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 1oj7_1_C DATA FIRST_RESID -2 DATA SEQUENCE KAGLNNFNLH TPTRILFGKG AIAGLREQIP HDARVLITYG GGSVKKTGVL DATA SEQUENCE DQVLDALKGM DVLEFGGIEP NPAYETLMNA VKLVREQKVT FLLAVGGGSV DATA SEQUENCE LDGTKFIAAA ANYPENIDPW HILQTGGKEI KSAIPMGCVL TLPATGSESN DATA SEQUENCE AGAVISRKTT GDKQAFHSAH VQPVFAVLDP VYTYTLPPRQ VANGVVDAFV DATA SEQUENCE HTVEQYVTKP VDAKIHDRFA EGILLTLIED GPKALKEPEN YDVRANVMWA DATA SEQUENCE ATQALNGLIG AGVPQDWATH MLGHELTAMH GLDHAQTLAI VLPALWNEKR DATA SEQUENCE DTKRAKLLQY AERVWNITEG SDDERIDAAI AATRNFFEQL GVPTHLSDYG DATA SEQUENCE LDGSSIPALL KKLEEHGMTQ LGENHDITLD VSRRIYEAAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 K HA 0.000 nan 4.320 nan 0.000 0.191 -2 K C 0.000 176.583 176.600 -0.029 0.000 0.988 -2 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 -2 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 -1 A N 0.925 123.725 122.820 -0.033 0.000 2.267 -1 A HA 0.757 5.077 4.320 0.000 0.000 0.271 -1 A C 0.337 177.903 177.584 -0.030 0.000 1.131 -1 A CA 0.446 52.466 52.037 -0.028 0.000 0.818 -1 A CB 0.122 19.105 19.000 -0.028 0.000 1.118 -1 A HN 0.705 nan 8.150 nan 0.000 0.501 0 G N -1.534 107.252 108.800 -0.023 0.000 2.471 0 G HA2 0.524 4.484 3.960 0.000 0.000 0.332 0 G HA3 0.524 4.484 3.960 0.000 0.000 0.332 0 G C -0.402 174.483 174.900 -0.024 0.000 1.176 0 G CA -0.947 44.140 45.100 -0.022 0.000 0.949 0 G HN 0.697 nan 8.290 nan 0.000 0.488 1 L N 1.380 122.589 121.223 -0.023 0.000 2.540 1 L HA -0.005 4.335 4.340 0.000 0.000 0.276 1 L C 0.243 177.137 176.870 0.039 0.000 1.212 1 L CA -0.438 54.400 54.840 -0.004 0.000 0.893 1 L CB 0.159 42.245 42.059 0.044 0.000 1.138 1 L HN 0.414 nan 8.230 nan 0.000 0.491 2 N N 2.459 121.197 118.700 0.063 0.000 2.503 2 N HA 0.090 4.830 4.740 0.000 0.000 0.267 2 N C -0.246 175.354 175.510 0.150 0.000 1.214 2 N CA -0.406 52.696 53.050 0.086 0.000 0.959 2 N CB 0.296 38.833 38.487 0.083 0.000 1.142 2 N HN 0.440 nan 8.380 nan 0.000 0.455 3 N N 0.538 119.283 118.700 0.075 0.000 2.407 3 N HA 0.151 4.891 4.740 0.000 0.000 0.250 3 N C -0.544 175.043 175.510 0.129 0.000 1.236 3 N CA 0.354 53.410 53.050 0.010 0.000 0.879 3 N CB 0.008 38.479 38.487 -0.027 0.000 1.088 3 N HN 0.422 nan 8.380 nan 0.000 0.450 4 F N -1.206 118.762 119.950 0.031 0.000 2.664 4 F HA 0.571 5.098 4.527 0.000 0.000 0.317 4 F C -0.711 175.112 175.800 0.039 0.000 1.108 4 F CA -1.297 56.728 58.000 0.041 0.000 0.957 4 F CB 1.445 40.481 39.000 0.061 0.000 1.365 4 F HN 0.180 nan 8.300 nan 0.000 0.475 5 N N 2.241 121.142 118.700 0.335 0.000 2.573 5 N HA 0.369 5.110 4.740 0.000 0.000 0.262 5 N C -2.306 173.385 175.510 0.302 0.000 1.029 5 N CA -0.244 52.936 53.050 0.217 0.000 0.882 5 N CB 1.531 40.086 38.487 0.112 0.000 1.204 5 N HN 0.832 nan 8.380 nan 0.000 0.519 6 L N 4.227 125.670 121.223 0.368 0.000 2.287 6 L HA 0.475 4.816 4.340 0.000 0.000 0.287 6 L C -1.043 175.991 176.870 0.272 0.000 1.022 6 L CA -0.417 54.602 54.840 0.297 0.000 0.814 6 L CB 0.759 43.014 42.059 0.327 0.000 1.217 6 L HN 0.592 nan 8.230 nan 0.000 0.420 7 H N 3.373 122.499 119.070 0.094 0.000 3.108 7 H HA 0.413 4.969 4.556 0.000 0.000 0.329 7 H C -1.286 174.075 175.328 0.055 0.000 0.978 7 H CA -0.228 55.862 56.048 0.070 0.000 1.413 7 H CB 1.413 31.211 29.762 0.059 0.000 1.670 7 H HN 0.675 nan 8.280 nan 0.000 0.512 8 T N 3.199 117.658 114.554 -0.158 0.000 3.317 8 T HA 0.205 4.556 4.350 0.000 0.000 0.361 8 T C -2.018 172.560 174.700 -0.203 0.000 1.499 8 T CA -1.270 60.731 62.100 -0.164 0.000 1.529 8 T CB 1.044 69.886 68.868 -0.043 0.000 0.997 8 T HN 0.505 nan 8.240 nan 0.000 0.624 9 P HA 0.123 nan 4.420 nan 0.000 0.245 9 P C 0.111 177.377 177.300 -0.057 0.000 1.206 9 P CA -0.024 62.942 63.100 -0.222 0.000 0.781 9 P CB 0.002 31.497 31.700 -0.341 0.000 0.994 10 T N 2.259 116.788 114.554 -0.042 0.000 2.769 10 T HA 0.091 4.441 4.350 0.000 0.000 0.293 10 T C 0.471 175.228 174.700 0.095 0.000 0.931 10 T CA -0.093 62.027 62.100 0.033 0.000 1.139 10 T CB 0.518 69.397 68.868 0.018 0.000 0.881 10 T HN 0.104 nan 8.240 nan 0.000 0.532 11 R N 3.811 124.402 120.500 0.152 0.000 2.537 11 R HA 0.169 4.509 4.340 0.000 0.000 0.280 11 R C -0.407 176.024 176.300 0.219 0.000 1.058 11 R CA -0.324 55.883 56.100 0.178 0.000 1.057 11 R CB 0.216 30.630 30.300 0.190 0.000 0.973 11 R HN 0.449 nan 8.270 nan 0.000 0.438 12 I N 5.988 126.681 120.570 0.205 0.000 2.354 12 I HA 0.196 4.366 4.170 0.000 0.000 0.292 12 I C -0.566 175.667 176.117 0.193 0.000 0.989 12 I CA -0.909 60.539 61.300 0.246 0.000 1.188 12 I CB 1.308 39.508 38.000 0.334 0.000 1.342 12 I HN 0.522 nan 8.210 nan 0.000 0.457 13 L N 7.586 128.916 121.223 0.179 0.000 2.283 13 L HA 0.376 4.716 4.340 0.000 0.000 0.281 13 L C -0.466 176.477 176.870 0.120 0.000 1.033 13 L CA -0.018 54.884 54.840 0.103 0.000 0.848 13 L CB 0.553 42.628 42.059 0.027 0.000 1.226 13 L HN 0.308 nan 8.230 nan 0.000 0.429 14 F N 2.749 122.673 119.950 -0.043 0.000 2.443 14 F HA 0.829 5.356 4.527 0.000 0.000 0.335 14 F C 0.712 176.465 175.800 -0.079 0.000 1.104 14 F CA 0.198 58.150 58.000 -0.080 0.000 1.013 14 F CB 1.520 40.392 39.000 -0.214 0.000 1.136 14 F HN 0.547 nan 8.300 nan 0.000 0.470 15 G N 4.257 112.759 108.800 -0.498 0.000 2.355 15 G HA2 -0.028 3.932 3.960 0.000 0.000 0.619 15 G HA3 -0.028 3.932 3.960 0.000 0.000 0.619 15 G C -1.480 173.295 174.900 -0.208 0.000 1.337 15 G CA -1.170 43.799 45.100 -0.218 0.000 0.993 15 G HN 0.812 nan 8.290 nan 0.000 0.599 16 K N 0.343 120.693 120.400 -0.083 0.000 2.453 16 K HA 0.413 4.734 4.320 0.000 0.000 0.280 16 K C 1.424 177.911 176.600 -0.189 0.000 1.045 16 K CA 1.329 57.501 56.287 -0.191 0.000 1.059 16 K CB -0.205 32.109 32.500 -0.311 0.000 0.901 16 K HN 2.417 nan 8.250 nan 0.000 0.475 17 G N 2.901 111.573 108.800 -0.212 0.000 2.179 17 G HA2 -0.344 3.617 3.960 0.000 0.000 0.257 17 G HA3 -0.344 3.617 3.960 0.000 0.000 0.257 17 G C 0.699 175.532 174.900 -0.111 0.000 1.010 17 G CA 0.496 45.516 45.100 -0.133 0.000 0.736 17 G HN 0.819 nan 8.290 nan 0.000 0.513 18 A N -0.673 122.059 122.820 -0.147 0.000 2.172 18 A HA 0.278 4.598 4.320 0.000 0.000 0.216 18 A C 2.152 179.699 177.584 -0.063 0.000 1.154 18 A CA 1.676 53.653 52.037 -0.099 0.000 0.701 18 A CB -0.172 18.761 19.000 -0.112 0.000 0.789 18 A HN 1.084 nan 8.150 nan 0.000 0.465 19 I N -0.218 120.332 120.570 -0.033 0.000 2.657 19 I HA -0.226 3.944 4.170 0.000 0.000 0.261 19 I C 2.458 178.564 176.117 -0.018 0.000 1.212 19 I CA 0.995 62.304 61.300 0.016 0.000 1.453 19 I CB -0.111 37.949 38.000 0.099 0.000 1.092 19 I HN 0.331 nan 8.210 nan 0.000 0.452 20 A N -0.043 122.757 122.820 -0.033 0.000 2.076 20 A HA -0.100 4.220 4.320 0.000 0.000 0.220 20 A C 2.298 179.846 177.584 -0.059 0.000 1.160 20 A CA 1.501 53.514 52.037 -0.039 0.000 0.653 20 A CB -1.336 17.640 19.000 -0.040 0.000 0.801 20 A HN 0.482 nan 8.150 nan 0.000 0.455 21 G N -1.098 107.654 108.800 -0.081 0.000 2.985 21 G HA2 0.155 4.115 3.960 0.000 0.000 0.209 21 G HA3 0.155 4.115 3.960 0.000 0.000 0.209 21 G C 1.292 176.079 174.900 -0.188 0.000 1.165 21 G CA 0.263 45.293 45.100 -0.117 0.000 0.776 21 G HN 0.414 nan 8.290 nan 0.000 0.541 22 L N -0.289 120.830 121.223 -0.174 0.000 2.012 22 L HA -0.095 4.245 4.340 0.000 0.000 0.210 22 L C 3.140 179.877 176.870 -0.222 0.000 1.073 22 L CA 1.169 55.866 54.840 -0.239 0.000 0.748 22 L CB -0.211 41.798 42.059 -0.083 0.000 0.891 22 L HN 0.193 nan 8.230 nan 0.000 0.431 23 R N -0.291 120.131 120.500 -0.130 0.000 2.120 23 R HA -0.166 4.174 4.340 0.000 0.000 0.234 23 R C 1.879 178.118 176.300 -0.101 0.000 1.123 23 R CA 1.208 57.250 56.100 -0.097 0.000 0.975 23 R CB -0.104 30.166 30.300 -0.049 0.000 0.866 23 R HN 0.471 nan 8.270 nan 0.000 0.446 24 E N -0.165 119.967 120.200 -0.114 0.000 2.481 24 E HA -0.091 4.259 4.350 0.000 0.000 0.195 24 E C 1.384 177.910 176.600 -0.123 0.000 1.047 24 E CA 0.343 56.687 56.400 -0.094 0.000 0.867 24 E CB 0.367 30.020 29.700 -0.079 0.000 0.858 24 E HN 0.267 nan 8.360 nan 0.000 0.513 25 Q N -0.393 119.275 119.800 -0.219 0.000 2.352 25 Q HA 0.191 4.531 4.340 0.000 0.000 0.212 25 Q C 0.637 176.547 176.000 -0.151 0.000 0.888 25 Q CA 0.305 55.965 55.803 -0.237 0.000 0.934 25 Q CB 1.077 29.423 28.738 -0.653 0.000 1.093 25 Q HN 0.274 nan 8.270 nan 0.000 0.523 26 I N 2.444 122.873 120.570 -0.235 0.000 2.412 26 I HA 0.255 4.425 4.170 0.000 0.000 0.296 26 I C -2.204 173.800 176.117 -0.189 0.000 0.987 26 I CA -2.384 58.679 61.300 -0.395 0.000 1.180 26 I CB 1.555 39.242 38.000 -0.522 0.000 1.340 26 I HN -0.224 nan 8.210 nan 0.000 0.455 27 P HA -0.083 nan 4.420 nan 0.000 0.264 27 P C 0.720 178.032 177.300 0.019 0.000 1.183 27 P CA 0.254 63.353 63.100 -0.002 0.000 0.763 27 P CB 0.333 32.060 31.700 0.046 0.000 0.807 28 H N 2.264 121.311 119.070 -0.038 0.000 2.353 28 H HA -0.201 4.355 4.556 0.000 0.000 0.298 28 H C 0.127 175.443 175.328 -0.019 0.000 1.103 28 H CA 1.821 57.850 56.048 -0.031 0.000 1.293 28 H CB 0.311 30.061 29.762 -0.019 0.000 1.372 28 H HN 0.373 nan 8.280 nan 0.000 0.501 29 D N -0.031 120.366 120.400 -0.005 0.000 2.424 29 D HA 0.236 4.876 4.640 0.000 0.000 0.220 29 D C -0.041 176.251 176.300 -0.014 0.000 1.150 29 D CA 0.105 54.076 54.000 -0.048 0.000 0.831 29 D CB 0.339 41.153 40.800 0.023 0.000 0.981 29 D HN 0.364 nan 8.370 nan 0.000 0.500 30 A N 0.883 123.699 122.820 -0.006 0.000 2.511 30 A HA 0.147 4.467 4.320 0.000 0.000 0.242 30 A C 0.604 178.208 177.584 0.034 0.000 1.069 30 A CA -0.129 51.930 52.037 0.037 0.000 0.763 30 A CB 0.175 19.197 19.000 0.036 0.000 1.001 30 A HN 0.141 nan 8.150 nan 0.000 0.498 31 R N 2.765 123.302 120.500 0.062 0.000 2.196 31 R HA 0.438 4.778 4.340 0.000 0.000 0.340 31 R C -1.217 175.145 176.300 0.103 0.000 1.043 31 R CA -0.259 55.877 56.100 0.059 0.000 0.883 31 R CB 0.285 30.612 30.300 0.045 0.000 1.078 31 R HN 0.497 nan 8.270 nan 0.000 0.462 32 V N 6.248 126.226 119.914 0.106 0.000 2.439 32 V HA 0.255 4.375 4.120 0.000 0.000 0.282 32 V C -0.319 175.856 176.094 0.134 0.000 1.039 32 V CA -0.845 61.554 62.300 0.165 0.000 0.913 32 V CB 1.407 33.325 31.823 0.157 0.000 0.983 32 V HN 0.584 nan 8.190 nan 0.000 0.460 33 L N 6.761 128.068 121.223 0.139 0.000 2.280 33 L HA 0.578 4.918 4.340 0.000 0.000 0.287 33 L C -0.321 176.641 176.870 0.152 0.000 1.023 33 L CA 0.180 55.093 54.840 0.122 0.000 0.819 33 L CB 0.893 42.997 42.059 0.074 0.000 1.212 33 L HN 0.519 nan 8.230 nan 0.000 0.420 34 I N 4.668 125.343 120.570 0.175 0.000 2.416 34 I HA 0.262 4.432 4.170 0.000 0.000 0.288 34 I C 0.438 176.706 176.117 0.253 0.000 1.051 34 I CA -0.146 61.275 61.300 0.202 0.000 1.375 34 I CB 1.072 39.187 38.000 0.191 0.000 1.407 34 I HN 0.705 nan 8.210 nan 0.000 0.516 35 T N 3.630 118.322 114.554 0.231 0.000 2.925 35 T HA 0.716 5.066 4.350 0.000 0.000 0.285 35 T C -0.633 174.241 174.700 0.290 0.000 1.021 35 T CA -0.588 61.654 62.100 0.237 0.000 1.042 35 T CB 1.665 70.636 68.868 0.172 0.000 1.037 35 T HN 0.575 nan 8.240 nan 0.000 0.481 36 Y N -1.157 119.202 120.300 0.100 0.000 2.764 36 Y HA 0.793 5.343 4.550 0.000 0.000 0.331 36 Y C 0.418 176.335 175.900 0.028 0.000 1.280 36 Y CA -1.268 56.860 58.100 0.046 0.000 1.065 36 Y CB 0.617 39.085 38.460 0.013 0.000 1.319 36 Y HN 0.840 nan 8.280 nan 0.000 0.453 37 G N 0.282 109.185 108.800 0.172 0.000 3.411 37 G HA2 0.364 4.324 3.960 0.000 0.000 0.186 37 G HA3 0.364 4.324 3.960 0.000 0.000 0.186 37 G C 1.016 175.951 174.900 0.058 0.000 1.766 37 G CA -0.309 44.826 45.100 0.059 0.000 0.971 37 G HN 1.217 nan 8.290 nan 0.000 0.590 38 G N -1.045 107.803 108.800 0.080 0.000 2.484 38 G HA2 0.335 4.295 3.960 0.000 0.000 0.218 38 G HA3 0.335 4.295 3.960 0.000 0.000 0.218 38 G C 1.173 176.137 174.900 0.107 0.000 1.130 38 G CA 1.247 46.382 45.100 0.058 0.000 0.784 38 G HN 1.950 nan 8.290 nan 0.000 0.543 39 G N -0.622 108.288 108.800 0.183 0.000 2.260 39 G HA2 -0.224 3.736 3.960 0.000 0.000 0.179 39 G HA3 -0.224 3.736 3.960 0.000 0.000 0.179 39 G C 1.534 176.446 174.900 0.019 0.000 1.002 39 G CA 0.891 46.076 45.100 0.141 0.000 0.677 39 G HN 1.130 nan 8.290 nan 0.000 0.486 40 S N 0.618 116.330 115.700 0.021 0.000 2.419 40 S HA -0.087 4.383 4.470 0.000 0.000 0.233 40 S C 2.574 177.140 174.600 -0.058 0.000 1.016 40 S CA 2.441 60.634 58.200 -0.012 0.000 0.974 40 S CB -0.664 62.539 63.200 0.005 0.000 0.786 40 S HN 1.681 nan 8.310 nan 0.000 0.492 41 V N -0.254 119.610 119.914 -0.084 0.000 2.626 41 V HA -0.027 4.093 4.120 0.000 0.000 0.252 41 V C 2.214 178.178 176.094 -0.218 0.000 1.067 41 V CA 1.627 63.829 62.300 -0.163 0.000 1.081 41 V CB -0.959 30.758 31.823 -0.176 0.000 0.686 41 V HN 0.386 nan 8.190 nan 0.000 0.468 42 K N 0.792 121.051 120.400 -0.235 0.000 2.031 42 K HA -0.093 4.227 4.320 0.000 0.000 0.205 42 K C 2.354 178.882 176.600 -0.120 0.000 1.049 42 K CA 1.599 57.762 56.287 -0.207 0.000 0.939 42 K CB -0.284 32.094 32.500 -0.204 0.000 0.717 42 K HN 0.507 nan 8.250 nan 0.000 0.438 43 K N 0.984 121.333 120.400 -0.084 0.000 2.063 43 K HA -0.154 4.166 4.320 0.000 0.000 0.208 43 K C 1.890 178.459 176.600 -0.051 0.000 1.048 43 K CA 2.013 58.268 56.287 -0.052 0.000 0.928 43 K CB -0.108 32.373 32.500 -0.030 0.000 0.713 43 K HN 0.256 nan 8.250 nan 0.000 0.442 44 T N -3.349 111.165 114.554 -0.067 0.000 3.085 44 T HA 0.130 4.480 4.350 0.000 0.000 0.263 44 T C 1.400 176.056 174.700 -0.074 0.000 1.127 44 T CA 0.790 62.855 62.100 -0.060 0.000 1.103 44 T CB 0.041 68.866 68.868 -0.073 0.000 0.921 44 T HN 0.459 nan 8.240 nan 0.000 0.510 45 G N 0.230 108.973 108.800 -0.096 0.000 2.176 45 G HA2 -0.316 3.644 3.960 0.000 0.000 0.253 45 G HA3 -0.316 3.644 3.960 0.000 0.000 0.253 45 G C 0.924 175.740 174.900 -0.140 0.000 0.979 45 G CA 0.220 45.263 45.100 -0.094 0.000 0.641 45 G HN 0.508 nan 8.290 nan 0.000 0.530 46 V N 0.488 120.267 119.914 -0.226 0.000 2.343 46 V HA -0.148 3.972 4.120 0.000 0.000 0.247 46 V C 2.701 178.647 176.094 -0.247 0.000 1.051 46 V CA 2.370 64.453 62.300 -0.361 0.000 1.036 46 V CB -0.451 30.998 31.823 -0.623 0.000 0.654 46 V HN 0.474 nan 8.190 nan 0.000 0.451 47 L N 0.312 121.399 121.223 -0.227 0.000 2.046 47 L HA -0.162 4.178 4.340 0.000 0.000 0.208 47 L C 2.038 178.832 176.870 -0.127 0.000 1.077 47 L CA 2.043 56.762 54.840 -0.201 0.000 0.747 47 L CB -0.878 40.992 42.059 -0.316 0.000 0.896 47 L HN 0.285 nan 8.230 nan 0.000 0.432 48 D N -0.847 119.485 120.400 -0.114 0.000 2.144 48 D HA -0.197 4.444 4.640 0.000 0.000 0.199 48 D C 2.206 178.480 176.300 -0.044 0.000 0.984 48 D CA 1.070 55.029 54.000 -0.069 0.000 0.834 48 D CB -0.025 40.740 40.800 -0.060 0.000 0.955 48 D HN 0.524 nan 8.370 nan 0.000 0.465 49 Q N -0.020 119.752 119.800 -0.047 0.000 2.084 49 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 49 Q C 2.345 178.348 176.000 0.005 0.000 0.978 49 Q CA 0.865 56.663 55.803 -0.009 0.000 0.844 49 Q CB 0.069 28.818 28.738 0.019 0.000 0.898 49 Q HN 0.177 nan 8.270 nan 0.000 0.426 50 V N 1.149 121.059 119.914 -0.006 0.000 2.295 50 V HA -0.261 3.859 4.120 0.000 0.000 0.246 50 V C 2.223 178.328 176.094 0.018 0.000 1.049 50 V CA 1.512 63.826 62.300 0.022 0.000 1.024 50 V CB -0.515 31.323 31.823 0.024 0.000 0.648 50 V HN 0.338 nan 8.190 nan 0.000 0.447 51 L N 0.104 121.327 121.223 -0.000 0.000 2.046 51 L HA -0.236 4.104 4.340 0.000 0.000 0.208 51 L C 2.371 179.242 176.870 0.001 0.000 1.077 51 L CA 2.192 57.033 54.840 0.003 0.000 0.747 51 L CB -0.644 41.410 42.059 -0.008 0.000 0.896 51 L HN 0.443 nan 8.230 nan 0.000 0.432 52 D N -0.048 120.350 120.400 -0.003 0.000 2.117 52 D HA -0.203 4.437 4.640 0.000 0.000 0.197 52 D C 2.128 178.427 176.300 -0.001 0.000 0.987 52 D CA 1.299 55.297 54.000 -0.003 0.000 0.829 52 D CB 0.120 40.918 40.800 -0.004 0.000 0.961 52 D HN 0.267 nan 8.370 nan 0.000 0.460 53 A N -0.245 122.577 122.820 0.004 0.000 2.067 53 A HA 0.016 4.336 4.320 0.000 0.000 0.219 53 A C 1.915 179.495 177.584 -0.006 0.000 1.158 53 A CA 0.721 52.759 52.037 0.000 0.000 0.661 53 A CB -0.395 18.610 19.000 0.008 0.000 0.801 53 A HN 0.402 nan 8.150 nan 0.000 0.452 54 L N 0.115 121.338 121.223 -0.000 0.000 2.741 54 L HA 0.108 4.449 4.340 0.000 0.000 0.237 54 L C 0.347 177.210 176.870 -0.012 0.000 1.178 54 L CA -0.399 54.437 54.840 -0.007 0.000 0.973 54 L CB -0.251 41.814 42.059 0.010 0.000 1.255 54 L HN 0.408 nan 8.230 nan 0.000 0.498 55 K N 0.030 120.423 120.400 -0.011 0.000 2.436 55 K HA 0.332 4.652 4.320 0.000 0.000 0.275 55 K C 1.077 177.665 176.600 -0.021 0.000 0.999 55 K CA 0.558 56.838 56.287 -0.012 0.000 0.980 55 K CB 0.506 33.001 32.500 -0.008 0.000 0.919 55 K HN 0.115 nan 8.250 nan 0.000 0.484 56 G N 1.983 110.769 108.800 -0.024 0.000 2.241 56 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 56 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 56 G C 0.065 174.926 174.900 -0.064 0.000 0.998 56 G CA 0.252 45.328 45.100 -0.039 0.000 0.621 56 G HN 0.567 nan 8.290 nan 0.000 0.519 57 M N 0.910 120.476 119.600 -0.058 0.000 2.359 57 M HA 0.406 4.887 4.480 0.000 0.000 0.322 57 M C -0.665 175.617 176.300 -0.030 0.000 1.166 57 M CA -0.631 54.631 55.300 -0.064 0.000 1.067 57 M CB 0.610 33.176 32.600 -0.056 0.000 1.523 57 M HN -0.066 nan 8.290 nan 0.000 0.467 58 D N 1.976 122.362 120.400 -0.023 0.000 2.344 58 D HA 0.318 4.958 4.640 0.000 0.000 0.253 58 D C -0.948 175.365 176.300 0.021 0.000 1.255 58 D CA 0.211 54.212 54.000 0.001 0.000 0.894 58 D CB 0.505 41.308 40.800 0.004 0.000 1.067 58 D HN 0.131 nan 8.370 nan 0.000 0.492 59 V N 3.830 123.762 119.914 0.030 0.000 2.588 59 V HA 0.477 4.597 4.120 0.000 0.000 0.304 59 V C 0.235 176.365 176.094 0.060 0.000 1.042 59 V CA -0.805 61.526 62.300 0.051 0.000 0.877 59 V CB 1.811 33.663 31.823 0.048 0.000 0.996 59 V HN 0.320 nan 8.190 nan 0.000 0.425 60 L N 3.205 124.477 121.223 0.080 0.000 2.286 60 L HA 0.740 5.080 4.340 0.000 0.000 0.265 60 L C -0.373 176.576 176.870 0.131 0.000 1.012 60 L CA -0.718 54.178 54.840 0.093 0.000 0.818 60 L CB 2.333 44.444 42.059 0.087 0.000 1.337 60 L HN 0.594 nan 8.230 nan 0.000 0.438 61 E N 0.595 120.889 120.200 0.157 0.000 2.293 61 E HA 0.472 4.822 4.350 0.000 0.000 0.270 61 E C -1.793 174.951 176.600 0.240 0.000 0.879 61 E CA -0.524 56.010 56.400 0.224 0.000 0.756 61 E CB 3.156 33.000 29.700 0.239 0.000 1.208 61 E HN 0.315 nan 8.360 nan 0.000 0.428 62 F N 1.513 121.485 119.950 0.037 0.000 2.612 62 F HA 0.566 5.093 4.527 0.000 0.000 0.332 62 F C -0.288 175.259 175.800 -0.423 0.000 1.167 62 F CA -0.317 57.616 58.000 -0.112 0.000 0.970 62 F CB 1.263 40.218 39.000 -0.074 0.000 1.234 62 F HN 0.516 nan 8.300 nan 0.000 0.453 63 G N 1.756 109.849 108.800 -1.179 0.000 2.491 63 G HA2 0.510 4.470 3.960 0.000 0.000 0.327 63 G HA3 0.510 4.470 3.960 0.000 0.000 0.327 63 G C 0.473 174.743 174.900 -1.050 0.000 1.189 63 G CA -0.512 43.610 45.100 -1.630 0.000 0.956 63 G HN 1.638 nan 8.290 nan 0.000 0.491 64 G N -1.225 107.199 108.800 -0.627 0.000 2.168 64 G HA2 -0.216 3.744 3.960 0.000 0.000 0.197 64 G HA3 -0.216 3.744 3.960 0.000 0.000 0.197 64 G C 0.349 175.157 174.900 -0.152 0.000 0.997 64 G CA -0.072 44.825 45.100 -0.338 0.000 0.658 64 G HN 0.715 nan 8.290 nan 0.000 0.513 65 I N 1.647 122.166 120.570 -0.085 0.000 2.598 65 I HA 0.248 4.418 4.170 0.000 0.000 0.284 65 I C 0.750 176.878 176.117 0.017 0.000 1.140 65 I CA -0.045 61.276 61.300 0.035 0.000 1.420 65 I CB 0.519 38.572 38.000 0.087 0.000 1.387 65 I HN 0.144 nan 8.210 nan 0.000 0.553 66 E N 8.415 128.630 120.200 0.026 0.000 2.349 66 E HA 0.157 4.507 4.350 0.000 0.000 0.262 66 E C -1.636 174.981 176.600 0.027 0.000 1.088 66 E CA -1.326 55.085 56.400 0.019 0.000 0.899 66 E CB 0.176 29.885 29.700 0.016 0.000 1.044 66 E HN 0.320 nan 8.360 nan 0.000 0.420 67 P HA -0.172 nan 4.420 nan 0.000 0.217 67 P C -0.453 176.863 177.300 0.026 0.000 1.151 67 P CA 1.342 64.459 63.100 0.027 0.000 0.849 67 P CB 0.219 31.934 31.700 0.025 0.000 0.787 68 N N -0.213 118.502 118.700 0.025 0.000 2.699 68 N HA 0.218 4.958 4.740 0.000 0.000 0.232 68 N C -2.696 172.832 175.510 0.030 0.000 1.027 68 N CA -1.651 51.415 53.050 0.027 0.000 0.920 68 N CB 0.398 38.900 38.487 0.025 0.000 1.148 68 N HN 0.092 nan 8.380 nan 0.000 0.509 69 P HA 0.020 nan 4.420 nan 0.000 0.262 69 P C -0.637 176.684 177.300 0.034 0.000 1.199 69 P CA -0.005 63.120 63.100 0.042 0.000 0.763 69 P CB 0.463 32.195 31.700 0.054 0.000 0.790 70 A N 3.758 126.598 122.820 0.032 0.000 2.292 70 A HA 0.226 4.546 4.320 0.000 0.000 0.319 70 A C 0.873 178.474 177.584 0.027 0.000 1.206 70 A CA -0.556 51.499 52.037 0.031 0.000 0.835 70 A CB -0.012 19.000 19.000 0.021 0.000 1.164 70 A HN 0.639 nan 8.150 nan 0.000 0.505 71 Y N 2.312 122.542 120.300 -0.116 0.000 2.139 71 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 71 Y C 1.733 177.612 175.900 -0.035 0.000 1.179 71 Y CA 2.884 60.897 58.100 -0.146 0.000 1.161 71 Y CB -0.045 38.331 38.460 -0.139 0.000 0.970 71 Y HN 0.825 nan 8.280 nan 0.000 0.511 72 E N -0.612 119.540 120.200 -0.079 0.000 2.106 72 E HA -0.137 4.213 4.350 0.000 0.000 0.192 72 E C 2.237 178.775 176.600 -0.103 0.000 0.984 72 E CA 1.964 58.279 56.400 -0.142 0.000 0.806 72 E CB -0.435 29.258 29.700 -0.011 0.000 0.750 72 E HN 0.456 nan 8.360 nan 0.000 0.458 73 T N 0.709 115.250 114.554 -0.021 0.000 2.770 73 T HA -0.040 4.310 4.350 0.000 0.000 0.263 73 T C 1.811 176.567 174.700 0.094 0.000 1.039 73 T CA 0.780 62.925 62.100 0.075 0.000 1.142 73 T CB -0.206 68.720 68.868 0.096 0.000 0.868 73 T HN 0.064 nan 8.240 nan 0.000 0.435 74 L N 0.463 121.697 121.223 0.018 0.000 2.191 74 L HA -0.052 4.288 4.340 0.000 0.000 0.212 74 L C 2.593 179.406 176.870 -0.094 0.000 1.103 74 L CA 0.667 55.507 54.840 0.001 0.000 0.769 74 L CB -0.562 41.590 42.059 0.156 0.000 0.908 74 L HN 0.241 nan 8.230 nan 0.000 0.438 75 M N -0.400 119.104 119.600 -0.160 0.000 2.296 75 M HA -0.128 4.352 4.480 0.000 0.000 0.265 75 M C 1.908 178.113 176.300 -0.158 0.000 1.064 75 M CA 1.275 56.457 55.300 -0.196 0.000 1.109 75 M CB -1.220 31.165 32.600 -0.359 0.000 1.396 75 M HN 0.287 nan 8.290 nan 0.000 0.430 76 N N 0.859 119.489 118.700 -0.116 0.000 2.120 76 N HA -0.072 4.668 4.740 0.000 0.000 0.188 76 N C 1.737 177.107 175.510 -0.233 0.000 1.024 76 N CA 1.690 54.706 53.050 -0.056 0.000 0.852 76 N CB -0.304 38.276 38.487 0.155 0.000 1.003 76 N HN 0.354 nan 8.380 nan 0.000 0.424 77 A N 0.797 123.233 122.820 -0.641 0.000 1.898 77 A HA -0.048 4.272 4.320 0.000 0.000 0.216 77 A C 2.531 179.867 177.584 -0.414 0.000 1.181 77 A CA 1.096 52.579 52.037 -0.922 0.000 0.620 77 A CB -0.725 17.453 19.000 -1.370 0.000 0.819 77 A HN 0.092 nan 8.150 nan 0.000 0.442 78 V N 0.439 120.178 119.914 -0.292 0.000 2.287 78 V HA -0.298 3.822 4.120 0.000 0.000 0.248 78 V C 2.561 178.567 176.094 -0.146 0.000 1.053 78 V CA 2.454 64.633 62.300 -0.201 0.000 1.027 78 V CB -0.663 31.055 31.823 -0.176 0.000 0.646 78 V HN 0.712 nan 8.190 nan 0.000 0.447 79 K N -0.242 120.082 120.400 -0.126 0.000 2.057 79 K HA -0.223 4.097 4.320 0.000 0.000 0.207 79 K C 2.181 178.740 176.600 -0.067 0.000 1.049 79 K CA 1.784 58.024 56.287 -0.078 0.000 0.931 79 K CB -0.254 32.212 32.500 -0.057 0.000 0.714 79 K HN 0.341 nan 8.250 nan 0.000 0.440 80 L N 1.002 122.176 121.223 -0.082 0.000 2.046 80 L HA -0.148 4.192 4.340 0.000 0.000 0.208 80 L C 2.039 178.877 176.870 -0.053 0.000 1.077 80 L CA 1.405 56.215 54.840 -0.051 0.000 0.747 80 L CB -0.408 41.626 42.059 -0.043 0.000 0.896 80 L HN 0.004 nan 8.230 nan 0.000 0.432 81 V N -0.046 119.815 119.914 -0.088 0.000 2.332 81 V HA -0.305 3.815 4.120 0.000 0.000 0.248 81 V C 2.728 178.791 176.094 -0.051 0.000 1.055 81 V CA 2.223 64.480 62.300 -0.070 0.000 1.038 81 V CB -0.641 31.120 31.823 -0.103 0.000 0.651 81 V HN 0.472 nan 8.190 nan 0.000 0.450 82 R N -0.282 120.184 120.500 -0.057 0.000 2.066 82 R HA -0.135 4.205 4.340 0.000 0.000 0.232 82 R C 2.324 178.607 176.300 -0.027 0.000 1.131 82 R CA 1.614 57.688 56.100 -0.042 0.000 0.955 82 R CB -0.301 29.973 30.300 -0.044 0.000 0.851 82 R HN 0.591 nan 8.270 nan 0.000 0.432 83 E N 0.332 120.518 120.200 -0.024 0.000 2.072 83 E HA -0.152 4.198 4.350 0.000 0.000 0.191 83 E C 1.840 178.436 176.600 -0.006 0.000 0.985 83 E CA 0.832 57.224 56.400 -0.013 0.000 0.801 83 E CB 0.166 29.860 29.700 -0.010 0.000 0.750 83 E HN 0.270 nan 8.360 nan 0.000 0.452 84 Q N 0.199 119.996 119.800 -0.005 0.000 2.360 84 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 84 Q C -0.266 175.737 176.000 0.005 0.000 0.915 84 Q CA 0.157 55.962 55.803 0.004 0.000 0.943 84 Q CB 0.485 29.230 28.738 0.011 0.000 1.064 84 Q HN 0.175 nan 8.270 nan 0.000 0.511 85 K N 0.346 120.745 120.400 -0.001 0.000 3.257 85 K HA -0.131 4.189 4.320 0.000 0.000 0.270 85 K C -0.594 176.014 176.600 0.013 0.000 0.984 85 K CA 0.023 56.312 56.287 0.002 0.000 0.739 85 K CB -1.905 30.598 32.500 0.005 0.000 1.351 85 K HN -0.008 nan 8.250 nan 0.000 0.463 86 V N 1.287 121.207 119.914 0.010 0.000 2.585 86 V HA 0.002 4.122 4.120 0.000 0.000 0.296 86 V C 1.719 177.833 176.094 0.033 0.000 1.035 86 V CA 1.217 63.533 62.300 0.027 0.000 1.084 86 V CB 1.306 33.137 31.823 0.014 0.000 0.953 86 V HN 0.642 nan 8.190 nan 0.000 0.483 87 T N 0.933 115.532 114.554 0.075 0.000 3.040 87 T HA 0.343 4.693 4.350 0.000 0.000 0.266 87 T C -0.301 174.506 174.700 0.179 0.000 1.005 87 T CA -0.024 62.133 62.100 0.096 0.000 0.906 87 T CB 0.030 68.960 68.868 0.103 0.000 1.082 87 T HN 0.311 nan 8.240 nan 0.000 0.531 88 F N 0.998 120.961 119.950 0.021 0.000 2.596 88 F HA 0.646 5.173 4.527 0.000 0.000 0.311 88 F C -1.993 173.821 175.800 0.024 0.000 1.116 88 F CA -1.375 56.643 58.000 0.030 0.000 0.957 88 F CB 1.665 40.701 39.000 0.059 0.000 1.250 88 F HN -0.063 nan 8.300 nan 0.000 0.444 89 L N 5.977 127.016 121.223 -0.307 0.000 2.317 89 L HA 0.596 4.936 4.340 0.000 0.000 0.281 89 L C -1.374 175.473 176.870 -0.039 0.000 1.024 89 L CA -1.093 53.679 54.840 -0.113 0.000 0.810 89 L CB 1.824 43.776 42.059 -0.177 0.000 1.240 89 L HN 0.480 nan 8.230 nan 0.000 0.427 90 L N 3.616 124.926 121.223 0.143 0.000 2.377 90 L HA 0.634 4.974 4.340 0.000 0.000 0.270 90 L C -0.118 176.830 176.870 0.130 0.000 0.991 90 L CA -0.275 54.678 54.840 0.188 0.000 0.851 90 L CB 1.315 43.559 42.059 0.308 0.000 1.218 90 L HN 0.629 nan 8.230 nan 0.000 0.420 91 A N 5.043 127.906 122.820 0.072 0.000 2.347 91 A HA 0.619 4.939 4.320 0.000 0.000 0.287 91 A C -0.595 177.055 177.584 0.109 0.000 1.199 91 A CA -0.353 51.734 52.037 0.084 0.000 0.851 91 A CB 0.284 19.308 19.000 0.040 0.000 1.118 91 A HN 0.499 nan 8.150 nan 0.000 0.525 92 V N 3.470 123.465 119.914 0.135 0.000 2.293 92 V HA 0.741 4.861 4.120 0.000 0.000 0.275 92 V C 0.765 176.923 176.094 0.106 0.000 1.021 92 V CA 0.725 63.091 62.300 0.109 0.000 0.815 92 V CB 0.038 31.909 31.823 0.079 0.000 1.025 92 V HN 1.539 nan 8.190 nan 0.000 0.448 93 G N 3.529 112.379 108.800 0.084 0.000 2.441 93 G HA2 0.501 4.461 3.960 0.000 0.000 0.222 93 G HA3 0.501 4.461 3.960 0.000 0.000 0.222 93 G C -0.170 174.773 174.900 0.072 0.000 1.254 93 G CA 0.126 45.272 45.100 0.077 0.000 0.959 93 G HN 0.892 nan 8.290 nan 0.000 0.474 94 G N -1.268 107.571 108.800 0.065 0.000 2.857 94 G HA2 0.577 4.537 3.960 0.000 0.000 0.217 94 G HA3 0.577 4.537 3.960 0.000 0.000 0.217 94 G C 1.349 176.276 174.900 0.046 0.000 1.357 94 G CA 0.603 45.737 45.100 0.057 0.000 1.033 94 G HN 1.678 nan 8.290 nan 0.000 0.571 95 G N -0.229 108.592 108.800 0.035 0.000 2.442 95 G HA2 -0.170 3.791 3.960 0.000 0.000 0.219 95 G HA3 -0.170 3.791 3.960 0.000 0.000 0.219 95 G C 2.122 177.034 174.900 0.019 0.000 1.141 95 G CA 2.204 47.315 45.100 0.019 0.000 0.763 95 G HN 0.962 nan 8.290 nan 0.000 0.554 96 S N 0.142 115.860 115.700 0.029 0.000 2.371 96 S HA -0.058 4.412 4.470 0.000 0.000 0.224 96 S C 2.283 176.911 174.600 0.047 0.000 1.029 96 S CA 1.310 59.530 58.200 0.034 0.000 0.978 96 S CB -0.431 62.791 63.200 0.036 0.000 0.833 96 S HN 0.097 nan 8.310 nan 0.000 0.466 97 V N 1.758 121.705 119.914 0.055 0.000 2.358 97 V HA -0.089 4.031 4.120 0.000 0.000 0.246 97 V C 2.557 178.688 176.094 0.061 0.000 1.047 97 V CA 1.433 63.775 62.300 0.070 0.000 1.035 97 V CB -0.934 30.940 31.823 0.086 0.000 0.658 97 V HN 0.335 nan 8.190 nan 0.000 0.452 98 L N 0.102 121.350 121.223 0.041 0.000 2.012 98 L HA -0.194 4.146 4.340 0.000 0.000 0.210 98 L C 2.156 179.035 176.870 0.016 0.000 1.073 98 L CA 2.008 56.858 54.840 0.017 0.000 0.748 98 L CB -1.065 40.994 42.059 -0.000 0.000 0.891 98 L HN 0.309 nan 8.230 nan 0.000 0.431 99 D N -0.795 119.616 120.400 0.019 0.000 2.097 99 D HA -0.127 4.513 4.640 0.000 0.000 0.195 99 D C 2.201 178.569 176.300 0.114 0.000 0.989 99 D CA 1.416 55.432 54.000 0.026 0.000 0.827 99 D CB -0.530 40.276 40.800 0.011 0.000 0.966 99 D HN 0.343 nan 8.370 nan 0.000 0.456 100 G N -0.384 108.483 108.800 0.112 0.000 2.422 100 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 100 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 100 G C 1.681 176.687 174.900 0.177 0.000 1.146 100 G CA 1.467 46.662 45.100 0.157 0.000 0.769 100 G HN 0.246 nan 8.290 nan 0.000 0.547 101 T N 0.694 115.311 114.554 0.105 0.000 2.821 101 T HA -0.034 4.316 4.350 0.000 0.000 0.267 101 T C 2.327 177.059 174.700 0.053 0.000 1.046 101 T CA 1.315 63.448 62.100 0.054 0.000 1.139 101 T CB -0.114 68.765 68.868 0.018 0.000 0.871 101 T HN 0.320 nan 8.240 nan 0.000 0.454 102 K N 0.468 120.921 120.400 0.089 0.000 2.063 102 K HA -0.066 4.254 4.320 0.000 0.000 0.208 102 K C 1.945 178.723 176.600 0.298 0.000 1.048 102 K CA 1.280 57.645 56.287 0.130 0.000 0.928 102 K CB -0.338 32.202 32.500 0.067 0.000 0.713 102 K HN 0.289 nan 8.250 nan 0.000 0.442 103 F N 1.741 121.837 119.950 0.242 0.000 2.134 103 F HA -0.136 4.391 4.527 0.000 0.000 0.299 103 F C 1.819 177.597 175.800 -0.037 0.000 1.097 103 F CA 1.206 59.275 58.000 0.114 0.000 1.264 103 F CB -0.134 38.931 39.000 0.110 0.000 1.001 103 F HN -0.113 nan 8.300 nan 0.000 0.479 104 I N 0.332 120.880 120.570 -0.037 0.000 2.208 104 I HA -0.328 3.842 4.170 0.000 0.000 0.245 104 I C 2.716 178.694 176.117 -0.233 0.000 1.097 104 I CA 1.259 62.445 61.300 -0.189 0.000 1.363 104 I CB -0.977 36.957 38.000 -0.111 0.000 1.051 104 I HN 0.247 nan 8.210 nan 0.000 0.413 105 A N 0.644 123.377 122.820 -0.146 0.000 1.908 105 A HA -0.200 4.120 4.320 0.000 0.000 0.218 105 A C 2.496 179.988 177.584 -0.152 0.000 1.181 105 A CA 2.146 54.103 52.037 -0.133 0.000 0.627 105 A CB -0.831 18.112 19.000 -0.096 0.000 0.818 105 A HN 0.454 nan 8.150 nan 0.000 0.445 106 A N -0.606 122.100 122.820 -0.189 0.000 1.898 106 A HA 0.346 4.666 4.320 0.000 0.000 0.214 106 A C 2.469 179.853 177.584 -0.334 0.000 1.183 106 A CA 1.601 53.508 52.037 -0.216 0.000 0.622 106 A CB -0.912 17.954 19.000 -0.224 0.000 0.824 106 A HN 1.017 nan 8.150 nan 0.000 0.444 107 A N 0.035 122.493 122.820 -0.603 0.000 1.972 107 A HA 0.194 4.514 4.320 0.000 0.000 0.219 107 A C 2.424 179.845 177.584 -0.273 0.000 1.169 107 A CA 1.848 53.522 52.037 -0.605 0.000 0.635 107 A CB -0.869 17.519 19.000 -1.020 0.000 0.810 107 A HN 0.993 nan 8.150 nan 0.000 0.446 108 A N 0.141 122.818 122.820 -0.238 0.000 1.933 108 A HA -0.194 4.126 4.320 0.000 0.000 0.218 108 A C 1.793 179.325 177.584 -0.086 0.000 1.175 108 A CA 1.650 53.600 52.037 -0.144 0.000 0.628 108 A CB -0.644 18.276 19.000 -0.135 0.000 0.814 108 A HN 0.717 nan 8.150 nan 0.000 0.444 109 N N -2.440 116.215 118.700 -0.075 0.000 2.280 109 N HA 0.094 4.834 4.740 0.000 0.000 0.192 109 N C -0.491 175.016 175.510 -0.005 0.000 1.109 109 N CA -0.310 52.711 53.050 -0.048 0.000 0.855 109 N CB 0.192 38.639 38.487 -0.066 0.000 0.974 109 N HN 0.476 nan 8.380 nan 0.000 0.482 110 Y N 2.388 122.596 120.300 -0.153 0.000 2.397 110 Y HA 0.134 4.684 4.550 0.000 0.000 0.335 110 Y C -1.938 173.895 175.900 -0.111 0.000 1.213 110 Y CA -2.131 55.887 58.100 -0.138 0.000 1.391 110 Y CB 0.371 38.739 38.460 -0.154 0.000 1.293 110 Y HN -0.004 nan 8.280 nan 0.000 0.557 111 P HA -0.062 nan 4.420 nan 0.000 0.261 111 P C 0.332 177.600 177.300 -0.054 0.000 1.183 111 P CA 0.494 63.501 63.100 -0.156 0.000 0.761 111 P CB 0.518 32.071 31.700 -0.246 0.000 0.785 112 E N 2.699 122.877 120.200 -0.036 0.000 2.153 112 E HA -0.230 4.120 4.350 0.000 0.000 0.194 112 E C 0.918 177.522 176.600 0.006 0.000 0.988 112 E CA 1.112 57.508 56.400 -0.007 0.000 0.811 112 E CB -0.017 29.673 29.700 -0.017 0.000 0.746 112 E HN 0.360 nan 8.360 nan 0.000 0.466 113 N N -0.018 118.675 118.700 -0.012 0.000 2.515 113 N HA 0.036 4.776 4.740 0.000 0.000 0.185 113 N C -0.039 175.478 175.510 0.011 0.000 1.109 113 N CA 0.479 53.528 53.050 -0.003 0.000 0.903 113 N CB 0.187 38.663 38.487 -0.018 0.000 0.969 113 N HN 0.188 nan 8.380 nan 0.000 0.450 114 I N 0.878 121.456 120.570 0.013 0.000 2.395 114 I HA 0.019 4.189 4.170 0.000 0.000 0.289 114 I C 0.404 176.605 176.117 0.139 0.000 1.023 114 I CA -0.857 60.469 61.300 0.043 0.000 1.350 114 I CB 0.732 38.719 38.000 -0.022 0.000 1.409 114 I HN -0.127 nan 8.210 nan 0.000 0.507 115 D N 9.080 129.579 120.400 0.164 0.000 2.412 115 D HA 0.026 4.666 4.640 0.000 0.000 0.257 115 D C -1.649 174.831 176.300 0.300 0.000 1.217 115 D CA -1.665 52.478 54.000 0.238 0.000 0.897 115 D CB 1.254 42.187 40.800 0.222 0.000 1.132 115 D HN 0.219 nan 8.370 nan 0.000 0.493 116 P HA -0.073 nan 4.420 nan 0.000 0.228 116 P C 1.327 178.815 177.300 0.315 0.000 1.151 116 P CA 0.456 63.684 63.100 0.213 0.000 0.770 116 P CB -0.089 31.731 31.700 0.200 0.000 0.786 117 W N 0.161 121.551 121.300 0.150 0.000 2.387 117 W HA -0.216 4.444 4.660 0.000 0.000 0.272 117 W C 1.826 178.318 176.519 -0.044 0.000 1.224 117 W CA 1.075 58.352 57.345 -0.112 0.000 1.210 117 W CB -0.611 28.577 29.460 -0.453 0.000 1.125 117 W HN 0.172 nan 8.180 nan 0.000 0.572 118 H N 0.983 120.038 119.070 -0.025 0.000 2.400 118 H HA -0.249 4.308 4.556 0.000 0.000 0.295 118 H C 2.089 177.287 175.328 -0.217 0.000 1.118 118 H CA 2.603 58.615 56.048 -0.060 0.000 1.256 118 H CB -0.451 29.401 29.762 0.150 0.000 1.365 118 H HN 0.218 nan 8.280 nan 0.000 0.502 119 I N 0.251 120.645 120.570 -0.293 0.000 2.151 119 I HA -0.319 3.851 4.170 0.000 0.000 0.243 119 I C 2.462 178.306 176.117 -0.455 0.000 1.080 119 I CA 0.748 61.769 61.300 -0.466 0.000 1.339 119 I CB -0.210 37.347 38.000 -0.739 0.000 1.039 119 I HN 0.236 nan 8.210 nan 0.000 0.409 120 L N 0.101 120.930 121.223 -0.658 0.000 2.093 120 L HA -0.181 4.160 4.340 0.000 0.000 0.208 120 L C 2.521 179.017 176.870 -0.622 0.000 1.085 120 L CA 1.763 56.138 54.840 -0.776 0.000 0.755 120 L CB -1.364 39.727 42.059 -1.612 0.000 0.904 120 L HN 0.394 nan 8.230 nan 0.000 0.435 121 Q N -0.773 118.640 119.800 -0.645 0.000 2.224 121 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 121 Q C 1.531 177.356 176.000 -0.292 0.000 0.970 121 Q CA 1.832 57.401 55.803 -0.390 0.000 0.865 121 Q CB -0.045 28.501 28.738 -0.321 0.000 0.922 121 Q HN 0.622 nan 8.270 nan 0.000 0.445 122 T N -4.527 109.841 114.554 -0.311 0.000 3.092 122 T HA 0.364 4.715 4.350 0.000 0.000 0.258 122 T C 1.195 175.845 174.700 -0.084 0.000 1.031 122 T CA 0.232 62.218 62.100 -0.191 0.000 0.925 122 T CB 0.827 69.577 68.868 -0.196 0.000 1.036 122 T HN 0.357 nan 8.240 nan 0.000 0.544 123 G N 1.136 109.885 108.800 -0.086 0.000 2.168 123 G HA2 0.036 3.996 3.960 0.000 0.000 0.257 123 G HA3 0.036 3.996 3.960 0.000 0.000 0.257 123 G C 1.145 176.130 174.900 0.141 0.000 0.997 123 G CA 0.410 45.522 45.100 0.020 0.000 0.708 123 G HN 1.804 nan 8.290 nan 0.000 0.520 124 G N -0.879 107.982 108.800 0.102 0.000 2.159 124 G HA2 -0.323 3.637 3.960 0.000 0.000 0.256 124 G HA3 -0.323 3.637 3.960 0.000 0.000 0.256 124 G C 1.090 176.103 174.900 0.188 0.000 0.977 124 G CA 1.396 46.608 45.100 0.186 0.000 0.652 124 G HN 0.900 nan 8.290 nan 0.000 0.531 125 K N 0.027 120.510 120.400 0.137 0.000 2.283 125 K HA -0.022 4.298 4.320 0.000 0.000 0.202 125 K C 1.744 178.429 176.600 0.142 0.000 1.048 125 K CA 1.355 57.720 56.287 0.130 0.000 0.948 125 K CB -0.029 32.520 32.500 0.081 0.000 0.742 125 K HN 0.595 nan 8.250 nan 0.000 0.458 126 E N 0.508 120.812 120.200 0.172 0.000 2.463 126 E HA 0.111 4.461 4.350 0.000 0.000 0.193 126 E C -0.153 176.560 176.600 0.189 0.000 1.041 126 E CA -0.226 56.275 56.400 0.168 0.000 0.879 126 E CB 0.286 30.103 29.700 0.194 0.000 0.997 126 E HN 0.211 nan 8.360 nan 0.000 0.478 127 I N 2.089 122.805 120.570 0.244 0.000 2.587 127 I HA -0.071 4.099 4.170 0.000 0.000 0.284 127 I C 1.175 177.336 176.117 0.072 0.000 1.134 127 I CA 0.693 62.115 61.300 0.204 0.000 1.410 127 I CB 0.607 38.725 38.000 0.196 0.000 1.392 127 I HN -0.034 nan 8.210 nan 0.000 0.545 128 K N 3.863 124.203 120.400 -0.100 0.000 2.360 128 K HA 0.156 4.476 4.320 0.000 0.000 0.196 128 K C 0.153 176.361 176.600 -0.654 0.000 1.049 128 K CA 0.104 56.249 56.287 -0.237 0.000 1.049 128 K CB 0.478 32.901 32.500 -0.128 0.000 0.881 128 K HN 0.786 nan 8.250 nan 0.000 0.542 129 S N -0.620 114.716 115.700 -0.606 0.000 2.636 129 S HA 0.766 5.236 4.470 0.000 0.000 0.266 129 S C -1.749 172.705 174.600 -0.243 0.000 1.147 129 S CA -0.817 57.041 58.200 -0.571 0.000 0.815 129 S CB 1.865 64.906 63.200 -0.265 0.000 1.119 129 S HN 0.049 nan 8.310 nan 0.000 0.470 130 A N 0.601 123.354 122.820 -0.112 0.000 2.604 130 A HA 0.699 5.019 4.320 0.000 0.000 0.295 130 A C -0.950 176.602 177.584 -0.054 0.000 1.067 130 A CA -0.877 51.126 52.037 -0.056 0.000 0.683 130 A CB 0.691 19.692 19.000 0.003 0.000 1.281 130 A HN 0.993 nan 8.150 nan 0.000 0.407 131 I N 2.561 123.082 120.570 -0.082 0.000 2.683 131 I HA 0.149 4.319 4.170 0.000 0.000 0.286 131 I C -1.822 174.194 176.117 -0.167 0.000 1.175 131 I CA -0.959 60.280 61.300 -0.102 0.000 1.429 131 I CB 0.613 38.546 38.000 -0.112 0.000 1.371 131 I HN 0.381 nan 8.210 nan 0.000 0.569 132 P HA 0.120 nan 4.420 nan 0.000 0.269 132 P C -0.834 175.971 177.300 -0.825 0.000 1.209 132 P CA -0.087 62.818 63.100 -0.325 0.000 0.776 132 P CB 0.577 32.210 31.700 -0.112 0.000 0.876 133 M N 0.261 119.403 119.600 -0.764 0.000 2.531 133 M HA 0.851 5.331 4.480 0.000 0.000 0.286 133 M C -0.709 175.190 176.300 -0.669 0.000 1.232 133 M CA -0.615 54.167 55.300 -0.862 0.000 0.877 133 M CB 2.417 34.759 32.600 -0.429 0.000 1.726 133 M HN 0.323 nan 8.290 nan 0.000 0.463 134 G N 0.531 108.972 108.800 -0.598 0.000 2.818 134 G HA2 0.868 4.828 3.960 0.000 0.000 0.286 134 G HA3 0.868 4.828 3.960 0.000 0.000 0.286 134 G C -1.409 173.239 174.900 -0.420 0.000 1.364 134 G CA -0.914 43.619 45.100 -0.946 0.000 0.938 134 G HN 1.178 nan 8.290 nan 0.000 0.490 135 C N -1.368 117.755 119.300 -0.295 0.000 3.241 135 C HA 0.808 5.268 4.460 0.000 0.000 0.312 135 C C -0.686 174.411 174.990 0.179 0.000 1.350 135 C CA -0.917 58.105 59.018 0.006 0.000 1.415 135 C CB 1.110 28.847 27.740 -0.005 0.000 1.770 135 C HN 0.575 nan 8.230 nan 0.000 0.466 136 V N 2.472 122.492 119.914 0.177 0.000 2.409 136 V HA 0.351 4.471 4.120 0.000 0.000 0.290 136 V C -0.463 175.733 176.094 0.171 0.000 1.017 136 V CA -0.307 62.120 62.300 0.212 0.000 0.841 136 V CB 1.349 33.303 31.823 0.218 0.000 1.003 136 V HN 0.752 nan 8.190 nan 0.000 0.426 137 L N 4.894 126.222 121.223 0.175 0.000 2.331 137 L HA 0.370 4.710 4.340 0.000 0.000 0.278 137 L C 1.325 178.302 176.870 0.179 0.000 1.106 137 L CA 0.682 55.608 54.840 0.143 0.000 0.824 137 L CB 1.547 43.679 42.059 0.121 0.000 1.142 137 L HN 0.921 nan 8.230 nan 0.000 0.443 138 T N 0.391 115.018 114.554 0.122 0.000 2.975 138 T HA 0.327 4.677 4.350 0.000 0.000 0.261 138 T C 0.537 175.292 174.700 0.091 0.000 0.984 138 T CA -0.181 61.984 62.100 0.108 0.000 0.911 138 T CB 0.366 69.241 68.868 0.012 0.000 1.127 138 T HN 0.252 nan 8.240 nan 0.000 0.514 139 L N 1.280 122.553 121.223 0.083 0.000 2.313 139 L HA 0.614 4.954 4.340 0.000 0.000 0.268 139 L C -2.522 174.395 176.870 0.079 0.000 1.010 139 L CA -3.039 51.846 54.840 0.075 0.000 0.814 139 L CB 1.343 43.440 42.059 0.064 0.000 1.304 139 L HN -0.143 nan 8.230 nan 0.000 0.441 140 P HA 0.038 nan 4.420 nan 0.000 0.267 140 P C -0.795 176.543 177.300 0.063 0.000 1.200 140 P CA -0.218 62.928 63.100 0.076 0.000 0.772 140 P CB 0.474 32.220 31.700 0.077 0.000 0.855 141 A N 2.249 125.104 122.820 0.058 0.000 2.498 141 A HA 0.308 4.628 4.320 0.000 0.000 0.239 141 A C 1.195 178.778 177.584 -0.002 0.000 1.068 141 A CA 0.729 52.786 52.037 0.034 0.000 0.766 141 A CB -0.465 18.554 19.000 0.032 0.000 1.003 141 A HN 0.671 nan 8.150 nan 0.000 0.497 142 T N -1.569 112.975 114.554 -0.016 0.000 3.003 142 T HA 0.482 4.832 4.350 0.000 0.000 0.261 142 T C 1.231 175.886 174.700 -0.074 0.000 1.003 142 T CA 0.964 63.038 62.100 -0.044 0.000 0.917 142 T CB 0.388 69.253 68.868 -0.005 0.000 1.084 142 T HN 2.351 nan 8.240 nan 0.000 0.522 143 G N 0.948 109.715 108.800 -0.055 0.000 2.259 143 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 143 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 143 G C 1.191 176.068 174.900 -0.039 0.000 1.001 143 G CA 0.691 45.764 45.100 -0.046 0.000 0.627 143 G HN 0.569 nan 8.290 nan 0.000 0.501 144 S N 1.131 116.808 115.700 -0.038 0.000 2.399 144 S HA -0.128 4.342 4.470 0.000 0.000 0.231 144 S C 2.277 176.850 174.600 -0.045 0.000 1.022 144 S CA 1.997 60.166 58.200 -0.051 0.000 0.983 144 S CB -0.306 62.867 63.200 -0.045 0.000 0.803 144 S HN 0.774 nan 8.310 nan 0.000 0.480 145 E N 1.111 121.299 120.200 -0.020 0.000 2.265 145 E HA -0.084 4.266 4.350 0.000 0.000 0.196 145 E C 1.512 178.104 176.600 -0.013 0.000 0.996 145 E CA 1.437 57.834 56.400 -0.006 0.000 0.832 145 E CB -0.528 29.192 29.700 0.033 0.000 0.756 145 E HN 0.642 nan 8.360 nan 0.000 0.491 146 S N -0.043 115.643 115.700 -0.023 0.000 2.730 146 S HA 0.127 4.597 4.470 0.000 0.000 0.244 146 S C 0.108 174.679 174.600 -0.048 0.000 1.022 146 S CA -0.325 57.858 58.200 -0.028 0.000 1.014 146 S CB -0.322 62.866 63.200 -0.020 0.000 0.963 146 S HN 0.323 nan 8.310 nan 0.000 0.540 147 N N 0.673 119.336 118.700 -0.061 0.000 2.577 147 N HA 0.699 5.439 4.740 0.000 0.000 0.285 147 N C -0.343 175.090 175.510 -0.128 0.000 1.309 147 N CA -0.570 52.439 53.050 -0.068 0.000 0.798 147 N CB 1.016 39.476 38.487 -0.045 0.000 1.463 147 N HN 0.039 nan 8.380 nan 0.000 0.518 148 A N -1.243 121.469 122.820 -0.179 0.000 2.630 148 A HA 0.619 4.939 4.320 0.000 0.000 0.290 148 A C 0.398 177.661 177.584 -0.535 0.000 1.267 148 A CA 0.054 51.858 52.037 -0.388 0.000 0.950 148 A CB -1.029 17.642 19.000 -0.548 0.000 1.144 148 A HN 0.838 nan 8.150 nan 0.000 0.527 149 G N -1.563 107.044 108.800 -0.321 0.000 2.600 149 G HA2 0.756 4.716 3.960 0.000 0.000 0.303 149 G HA3 0.756 4.716 3.960 0.000 0.000 0.303 149 G C -0.753 173.901 174.900 -0.411 0.000 1.253 149 G CA -0.183 44.704 45.100 -0.354 0.000 0.974 149 G HN 1.125 nan 8.290 nan 0.000 0.483 150 A N -0.692 121.824 122.820 -0.507 0.000 2.594 150 A HA 0.667 4.987 4.320 0.000 0.000 0.296 150 A C -1.556 175.919 177.584 -0.182 0.000 1.061 150 A CA -0.427 51.406 52.037 -0.340 0.000 0.689 150 A CB 1.654 20.427 19.000 -0.378 0.000 1.280 150 A HN 1.295 nan 8.150 nan 0.000 0.406 151 V N 3.275 123.151 119.914 -0.064 0.000 2.409 151 V HA 0.541 4.661 4.120 0.000 0.000 0.291 151 V C -0.632 175.486 176.094 0.039 0.000 1.020 151 V CA -0.430 61.862 62.300 -0.013 0.000 0.848 151 V CB 1.260 33.062 31.823 -0.036 0.000 0.990 151 V HN 0.678 nan 8.190 nan 0.000 0.430 152 I N 3.203 123.812 120.570 0.066 0.000 2.569 152 I HA 0.551 4.721 4.170 0.000 0.000 0.296 152 I C 0.214 176.432 176.117 0.167 0.000 1.028 152 I CA -0.198 61.145 61.300 0.072 0.000 1.082 152 I CB 2.235 40.217 38.000 -0.031 0.000 1.264 152 I HN 0.519 nan 8.210 nan 0.000 0.429 153 S N 4.889 120.673 115.700 0.140 0.000 2.638 153 S HA 0.620 5.090 4.470 0.000 0.000 0.298 153 S C -0.124 174.503 174.600 0.046 0.000 1.111 153 S CA -0.764 57.510 58.200 0.124 0.000 1.027 153 S CB 2.234 65.464 63.200 0.049 0.000 1.064 153 S HN 0.521 nan 8.310 nan 0.000 0.525 154 R N 1.074 121.475 120.500 -0.165 0.000 2.422 154 R HA 0.302 4.642 4.340 0.000 0.000 0.307 154 R C 0.523 176.685 176.300 -0.229 0.000 1.004 154 R CA -0.426 55.445 56.100 -0.381 0.000 0.882 154 R CB 0.422 30.047 30.300 -1.125 0.000 1.164 154 R HN 0.619 nan 8.270 nan 0.000 0.489 155 K N 0.457 120.787 120.400 -0.116 0.000 2.063 155 K HA -0.155 4.165 4.320 0.000 0.000 0.208 155 K C 1.596 178.137 176.600 -0.099 0.000 1.048 155 K CA 2.311 58.551 56.287 -0.079 0.000 0.928 155 K CB 0.079 32.555 32.500 -0.040 0.000 0.713 155 K HN 0.684 nan 8.250 nan 0.000 0.442 156 T N -1.271 113.208 114.554 -0.124 0.000 2.867 156 T HA -0.112 4.238 4.350 0.000 0.000 0.268 156 T C 1.979 176.601 174.700 -0.131 0.000 1.057 156 T CA 1.674 63.707 62.100 -0.113 0.000 1.136 156 T CB -0.487 68.315 68.868 -0.110 0.000 0.874 156 T HN 0.298 nan 8.240 nan 0.000 0.466 157 T N -2.402 112.037 114.554 -0.192 0.000 3.069 157 T HA 0.482 4.832 4.350 0.000 0.000 0.252 157 T C 1.712 176.343 174.700 -0.116 0.000 1.053 157 T CA 0.319 62.321 62.100 -0.165 0.000 0.964 157 T CB -0.278 68.449 68.868 -0.235 0.000 1.005 157 T HN 0.873 nan 8.240 nan 0.000 0.532 158 G N 1.572 110.306 108.800 -0.110 0.000 2.249 158 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 158 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 158 G C -0.292 174.581 174.900 -0.045 0.000 1.036 158 G CA 0.256 45.317 45.100 -0.064 0.000 0.824 158 G HN 0.647 nan 8.290 nan 0.000 0.504 159 D N -0.155 120.199 120.400 -0.076 0.000 2.294 159 D HA 0.663 5.303 4.640 0.000 0.000 0.250 159 D C 0.213 176.562 176.300 0.081 0.000 1.058 159 D CA -0.248 53.757 54.000 0.008 0.000 0.950 159 D CB 0.906 41.712 40.800 0.010 0.000 1.158 159 D HN 0.217 nan 8.370 nan 0.000 0.453 160 K N 2.002 122.485 120.400 0.138 0.000 2.619 160 K HA 0.234 4.554 4.320 0.000 0.000 0.251 160 K C -1.335 175.325 176.600 0.101 0.000 0.987 160 K CA -0.666 55.701 56.287 0.133 0.000 0.844 160 K CB 0.939 33.478 32.500 0.066 0.000 1.237 160 K HN 0.294 nan 8.250 nan 0.000 0.447 161 Q N 1.330 121.188 119.800 0.096 0.000 2.456 161 Q HA 0.608 4.948 4.340 0.000 0.000 0.283 161 Q C -1.237 174.735 176.000 -0.046 0.000 1.084 161 Q CA -0.937 54.850 55.803 -0.027 0.000 0.801 161 Q CB 2.316 30.968 28.738 -0.143 0.000 1.434 161 Q HN 0.698 nan 8.270 nan 0.000 0.419 162 A N 1.268 124.056 122.820 -0.054 0.000 2.320 162 A HA 0.893 5.213 4.320 0.000 0.000 0.334 162 A C -0.905 176.718 177.584 0.065 0.000 1.147 162 A CA -0.454 51.568 52.037 -0.025 0.000 0.820 162 A CB 0.616 19.569 19.000 -0.077 0.000 1.218 162 A HN 0.605 nan 8.150 nan 0.000 0.482 163 F N -0.492 119.411 119.950 -0.078 0.000 2.629 163 F HA 0.830 5.357 4.527 0.000 0.000 0.316 163 F C -0.832 174.989 175.800 0.036 0.000 1.081 163 F CA -0.813 57.162 58.000 -0.041 0.000 0.954 163 F CB 1.434 40.394 39.000 -0.067 0.000 1.337 163 F HN 0.780 nan 8.300 nan 0.000 0.474 164 H N 0.398 119.445 119.070 -0.039 0.000 2.865 164 H HA 0.645 5.201 4.556 0.000 0.000 0.362 164 H C -1.743 173.622 175.328 0.062 0.000 1.114 164 H CA -0.330 55.641 56.048 -0.129 0.000 1.208 164 H CB 1.976 31.681 29.762 -0.095 0.000 1.727 164 H HN 0.940 nan 8.280 nan 0.000 0.534 165 S N 3.117 118.599 115.700 -0.363 0.000 2.563 165 S HA 0.473 4.943 4.470 0.000 0.000 0.279 165 S C 0.584 175.035 174.600 -0.248 0.000 1.155 165 S CA 0.020 58.166 58.200 -0.090 0.000 0.928 165 S CB 0.828 64.140 63.200 0.186 0.000 1.107 165 S HN 0.981 nan 8.310 nan 0.000 0.462 166 A N 3.410 126.118 122.820 -0.186 0.000 2.032 166 A HA -0.131 4.189 4.320 0.000 0.000 0.221 166 A C 1.625 179.080 177.584 -0.214 0.000 1.165 166 A CA 1.740 53.655 52.037 -0.204 0.000 0.645 166 A CB -0.993 17.896 19.000 -0.185 0.000 0.807 166 A HN 0.951 nan 8.150 nan 0.000 0.453 167 H N -0.743 118.317 119.070 -0.017 0.000 2.521 167 H HA -0.034 4.522 4.556 0.000 0.000 0.286 167 H C 1.795 177.101 175.328 -0.037 0.000 1.034 167 H CA 1.743 57.785 56.048 -0.010 0.000 1.278 167 H CB -0.207 29.563 29.762 0.014 0.000 1.386 167 H HN 0.543 nan 8.280 nan 0.000 0.567 168 V N -0.752 119.177 119.914 0.024 0.000 3.376 168 V HA 0.145 4.265 4.120 0.000 0.000 0.313 168 V C 0.661 176.690 176.094 -0.108 0.000 1.393 168 V CA -0.391 61.891 62.300 -0.031 0.000 1.125 168 V CB -0.066 31.767 31.823 0.015 0.000 1.037 168 V HN -0.030 nan 8.190 nan 0.000 0.440 169 Q N 2.831 122.559 119.800 -0.119 0.000 2.239 169 Q HA 0.250 4.590 4.340 0.000 0.000 0.286 169 Q C -2.475 173.464 176.000 -0.102 0.000 1.102 169 Q CA -0.933 54.800 55.803 -0.117 0.000 0.936 169 Q CB 0.456 29.133 28.738 -0.101 0.000 1.127 169 Q HN 0.383 nan 8.270 nan 0.000 0.380 170 P HA -0.095 nan 4.420 nan 0.000 0.266 170 P C 0.066 177.311 177.300 -0.091 0.000 1.195 170 P CA -0.099 62.916 63.100 -0.142 0.000 0.768 170 P CB 0.789 32.404 31.700 -0.141 0.000 0.838 171 V N 2.631 122.485 119.914 -0.101 0.000 2.379 171 V HA -0.069 4.051 4.120 0.000 0.000 0.245 171 V C 0.848 177.050 176.094 0.180 0.000 1.044 171 V CA 1.777 64.117 62.300 0.066 0.000 1.036 171 V CB -1.043 30.903 31.823 0.205 0.000 0.664 171 V HN 0.623 nan 8.190 nan 0.000 0.453 172 F N -2.176 117.848 119.950 0.123 0.000 2.686 172 F HA 0.867 5.395 4.527 0.000 0.000 0.311 172 F C -0.775 175.092 175.800 0.110 0.000 1.128 172 F CA -1.355 56.713 58.000 0.114 0.000 0.946 172 F CB 1.336 40.411 39.000 0.124 0.000 1.336 172 F HN -0.175 nan 8.300 nan 0.000 0.457 173 A N 1.399 124.461 122.820 0.405 0.000 2.398 173 A HA 0.718 5.038 4.320 0.000 0.000 0.301 173 A C -1.882 175.909 177.584 0.345 0.000 1.041 173 A CA -0.834 51.384 52.037 0.302 0.000 0.711 173 A CB 1.443 20.549 19.000 0.177 0.000 1.240 173 A HN 0.850 nan 8.150 nan 0.000 0.420 174 V N 3.134 123.240 119.914 0.319 0.000 2.383 174 V HA 0.369 4.489 4.120 0.000 0.000 0.275 174 V C -0.800 175.365 176.094 0.118 0.000 1.036 174 V CA -0.248 62.170 62.300 0.197 0.000 0.889 174 V CB 0.912 32.850 31.823 0.191 0.000 0.985 174 V HN 0.656 nan 8.190 nan 0.000 0.459 175 L N 4.935 126.175 121.223 0.028 0.000 2.337 175 L HA 0.500 4.841 4.340 0.000 0.000 0.269 175 L C -0.269 176.337 176.870 -0.441 0.000 1.018 175 L CA -0.008 54.781 54.840 -0.084 0.000 0.876 175 L CB 1.150 43.273 42.059 0.106 0.000 1.236 175 L HN 0.564 nan 8.230 nan 0.000 0.436 176 D N 4.578 124.717 120.400 -0.436 0.000 2.441 176 D HA 0.371 5.011 4.640 0.000 0.000 0.231 176 D C -1.878 174.100 176.300 -0.536 0.000 1.073 176 D CA -2.069 51.548 54.000 -0.638 0.000 0.850 176 D CB 2.406 42.615 40.800 -0.984 0.000 1.062 176 D HN 0.119 nan 8.370 nan 0.000 0.524 177 P HA -0.147 nan 4.420 nan 0.000 0.218 177 P C 1.563 178.651 177.300 -0.354 0.000 1.146 177 P CA 0.519 63.431 63.100 -0.315 0.000 0.813 177 P CB 0.444 31.887 31.700 -0.427 0.000 0.778 178 V N -1.465 118.128 119.914 -0.535 0.000 2.392 178 V HA -0.261 3.860 4.120 0.000 0.000 0.249 178 V C 2.026 177.801 176.094 -0.532 0.000 1.059 178 V CA 1.680 63.379 62.300 -1.003 0.000 1.051 178 V CB -1.542 29.917 31.823 -0.607 0.000 0.658 178 V HN 0.072 nan 8.190 nan 0.000 0.455 179 Y N 1.260 121.386 120.300 -0.291 0.000 2.483 179 Y HA -0.149 4.401 4.550 0.000 0.000 0.291 179 Y C 2.798 178.660 175.900 -0.065 0.000 1.143 179 Y CA 1.228 59.243 58.100 -0.142 0.000 1.289 179 Y CB -1.637 36.771 38.460 -0.086 0.000 0.983 179 Y HN 0.539 nan 8.280 nan 0.000 0.556 180 T N -4.260 110.350 114.554 0.093 0.000 3.081 180 T HA -0.081 4.269 4.350 0.000 0.000 0.255 180 T C 1.563 176.413 174.700 0.251 0.000 1.113 180 T CA 0.281 62.471 62.100 0.151 0.000 1.082 180 T CB -0.573 68.375 68.868 0.133 0.000 0.939 180 T HN 0.091 nan 8.240 nan 0.000 0.506 181 Y N 3.384 123.734 120.300 0.085 0.000 2.241 181 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 181 Y C 2.927 178.863 175.900 0.060 0.000 1.166 181 Y CA 1.150 59.292 58.100 0.071 0.000 1.203 181 Y CB -1.387 37.120 38.460 0.078 0.000 0.977 181 Y HN 0.532 nan 8.280 nan 0.000 0.529 182 T N -2.624 112.065 114.554 0.225 0.000 3.129 182 T HA 0.159 4.510 4.350 0.000 0.000 0.251 182 T C 0.628 175.387 174.700 0.098 0.000 1.117 182 T CA -0.147 62.034 62.100 0.134 0.000 1.034 182 T CB -0.633 68.295 68.868 0.100 0.000 0.968 182 T HN -0.006 nan 8.240 nan 0.000 0.526 183 L N 2.436 123.723 121.223 0.107 0.000 2.490 183 L HA 0.267 4.607 4.340 0.000 0.000 0.274 183 L C -2.061 174.849 176.870 0.066 0.000 1.201 183 L CA -1.926 52.962 54.840 0.081 0.000 0.869 183 L CB -0.027 42.084 42.059 0.088 0.000 1.123 183 L HN 0.030 nan 8.230 nan 0.000 0.484 184 P HA 0.057 nan 4.420 nan 0.000 0.268 184 P C -2.019 175.305 177.300 0.039 0.000 1.205 184 P CA -1.041 62.083 63.100 0.041 0.000 0.771 184 P CB 0.169 31.890 31.700 0.035 0.000 0.858 185 P HA -0.217 nan 4.420 nan 0.000 0.217 185 P C 1.555 178.867 177.300 0.021 0.000 1.151 185 P CA 1.499 64.615 63.100 0.025 0.000 0.849 185 P CB -0.044 31.666 31.700 0.017 0.000 0.787 186 R N 0.057 120.569 120.500 0.020 0.000 2.083 186 R HA -0.196 4.144 4.340 0.000 0.000 0.237 186 R C 2.235 178.548 176.300 0.022 0.000 1.137 186 R CA 1.776 57.887 56.100 0.018 0.000 0.951 186 R CB -0.516 29.798 30.300 0.024 0.000 0.851 186 R HN 0.244 nan 8.270 nan 0.000 0.434 187 Q N -0.338 119.481 119.800 0.033 0.000 2.123 187 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 187 Q C 2.179 178.207 176.000 0.045 0.000 0.966 187 Q CA 1.456 57.283 55.803 0.042 0.000 0.845 187 Q CB 0.209 28.976 28.738 0.049 0.000 0.907 187 Q HN 0.234 nan 8.270 nan 0.000 0.439 188 V N 0.896 120.838 119.914 0.046 0.000 2.307 188 V HA -0.269 3.851 4.120 0.000 0.000 0.245 188 V C 2.294 178.411 176.094 0.039 0.000 1.045 188 V CA 1.850 64.182 62.300 0.054 0.000 1.024 188 V CB -0.986 30.872 31.823 0.057 0.000 0.651 188 V HN 0.370 nan 8.190 nan 0.000 0.449 189 A N 0.495 123.323 122.820 0.014 0.000 1.883 189 A HA -0.251 4.069 4.320 0.000 0.000 0.217 189 A C 2.060 179.621 177.584 -0.038 0.000 1.186 189 A CA 2.207 54.230 52.037 -0.023 0.000 0.624 189 A CB -0.746 18.230 19.000 -0.041 0.000 0.822 189 A HN 0.579 nan 8.150 nan 0.000 0.444 190 N N 0.162 118.850 118.700 -0.020 0.000 2.166 190 N HA -0.101 4.639 4.740 0.000 0.000 0.186 190 N C 1.801 177.319 175.510 0.014 0.000 1.019 190 N CA 1.440 54.475 53.050 -0.025 0.000 0.856 190 N CB -0.817 37.674 38.487 0.006 0.000 0.993 190 N HN 0.481 nan 8.380 nan 0.000 0.426 191 G N 0.434 109.262 108.800 0.046 0.000 2.418 191 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 191 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 191 G C 1.679 176.637 174.900 0.097 0.000 1.158 191 G CA 0.735 45.880 45.100 0.076 0.000 0.771 191 G HN 0.203 nan 8.290 nan 0.000 0.545 192 V N 0.374 120.345 119.914 0.095 0.000 2.358 192 V HA -0.141 3.979 4.120 0.000 0.000 0.246 192 V C 3.005 179.223 176.094 0.206 0.000 1.047 192 V CA 1.362 63.762 62.300 0.166 0.000 1.035 192 V CB -0.214 31.701 31.823 0.153 0.000 0.658 192 V HN 0.244 nan 8.190 nan 0.000 0.452 193 V N 0.274 120.211 119.914 0.037 0.000 2.307 193 V HA -0.264 3.856 4.120 0.000 0.000 0.245 193 V C 2.366 178.493 176.094 0.056 0.000 1.045 193 V CA 2.366 64.602 62.300 -0.106 0.000 1.024 193 V CB -0.635 30.912 31.823 -0.459 0.000 0.651 193 V HN 0.586 nan 8.190 nan 0.000 0.449 194 D N 0.200 120.648 120.400 0.079 0.000 2.117 194 D HA -0.140 4.500 4.640 0.000 0.000 0.197 194 D C 2.152 178.663 176.300 0.352 0.000 0.987 194 D CA 1.620 55.756 54.000 0.228 0.000 0.829 194 D CB -0.158 40.786 40.800 0.239 0.000 0.961 194 D HN 0.362 nan 8.370 nan 0.000 0.460 195 A N -0.432 122.530 122.820 0.237 0.000 1.902 195 A HA -0.139 4.181 4.320 0.000 0.000 0.217 195 A C 2.283 180.052 177.584 0.308 0.000 1.181 195 A CA 1.219 53.382 52.037 0.210 0.000 0.623 195 A CB -1.225 17.869 19.000 0.155 0.000 0.818 195 A HN 0.392 nan 8.150 nan 0.000 0.443 196 F N 0.459 120.558 119.950 0.249 0.000 2.095 196 F HA -0.186 4.341 4.527 0.000 0.000 0.298 196 F C 2.293 178.277 175.800 0.306 0.000 1.104 196 F CA 2.103 60.295 58.000 0.320 0.000 1.232 196 F CB -0.066 39.237 39.000 0.505 0.000 0.987 196 F HN 0.052 nan 8.300 nan 0.000 0.475 197 V N -0.213 120.026 119.914 0.542 0.000 2.323 197 V HA -0.305 3.815 4.120 0.000 0.000 0.244 197 V C 2.361 178.609 176.094 0.257 0.000 1.041 197 V CA 2.123 64.650 62.300 0.379 0.000 1.025 197 V CB -0.982 30.996 31.823 0.258 0.000 0.656 197 V HN 0.408 nan 8.190 nan 0.000 0.451 198 H N 0.143 119.359 119.070 0.244 0.000 2.390 198 H HA -0.178 4.378 4.556 0.000 0.000 0.298 198 H C 2.455 177.783 175.328 0.001 0.000 1.106 198 H CA 2.085 58.228 56.048 0.159 0.000 1.297 198 H CB -0.133 29.787 29.762 0.264 0.000 1.375 198 H HN 0.433 nan 8.280 nan 0.000 0.509 199 T N 0.796 115.435 114.554 0.141 0.000 2.701 199 T HA -0.119 4.231 4.350 0.000 0.000 0.263 199 T C 2.397 177.105 174.700 0.013 0.000 1.040 199 T CA 1.708 63.822 62.100 0.023 0.000 1.147 199 T CB -0.546 68.280 68.868 -0.069 0.000 0.865 199 T HN 0.381 nan 8.240 nan 0.000 0.426 200 V N 0.887 120.823 119.914 0.038 0.000 2.626 200 V HA -0.067 4.053 4.120 0.000 0.000 0.252 200 V C 2.137 178.238 176.094 0.012 0.000 1.067 200 V CA 1.401 63.784 62.300 0.139 0.000 1.081 200 V CB -0.700 31.315 31.823 0.319 0.000 0.686 200 V HN 0.333 nan 8.190 nan 0.000 0.468 201 E N 0.873 120.951 120.200 -0.203 0.000 2.265 201 E HA -0.202 4.148 4.350 0.000 0.000 0.196 201 E C 2.025 178.301 176.600 -0.539 0.000 0.996 201 E CA 1.599 57.665 56.400 -0.558 0.000 0.832 201 E CB -0.112 28.784 29.700 -1.341 0.000 0.756 201 E HN 0.814 nan 8.360 nan 0.000 0.491 202 Q N -1.432 118.192 119.800 -0.293 0.000 2.247 202 Q HA 0.052 4.392 4.340 0.000 0.000 0.211 202 Q C 0.793 176.809 176.000 0.025 0.000 0.861 202 Q CA 0.023 55.751 55.803 -0.125 0.000 0.949 202 Q CB 0.549 29.272 28.738 -0.024 0.000 1.115 202 Q HN 0.251 nan 8.270 nan 0.000 0.507 203 Y N -1.134 119.095 120.300 -0.118 0.000 2.820 203 Y HA 0.206 4.756 4.550 0.000 0.000 0.261 203 Y C 0.246 176.083 175.900 -0.104 0.000 1.123 203 Y CA -0.051 58.000 58.100 -0.082 0.000 1.217 203 Y CB 0.913 39.340 38.460 -0.056 0.000 1.432 203 Y HN -0.260 nan 8.280 nan 0.000 0.461 204 V N 4.408 124.104 119.914 -0.364 0.000 2.229 204 V HA 0.276 4.396 4.120 0.000 0.000 0.245 204 V C 0.281 176.202 176.094 -0.289 0.000 1.243 204 V CA 0.980 62.985 62.300 -0.492 0.000 1.176 204 V CB -1.225 30.293 31.823 -0.508 0.000 1.323 204 V HN 0.666 nan 8.190 nan 0.000 0.499 205 T N 1.464 115.844 114.554 -0.290 0.000 2.227 205 T HA 0.472 4.822 4.350 0.000 0.000 0.178 205 T C -0.149 174.443 174.700 -0.181 0.000 0.695 205 T CA -0.748 61.237 62.100 -0.193 0.000 1.318 205 T CB 0.960 69.732 68.868 -0.159 0.000 2.485 205 T HN 0.261 nan 8.240 nan 0.000 0.424 206 K N 2.525 122.838 120.400 -0.145 0.000 2.123 206 K HA 0.606 4.926 4.320 0.000 0.000 0.259 206 K C -2.807 173.720 176.600 -0.122 0.000 0.960 206 K CA -2.415 53.800 56.287 -0.120 0.000 0.872 206 K CB 1.224 33.670 32.500 -0.089 0.000 1.079 206 K HN 0.352 nan 8.250 nan 0.000 0.440 207 P HA 0.098 nan 4.420 nan 0.000 0.276 207 P C -1.014 176.241 177.300 -0.075 0.000 1.253 207 P CA -0.259 62.783 63.100 -0.096 0.000 0.766 207 P CB 0.745 32.396 31.700 -0.082 0.000 0.845 208 V N 3.241 123.110 119.914 -0.075 0.000 2.789 208 V HA 0.177 4.297 4.120 0.000 0.000 0.311 208 V C 0.266 176.323 176.094 -0.063 0.000 1.073 208 V CA -0.443 61.815 62.300 -0.071 0.000 0.921 208 V CB 2.266 34.033 31.823 -0.092 0.000 1.009 208 V HN 0.378 nan 8.190 nan 0.000 0.426 209 D N 3.764 124.134 120.400 -0.051 0.000 2.801 209 D HA 0.323 4.963 4.640 0.000 0.000 0.232 209 D C 0.277 176.553 176.300 -0.040 0.000 1.128 209 D CA 0.079 54.059 54.000 -0.034 0.000 1.003 209 D CB 0.238 41.024 40.800 -0.023 0.000 1.110 209 D HN 0.669 nan 8.370 nan 0.000 0.477 210 A N 2.723 125.508 122.820 -0.060 0.000 2.654 210 A HA 0.238 4.558 4.320 0.000 0.000 0.345 210 A C 1.346 178.950 177.584 0.032 0.000 1.368 210 A CA -0.639 51.358 52.037 -0.068 0.000 0.895 210 A CB 0.354 19.135 19.000 -0.364 0.000 1.143 210 A HN 0.263 nan 8.150 nan 0.000 0.490 211 K N 1.321 121.737 120.400 0.027 0.000 2.097 211 K HA -0.087 4.233 4.320 0.000 0.000 0.205 211 K C 1.346 177.925 176.600 -0.035 0.000 1.050 211 K CA 1.125 57.418 56.287 0.010 0.000 0.938 211 K CB -0.094 32.404 32.500 -0.002 0.000 0.718 211 K HN 0.651 nan 8.250 nan 0.000 0.442 212 I N 0.950 121.464 120.570 -0.092 0.000 2.163 212 I HA -0.220 3.950 4.170 0.000 0.000 0.240 212 I C 2.084 177.924 176.117 -0.461 0.000 1.081 212 I CA 1.724 62.786 61.300 -0.396 0.000 1.353 212 I CB -1.414 36.267 38.000 -0.532 0.000 1.054 212 I HN 0.205 nan 8.210 nan 0.000 0.407 213 H N 1.101 119.986 119.070 -0.308 0.000 2.321 213 H HA -0.202 4.354 4.556 0.000 0.000 0.295 213 H C 1.975 177.255 175.328 -0.079 0.000 1.102 213 H CA 1.984 57.931 56.048 -0.169 0.000 1.266 213 H CB -0.428 29.284 29.762 -0.085 0.000 1.363 213 H HN 0.313 nan 8.280 nan 0.000 0.492 214 D N -0.098 120.368 120.400 0.110 0.000 2.097 214 D HA -0.094 4.546 4.640 0.000 0.000 0.195 214 D C 2.289 178.564 176.300 -0.042 0.000 0.989 214 D CA 0.748 54.810 54.000 0.104 0.000 0.827 214 D CB 0.012 40.922 40.800 0.182 0.000 0.966 214 D HN 0.173 nan 8.370 nan 0.000 0.456 215 R N -0.025 120.473 120.500 -0.004 0.000 2.092 215 R HA -0.063 4.277 4.340 0.000 0.000 0.231 215 R C 2.254 178.642 176.300 0.146 0.000 1.119 215 R CA 0.484 56.610 56.100 0.044 0.000 0.970 215 R CB -0.803 29.546 30.300 0.081 0.000 0.864 215 R HN 0.261 nan 8.270 nan 0.000 0.440 216 F N 0.682 120.554 119.950 -0.130 0.000 2.146 216 F HA 0.006 4.533 4.527 0.000 0.000 0.298 216 F C 2.512 178.187 175.800 -0.209 0.000 1.096 216 F CA 0.494 58.403 58.000 -0.152 0.000 1.275 216 F CB -1.251 37.660 39.000 -0.149 0.000 1.008 216 F HN 0.024 nan 8.300 nan 0.000 0.480 217 A N 0.043 122.820 122.820 -0.073 0.000 1.877 217 A HA -0.215 4.105 4.320 0.000 0.000 0.216 217 A C 2.141 179.472 177.584 -0.422 0.000 1.186 217 A CA 1.860 53.720 52.037 -0.295 0.000 0.620 217 A CB -0.906 17.805 19.000 -0.483 0.000 0.822 217 A HN 0.410 nan 8.150 nan 0.000 0.443 218 E N -0.698 119.213 120.200 -0.480 0.000 2.110 218 E HA -0.101 4.249 4.350 0.000 0.000 0.193 218 E C 2.081 178.542 176.600 -0.232 0.000 0.988 218 E CA 0.808 56.988 56.400 -0.368 0.000 0.804 218 E CB -0.362 29.185 29.700 -0.256 0.000 0.745 218 E HN 0.622 nan 8.360 nan 0.000 0.458 219 G N 1.032 109.734 108.800 -0.163 0.000 2.418 219 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 219 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 219 G C 1.584 176.395 174.900 -0.148 0.000 1.158 219 G CA 0.548 45.568 45.100 -0.134 0.000 0.771 219 G HN 0.121 nan 8.290 nan 0.000 0.545 220 I N 0.362 120.833 120.570 -0.164 0.000 2.179 220 I HA -0.136 4.034 4.170 0.000 0.000 0.242 220 I C 2.710 178.749 176.117 -0.130 0.000 1.088 220 I CA 0.750 61.966 61.300 -0.141 0.000 1.357 220 I CB -0.204 37.709 38.000 -0.144 0.000 1.051 220 I HN 0.124 nan 8.210 nan 0.000 0.409 221 L N 0.001 121.096 121.223 -0.213 0.000 2.046 221 L HA -0.215 4.125 4.340 0.000 0.000 0.208 221 L C 2.525 179.278 176.870 -0.195 0.000 1.077 221 L CA 1.290 55.974 54.840 -0.260 0.000 0.747 221 L CB -0.552 41.283 42.059 -0.373 0.000 0.896 221 L HN 0.251 nan 8.230 nan 0.000 0.432 222 L N -0.838 120.246 121.223 -0.232 0.000 2.083 222 L HA -0.191 4.149 4.340 0.000 0.000 0.209 222 L C 2.609 179.387 176.870 -0.152 0.000 1.083 222 L CA 1.428 56.121 54.840 -0.245 0.000 0.752 222 L CB -0.748 41.183 42.059 -0.212 0.000 0.899 222 L HN 0.243 nan 8.230 nan 0.000 0.433 223 T N -0.060 114.439 114.554 -0.092 0.000 2.777 223 T HA -0.104 4.246 4.350 0.000 0.000 0.266 223 T C 1.948 176.666 174.700 0.030 0.000 1.040 223 T CA 1.060 63.142 62.100 -0.030 0.000 1.141 223 T CB -0.175 68.680 68.868 -0.020 0.000 0.868 223 T HN 0.178 nan 8.240 nan 0.000 0.444 224 L N 0.244 121.510 121.223 0.071 0.000 2.083 224 L HA -0.018 4.322 4.340 0.000 0.000 0.209 224 L C 2.388 179.392 176.870 0.223 0.000 1.083 224 L CA 1.125 56.095 54.840 0.217 0.000 0.752 224 L CB -0.549 41.734 42.059 0.374 0.000 0.899 224 L HN 0.265 nan 8.230 nan 0.000 0.433 225 I N -0.338 120.197 120.570 -0.059 0.000 2.252 225 I HA -0.255 3.916 4.170 0.000 0.000 0.245 225 I C 2.618 178.721 176.117 -0.025 0.000 1.102 225 I CA 1.066 62.167 61.300 -0.331 0.000 1.385 225 I CB -0.084 37.528 38.000 -0.647 0.000 1.064 225 I HN 0.249 nan 8.210 nan 0.000 0.414 226 E N 1.131 121.318 120.200 -0.022 0.000 2.046 226 E HA -0.202 4.148 4.350 0.000 0.000 0.190 226 E C 1.444 178.091 176.600 0.079 0.000 0.982 226 E CA 1.676 58.087 56.400 0.018 0.000 0.800 226 E CB 0.018 29.709 29.700 -0.014 0.000 0.756 226 E HN 0.305 nan 8.360 nan 0.000 0.449 227 D N -1.204 119.253 120.400 0.095 0.000 2.392 227 D HA 0.181 4.821 4.640 0.000 0.000 0.206 227 D C 1.546 177.931 176.300 0.141 0.000 1.046 227 D CA 0.811 54.873 54.000 0.103 0.000 0.865 227 D CB -0.048 40.800 40.800 0.080 0.000 0.969 227 D HN 0.284 nan 8.370 nan 0.000 0.509 228 G N 2.119 111.045 108.800 0.210 0.000 2.514 228 G HA2 -0.232 3.729 3.960 0.000 0.000 0.217 228 G HA3 -0.232 3.729 3.960 0.000 0.000 0.217 228 G C -0.674 174.331 174.900 0.176 0.000 1.198 228 G CA 0.686 45.929 45.100 0.238 0.000 0.780 228 G HN 0.283 nan 8.290 nan 0.000 0.565 229 P HA -0.027 nan 4.420 nan 0.000 0.216 229 P C 1.726 179.083 177.300 0.094 0.000 1.150 229 P CA 1.347 64.529 63.100 0.138 0.000 0.837 229 P CB -0.018 31.789 31.700 0.178 0.000 0.786 230 K N -0.510 119.946 120.400 0.094 0.000 2.147 230 K HA -0.039 4.281 4.320 0.000 0.000 0.205 230 K C 2.097 178.726 176.600 0.050 0.000 1.049 230 K CA 1.309 57.634 56.287 0.064 0.000 0.936 230 K CB -0.559 31.977 32.500 0.060 0.000 0.722 230 K HN 0.056 nan 8.250 nan 0.000 0.446 231 A N 1.285 124.143 122.820 0.063 0.000 1.972 231 A HA -0.105 4.215 4.320 0.000 0.000 0.219 231 A C 2.033 179.641 177.584 0.040 0.000 1.169 231 A CA 1.148 53.217 52.037 0.054 0.000 0.635 231 A CB -0.440 18.606 19.000 0.078 0.000 0.810 231 A HN 0.148 nan 8.150 nan 0.000 0.446 232 L N -1.204 120.044 121.223 0.041 0.000 2.131 232 L HA -0.088 4.252 4.340 0.000 0.000 0.206 232 L C 2.439 179.320 176.870 0.019 0.000 1.087 232 L CA 1.331 56.188 54.840 0.028 0.000 0.767 232 L CB -0.336 41.738 42.059 0.025 0.000 0.917 232 L HN 0.295 nan 8.230 nan 0.000 0.441 233 K N 0.138 120.551 120.400 0.022 0.000 2.186 233 K HA 0.009 4.329 4.320 0.000 0.000 0.202 233 K C 0.174 176.774 176.600 0.001 0.000 1.052 233 K CA 0.749 57.045 56.287 0.014 0.000 0.965 233 K CB 0.254 32.768 32.500 0.022 0.000 0.746 233 K HN 0.275 nan 8.250 nan 0.000 0.457 234 E N 0.811 121.007 120.200 -0.006 0.000 3.651 234 E HA 0.088 4.438 4.350 0.000 0.000 0.220 234 E C -2.200 174.359 176.600 -0.068 0.000 1.222 234 E CA -1.367 55.014 56.400 -0.032 0.000 1.114 234 E CB 1.226 30.914 29.700 -0.019 0.000 1.278 234 E HN 0.031 nan 8.360 nan 0.000 0.412 235 P HA -0.156 nan 4.420 nan 0.000 0.222 235 P C 0.357 177.458 177.300 -0.331 0.000 1.147 235 P CA 1.100 64.139 63.100 -0.101 0.000 0.790 235 P CB 0.370 32.043 31.700 -0.046 0.000 0.780 236 E N -0.826 119.092 120.200 -0.470 0.000 2.499 236 E HA 0.063 4.413 4.350 0.000 0.000 0.199 236 E C 0.394 176.642 176.600 -0.586 0.000 1.016 236 E CA -0.331 55.449 56.400 -1.034 0.000 0.933 236 E CB -0.129 29.187 29.700 -0.640 0.000 1.050 236 E HN 0.080 nan 8.360 nan 0.000 0.462 237 N N 1.103 119.645 118.700 -0.264 0.000 2.402 237 N HA -0.059 4.681 4.740 0.000 0.000 0.252 237 N C 0.372 175.925 175.510 0.071 0.000 1.118 237 N CA 0.110 53.131 53.050 -0.049 0.000 0.945 237 N CB 0.346 38.823 38.487 -0.015 0.000 1.147 237 N HN 0.134 nan 8.380 nan 0.000 0.495 238 Y N 4.344 124.696 120.300 0.086 0.000 2.114 238 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 238 Y C 1.307 177.296 175.900 0.148 0.000 1.165 238 Y CA 1.980 60.204 58.100 0.208 0.000 1.148 238 Y CB 0.162 38.732 38.460 0.183 0.000 0.972 238 Y HN 0.524 nan 8.280 nan 0.000 0.504 239 D N -0.687 119.809 120.400 0.160 0.000 2.117 239 D HA -0.181 4.459 4.640 0.000 0.000 0.197 239 D C 2.422 178.729 176.300 0.012 0.000 0.987 239 D CA 1.629 55.669 54.000 0.067 0.000 0.829 239 D CB -0.532 40.333 40.800 0.108 0.000 0.961 239 D HN 0.330 nan 8.370 nan 0.000 0.460 240 V N 1.485 121.419 119.914 0.033 0.000 2.270 240 V HA -0.201 3.919 4.120 0.000 0.000 0.245 240 V C 2.444 178.562 176.094 0.040 0.000 1.043 240 V CA 1.409 63.732 62.300 0.039 0.000 1.014 240 V CB -0.245 31.602 31.823 0.041 0.000 0.645 240 V HN 0.078 nan 8.190 nan 0.000 0.447 241 R N 0.487 121.006 120.500 0.032 0.000 2.120 241 R HA -0.024 4.316 4.340 0.000 0.000 0.234 241 R C 2.270 178.576 176.300 0.009 0.000 1.123 241 R CA 1.475 57.608 56.100 0.055 0.000 0.975 241 R CB -1.372 29.022 30.300 0.157 0.000 0.866 241 R HN 0.547 nan 8.270 nan 0.000 0.446 242 A N 1.637 124.392 122.820 -0.109 0.000 1.898 242 A HA -0.128 4.192 4.320 0.000 0.000 0.216 242 A C 1.932 179.609 177.584 0.154 0.000 1.181 242 A CA 1.233 53.273 52.037 0.004 0.000 0.620 242 A CB -0.377 18.510 19.000 -0.187 0.000 0.819 242 A HN 0.240 nan 8.150 nan 0.000 0.442 243 N N 0.271 119.021 118.700 0.082 0.000 2.104 243 N HA -0.134 4.606 4.740 0.000 0.000 0.190 243 N C 1.758 177.353 175.510 0.142 0.000 1.024 243 N CA 1.707 54.822 53.050 0.109 0.000 0.853 243 N CB -0.456 38.072 38.487 0.068 0.000 1.008 243 N HN 0.261 nan 8.380 nan 0.000 0.424 244 V N 1.723 121.714 119.914 0.129 0.000 2.358 244 V HA -0.167 3.954 4.120 0.000 0.000 0.246 244 V C 2.436 178.625 176.094 0.157 0.000 1.047 244 V CA 1.308 63.690 62.300 0.136 0.000 1.035 244 V CB -0.427 31.472 31.823 0.128 0.000 0.658 244 V HN 0.302 nan 8.190 nan 0.000 0.452 245 M N -1.188 118.529 119.600 0.195 0.000 2.117 245 M HA -0.229 4.251 4.480 0.000 0.000 0.262 245 M C 2.141 178.645 176.300 0.341 0.000 1.065 245 M CA 2.172 57.622 55.300 0.249 0.000 1.114 245 M CB -0.243 32.516 32.600 0.266 0.000 1.361 245 M HN 0.563 nan 8.290 nan 0.000 0.408 246 W N 0.565 121.932 121.300 0.111 0.000 2.418 246 W HA -0.110 4.550 4.660 0.000 0.000 0.292 246 W C 2.114 178.617 176.519 -0.027 0.000 1.213 246 W CA 1.136 58.480 57.345 -0.001 0.000 1.283 246 W CB -0.114 29.237 29.460 -0.182 0.000 1.119 246 W HN 0.392 nan 8.180 nan 0.000 0.542 247 A N 0.980 123.818 122.820 0.031 0.000 1.908 247 A HA -0.174 4.146 4.320 0.000 0.000 0.218 247 A C 2.052 179.583 177.584 -0.089 0.000 1.181 247 A CA 2.591 54.585 52.037 -0.073 0.000 0.627 247 A CB -1.300 17.710 19.000 0.017 0.000 0.818 247 A HN 0.294 nan 8.150 nan 0.000 0.445 248 A N -1.314 121.501 122.820 -0.009 0.000 1.930 248 A HA -0.050 4.270 4.320 0.000 0.000 0.217 248 A C 2.283 179.821 177.584 -0.078 0.000 1.175 248 A CA 2.195 54.227 52.037 -0.008 0.000 0.627 248 A CB -1.180 17.848 19.000 0.046 0.000 0.815 248 A HN 0.432 nan 8.150 nan 0.000 0.443 249 T N -0.004 114.476 114.554 -0.124 0.000 2.746 249 T HA -0.138 4.212 4.350 0.000 0.000 0.267 249 T C 2.046 176.555 174.700 -0.318 0.000 1.039 249 T CA 1.588 63.563 62.100 -0.208 0.000 1.142 249 T CB -0.216 68.484 68.868 -0.281 0.000 0.866 249 T HN 0.433 nan 8.240 nan 0.000 0.444 250 Q N 0.695 120.223 119.800 -0.454 0.000 2.230 250 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 250 Q C 2.591 178.476 176.000 -0.193 0.000 0.963 250 Q CA 1.100 56.668 55.803 -0.393 0.000 0.866 250 Q CB -0.704 27.738 28.738 -0.492 0.000 0.931 250 Q HN 0.576 nan 8.270 nan 0.000 0.452 251 A N 0.467 123.207 122.820 -0.132 0.000 2.019 251 A HA -0.097 4.223 4.320 0.000 0.000 0.219 251 A C 1.603 179.206 177.584 0.032 0.000 1.164 251 A CA 1.112 53.130 52.037 -0.030 0.000 0.644 251 A CB -0.231 18.776 19.000 0.011 0.000 0.805 251 A HN 0.340 nan 8.150 nan 0.000 0.449 252 L N -1.220 119.993 121.223 -0.018 0.000 2.959 252 L HA 0.280 4.620 4.340 0.000 0.000 0.259 252 L C 1.506 178.376 176.870 -0.001 0.000 1.185 252 L CA -0.017 54.840 54.840 0.028 0.000 0.998 252 L CB -0.278 41.756 42.059 -0.042 0.000 1.337 252 L HN 0.285 nan 8.230 nan 0.000 0.555 253 N N 1.536 120.210 118.700 -0.043 0.000 2.216 253 N HA -0.111 4.629 4.740 0.000 0.000 0.183 253 N C 1.526 177.021 175.510 -0.024 0.000 1.017 253 N CA 1.600 54.615 53.050 -0.057 0.000 0.861 253 N CB 0.416 38.839 38.487 -0.108 0.000 0.986 253 N HN 0.490 nan 8.380 nan 0.000 0.428 254 G N 0.346 109.143 108.800 -0.006 0.000 2.316 254 G HA2 -0.230 3.730 3.960 0.000 0.000 0.203 254 G HA3 -0.230 3.730 3.960 0.000 0.000 0.203 254 G C 0.769 175.639 174.900 -0.051 0.000 0.999 254 G CA 0.337 45.433 45.100 -0.006 0.000 0.649 254 G HN 0.309 nan 8.290 nan 0.000 0.489 255 L N 2.163 123.349 121.223 -0.061 0.000 1.994 255 L HA 0.238 4.578 4.340 0.000 0.000 0.208 255 L C 2.751 179.526 176.870 -0.158 0.000 1.071 255 L CA 2.812 57.590 54.840 -0.104 0.000 0.745 255 L CB -0.539 41.496 42.059 -0.040 0.000 0.892 255 L HN 0.705 nan 8.230 nan 0.000 0.431 256 I N -3.529 117.005 120.570 -0.060 0.000 2.928 256 I HA 0.142 4.313 4.170 0.000 0.000 0.266 256 I C 1.802 177.977 176.117 0.097 0.000 1.234 256 I CA 1.042 62.332 61.300 -0.017 0.000 1.483 256 I CB -0.930 37.086 38.000 0.027 0.000 1.097 256 I HN 0.227 nan 8.210 nan 0.000 0.455 257 G N 0.969 109.803 108.800 0.057 0.000 3.126 257 G HA2 0.484 4.444 3.960 0.000 0.000 0.224 257 G HA3 0.484 4.444 3.960 0.000 0.000 0.224 257 G C 0.712 175.616 174.900 0.007 0.000 1.142 257 G CA 0.245 45.390 45.100 0.075 0.000 0.759 257 G HN 0.487 nan 8.290 nan 0.000 0.550 258 A N 0.379 123.132 122.820 -0.112 0.000 2.476 258 A HA 0.507 4.827 4.320 0.000 0.000 0.275 258 A C 1.663 179.028 177.584 -0.365 0.000 1.133 258 A CA 0.713 52.468 52.037 -0.470 0.000 0.797 258 A CB -0.519 17.778 19.000 -1.173 0.000 1.081 258 A HN 1.522 nan 8.150 nan 0.000 0.510 259 G N 1.076 109.819 108.800 -0.095 0.000 2.162 259 G HA2 -0.089 3.871 3.960 0.000 0.000 0.260 259 G HA3 -0.089 3.871 3.960 0.000 0.000 0.260 259 G C 0.363 175.259 174.900 -0.007 0.000 0.976 259 G CA 0.744 45.914 45.100 0.117 0.000 0.655 259 G HN 2.241 nan 8.290 nan 0.000 0.533 260 V N -2.798 117.081 119.914 -0.059 0.000 2.769 260 V HA 0.904 5.024 4.120 0.000 0.000 0.312 260 V C -1.989 174.091 176.094 -0.023 0.000 1.058 260 V CA -2.771 59.482 62.300 -0.078 0.000 0.952 260 V CB 1.737 33.481 31.823 -0.131 0.000 1.019 260 V HN 0.056 nan 8.190 nan 0.000 0.445 261 P HA 0.237 nan 4.420 nan 0.000 0.265 261 P C -0.925 176.350 177.300 -0.041 0.000 1.193 261 P CA 0.324 63.406 63.100 -0.030 0.000 0.765 261 P CB 0.228 31.892 31.700 -0.060 0.000 0.823 262 Q N 1.218 121.009 119.800 -0.015 0.000 2.365 262 Q HA 0.200 4.540 4.340 0.000 0.000 0.269 262 Q C 0.188 176.120 176.000 -0.114 0.000 1.061 262 Q CA -0.684 55.077 55.803 -0.071 0.000 0.816 262 Q CB 2.399 31.221 28.738 0.140 0.000 1.325 262 Q HN 0.384 nan 8.270 nan 0.000 0.446 263 D N 1.236 121.439 120.400 -0.328 0.000 2.306 263 D HA -0.042 4.598 4.640 0.000 0.000 0.239 263 D C -0.004 176.242 176.300 -0.090 0.000 1.105 263 D CA 0.892 54.763 54.000 -0.214 0.000 0.950 263 D CB 0.184 40.857 40.800 -0.212 0.000 1.036 263 D HN 0.750 nan 8.370 nan 0.000 0.428 264 W N -1.095 120.195 121.300 -0.017 0.000 2.062 264 W HA -0.311 4.349 4.660 0.000 0.000 0.257 264 W C 1.452 177.996 176.519 0.041 0.000 1.024 264 W CA 0.363 57.697 57.345 -0.018 0.000 0.471 264 W CB -1.898 27.523 29.460 -0.065 0.000 2.039 264 W HN 0.196 nan 8.180 nan 0.000 1.321 265 A N -0.460 122.451 122.820 0.152 0.000 1.969 265 A HA -0.145 4.175 4.320 0.000 0.000 0.218 265 A C 1.753 179.394 177.584 0.096 0.000 1.169 265 A CA 2.297 54.399 52.037 0.108 0.000 0.635 265 A CB -0.853 18.170 19.000 0.039 0.000 0.810 265 A HN 0.339 nan 8.150 nan 0.000 0.445 266 T N -0.976 113.626 114.554 0.081 0.000 2.746 266 T HA -0.143 4.207 4.350 0.000 0.000 0.267 266 T C 1.812 176.575 174.700 0.105 0.000 1.039 266 T CA 1.990 64.112 62.100 0.037 0.000 1.142 266 T CB -0.400 68.451 68.868 -0.028 0.000 0.866 266 T HN 0.683 nan 8.240 nan 0.000 0.444 267 H N 0.401 119.558 119.070 0.145 0.000 2.353 267 H HA 0.067 4.623 4.556 0.000 0.000 0.300 267 H C 2.285 177.739 175.328 0.211 0.000 1.090 267 H CA 1.278 57.463 56.048 0.228 0.000 1.327 267 H CB -0.132 29.833 29.762 0.339 0.000 1.383 267 H HN 0.160 nan 8.280 nan 0.000 0.508 268 M N -0.359 119.412 119.600 0.285 0.000 2.099 268 M HA -0.093 4.387 4.480 0.000 0.000 0.262 268 M C 2.303 178.740 176.300 0.228 0.000 1.067 268 M CA 1.189 56.623 55.300 0.224 0.000 1.124 268 M CB -0.884 31.820 32.600 0.173 0.000 1.353 268 M HN 0.273 nan 8.290 nan 0.000 0.410 269 L N -0.637 120.681 121.223 0.158 0.000 2.083 269 L HA -0.118 4.222 4.340 0.000 0.000 0.209 269 L C 2.571 179.589 176.870 0.247 0.000 1.083 269 L CA 1.352 56.286 54.840 0.156 0.000 0.752 269 L CB -1.367 40.632 42.059 -0.101 0.000 0.899 269 L HN 0.381 nan 8.230 nan 0.000 0.433 270 G N -1.072 107.821 108.800 0.155 0.000 2.408 270 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 270 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 270 G C 1.349 176.336 174.900 0.145 0.000 1.150 270 G CA 0.910 46.071 45.100 0.102 0.000 0.776 270 G HN 0.443 nan 8.290 nan 0.000 0.542 271 H N 0.750 119.894 119.070 0.124 0.000 2.387 271 H HA -0.024 4.532 4.556 0.000 0.000 0.299 271 H C 2.331 177.724 175.328 0.108 0.000 1.099 271 H CA 1.821 57.941 56.048 0.120 0.000 1.315 271 H CB 0.173 30.005 29.762 0.118 0.000 1.380 271 H HN 0.241 nan 8.280 nan 0.000 0.513 272 E N 0.430 120.691 120.200 0.102 0.000 2.150 272 E HA -0.103 4.247 4.350 0.000 0.000 0.193 272 E C 2.509 179.071 176.600 -0.064 0.000 0.985 272 E CA 0.709 57.124 56.400 0.025 0.000 0.814 272 E CB -0.153 29.634 29.700 0.145 0.000 0.752 272 E HN 0.564 nan 8.360 nan 0.000 0.466 273 L N 0.546 121.767 121.223 -0.002 0.000 2.093 273 L HA -0.135 4.205 4.340 0.000 0.000 0.208 273 L C 2.476 179.318 176.870 -0.046 0.000 1.085 273 L CA 1.256 56.100 54.840 0.006 0.000 0.755 273 L CB -0.617 41.455 42.059 0.021 0.000 0.904 273 L HN 0.087 nan 8.230 nan 0.000 0.435 274 T N -0.104 114.396 114.554 -0.091 0.000 2.737 274 T HA -0.141 4.209 4.350 0.000 0.000 0.265 274 T C 2.009 176.617 174.700 -0.154 0.000 1.038 274 T CA 1.376 63.413 62.100 -0.106 0.000 1.144 274 T CB -0.165 68.654 68.868 -0.082 0.000 0.866 274 T HN 0.437 nan 8.240 nan 0.000 0.434 275 A N 0.744 123.410 122.820 -0.256 0.000 1.933 275 A HA 0.030 4.350 4.320 0.000 0.000 0.218 275 A C 2.239 179.714 177.584 -0.182 0.000 1.175 275 A CA 1.606 53.510 52.037 -0.221 0.000 0.628 275 A CB -0.520 18.330 19.000 -0.249 0.000 0.814 275 A HN 0.520 nan 8.150 nan 0.000 0.444 276 M N -2.528 116.920 119.600 -0.254 0.000 2.466 276 M HA 0.061 4.541 4.480 0.000 0.000 0.265 276 M C 1.209 177.199 176.300 -0.517 0.000 1.122 276 M CA 1.076 56.118 55.300 -0.429 0.000 1.157 276 M CB 0.331 32.545 32.600 -0.643 0.000 1.352 276 M HN 0.467 nan 8.290 nan 0.000 0.464 277 H N -1.270 117.748 119.070 -0.088 0.000 2.893 277 H HA 0.375 4.931 4.556 0.000 0.000 0.270 277 H C 1.159 176.445 175.328 -0.070 0.000 1.095 277 H CA 0.672 56.673 56.048 -0.077 0.000 1.186 277 H CB 0.725 30.429 29.762 -0.097 0.000 1.562 277 H HN 0.531 nan 8.280 nan 0.000 0.536 278 G N 1.730 110.533 108.800 0.004 0.000 2.155 278 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 278 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 278 G C 0.367 175.259 174.900 -0.014 0.000 0.983 278 G CA 0.294 45.389 45.100 -0.007 0.000 0.676 278 G HN 0.260 nan 8.290 nan 0.000 0.528 279 L N 0.704 121.899 121.223 -0.047 0.000 2.461 279 L HA 0.246 4.586 4.340 0.000 0.000 0.272 279 L C 0.519 177.350 176.870 -0.065 0.000 1.197 279 L CA -0.673 54.100 54.840 -0.112 0.000 0.836 279 L CB 0.209 42.102 42.059 -0.277 0.000 1.105 279 L HN 0.052 nan 8.230 nan 0.000 0.477 280 D N 0.097 120.469 120.400 -0.047 0.000 2.449 280 D HA -0.077 4.563 4.640 0.000 0.000 0.236 280 D C 0.932 177.231 176.300 -0.002 0.000 1.149 280 D CA 0.124 54.124 54.000 0.000 0.000 0.878 280 D CB 0.605 41.410 40.800 0.008 0.000 1.198 280 D HN 0.507 nan 8.370 nan 0.000 0.446 281 H N 2.358 121.404 119.070 -0.039 0.000 2.292 281 H HA -0.249 4.307 4.556 0.000 0.000 0.292 281 H C 1.703 176.979 175.328 -0.087 0.000 1.100 281 H CA 2.843 58.866 56.048 -0.041 0.000 1.238 281 H CB -0.087 29.681 29.762 0.012 0.000 1.355 281 H HN 0.442 nan 8.280 nan 0.000 0.484 282 A N 0.148 122.817 122.820 -0.251 0.000 1.969 282 A HA -0.163 4.157 4.320 0.000 0.000 0.218 282 A C 2.351 179.748 177.584 -0.312 0.000 1.169 282 A CA 1.476 53.306 52.037 -0.345 0.000 0.635 282 A CB -0.488 18.399 19.000 -0.188 0.000 0.810 282 A HN 0.685 nan 8.150 nan 0.000 0.445 283 Q N -0.484 119.192 119.800 -0.207 0.000 2.124 283 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 283 Q C 2.323 178.173 176.000 -0.249 0.000 0.977 283 Q CA 2.114 57.805 55.803 -0.186 0.000 0.850 283 Q CB -0.479 28.154 28.738 -0.175 0.000 0.901 283 Q HN 0.899 nan 8.270 nan 0.000 0.429 284 T N -1.056 113.347 114.554 -0.253 0.000 2.867 284 T HA -0.060 4.290 4.350 0.000 0.000 0.268 284 T C 1.847 176.423 174.700 -0.206 0.000 1.057 284 T CA 0.705 62.684 62.100 -0.201 0.000 1.136 284 T CB -0.286 68.509 68.868 -0.123 0.000 0.874 284 T HN 0.153 nan 8.240 nan 0.000 0.466 285 L N 0.944 121.976 121.223 -0.319 0.000 2.093 285 L HA 0.143 4.484 4.340 0.000 0.000 0.208 285 L C 3.357 180.067 176.870 -0.267 0.000 1.085 285 L CA 1.091 55.738 54.840 -0.322 0.000 0.755 285 L CB -0.825 40.970 42.059 -0.440 0.000 0.904 285 L HN 0.366 nan 8.230 nan 0.000 0.435 286 A N 0.302 122.922 122.820 -0.333 0.000 1.972 286 A HA -0.130 4.190 4.320 0.000 0.000 0.219 286 A C 2.220 179.784 177.584 -0.034 0.000 1.169 286 A CA 1.356 53.246 52.037 -0.246 0.000 0.635 286 A CB -0.522 18.294 19.000 -0.307 0.000 0.810 286 A HN 0.346 nan 8.150 nan 0.000 0.446 287 I N -0.947 119.576 120.570 -0.079 0.000 2.193 287 I HA -0.155 4.015 4.170 0.000 0.000 0.240 287 I C 2.298 178.379 176.117 -0.060 0.000 1.084 287 I CA 0.986 62.254 61.300 -0.054 0.000 1.365 287 I CB -0.211 37.769 38.000 -0.034 0.000 1.064 287 I HN 0.138 nan 8.210 nan 0.000 0.410 288 V N 0.515 120.386 119.914 -0.072 0.000 2.407 288 V HA -0.219 3.902 4.120 0.000 0.000 0.245 288 V C 2.332 178.340 176.094 -0.144 0.000 1.041 288 V CA 1.238 63.490 62.300 -0.081 0.000 1.040 288 V CB -0.421 31.357 31.823 -0.074 0.000 0.671 288 V HN 0.321 nan 8.190 nan 0.000 0.455 289 L N 1.562 122.668 121.223 -0.194 0.000 1.971 289 L HA -0.110 4.230 4.340 0.000 0.000 0.215 289 L C 0.004 176.586 176.870 -0.480 0.000 1.072 289 L CA 2.648 57.247 54.840 -0.402 0.000 0.758 289 L CB -1.612 40.204 42.059 -0.404 0.000 0.889 289 L HN 0.275 nan 8.230 nan 0.000 0.433 290 P HA -0.145 nan 4.420 nan 0.000 0.217 290 P C 1.412 178.703 177.300 -0.015 0.000 1.150 290 P CA 2.099 65.128 63.100 -0.118 0.000 0.832 290 P CB -0.258 31.398 31.700 -0.074 0.000 0.787 291 A N -0.211 122.583 122.820 -0.044 0.000 1.930 291 A HA -0.127 4.193 4.320 0.000 0.000 0.217 291 A C 2.315 179.904 177.584 0.008 0.000 1.175 291 A CA 1.289 53.325 52.037 -0.001 0.000 0.627 291 A CB -1.642 17.355 19.000 -0.006 0.000 0.815 291 A HN 0.201 nan 8.150 nan 0.000 0.443 292 L N -1.667 119.534 121.223 -0.036 0.000 2.027 292 L HA -0.146 4.194 4.340 0.000 0.000 0.206 292 L C 2.428 179.383 176.870 0.142 0.000 1.074 292 L CA 1.484 56.322 54.840 -0.003 0.000 0.745 292 L CB -0.308 41.713 42.059 -0.064 0.000 0.898 292 L HN 0.548 nan 8.230 nan 0.000 0.433 293 W N 0.494 121.777 121.300 -0.029 0.000 2.338 293 W HA -0.227 4.433 4.660 0.000 0.000 0.304 293 W C 2.607 179.110 176.519 -0.026 0.000 1.212 293 W CA 1.536 58.859 57.345 -0.036 0.000 1.264 293 W CB -1.358 28.083 29.460 -0.032 0.000 1.142 293 W HN 0.406 nan 8.180 nan 0.000 0.512 294 N N 0.509 119.344 118.700 0.226 0.000 2.120 294 N HA -0.219 4.521 4.740 0.000 0.000 0.188 294 N C 1.629 177.186 175.510 0.079 0.000 1.024 294 N CA 1.952 55.076 53.050 0.123 0.000 0.852 294 N CB -0.342 38.203 38.487 0.097 0.000 1.003 294 N HN -0.012 nan 8.380 nan 0.000 0.424 295 E N 0.199 120.442 120.200 0.071 0.000 2.150 295 E HA -0.030 4.320 4.350 0.000 0.000 0.193 295 E C 0.528 177.149 176.600 0.035 0.000 0.985 295 E CA 1.169 57.593 56.400 0.041 0.000 0.814 295 E CB 0.110 29.824 29.700 0.024 0.000 0.752 295 E HN 0.102 nan 8.360 nan 0.000 0.466 296 K N 0.609 121.039 120.400 0.051 0.000 2.576 296 K HA 0.123 4.443 4.320 0.000 0.000 0.209 296 K C 1.087 177.690 176.600 0.005 0.000 1.049 296 K CA -0.027 56.276 56.287 0.027 0.000 1.140 296 K CB 0.322 32.843 32.500 0.036 0.000 0.871 296 K HN 0.261 nan 8.250 nan 0.000 0.479 297 R N -0.141 120.363 120.500 0.007 0.000 2.241 297 R HA -0.075 4.265 4.340 0.000 0.000 0.224 297 R C 0.532 176.806 176.300 -0.043 0.000 1.101 297 R CA 1.078 57.161 56.100 -0.028 0.000 0.995 297 R CB -0.053 30.241 30.300 -0.009 0.000 0.870 297 R HN 0.021 nan 8.270 nan 0.000 0.463 298 D N 1.514 121.896 120.400 -0.029 0.000 2.091 298 D HA -0.108 4.532 4.640 0.000 0.000 0.199 298 D C 1.889 178.163 176.300 -0.045 0.000 0.980 298 D CA 2.348 56.329 54.000 -0.031 0.000 0.831 298 D CB -0.142 40.647 40.800 -0.019 0.000 0.987 298 D HN 0.472 nan 8.370 nan 0.000 0.460 299 T N -1.063 113.464 114.554 -0.046 0.000 3.023 299 T HA 0.027 4.377 4.350 0.000 0.000 0.266 299 T C 1.554 176.202 174.700 -0.087 0.000 1.093 299 T CA 0.506 62.572 62.100 -0.057 0.000 1.129 299 T CB 0.010 68.849 68.868 -0.049 0.000 0.899 299 T HN 0.002 nan 8.240 nan 0.000 0.491 300 K N 0.518 120.856 120.400 -0.105 0.000 2.410 300 K HA 0.290 4.610 4.320 0.000 0.000 0.200 300 K C 2.185 178.673 176.600 -0.187 0.000 1.023 300 K CA -0.392 55.794 56.287 -0.169 0.000 1.149 300 K CB 0.154 32.528 32.500 -0.210 0.000 0.859 300 K HN 0.255 nan 8.250 nan 0.000 0.514 301 R N 1.456 121.879 120.500 -0.130 0.000 2.097 301 R HA -0.215 4.125 4.340 0.000 0.000 0.236 301 R C 2.051 178.278 176.300 -0.122 0.000 1.135 301 R CA 1.997 58.030 56.100 -0.112 0.000 0.934 301 R CB -0.214 30.041 30.300 -0.074 0.000 0.846 301 R HN 0.229 nan 8.270 nan 0.000 0.431 302 A N 0.924 123.675 122.820 -0.116 0.000 1.898 302 A HA -0.117 4.203 4.320 0.000 0.000 0.216 302 A C 1.981 179.480 177.584 -0.141 0.000 1.181 302 A CA 1.332 53.306 52.037 -0.106 0.000 0.620 302 A CB -0.239 18.707 19.000 -0.090 0.000 0.819 302 A HN 0.185 nan 8.150 nan 0.000 0.442 303 K N -0.193 120.079 120.400 -0.213 0.000 2.228 303 K HA 0.132 4.452 4.320 0.000 0.000 0.202 303 K C 1.788 178.193 176.600 -0.325 0.000 1.051 303 K CA 0.625 56.720 56.287 -0.321 0.000 0.960 303 K CB -0.604 31.624 32.500 -0.454 0.000 0.743 303 K HN 0.530 nan 8.250 nan 0.000 0.458 304 L N 0.428 121.460 121.223 -0.318 0.000 2.093 304 L HA -0.118 4.222 4.340 0.000 0.000 0.208 304 L C 2.240 179.065 176.870 -0.076 0.000 1.085 304 L CA 0.840 55.499 54.840 -0.301 0.000 0.755 304 L CB -0.288 41.566 42.059 -0.342 0.000 0.904 304 L HN 0.078 nan 8.230 nan 0.000 0.435 305 L N -0.954 120.224 121.223 -0.074 0.000 2.109 305 L HA -0.204 4.136 4.340 0.000 0.000 0.207 305 L C 2.617 179.493 176.870 0.010 0.000 1.086 305 L CA 1.057 55.884 54.840 -0.022 0.000 0.760 305 L CB -0.364 41.674 42.059 -0.035 0.000 0.910 305 L HN 0.347 nan 8.230 nan 0.000 0.437 306 Q N -0.565 119.234 119.800 -0.001 0.000 2.079 306 Q HA -0.267 4.073 4.340 0.000 0.000 0.200 306 Q C 2.272 178.352 176.000 0.134 0.000 0.974 306 Q CA 1.718 57.548 55.803 0.045 0.000 0.840 306 Q CB -0.212 28.541 28.738 0.025 0.000 0.898 306 Q HN 0.481 nan 8.270 nan 0.000 0.430 307 Y N 0.456 120.763 120.300 0.013 0.000 2.128 307 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 307 Y C 2.032 178.023 175.900 0.151 0.000 1.154 307 Y CA 1.793 59.967 58.100 0.123 0.000 1.149 307 Y CB -0.656 37.814 38.460 0.016 0.000 0.976 307 Y HN 0.206 nan 8.280 nan 0.000 0.505 308 A N 0.210 123.078 122.820 0.081 0.000 1.883 308 A HA -0.279 4.041 4.320 0.000 0.000 0.217 308 A C 2.278 179.880 177.584 0.030 0.000 1.186 308 A CA 2.125 54.188 52.037 0.043 0.000 0.624 308 A CB -1.001 18.037 19.000 0.064 0.000 0.822 308 A HN 0.699 nan 8.150 nan 0.000 0.444 309 E N -0.949 119.263 120.200 0.021 0.000 2.028 309 E HA -0.160 4.190 4.350 0.000 0.000 0.190 309 E C 2.287 178.877 176.600 -0.017 0.000 0.984 309 E CA 0.724 57.131 56.400 0.011 0.000 0.800 309 E CB -0.076 29.632 29.700 0.014 0.000 0.758 309 E HN 0.392 nan 8.360 nan 0.000 0.448 310 R N 0.062 120.550 120.500 -0.020 0.000 2.115 310 R HA -0.022 4.319 4.340 0.000 0.000 0.226 310 R C 2.265 178.476 176.300 -0.147 0.000 1.100 310 R CA 0.897 56.969 56.100 -0.047 0.000 0.980 310 R CB -0.111 30.195 30.300 0.010 0.000 0.875 310 R HN 0.221 nan 8.270 nan 0.000 0.445 311 V N -2.099 117.661 119.914 -0.256 0.000 2.795 311 V HA -0.032 4.088 4.120 0.000 0.000 0.243 311 V C 1.046 176.723 176.094 -0.695 0.000 1.069 311 V CA 0.895 62.871 62.300 -0.540 0.000 1.089 311 V CB -0.123 31.242 31.823 -0.763 0.000 0.756 311 V HN 0.302 nan 8.190 nan 0.000 0.471 312 W N -0.406 120.743 121.300 -0.252 0.000 2.870 312 W HA 0.380 5.040 4.660 0.000 0.000 0.358 312 W C 0.687 177.138 176.519 -0.114 0.000 1.043 312 W CA -0.442 56.792 57.345 -0.185 0.000 1.692 312 W CB 0.242 29.572 29.460 -0.218 0.000 1.100 312 W HN 0.160 nan 8.180 nan 0.000 0.557 313 N N 1.352 120.087 118.700 0.058 0.000 2.721 313 N HA -0.214 4.526 4.740 0.000 0.000 0.249 313 N C -0.634 174.910 175.510 0.056 0.000 1.072 313 N CA 1.102 54.176 53.050 0.039 0.000 0.710 313 N CB -1.838 36.666 38.487 0.028 0.000 0.993 313 N HN 0.259 nan 8.380 nan 0.000 0.547 314 I N 0.828 121.437 120.570 0.065 0.000 2.297 314 I HA 0.124 4.294 4.170 0.000 0.000 0.291 314 I C 1.552 177.684 176.117 0.025 0.000 1.033 314 I CA -0.064 61.262 61.300 0.043 0.000 1.253 314 I CB 1.210 39.236 38.000 0.042 0.000 1.396 314 I HN 0.149 nan 8.210 nan 0.000 0.476 315 T N 0.204 114.768 114.554 0.016 0.000 2.980 315 T HA 0.240 4.590 4.350 0.000 0.000 0.252 315 T C 0.563 175.266 174.700 0.005 0.000 0.962 315 T CA -0.324 61.782 62.100 0.009 0.000 0.932 315 T CB 0.056 68.929 68.868 0.008 0.000 1.188 315 T HN 0.396 nan 8.240 nan 0.000 0.500 316 E N 1.455 121.658 120.200 0.005 0.000 2.366 316 E HA 0.520 4.870 4.350 0.000 0.000 0.266 316 E C 0.607 177.207 176.600 0.000 0.000 1.051 316 E CA 0.215 56.617 56.400 0.002 0.000 0.884 316 E CB 0.800 30.501 29.700 0.003 0.000 1.006 316 E HN 0.700 nan 8.360 nan 0.000 0.417 317 G N 1.353 110.152 108.800 -0.001 0.000 2.655 317 G HA2 -0.191 3.769 3.960 0.000 0.000 0.680 317 G HA3 -0.191 3.769 3.960 0.000 0.000 0.680 317 G C -0.081 174.817 174.900 -0.003 0.000 1.302 317 G CA -0.459 44.639 45.100 -0.002 0.000 0.872 317 G HN 0.734 nan 8.290 nan 0.000 0.540 318 S N -0.427 115.270 115.700 -0.004 0.000 2.596 318 S HA 0.394 4.864 4.470 0.000 0.000 0.260 318 S C 1.070 175.666 174.600 -0.007 0.000 1.336 318 S CA 0.910 59.106 58.200 -0.005 0.000 0.993 318 S CB 1.157 64.354 63.200 -0.005 0.000 0.923 318 S HN 0.631 nan 8.310 nan 0.000 0.567 319 D N 0.817 121.211 120.400 -0.009 0.000 2.104 319 D HA -0.100 4.540 4.640 0.000 0.000 0.194 319 D C 1.425 177.718 176.300 -0.013 0.000 0.994 319 D CA 1.533 55.525 54.000 -0.013 0.000 0.830 319 D CB -0.410 40.380 40.800 -0.017 0.000 0.959 319 D HN 0.626 nan 8.370 nan 0.000 0.452 320 D N 0.404 120.799 120.400 -0.010 0.000 2.178 320 D HA -0.096 4.544 4.640 0.000 0.000 0.202 320 D C 1.862 178.160 176.300 -0.004 0.000 0.974 320 D CA 0.614 54.610 54.000 -0.007 0.000 0.841 320 D CB -0.049 40.749 40.800 -0.004 0.000 0.953 320 D HN 0.406 nan 8.370 nan 0.000 0.478 321 E N 0.424 120.621 120.200 -0.004 0.000 2.106 321 E HA -0.094 4.256 4.350 0.000 0.000 0.192 321 E C 2.201 178.797 176.600 -0.007 0.000 0.984 321 E CA 0.542 56.939 56.400 -0.005 0.000 0.806 321 E CB 0.130 29.827 29.700 -0.005 0.000 0.750 321 E HN 0.170 nan 8.360 nan 0.000 0.458 322 R N 0.402 120.899 120.500 -0.006 0.000 2.075 322 R HA -0.043 4.297 4.340 0.000 0.000 0.232 322 R C 2.360 178.660 176.300 0.000 0.000 1.126 322 R CA 0.977 57.075 56.100 -0.003 0.000 0.963 322 R CB -0.196 30.104 30.300 -0.001 0.000 0.858 322 R HN 0.161 nan 8.270 nan 0.000 0.435 323 I N 0.929 121.498 120.570 -0.003 0.000 2.226 323 I HA -0.273 3.897 4.170 0.000 0.000 0.245 323 I C 1.488 177.616 176.117 0.018 0.000 1.100 323 I CA 1.232 62.533 61.300 0.000 0.000 1.374 323 I CB -0.306 37.683 38.000 -0.018 0.000 1.057 323 I HN 0.133 nan 8.210 nan 0.000 0.413 324 D N 1.129 121.535 120.400 0.010 0.000 2.104 324 D HA -0.161 4.480 4.640 0.000 0.000 0.194 324 D C 2.241 178.536 176.300 -0.009 0.000 0.994 324 D CA 1.667 55.674 54.000 0.012 0.000 0.830 324 D CB -0.181 40.622 40.800 0.005 0.000 0.959 324 D HN 0.346 nan 8.370 nan 0.000 0.452 325 A N 0.703 123.506 122.820 -0.029 0.000 1.969 325 A HA 0.034 4.354 4.320 0.000 0.000 0.218 325 A C 2.255 179.756 177.584 -0.138 0.000 1.169 325 A CA 1.928 53.921 52.037 -0.073 0.000 0.635 325 A CB -0.500 18.465 19.000 -0.059 0.000 0.810 325 A HN 0.231 nan 8.150 nan 0.000 0.445 326 A N -0.076 122.699 122.820 -0.074 0.000 1.929 326 A HA 0.014 4.334 4.320 0.000 0.000 0.216 326 A C 2.085 179.687 177.584 0.031 0.000 1.176 326 A CA 1.315 53.308 52.037 -0.073 0.000 0.628 326 A CB -0.506 18.576 19.000 0.137 0.000 0.816 326 A HN 0.470 nan 8.150 nan 0.000 0.444 327 I N -0.202 120.438 120.570 0.116 0.000 2.179 327 I HA -0.266 3.904 4.170 0.000 0.000 0.242 327 I C 2.981 179.099 176.117 0.003 0.000 1.088 327 I CA 1.046 62.459 61.300 0.188 0.000 1.357 327 I CB -0.334 37.780 38.000 0.191 0.000 1.051 327 I HN 0.351 nan 8.210 nan 0.000 0.409 328 A N 0.738 123.518 122.820 -0.066 0.000 1.908 328 A HA -0.183 4.137 4.320 0.000 0.000 0.218 328 A C 2.510 179.950 177.584 -0.240 0.000 1.181 328 A CA 1.939 53.907 52.037 -0.116 0.000 0.627 328 A CB -0.804 18.140 19.000 -0.094 0.000 0.818 328 A HN 0.446 nan 8.150 nan 0.000 0.445 329 A N -1.171 121.387 122.820 -0.437 0.000 1.969 329 A HA -0.021 4.299 4.320 0.000 0.000 0.218 329 A C 2.272 179.396 177.584 -0.766 0.000 1.169 329 A CA 2.126 53.672 52.037 -0.818 0.000 0.635 329 A CB -1.043 17.033 19.000 -1.540 0.000 0.810 329 A HN 0.437 nan 8.150 nan 0.000 0.445 330 T N -0.566 113.706 114.554 -0.470 0.000 2.737 330 T HA -0.108 4.242 4.350 0.000 0.000 0.265 330 T C 2.089 176.461 174.700 -0.547 0.000 1.038 330 T CA 1.294 63.226 62.100 -0.280 0.000 1.144 330 T CB -0.220 68.681 68.868 0.056 0.000 0.866 330 T HN 0.456 nan 8.240 nan 0.000 0.434 331 R N 0.970 121.268 120.500 -0.337 0.000 2.094 331 R HA -0.148 4.192 4.340 0.000 0.000 0.239 331 R C 2.518 178.732 176.300 -0.144 0.000 1.137 331 R CA 1.885 57.853 56.100 -0.220 0.000 0.943 331 R CB -0.417 29.820 30.300 -0.105 0.000 0.850 331 R HN 0.345 nan 8.270 nan 0.000 0.433 332 N N 0.138 118.760 118.700 -0.129 0.000 2.166 332 N HA -0.202 4.538 4.740 0.000 0.000 0.186 332 N C 1.551 177.075 175.510 0.023 0.000 1.019 332 N CA 1.134 54.153 53.050 -0.052 0.000 0.856 332 N CB -0.226 38.218 38.487 -0.071 0.000 0.993 332 N HN 0.122 nan 8.380 nan 0.000 0.426 333 F N 0.301 120.159 119.950 -0.154 0.000 2.069 333 F HA -0.107 4.421 4.527 0.000 0.000 0.298 333 F C 1.599 177.436 175.800 0.062 0.000 1.113 333 F CA 1.338 59.319 58.000 -0.031 0.000 1.214 333 F CB -0.657 38.337 39.000 -0.010 0.000 0.978 333 F HN -0.016 nan 8.300 nan 0.000 0.474 334 F N 1.216 121.011 119.950 -0.258 0.000 2.102 334 F HA -0.126 4.401 4.527 0.000 0.000 0.298 334 F C 2.497 178.160 175.800 -0.229 0.000 1.105 334 F CA 1.450 59.239 58.000 -0.351 0.000 1.239 334 F CB -1.559 37.316 39.000 -0.209 0.000 0.991 334 F HN 0.107 nan 8.300 nan 0.000 0.474 335 E N -0.390 119.846 120.200 0.060 0.000 2.110 335 E HA -0.214 4.136 4.350 0.000 0.000 0.193 335 E C 2.117 178.711 176.600 -0.010 0.000 0.988 335 E CA 1.128 57.541 56.400 0.021 0.000 0.804 335 E CB -0.153 29.562 29.700 0.024 0.000 0.745 335 E HN 0.300 nan 8.360 nan 0.000 0.458 336 Q N 0.051 119.841 119.800 -0.017 0.000 2.297 336 Q HA -0.012 4.328 4.340 0.000 0.000 0.204 336 Q C 2.074 178.047 176.000 -0.044 0.000 0.962 336 Q CA 0.685 56.482 55.803 -0.009 0.000 0.879 336 Q CB 0.042 28.804 28.738 0.039 0.000 0.947 336 Q HN 0.376 nan 8.270 nan 0.000 0.462 337 L N -0.778 120.372 121.223 -0.122 0.000 2.465 337 L HA 0.022 4.363 4.340 0.000 0.000 0.224 337 L C 1.007 177.833 176.870 -0.074 0.000 1.145 337 L CA 0.702 55.462 54.840 -0.133 0.000 0.834 337 L CB -0.259 41.644 42.059 -0.260 0.000 0.944 337 L HN 0.362 nan 8.230 nan 0.000 0.451 338 G N 0.086 108.854 108.800 -0.053 0.000 2.131 338 G HA2 -0.203 3.757 3.960 0.000 0.000 0.201 338 G HA3 -0.203 3.757 3.960 0.000 0.000 0.201 338 G C -0.080 174.801 174.900 -0.032 0.000 1.000 338 G CA -0.147 44.932 45.100 -0.035 0.000 0.680 338 G HN 0.086 nan 8.290 nan 0.000 0.514 339 V N 1.282 121.176 119.914 -0.034 0.000 2.305 339 V HA 0.405 4.525 4.120 0.000 0.000 0.275 339 V C -1.835 174.278 176.094 0.031 0.000 1.020 339 V CA -1.741 60.551 62.300 -0.013 0.000 0.811 339 V CB 1.613 33.376 31.823 -0.099 0.000 1.031 339 V HN 0.123 nan 8.190 nan 0.000 0.439 340 P HA 0.175 nan 4.420 nan 0.000 0.270 340 P C 0.804 178.176 177.300 0.121 0.000 1.223 340 P CA 0.114 63.234 63.100 0.034 0.000 0.785 340 P CB 0.547 32.163 31.700 -0.141 0.000 0.923 341 T N -3.153 111.431 114.554 0.050 0.000 3.132 341 T HA 0.258 4.608 4.350 0.000 0.000 0.274 341 T C -0.017 174.503 174.700 -0.299 0.000 1.011 341 T CA -0.085 61.965 62.100 -0.082 0.000 0.899 341 T CB -0.742 68.039 68.868 -0.146 0.000 1.089 341 T HN 0.348 nan 8.240 nan 0.000 0.543 342 H N -0.437 118.711 119.070 0.129 0.000 2.747 342 H HA 0.553 5.109 4.556 0.000 0.000 0.371 342 H C 0.769 176.202 175.328 0.175 0.000 1.161 342 H CA -1.042 55.071 56.048 0.109 0.000 1.167 342 H CB 1.875 31.670 29.762 0.055 0.000 1.732 342 H HN -0.121 nan 8.280 nan 0.000 0.544 343 L N 0.503 121.874 121.223 0.246 0.000 2.079 343 L HA -0.200 4.141 4.340 0.000 0.000 0.210 343 L C 2.128 179.104 176.870 0.176 0.000 1.081 343 L CA 1.731 56.678 54.840 0.179 0.000 0.752 343 L CB -0.395 41.701 42.059 0.061 0.000 0.896 343 L HN 0.689 nan 8.230 nan 0.000 0.433 344 S N -1.402 114.374 115.700 0.127 0.000 2.442 344 S HA -0.168 4.302 4.470 0.000 0.000 0.236 344 S C 1.402 176.011 174.600 0.016 0.000 1.007 344 S CA 1.083 59.313 58.200 0.050 0.000 0.965 344 S CB -0.408 62.796 63.200 0.006 0.000 0.773 344 S HN 0.414 nan 8.310 nan 0.000 0.504 345 D N 0.602 121.011 120.400 0.014 0.000 2.312 345 D HA -0.023 4.617 4.640 0.000 0.000 0.211 345 D C 0.418 176.476 176.300 -0.403 0.000 0.964 345 D CA 0.911 54.793 54.000 -0.197 0.000 0.877 345 D CB -0.204 40.426 40.800 -0.282 0.000 0.924 345 D HN 0.643 nan 8.370 nan 0.000 0.515 346 Y N -0.419 119.869 120.300 -0.020 0.000 2.555 346 Y HA 0.335 4.885 4.550 0.000 0.000 0.259 346 Y C 1.745 177.614 175.900 -0.050 0.000 1.179 346 Y CA -0.146 57.932 58.100 -0.037 0.000 1.230 346 Y CB 0.669 39.099 38.460 -0.051 0.000 1.146 346 Y HN -0.050 nan 8.280 nan 0.000 0.526 347 G N 0.839 109.662 108.800 0.038 0.000 2.155 347 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 347 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 347 G C -0.166 174.729 174.900 -0.009 0.000 0.983 347 G CA 0.006 45.111 45.100 0.008 0.000 0.676 347 G HN 0.305 nan 8.290 nan 0.000 0.528 348 L N 1.078 122.290 121.223 -0.018 0.000 2.275 348 L HA 0.434 4.774 4.340 0.000 0.000 0.288 348 L C 1.054 177.892 176.870 -0.053 0.000 1.046 348 L CA -0.399 54.384 54.840 -0.095 0.000 0.805 348 L CB 1.271 43.187 42.059 -0.239 0.000 1.193 348 L HN 0.250 nan 8.230 nan 0.000 0.426 349 D N 0.998 121.370 120.400 -0.047 0.000 2.339 349 D HA 0.075 4.715 4.640 0.000 0.000 0.217 349 D C 1.258 177.549 176.300 -0.015 0.000 1.050 349 D CA 0.574 54.561 54.000 -0.021 0.000 0.856 349 D CB 0.702 41.493 40.800 -0.015 0.000 0.922 349 D HN 0.729 nan 8.370 nan 0.000 0.518 350 G N 0.392 109.172 108.800 -0.032 0.000 2.175 350 G HA2 -0.358 3.602 3.960 0.000 0.000 0.244 350 G HA3 -0.358 3.602 3.960 0.000 0.000 0.244 350 G C 1.200 176.094 174.900 -0.010 0.000 0.982 350 G CA 0.738 45.827 45.100 -0.017 0.000 0.641 350 G HN 0.630 nan 8.290 nan 0.000 0.527 351 S N 0.638 116.333 115.700 -0.009 0.000 2.469 351 S HA 0.010 4.480 4.470 0.000 0.000 0.238 351 S C 2.324 176.928 174.600 0.007 0.000 0.998 351 S CA 1.816 60.017 58.200 0.002 0.000 0.957 351 S CB -0.335 62.867 63.200 0.004 0.000 0.764 351 S HN 1.685 nan 8.310 nan 0.000 0.514 352 S N 0.992 116.700 115.700 0.015 0.000 2.562 352 S HA 0.229 4.699 4.470 0.000 0.000 0.221 352 S C 1.538 176.123 174.600 -0.024 0.000 0.975 352 S CA 0.010 58.235 58.200 0.041 0.000 0.918 352 S CB -0.796 62.533 63.200 0.216 0.000 0.772 352 S HN 0.537 nan 8.310 nan 0.000 0.531 353 I N 2.314 122.857 120.570 -0.045 0.000 2.179 353 I HA -0.069 4.101 4.170 0.000 0.000 0.242 353 I C -0.743 175.357 176.117 -0.029 0.000 1.088 353 I CA 0.920 62.175 61.300 -0.075 0.000 1.357 353 I CB -1.247 36.751 38.000 -0.003 0.000 1.051 353 I HN 0.249 nan 8.210 nan 0.000 0.409 354 P HA -0.210 nan 4.420 nan 0.000 0.216 354 P C 1.456 178.747 177.300 -0.015 0.000 1.153 354 P CA 1.954 65.056 63.100 0.003 0.000 0.858 354 P CB -0.047 31.655 31.700 0.004 0.000 0.789 355 A N -0.919 121.882 122.820 -0.033 0.000 1.930 355 A HA -0.144 4.177 4.320 0.000 0.000 0.217 355 A C 2.214 179.754 177.584 -0.074 0.000 1.175 355 A CA 1.314 53.320 52.037 -0.052 0.000 0.627 355 A CB -1.611 17.353 19.000 -0.060 0.000 0.815 355 A HN 0.111 nan 8.150 nan 0.000 0.443 356 L N -0.606 120.558 121.223 -0.098 0.000 2.046 356 L HA -0.179 4.162 4.340 0.000 0.000 0.208 356 L C 2.505 179.373 176.870 -0.004 0.000 1.077 356 L CA 1.089 55.858 54.840 -0.119 0.000 0.747 356 L CB -0.540 41.310 42.059 -0.348 0.000 0.896 356 L HN 0.368 nan 8.230 nan 0.000 0.432 357 L N -0.501 120.744 121.223 0.038 0.000 2.083 357 L HA -0.220 4.120 4.340 0.000 0.000 0.209 357 L C 2.568 179.452 176.870 0.023 0.000 1.083 357 L CA 1.311 56.201 54.840 0.083 0.000 0.752 357 L CB -0.466 41.646 42.059 0.088 0.000 0.899 357 L HN 0.221 nan 8.230 nan 0.000 0.433 358 K N -0.287 120.104 120.400 -0.015 0.000 2.148 358 K HA -0.111 4.210 4.320 0.000 0.000 0.204 358 K C 2.190 178.730 176.600 -0.101 0.000 1.050 358 K CA 0.778 57.040 56.287 -0.043 0.000 0.942 358 K CB 0.122 32.597 32.500 -0.042 0.000 0.724 358 K HN 0.120 nan 8.250 nan 0.000 0.446 359 K N 0.893 121.212 120.400 -0.135 0.000 2.057 359 K HA -0.070 4.250 4.320 0.000 0.000 0.206 359 K C 2.108 178.500 176.600 -0.347 0.000 1.050 359 K CA 0.941 57.045 56.287 -0.305 0.000 0.935 359 K CB -0.228 32.145 32.500 -0.212 0.000 0.715 359 K HN 0.165 nan 8.250 nan 0.000 0.439 360 L N 0.904 122.081 121.223 -0.075 0.000 2.012 360 L HA -0.214 4.126 4.340 0.000 0.000 0.210 360 L C 2.653 179.528 176.870 0.009 0.000 1.073 360 L CA 1.438 56.300 54.840 0.036 0.000 0.748 360 L CB -0.390 41.734 42.059 0.109 0.000 0.891 360 L HN 0.314 nan 8.230 nan 0.000 0.431 361 E N 0.271 120.460 120.200 -0.017 0.000 2.051 361 E HA -0.301 4.050 4.350 0.000 0.000 0.192 361 E C 2.107 178.695 176.600 -0.020 0.000 0.991 361 E CA 1.470 57.867 56.400 -0.006 0.000 0.799 361 E CB -0.015 29.680 29.700 -0.007 0.000 0.748 361 E HN 0.426 nan 8.360 nan 0.000 0.449 362 E N -0.432 119.711 120.200 -0.095 0.000 2.160 362 E HA -0.214 4.136 4.350 0.000 0.000 0.195 362 E C 1.170 177.801 176.600 0.053 0.000 0.991 362 E CA 1.222 57.577 56.400 -0.074 0.000 0.810 362 E CB -0.086 29.510 29.700 -0.173 0.000 0.742 362 E HN 0.558 nan 8.360 nan 0.000 0.466 363 H N -1.677 117.421 119.070 0.046 0.000 2.526 363 H HA 0.214 4.770 4.556 0.000 0.000 0.274 363 H C 0.940 176.289 175.328 0.035 0.000 0.999 363 H CA -0.145 55.930 56.048 0.045 0.000 1.157 363 H CB 0.747 30.549 29.762 0.067 0.000 1.407 363 H HN 0.347 nan 8.280 nan 0.000 0.568 364 G N 1.583 110.460 108.800 0.128 0.000 2.179 364 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 364 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 364 G C 0.486 175.437 174.900 0.084 0.000 1.010 364 G CA 0.047 45.198 45.100 0.084 0.000 0.736 364 G HN 0.199 nan 8.290 nan 0.000 0.513 365 M N 2.056 121.719 119.600 0.104 0.000 3.652 365 M HA 0.232 4.712 4.480 0.000 0.000 0.208 365 M C 1.609 177.959 176.300 0.083 0.000 1.307 365 M CA 0.946 56.308 55.300 0.103 0.000 1.524 365 M CB -0.840 31.841 32.600 0.136 0.000 1.067 365 M HN 0.430 nan 8.290 nan 0.000 0.590 366 T N -3.097 111.499 114.554 0.070 0.000 3.044 366 T HA 0.245 4.595 4.350 0.000 0.000 0.260 366 T C 0.749 175.485 174.700 0.060 0.000 1.019 366 T CA 0.056 62.190 62.100 0.058 0.000 0.921 366 T CB 0.411 69.307 68.868 0.046 0.000 1.053 366 T HN 0.322 nan 8.240 nan 0.000 0.533 367 Q N 1.007 120.853 119.800 0.076 0.000 3.180 367 Q HA 0.521 4.861 4.340 0.000 0.000 0.317 367 Q C -0.985 175.096 176.000 0.134 0.000 0.824 367 Q CA -0.107 55.756 55.803 0.099 0.000 0.926 367 Q CB 0.451 29.247 28.738 0.097 0.000 1.487 367 Q HN 0.490 nan 8.270 nan 0.000 0.389 368 L N -0.333 120.946 121.223 0.092 0.000 2.454 368 L HA 0.869 5.209 4.340 0.000 0.000 0.256 368 L C 0.884 177.772 176.870 0.031 0.000 1.136 368 L CA -0.239 54.651 54.840 0.083 0.000 0.804 368 L CB 0.796 42.896 42.059 0.069 0.000 1.181 368 L HN 0.515 nan 8.230 nan 0.000 0.469 369 G N 0.613 109.419 108.800 0.010 0.000 2.746 369 G HA2 -0.177 3.783 3.960 0.000 0.000 0.685 369 G HA3 -0.177 3.783 3.960 0.000 0.000 0.685 369 G C 0.447 175.221 174.900 -0.209 0.000 1.350 369 G CA 0.018 45.081 45.100 -0.062 0.000 0.837 369 G HN 0.843 nan 8.290 nan 0.000 0.564 370 E N 0.050 120.127 120.200 -0.204 0.000 2.265 370 E HA -0.120 4.231 4.350 0.000 0.000 0.196 370 E C 1.247 177.595 176.600 -0.421 0.000 0.996 370 E CA 1.495 57.731 56.400 -0.273 0.000 0.832 370 E CB -0.145 29.461 29.700 -0.157 0.000 0.756 370 E HN 0.479 nan 8.360 nan 0.000 0.491 371 N N 0.665 119.173 118.700 -0.320 0.000 2.236 371 N HA -0.017 4.723 4.740 0.000 0.000 0.196 371 N C -0.426 174.999 175.510 -0.142 0.000 1.114 371 N CA 0.160 53.086 53.050 -0.206 0.000 0.859 371 N CB -0.006 38.433 38.487 -0.081 0.000 0.982 371 N HN 0.267 nan 8.380 nan 0.000 0.493 372 H N 0.589 119.669 119.070 0.017 0.000 2.741 372 H HA -0.128 4.428 4.556 0.000 0.000 0.305 372 H C -0.222 175.115 175.328 0.016 0.000 1.169 372 H CA 1.215 57.275 56.048 0.020 0.000 1.144 372 H CB -1.654 28.119 29.762 0.019 0.000 1.397 372 H HN 0.535 nan 8.280 nan 0.000 0.409 373 D N -0.328 120.104 120.400 0.053 0.000 2.500 373 D HA 0.130 4.770 4.640 0.000 0.000 0.217 373 D C 0.769 177.084 176.300 0.026 0.000 1.159 373 D CA -0.260 53.764 54.000 0.040 0.000 0.828 373 D CB 0.046 40.858 40.800 0.020 0.000 1.039 373 D HN 0.392 nan 8.370 nan 0.000 0.512 374 I N 2.769 123.353 120.570 0.024 0.000 2.241 374 I HA 0.121 4.291 4.170 0.000 0.000 0.294 374 I C 0.663 176.796 176.117 0.026 0.000 1.145 374 I CA -0.184 61.125 61.300 0.014 0.000 1.261 374 I CB 0.250 38.251 38.000 0.002 0.000 1.475 374 I HN -0.028 nan 8.210 nan 0.000 0.533 375 T N 1.695 116.265 114.554 0.026 0.000 2.852 375 T HA 0.385 4.735 4.350 0.000 0.000 0.281 375 T C 1.337 176.054 174.700 0.028 0.000 0.993 375 T CA -0.767 61.353 62.100 0.032 0.000 0.933 375 T CB 1.238 70.124 68.868 0.031 0.000 1.187 375 T HN 0.343 nan 8.240 nan 0.000 0.559 376 L N 0.196 121.440 121.223 0.035 0.000 2.131 376 L HA -0.083 4.257 4.340 0.000 0.000 0.210 376 L C 2.343 179.238 176.870 0.041 0.000 1.092 376 L CA 1.311 56.177 54.840 0.043 0.000 0.759 376 L CB -0.609 41.478 42.059 0.045 0.000 0.903 376 L HN 0.681 nan 8.230 nan 0.000 0.435 377 D N -0.360 120.059 120.400 0.032 0.000 2.149 377 D HA -0.115 4.525 4.640 0.000 0.000 0.201 377 D C 2.314 178.628 176.300 0.022 0.000 0.972 377 D CA 1.079 55.097 54.000 0.030 0.000 0.835 377 D CB 0.038 40.853 40.800 0.025 0.000 0.966 377 D HN 0.182 nan 8.370 nan 0.000 0.476 378 V N 1.030 120.951 119.914 0.012 0.000 2.379 378 V HA -0.163 3.957 4.120 0.000 0.000 0.245 378 V C 2.506 178.582 176.094 -0.030 0.000 1.044 378 V CA 1.337 63.635 62.300 -0.003 0.000 1.036 378 V CB -0.487 31.333 31.823 -0.005 0.000 0.664 378 V HN 0.105 nan 8.190 nan 0.000 0.453 379 S N -0.360 115.316 115.700 -0.040 0.000 2.382 379 S HA -0.219 4.251 4.470 0.000 0.000 0.228 379 S C 2.087 176.651 174.600 -0.059 0.000 1.027 379 S CA 1.634 59.760 58.200 -0.123 0.000 0.991 379 S CB -0.391 62.764 63.200 -0.075 0.000 0.823 379 S HN 0.537 nan 8.310 nan 0.000 0.469 380 R N 1.348 121.884 120.500 0.060 0.000 2.083 380 R HA -0.075 4.265 4.340 0.000 0.000 0.237 380 R C 2.388 178.744 176.300 0.093 0.000 1.137 380 R CA 1.386 57.560 56.100 0.123 0.000 0.951 380 R CB -0.151 30.202 30.300 0.088 0.000 0.851 380 R HN 0.314 nan 8.270 nan 0.000 0.434 381 R N 0.006 120.531 120.500 0.042 0.000 2.096 381 R HA -0.087 4.253 4.340 0.000 0.000 0.235 381 R C 2.375 178.690 176.300 0.025 0.000 1.127 381 R CA 1.487 57.608 56.100 0.036 0.000 0.968 381 R CB -0.317 29.997 30.300 0.022 0.000 0.861 381 R HN 0.337 nan 8.270 nan 0.000 0.440 382 I N -0.318 120.234 120.570 -0.030 0.000 2.163 382 I HA -0.288 3.882 4.170 0.000 0.000 0.240 382 I C 1.922 178.030 176.117 -0.015 0.000 1.081 382 I CA 1.335 62.592 61.300 -0.072 0.000 1.353 382 I CB -0.320 37.565 38.000 -0.191 0.000 1.054 382 I HN 0.064 nan 8.210 nan 0.000 0.407 383 Y N 1.265 121.582 120.300 0.028 0.000 2.181 383 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 383 Y C 2.571 178.490 175.900 0.032 0.000 1.146 383 Y CA 1.115 59.232 58.100 0.027 0.000 1.164 383 Y CB -0.705 37.773 38.460 0.030 0.000 0.982 383 Y HN 0.226 nan 8.280 nan 0.000 0.515 384 E N -0.597 119.718 120.200 0.190 0.000 2.110 384 E HA -0.178 4.172 4.350 0.000 0.000 0.193 384 E C 2.333 178.995 176.600 0.102 0.000 0.988 384 E CA 0.954 57.426 56.400 0.120 0.000 0.804 384 E CB -0.247 29.507 29.700 0.089 0.000 0.745 384 E HN 0.421 nan 8.360 nan 0.000 0.458 385 A N 1.088 123.964 122.820 0.093 0.000 2.066 385 A HA 0.046 4.366 4.320 0.000 0.000 0.218 385 A C 2.196 179.851 177.584 0.118 0.000 1.157 385 A CA 1.195 53.284 52.037 0.088 0.000 0.670 385 A CB -0.177 18.861 19.000 0.064 0.000 0.804 385 A HN 0.244 nan 8.150 nan 0.000 0.453 386 A N -0.537 122.358 122.820 0.125 0.000 2.238 386 A HA 0.197 4.517 4.320 0.000 0.000 0.208 386 A C 1.359 179.058 177.584 0.191 0.000 1.177 386 A CA -0.224 51.895 52.037 0.135 0.000 0.804 386 A CB -0.222 18.851 19.000 0.122 0.000 0.823 386 A HN 0.528 nan 8.150 nan 0.000 0.482 387 R N 0.000 120.599 120.500 0.165 0.000 2.786 387 R HA 0.000 4.340 4.340 0.000 0.000 0.208 387 R CA 0.000 56.176 56.100 0.127 0.000 0.921 387 R CB 0.000 30.345 30.300 0.075 0.000 0.687 387 R HN 0.000 nan 8.270 nan 0.000 0.535