.100 -0.011 0.000 1.235 387 Y CB -0.076 38.389 38.460 0.009 0.000 1.045 387 Y HN 0.129 nan 8.280 nan 0.000 0.554 388 D N -1.451 118.933 120.400 -0.027 0.000 2.474 388 D HA 0.228 4.870 4.640 0.003 0.000 0.213 388 D C 1.578 177.729 176.300 -0.248 0.000 1.120 388 D CA 0.918 54.882 54.000 -0.060 0.000 0.836 388 D CB 0.585 41.381 40.800 -0.007 0.000 1.019 388 D HN 0.297 nan 8.370 nan 0.000 0.507 389 G N 1.583 109.986 108.800 -0.662 0.000 2.583 389 G HA2 -0.384 3.578 3.960 0.003 0.000 0.292 389 G HA3 -0.384 3.578 3.960 0.003 0.000 0.292 389 G C 0.703 175.059 174.900 -0.907 0.000 1.203 389 G CA 0.287 44.568 45.100 -1.365 0.000 0.987 389 G HN 0.210 nan 8.290 nan 0.000 0.554 390 F N 1.920 121.762 119.950 -0.181 0.000 2.512 390 F HA 0.205 4.734 4.527 0.003 0.000 0.296 390 F C 1.902 177.741 175.800 0.065 0.000 1.110 390 F CA 0.896 58.944 58.000 0.081 0.000 1.446 390 F CB -0.000 39.160 39.000 0.267 0.000 1.092 390 F HN 0.145 nan 8.300 nan 0.000 0.554 391 N N 2.216 121.053 118.700 0.229 0.000 3.178 391 N HA 0.110 4.851 4.740 0.003 0.000 0.300 391 N C -0.390 175.176 175.510 0.092 0.000 1.242 391 N CA 0.114 53.272 53.050 0.180 0.000 1.192 391 N CB -0.191 38.421 38.487 0.208 0.000 1.463 391 N HN 0.191 nan 8.380 nan 0.000 0.539 392 L N 1.650 122.922 121.223 0.081 0.000 2.584 392 L HA -0.014 4.327 4.340 0.003 0.000 0.272 392 L C 1.439 178.334 176.870 0.042 0.000 1.195 392 L CA -0.072 54.797 54.840 0.049 0.000 0.920 392 L CB 0.034 42.124 42.059 0.052 0.000 1.173 392 L HN 0.257 nan 8.230 nan 0.000 0.489 393 R N 3.986 124.506 120.500 0.033 0.000 2.734 393 R HA 0.055 4.397 4.340 0.003 0.000 0.266 393 R C 0.116 176.427 176.300 0.018 0.000 1.044 393 R CA -0.517 55.597 56.100 0.023 0.000 1.128 393 R CB 0.114 30.426 30.300 0.019 0.000 1.010 393 R HN 0.711 nan 8.270 nan 0.000 0.461 394 N N -0.340 118.367 118.700 0.011 0.000 2.735 394 N HA -0.183 4.559 4.740 0.003 0.000 0.248 394 N C -0.849 174.669 175.510 0.013 0.000 1.083 394 N CA 1.823 54.878 53.050 0.009 0.000 0.703 394 N CB -1.282 37.208 38.487 0.006 0.000 1.005 394 N HN 0.964 nan 8.380 nan 0.000 0.550 395 T N -3.967 110.597 114.554 0.018 0.000 2.787 395 T HA 0.367 4.719 4.350 0.003 0.000 0.297 395 T C 1.110 175.824 174.700 0.023 0.000 1.221 395 T CA -0.411 61.702 62.100 0.022 0.000 1.006 395 T CB 1.122 70.008 68.868 0.031 0.000 1.328 395 T HN 0.019 nan 8.240 nan 0.000 0.509 396 N N 0.519 119.233 118.700 0.024 0.000 2.573 396 N HA -0.037 4.705 4.740 0.003 0.000 0.187 396 N C 1.298 176.829 175.510 0.035 0.000 1.107 396 N CA 0.617 53.681 53.050 0.023 0.000 0.918 396 N CB -0.479 38.020 38.487 0.020 0.000 0.966 396 N HN 0.697 nan 8.380 nan 0.000 0.448 397 L N -0.440 120.812 121.223 0.049 0.000 2.567 397 L HA 0.286 4.628 4.340 0.003 0.000 0.225 397 L C 2.431 179.346 176.870 0.076 0.000 1.119 397 L CA 0.200 55.086 54.840 0.077 0.000 0.871 397 L CB -0.155 41.965 42.059 0.102 0.000 1.036 397 L HN 0.100 nan 8.230 nan 0.000 0.459 398 A N 0.874 123.720 122.820 0.044 0.000 1.898 398 A HA 0.132 4.454 4.320 0.003 0.000 0.216 398 A C 1.462 179.038 177.584 -0.013 0.000 1.181 398 A CA 1.259 53.311 52.037 0.025 0.000 0.620 398 A CB -0.284 18.723 19.000 0.011 0.000 0.819 398 A HN 0.331 nan 8.150 nan 0.000 0.442 399 A N -1.664 121.140 122.820 -0.027 0.000 2.279 399 A HA 0.520 4.841 4.320 0.003 0.000 0.303 399 A C 0.529 178.050 177.584 -0.105 0.000 1.108 399 A CA 0.004 51.989 52.037 -0.087 0.000 0.830 399 A CB -0.201 18.763 19.000 -0.060 0.000 1.106 399 A HN 0.642 nan 8.150 nan 0.000 0.493 400 N N -0.705 117.848 118.700 -0.244 0.000 2.708 400 N HA -0.236 4.506 4.740 0.003 0.000 0.249 400 N C -0.723 174.774 175.510 -0.021 0.000 1.097 400 N CA 0.774 53.694 53.050 -0.216 0.000 0.710 400 N CB -1.560 36.927 38.487 0.001 0.000 1.032 400 N HN 0.800 nan 8.380 nan 0.000 0.551 401 F N -2.829 117.205 119.950 0.140 0.000 3.093 401 F HA -0.293 4.236 4.527 0.003 0.000 0.287 401 F C 1.253 177.209 175.800 0.260 0.000 0.882 401 F CA 0.449 58.570 58.000 0.200 0.000 1.063 401 F CB -2.098 37.009 39.000 0.179 0.000 1.097 401 F HN 0.300 nan 8.300 nan 0.000 0.604 402 N N 0.665 119.526 118.700 0.268 0.000 2.272 402 N HA -0.112 4.629 4.740 0.003 0.000 0.185 402 N C 2.173 177.783 175.510 0.167 0.000 1.014 402 N CA 1.340 54.502 53.050 0.187 0.000 0.870 402 N CB -0.468 38.080 38.487 0.102 0.000 0.975 402 N HN 0.633 nan 8.380 nan 0.000 0.433 403 G N 0.382 109.318 108.800 0.227 0.000 2.422 403 G HA2 -0.215 3.747 3.960 0.003 0.000 0.218 403 G HA3 -0.215 3.747 3.960 0.003 0.000 0.218 403 G C 1.366 176.405 174.900 0.232 0.000 1.140 403 G CA 0.318 45.572 45.100 0.256 0.000 0.775 403 G HN 0.379 nan 8.290 nan 0.000 0.545 404 Q N -0.185 119.776 119.800 0.268 0.000 2.425 404 Q HA 0.060 4.402 4.340 0.003 0.000 0.204 404 Q C 0.545 176.441 176.000 -0.175 0.000 0.933 404 Q CA -0.379 55.504 55.803 0.133 0.000 0.939 404 Q CB 0.189 29.162 28.738 0.391 0.000 1.044 404 Q HN 0.282 nan 8.270 nan 0.000 0.513 405 N N 1.618 120.213 118.700 -0.174 0.000 2.402 405 N HA -0.041 4.701 4.740 0.003 0.000 0.259 405 N C 0.767 175.938 175.510 -0.565 0.000 1.167 405 N CA 0.358 53.030 53.050 -0.631 0.000 0.949 405 N CB 1.103 39.369 38.487 -0.368 0.000 1.212 405 N HN 0.151 nan 8.380 nan 0.000 0.493 406 T N 0.538 114.587 114.554 -0.842 0.000 3.051 406 T HA -0.047 4.304 4.350 0.003 0.000 0.269 406 T C 1.111 175.589 174.700 -0.370 0.000 1.127 406 T CA 1.047 62.662 62.100 -0.807 0.000 1.107 406 T CB 0.071 68.233 68.868 -1.176 0.000 0.898 406 T HN 0.523 nan 8.240 nan 0.000 0.517 407 E N 0.494 120.489 120.200 -0.343 0.000 2.102 407 E HA 0.181 4.533 4.350 0.003 0.000 0.190 407 E C 2.080 178.600 176.600 -0.133 0.000 0.971 407 E CA 0.617 56.896 56.400 -0.201 0.000 0.821 407 E CB -0.028 29.549 29.700 -0.204 0.000 0.777 407 E HN 0.504 nan 8.360 nan 0.000 0.460 408 I N 1.216 121.699 120.570 -0.145 0.000 2.233 408 I HA -0.157 4.015 4.170 0.003 0.000 0.243 408 I C 1.489 177.585 176.117 -0.034 0.000 1.093 408 I CA 0.694 61.951 61.300 -0.073 0.000 1.380 408 I CB 0.004 37.971 38.000 -0.055 0.000 1.067 408 I HN -0.007 nan 8.210 nan 0.000 0.413 409 N N 1.788 120.475 118.700 -0.020 0.000 2.758 409 N HA -0.026 4.715 4.740 0.003 0.000 0.293 409 N C 1.016 176.577 175.510 0.085 0.000 1.273 409 N CA -0.124 52.953 53.050 0.044 0.000 1.022 409 N CB -0.479 38.073 38.487 0.108 0.000 1.334 409 N HN 0.273 nan 8.380 nan 0.000 0.519 410 N N 0.368 119.084 118.700 0.027 0.000 2.272 410 N HA -0.192 4.550 4.740 0.003 0.000 0.185 410 N C 1.006 176.524 175.510 0.014 0.000 1.014 410 N CA 0.874 53.946 53.050 0.037 0.000 0.870 410 N CB -0.105 38.379 38.487 -0.006 0.000 0.975 410 N HN 0.295 nan 8.380 nan 0.000 0.433 411 M N 0.581 120.165 119.600 -0.027 0.000 2.460 411 M HA -0.013 4.469 4.480 0.003 0.000 0.263 411 M C 0.541 176.754 176.300 -0.146 0.000 1.071 411 M CA 0.881 56.145 55.300 -0.061 0.000 1.096 411 M CB -1.145 31.428 32.600 -0.045 0.000 1.408 411 M HN 0.218 nan 8.290 nan 0.000 0.463 412 N N -1.107 117.421 118.700 -0.287 0.000 2.280 412 N HA 0.125 4.867 4.740 0.003 0.000 0.192 412 N C -0.993 173.873 175.510 -1.074 0.000 1.109 412 N CA 0.021 52.682 53.050 -0.649 0.000 0.855 412 N CB 0.507 38.491 38.487 -0.839 0.000 0.974 412 N HN 0.043 nan 8.380 nan 0.000 0.482 413 F N -0.936 118.897 119.950 -0.194 0.000 2.569 413 F HA 0.427 4.956 4.527 0.003 0.000 0.312 413 F C -0.320 175.455 175.800 -0.042 0.000 1.109 413 F CA -0.931 56.944 58.000 -0.207 0.000 0.919 413 F CB 2.062 40.731 39.000 -0.552 0.000 1.211 413 F HN -0.355 nan 8.300 nan 0.000 0.446 414 T N 2.314 117.009 114.554 0.235 0.000 2.864 414 T HA 0.226 4.578 4.350 0.003 0.000 0.299 414 T C -0.587 174.247 174.700 0.223 0.000 1.011 414 T CA -0.856 61.346 62.100 0.169 0.000 0.975 414 T CB 1.057 69.957 68.868 0.052 0.000 0.962 414 T HN 0.490 nan 8.240 nan 0.000 0.448 415 K N 3.953 124.468 120.400 0.190 0.000 2.383 415 K HA 0.273 4.594 4.320 0.003 0.000 0.286 415 K C 0.541 177.024 176.600 -0.194 0.000 1.051 415 K CA -0.218 55.985 56.287 -0.139 0.000 0.974 415 K CB 0.328 32.703 32.500 -0.208 0.000 0.968 415 K HN 0.553 nan 8.250 nan 0.000 0.475 416 L N 3.239 124.270 121.223 -0.319 0.000 2.408 416 L HA 0.200 4.541 4.340 0.003 0.000 0.215 416 L C 0.569 177.266 176.870 -0.289 0.000 1.081 416 L CA 0.207 54.882 54.840 -0.274 0.000 0.840 416 L CB 0.128 41.926 42.059 -0.434 0.000 1.002 416 L HN 0.575 nan 8.230 nan 0.000 0.468 417 K N 0.045 120.165 120.400 -0.466 0.000 2.569 417 K HA 0.271 4.592 4.320 0.003 0.000 0.259 417 K C -1.461 174.681 176.600 -0.764 0.000 0.932 417 K CA -0.586 55.411 56.287 -0.483 0.000 0.833 417 K CB 1.865 34.136 32.500 -0.381 0.000 1.340 417 K HN -0.178 nan 8.250 nan 0.000 0.429 418 N N 3.169 121.535 118.700 -0.557 0.000 2.456 418 N HA 0.318 5.060 4.740 0.003 0.000 0.288 418 N C -0.162 175.070 175.510 -0.464 0.000 1.059 418 N CA -0.191 52.560 53.050 -0.500 0.000 0.946 418 N CB 0.723 39.062 38.487 -0.246 0.000 1.150 418 N HN 0.427 nan 8.380 nan 0.000 0.479 419 F N -0.466 119.442 119.950 -0.070 0.000 2.653 419 F HA 0.149 4.678 4.527 0.003 0.000 0.288 419 F C 1.354 177.123 175.800 -0.052 0.000 1.121 419 F CA -0.022 57.902 58.000 -0.127 0.000 1.384 419 F CB -0.370 38.596 39.000 -0.058 0.000 1.115 419 F HN 0.172 nan 8.300 nan 0.000 0.599 420 T N 0.675 115.389 114.554 0.267 0.000 2.908 420 T HA 0.344 4.696 4.350 0.003 0.000 0.301 420 T C 1.307 176.096 174.700 0.147 0.000 1.019 420 T CA 1.218 63.488 62.100 0.283 0.000 1.152 420 T CB 0.208 69.160 68.868 0.140 0.000 0.966 420 T HN 0.632 nan 8.240 nan 0.000 0.540 421 G N 2.373 111.289 108.800 0.194 0.000 2.199 421 G HA2 -0.243 3.719 3.960 0.003 0.000 0.254 421 G HA3 -0.243 3.719 3.960 0.003 0.000 0.254 421 G C 0.782 175.712 174.900 0.049 0.000 0.982 421 G CA 0.271 45.423 45.100 0.086 0.000 0.632 421 G HN 0.668 nan 8.290 nan 0.000 0.529 422 L N -0.288 120.920 121.223 -0.024 0.000 2.477 422 L HA 0.380 4.721 4.340 0.003 0.000 0.220 422 L C 1.668 178.428 176.870 -0.183 0.000 1.106 422 L CA -0.308 54.445 54.840 -0.146 0.000 0.851 422 L CB -0.244 41.680 42.059 -0.225 0.000 0.994 422 L HN 0.177 nan 8.230 nan 0.000 0.462 423 F N 0.000 119.927 119.950 -0.039 0.000 2.286 423 F HA 0.000 4.529 4.527 0.003 0.000 0.279 423 F CA 0.000 57.968 58.000 -0.054 0.000 1.383 423 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574