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 3bnz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGXD DATA SEQUENCE MTXFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.359 55.300 0.099 0.000 0.988 1 M CB 0.000 32.662 32.600 0.103 0.000 1.302 2 L N 2.403 123.716 121.223 0.151 0.000 2.043 2 L HA -0.162 4.183 4.340 0.009 0.000 0.212 2 L C 2.055 179.128 176.870 0.339 0.000 1.075 2 L CA 2.752 57.725 54.840 0.221 0.000 0.752 2 L CB -0.428 41.746 42.059 0.192 0.000 0.891 2 L HN 0.848 nan 8.230 nan 0.000 0.432 3 E N -1.668 118.696 120.200 0.273 0.000 2.476 3 E HA -0.195 4.160 4.350 0.009 0.000 0.191 3 E C 1.729 178.530 176.600 0.336 0.000 1.064 3 E CA 0.190 56.797 56.400 0.345 0.000 0.866 3 E CB -0.112 29.701 29.700 0.188 0.000 0.952 3 E HN 0.495 nan 8.360 nan 0.000 0.492 4 Q N 1.930 121.867 119.800 0.228 0.000 2.167 4 Q HA -0.058 4.287 4.340 0.009 0.000 0.202 4 Q C -0.678 175.406 176.000 0.141 0.000 0.970 4 Q CA 1.607 57.504 55.803 0.157 0.000 0.855 4 Q CB -0.773 28.022 28.738 0.095 0.000 0.911 4 Q HN 0.345 nan 8.270 nan 0.000 0.438 5 P HA -0.179 nan 4.420 nan 0.000 0.220 5 P C 0.767 178.157 177.300 0.150 0.000 1.148 5 P CA 1.044 64.169 63.100 0.041 0.000 0.803 5 P CB -0.222 31.348 31.700 -0.217 0.000 0.782 6 Y N 1.302 121.715 120.300 0.190 0.000 2.109 6 Y HA -0.146 4.409 4.550 0.008 0.000 0.285 6 Y C 2.443 178.376 175.900 0.054 0.000 1.131 6 Y CA 1.502 59.692 58.100 0.150 0.000 1.121 6 Y CB -1.079 37.506 38.460 0.207 0.000 0.987 6 Y HN -0.288 nan 8.280 nan 0.000 0.495 7 L N 0.019 121.374 121.223 0.220 0.000 2.042 7 L HA -0.268 4.078 4.340 0.009 0.000 0.210 7 L C 2.113 178.946 176.870 -0.061 0.000 1.076 7 L CA 1.628 56.510 54.840 0.069 0.000 0.749 7 L CB -0.776 41.365 42.059 0.137 0.000 0.893 7 L HN 0.251 nan 8.230 nan 0.000 0.432 8 D N 0.185 120.569 120.400 -0.027 0.000 2.133 8 D HA -0.201 4.445 4.640 0.009 0.000 0.195 8 D C 2.018 178.228 176.300 -0.150 0.000 0.997 8 D CA 1.238 55.204 54.000 -0.055 0.000 0.840 8 D CB -0.159 40.636 40.800 -0.007 0.000 0.947 8 D HN 0.177 nan 8.370 nan 0.000 0.452 9 L N 0.166 121.233 121.223 -0.261 0.000 2.217 9 L HA 0.114 4.460 4.340 0.009 0.000 0.211 9 L C 1.900 178.498 176.870 -0.453 0.000 1.107 9 L CA 1.404 55.958 54.840 -0.477 0.000 0.783 9 L CB -0.609 41.057 42.059 -0.656 0.000 0.919 9 L HN -0.049 nan 8.230 nan 0.000 0.442 10 A N -0.461 122.083 122.820 -0.460 0.000 1.897 10 A HA -0.167 4.158 4.320 0.009 0.000 0.215 10 A C 2.421 179.878 177.584 -0.211 0.000 1.181 10 A CA 1.542 53.357 52.037 -0.370 0.000 0.620 10 A CB -0.496 18.257 19.000 -0.412 0.000 0.821 10 A HN 0.461 nan 8.150 nan 0.000 0.443 11 K N -0.023 120.278 120.400 -0.165 0.000 2.009 11 K HA -0.187 4.138 4.320 0.009 0.000 0.210 11 K C 2.221 178.760 176.600 -0.101 0.000 1.049 11 K CA 1.798 58.022 56.287 -0.106 0.000 0.929 11 K CB -0.170 32.287 32.500 -0.071 0.000 0.714 11 K HN 0.391 nan 8.250 nan 0.000 0.440 12 K N 0.524 120.856 120.400 -0.112 0.000 2.147 12 K HA -0.111 4.215 4.320 0.009 0.000 0.205 12 K C 1.758 178.313 176.600 -0.076 0.000 1.049 12 K CA 1.261 57.502 56.287 -0.077 0.000 0.936 12 K CB 0.111 32.575 32.500 -0.060 0.000 0.722 12 K HN 0.047 nan 8.250 nan 0.000 0.446 13 V N 1.718 121.563 119.914 -0.115 0.000 2.548 13 V HA -0.205 3.920 4.120 0.009 0.000 0.249 13 V C 2.366 178.435 176.094 -0.042 0.000 1.055 13 V CA 1.076 63.332 62.300 -0.074 0.000 1.065 13 V CB -0.270 31.484 31.823 -0.115 0.000 0.681 13 V HN 0.310 nan 8.190 nan 0.000 0.462 14 L N -0.014 121.155 121.223 -0.089 0.000 1.961 14 L HA -0.198 4.148 4.340 0.009 0.000 0.210 14 L C 2.434 179.260 176.870 -0.072 0.000 1.072 14 L CA 2.040 56.813 54.840 -0.112 0.000 0.749 14 L CB -0.640 41.349 42.059 -0.116 0.000 0.889 14 L HN 0.354 nan 8.230 nan 0.000 0.432 15 D N -0.610 119.755 120.400 -0.059 0.000 2.178 15 D HA -0.161 4.484 4.640 0.009 0.000 0.202 15 D C 1.497 177.772 176.300 -0.042 0.000 0.974 15 D CA 1.303 55.276 54.000 -0.045 0.000 0.841 15 D CB 0.107 40.885 40.800 -0.037 0.000 0.953 15 D HN 0.606 nan 8.370 nan 0.000 0.478 16 E N -0.279 119.896 120.200 -0.042 0.000 2.753 16 E HA 0.182 4.537 4.350 0.009 0.000 0.218 16 E C 0.677 177.216 176.600 -0.102 0.000 0.956 16 E CA -0.341 56.015 56.400 -0.074 0.000 1.244 16 E CB 0.084 29.767 29.700 -0.029 0.000 1.114 16 E HN -0.026 nan 8.360 nan 0.000 0.530 17 G N 0.825 109.616 108.800 -0.014 0.000 2.483 17 G HA2 0.265 4.230 3.960 0.009 0.000 0.248 17 G HA3 0.265 4.230 3.960 0.009 0.000 0.248 17 G C -0.949 173.956 174.900 0.008 0.000 1.248 17 G CA -0.162 44.973 45.100 0.059 0.000 0.838 17 G HN 0.188 nan 8.290 nan 0.000 0.566 18 H N -0.372 118.723 119.070 0.043 0.000 2.502 18 H HA 0.389 4.951 4.556 0.009 0.000 0.338 18 H C -0.277 174.945 175.328 -0.176 0.000 1.155 18 H CA -0.443 55.592 56.048 -0.023 0.000 1.237 18 H CB 1.661 31.414 29.762 -0.016 0.000 1.534 18 H HN 0.475 nan 8.280 nan 0.000 0.523 19 F N 1.771 121.534 119.950 -0.311 0.000 2.506 19 F HA 0.227 4.759 4.527 0.009 0.000 0.351 19 F C -0.044 175.620 175.800 -0.228 0.000 1.136 19 F CA 0.329 58.029 58.000 -0.501 0.000 1.298 19 F CB 0.297 38.999 39.000 -0.497 0.000 1.145 19 F HN 0.402 nan 8.300 nan 0.000 0.593 20 K N 7.349 126.910 120.400 -1.399 0.000 2.589 20 K HA 0.384 4.710 4.320 0.009 0.000 0.253 20 K C -2.966 173.054 176.600 -0.967 0.000 0.974 20 K CA -1.839 53.946 56.287 -0.837 0.000 0.835 20 K CB 1.772 33.989 32.500 -0.471 0.000 1.272 20 K HN 0.242 nan 8.250 nan 0.000 0.444 21 P HA 0.147 nan 4.420 nan 0.000 0.276 21 P C -1.343 175.819 177.300 -0.230 0.000 1.252 21 P CA -0.046 62.878 63.100 -0.293 0.000 0.802 21 P CB 0.926 32.595 31.700 -0.051 0.000 1.035 22 D N -0.337 119.972 120.400 -0.153 0.000 2.592 22 D HA 0.174 4.820 4.640 0.009 0.000 0.263 22 D C 0.719 176.899 176.300 -0.199 0.000 1.132 22 D CA -0.878 53.018 54.000 -0.172 0.000 0.996 22 D CB 1.390 42.075 40.800 -0.192 0.000 1.442 22 D HN 0.201 nan 8.370 nan 0.000 0.486 23 R N -0.497 119.892 120.500 -0.185 0.000 2.170 23 R HA -0.112 4.233 4.340 0.009 0.000 0.242 23 R C 1.318 177.343 176.300 -0.458 0.000 1.145 23 R CA 1.803 57.757 56.100 -0.244 0.000 0.984 23 R CB -0.172 30.066 30.300 -0.104 0.000 0.869 23 R HN 0.467 nan 8.270 nan 0.000 0.455 24 T N -0.704 113.663 114.554 -0.312 0.000 3.065 24 T HA 0.033 4.388 4.350 0.009 0.000 0.252 24 T C -0.458 174.126 174.700 -0.194 0.000 1.099 24 T CA 0.473 62.447 62.100 -0.209 0.000 1.063 24 T CB -0.038 68.822 68.868 -0.013 0.000 0.948 24 T HN 0.558 nan 8.240 nan 0.000 0.506 25 H N 1.476 120.574 119.070 0.046 0.000 2.690 25 H HA -0.131 4.431 4.556 0.009 0.000 0.309 25 H C -0.097 175.289 175.328 0.096 0.000 1.138 25 H CA 0.450 56.536 56.048 0.062 0.000 1.142 25 H CB -2.247 27.542 29.762 0.045 0.000 1.410 25 H HN 0.292 nan 8.280 nan 0.000 0.409 26 T N -1.152 113.503 114.554 0.167 0.000 2.952 26 T HA 0.595 4.950 4.350 0.009 0.000 0.286 26 T C 1.321 176.145 174.700 0.208 0.000 1.024 26 T CA -0.422 61.791 62.100 0.187 0.000 1.029 26 T CB 2.135 71.114 68.868 0.185 0.000 1.094 26 T HN 0.445 nan 8.240 nan 0.000 0.515 27 G N 0.292 109.242 108.800 0.250 0.000 2.557 27 G HA2 0.584 4.549 3.960 0.009 0.000 0.292 27 G HA3 0.584 4.549 3.960 0.009 0.000 0.292 27 G C -0.242 174.684 174.900 0.043 0.000 1.237 27 G CA -0.437 44.782 45.100 0.199 0.000 0.978 27 G HN 0.988 nan 8.290 nan 0.000 0.498 28 T N -3.180 111.219 114.554 -0.258 0.000 2.864 28 T HA 0.600 4.955 4.350 0.009 0.000 0.299 28 T C -1.635 172.979 174.700 -0.144 0.000 1.166 28 T CA -0.769 61.217 62.100 -0.191 0.000 1.007 28 T CB 1.738 70.365 68.868 -0.402 0.000 1.219 28 T HN 0.345 nan 8.240 nan 0.000 0.506 29 Y N 0.792 121.035 120.300 -0.094 0.000 2.352 29 Y HA 0.716 5.271 4.550 0.009 0.000 0.339 29 Y C 0.539 176.407 175.900 -0.054 0.000 0.992 29 Y CA -0.558 57.520 58.100 -0.035 0.000 1.100 29 Y CB 2.155 40.623 38.460 0.013 0.000 1.192 29 Y HN 0.949 nan 8.280 nan 0.000 0.458 30 S N 5.105 120.840 115.700 0.058 0.000 2.540 30 S HA 0.759 5.234 4.470 0.009 0.000 0.275 30 S C -1.700 172.942 174.600 0.071 0.000 1.123 30 S CA -0.612 57.608 58.200 0.034 0.000 0.907 30 S CB 1.031 64.198 63.200 -0.056 0.000 1.081 30 S HN 0.696 nan 8.310 nan 0.000 0.476 31 I N 3.364 123.979 120.570 0.074 0.000 2.828 31 I HA 0.622 4.798 4.170 0.009 0.000 0.302 31 I C -1.958 174.281 176.117 0.203 0.000 1.101 31 I CA -1.098 60.276 61.300 0.123 0.000 1.031 31 I CB 1.942 39.997 38.000 0.091 0.000 1.231 31 I HN 0.795 nan 8.210 nan 0.000 0.427 32 F N 5.451 125.428 119.950 0.046 0.000 2.411 32 F HA 0.691 5.224 4.527 0.009 0.000 0.352 32 F C 0.445 176.294 175.800 0.081 0.000 1.123 32 F CA -0.207 57.827 58.000 0.058 0.000 1.044 32 F CB 1.265 40.287 39.000 0.036 0.000 1.135 32 F HN 0.615 nan 8.300 nan 0.000 0.461 33 G N 4.160 112.730 108.800 -0.383 0.000 2.929 33 G HA2 -0.110 3.855 3.960 0.009 0.000 0.335 33 G HA3 -0.110 3.855 3.960 0.009 0.000 0.335 33 G C -1.390 173.497 174.900 -0.022 0.000 1.054 33 G CA -0.201 44.723 45.100 -0.292 0.000 1.067 33 G HN 1.181 nan 8.290 nan 0.000 0.472 34 H N 0.445 119.501 119.070 -0.022 0.000 2.980 34 H HA 0.786 5.347 4.556 0.008 0.000 0.367 34 H C -0.494 174.897 175.328 0.105 0.000 1.206 34 H CA -0.654 55.414 56.048 0.033 0.000 1.126 34 H CB 2.133 31.892 29.762 -0.005 0.000 1.838 34 H HN 0.562 nan 8.280 nan 0.000 0.552 35 Q N 4.230 123.937 119.800 -0.156 0.000 2.269 35 Q HA 0.378 4.723 4.340 0.009 0.000 0.263 35 Q C -1.552 174.431 176.000 -0.028 0.000 0.983 35 Q CA -0.840 54.932 55.803 -0.052 0.000 0.777 35 Q CB 1.182 29.826 28.738 -0.158 0.000 1.273 35 Q HN 0.663 nan 8.270 nan 0.000 0.440 36 M N 1.920 121.580 119.600 0.101 0.000 2.528 36 M HA 0.718 5.204 4.480 0.009 0.000 0.321 36 M C -1.008 175.134 176.300 -0.264 0.000 1.153 36 M CA -0.952 54.305 55.300 -0.071 0.000 0.951 36 M CB 2.257 34.850 32.600 -0.013 0.000 1.705 36 M HN 0.500 nan 8.290 nan 0.000 0.451 37 R N 1.202 121.443 120.500 -0.432 0.000 2.803 37 R HA 0.858 5.204 4.340 0.009 0.000 0.276 37 R C -1.896 174.070 176.300 -0.556 0.000 0.978 37 R CA -0.660 55.224 56.100 -0.360 0.000 0.939 37 R CB 1.554 31.746 30.300 -0.179 0.000 1.179 37 R HN 0.642 nan 8.270 nan 0.000 0.472 38 F N 0.454 120.443 119.950 0.066 0.000 2.612 38 F HA 0.181 4.713 4.527 0.009 0.000 0.332 38 F C -0.415 175.444 175.800 0.099 0.000 1.167 38 F CA -1.017 57.049 58.000 0.110 0.000 0.970 38 F CB 1.951 41.063 39.000 0.186 0.000 1.234 38 F HN 0.546 nan 8.300 nan 0.000 0.453 39 D N 4.511 125.043 120.400 0.219 0.000 2.367 39 D HA 0.105 4.751 4.640 0.009 0.000 0.255 39 D C 1.024 177.424 176.300 0.166 0.000 1.300 39 D CA 0.361 54.454 54.000 0.156 0.000 0.959 39 D CB 0.697 41.562 40.800 0.108 0.000 1.064 39 D HN 0.619 nan 8.370 nan 0.000 0.509 40 L N 2.646 123.959 121.223 0.151 0.000 2.549 40 L HA -0.128 4.217 4.340 0.009 0.000 0.229 40 L C 2.177 179.143 176.870 0.160 0.000 1.158 40 L CA 0.647 55.570 54.840 0.138 0.000 0.842 40 L CB -0.271 41.807 42.059 0.033 0.000 0.952 40 L HN 0.350 nan 8.230 nan 0.000 0.452 41 S N -1.362 114.413 115.700 0.125 0.000 2.562 41 S HA -0.042 4.433 4.470 0.009 0.000 0.221 41 S C 1.549 176.222 174.600 0.122 0.000 0.975 41 S CA 0.168 58.442 58.200 0.123 0.000 0.918 41 S CB -0.008 63.247 63.200 0.092 0.000 0.772 41 S HN 0.339 nan 8.310 nan 0.000 0.531 42 K N 1.204 121.680 120.400 0.127 0.000 2.397 42 K HA 0.384 4.710 4.320 0.009 0.000 0.202 42 K C 0.653 177.326 176.600 0.120 0.000 1.022 42 K CA 0.335 56.689 56.287 0.112 0.000 1.141 42 K CB 0.456 33.020 32.500 0.105 0.000 0.857 42 K HN 0.563 nan 8.250 nan 0.000 0.514 43 G N 1.017 109.905 108.800 0.147 0.000 2.353 43 G HA2 -0.143 3.822 3.960 0.009 0.000 0.615 43 G HA3 -0.143 3.822 3.960 0.009 0.000 0.615 43 G C -1.841 173.185 174.900 0.210 0.000 1.280 43 G CA -1.041 44.151 45.100 0.154 0.000 1.000 43 G HN 0.079 nan 8.290 nan 0.000 0.516 44 F N 2.354 122.294 119.950 -0.017 0.000 2.436 44 F HA 0.707 5.239 4.527 0.008 0.000 0.340 44 F C -1.643 174.086 175.800 -0.119 0.000 1.113 44 F CA -2.400 55.559 58.000 -0.068 0.000 1.022 44 F CB 2.503 41.377 39.000 -0.211 0.000 1.128 44 F HN 0.226 nan 8.300 nan 0.000 0.466 45 P HA 0.141 nan 4.420 nan 0.000 0.212 45 P C -0.586 176.448 177.300 -0.442 0.000 1.816 45 P CA 0.204 63.030 63.100 -0.458 0.000 0.944 45 P CB -0.081 31.229 31.700 -0.650 0.000 1.896 46 L N 1.698 122.765 121.223 -0.260 0.000 2.418 46 L HA 0.158 4.503 4.340 0.009 0.000 0.274 46 L C 0.987 177.744 176.870 -0.189 0.000 1.135 46 L CA -0.584 54.070 54.840 -0.311 0.000 0.870 46 L CB 0.398 42.059 42.059 -0.662 0.000 1.154 46 L HN 0.063 nan 8.230 nan 0.000 0.462 47 L N 3.634 124.776 121.223 -0.134 0.000 2.559 47 L HA -0.061 4.285 4.340 0.009 0.000 0.282 47 L C 1.596 178.581 176.870 0.192 0.000 1.232 47 L CA 0.179 54.998 54.840 -0.034 0.000 0.885 47 L CB 0.474 42.432 42.059 -0.168 0.000 1.131 47 L HN 0.730 nan 8.230 nan 0.000 0.498 48 T N -4.018 110.661 114.554 0.209 0.000 3.039 48 T HA -0.094 4.261 4.350 0.009 0.000 0.250 48 T C 1.635 176.483 174.700 0.247 0.000 1.052 48 T CA 0.580 62.857 62.100 0.296 0.000 1.125 48 T CB -0.231 68.791 68.868 0.257 0.000 0.908 48 T HN 0.762 nan 8.240 nan 0.000 0.473 49 T N -0.845 113.769 114.554 0.099 0.000 3.098 49 T HA 0.115 4.470 4.350 0.009 0.000 0.266 49 T C 0.497 175.193 174.700 -0.006 0.000 1.145 49 T CA 0.350 62.390 62.100 -0.101 0.000 1.092 49 T CB -0.331 68.452 68.868 -0.143 0.000 0.908 49 T HN 0.504 nan 8.240 nan 0.000 0.526 50 K N 0.528 120.977 120.400 0.081 0.000 2.561 50 K HA 0.271 4.596 4.320 0.009 0.000 0.254 50 K C -1.401 175.264 176.600 0.108 0.000 0.942 50 K CA -0.751 55.587 56.287 0.085 0.000 0.818 50 K CB 1.872 34.383 32.500 0.018 0.000 1.306 50 K HN 0.066 nan 8.250 nan 0.000 0.435 51 K N 3.565 124.030 120.400 0.107 0.000 2.383 51 K HA 0.160 4.485 4.320 0.009 0.000 0.286 51 K C -1.088 175.602 176.600 0.150 0.000 1.051 51 K CA -0.151 56.211 56.287 0.125 0.000 0.974 51 K CB 0.629 33.163 32.500 0.057 0.000 0.968 51 K HN 0.261 nan 8.250 nan 0.000 0.475 52 V N 8.009 128.058 119.914 0.226 0.000 2.349 52 V HA 0.244 4.370 4.120 0.009 0.000 0.284 52 V C -2.111 173.977 176.094 -0.010 0.000 1.014 52 V CA -1.883 60.404 62.300 -0.021 0.000 0.826 52 V CB 1.209 32.919 31.823 -0.189 0.000 1.009 52 V HN 0.835 nan 8.190 nan 0.000 0.431 53 P HA 0.010 nan 4.420 nan 0.000 0.264 53 P C 0.524 177.806 177.300 -0.030 0.000 1.236 53 P CA 0.079 63.196 63.100 0.027 0.000 0.811 53 P CB 0.480 32.201 31.700 0.035 0.000 0.840 54 F N 4.588 124.457 119.950 -0.136 0.000 2.293 54 F HA -0.010 4.523 4.527 0.010 0.000 0.300 54 F C 2.155 177.869 175.800 -0.144 0.000 1.086 54 F CA 1.796 59.682 58.000 -0.189 0.000 1.375 54 F CB -0.641 38.237 39.000 -0.202 0.000 1.045 54 F HN 0.325 nan 8.300 nan 0.000 0.516 55 G N 0.275 109.049 108.800 -0.043 0.000 2.418 55 G HA2 -0.231 3.734 3.960 0.009 0.000 0.217 55 G HA3 -0.231 3.734 3.960 0.009 0.000 0.217 55 G C 1.597 176.395 174.900 -0.171 0.000 1.158 55 G CA 0.845 45.875 45.100 -0.116 0.000 0.771 55 G HN 0.287 nan 8.290 nan 0.000 0.545 56 L N 0.921 122.076 121.223 -0.115 0.000 2.046 56 L HA 0.009 4.354 4.340 0.009 0.000 0.208 56 L C 2.829 179.630 176.870 -0.116 0.000 1.077 56 L CA 0.739 55.538 54.840 -0.068 0.000 0.747 56 L CB -0.682 41.415 42.059 0.063 0.000 0.896 56 L HN 0.114 nan 8.230 nan 0.000 0.432 57 I N 0.327 120.759 120.570 -0.229 0.000 2.099 57 I HA -0.323 3.852 4.170 0.009 0.000 0.239 57 I C 2.451 178.360 176.117 -0.346 0.000 1.066 57 I CA 1.620 62.763 61.300 -0.262 0.000 1.324 57 I CB -1.388 36.413 38.000 -0.331 0.000 1.037 57 I HN 0.448 nan 8.210 nan 0.000 0.401 58 K N 1.364 121.438 120.400 -0.544 0.000 2.025 58 K HA -0.116 4.209 4.320 0.009 0.000 0.207 58 K C 2.133 178.564 176.600 -0.282 0.000 1.049 58 K CA 1.904 57.910 56.287 -0.469 0.000 0.933 58 K CB -0.820 31.331 32.500 -0.582 0.000 0.714 58 K HN 0.364 nan 8.250 nan 0.000 0.438 59 S N 1.842 117.388 115.700 -0.256 0.000 2.359 59 S HA -0.262 4.214 4.470 0.009 0.000 0.223 59 S C 2.144 176.693 174.600 -0.085 0.000 1.039 59 S CA 1.492 59.564 58.200 -0.213 0.000 1.042 59 S CB -0.602 62.408 63.200 -0.315 0.000 0.915 59 S HN 0.472 nan 8.310 nan 0.000 0.439 60 E N 0.878 120.979 120.200 -0.164 0.000 2.118 60 E HA -0.172 4.183 4.350 0.009 0.000 0.195 60 E C 2.065 178.355 176.600 -0.517 0.000 0.992 60 E CA 1.283 57.538 56.400 -0.242 0.000 0.804 60 E CB -0.218 29.408 29.700 -0.123 0.000 0.741 60 E HN 0.505 nan 8.360 nan 0.000 0.458 61 L N 0.773 121.777 121.223 -0.366 0.000 2.141 61 L HA -0.096 4.249 4.340 0.009 0.000 0.209 61 L C 2.215 178.970 176.870 -0.190 0.000 1.094 61 L CA 1.150 55.819 54.840 -0.286 0.000 0.763 61 L CB -0.158 41.814 42.059 -0.145 0.000 0.908 61 L HN 0.156 nan 8.230 nan 0.000 0.437 62 L N -2.524 118.573 121.223 -0.211 0.000 2.109 62 L HA -0.175 4.170 4.340 0.009 0.000 0.207 62 L C 2.276 178.758 176.870 -0.647 0.000 1.086 62 L CA 0.932 55.557 54.840 -0.358 0.000 0.760 62 L CB -0.731 41.185 42.059 -0.239 0.000 0.910 62 L HN 0.427 nan 8.230 nan 0.000 0.437 63 W N 1.057 121.973 121.300 -0.640 0.000 2.302 63 W HA -0.306 4.359 4.660 0.009 0.000 0.320 63 W C 2.375 178.713 176.519 -0.302 0.000 1.241 63 W CA 1.793 58.779 57.345 -0.600 0.000 1.264 63 W CB -0.575 28.671 29.460 -0.357 0.000 1.154 63 W HN 0.035 nan 8.180 nan 0.000 0.483 64 F N -0.378 119.437 119.950 -0.225 0.000 2.075 64 F HA -0.202 4.331 4.527 0.009 0.000 0.297 64 F C 2.218 177.957 175.800 -0.101 0.000 1.113 64 F CA 1.028 58.797 58.000 -0.384 0.000 1.218 64 F CB -1.848 36.771 39.000 -0.635 0.000 0.984 64 F HN -0.216 nan 8.300 nan 0.000 0.472 65 L N -0.419 120.962 121.223 0.262 0.000 2.189 65 L HA -0.216 4.129 4.340 0.009 0.000 0.214 65 L C 2.221 179.284 176.870 0.322 0.000 1.097 65 L CA 1.627 56.693 54.840 0.376 0.000 0.764 65 L CB -1.618 40.617 42.059 0.293 0.000 0.900 65 L HN 0.213 nan 8.230 nan 0.000 0.436 66 H N -0.550 118.528 119.070 0.013 0.000 2.551 66 H HA 0.256 4.818 4.556 0.009 0.000 0.266 66 H C 1.769 177.006 175.328 -0.151 0.000 0.977 66 H CA 0.142 56.130 56.048 -0.099 0.000 1.163 66 H CB -0.196 29.422 29.762 -0.240 0.000 1.381 66 H HN 0.304 nan 8.280 nan 0.000 0.581 67 G N 1.158 109.935 108.800 -0.039 0.000 2.160 67 G HA2 -0.280 3.685 3.960 0.009 0.000 0.251 67 G HA3 -0.280 3.685 3.960 0.009 0.000 0.251 67 G C -0.129 174.627 174.900 -0.240 0.000 1.008 67 G CA 0.501 45.526 45.100 -0.125 0.000 0.724 67 G HN 0.460 nan 8.290 nan 0.000 0.514 68 D N -0.208 119.971 120.400 -0.369 0.000 2.264 68 D HA 0.632 5.278 4.640 0.009 0.000 0.249 68 D C 1.504 177.243 176.300 -0.935 0.000 1.070 68 D CA 0.514 54.227 54.000 -0.479 0.000 0.912 68 D CB 1.038 41.619 40.800 -0.365 0.000 1.193 68 D HN 0.326 nan 8.370 nan 0.000 0.427 69 T N -0.563 113.645 114.554 -0.576 0.000 3.262 69 T HA 0.180 4.535 4.350 0.009 0.000 0.300 69 T C 0.244 174.955 174.700 0.019 0.000 0.959 69 T CA -0.665 61.101 62.100 -0.557 0.000 0.936 69 T CB -0.186 68.451 68.868 -0.386 0.000 1.169 69 T HN 0.212 nan 8.240 nan 0.000 0.532 70 N N 1.830 120.694 118.700 0.272 0.000 2.437 70 N HA 0.283 5.029 4.740 0.009 0.000 0.259 70 N C 0.986 176.827 175.510 0.551 0.000 0.983 70 N CA -0.637 52.640 53.050 0.379 0.000 0.937 70 N CB 0.951 39.556 38.487 0.196 0.000 1.122 70 N HN -0.053 nan 8.380 nan 0.000 0.499 71 I N 3.305 124.082 120.570 0.344 0.000 2.479 71 I HA -0.270 3.906 4.170 0.009 0.000 0.258 71 I C 2.347 178.464 176.117 0.000 0.000 1.165 71 I CA 0.963 62.328 61.300 0.108 0.000 1.422 71 I CB -0.660 37.448 38.000 0.180 0.000 1.087 71 I HN 0.662 nan 8.210 nan 0.000 0.441 72 R N 0.384 120.925 120.500 0.067 0.000 2.080 72 R HA -0.259 4.086 4.340 0.009 0.000 0.236 72 R C 2.548 178.878 176.300 0.049 0.000 1.137 72 R CA 1.998 58.109 56.100 0.020 0.000 0.943 72 R CB -0.663 29.662 30.300 0.041 0.000 0.846 72 R HN 0.257 nan 8.270 nan 0.000 0.431 73 F N 1.046 121.014 119.950 0.030 0.000 2.069 73 F HA -0.247 4.285 4.527 0.009 0.000 0.298 73 F C 1.812 177.593 175.800 -0.032 0.000 1.113 73 F CA 1.320 59.363 58.000 0.071 0.000 1.214 73 F CB -0.393 38.745 39.000 0.230 0.000 0.978 73 F HN 0.052 nan 8.300 nan 0.000 0.474 74 L N 0.023 121.119 121.223 -0.212 0.000 2.089 74 L HA -0.249 4.097 4.340 0.009 0.000 0.213 74 L C 2.244 178.914 176.870 -0.334 0.000 1.079 74 L CA 1.396 55.986 54.840 -0.417 0.000 0.758 74 L CB -1.431 40.248 42.059 -0.634 0.000 0.891 74 L HN 0.288 nan 8.230 nan 0.000 0.433 75 L N -0.521 120.541 121.223 -0.269 0.000 2.179 75 L HA -0.112 4.233 4.340 0.009 0.000 0.208 75 L C 2.442 179.150 176.870 -0.271 0.000 1.096 75 L CA 1.348 56.030 54.840 -0.263 0.000 0.779 75 L CB -0.822 41.132 42.059 -0.176 0.000 0.922 75 L HN 0.552 nan 8.230 nan 0.000 0.443 76 Q N -2.039 117.591 119.800 -0.283 0.000 2.482 76 Q HA -0.116 4.229 4.340 0.009 0.000 0.209 76 Q C 0.181 175.838 176.000 -0.572 0.000 0.961 76 Q CA 0.869 56.454 55.803 -0.364 0.000 0.945 76 Q CB -0.378 28.155 28.738 -0.342 0.000 1.012 76 Q HN 0.509 nan 8.270 nan 0.000 0.515 77 H N 0.414 119.241 119.070 -0.405 0.000 2.469 77 H HA 0.315 4.876 4.556 0.009 0.000 0.286 77 H C -0.349 174.807 175.328 -0.287 0.000 1.106 77 H CA -0.520 55.313 56.048 -0.357 0.000 1.055 77 H CB 0.559 30.050 29.762 -0.452 0.000 1.618 77 H HN 0.015 nan 8.280 nan 0.000 0.559 78 R N 1.476 121.833 120.500 -0.238 0.000 3.405 78 R HA -0.190 4.156 4.340 0.009 0.000 0.258 78 R C -0.841 175.263 176.300 -0.326 0.000 1.030 78 R CA 0.189 56.139 56.100 -0.250 0.000 0.691 78 R CB -1.944 28.295 30.300 -0.101 0.000 1.093 78 R HN 0.454 nan 8.270 nan 0.000 0.448 79 N N 0.425 118.866 118.700 -0.432 0.000 2.518 79 N HA 0.128 4.874 4.740 0.009 0.000 0.254 79 N C 0.295 175.580 175.510 -0.375 0.000 0.979 79 N CA -0.382 52.486 53.050 -0.302 0.000 0.930 79 N CB 0.499 38.868 38.487 -0.197 0.000 1.152 79 N HN 0.157 nan 8.380 nan 0.000 0.505 80 H N 3.311 122.397 119.070 0.026 0.000 2.586 80 H HA 0.177 4.738 4.556 0.009 0.000 0.273 80 H C 1.495 176.882 175.328 0.098 0.000 0.997 80 H CA -0.193 55.882 56.048 0.045 0.000 1.177 80 H CB 0.927 30.701 29.762 0.019 0.000 1.471 80 H HN 0.470 nan 8.280 nan 0.000 0.538 81 I N 0.062 120.742 120.570 0.184 0.000 2.147 81 I HA -0.310 3.866 4.170 0.009 0.000 0.245 81 I C 1.289 177.498 176.117 0.153 0.000 1.059 81 I CA 1.952 63.338 61.300 0.142 0.000 1.320 81 I CB -0.104 37.990 38.000 0.156 0.000 1.021 81 I HN 0.256 nan 8.210 nan 0.000 0.415 82 W N 0.056 121.490 121.300 0.223 0.000 3.325 82 W HA 0.113 4.778 4.660 0.009 0.000 0.370 82 W C 1.681 178.465 176.519 0.442 0.000 1.169 82 W CA -0.284 57.316 57.345 0.426 0.000 1.874 82 W CB -0.202 29.429 29.460 0.284 0.000 1.076 82 W HN 0.018 nan 8.180 nan 0.000 0.684 83 D N 0.392 121.043 120.400 0.419 0.000 2.144 83 D HA -0.163 4.482 4.640 0.009 0.000 0.200 83 D C 1.833 178.291 176.300 0.264 0.000 0.978 83 D CA 1.379 55.580 54.000 0.335 0.000 0.833 83 D CB 0.103 41.047 40.800 0.239 0.000 0.961 83 D HN 0.261 nan 8.370 nan 0.000 0.470 84 E N -0.438 119.827 120.200 0.110 0.000 2.072 84 E HA -0.162 4.194 4.350 0.009 0.000 0.191 84 E C 2.063 178.705 176.600 0.071 0.000 0.985 84 E CA 0.769 57.199 56.400 0.051 0.000 0.801 84 E CB -0.261 29.395 29.700 -0.074 0.000 0.750 84 E HN 0.500 nan 8.360 nan 0.000 0.452 85 W N 1.221 122.741 121.300 0.366 0.000 2.374 85 W HA -0.076 4.590 4.660 0.009 0.000 0.288 85 W C 2.521 179.215 176.519 0.293 0.000 1.218 85 W CA 0.720 58.264 57.345 0.332 0.000 1.245 85 W CB -0.406 29.282 29.460 0.379 0.000 1.126 85 W HN 0.055 nan 8.180 nan 0.000 0.545 86 A N -0.026 123.102 122.820 0.514 0.000 1.898 86 A HA -0.126 4.200 4.320 0.009 0.000 0.214 86 A C 1.829 179.562 177.584 0.249 0.000 1.183 86 A CA 1.047 53.354 52.037 0.451 0.000 0.622 86 A CB -1.165 18.183 19.000 0.579 0.000 0.824 86 A HN 0.255 nan 8.150 nan 0.000 0.444 87 F N 1.177 120.934 119.950 -0.322 0.000 2.202 87 F HA -0.152 4.380 4.527 0.009 0.000 0.301 87 F C 2.077 177.590 175.800 -0.477 0.000 1.082 87 F CA 1.770 59.241 58.000 -0.883 0.000 1.313 87 F CB -0.408 38.023 39.000 -0.949 0.000 1.024 87 F HN 0.462 nan 8.300 nan 0.000 0.495 88 E N 0.123 120.211 120.200 -0.186 0.000 2.047 88 E HA -0.286 4.070 4.350 0.009 0.000 0.191 88 E C 2.109 178.645 176.600 -0.107 0.000 0.987 88 E CA 1.326 57.649 56.400 -0.129 0.000 0.799 88 E CB -0.144 29.661 29.700 0.175 0.000 0.752 88 E HN 0.296 nan 8.360 nan 0.000 0.449 89 K N 0.543 120.975 120.400 0.053 0.000 2.362 89 K HA -0.152 4.173 4.320 0.009 0.000 0.200 89 K C 1.723 178.339 176.600 0.027 0.000 1.046 89 K CA 0.963 57.327 56.287 0.127 0.000 0.952 89 K CB -0.469 32.196 32.500 0.275 0.000 0.753 89 K HN 0.391 nan 8.250 nan 0.000 0.466 90 W N -0.255 120.784 121.300 -0.435 0.000 2.452 90 W HA -0.120 4.545 4.660 0.009 0.000 0.313 90 W C 1.503 177.476 176.519 -0.911 0.000 1.176 90 W CA 0.844 57.689 57.345 -0.834 0.000 1.350 90 W CB -0.256 28.868 29.460 -0.560 0.000 1.148 90 W HN -0.042 nan 8.180 nan 0.000 0.498 91 V N 2.347 121.450 119.914 -1.352 0.000 2.568 91 V HA -0.288 3.838 4.120 0.009 0.000 0.253 91 V C 2.324 177.895 176.094 -0.871 0.000 1.072 91 V CA 2.562 63.816 62.300 -1.743 0.000 1.084 91 V CB -0.667 30.343 31.823 -1.354 0.000 0.676 91 V HN 0.237 nan 8.190 nan 0.000 0.469 92 K N 0.801 120.909 120.400 -0.486 0.000 2.116 92 K HA -0.004 4.321 4.320 0.009 0.000 0.203 92 K C 1.119 177.634 176.600 -0.141 0.000 1.052 92 K CA 0.809 56.969 56.287 -0.213 0.000 0.952 92 K CB -0.176 32.267 32.500 -0.095 0.000 0.729 92 K HN 0.650 nan 8.250 nan 0.000 0.446 93 S N 2.364 117.970 115.700 -0.156 0.000 2.642 93 S HA -0.097 4.379 4.470 0.009 0.000 0.308 93 S C 0.948 175.579 174.600 0.052 0.000 1.255 93 S CA 0.251 58.480 58.200 0.047 0.000 1.057 93 S CB 0.571 63.856 63.200 0.142 0.000 0.785 93 S HN 0.461 nan 8.310 nan 0.000 0.500 94 D N 2.654 123.126 120.400 0.120 0.000 2.190 94 D HA -0.267 4.378 4.640 0.009 0.000 0.200 94 D C 1.149 177.514 176.300 0.107 0.000 0.992 94 D CA 1.730 55.787 54.000 0.096 0.000 0.854 94 D CB -0.355 40.514 40.800 0.114 0.000 0.936 94 D HN 0.904 nan 8.370 nan 0.000 0.462 95 E N -0.387 119.948 120.200 0.225 0.000 2.423 95 E HA -0.067 4.289 4.350 0.009 0.000 0.198 95 E C -0.578 176.170 176.600 0.247 0.000 1.038 95 E CA -0.832 55.769 56.400 0.335 0.000 1.011 95 E CB -0.713 29.258 29.700 0.451 0.000 1.118 95 E HN 0.288 nan 8.360 nan 0.000 0.451 96 Y N 1.286 121.403 120.300 -0.305 0.000 2.319 96 Y HA 0.270 4.826 4.550 0.009 0.000 0.328 96 Y C -1.164 174.251 175.900 -0.809 0.000 1.133 96 Y CA -0.504 57.214 58.100 -0.637 0.000 1.265 96 Y CB 0.560 38.460 38.460 -0.933 0.000 1.218 96 Y HN 0.069 nan 8.280 nan 0.000 0.508 97 H N 3.916 122.622 119.070 -0.607 0.000 2.808 97 H HA 0.616 5.177 4.556 0.009 0.000 0.268 97 H C -0.047 174.973 175.328 -0.512 0.000 1.306 97 H CA -0.208 55.547 56.048 -0.489 0.000 1.565 97 H CB 0.885 30.561 29.762 -0.143 0.000 1.632 97 H HN 0.918 nan 8.280 nan 0.000 0.525 101 M N 0.986 120.730 119.600 0.240 0.000 3.004 101 M HA 0.229 4.714 4.480 0.009 0.000 0.365 101 M C -0.044 176.386 176.300 0.215 0.000 1.317 101 M CA -0.289 55.199 55.300 0.313 0.000 0.821 101 M CB 0.226 32.848 32.600 0.036 0.000 1.387 101 M HN 0.363 nan 8.290 nan 0.000 0.501 105 G N 0.520 108.812 108.800 -0.848 0.000 2.422 105 G HA2 -0.146 3.819 3.960 0.009 0.000 0.218 105 G HA3 -0.146 3.819 3.960 0.009 0.000 0.218 105 G C 1.308 176.082 174.900 -0.211 0.000 1.140 105 G CA 1.206 45.985 45.100 -0.534 0.000 0.775 105 G HN 0.640 nan 8.290 nan 0.000 0.545 106 H N 0.383 119.277 119.070 -0.292 0.000 2.545 106 H HA 0.129 4.691 4.556 0.009 0.000 0.282 106 H C 0.583 175.817 175.328 -0.155 0.000 1.020 106 H CA 0.218 56.154 56.048 -0.186 0.000 1.243 106 H CB 0.252 29.915 29.762 -0.165 0.000 1.377 106 H HN 0.200 nan 8.280 nan 0.000 0.581 107 R N 0.113 120.557 120.500 -0.092 0.000 2.724 107 R HA 0.208 4.554 4.340 0.009 0.000 0.284 107 R C -0.071 176.258 176.300 0.048 0.000 1.481 107 R CA -0.203 55.814 56.100 -0.139 0.000 1.652 107 R CB 1.395 31.428 30.300 -0.445 0.000 1.175 107 R HN -0.009 nan 8.270 nan 0.000 0.613 108 S N 1.004 116.692 115.700 -0.021 0.000 2.877 108 S HA -0.084 4.391 4.470 0.009 0.000 0.230 108 S C 1.662 176.286 174.600 0.039 0.000 0.999 108 S CA 0.115 58.310 58.200 -0.009 0.000 0.866 108 S CB 0.415 63.578 63.200 -0.062 0.000 0.819 108 S HN 0.609 nan 8.310 nan 0.000 0.607 109 Q N 0.755 120.556 119.800 0.002 0.000 2.212 109 Q HA 0.133 4.478 4.340 0.009 0.000 0.199 109 Q C 1.549 177.538 176.000 -0.018 0.000 0.950 109 Q CA 0.817 56.622 55.803 0.004 0.000 0.863 109 Q CB -0.286 28.452 28.738 -0.000 0.000 0.944 109 Q HN 0.025 nan 8.270 nan 0.000 0.465 110 K N 1.931 122.296 120.400 -0.059 0.000 2.052 110 K HA -0.180 4.146 4.320 0.009 0.000 0.215 110 K C -0.122 176.439 176.600 -0.064 0.000 1.053 110 K CA 2.055 58.284 56.287 -0.096 0.000 0.934 110 K CB -0.422 31.972 32.500 -0.177 0.000 0.717 110 K HN 0.734 nan 8.250 nan 0.000 0.450 111 D N -2.576 117.806 120.400 -0.030 0.000 2.575 111 D HA 0.224 4.869 4.640 0.009 0.000 0.250 111 D C -2.334 174.017 176.300 0.085 0.000 1.279 111 D CA -1.977 52.031 54.000 0.013 0.000 0.925 111 D CB 2.119 42.910 40.800 -0.016 0.000 1.261 111 D HN -0.254 nan 8.370 nan 0.000 0.567 112 P HA -0.260 nan 4.420 nan 0.000 0.217 112 P C 1.131 178.477 177.300 0.077 0.000 1.158 112 P CA 1.303 64.436 63.100 0.054 0.000 0.887 112 P CB 0.243 31.959 31.700 0.027 0.000 0.792 113 E N -1.588 118.665 120.200 0.089 0.000 2.401 113 E HA -0.172 4.184 4.350 0.009 0.000 0.199 113 E C 1.560 178.279 176.600 0.198 0.000 1.023 113 E CA 0.712 57.175 56.400 0.105 0.000 0.859 113 E CB -1.121 28.628 29.700 0.083 0.000 0.780 113 E HN 0.129 nan 8.360 nan 0.000 0.523 114 F N 0.527 120.503 119.950 0.043 0.000 2.128 114 F HA 0.091 4.624 4.527 0.009 0.000 0.295 114 F C 2.205 178.096 175.800 0.152 0.000 1.100 114 F CA 1.071 59.127 58.000 0.093 0.000 1.260 114 F CB -1.028 38.014 39.000 0.069 0.000 1.009 114 F HN 0.127 nan 8.300 nan 0.000 0.476 115 A N 0.514 123.433 122.820 0.165 0.000 1.929 115 A HA -0.313 4.012 4.320 0.009 0.000 0.221 115 A C 2.472 180.003 177.584 -0.088 0.000 1.211 115 A CA 2.767 54.831 52.037 0.045 0.000 0.657 115 A CB -1.678 17.249 19.000 -0.122 0.000 0.827 115 A HN 0.493 nan 8.150 nan 0.000 0.462 116 A N -0.583 122.192 122.820 -0.076 0.000 1.859 116 A HA -0.100 4.226 4.320 0.009 0.000 0.217 116 A C 2.274 179.858 177.584 0.001 0.000 1.198 116 A CA 3.068 55.072 52.037 -0.055 0.000 0.629 116 A CB -1.312 17.680 19.000 -0.013 0.000 0.830 116 A HN 1.324 nan 8.150 nan 0.000 0.446 117 V N -3.955 115.957 119.914 -0.003 0.000 3.541 117 V HA 0.045 4.171 4.120 0.009 0.000 0.267 117 V C 2.020 178.059 176.094 -0.092 0.000 1.213 117 V CA 1.308 63.594 62.300 -0.022 0.000 1.149 117 V CB -1.162 30.667 31.823 0.010 0.000 0.822 117 V HN 0.516 nan 8.190 nan 0.000 0.462 118 Y N 1.919 122.033 120.300 -0.311 0.000 2.109 118 Y HA -0.072 4.483 4.550 0.009 0.000 0.281 118 Y C 2.694 178.570 175.900 -0.039 0.000 1.113 118 Y CA 2.272 60.220 58.100 -0.253 0.000 1.098 118 Y CB -0.659 37.636 38.460 -0.275 0.000 0.996 118 Y HN 0.298 nan 8.280 nan 0.000 0.485 119 H N 0.718 119.721 119.070 -0.112 0.000 2.272 119 H HA -0.218 4.344 4.556 0.009 0.000 0.289 119 H C 2.190 177.402 175.328 -0.194 0.000 1.100 119 H CA 2.176 58.121 56.048 -0.173 0.000 1.209 119 H CB -0.547 29.192 29.762 -0.039 0.000 1.348 119 H HN 0.448 nan 8.280 nan 0.000 0.481 120 E N 0.215 120.435 120.200 0.033 0.000 2.065 120 E HA -0.192 4.163 4.350 0.009 0.000 0.201 120 E C 1.965 178.551 176.600 -0.024 0.000 1.016 120 E CA 1.316 57.719 56.400 0.005 0.000 0.818 120 E CB -0.039 29.675 29.700 0.024 0.000 0.749 120 E HN 0.542 nan 8.360 nan 0.000 0.453 121 E N -0.161 120.018 120.200 -0.035 0.000 2.427 121 E HA -0.082 4.273 4.350 0.009 0.000 0.196 121 E C 1.783 178.289 176.600 -0.157 0.000 1.028 121 E CA 0.368 56.804 56.400 0.061 0.000 0.864 121 E CB 0.011 29.844 29.700 0.221 0.000 0.813 121 E HN 0.191 nan 8.360 nan 0.000 0.514 122 M N -0.072 119.208 119.600 -0.533 0.000 2.429 122 M HA 0.173 4.659 4.480 0.009 0.000 0.265 122 M C 1.925 178.010 176.300 -0.358 0.000 1.120 122 M CA 1.222 55.962 55.300 -0.933 0.000 1.173 122 M CB -0.007 31.829 32.600 -1.272 0.000 1.343 122 M HN -0.032 nan 8.290 nan 0.000 0.464 123 A N -0.115 122.564 122.820 -0.235 0.000 1.968 123 A HA -0.116 4.210 4.320 0.009 0.000 0.217 123 A C 2.197 179.765 177.584 -0.027 0.000 1.169 123 A CA 1.642 53.613 52.037 -0.109 0.000 0.638 123 A CB -0.698 18.250 19.000 -0.086 0.000 0.812 123 A HN 0.563 nan 8.150 nan 0.000 0.446 124 K N -1.521 118.883 120.400 0.007 0.000 2.209 124 K HA -0.106 4.220 4.320 0.009 0.000 0.204 124 K C 1.529 178.196 176.600 0.112 0.000 1.048 124 K CA 1.549 57.875 56.287 0.065 0.000 0.940 124 K CB -0.228 32.338 32.500 0.110 0.000 0.729 124 K HN 0.595 nan 8.250 nan 0.000 0.451 125 F N 0.589 120.517 119.950 -0.036 0.000 2.317 125 F HA 0.003 4.536 4.527 0.009 0.000 0.290 125 F C 1.475 177.292 175.800 0.028 0.000 1.075 125 F CA 0.603 58.612 58.000 0.014 0.000 1.380 125 F CB -0.041 38.952 39.000 -0.011 0.000 1.093 125 F HN -0.068 nan 8.300 nan 0.000 0.524 126 D N 1.021 121.337 120.400 -0.140 0.000 2.103 126 D HA -0.252 4.393 4.640 0.009 0.000 0.190 126 D C 1.734 177.921 176.300 -0.189 0.000 0.997 126 D CA 2.023 55.890 54.000 -0.222 0.000 0.833 126 D CB -0.851 39.932 40.800 -0.027 0.000 0.961 126 D HN 0.422 nan 8.370 nan 0.000 0.447 127 D N 0.115 120.471 120.400 -0.072 0.000 2.303 127 D HA -0.221 4.424 4.640 0.009 0.000 0.190 127 D C 1.845 178.164 176.300 0.033 0.000 1.011 127 D CA 1.632 55.639 54.000 0.013 0.000 0.860 127 D CB 0.051 40.876 40.800 0.041 0.000 0.961 127 D HN 0.049 nan 8.370 nan 0.000 0.453 128 R N -0.713 119.772 120.500 -0.025 0.000 2.280 128 R HA 0.018 4.363 4.340 0.009 0.000 0.207 128 R C 2.140 178.503 176.300 0.106 0.000 1.043 128 R CA 0.147 56.233 56.100 -0.023 0.000 1.006 128 R CB 0.127 30.245 30.300 -0.304 0.000 0.885 128 R HN 0.195 nan 8.270 nan 0.000 0.467 129 V N 0.600 120.474 119.914 -0.067 0.000 2.346 129 V HA -0.179 3.946 4.120 0.009 0.000 0.244 129 V C 1.968 177.978 176.094 -0.141 0.000 1.037 129 V CA 1.120 63.329 62.300 -0.151 0.000 1.029 129 V CB -0.246 31.327 31.823 -0.418 0.000 0.663 129 V HN 0.210 nan 8.190 nan 0.000 0.454 130 L N -0.258 120.824 121.223 -0.234 0.000 2.197 130 L HA -0.219 4.127 4.340 0.009 0.000 0.215 130 L C 2.050 178.639 176.870 -0.468 0.000 1.095 130 L CA 2.217 56.813 54.840 -0.408 0.000 0.764 130 L CB -1.187 40.504 42.059 -0.612 0.000 0.897 130 L HN 0.547 nan 8.230 nan 0.000 0.436 131 H N -3.734 115.316 119.070 -0.034 0.000 2.573 131 H HA 0.153 4.714 4.556 0.009 0.000 0.236 131 H C 0.253 175.571 175.328 -0.016 0.000 0.907 131 H CA -0.162 55.868 56.048 -0.029 0.000 1.058 131 H CB 0.696 30.433 29.762 -0.042 0.000 1.417 131 H HN 0.033 nan 8.280 nan 0.000 0.425 132 D N 1.064 121.531 120.400 0.112 0.000 2.380 132 D HA 0.004 4.650 4.640 0.009 0.000 0.230 132 D C 0.143 176.496 176.300 0.088 0.000 1.154 132 D CA -0.132 53.914 54.000 0.076 0.000 0.859 132 D CB 0.826 41.642 40.800 0.027 0.000 1.045 132 D HN 0.139 nan 8.370 nan 0.000 0.495 133 D N 3.163 123.599 120.400 0.059 0.000 2.117 133 D HA -0.135 4.511 4.640 0.009 0.000 0.197 133 D C 1.808 178.137 176.300 0.049 0.000 0.987 133 D CA 1.278 55.304 54.000 0.044 0.000 0.829 133 D CB -0.137 40.680 40.800 0.029 0.000 0.961 133 D HN 0.554 nan 8.370 nan 0.000 0.460 134 A N 0.905 123.763 122.820 0.063 0.000 1.865 134 A HA -0.216 4.109 4.320 0.009 0.000 0.217 134 A C 2.133 179.762 177.584 0.075 0.000 1.191 134 A CA 1.213 53.284 52.037 0.057 0.000 0.623 134 A CB -1.191 17.846 19.000 0.062 0.000 0.826 134 A HN 0.181 nan 8.150 nan 0.000 0.444 135 F N 0.938 120.853 119.950 -0.058 0.000 2.063 135 F HA -0.282 4.250 4.527 0.009 0.000 0.298 135 F C 2.648 178.402 175.800 -0.078 0.000 1.105 135 F CA 1.389 59.352 58.000 -0.062 0.000 1.215 135 F CB -0.812 38.148 39.000 -0.067 0.000 0.972 135 F HN 0.271 nan 8.300 nan 0.000 0.483 136 A N 0.031 122.836 122.820 -0.024 0.000 1.883 136 A HA -0.087 4.238 4.320 0.009 0.000 0.217 136 A C 2.386 179.911 177.584 -0.097 0.000 1.186 136 A CA 2.087 54.058 52.037 -0.110 0.000 0.624 136 A CB -1.628 17.348 19.000 -0.039 0.000 0.822 136 A HN 0.514 nan 8.150 nan 0.000 0.444 137 A N -0.846 121.935 122.820 -0.066 0.000 2.125 137 A HA -0.123 4.202 4.320 0.009 0.000 0.219 137 A C 2.037 179.553 177.584 -0.113 0.000 1.156 137 A CA 2.026 54.025 52.037 -0.064 0.000 0.671 137 A CB -0.279 18.696 19.000 -0.042 0.000 0.794 137 A HN 0.653 nan 8.150 nan 0.000 0.459 138 K N -2.504 117.768 120.400 -0.213 0.000 2.353 138 K HA 0.124 4.449 4.320 0.009 0.000 0.206 138 K C 1.098 177.422 176.600 -0.461 0.000 1.191 138 K CA 0.319 56.375 56.287 -0.384 0.000 0.897 138 K CB 0.069 32.248 32.500 -0.536 0.000 1.283 138 K HN 0.417 nan 8.250 nan 0.000 0.477 139 Y N -0.237 119.945 120.300 -0.198 0.000 2.449 139 Y HA 0.286 4.842 4.550 0.009 0.000 0.254 139 Y C 1.839 177.720 175.900 -0.032 0.000 1.140 139 Y CA 0.014 58.025 58.100 -0.148 0.000 1.272 139 Y CB 1.249 39.510 38.460 -0.332 0.000 1.114 139 Y HN 0.276 nan 8.280 nan 0.000 0.525 140 G N -1.094 107.703 108.800 -0.005 0.000 2.939 140 G HA2 -0.067 3.898 3.960 0.009 0.000 0.216 140 G HA3 -0.067 3.898 3.960 0.009 0.000 0.216 140 G C -0.456 174.522 174.900 0.129 0.000 1.125 140 G CA -0.040 45.094 45.100 0.057 0.000 0.766 140 G HN 0.097 nan 8.290 nan 0.000 0.541 141 D N 0.537 120.985 120.400 0.081 0.000 2.313 141 D HA 0.278 4.923 4.640 0.009 0.000 0.239 141 D C 1.160 177.511 176.300 0.085 0.000 1.142 141 D CA -0.464 53.579 54.000 0.071 0.000 0.847 141 D CB 1.176 41.978 40.800 0.002 0.000 1.082 141 D HN -0.036 nan 8.370 nan 0.000 0.480 142 L N 3.407 124.690 121.223 0.101 0.000 2.599 142 L HA 0.234 4.580 4.340 0.009 0.000 0.230 142 L C 1.856 178.703 176.870 -0.039 0.000 1.141 142 L CA 0.460 55.356 54.840 0.093 0.000 0.877 142 L CB -0.540 41.614 42.059 0.159 0.000 1.009 142 L HN 0.809 nan 8.230 nan 0.000 0.447 143 G N 0.243 108.982 108.800 -0.102 0.000 2.687 143 G HA2 -0.320 3.645 3.960 0.009 0.000 0.303 143 G HA3 -0.320 3.645 3.960 0.009 0.000 0.303 143 G C 0.178 174.926 174.900 -0.252 0.000 1.209 143 G CA -0.198 44.801 45.100 -0.169 0.000 0.968 143 G HN -0.005 nan 8.290 nan 0.000 0.549 144 L N 2.481 123.548 121.223 -0.260 0.000 2.536 144 L HA 0.520 4.866 4.340 0.009 0.000 0.242 144 L C 1.247 177.897 176.870 -0.366 0.000 1.280 144 L CA 0.279 54.926 54.840 -0.322 0.000 1.221 144 L CB -0.817 41.049 42.059 -0.321 0.000 1.449 144 L HN 0.859 nan 8.230 nan 0.000 0.405 145 V N -2.054 117.592 119.914 -0.446 0.000 3.204 145 V HA 0.434 4.559 4.120 0.009 0.000 0.316 145 V C 1.158 176.817 176.094 -0.726 0.000 1.160 145 V CA -0.729 61.197 62.300 -0.624 0.000 1.044 145 V CB 0.969 32.397 31.823 -0.658 0.000 1.136 145 V HN 0.300 nan 8.190 nan 0.000 0.455 146 Y N 1.207 121.054 120.300 -0.755 0.000 2.465 146 Y HA 0.046 4.602 4.550 0.009 0.000 0.289 146 Y C 2.499 177.760 175.900 -1.064 0.000 1.150 146 Y CA 1.852 59.275 58.100 -1.128 0.000 1.293 146 Y CB -0.929 36.298 38.460 -2.055 0.000 0.977 146 Y HN 0.819 nan 8.280 nan 0.000 0.556 147 G N -0.576 107.802 108.800 -0.703 0.000 2.408 147 G HA2 -0.236 3.729 3.960 0.009 0.000 0.217 147 G HA3 -0.236 3.729 3.960 0.009 0.000 0.217 147 G C 1.800 176.550 174.900 -0.251 0.000 1.150 147 G CA 1.123 45.948 45.100 -0.457 0.000 0.776 147 G HN 0.495 nan 8.290 nan 0.000 0.542 148 S N 0.228 115.764 115.700 -0.272 0.000 2.377 148 S HA -0.043 4.432 4.470 0.009 0.000 0.223 148 S C 2.181 176.793 174.600 0.020 0.000 1.030 148 S CA 1.199 59.317 58.200 -0.136 0.000 0.970 148 S CB -0.290 62.787 63.200 -0.206 0.000 0.830 148 S HN 0.393 nan 8.310 nan 0.000 0.473 149 Q N 0.351 120.169 119.800 0.029 0.000 2.050 149 Q HA -0.033 4.313 4.340 0.009 0.000 0.202 149 Q C 1.814 178.154 176.000 0.566 0.000 0.980 149 Q CA 1.892 57.903 55.803 0.346 0.000 0.840 149 Q CB -0.312 28.643 28.738 0.361 0.000 0.898 149 Q HN 0.648 nan 8.270 nan 0.000 0.424 150 W N 0.385 121.795 121.300 0.182 0.000 2.379 150 W HA -0.034 4.631 4.660 0.009 0.000 0.307 150 W C 1.882 178.470 176.519 0.115 0.000 1.200 150 W CA 0.945 58.391 57.345 0.169 0.000 1.297 150 W CB -0.200 29.364 29.460 0.172 0.000 1.140 150 W HN 0.105 nan 8.180 nan 0.000 0.507 151 R N -1.632 119.052 120.500 0.306 0.000 2.316 151 R HA 0.386 4.731 4.340 0.009 0.000 0.201 151 R C 0.514 176.862 176.300 0.081 0.000 0.888 151 R CA 0.734 56.911 56.100 0.128 0.000 1.041 151 R CB 0.400 30.720 30.300 0.033 0.000 1.115 151 R HN -0.058 nan 8.270 nan 0.000 0.559 152 A N 0.863 123.754 122.820 0.118 0.000 3.176 152 A HA 0.107 4.433 4.320 0.009 0.000 0.265 152 A C -0.974 176.738 177.584 0.213 0.000 0.936 152 A CA -0.600 51.511 52.037 0.123 0.000 1.033 152 A CB -0.105 18.931 19.000 0.060 0.000 1.158 152 A HN 0.357 nan 8.150 nan 0.000 0.485 153 W N 2.280 123.620 121.300 0.066 0.000 2.591 153 W HA 0.145 4.810 4.660 0.009 0.000 0.330 153 W C -0.751 175.832 176.519 0.108 0.000 1.435 153 W CA 0.527 57.918 57.345 0.076 0.000 1.350 153 W CB -0.075 29.423 29.460 0.063 0.000 1.434 153 W HN 0.559 nan 8.180 nan 0.000 0.553 154 H N 4.385 123.329 119.070 -0.210 0.000 3.191 154 H HA -0.012 4.549 4.556 0.009 0.000 0.261 154 H C 0.768 176.038 175.328 -0.097 0.000 1.013 154 H CA 0.987 56.937 56.048 -0.163 0.000 1.457 154 H CB 0.328 29.956 29.762 -0.223 0.000 1.535 154 H HN 0.178 nan 8.280 nan 0.000 0.518 155 T N 1.614 116.181 114.554 0.023 0.000 2.849 155 T HA 0.114 4.469 4.350 0.009 0.000 0.284 155 T C 1.486 176.192 174.700 0.010 0.000 1.004 155 T CA -0.384 61.770 62.100 0.090 0.000 1.021 155 T CB 0.752 69.688 68.868 0.112 0.000 1.013 155 T HN 0.646 nan 8.240 nan 0.000 0.527 156 S N 1.368 117.093 115.700 0.041 0.000 2.414 156 S HA 0.028 4.503 4.470 0.009 0.000 0.227 156 S C 1.507 176.105 174.600 -0.004 0.000 1.022 156 S CA 0.650 58.862 58.200 0.019 0.000 0.958 156 S CB -0.075 63.149 63.200 0.040 0.000 0.797 156 S HN 0.618 nan 8.310 nan 0.000 0.493 157 K N 1.275 121.671 120.400 -0.006 0.000 2.632 157 K HA 0.162 4.488 4.320 0.009 0.000 0.196 157 K C 1.374 177.944 176.600 -0.050 0.000 1.023 157 K CA 0.396 56.671 56.287 -0.021 0.000 1.098 157 K CB -0.517 31.975 32.500 -0.013 0.000 0.862 157 K HN 0.400 nan 8.250 nan 0.000 0.504 158 G N 1.187 109.938 108.800 -0.080 0.000 2.270 158 G HA2 -0.362 3.604 3.960 0.009 0.000 0.268 158 G HA3 -0.362 3.604 3.960 0.009 0.000 0.268 158 G C 0.290 175.068 174.900 -0.203 0.000 0.982 158 G CA 0.724 45.734 45.100 -0.150 0.000 0.628 158 G HN 0.461 nan 8.290 nan 0.000 0.544 159 D N -0.031 120.294 120.400 -0.125 0.000 2.372 159 D HA 0.532 5.177 4.640 0.009 0.000 0.243 159 D C 0.277 176.504 176.300 -0.121 0.000 1.297 159 D CA 0.941 54.877 54.000 -0.105 0.000 0.958 159 D CB 0.697 41.470 40.800 -0.046 0.000 1.114 159 D HN 0.048 nan 8.370 nan 0.000 0.496 160 T N 1.291 115.812 114.554 -0.054 0.000 2.937 160 T HA 0.396 4.751 4.350 0.009 0.000 0.297 160 T C -0.482 174.256 174.700 0.064 0.000 0.991 160 T CA -0.632 61.469 62.100 0.000 0.000 0.990 160 T CB 0.433 69.293 68.868 -0.013 0.000 0.991 160 T HN 0.139 nan 8.240 nan 0.000 0.440 161 I N 3.469 124.124 120.570 0.143 0.000 2.353 161 I HA 0.244 4.419 4.170 0.009 0.000 0.293 161 I C 0.364 176.545 176.117 0.105 0.000 0.992 161 I CA -0.424 60.943 61.300 0.113 0.000 1.268 161 I CB 1.578 39.639 38.000 0.103 0.000 1.387 161 I HN 0.633 nan 8.210 nan 0.000 0.478 162 D N 6.108 126.537 120.400 0.050 0.000 2.619 162 D HA 0.038 4.683 4.640 0.009 0.000 0.224 162 D C 1.062 177.389 176.300 0.044 0.000 1.133 162 D CA 0.115 54.134 54.000 0.031 0.000 1.017 162 D CB 0.364 41.151 40.800 -0.022 0.000 1.077 162 D HN 0.493 nan 8.370 nan 0.000 0.503 163 Q N 1.614 121.455 119.800 0.067 0.000 1.975 163 Q HA -0.207 4.138 4.340 0.009 0.000 0.205 163 Q C 1.678 177.701 176.000 0.037 0.000 0.990 163 Q CA 1.164 56.975 55.803 0.014 0.000 0.845 163 Q CB 0.024 28.755 28.738 -0.012 0.000 0.913 163 Q HN 0.462 nan 8.270 nan 0.000 0.420 164 L N 0.504 121.787 121.223 0.101 0.000 2.012 164 L HA -0.097 4.249 4.340 0.009 0.000 0.210 164 L C 2.120 179.142 176.870 0.253 0.000 1.073 164 L CA 2.555 57.493 54.840 0.163 0.000 0.748 164 L CB -1.336 40.860 42.059 0.228 0.000 0.891 164 L HN 0.355 nan 8.230 nan 0.000 0.431 165 G N -0.945 108.017 108.800 0.271 0.000 2.553 165 G HA2 -0.390 3.576 3.960 0.009 0.000 0.218 165 G HA3 -0.390 3.576 3.960 0.009 0.000 0.218 165 G C 1.234 176.244 174.900 0.183 0.000 1.195 165 G CA 1.116 46.418 45.100 0.336 0.000 0.779 165 G HN 0.483 nan 8.290 nan 0.000 0.577 166 D N -0.371 120.087 120.400 0.097 0.000 2.157 166 D HA -0.151 4.494 4.640 0.009 0.000 0.191 166 D C 2.613 178.940 176.300 0.045 0.000 1.004 166 D CA 1.583 55.615 54.000 0.053 0.000 0.854 166 D CB -0.179 40.635 40.800 0.024 0.000 0.936 166 D HN 0.215 nan 8.370 nan 0.000 0.446 167 V N 0.224 120.169 119.914 0.053 0.000 2.548 167 V HA -0.147 3.978 4.120 0.009 0.000 0.249 167 V C 2.178 178.283 176.094 0.019 0.000 1.055 167 V CA 0.949 63.281 62.300 0.053 0.000 1.065 167 V CB -0.308 31.569 31.823 0.089 0.000 0.681 167 V HN 0.271 nan 8.190 nan 0.000 0.462 168 I N -0.352 120.222 120.570 0.006 0.000 2.226 168 I HA -0.173 4.003 4.170 0.009 0.000 0.245 168 I C 2.671 178.748 176.117 -0.066 0.000 1.100 168 I CA 1.201 62.448 61.300 -0.087 0.000 1.374 168 I CB -0.334 37.607 38.000 -0.098 0.000 1.057 168 I HN 0.258 nan 8.210 nan 0.000 0.413 169 E N 0.415 120.610 120.200 -0.008 0.000 2.058 169 E HA -0.291 4.064 4.350 0.009 0.000 0.194 169 E C 2.093 178.675 176.600 -0.030 0.000 0.997 169 E CA 1.382 57.772 56.400 -0.017 0.000 0.801 169 E CB -0.324 29.384 29.700 0.013 0.000 0.746 169 E HN 0.394 nan 8.360 nan 0.000 0.450 170 Q N 0.335 120.135 119.800 0.000 0.000 2.084 170 Q HA -0.069 4.277 4.340 0.009 0.000 0.202 170 Q C 2.214 178.207 176.000 -0.011 0.000 0.978 170 Q CA 1.060 56.882 55.803 0.031 0.000 0.844 170 Q CB -0.300 28.470 28.738 0.054 0.000 0.898 170 Q HN 0.315 nan 8.270 nan 0.000 0.426 171 I N -0.103 120.432 120.570 -0.058 0.000 2.208 171 I HA -0.315 3.861 4.170 0.009 0.000 0.245 171 I C 2.092 178.112 176.117 -0.162 0.000 1.097 171 I CA 1.233 62.460 61.300 -0.122 0.000 1.363 171 I CB -0.219 37.670 38.000 -0.185 0.000 1.051 171 I HN 0.084 nan 8.210 nan 0.000 0.413 172 K N 0.081 120.392 120.400 -0.149 0.000 2.032 172 K HA -0.150 4.176 4.320 0.009 0.000 0.209 172 K C 2.211 178.702 176.600 -0.182 0.000 1.048 172 K CA 1.916 58.108 56.287 -0.159 0.000 0.927 172 K CB -0.354 32.069 32.500 -0.129 0.000 0.712 172 K HN 0.192 nan 8.250 nan 0.000 0.441 173 T N -1.081 113.363 114.554 -0.184 0.000 2.852 173 T HA -0.000 4.355 4.350 0.009 0.000 0.256 173 T C -0.110 174.298 174.700 -0.486 0.000 1.038 173 T CA 0.915 62.834 62.100 -0.302 0.000 1.141 173 T CB -0.038 68.685 68.868 -0.242 0.000 0.869 173 T HN 0.215 nan 8.240 nan 0.000 0.439 174 H N 0.668 119.678 119.070 -0.101 0.000 2.418 174 H HA 0.274 4.835 4.556 0.009 0.000 0.238 174 H C -1.849 173.368 175.328 -0.185 0.000 1.403 174 H CA -1.785 54.202 56.048 -0.102 0.000 1.419 174 H CB 1.290 31.027 29.762 -0.042 0.000 1.463 174 H HN 0.157 nan 8.280 nan 0.000 0.515 175 P HA -0.218 nan 4.420 nan 0.000 0.221 175 P C 0.391 177.426 177.300 -0.441 0.000 1.145 175 P CA 1.323 64.165 63.100 -0.431 0.000 0.795 175 P CB 0.249 31.559 31.700 -0.650 0.000 0.775 176 Y N 0.180 120.461 120.300 -0.031 0.000 2.482 176 Y HA 0.088 4.643 4.550 0.008 0.000 0.270 176 Y C 1.652 177.524 175.900 -0.046 0.000 1.152 176 Y CA -0.421 57.635 58.100 -0.074 0.000 1.292 176 Y CB -0.941 37.485 38.460 -0.056 0.000 1.070 176 Y HN -0.052 nan 8.280 nan 0.000 0.528 177 S N 0.833 116.595 115.700 0.104 0.000 2.562 177 S HA 0.126 4.601 4.470 0.009 0.000 0.281 177 S C 0.610 175.255 174.600 0.075 0.000 1.333 177 S CA -0.779 57.464 58.200 0.072 0.000 1.052 177 S CB 0.935 64.151 63.200 0.025 0.000 0.884 177 S HN 0.368 nan 8.310 nan 0.000 0.506 178 R N 0.820 121.365 120.500 0.076 0.000 2.423 178 R HA 0.258 4.604 4.340 0.009 0.000 0.248 178 R C 0.588 176.919 176.300 0.050 0.000 1.019 178 R CA 0.019 56.176 56.100 0.094 0.000 1.119 178 R CB -0.314 30.043 30.300 0.095 0.000 1.176 178 R HN 0.485 nan 8.270 nan 0.000 0.526 179 R N 0.089 120.607 120.500 0.030 0.000 2.427 179 R HA 0.236 4.581 4.340 0.009 0.000 0.262 179 R C -0.198 176.103 176.300 0.002 0.000 0.943 179 R CA 0.057 56.156 56.100 -0.001 0.000 1.081 179 R CB 0.375 30.662 30.300 -0.022 0.000 1.166 179 R HN 0.137 nan 8.270 nan 0.000 0.534 180 L N 1.600 122.850 121.223 0.044 0.000 2.480 180 L HA 0.276 4.621 4.340 0.009 0.000 0.243 180 L C -0.415 176.475 176.870 0.033 0.000 1.315 180 L CA 0.084 54.977 54.840 0.087 0.000 1.231 180 L CB -0.041 42.127 42.059 0.181 0.000 1.444 180 L HN 0.010 nan 8.230 nan 0.000 0.409 181 I N 1.064 121.593 120.570 -0.067 0.000 2.404 181 I HA 0.364 4.539 4.170 0.009 0.000 0.293 181 I C -0.123 175.816 176.117 -0.297 0.000 0.992 181 I CA -0.510 60.675 61.300 -0.192 0.000 1.149 181 I CB 2.212 40.118 38.000 -0.156 0.000 1.315 181 I HN -0.082 nan 8.210 nan 0.000 0.446 182 V N 4.991 124.558 119.914 -0.579 0.000 2.459 182 V HA 0.430 4.555 4.120 0.009 0.000 0.295 182 V C 0.088 175.843 176.094 -0.564 0.000 1.029 182 V CA -0.414 61.489 62.300 -0.661 0.000 0.874 182 V CB 1.988 33.168 31.823 -1.071 0.000 0.985 182 V HN 0.848 nan 8.190 nan 0.000 0.438 183 S N 3.372 118.902 115.700 -0.282 0.000 2.513 183 S HA 0.759 5.234 4.470 0.009 0.000 0.299 183 S C 0.284 175.024 174.600 0.235 0.000 1.087 183 S CA 0.133 58.306 58.200 -0.045 0.000 1.012 183 S CB 1.986 65.138 63.200 -0.080 0.000 1.044 183 S HN 1.045 nan 8.310 nan 0.000 0.485 184 A N 4.117 127.232 122.820 0.491 0.000 2.535 184 A HA 0.313 4.638 4.320 0.009 0.000 0.273 184 A C -0.148 177.805 177.584 0.614 0.000 1.267 184 A CA -0.557 51.876 52.037 0.660 0.000 0.940 184 A CB 0.014 19.461 19.000 0.745 0.000 1.101 184 A HN 0.818 nan 8.150 nan 0.000 0.521 185 W N 1.771 123.335 121.300 0.440 0.000 2.282 185 W HA 0.358 5.023 4.660 0.009 0.000 0.322 185 W C -1.107 175.657 176.519 0.410 0.000 1.011 185 W CA -0.752 56.785 57.345 0.320 0.000 1.392 185 W CB 0.703 30.296 29.460 0.222 0.000 1.215 185 W HN 0.206 nan 8.180 nan 0.000 0.394 186 N N 7.285 125.898 118.700 -0.146 0.000 2.527 186 N HA 0.208 4.954 4.740 0.009 0.000 0.236 186 N C -1.775 173.576 175.510 -0.265 0.000 0.999 186 N CA -1.936 51.022 53.050 -0.154 0.000 0.935 186 N CB 1.744 39.861 38.487 -0.616 0.000 1.132 186 N HN 0.110 nan 8.380 nan 0.000 0.511 187 P HA -0.173 nan 4.420 nan 0.000 0.216 187 P C 0.969 178.245 177.300 -0.040 0.000 1.153 187 P CA 1.123 64.249 63.100 0.044 0.000 0.858 187 P CB 0.362 32.169 31.700 0.179 0.000 0.789 188 E N -0.660 119.510 120.200 -0.049 0.000 2.219 188 E HA -0.228 4.127 4.350 0.009 0.000 0.198 188 E C 0.840 177.358 176.600 -0.136 0.000 0.998 188 E CA 1.496 57.850 56.400 -0.077 0.000 0.818 188 E CB -0.248 29.408 29.700 -0.073 0.000 0.741 188 E HN 0.189 nan 8.360 nan 0.000 0.477 189 D N -0.818 119.449 120.400 -0.222 0.000 2.470 189 D HA -0.041 4.605 4.640 0.009 0.000 0.238 189 D C 2.041 178.166 176.300 -0.291 0.000 1.054 189 D CA 1.041 54.883 54.000 -0.262 0.000 0.896 189 D CB 0.142 40.735 40.800 -0.345 0.000 1.118 189 D HN 0.240 nan 8.370 nan 0.000 0.497 190 V N 0.029 119.701 119.914 -0.402 0.000 2.469 190 V HA -0.106 4.020 4.120 0.009 0.000 0.251 190 V C -0.653 175.332 176.094 -0.181 0.000 1.064 190 V CA 1.177 63.216 62.300 -0.436 0.000 1.066 190 V CB -2.187 29.131 31.823 -0.842 0.000 0.667 190 V HN 0.029 nan 8.190 nan 0.000 0.461 191 P HA -0.046 nan 4.420 nan 0.000 0.215 191 P C 0.940 178.212 177.300 -0.046 0.000 1.153 191 P CA 2.217 65.294 63.100 -0.038 0.000 0.853 191 P CB -0.267 31.422 31.700 -0.018 0.000 0.788 192 T N -2.428 112.083 114.554 -0.071 0.000 3.150 192 T HA 0.637 4.993 4.350 0.009 0.000 0.383 192 T C -0.558 174.091 174.700 -0.084 0.000 1.313 192 T CA -0.609 61.456 62.100 -0.058 0.000 1.235 192 T CB -0.541 68.302 68.868 -0.042 0.000 1.088 192 T HN -0.036 nan 8.240 nan 0.000 0.556 193 M N 2.882 122.429 119.600 -0.088 0.000 2.365 193 M HA 0.651 5.137 4.480 0.009 0.000 0.288 193 M C 0.374 176.631 176.300 -0.072 0.000 1.152 193 M CA -0.758 54.477 55.300 -0.108 0.000 0.948 193 M CB 1.444 33.931 32.600 -0.189 0.000 1.729 193 M HN 0.342 nan 8.290 nan 0.000 0.487 194 A N 3.501 126.298 122.820 -0.039 0.000 1.849 194 A HA 0.014 4.340 4.320 0.009 0.000 0.217 194 A C 0.600 178.161 177.584 -0.038 0.000 1.202 194 A CA 1.499 53.545 52.037 0.015 0.000 0.629 194 A CB -0.278 18.778 19.000 0.093 0.000 0.834 194 A HN 0.730 nan 8.150 nan 0.000 0.447 195 L N 0.538 121.682 121.223 -0.132 0.000 2.294 195 L HA 0.470 4.815 4.340 0.009 0.000 0.283 195 L C -2.676 174.113 176.870 -0.136 0.000 1.015 195 L CA -2.302 52.453 54.840 -0.142 0.000 0.831 195 L CB 1.505 43.414 42.059 -0.250 0.000 1.217 195 L HN -0.045 nan 8.230 nan 0.000 0.420 196 P HA 0.092 nan 4.420 nan 0.000 0.262 196 P C -2.505 174.815 177.300 0.034 0.000 1.182 196 P CA -0.589 62.413 63.100 -0.164 0.000 0.761 196 P CB -0.130 31.545 31.700 -0.042 0.000 0.795 197 P HA 0.009 nan 4.420 nan 0.000 0.267 197 P C 0.388 177.923 177.300 0.392 0.000 1.205 197 P CA 0.163 63.389 63.100 0.210 0.000 0.765 197 P CB 0.293 32.135 31.700 0.236 0.000 0.828 198 C N 1.429 120.870 119.300 0.235 0.000 2.457 198 C HA -0.077 4.389 4.460 0.009 0.000 0.278 198 C C 1.049 176.033 174.990 -0.010 0.000 1.309 198 C CA 0.700 59.741 59.018 0.039 0.000 1.735 198 C CB -1.711 25.914 27.740 -0.192 0.000 1.992 198 C HN 0.652 nan 8.230 nan 0.000 0.493 199 H N 0.553 119.889 119.070 0.443 0.000 2.821 199 H HA 0.177 4.738 4.556 0.009 0.000 0.262 199 H C 1.108 176.712 175.328 0.459 0.000 1.402 199 H CA -0.159 56.064 56.048 0.290 0.000 1.293 199 H CB 0.346 30.180 29.762 0.120 0.000 1.533 199 H HN 0.238 nan 8.280 nan 0.000 0.528 200 T N 1.876 116.698 114.554 0.446 0.000 3.043 200 T HA 0.058 4.413 4.350 0.009 0.000 0.263 200 T C 0.550 175.507 174.700 0.427 0.000 1.094 200 T CA 0.274 62.671 62.100 0.496 0.000 1.127 200 T CB 0.437 69.524 68.868 0.366 0.000 0.905 200 T HN 0.357 nan 8.240 nan 0.000 0.490 201 L N 0.288 121.721 121.223 0.350 0.000 2.671 201 L HA 0.608 4.953 4.340 0.009 0.000 0.259 201 L C -2.059 174.933 176.870 0.203 0.000 1.021 201 L CA -1.362 53.588 54.840 0.182 0.000 0.871 201 L CB 1.809 43.926 42.059 0.097 0.000 1.472 201 L HN 0.313 nan 8.230 nan 0.000 0.410 202 Y N 0.125 120.396 120.300 -0.047 0.000 2.670 202 Y HA 0.698 5.254 4.550 0.009 0.000 0.334 202 Y C -1.424 174.327 175.900 -0.249 0.000 1.185 202 Y CA -0.848 57.157 58.100 -0.157 0.000 1.053 202 Y CB 1.210 39.549 38.460 -0.202 0.000 1.298 202 Y HN 0.732 nan 8.280 nan 0.000 0.459 203 Q N 1.126 120.833 119.800 -0.155 0.000 2.379 203 Q HA 0.583 4.928 4.340 0.009 0.000 0.278 203 Q C -2.290 173.592 176.000 -0.198 0.000 1.068 203 Q CA -0.691 54.987 55.803 -0.208 0.000 0.816 203 Q CB 2.419 31.112 28.738 -0.076 0.000 1.387 203 Q HN 0.647 nan 8.270 nan 0.000 0.413 204 F N 1.444 121.472 119.950 0.130 0.000 2.408 204 F HA 0.609 5.141 4.527 0.008 0.000 0.325 204 F C -0.566 175.350 175.800 0.195 0.000 1.082 204 F CA -0.464 57.626 58.000 0.151 0.000 1.032 204 F CB 1.204 40.260 39.000 0.093 0.000 1.259 204 F HN 0.574 nan 8.300 nan 0.000 0.503 205 Y N 0.478 120.931 120.300 0.256 0.000 2.442 205 Y HA 0.637 5.192 4.550 0.009 0.000 0.330 205 Y C -1.958 174.012 175.900 0.118 0.000 1.100 205 Y CA -1.010 57.178 58.100 0.146 0.000 1.034 205 Y CB 1.531 40.056 38.460 0.109 0.000 1.285 205 Y HN 0.328 nan 8.280 nan 0.000 0.440 206 V N 6.503 126.183 119.914 -0.389 0.000 2.483 206 V HA 0.458 4.583 4.120 0.009 0.000 0.297 206 V C -0.949 174.912 176.094 -0.388 0.000 1.027 206 V CA -0.816 61.316 62.300 -0.280 0.000 0.855 206 V CB 1.670 33.347 31.823 -0.243 0.000 0.995 206 V HN 0.834 nan 8.190 nan 0.000 0.424 207 N N 3.455 122.054 118.700 -0.168 0.000 2.397 207 N HA 0.295 5.040 4.740 0.009 0.000 0.291 207 N C -1.162 174.387 175.510 0.065 0.000 1.065 207 N CA -0.470 52.574 53.050 -0.010 0.000 0.884 207 N CB 1.735 40.232 38.487 0.017 0.000 1.551 207 N HN 0.982 nan 8.380 nan 0.000 0.487 208 D N 2.882 123.344 120.400 0.102 0.000 2.890 208 D HA -0.183 4.463 4.640 0.009 0.000 0.226 208 D C 0.861 177.189 176.300 0.046 0.000 1.207 208 D CA 1.627 55.671 54.000 0.074 0.000 0.764 208 D CB -1.531 39.303 40.800 0.057 0.000 0.948 208 D HN 0.992 nan 8.370 nan 0.000 0.404 209 G N -0.120 108.695 108.800 0.025 0.000 2.420 209 G HA2 -0.354 3.612 3.960 0.009 0.000 0.221 209 G HA3 -0.354 3.612 3.960 0.009 0.000 0.221 209 G C 0.339 175.239 174.900 0.000 0.000 1.117 209 G CA 0.342 45.445 45.100 0.005 0.000 0.657 209 G HN 0.786 nan 8.290 nan 0.000 0.512 210 K N 0.200 120.615 120.400 0.025 0.000 2.098 210 K HA 0.802 5.127 4.320 0.009 0.000 0.257 210 K C -0.283 176.340 176.600 0.038 0.000 0.999 210 K CA -0.498 55.811 56.287 0.037 0.000 0.924 210 K CB 2.057 34.598 32.500 0.069 0.000 1.028 210 K HN 0.457 nan 8.250 nan 0.000 0.466 211 L N 0.341 121.592 121.223 0.046 0.000 2.385 211 L HA 0.512 4.857 4.340 0.009 0.000 0.273 211 L C -1.266 175.697 176.870 0.156 0.000 0.990 211 L CA 0.035 54.920 54.840 0.076 0.000 0.821 211 L CB 1.798 43.857 42.059 -0.001 0.000 1.279 211 L HN 0.697 nan 8.230 nan 0.000 0.412 212 S N 5.150 121.012 115.700 0.271 0.000 2.600 212 S HA 0.754 5.230 4.470 0.009 0.000 0.300 212 S C -1.089 173.731 174.600 0.367 0.000 1.087 212 S CA -0.745 57.626 58.200 0.286 0.000 0.965 212 S CB 2.037 65.387 63.200 0.250 0.000 1.089 212 S HN 0.740 nan 8.310 nan 0.000 0.496 213 L N 1.684 123.095 121.223 0.314 0.000 2.408 213 L HA 0.608 4.953 4.340 0.009 0.000 0.268 213 L C -1.116 175.852 176.870 0.164 0.000 0.986 213 L CA -0.435 54.542 54.840 0.228 0.000 0.820 213 L CB 1.968 44.170 42.059 0.238 0.000 1.303 213 L HN 0.831 nan 8.230 nan 0.000 0.411 214 Q N 4.381 124.202 119.800 0.034 0.000 2.312 214 Q HA 0.510 4.855 4.340 0.009 0.000 0.263 214 Q C -1.948 174.037 176.000 -0.026 0.000 0.995 214 Q CA -0.679 55.090 55.803 -0.057 0.000 0.853 214 Q CB 2.196 30.885 28.738 -0.081 0.000 1.300 214 Q HN 0.778 nan 8.270 nan 0.000 0.448 215 L N 4.692 125.841 121.223 -0.124 0.000 2.307 215 L HA 0.415 4.761 4.340 0.009 0.000 0.284 215 L C -1.426 175.401 176.870 -0.072 0.000 1.023 215 L CA -0.889 53.876 54.840 -0.125 0.000 0.810 215 L CB 1.071 42.907 42.059 -0.373 0.000 1.231 215 L HN 0.834 nan 8.230 nan 0.000 0.423 216 Y N 4.609 124.856 120.300 -0.088 0.000 2.454 216 Y HA 0.212 4.767 4.550 0.009 0.000 0.345 216 Y C 0.027 175.912 175.900 -0.026 0.000 0.970 216 Y CA -0.199 57.852 58.100 -0.081 0.000 1.204 216 Y CB 0.856 39.279 38.460 -0.062 0.000 1.122 216 Y HN 0.547 nan 8.280 nan 0.000 0.514 217 Q N 6.530 126.056 119.800 -0.457 0.000 2.340 217 Q HA 0.238 4.583 4.340 0.009 0.000 0.259 217 Q C 0.723 176.521 176.000 -0.338 0.000 0.964 217 Q CA -0.766 54.904 55.803 -0.222 0.000 0.900 217 Q CB 0.880 29.619 28.738 0.000 0.000 1.228 217 Q HN 0.938 nan 8.270 nan 0.000 0.449 218 R N 1.462 121.875 120.500 -0.145 0.000 2.237 218 R HA 0.059 4.405 4.340 0.009 0.000 0.219 218 R C 0.154 176.493 176.300 0.065 0.000 1.080 218 R CA 0.588 56.644 56.100 -0.073 0.000 0.995 218 R CB 0.239 30.567 30.300 0.045 0.000 0.875 218 R HN 0.306 nan 8.270 nan 0.000 0.462 219 S N -0.505 115.275 115.700 0.132 0.000 2.584 219 S HA 0.590 5.065 4.470 0.009 0.000 0.280 219 S C -1.882 172.894 174.600 0.293 0.000 1.162 219 S CA -0.389 57.968 58.200 0.261 0.000 0.951 219 S CB 1.807 65.153 63.200 0.244 0.000 1.108 219 S HN 0.388 nan 8.310 nan 0.000 0.464 220 A N 3.539 126.504 122.820 0.241 0.000 2.446 220 A HA 0.544 4.869 4.320 0.009 0.000 0.282 220 A C -0.955 176.364 177.584 -0.443 0.000 1.102 220 A CA -0.599 51.485 52.037 0.078 0.000 0.737 220 A CB 1.059 20.229 19.000 0.283 0.000 1.212 220 A HN 0.734 nan 8.150 nan 0.000 0.434 221 D N 3.292 123.592 120.400 -0.167 0.000 2.349 221 D HA 0.135 4.780 4.640 0.009 0.000 0.266 221 D C 1.016 177.344 176.300 0.046 0.000 1.293 221 D CA -0.025 53.938 54.000 -0.062 0.000 0.926 221 D CB 0.303 41.329 40.800 0.377 0.000 1.090 221 D HN 0.484 nan 8.370 nan 0.000 0.502 222 I N 3.370 123.913 120.570 -0.044 0.000 2.252 222 I HA -0.215 3.960 4.170 0.009 0.000 0.245 222 I C 1.834 178.125 176.117 0.289 0.000 1.102 222 I CA 0.520 61.841 61.300 0.035 0.000 1.385 222 I CB -0.218 37.689 38.000 -0.155 0.000 1.064 222 I HN 0.363 nan 8.210 nan 0.000 0.414 223 F N 1.048 121.118 119.950 0.199 0.000 2.074 223 F HA -0.169 4.363 4.527 0.008 0.000 0.293 223 F C 2.183 178.069 175.800 0.143 0.000 1.116 223 F CA 1.597 59.709 58.000 0.186 0.000 1.212 223 F CB -0.121 38.910 39.000 0.051 0.000 0.998 223 F HN -0.159 nan 8.300 nan 0.000 0.471 224 L N -0.227 121.076 121.223 0.133 0.000 2.049 224 L HA 0.088 4.433 4.340 0.009 0.000 0.203 224 L C 2.703 179.580 176.870 0.012 0.000 1.074 224 L CA 1.966 56.797 54.840 -0.015 0.000 0.749 224 L CB -2.193 39.902 42.059 0.060 0.000 0.907 224 L HN 0.294 nan 8.230 nan 0.000 0.439 225 G N -1.425 107.456 108.800 0.136 0.000 2.408 225 G HA2 -0.081 3.884 3.960 0.009 0.000 0.215 225 G HA3 -0.081 3.884 3.960 0.009 0.000 0.215 225 G C 1.682 176.765 174.900 0.304 0.000 1.156 225 G CA 0.761 45.971 45.100 0.183 0.000 0.793 225 G HN 0.222 nan 8.290 nan 0.000 0.535 226 V N 1.722 121.833 119.914 0.329 0.000 2.379 226 V HA -0.043 4.082 4.120 0.009 0.000 0.245 226 V C 0.267 176.575 176.094 0.358 0.000 1.044 226 V CA 1.737 64.299 62.300 0.437 0.000 1.036 226 V CB -0.631 31.462 31.823 0.450 0.000 0.664 226 V HN 0.225 nan 8.190 nan 0.000 0.453 227 P HA -0.181 nan 4.420 nan 0.000 0.215 227 P C 1.582 178.993 177.300 0.184 0.000 1.163 227 P CA 1.764 64.887 63.100 0.038 0.000 0.894 227 P CB -0.146 31.555 31.700 0.001 0.000 0.791 228 F N -0.224 119.758 119.950 0.052 0.000 2.069 228 F HA -0.170 4.362 4.527 0.009 0.000 0.298 228 F C 2.173 178.047 175.800 0.123 0.000 1.113 228 F CA 1.461 59.514 58.000 0.089 0.000 1.214 228 F CB -1.857 37.213 39.000 0.118 0.000 0.978 228 F HN -0.021 nan 8.300 nan 0.000 0.474 229 N N 0.331 119.292 118.700 0.435 0.000 2.094 229 N HA -0.219 4.527 4.740 0.009 0.000 0.191 229 N C 1.904 177.558 175.510 0.240 0.000 1.023 229 N CA 1.509 54.777 53.050 0.363 0.000 0.857 229 N CB -0.356 38.435 38.487 0.506 0.000 1.013 229 N HN 0.217 nan 8.380 nan 0.000 0.426 230 I N 1.123 121.849 120.570 0.261 0.000 2.202 230 I HA -0.230 3.946 4.170 0.009 0.000 0.242 230 I C 2.544 178.513 176.117 -0.247 0.000 1.091 230 I CA 0.820 62.177 61.300 0.096 0.000 1.368 230 I CB -0.323 37.713 38.000 0.060 0.000 1.058 230 I HN 0.151 nan 8.210 nan 0.000 0.410 231 A N 0.396 123.132 122.820 -0.140 0.000 1.877 231 A HA -0.199 4.126 4.320 0.009 0.000 0.216 231 A C 2.487 180.045 177.584 -0.043 0.000 1.186 231 A CA 2.249 54.209 52.037 -0.128 0.000 0.620 231 A CB -0.847 18.184 19.000 0.051 0.000 0.822 231 A HN 0.425 nan 8.150 nan 0.000 0.443 232 S N -1.166 114.520 115.700 -0.023 0.000 2.383 232 S HA -0.185 4.290 4.470 0.009 0.000 0.229 232 S C 1.766 176.188 174.600 -0.297 0.000 1.030 232 S CA 1.714 59.857 58.200 -0.095 0.000 1.002 232 S CB -0.590 62.582 63.200 -0.046 0.000 0.829 232 S HN 0.676 nan 8.310 nan 0.000 0.467 233 Y N 1.208 121.272 120.300 -0.392 0.000 2.448 233 Y HA 0.261 4.816 4.550 0.009 0.000 0.289 233 Y C 2.579 177.981 175.900 -0.830 0.000 1.114 233 Y CA 0.325 58.059 58.100 -0.611 0.000 1.235 233 Y CB -0.427 37.636 38.460 -0.663 0.000 1.045 233 Y HN 0.271 nan 8.280 nan 0.000 0.554 234 A N -0.278 122.032 122.820 -0.850 0.000 1.930 234 A HA -0.144 4.181 4.320 0.009 0.000 0.217 234 A C 2.066 179.664 177.584 0.024 0.000 1.175 234 A CA 1.227 52.925 52.037 -0.565 0.000 0.627 234 A CB -0.872 17.664 19.000 -0.773 0.000 0.815 234 A HN 0.393 nan 8.150 nan 0.000 0.443 235 L N -0.560 120.764 121.223 0.168 0.000 2.012 235 L HA -0.150 4.196 4.340 0.009 0.000 0.210 235 L C 2.266 179.195 176.870 0.099 0.000 1.073 235 L CA 2.052 57.073 54.840 0.302 0.000 0.748 235 L CB -0.737 41.449 42.059 0.212 0.000 0.891 235 L HN 0.369 nan 8.230 nan 0.000 0.431 236 L N -0.907 120.280 121.223 -0.061 0.000 2.043 236 L HA -0.239 4.106 4.340 0.009 0.000 0.212 236 L C 2.341 179.227 176.870 0.027 0.000 1.075 236 L CA 2.583 57.376 54.840 -0.078 0.000 0.752 236 L CB -1.234 40.669 42.059 -0.262 0.000 0.891 236 L HN 0.403 nan 8.230 nan 0.000 0.432 237 T N -1.441 113.153 114.554 0.066 0.000 2.652 237 T HA -0.220 4.136 4.350 0.009 0.000 0.267 237 T C 1.814 176.541 174.700 0.044 0.000 1.039 237 T CA 1.624 63.798 62.100 0.123 0.000 1.153 237 T CB -0.560 68.363 68.868 0.093 0.000 0.863 237 T HN 0.468 nan 8.240 nan 0.000 0.428 238 H N 1.060 120.170 119.070 0.066 0.000 2.290 238 H HA -0.010 4.551 4.556 0.008 0.000 0.298 238 H C 2.441 177.770 175.328 0.002 0.000 1.087 238 H CA 1.403 57.489 56.048 0.063 0.000 1.291 238 H CB -0.566 29.254 29.762 0.096 0.000 1.369 238 H HN 0.273 nan 8.280 nan 0.000 0.492 239 L N -0.125 121.141 121.223 0.071 0.000 2.013 239 L HA -0.190 4.155 4.340 0.009 0.000 0.212 239 L C 2.789 179.585 176.870 -0.124 0.000 1.073 239 L CA 0.981 55.756 54.840 -0.108 0.000 0.753 239 L CB -0.490 41.435 42.059 -0.223 0.000 0.890 239 L HN 0.065 nan 8.230 nan 0.000 0.432 240 V N -0.211 119.608 119.914 -0.158 0.000 2.379 240 V HA -0.220 3.906 4.120 0.009 0.000 0.245 240 V C 2.757 178.725 176.094 -0.210 0.000 1.044 240 V CA 1.521 63.653 62.300 -0.280 0.000 1.036 240 V CB -0.759 30.749 31.823 -0.526 0.000 0.664 240 V HN 0.468 nan 8.190 nan 0.000 0.453 241 A N -0.283 122.464 122.820 -0.121 0.000 1.927 241 A HA -0.374 3.951 4.320 0.009 0.000 0.220 241 A C 2.094 179.663 177.584 -0.025 0.000 1.185 241 A CA 2.817 54.814 52.037 -0.066 0.000 0.639 241 A CB -0.862 18.125 19.000 -0.022 0.000 0.820 241 A HN 0.779 nan 8.150 nan 0.000 0.451 242 H N -0.371 118.656 119.070 -0.071 0.000 2.307 242 H HA -0.055 4.506 4.556 0.009 0.000 0.303 242 H C 1.962 177.250 175.328 -0.066 0.000 1.073 242 H CA 1.840 57.877 56.048 -0.018 0.000 1.338 242 H CB -0.167 29.613 29.762 0.031 0.000 1.389 242 H HN 0.587 nan 8.280 nan 0.000 0.503 243 E N -0.820 119.325 120.200 -0.092 0.000 2.472 243 E HA -0.065 4.290 4.350 0.009 0.000 0.200 243 E C 0.866 177.327 176.600 -0.232 0.000 1.046 243 E CA 1.181 57.478 56.400 -0.172 0.000 0.871 243 E CB -0.397 29.165 29.700 -0.231 0.000 0.806 243 E HN 0.492 nan 8.360 nan 0.000 0.533 244 C N -0.915 118.246 119.300 -0.232 0.000 3.392 244 C HA 0.535 5.001 4.460 0.009 0.000 0.301 244 C C 1.566 176.422 174.990 -0.223 0.000 1.354 244 C CA 0.036 58.919 59.018 -0.224 0.000 1.732 244 C CB -0.225 27.384 27.740 -0.218 0.000 2.269 244 C HN 0.683 nan 8.230 nan 0.000 0.673 245 G N 1.430 110.082 108.800 -0.247 0.000 2.162 245 G HA2 -0.238 3.727 3.960 0.009 0.000 0.260 245 G HA3 -0.238 3.727 3.960 0.009 0.000 0.260 245 G C -0.024 174.794 174.900 -0.137 0.000 0.976 245 G CA 0.233 45.195 45.100 -0.229 0.000 0.655 245 G HN 0.512 nan 8.290 nan 0.000 0.533 246 L N -0.076 121.077 121.223 -0.117 0.000 2.421 246 L HA 0.666 5.011 4.340 0.009 0.000 0.263 246 L C 0.917 177.767 176.870 -0.033 0.000 1.122 246 L CA -0.929 53.865 54.840 -0.078 0.000 0.804 246 L CB 0.758 42.763 42.059 -0.090 0.000 1.150 246 L HN 0.183 nan 8.230 nan 0.000 0.457 247 E N 0.346 120.540 120.200 -0.011 0.000 2.371 247 E HA 0.251 4.606 4.350 0.009 0.000 0.257 247 E C -0.981 175.622 176.600 0.005 0.000 1.134 247 E CA -0.300 56.109 56.400 0.016 0.000 0.919 247 E CB 1.449 31.166 29.700 0.028 0.000 1.025 247 E HN 0.239 nan 8.360 nan 0.000 0.438 248 V N 2.171 122.083 119.914 -0.005 0.000 2.644 248 V HA 0.650 4.775 4.120 0.009 0.000 0.295 248 V C 0.586 176.683 176.094 0.004 0.000 1.053 248 V CA 0.819 63.084 62.300 -0.057 0.000 0.987 248 V CB 1.243 32.915 31.823 -0.252 0.000 1.006 248 V HN 0.792 nan 8.190 nan 0.000 0.472 249 G N 4.196 113.018 108.800 0.036 0.000 2.665 249 G HA2 0.367 4.332 3.960 0.009 0.000 0.204 249 G HA3 0.367 4.332 3.960 0.009 0.000 0.204 249 G C -0.186 174.774 174.900 0.100 0.000 1.883 249 G CA -0.159 44.988 45.100 0.079 0.000 0.734 249 G HN 0.597 nan 8.290 nan 0.000 0.811 250 E N -0.586 119.693 120.200 0.132 0.000 2.221 250 E HA 0.523 4.879 4.350 0.009 0.000 0.268 250 E C -1.828 174.917 176.600 0.242 0.000 0.933 250 E CA -0.755 55.740 56.400 0.158 0.000 0.809 250 E CB 2.764 32.523 29.700 0.099 0.000 1.190 250 E HN 0.157 nan 8.360 nan 0.000 0.406 251 F N 2.535 122.553 119.950 0.113 0.000 2.444 251 F HA 0.506 5.038 4.527 0.008 0.000 0.342 251 F C -1.279 174.615 175.800 0.156 0.000 1.121 251 F CA -0.952 57.118 58.000 0.117 0.000 0.997 251 F CB 0.542 39.609 39.000 0.112 0.000 1.130 251 F HN 0.274 nan 8.300 nan 0.000 0.454 252 I N 6.037 126.337 120.570 -0.450 0.000 2.406 252 I HA 0.264 4.439 4.170 0.009 0.000 0.290 252 I C -0.885 174.771 176.117 -0.768 0.000 0.999 252 I CA -0.507 60.503 61.300 -0.482 0.000 1.124 252 I CB 1.668 39.525 38.000 -0.239 0.000 1.289 252 I HN 0.622 nan 8.210 nan 0.000 0.441 253 H N 4.680 123.323 119.070 -0.712 0.000 2.541 253 H HA 0.478 5.039 4.556 0.009 0.000 0.316 253 H C -0.998 174.044 175.328 -0.475 0.000 1.043 253 H CA -0.447 55.212 56.048 -0.649 0.000 1.232 253 H CB 0.967 30.521 29.762 -0.347 0.000 1.406 253 H HN 0.528 nan 8.280 nan 0.000 0.469 254 T N 5.839 120.199 114.554 -0.325 0.000 2.807 254 T HA 0.283 4.638 4.350 0.009 0.000 0.279 254 T C -0.898 173.447 174.700 -0.591 0.000 0.993 254 T CA -0.455 61.470 62.100 -0.291 0.000 0.970 254 T CB 0.530 69.344 68.868 -0.090 0.000 0.950 254 T HN 0.292 nan 8.240 nan 0.000 0.441 255 F N 0.833 120.667 119.950 -0.193 0.000 2.480 255 F HA 0.611 5.143 4.527 0.008 0.000 0.329 255 F C 1.240 176.810 175.800 -0.384 0.000 1.091 255 F CA -0.694 57.142 58.000 -0.274 0.000 0.972 255 F CB 1.605 40.508 39.000 -0.162 0.000 1.150 255 F HN 0.706 nan 8.300 nan 0.000 0.467 256 G N 0.253 108.904 108.800 -0.248 0.000 2.620 256 G HA2 -0.068 3.897 3.960 0.009 0.000 0.200 256 G HA3 -0.068 3.897 3.960 0.009 0.000 0.200 256 G C -0.471 174.501 174.900 0.120 0.000 1.710 256 G CA 0.079 45.065 45.100 -0.190 0.000 0.919 256 G HN 0.521 nan 8.290 nan 0.000 0.455 257 D N 1.586 122.175 120.400 0.315 0.000 2.374 257 D HA 0.470 5.115 4.640 0.009 0.000 0.240 257 D C -0.144 176.316 176.300 0.268 0.000 1.229 257 D CA -0.255 53.935 54.000 0.317 0.000 0.895 257 D CB 0.544 41.490 40.800 0.244 0.000 1.046 257 D HN 0.306 nan 8.370 nan 0.000 0.498 258 A N 5.677 128.559 122.820 0.102 0.000 2.280 258 A HA 0.425 4.751 4.320 0.009 0.000 0.320 258 A C -0.334 177.175 177.584 -0.125 0.000 1.366 258 A CA -0.731 51.204 52.037 -0.171 0.000 0.938 258 A CB 0.240 18.920 19.000 -0.534 0.000 1.157 258 A HN 0.685 nan 8.150 nan 0.000 0.536 259 H N 1.649 120.627 119.070 -0.154 0.000 2.622 259 H HA 0.632 5.193 4.556 0.009 0.000 0.363 259 H C -1.751 173.487 175.328 -0.151 0.000 1.151 259 H CA -1.486 54.456 56.048 -0.177 0.000 1.184 259 H CB 1.119 30.711 29.762 -0.284 0.000 1.643 259 H HN 0.312 nan 8.280 nan 0.000 0.531 260 L N 3.398 124.603 121.223 -0.030 0.000 2.272 260 L HA 0.220 4.565 4.340 0.009 0.000 0.289 260 L C -0.467 176.420 176.870 0.028 0.000 1.032 260 L CA -0.730 54.132 54.840 0.037 0.000 0.810 260 L CB -0.297 41.785 42.059 0.039 0.000 1.205 260 L HN 0.574 nan 8.230 nan 0.000 0.422 261 Y N 2.580 122.936 120.300 0.094 0.000 2.652 261 Y HA -0.033 4.522 4.550 0.009 0.000 0.344 261 Y C 1.655 177.543 175.900 -0.021 0.000 1.254 261 Y CA 0.136 58.210 58.100 -0.044 0.000 1.480 261 Y CB 0.504 38.741 38.460 -0.372 0.000 1.345 261 Y HN 0.443 nan 8.280 nan 0.000 0.617 262 V N 0.924 120.974 119.914 0.227 0.000 2.759 262 V HA -0.275 3.850 4.120 0.009 0.000 0.256 262 V C 1.230 177.381 176.094 0.095 0.000 1.080 262 V CA 1.946 64.364 62.300 0.196 0.000 1.101 262 V CB -0.904 31.099 31.823 0.300 0.000 0.698 262 V HN 0.780 nan 8.190 nan 0.000 0.477 263 N N 0.605 119.330 118.700 0.041 0.000 2.149 263 N HA -0.193 4.552 4.740 0.009 0.000 0.188 263 N C 1.595 177.165 175.510 0.100 0.000 1.019 263 N CA 1.694 54.761 53.050 0.028 0.000 0.857 263 N CB -0.456 38.014 38.487 -0.030 0.000 0.997 263 N HN 0.660 nan 8.380 nan 0.000 0.426 264 H N -0.008 119.078 119.070 0.026 0.000 2.533 264 H HA 0.176 4.737 4.556 0.009 0.000 0.271 264 H C 1.381 176.570 175.328 -0.232 0.000 1.000 264 H CA -0.515 55.448 56.048 -0.141 0.000 1.149 264 H CB 0.370 30.102 29.762 -0.050 0.000 1.375 264 H HN 0.134 nan 8.280 nan 0.000 0.582 265 L N 0.940 122.144 121.223 -0.031 0.000 2.012 265 L HA -0.209 4.136 4.340 0.009 0.000 0.210 265 L C 1.550 178.344 176.870 -0.128 0.000 1.073 265 L CA 1.725 56.504 54.840 -0.102 0.000 0.748 265 L CB -0.453 41.541 42.059 -0.110 0.000 0.891 265 L HN 0.455 nan 8.230 nan 0.000 0.431 266 D N -0.696 119.637 120.400 -0.111 0.000 2.103 266 D HA -0.166 4.479 4.640 0.009 0.000 0.199 266 D C 2.183 178.396 176.300 -0.146 0.000 0.978 266 D CA 0.832 54.771 54.000 -0.101 0.000 0.829 266 D CB -0.080 40.682 40.800 -0.064 0.000 0.981 266 D HN 0.279 nan 8.370 nan 0.000 0.464 267 Q N 0.486 120.131 119.800 -0.257 0.000 2.077 267 Q HA -0.141 4.205 4.340 0.009 0.000 0.206 267 Q C 2.187 177.958 176.000 -0.381 0.000 0.989 267 Q CA 0.760 56.315 55.803 -0.415 0.000 0.853 267 Q CB -0.171 28.019 28.738 -0.914 0.000 0.907 267 Q HN 0.235 nan 8.270 nan 0.000 0.418 268 I N 0.588 120.905 120.570 -0.421 0.000 2.179 268 I HA -0.256 3.920 4.170 0.009 0.000 0.242 268 I C 1.697 177.803 176.117 -0.018 0.000 1.088 268 I CA 1.568 62.803 61.300 -0.108 0.000 1.357 268 I CB -0.574 37.386 38.000 -0.067 0.000 1.051 268 I HN 0.237 nan 8.210 nan 0.000 0.409 269 K N 0.179 120.542 120.400 -0.063 0.000 2.057 269 K HA -0.241 4.085 4.320 0.009 0.000 0.207 269 K C 1.873 178.465 176.600 -0.013 0.000 1.049 269 K CA 1.405 57.669 56.287 -0.038 0.000 0.931 269 K CB -0.373 32.096 32.500 -0.051 0.000 0.714 269 K HN 0.469 nan 8.250 nan 0.000 0.440 270 E N 1.513 121.707 120.200 -0.011 0.000 2.038 270 E HA -0.275 4.080 4.350 0.009 0.000 0.195 270 E C 2.236 178.855 176.600 0.031 0.000 1.000 270 E CA 1.483 57.892 56.400 0.014 0.000 0.803 270 E CB -0.015 29.701 29.700 0.026 0.000 0.750 270 E HN 0.318 nan 8.360 nan 0.000 0.448 271 Q N -0.188 119.658 119.800 0.078 0.000 2.096 271 Q HA -0.181 4.164 4.340 0.009 0.000 0.204 271 Q C 2.034 178.052 176.000 0.030 0.000 0.982 271 Q CA 1.282 57.143 55.803 0.097 0.000 0.850 271 Q CB -0.079 28.819 28.738 0.265 0.000 0.901 271 Q HN 0.312 nan 8.270 nan 0.000 0.422 272 L N 0.952 122.200 121.223 0.041 0.000 2.450 272 L HA -0.106 4.240 4.340 0.009 0.000 0.224 272 L C 2.338 179.202 176.870 -0.010 0.000 1.149 272 L CA 1.873 56.723 54.840 0.017 0.000 0.816 272 L CB -0.969 41.095 42.059 0.008 0.000 0.932 272 L HN 0.435 nan 8.230 nan 0.000 0.449 273 S N -1.069 114.619 115.700 -0.020 0.000 2.439 273 S HA 0.006 4.482 4.470 0.009 0.000 0.224 273 S C 1.021 175.588 174.600 -0.055 0.000 1.029 273 S CA -0.444 57.744 58.200 -0.021 0.000 0.946 273 S CB -0.164 63.036 63.200 -0.001 0.000 0.797 273 S HN 0.389 nan 8.310 nan 0.000 0.504 274 R N 2.371 122.784 120.500 -0.145 0.000 2.504 274 R HA 0.146 4.491 4.340 0.009 0.000 0.291 274 R C -0.597 175.533 176.300 -0.283 0.000 0.974 274 R CA 0.393 56.257 56.100 -0.394 0.000 1.077 274 R CB -0.533 29.257 30.300 -0.850 0.000 0.926 274 R HN 0.125 nan 8.270 nan 0.000 0.407 275 T N 6.503 120.965 114.554 -0.154 0.000 2.727 275 T HA 0.164 4.520 4.350 0.009 0.000 0.295 275 T C -1.802 172.937 174.700 0.065 0.000 0.915 275 T CA -1.221 60.889 62.100 0.017 0.000 1.066 275 T CB 0.567 69.501 68.868 0.110 0.000 0.891 275 T HN 0.446 nan 8.240 nan 0.000 0.516 276 P HA 0.190 nan 4.420 nan 0.000 0.272 276 P C -0.189 177.209 177.300 0.163 0.000 1.223 276 P CA -0.443 62.722 63.100 0.107 0.000 0.784 276 P CB 0.916 32.672 31.700 0.094 0.000 0.923 277 R N 1.885 122.501 120.500 0.193 0.000 2.668 277 R HA 0.485 4.830 4.340 0.009 0.000 0.279 277 R C -2.072 174.301 176.300 0.121 0.000 0.976 277 R CA -2.126 54.064 56.100 0.151 0.000 0.978 277 R CB 0.108 30.491 30.300 0.139 0.000 1.133 277 R HN 0.418 nan 8.270 nan 0.000 0.484 278 P HA -0.033 nan 4.420 nan 0.000 0.266 278 P C -0.895 176.462 177.300 0.096 0.000 1.193 278 P CA 0.058 63.209 63.100 0.085 0.000 0.770 278 P CB 0.525 32.263 31.700 0.064 0.000 0.836 279 A N 4.485 127.362 122.820 0.095 0.000 2.304 279 A HA 0.647 4.972 4.320 0.009 0.000 0.301 279 A C -2.028 175.606 177.584 0.085 0.000 1.132 279 A CA -1.564 50.535 52.037 0.103 0.000 0.819 279 A CB -0.427 18.633 19.000 0.099 0.000 1.094 279 A HN 0.440 nan 8.150 nan 0.000 0.492 280 P HA 0.365 nan 4.420 nan 0.000 0.275 280 P C -0.310 176.991 177.300 0.002 0.000 1.266 280 P CA -0.006 63.105 63.100 0.019 0.000 0.793 280 P CB 0.577 32.251 31.700 -0.043 0.000 1.074 281 T N 0.272 114.791 114.554 -0.058 0.000 2.932 281 T HA 0.543 4.898 4.350 0.009 0.000 0.289 281 T C -0.560 174.021 174.700 -0.199 0.000 1.039 281 T CA -0.371 61.693 62.100 -0.059 0.000 1.024 281 T CB 1.010 69.860 68.868 -0.030 0.000 1.090 281 T HN 0.249 nan 8.240 nan 0.000 0.496 282 L N 2.512 123.586 121.223 -0.247 0.000 2.341 282 L HA 0.524 4.869 4.340 0.009 0.000 0.278 282 L C -0.631 176.083 176.870 -0.261 0.000 1.005 282 L CA -0.372 54.215 54.840 -0.421 0.000 0.818 282 L CB 1.651 43.274 42.059 -0.728 0.000 1.259 282 L HN 0.500 nan 8.230 nan 0.000 0.418 283 Q N 5.384 125.060 119.800 -0.207 0.000 2.381 283 Q HA 0.324 4.669 4.340 0.009 0.000 0.263 283 Q C -1.894 174.036 176.000 -0.117 0.000 1.030 283 Q CA -0.714 55.018 55.803 -0.118 0.000 0.772 283 Q CB 1.495 30.185 28.738 -0.079 0.000 1.232 283 Q HN 0.532 nan 8.270 nan 0.000 0.476 284 L N 3.713 124.870 121.223 -0.110 0.000 2.334 284 L HA 0.327 4.672 4.340 0.009 0.000 0.277 284 L C 0.727 177.544 176.870 -0.087 0.000 1.075 284 L CA -0.142 54.614 54.840 -0.140 0.000 0.804 284 L CB 1.135 42.988 42.059 -0.343 0.000 1.174 284 L HN 0.697 nan 8.230 nan 0.000 0.438 285 N N 5.444 124.078 118.700 -0.110 0.000 2.440 285 N HA 0.026 4.772 4.740 0.009 0.000 0.265 285 N C -1.869 173.686 175.510 0.075 0.000 1.239 285 N CA -0.804 52.201 53.050 -0.076 0.000 0.909 285 N CB 1.203 39.571 38.487 -0.200 0.000 1.066 285 N HN 0.358 nan 8.380 nan 0.000 0.474 286 P HA 0.054 nan 4.420 nan 0.000 0.245 286 P C -0.395 176.944 177.300 0.066 0.000 1.212 286 P CA 0.688 63.906 63.100 0.196 0.000 0.774 286 P CB 0.336 32.109 31.700 0.123 0.000 0.999 287 D N -1.094 119.273 120.400 -0.055 0.000 2.469 287 D HA 0.092 4.737 4.640 0.009 0.000 0.213 287 D C 0.456 176.566 176.300 -0.317 0.000 1.135 287 D CA 0.078 53.982 54.000 -0.161 0.000 0.834 287 D CB 1.147 41.899 40.800 -0.080 0.000 1.009 287 D HN 0.207 nan 8.370 nan 0.000 0.507 288 K N 0.357 120.594 120.400 -0.272 0.000 2.207 288 K HA 0.271 4.596 4.320 0.009 0.000 0.255 288 K C 0.251 176.830 176.600 -0.034 0.000 0.941 288 K CA -0.475 55.704 56.287 -0.179 0.000 0.825 288 K CB 1.661 34.094 32.500 -0.113 0.000 1.119 288 K HN -0.153 nan 8.250 nan 0.000 0.430 289 H N 0.383 119.630 119.070 0.295 0.000 2.735 289 H HA 0.023 4.584 4.556 0.009 0.000 0.250 289 H C -0.365 175.017 175.328 0.091 0.000 0.948 289 H CA -0.039 56.099 56.048 0.151 0.000 1.137 289 H CB 0.352 30.077 29.762 -0.061 0.000 1.440 289 H HN 0.609 nan 8.280 nan 0.000 0.444 290 D N 2.506 123.030 120.400 0.208 0.000 2.441 290 D HA 0.015 4.660 4.640 0.009 0.000 0.243 290 D C 1.534 177.930 176.300 0.159 0.000 1.257 290 D CA -0.204 53.856 54.000 0.101 0.000 1.027 290 D CB -0.059 40.823 40.800 0.137 0.000 1.084 290 D HN 0.309 nan 8.370 nan 0.000 0.514 291 I N -0.115 120.333 120.570 -0.203 0.000 2.567 291 I HA -0.110 4.065 4.170 0.009 0.000 0.257 291 I C 1.172 177.219 176.117 -0.116 0.000 1.184 291 I CA 1.072 62.062 61.300 -0.515 0.000 1.451 291 I CB -0.415 37.104 38.000 -0.802 0.000 1.089 291 I HN 0.085 nan 8.210 nan 0.000 0.441 292 F N 1.014 121.016 119.950 0.087 0.000 2.641 292 F HA 0.008 4.541 4.527 0.009 0.000 0.298 292 F C 1.583 177.518 175.800 0.225 0.000 1.146 292 F CA 0.713 58.809 58.000 0.160 0.000 1.464 292 F CB -0.789 38.276 39.000 0.109 0.000 1.101 292 F HN 0.236 nan 8.300 nan 0.000 0.585 293 D N -1.466 119.172 120.400 0.395 0.000 2.501 293 D HA 0.065 4.710 4.640 0.009 0.000 0.224 293 D C -0.130 176.440 176.300 0.450 0.000 1.202 293 D CA -0.047 54.160 54.000 0.346 0.000 0.829 293 D CB -0.033 40.913 40.800 0.244 0.000 1.023 293 D HN -0.189 nan 8.370 nan 0.000 0.499 294 F N 1.698 121.753 119.950 0.175 0.000 2.471 294 F HA 0.231 4.763 4.527 0.009 0.000 0.353 294 F C 1.162 177.053 175.800 0.153 0.000 1.113 294 F CA -0.339 57.728 58.000 0.113 0.000 1.262 294 F CB 0.638 39.665 39.000 0.044 0.000 1.146 294 F HN -0.098 nan 8.300 nan 0.000 0.578 295 D N 2.958 123.425 120.400 0.112 0.000 2.497 295 D HA 0.211 4.857 4.640 0.009 0.000 0.243 295 D C 1.232 177.549 176.300 0.030 0.000 1.039 295 D CA -0.484 53.587 54.000 0.118 0.000 1.052 295 D CB 1.175 42.029 40.800 0.089 0.000 1.344 295 D HN 0.227 nan 8.370 nan 0.000 0.553 296 M N 0.653 120.273 119.600 0.033 0.000 2.144 296 M HA -0.165 4.321 4.480 0.009 0.000 0.260 296 M C 1.692 177.967 176.300 -0.042 0.000 1.067 296 M CA 1.606 56.897 55.300 -0.016 0.000 1.095 296 M CB -0.880 31.724 32.600 0.005 0.000 1.365 296 M HN 0.366 nan 8.290 nan 0.000 0.406 297 K N -0.489 119.880 120.400 -0.053 0.000 2.504 297 K HA -0.060 4.266 4.320 0.009 0.000 0.195 297 K C 0.587 177.101 176.600 -0.143 0.000 1.036 297 K CA 0.944 57.184 56.287 -0.078 0.000 0.984 297 K CB -0.628 31.833 32.500 -0.065 0.000 0.788 297 K HN 0.286 nan 8.250 nan 0.000 0.488 298 D N 0.786 121.055 120.400 -0.219 0.000 2.349 298 D HA 0.152 4.797 4.640 0.009 0.000 0.215 298 D C 0.046 176.221 176.300 -0.209 0.000 1.016 298 D CA 0.308 54.057 54.000 -0.419 0.000 0.870 298 D CB 0.306 40.464 40.800 -1.069 0.000 0.917 298 D HN 0.280 nan 8.370 nan 0.000 0.524 299 I N 1.104 121.630 120.570 -0.074 0.000 2.478 299 I HA 0.233 4.409 4.170 0.009 0.000 0.287 299 I C -0.330 175.780 176.117 -0.013 0.000 1.042 299 I CA -0.704 60.587 61.300 -0.015 0.000 1.067 299 I CB 1.949 39.958 38.000 0.015 0.000 1.233 299 I HN -0.452 nan 8.210 nan 0.000 0.431 300 K N 6.141 126.518 120.400 -0.037 0.000 2.422 300 K HA 0.583 4.908 4.320 0.009 0.000 0.251 300 K C -1.435 175.088 176.600 -0.127 0.000 0.933 300 K CA -1.002 55.261 56.287 -0.039 0.000 0.798 300 K CB 3.146 35.612 32.500 -0.057 0.000 1.238 300 K HN 0.348 nan 8.250 nan 0.000 0.428 301 L N 3.673 124.802 121.223 -0.157 0.000 2.283 301 L HA 0.301 4.646 4.340 0.009 0.000 0.281 301 L C -0.669 176.082 176.870 -0.199 0.000 1.033 301 L CA -0.448 54.179 54.840 -0.354 0.000 0.848 301 L CB 0.424 42.089 42.059 -0.657 0.000 1.226 301 L HN 0.493 nan 8.230 nan 0.000 0.429 302 L N 5.640 126.764 121.223 -0.165 0.000 2.455 302 L HA 0.153 4.499 4.340 0.009 0.000 0.272 302 L C 0.500 177.331 176.870 -0.065 0.000 1.174 302 L CA -0.253 54.534 54.840 -0.087 0.000 0.869 302 L CB -0.011 42.008 42.059 -0.067 0.000 1.130 302 L HN 0.781 nan 8.230 nan 0.000 0.474 303 N N 1.180 119.867 118.700 -0.022 0.000 2.783 303 N HA -0.255 4.490 4.740 0.009 0.000 0.247 303 N C -0.914 174.636 175.510 0.067 0.000 1.089 303 N CA 0.483 53.539 53.050 0.010 0.000 0.690 303 N CB -1.543 36.947 38.487 0.005 0.000 0.991 303 N HN 0.516 nan 8.380 nan 0.000 0.552 304 Y N 1.403 121.648 120.300 -0.091 0.000 2.336 304 Y HA 0.432 4.987 4.550 0.008 0.000 0.335 304 Y C -0.021 175.851 175.900 -0.048 0.000 1.046 304 Y CA -1.375 56.678 58.100 -0.078 0.000 1.198 304 Y CB 0.862 39.250 38.460 -0.120 0.000 1.182 304 Y HN 0.163 nan 8.280 nan 0.000 0.502 305 D N 8.731 129.010 120.400 -0.202 0.000 2.513 305 D HA 0.335 4.980 4.640 0.009 0.000 0.295 305 D C -3.047 173.049 176.300 -0.340 0.000 1.202 305 D CA -2.071 51.776 54.000 -0.254 0.000 0.849 305 D CB 0.767 41.508 40.800 -0.099 0.000 1.116 305 D HN 0.256 nan 8.370 nan 0.000 0.502 306 P HA 0.243 nan 4.420 nan 0.000 0.278 306 P C -0.483 176.735 177.300 -0.138 0.000 1.258 306 P CA -0.407 62.454 63.100 -0.399 0.000 0.811 306 P CB 0.737 32.029 31.700 -0.679 0.000 1.063 307 Y N 0.536 120.778 120.300 -0.097 0.000 2.299 307 Y HA 0.231 4.786 4.550 0.008 0.000 0.335 307 Y C -1.325 174.555 175.900 -0.033 0.000 1.287 307 Y CA -1.721 56.353 58.100 -0.042 0.000 1.424 307 Y CB -0.961 37.502 38.460 0.006 0.000 1.326 307 Y HN 0.307 nan 8.280 nan 0.000 0.567 308 P HA 0.061 nan 4.420 nan 0.000 0.268 308 P C -0.906 176.466 177.300 0.121 0.000 1.208 308 P CA -0.261 62.898 63.100 0.099 0.000 0.777 308 P CB 0.350 32.101 31.700 0.085 0.000 0.875 309 A N 2.861 125.740 122.820 0.097 0.000 2.520 309 A HA 0.227 4.552 4.320 0.009 0.000 0.235 309 A C 0.319 177.983 177.584 0.133 0.000 1.065 309 A CA 0.121 52.223 52.037 0.107 0.000 0.764 309 A CB -0.673 18.387 19.000 0.100 0.000 1.002 309 A HN 0.477 nan 8.150 nan 0.000 0.502 310 I N 1.910 122.582 120.570 0.170 0.000 2.389 310 I HA 0.241 4.416 4.170 0.009 0.000 0.288 310 I C -0.185 176.078 176.117 0.243 0.000 0.999 310 I CA -0.945 60.497 61.300 0.236 0.000 1.129 310 I CB 1.847 40.081 38.000 0.390 0.000 1.288 310 I HN 0.753 nan 8.210 nan 0.000 0.444 311 K N 5.741 126.245 120.400 0.173 0.000 2.401 311 K HA 0.636 4.961 4.320 0.009 0.000 0.278 311 K C -0.617 176.082 176.600 0.164 0.000 1.018 311 K CA -0.170 56.205 56.287 0.148 0.000 0.981 311 K CB 0.821 33.384 32.500 0.105 0.000 0.933 311 K HN 0.605 nan 8.250 nan 0.000 0.477 312 A N 3.574 126.487 122.820 0.155 0.000 2.429 312 A HA 0.427 4.753 4.320 0.009 0.000 0.289 312 A C -2.655 175.027 177.584 0.164 0.000 1.043 312 A CA -1.426 50.702 52.037 0.151 0.000 0.722 312 A CB 1.033 20.146 19.000 0.189 0.000 1.243 312 A HN 0.726 nan 8.150 nan 0.000 0.415 313 P HA 0.184 nan 4.420 nan 0.000 0.268 313 P C 0.683 178.104 177.300 0.203 0.000 1.485 313 P CA 0.321 63.517 63.100 0.160 0.000 1.102 313 P CB 0.524 32.291 31.700 0.111 0.000 1.501 314 V N 0.000 119.990 119.914 0.127 0.000 2.409 314 V HA 0.000 4.125 4.120 0.009 0.000 0.244 314 V CA 0.000 62.346 62.300 0.076 0.000 1.235 314 V CB 0.000 31.836 31.823 0.022 0.000 1.184 314 V HN 0.000 nan 8.190 nan 0.000 0.556