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 3c0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PXXXXTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXYHE 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 KAP 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 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 L N 2.077 123.384 121.223 0.139 0.000 2.191 2 L HA -0.086 4.255 4.340 0.002 0.000 0.212 2 L C 1.899 178.965 176.870 0.328 0.000 1.103 2 L CA 2.518 57.483 54.840 0.208 0.000 0.769 2 L CB -0.334 41.833 42.059 0.180 0.000 0.908 2 L HN 0.841 nan 8.230 nan 0.000 0.438 3 E N -2.036 118.318 120.200 0.256 0.000 2.476 3 E HA -0.151 4.201 4.350 0.002 0.000 0.199 3 E C 1.828 178.610 176.600 0.304 0.000 1.021 3 E CA -0.009 56.576 56.400 0.308 0.000 0.907 3 E CB 0.052 29.860 29.700 0.181 0.000 0.974 3 E HN 0.408 nan 8.360 nan 0.000 0.489 4 Q N 1.575 121.496 119.800 0.202 0.000 2.096 4 Q HA -0.131 4.210 4.340 0.002 0.000 0.208 4 Q C -0.908 175.163 176.000 0.119 0.000 0.993 4 Q CA 2.547 58.429 55.803 0.132 0.000 0.862 4 Q CB -1.140 27.645 28.738 0.077 0.000 0.915 4 Q HN 0.348 nan 8.270 nan 0.000 0.416 5 P HA -0.187 nan 4.420 nan 0.000 0.216 5 P C 0.723 178.116 177.300 0.156 0.000 1.150 5 P CA 1.301 64.429 63.100 0.048 0.000 0.843 5 P CB -0.300 31.266 31.700 -0.223 0.000 0.787 6 Y N 0.418 120.836 120.300 0.198 0.000 2.181 6 Y HA -0.177 4.374 4.550 0.002 0.000 0.288 6 Y C 2.000 177.936 175.900 0.060 0.000 1.146 6 Y CA 1.500 59.698 58.100 0.165 0.000 1.164 6 Y CB -1.058 37.522 38.460 0.200 0.000 0.982 6 Y HN -0.190 nan 8.280 nan 0.000 0.515 7 L N -0.367 120.850 121.223 -0.011 0.000 2.056 7 L HA -0.187 4.155 4.340 0.002 0.000 0.207 7 L C 2.136 178.910 176.870 -0.159 0.000 1.078 7 L CA 1.341 56.113 54.840 -0.113 0.000 0.749 7 L CB -0.721 41.358 42.059 0.033 0.000 0.901 7 L HN 0.114 nan 8.230 nan 0.000 0.433 8 D N 0.471 120.818 120.400 -0.087 0.000 2.133 8 D HA -0.228 4.413 4.640 0.002 0.000 0.195 8 D C 2.107 178.300 176.300 -0.179 0.000 0.997 8 D CA 1.425 55.373 54.000 -0.087 0.000 0.840 8 D CB -0.181 40.612 40.800 -0.011 0.000 0.947 8 D HN 0.242 nan 8.370 nan 0.000 0.452 9 L N 0.109 121.159 121.223 -0.289 0.000 2.131 9 L HA 0.075 4.416 4.340 0.002 0.000 0.206 9 L C 2.068 178.661 176.870 -0.461 0.000 1.087 9 L CA 1.459 55.981 54.840 -0.529 0.000 0.767 9 L CB -0.303 41.385 42.059 -0.619 0.000 0.917 9 L HN -0.045 nan 8.230 nan 0.000 0.441 10 A N -0.301 122.236 122.820 -0.471 0.000 1.872 10 A HA -0.181 4.140 4.320 0.002 0.000 0.214 10 A C 2.410 179.840 177.584 -0.256 0.000 1.187 10 A CA 1.639 53.445 52.037 -0.386 0.000 0.614 10 A CB -0.657 18.068 19.000 -0.457 0.000 0.826 10 A HN 0.437 nan 8.150 nan 0.000 0.442 11 K N 0.125 120.394 120.400 -0.219 0.000 2.034 11 K HA -0.266 4.056 4.320 0.002 0.000 0.214 11 K C 2.165 178.671 176.600 -0.158 0.000 1.051 11 K CA 2.196 58.387 56.287 -0.159 0.000 0.931 11 K CB -0.268 32.159 32.500 -0.121 0.000 0.715 11 K HN 0.466 nan 8.250 nan 0.000 0.446 12 K N 0.438 120.735 120.400 -0.173 0.000 2.147 12 K HA -0.086 4.235 4.320 0.002 0.000 0.205 12 K C 1.872 178.380 176.600 -0.152 0.000 1.049 12 K CA 1.065 57.264 56.287 -0.148 0.000 0.936 12 K CB 0.142 32.553 32.500 -0.149 0.000 0.722 12 K HN 0.035 nan 8.250 nan 0.000 0.446 13 V N 1.288 121.092 119.914 -0.185 0.000 2.719 13 V HA -0.175 3.947 4.120 0.002 0.000 0.252 13 V C 2.090 178.100 176.094 -0.140 0.000 1.065 13 V CA 0.888 63.108 62.300 -0.135 0.000 1.086 13 V CB -0.138 31.602 31.823 -0.137 0.000 0.700 13 V HN 0.256 nan 8.190 nan 0.000 0.467 14 L N -0.087 121.026 121.223 -0.184 0.000 2.023 14 L HA -0.093 4.248 4.340 0.002 0.000 0.205 14 L C 2.127 178.864 176.870 -0.222 0.000 1.073 14 L CA 1.992 56.691 54.840 -0.235 0.000 0.745 14 L CB -0.464 41.479 42.059 -0.193 0.000 0.900 14 L HN 0.313 nan 8.230 nan 0.000 0.435 15 D N -0.415 119.892 120.400 -0.156 0.000 2.092 15 D HA -0.137 4.504 4.640 0.002 0.000 0.203 15 D C 1.527 177.761 176.300 -0.109 0.000 0.978 15 D CA 1.472 55.399 54.000 -0.121 0.000 0.861 15 D CB -0.438 40.307 40.800 -0.092 0.000 1.005 15 D HN 0.461 nan 8.370 nan 0.000 0.450 16 E N 1.250 121.386 120.200 -0.107 0.000 2.370 16 E HA 0.225 4.577 4.350 0.002 0.000 0.194 16 E C 0.744 177.210 176.600 -0.224 0.000 1.057 16 E CA -0.298 56.020 56.400 -0.136 0.000 1.011 16 E CB -0.189 29.450 29.700 -0.101 0.000 1.132 16 E HN 0.042 nan 8.360 nan 0.000 0.450 17 G N 0.712 109.438 108.800 -0.124 0.000 2.569 17 G HA2 0.168 4.129 3.960 0.002 0.000 0.249 17 G HA3 0.168 4.129 3.960 0.002 0.000 0.249 17 G C -0.956 173.882 174.900 -0.104 0.000 1.216 17 G CA -0.420 44.650 45.100 -0.050 0.000 0.845 17 G HN 0.297 nan 8.290 nan 0.000 0.568 18 H N -0.698 118.473 119.070 0.169 0.000 2.458 18 H HA 0.343 4.900 4.556 0.002 0.000 0.330 18 H C -0.520 174.789 175.328 -0.031 0.000 1.111 18 H CA -0.462 55.647 56.048 0.102 0.000 1.245 18 H CB 1.679 31.468 29.762 0.046 0.000 1.456 18 H HN 0.428 nan 8.280 nan 0.000 0.488 19 F N 3.549 123.390 119.950 -0.182 0.000 2.429 19 F HA 0.253 4.781 4.527 0.002 0.000 0.348 19 F C -0.149 175.530 175.800 -0.201 0.000 1.109 19 F CA -0.180 57.560 58.000 -0.434 0.000 1.232 19 F CB 0.297 39.012 39.000 -0.475 0.000 1.157 19 F HN 0.519 nan 8.300 nan 0.000 0.564 20 K N 6.362 126.099 120.400 -1.106 0.000 2.557 20 K HA 0.484 4.806 4.320 0.002 0.000 0.257 20 K C -3.312 172.717 176.600 -0.951 0.000 0.933 20 K CA -1.869 53.954 56.287 -0.772 0.000 0.820 20 K CB 1.993 34.272 32.500 -0.369 0.000 1.330 20 K HN 0.223 nan 8.250 nan 0.000 0.432 27 G N 1.429 110.282 108.800 0.089 0.000 2.509 27 G HA2 0.767 4.729 3.960 0.002 0.000 0.269 27 G HA3 0.767 4.729 3.960 0.002 0.000 0.269 27 G C 0.169 174.994 174.900 -0.125 0.000 1.416 27 G CA -0.061 44.969 45.100 -0.116 0.000 1.052 27 G HN 1.561 nan 8.290 nan 0.000 0.542 28 T N -3.881 110.407 114.554 -0.443 0.000 2.888 28 T HA 0.621 4.972 4.350 0.002 0.000 0.288 28 T C -1.566 172.917 174.700 -0.363 0.000 1.063 28 T CA -0.737 61.169 62.100 -0.323 0.000 1.010 28 T CB 1.843 70.442 68.868 -0.449 0.000 1.214 28 T HN 0.346 nan 8.240 nan 0.000 0.533 29 Y N 1.057 121.313 120.300 -0.074 0.000 2.326 29 Y HA 0.597 5.149 4.550 0.003 0.000 0.331 29 Y C 0.471 176.364 175.900 -0.013 0.000 0.962 29 Y CA -0.372 57.727 58.100 -0.002 0.000 1.167 29 Y CB 1.978 40.456 38.460 0.030 0.000 1.148 29 Y HN 1.077 nan 8.280 nan 0.000 0.463 30 S N 3.580 119.354 115.700 0.123 0.000 2.627 30 S HA 0.859 5.330 4.470 0.002 0.000 0.283 30 S C -1.346 173.345 174.600 0.152 0.000 1.127 30 S CA -0.728 57.540 58.200 0.114 0.000 0.863 30 S CB 2.044 65.297 63.200 0.089 0.000 1.121 30 S HN 0.550 nan 8.310 nan 0.000 0.479 31 I N 1.465 122.112 120.570 0.128 0.000 2.619 31 I HA 0.521 4.692 4.170 0.002 0.000 0.292 31 I C -1.753 174.503 176.117 0.232 0.000 1.100 31 I CA -0.741 60.661 61.300 0.170 0.000 1.043 31 I CB 2.171 40.203 38.000 0.053 0.000 1.239 31 I HN 0.757 nan 8.210 nan 0.000 0.420 32 F N 5.279 125.287 119.950 0.096 0.000 2.411 32 F HA 0.655 5.184 4.527 0.003 0.000 0.352 32 F C 0.805 176.671 175.800 0.109 0.000 1.123 32 F CA -0.222 57.834 58.000 0.093 0.000 1.044 32 F CB 1.320 40.364 39.000 0.073 0.000 1.135 32 F HN 0.628 nan 8.300 nan 0.000 0.461 33 G N 3.210 111.773 108.800 -0.396 0.000 2.179 33 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 33 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 33 G C 0.319 175.173 174.900 -0.076 0.000 0.990 33 G CA -0.140 44.756 45.100 -0.341 0.000 0.646 33 G HN 0.841 nan 8.290 nan 0.000 0.517 34 H N 1.324 120.375 119.070 -0.033 0.000 2.897 34 H HA 0.333 4.891 4.556 0.002 0.000 0.347 34 H C 0.080 175.464 175.328 0.093 0.000 1.068 34 H CA 0.917 56.983 56.048 0.030 0.000 1.426 34 H CB 0.582 30.353 29.762 0.015 0.000 1.410 34 H HN 0.382 nan 8.280 nan 0.000 0.597 35 Q N 3.660 123.327 119.800 -0.223 0.000 2.345 35 Q HA 0.404 4.745 4.340 0.002 0.000 0.268 35 Q C -0.665 175.258 176.000 -0.128 0.000 1.054 35 Q CA -0.870 54.837 55.803 -0.160 0.000 0.835 35 Q CB 2.353 30.945 28.738 -0.243 0.000 1.339 35 Q HN 0.579 nan 8.270 nan 0.000 0.447 36 M N 2.250 121.768 119.600 -0.136 0.000 2.393 36 M HA 0.542 5.023 4.480 0.002 0.000 0.316 36 M C -0.813 175.142 176.300 -0.575 0.000 1.087 36 M CA -0.542 54.583 55.300 -0.291 0.000 0.937 36 M CB 2.275 34.798 32.600 -0.128 0.000 1.668 36 M HN 0.295 nan 8.290 nan 0.000 0.438 37 R N 1.941 122.021 120.500 -0.700 0.000 2.711 37 R HA 0.798 5.140 4.340 0.002 0.000 0.284 37 R C -1.626 174.211 176.300 -0.771 0.000 0.968 37 R CA -0.559 55.180 56.100 -0.601 0.000 0.924 37 R CB 1.806 31.916 30.300 -0.317 0.000 1.162 37 R HN 0.505 nan 8.270 nan 0.000 0.465 38 F N 0.429 120.363 119.950 -0.026 0.000 2.745 38 F HA 0.132 4.660 4.527 0.002 0.000 0.343 38 F C -0.300 175.534 175.800 0.057 0.000 1.196 38 F CA -1.119 56.910 58.000 0.048 0.000 1.021 38 F CB 1.516 40.594 39.000 0.129 0.000 1.297 38 F HN 0.374 nan 8.300 nan 0.000 0.486 39 D N 4.151 124.661 120.400 0.183 0.000 2.346 39 D HA 0.111 4.752 4.640 0.002 0.000 0.267 39 D C 0.799 177.190 176.300 0.152 0.000 1.320 39 D CA 0.384 54.464 54.000 0.134 0.000 0.951 39 D CB 0.821 41.675 40.800 0.090 0.000 1.079 39 D HN 0.619 nan 8.370 nan 0.000 0.509 40 L N 2.820 124.125 121.223 0.136 0.000 2.599 40 L HA -0.036 4.305 4.340 0.002 0.000 0.230 40 L C 2.147 179.110 176.870 0.155 0.000 1.141 40 L CA 0.223 55.145 54.840 0.136 0.000 0.877 40 L CB -0.254 41.822 42.059 0.027 0.000 1.009 40 L HN 0.328 nan 8.230 nan 0.000 0.447 41 S N -1.060 114.712 115.700 0.121 0.000 2.562 41 S HA 0.008 4.480 4.470 0.002 0.000 0.221 41 S C 1.572 176.241 174.600 0.116 0.000 0.975 41 S CA 0.101 58.373 58.200 0.120 0.000 0.918 41 S CB 0.014 63.269 63.200 0.091 0.000 0.772 41 S HN 0.345 nan 8.310 nan 0.000 0.531 42 K N 1.091 121.562 120.400 0.118 0.000 2.374 42 K HA 0.384 4.705 4.320 0.002 0.000 0.196 42 K C 0.848 177.518 176.600 0.117 0.000 1.023 42 K CA 0.449 56.799 56.287 0.106 0.000 1.103 42 K CB 0.696 33.254 32.500 0.096 0.000 0.848 42 K HN 0.545 nan 8.250 nan 0.000 0.528 43 G N 1.070 109.958 108.800 0.147 0.000 2.340 43 G HA2 -0.030 3.931 3.960 0.002 0.000 0.282 43 G HA3 -0.030 3.931 3.960 0.002 0.000 0.282 43 G C -2.067 172.962 174.900 0.216 0.000 1.312 43 G CA -1.032 44.161 45.100 0.156 0.000 0.942 43 G HN 0.034 nan 8.290 nan 0.000 0.495 44 F N 1.627 121.587 119.950 0.018 0.000 2.436 44 F HA 0.691 5.219 4.527 0.002 0.000 0.340 44 F C -1.789 173.967 175.800 -0.073 0.000 1.113 44 F CA -2.557 55.424 58.000 -0.033 0.000 1.022 44 F CB 2.604 41.496 39.000 -0.181 0.000 1.128 44 F HN 0.141 nan 8.300 nan 0.000 0.466 45 P HA 0.094 nan 4.420 nan 0.000 0.254 45 P C -0.255 176.711 177.300 -0.556 0.000 1.631 45 P CA 0.325 63.055 63.100 -0.616 0.000 0.861 45 P CB -0.193 31.019 31.700 -0.814 0.000 1.663 46 L N 0.672 121.677 121.223 -0.363 0.000 2.410 46 L HA 0.120 4.461 4.340 0.002 0.000 0.273 46 L C 0.680 177.514 176.870 -0.060 0.000 1.152 46 L CA -0.431 54.279 54.840 -0.216 0.000 0.855 46 L CB 0.418 42.245 42.059 -0.387 0.000 1.129 46 L HN -0.001 nan 8.230 nan 0.000 0.463 47 L N 3.919 125.105 121.223 -0.061 0.000 2.559 47 L HA -0.037 4.304 4.340 0.002 0.000 0.274 47 L C 1.603 178.606 176.870 0.222 0.000 1.205 47 L CA 0.040 54.897 54.840 0.029 0.000 0.907 47 L CB 0.626 42.636 42.059 -0.082 0.000 1.153 47 L HN 0.742 nan 8.230 nan 0.000 0.490 48 T N -3.361 111.309 114.554 0.193 0.000 3.054 48 T HA -0.098 4.253 4.350 0.002 0.000 0.259 48 T C 1.575 176.378 174.700 0.171 0.000 1.092 48 T CA 0.673 62.875 62.100 0.170 0.000 1.121 48 T CB -0.242 68.720 68.868 0.156 0.000 0.912 48 T HN 0.742 nan 8.240 nan 0.000 0.489 49 T N -1.005 113.595 114.554 0.076 0.000 3.163 49 T HA 0.187 4.538 4.350 0.002 0.000 0.260 49 T C 0.374 175.069 174.700 -0.009 0.000 1.156 49 T CA 0.131 62.173 62.100 -0.096 0.000 1.072 49 T CB -0.336 68.468 68.868 -0.106 0.000 0.937 49 T HN 0.584 nan 8.240 nan 0.000 0.528 50 K N 0.205 120.657 120.400 0.087 0.000 2.572 50 K HA 0.298 4.620 4.320 0.002 0.000 0.263 50 K C -1.535 175.127 176.600 0.104 0.000 0.932 50 K CA -0.789 55.560 56.287 0.103 0.000 0.838 50 K CB 1.687 34.240 32.500 0.088 0.000 1.366 50 K HN -0.055 nan 8.250 nan 0.000 0.425 51 K N 3.019 123.476 120.400 0.095 0.000 2.379 51 K HA 0.201 4.522 4.320 0.002 0.000 0.284 51 K C -1.116 175.530 176.600 0.077 0.000 1.044 51 K CA -0.237 56.122 56.287 0.119 0.000 0.974 51 K CB 0.877 33.423 32.500 0.077 0.000 0.962 51 K HN 0.313 nan 8.250 nan 0.000 0.474 52 V N 7.726 127.714 119.914 0.123 0.000 2.378 52 V HA 0.224 4.346 4.120 0.002 0.000 0.288 52 V C -2.033 173.987 176.094 -0.123 0.000 1.016 52 V CA -1.802 60.409 62.300 -0.149 0.000 0.840 52 V CB 1.479 33.150 31.823 -0.254 0.000 0.994 52 V HN 0.801 nan 8.190 nan 0.000 0.431 53 P HA -0.022 nan 4.420 nan 0.000 0.262 53 P C 0.554 177.825 177.300 -0.049 0.000 1.455 53 P CA 0.088 63.152 63.100 -0.060 0.000 1.217 53 P CB 0.136 31.817 31.700 -0.031 0.000 1.625 54 F N 3.677 123.518 119.950 -0.181 0.000 2.365 54 F HA 0.015 4.543 4.527 0.002 0.000 0.300 54 F C 2.008 177.734 175.800 -0.122 0.000 1.090 54 F CA 1.652 59.537 58.000 -0.192 0.000 1.408 54 F CB -0.362 38.482 39.000 -0.260 0.000 1.060 54 F HN 0.255 nan 8.300 nan 0.000 0.534 55 G N -0.540 108.166 108.800 -0.157 0.000 2.551 55 G HA2 -0.091 3.870 3.960 0.002 0.000 0.216 55 G HA3 -0.091 3.870 3.960 0.002 0.000 0.216 55 G C 1.484 176.279 174.900 -0.176 0.000 1.137 55 G CA 0.352 45.324 45.100 -0.214 0.000 0.798 55 G HN 0.278 nan 8.290 nan 0.000 0.536 56 L N 0.845 122.013 121.223 -0.091 0.000 2.072 56 L HA 0.081 4.422 4.340 0.002 0.000 0.205 56 L C 2.629 179.475 176.870 -0.040 0.000 1.079 56 L CA 0.746 55.572 54.840 -0.023 0.000 0.752 56 L CB -0.524 41.594 42.059 0.098 0.000 0.906 56 L HN 0.060 nan 8.230 nan 0.000 0.436 57 I N -0.375 120.143 120.570 -0.085 0.000 2.076 57 I HA -0.288 3.883 4.170 0.002 0.000 0.237 57 I C 2.442 178.418 176.117 -0.235 0.000 1.059 57 I CA 1.170 62.420 61.300 -0.084 0.000 1.317 57 I CB -1.277 36.682 38.000 -0.068 0.000 1.037 57 I HN 0.260 nan 8.210 nan 0.000 0.398 58 K N 0.640 120.745 120.400 -0.491 0.000 2.097 58 K HA -0.261 4.061 4.320 0.002 0.000 0.214 58 K C 2.189 178.623 176.600 -0.276 0.000 1.052 58 K CA 2.519 58.520 56.287 -0.476 0.000 0.932 58 K CB -0.232 31.892 32.500 -0.627 0.000 0.716 58 K HN 0.560 nan 8.250 nan 0.000 0.455 59 S N -0.091 115.465 115.700 -0.241 0.000 2.406 59 S HA -0.056 4.415 4.470 0.002 0.000 0.224 59 S C 1.813 176.321 174.600 -0.153 0.000 1.030 59 S CA 0.450 58.522 58.200 -0.214 0.000 0.958 59 S CB 0.108 63.139 63.200 -0.281 0.000 0.811 59 S HN 0.284 nan 8.310 nan 0.000 0.489 60 E N 0.435 120.513 120.200 -0.203 0.000 2.427 60 E HA -0.004 4.347 4.350 0.002 0.000 0.196 60 E C 1.687 177.861 176.600 -0.710 0.000 1.028 60 E CA 0.251 56.459 56.400 -0.320 0.000 0.864 60 E CB -0.044 29.573 29.700 -0.137 0.000 0.813 60 E HN 0.434 nan 8.360 nan 0.000 0.514 61 L N 0.568 121.545 121.223 -0.409 0.000 2.068 61 L HA -0.053 4.289 4.340 0.002 0.000 0.204 61 L C 2.113 178.843 176.870 -0.234 0.000 1.076 61 L CA 1.370 56.028 54.840 -0.302 0.000 0.753 61 L CB -0.456 41.535 42.059 -0.112 0.000 0.910 61 L HN 0.138 nan 8.230 nan 0.000 0.439 62 L N -2.353 118.748 121.223 -0.203 0.000 2.156 62 L HA -0.190 4.152 4.340 0.002 0.000 0.208 62 L C 2.313 178.780 176.870 -0.671 0.000 1.095 62 L CA 0.893 55.559 54.840 -0.290 0.000 0.770 62 L CB -0.726 41.271 42.059 -0.104 0.000 0.914 62 L HN 0.434 nan 8.230 nan 0.000 0.439 63 W N 1.146 122.021 121.300 -0.709 0.000 2.315 63 W HA -0.270 4.391 4.660 0.002 0.000 0.323 63 W C 2.356 178.557 176.519 -0.531 0.000 1.233 63 W CA 1.491 58.335 57.345 -0.836 0.000 1.267 63 W CB -0.618 28.523 29.460 -0.532 0.000 1.160 63 W HN 0.034 nan 8.180 nan 0.000 0.474 64 F N -0.249 119.432 119.950 -0.447 0.000 2.154 64 F HA -0.188 4.340 4.527 0.002 0.000 0.301 64 F C 2.202 177.764 175.800 -0.397 0.000 1.087 64 F CA 1.144 58.738 58.000 -0.678 0.000 1.274 64 F CB -1.793 36.663 39.000 -0.908 0.000 1.009 64 F HN -0.105 nan 8.300 nan 0.000 0.485 65 L N -1.102 120.114 121.223 -0.012 0.000 2.509 65 L HA -0.017 4.324 4.340 0.002 0.000 0.222 65 L C 1.859 178.847 176.870 0.196 0.000 1.123 65 L CA 1.062 56.058 54.840 0.260 0.000 0.856 65 L CB -0.842 41.427 42.059 0.350 0.000 0.985 65 L HN 0.062 nan 8.230 nan 0.000 0.456 66 H N -0.678 118.347 119.070 -0.074 0.000 2.548 66 H HA 0.360 4.917 4.556 0.002 0.000 0.265 66 H C 1.708 176.898 175.328 -0.230 0.000 0.969 66 H CA 0.013 55.963 56.048 -0.163 0.000 1.155 66 H CB -0.079 29.526 29.762 -0.262 0.000 1.394 66 H HN 0.230 nan 8.280 nan 0.000 0.570 67 G N 1.104 109.815 108.800 -0.149 0.000 2.143 67 G HA2 -0.271 3.690 3.960 0.002 0.000 0.248 67 G HA3 -0.271 3.690 3.960 0.002 0.000 0.248 67 G C -0.146 174.570 174.900 -0.308 0.000 0.991 67 G CA 0.399 45.375 45.100 -0.208 0.000 0.689 67 G HN 0.457 nan 8.290 nan 0.000 0.522 68 D N 0.253 120.386 120.400 -0.446 0.000 2.256 68 D HA 0.578 5.219 4.640 0.002 0.000 0.250 68 D C 1.527 177.264 176.300 -0.939 0.000 1.093 68 D CA 0.530 54.224 54.000 -0.510 0.000 0.882 68 D CB 1.007 41.576 40.800 -0.385 0.000 1.185 68 D HN 0.273 nan 8.370 nan 0.000 0.437 69 T N -0.028 114.210 114.554 -0.526 0.000 3.111 69 T HA 0.183 4.535 4.350 0.002 0.000 0.284 69 T C 0.541 175.302 174.700 0.103 0.000 0.983 69 T CA -0.662 61.157 62.100 -0.468 0.000 0.900 69 T CB -0.080 68.587 68.868 -0.335 0.000 1.132 69 T HN 0.222 nan 8.240 nan 0.000 0.531 70 N N 1.680 120.548 118.700 0.280 0.000 2.455 70 N HA 0.241 4.982 4.740 0.002 0.000 0.280 70 N C 0.901 176.690 175.510 0.465 0.000 1.055 70 N CA -0.458 52.788 53.050 0.327 0.000 0.961 70 N CB 0.970 39.569 38.487 0.186 0.000 1.121 70 N HN -0.087 nan 8.380 nan 0.000 0.476 71 I N 3.429 124.168 120.570 0.282 0.000 2.248 71 I HA -0.275 3.896 4.170 0.002 0.000 0.248 71 I C 2.500 178.629 176.117 0.020 0.000 1.107 71 I CA 1.051 62.403 61.300 0.088 0.000 1.373 71 I CB -0.935 37.164 38.000 0.166 0.000 1.055 71 I HN 0.697 nan 8.210 nan 0.000 0.418 72 R N 0.646 121.194 120.500 0.080 0.000 2.159 72 R HA -0.299 4.042 4.340 0.002 0.000 0.252 72 R C 2.488 178.828 176.300 0.066 0.000 1.144 72 R CA 2.352 58.479 56.100 0.045 0.000 0.961 72 R CB -0.862 29.473 30.300 0.059 0.000 0.877 72 R HN 0.287 nan 8.270 nan 0.000 0.444 73 F N 0.377 120.344 119.950 0.028 0.000 2.250 73 F HA -0.190 4.339 4.527 0.002 0.000 0.301 73 F C 1.658 177.465 175.800 0.013 0.000 1.077 73 F CA 1.119 59.172 58.000 0.088 0.000 1.348 73 F CB 0.013 39.146 39.000 0.222 0.000 1.040 73 F HN 0.101 nan 8.300 nan 0.000 0.509 74 L N -0.416 120.726 121.223 -0.135 0.000 2.202 74 L HA -0.025 4.317 4.340 0.002 0.000 0.205 74 L C 2.038 178.752 176.870 -0.260 0.000 1.083 74 L CA 0.928 55.588 54.840 -0.301 0.000 0.790 74 L CB -1.010 40.737 42.059 -0.520 0.000 0.942 74 L HN 0.109 nan 8.230 nan 0.000 0.452 75 L N -0.617 120.444 121.223 -0.271 0.000 2.362 75 L HA -0.137 4.204 4.340 0.002 0.000 0.219 75 L C 1.817 178.572 176.870 -0.190 0.000 1.134 75 L CA 1.166 55.836 54.840 -0.283 0.000 0.807 75 L CB -0.850 41.087 42.059 -0.204 0.000 0.927 75 L HN 0.474 nan 8.230 nan 0.000 0.447 76 Q N -1.656 118.022 119.800 -0.203 0.000 2.365 76 Q HA -0.036 4.305 4.340 0.002 0.000 0.203 76 Q C 0.499 176.217 176.000 -0.470 0.000 0.929 76 Q CA 0.238 55.865 55.803 -0.293 0.000 0.948 76 Q CB 0.272 28.820 28.738 -0.317 0.000 1.043 76 Q HN 0.559 nan 8.270 nan 0.000 0.505 77 H N -1.417 117.494 119.070 -0.265 0.000 3.367 77 H HA 0.294 4.852 4.556 0.002 0.000 0.257 77 H C -0.178 175.061 175.328 -0.149 0.000 1.201 77 H CA -0.283 55.618 56.048 -0.245 0.000 1.102 77 H CB 0.854 30.396 29.762 -0.366 0.000 1.656 77 H HN -0.028 nan 8.280 nan 0.000 0.662 78 R N 0.851 121.335 120.500 -0.025 0.000 3.878 78 R HA -0.161 4.180 4.340 0.002 0.000 0.330 78 R C -0.611 175.758 176.300 0.115 0.000 1.186 78 R CA 0.364 56.504 56.100 0.065 0.000 0.885 78 R CB -1.848 28.488 30.300 0.060 0.000 1.377 78 R HN 0.328 nan 8.270 nan 0.000 0.523 79 N N 0.570 119.260 118.700 -0.017 0.000 2.425 79 N HA 0.111 4.852 4.740 0.002 0.000 0.268 79 N C 0.150 175.576 175.510 -0.141 0.000 0.991 79 N CA -0.031 53.005 53.050 -0.024 0.000 0.931 79 N CB 0.556 38.991 38.487 -0.087 0.000 1.130 79 N HN 0.193 nan 8.380 nan 0.000 0.493 80 H N 4.014 123.071 119.070 -0.022 0.000 2.581 80 H HA 0.235 4.792 4.556 0.002 0.000 0.275 80 H C 1.485 176.803 175.328 -0.018 0.000 1.126 80 H CA -0.210 55.828 56.048 -0.016 0.000 1.097 80 H CB 1.061 30.814 29.762 -0.015 0.000 1.626 80 H HN 0.547 nan 8.280 nan 0.000 0.565 81 I N -0.342 120.254 120.570 0.044 0.000 2.151 81 I HA -0.306 3.865 4.170 0.002 0.000 0.243 81 I C 1.292 177.352 176.117 -0.095 0.000 1.080 81 I CA 1.929 63.204 61.300 -0.042 0.000 1.339 81 I CB 0.012 37.996 38.000 -0.028 0.000 1.039 81 I HN 0.320 nan 8.210 nan 0.000 0.409 82 W N 0.398 121.661 121.300 -0.063 0.000 3.239 82 W HA 0.055 4.716 4.660 0.002 0.000 0.348 82 W C 1.608 178.183 176.519 0.094 0.000 1.183 82 W CA -0.358 57.003 57.345 0.027 0.000 1.819 82 W CB -0.041 29.396 29.460 -0.039 0.000 1.091 82 W HN 0.064 nan 8.180 nan 0.000 0.629 83 D N 0.464 120.990 120.400 0.210 0.000 2.178 83 D HA -0.180 4.462 4.640 0.002 0.000 0.201 83 D C 1.609 177.987 176.300 0.129 0.000 0.980 83 D CA 1.348 55.441 54.000 0.155 0.000 0.842 83 D CB -0.183 40.674 40.800 0.095 0.000 0.948 83 D HN 0.310 nan 8.370 nan 0.000 0.472 84 E N -0.367 119.928 120.200 0.158 0.000 2.038 84 E HA -0.176 4.176 4.350 0.002 0.000 0.195 84 E C 1.753 178.416 176.600 0.104 0.000 1.000 84 E CA 0.970 57.430 56.400 0.100 0.000 0.803 84 E CB -0.210 29.532 29.700 0.071 0.000 0.750 84 E HN 0.399 nan 8.360 nan 0.000 0.448 85 W N 0.406 121.782 121.300 0.127 0.000 2.595 85 W HA 0.077 4.739 4.660 0.003 0.000 0.257 85 W C 2.245 178.853 176.519 0.148 0.000 1.267 85 W CA 0.693 58.125 57.345 0.146 0.000 1.300 85 W CB -0.227 29.359 29.460 0.210 0.000 1.120 85 W HN 0.111 nan 8.180 nan 0.000 0.618 86 A N -0.186 122.840 122.820 0.343 0.000 1.854 86 A HA -0.152 4.170 4.320 0.002 0.000 0.214 86 A C 1.801 179.395 177.584 0.017 0.000 1.192 86 A CA 1.237 53.442 52.037 0.279 0.000 0.611 86 A CB -1.297 17.917 19.000 0.358 0.000 0.832 86 A HN 0.234 nan 8.150 nan 0.000 0.442 87 F N 0.985 120.577 119.950 -0.598 0.000 2.120 87 F HA -0.222 4.307 4.527 0.003 0.000 0.300 87 F C 2.188 177.784 175.800 -0.341 0.000 1.095 87 F CA 2.255 59.746 58.000 -0.848 0.000 1.249 87 F CB -0.347 38.238 39.000 -0.692 0.000 0.995 87 F HN 0.453 nan 8.300 nan 0.000 0.480 88 E N -0.031 120.062 120.200 -0.180 0.000 2.171 88 E HA -0.277 4.074 4.350 0.002 0.000 0.197 88 E C 1.698 178.190 176.600 -0.180 0.000 0.997 88 E CA 1.449 57.709 56.400 -0.233 0.000 0.810 88 E CB -0.119 29.447 29.700 -0.224 0.000 0.738 88 E HN 0.376 nan 8.360 nan 0.000 0.467 89 K N -0.619 119.772 120.400 -0.014 0.000 2.404 89 K HA -0.011 4.310 4.320 0.002 0.000 0.194 89 K C 1.064 177.740 176.600 0.126 0.000 1.023 89 K CA 0.169 56.520 56.287 0.108 0.000 1.094 89 K CB 0.153 32.801 32.500 0.248 0.000 0.841 89 K HN 0.396 nan 8.250 nan 0.000 0.523 90 W N -0.069 121.036 121.300 -0.325 0.000 2.865 90 W HA 0.034 4.697 4.660 0.005 0.000 0.300 90 W C 0.838 176.951 176.519 -0.677 0.000 1.096 90 W CA 0.215 57.163 57.345 -0.662 0.000 1.524 90 W CB 0.399 29.602 29.460 -0.427 0.000 0.991 90 W HN -0.099 nan 8.180 nan 0.000 0.571 91 V N 0.462 119.755 119.914 -1.036 0.000 2.685 91 V HA 0.142 4.263 4.120 0.002 0.000 0.244 91 V C 1.440 177.138 176.094 -0.659 0.000 1.054 91 V CA 1.274 62.727 62.300 -1.412 0.000 1.076 91 V CB -0.616 30.268 31.823 -1.564 0.000 0.725 91 V HN -0.117 nan 8.190 nan 0.000 0.467 92 K N 1.750 121.905 120.400 -0.409 0.000 2.546 92 K HA 0.322 4.644 4.320 0.002 0.000 0.198 92 K C 0.986 177.502 176.600 -0.140 0.000 1.028 92 K CA 0.192 56.352 56.287 -0.211 0.000 1.150 92 K CB -0.111 32.306 32.500 -0.139 0.000 0.876 92 K HN 0.552 nan 8.250 nan 0.000 0.508 93 S N -0.140 115.443 115.700 -0.195 0.000 2.646 93 S HA 0.026 4.498 4.470 0.002 0.000 0.273 93 S C 0.775 175.340 174.600 -0.058 0.000 1.168 93 S CA -0.489 57.667 58.200 -0.073 0.000 1.013 93 S CB 0.804 63.958 63.200 -0.077 0.000 1.098 93 S HN 0.249 nan 8.310 nan 0.000 0.544 94 D N -0.453 119.956 120.400 0.015 0.000 2.333 94 D HA 0.097 4.738 4.640 0.002 0.000 0.208 94 D C 1.471 177.744 176.300 -0.045 0.000 0.984 94 D CA 0.624 54.627 54.000 0.005 0.000 0.873 94 D CB 0.205 41.038 40.800 0.054 0.000 0.935 94 D HN 0.455 nan 8.370 nan 0.000 0.521 95 E N -0.709 119.448 120.200 -0.071 0.000 2.166 95 E HA -0.093 4.258 4.350 0.002 0.000 0.192 95 E C 0.268 176.533 176.600 -0.559 0.000 0.967 95 E CA -0.098 56.211 56.400 -0.151 0.000 0.840 95 E CB -0.176 29.640 29.700 0.193 0.000 0.795 95 E HN 0.280 nan 8.360 nan 0.000 0.470 96 Y N 2.438 122.251 120.300 -0.812 0.000 2.810 96 Y HA -0.105 4.445 4.550 0.001 0.000 0.332 96 Y C 0.190 175.698 175.900 -0.654 0.000 1.243 96 Y CA 0.568 58.083 58.100 -0.975 0.000 1.537 96 Y CB 0.007 37.903 38.460 -0.940 0.000 1.265 96 Y HN -0.010 nan 8.280 nan 0.000 0.572 119 H N 0.277 119.497 119.070 0.250 0.000 2.437 119 H HA -0.253 4.304 4.556 0.002 0.000 0.296 119 H C 1.660 177.020 175.328 0.054 0.000 1.121 119 H CA 2.183 58.291 56.048 0.100 0.000 1.255 119 H CB 0.365 30.156 29.762 0.048 0.000 1.366 119 H HN 0.311 nan 8.280 nan 0.000 0.512 120 E N 0.311 120.653 120.200 0.237 0.000 2.201 120 E HA -0.049 4.303 4.350 0.002 0.000 0.193 120 E C 1.838 178.540 176.600 0.170 0.000 0.957 120 E CA 0.615 57.115 56.400 0.166 0.000 0.858 120 E CB 0.092 29.863 29.700 0.119 0.000 0.816 120 E HN 0.471 nan 8.360 nan 0.000 0.475 121 E N -0.636 119.690 120.200 0.211 0.000 2.472 121 E HA -0.127 4.225 4.350 0.002 0.000 0.200 121 E C 1.389 178.193 176.600 0.340 0.000 1.046 121 E CA 0.629 57.219 56.400 0.316 0.000 0.871 121 E CB 0.026 29.984 29.700 0.430 0.000 0.806 121 E HN 0.194 nan 8.360 nan 0.000 0.533 122 M N -0.893 118.726 119.600 0.032 0.000 2.514 122 M HA 0.169 4.650 4.480 0.002 0.000 0.258 122 M C 1.596 177.935 176.300 0.065 0.000 1.119 122 M CA 0.803 55.976 55.300 -0.212 0.000 1.111 122 M CB 0.447 32.692 32.600 -0.592 0.000 1.390 122 M HN 0.010 nan 8.290 nan 0.000 0.475 123 A N -0.481 122.411 122.820 0.119 0.000 2.123 123 A HA 0.042 4.363 4.320 0.002 0.000 0.214 123 A C 1.985 179.672 177.584 0.172 0.000 1.152 123 A CA 1.040 53.163 52.037 0.144 0.000 0.728 123 A CB -0.389 18.682 19.000 0.118 0.000 0.814 123 A HN 0.437 nan 8.150 nan 0.000 0.464 124 K N -0.508 120.016 120.400 0.206 0.000 1.980 124 K HA 0.004 4.325 4.320 0.002 0.000 0.208 124 K C 1.428 178.133 176.600 0.176 0.000 1.043 124 K CA 1.385 57.781 56.287 0.182 0.000 0.938 124 K CB -0.703 31.939 32.500 0.237 0.000 0.724 124 K HN 0.264 nan 8.250 nan 0.000 0.438 125 F N 1.854 121.874 119.950 0.116 0.000 2.101 125 F HA -0.379 4.149 4.527 0.002 0.000 0.298 125 F C 1.389 177.283 175.800 0.155 0.000 1.076 125 F CA 2.354 60.434 58.000 0.134 0.000 1.248 125 F CB -0.147 39.004 39.000 0.252 0.000 0.999 125 F HN 0.252 nan 8.300 nan 0.000 0.488 126 D N -0.983 119.604 120.400 0.312 0.000 2.213 126 D HA -0.076 4.565 4.640 0.002 0.000 0.205 126 D C 1.773 178.133 176.300 0.100 0.000 0.961 126 D CA 1.272 55.399 54.000 0.212 0.000 0.853 126 D CB -0.449 40.498 40.800 0.246 0.000 0.967 126 D HN 0.343 nan 8.370 nan 0.000 0.496 127 D N -0.218 120.250 120.400 0.114 0.000 2.183 127 D HA 0.041 4.683 4.640 0.002 0.000 0.205 127 D C 2.016 178.401 176.300 0.142 0.000 0.962 127 D CA 0.421 54.519 54.000 0.163 0.000 0.849 127 D CB 0.329 41.252 40.800 0.204 0.000 0.978 127 D HN -0.072 nan 8.370 nan 0.000 0.488 128 R N 0.025 120.530 120.500 0.007 0.000 2.088 128 R HA -0.123 4.219 4.340 0.002 0.000 0.232 128 R C 2.139 178.492 176.300 0.089 0.000 1.136 128 R CA 1.179 57.204 56.100 -0.125 0.000 0.926 128 R CB -0.587 29.342 30.300 -0.618 0.000 0.837 128 R HN 0.017 nan 8.270 nan 0.000 0.429 129 V N 1.048 121.065 119.914 0.172 0.000 2.282 129 V HA -0.276 3.846 4.120 0.002 0.000 0.249 129 V C 2.249 178.339 176.094 -0.006 0.000 1.057 129 V CA 1.847 64.198 62.300 0.086 0.000 1.032 129 V CB -0.503 31.261 31.823 -0.098 0.000 0.645 129 V HN 0.346 nan 8.190 nan 0.000 0.447 130 L N -0.472 120.698 121.223 -0.089 0.000 2.079 130 L HA -0.205 4.136 4.340 0.002 0.000 0.210 130 L C 2.021 178.648 176.870 -0.404 0.000 1.081 130 L CA 2.269 56.931 54.840 -0.297 0.000 0.752 130 L CB -0.593 41.186 42.059 -0.466 0.000 0.896 130 L HN 0.553 nan 8.230 nan 0.000 0.433 131 H N -3.654 115.427 119.070 0.018 0.000 2.986 131 H HA 0.254 4.812 4.556 0.002 0.000 0.267 131 H C -0.317 175.017 175.328 0.011 0.000 1.072 131 H CA 0.023 56.075 56.048 0.007 0.000 1.202 131 H CB 0.567 30.324 29.762 -0.008 0.000 1.535 131 H HN 0.123 nan 8.280 nan 0.000 0.522 132 D N 0.331 120.798 120.400 0.113 0.000 2.461 132 D HA 0.057 4.699 4.640 0.002 0.000 0.240 132 D C 0.065 176.423 176.300 0.096 0.000 1.094 132 D CA -0.362 53.695 54.000 0.095 0.000 0.868 132 D CB 0.984 41.825 40.800 0.069 0.000 1.062 132 D HN -0.012 nan 8.370 nan 0.000 0.530 133 D N 2.381 122.818 120.400 0.061 0.000 2.133 133 D HA -0.141 4.501 4.640 0.002 0.000 0.195 133 D C 1.769 178.086 176.300 0.027 0.000 0.997 133 D CA 1.730 55.752 54.000 0.037 0.000 0.840 133 D CB 0.217 41.033 40.800 0.027 0.000 0.947 133 D HN 0.532 nan 8.370 nan 0.000 0.452 134 A N -1.207 121.640 122.820 0.045 0.000 2.206 134 A HA 0.009 4.330 4.320 0.002 0.000 0.211 134 A C 1.688 179.311 177.584 0.064 0.000 1.158 134 A CA 0.381 52.439 52.037 0.035 0.000 0.761 134 A CB -0.579 18.447 19.000 0.043 0.000 0.801 134 A HN 0.336 nan 8.150 nan 0.000 0.473 135 F N -0.307 119.594 119.950 -0.081 0.000 2.343 135 F HA 0.285 4.813 4.527 0.002 0.000 0.286 135 F C 2.341 178.055 175.800 -0.143 0.000 1.057 135 F CA 0.806 58.740 58.000 -0.109 0.000 1.365 135 F CB -0.015 38.907 39.000 -0.130 0.000 1.114 135 F HN 0.193 nan 8.300 nan 0.000 0.545 136 A N 0.395 123.147 122.820 -0.113 0.000 2.131 136 A HA -0.088 4.233 4.320 0.002 0.000 0.220 136 A C 2.105 179.587 177.584 -0.169 0.000 1.158 136 A CA 1.644 53.582 52.037 -0.165 0.000 0.665 136 A CB -1.242 17.733 19.000 -0.041 0.000 0.795 136 A HN 0.482 nan 8.150 nan 0.000 0.460 137 A N -1.162 121.554 122.820 -0.172 0.000 2.030 137 A HA 0.097 4.418 4.320 0.002 0.000 0.215 137 A C 2.105 179.539 177.584 -0.250 0.000 1.164 137 A CA 1.141 53.084 52.037 -0.156 0.000 0.697 137 A CB -0.096 18.841 19.000 -0.106 0.000 0.827 137 A HN 0.396 nan 8.150 nan 0.000 0.457 138 K N -1.511 118.626 120.400 -0.437 0.000 2.099 138 K HA 0.051 4.372 4.320 0.002 0.000 0.203 138 K C 1.293 177.477 176.600 -0.693 0.000 1.047 138 K CA 1.302 57.172 56.287 -0.696 0.000 0.963 138 K CB -0.085 31.771 32.500 -1.073 0.000 0.759 138 K HN 0.672 nan 8.250 nan 0.000 0.451 139 Y N -1.013 119.070 120.300 -0.362 0.000 2.498 139 Y HA 0.134 4.685 4.550 0.002 0.000 0.259 139 Y C 2.189 178.019 175.900 -0.116 0.000 1.086 139 Y CA -0.059 57.876 58.100 -0.275 0.000 1.287 139 Y CB 0.193 38.270 38.460 -0.638 0.000 1.146 139 Y HN 0.102 nan 8.280 nan 0.000 0.523 140 G N 0.118 108.846 108.800 -0.120 0.000 2.418 140 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 140 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 140 G C -0.023 174.960 174.900 0.138 0.000 1.158 140 G CA 0.760 45.885 45.100 0.041 0.000 0.771 140 G HN 0.240 nan 8.290 nan 0.000 0.545 141 D N -0.191 120.245 120.400 0.060 0.000 2.336 141 D HA 0.315 4.957 4.640 0.002 0.000 0.249 141 D C 1.529 177.879 176.300 0.084 0.000 1.213 141 D CA -0.192 53.841 54.000 0.054 0.000 0.870 141 D CB 0.853 41.635 40.800 -0.029 0.000 1.076 141 D HN 0.037 nan 8.370 nan 0.000 0.483 142 L N 3.137 124.424 121.223 0.106 0.000 2.341 142 L HA 0.218 4.560 4.340 0.002 0.000 0.214 142 L C 1.844 178.707 176.870 -0.011 0.000 1.115 142 L CA 0.507 55.411 54.840 0.105 0.000 0.820 142 L CB -0.646 41.495 42.059 0.138 0.000 0.944 142 L HN 0.788 nan 8.230 nan 0.000 0.452 143 G N 0.061 108.807 108.800 -0.089 0.000 2.972 143 G HA2 -0.276 3.685 3.960 0.002 0.000 0.265 143 G HA3 -0.276 3.685 3.960 0.002 0.000 0.265 143 G C 0.032 174.803 174.900 -0.215 0.000 1.506 143 G CA -0.355 44.662 45.100 -0.138 0.000 1.016 143 G HN -0.045 nan 8.290 nan 0.000 0.563 144 L N 2.786 123.878 121.223 -0.219 0.000 2.436 144 L HA 0.412 4.753 4.340 0.002 0.000 0.244 144 L C 1.433 178.084 176.870 -0.365 0.000 1.396 144 L CA 0.705 55.370 54.840 -0.291 0.000 1.217 144 L CB -1.414 40.472 42.059 -0.289 0.000 1.420 144 L HN 0.847 nan 8.230 nan 0.000 0.434 145 V N -2.374 117.271 119.914 -0.450 0.000 3.229 145 V HA 0.400 4.522 4.120 0.002 0.000 0.310 145 V C 1.203 176.859 176.094 -0.730 0.000 1.206 145 V CA -0.758 61.160 62.300 -0.637 0.000 1.051 145 V CB 0.736 32.123 31.823 -0.727 0.000 1.183 145 V HN 0.229 nan 8.190 nan 0.000 0.466 146 Y N 1.319 121.159 120.300 -0.767 0.000 2.274 146 Y HA 0.050 4.602 4.550 0.003 0.000 0.290 146 Y C 2.594 177.905 175.900 -0.983 0.000 1.145 146 Y CA 2.220 59.719 58.100 -1.003 0.000 1.203 146 Y CB -0.929 36.383 38.460 -1.913 0.000 0.984 146 Y HN 0.822 nan 8.280 nan 0.000 0.533 147 G N -0.526 107.827 108.800 -0.745 0.000 2.418 147 G HA2 -0.264 3.698 3.960 0.002 0.000 0.217 147 G HA3 -0.264 3.698 3.960 0.002 0.000 0.217 147 G C 1.810 176.537 174.900 -0.288 0.000 1.158 147 G CA 1.278 46.062 45.100 -0.528 0.000 0.771 147 G HN 0.475 nan 8.290 nan 0.000 0.545 148 S N 0.769 116.285 115.700 -0.307 0.000 2.356 148 S HA -0.168 4.303 4.470 0.002 0.000 0.223 148 S C 2.225 176.810 174.600 -0.025 0.000 1.032 148 S CA 1.578 59.673 58.200 -0.175 0.000 1.005 148 S CB -0.452 62.610 63.200 -0.230 0.000 0.867 148 S HN 0.507 nan 8.310 nan 0.000 0.449 149 Q N -0.078 119.720 119.800 -0.005 0.000 2.119 149 Q HA -0.011 4.330 4.340 0.002 0.000 0.201 149 Q C 1.809 178.123 176.000 0.524 0.000 0.972 149 Q CA 1.393 57.364 55.803 0.281 0.000 0.847 149 Q CB -0.251 28.641 28.738 0.257 0.000 0.903 149 Q HN 0.627 nan 8.270 nan 0.000 0.433 150 W N 0.357 121.736 121.300 0.132 0.000 2.409 150 W HA 0.019 4.681 4.660 0.002 0.000 0.299 150 W C 1.762 178.339 176.519 0.097 0.000 1.203 150 W CA 0.666 58.101 57.345 0.151 0.000 1.298 150 W CB 0.066 29.616 29.460 0.151 0.000 1.127 150 W HN 0.027 nan 8.180 nan 0.000 0.528 151 R N -1.308 119.348 120.500 0.261 0.000 2.446 151 R HA 0.420 4.761 4.340 0.002 0.000 0.254 151 R C -0.006 176.323 176.300 0.048 0.000 0.918 151 R CA 0.567 56.715 56.100 0.080 0.000 1.069 151 R CB 0.643 30.911 30.300 -0.053 0.000 1.194 151 R HN -0.051 nan 8.270 nan 0.000 0.534 152 A N 0.818 123.694 122.820 0.093 0.000 3.307 152 A HA 0.155 4.476 4.320 0.002 0.000 0.289 152 A C -1.277 176.397 177.584 0.149 0.000 1.138 152 A CA -0.629 51.456 52.037 0.080 0.000 0.860 152 A CB 0.107 19.102 19.000 -0.007 0.000 1.318 152 A HN 0.289 nan 8.150 nan 0.000 0.551 153 W N 2.673 123.982 121.300 0.016 0.000 2.238 153 W HA 0.403 5.064 4.660 0.003 0.000 0.321 153 W C -0.627 175.920 176.519 0.047 0.000 1.293 153 W CA 0.359 57.719 57.345 0.025 0.000 1.204 153 W CB 0.483 29.955 29.460 0.020 0.000 1.167 153 W HN 0.698 nan 8.180 nan 0.000 0.553 154 H N 3.506 122.448 119.070 -0.212 0.000 2.580 154 H HA 0.227 4.784 4.556 0.002 0.000 0.322 154 H C 0.233 175.566 175.328 0.008 0.000 1.082 154 H CA 0.440 56.423 56.048 -0.109 0.000 1.383 154 H CB 1.189 30.838 29.762 -0.188 0.000 1.450 154 H HN 0.297 nan 8.280 nan 0.000 0.505 155 T N 1.121 115.443 114.554 -0.387 0.000 2.936 155 T HA 0.213 4.565 4.350 0.002 0.000 0.282 155 T C 1.348 175.856 174.700 -0.321 0.000 1.003 155 T CA -0.323 61.661 62.100 -0.193 0.000 1.005 155 T CB 1.342 70.174 68.868 -0.060 0.000 1.097 155 T HN 0.552 nan 8.240 nan 0.000 0.532 156 S N 0.360 115.989 115.700 -0.118 0.000 2.387 156 S HA -0.099 4.372 4.470 0.002 0.000 0.230 156 S C 1.684 176.228 174.600 -0.093 0.000 1.035 156 S CA 1.453 59.605 58.200 -0.080 0.000 1.014 156 S CB -0.393 62.793 63.200 -0.024 0.000 0.836 156 S HN 0.742 nan 8.310 nan 0.000 0.466 157 K N 0.153 120.491 120.400 -0.103 0.000 2.487 157 K HA 0.195 4.516 4.320 0.002 0.000 0.192 157 K C 1.157 177.704 176.600 -0.087 0.000 1.027 157 K CA 0.416 56.661 56.287 -0.071 0.000 1.054 157 K CB 0.014 32.486 32.500 -0.046 0.000 0.824 157 K HN 0.383 nan 8.250 nan 0.000 0.510 158 G N 1.985 110.655 108.800 -0.218 0.000 2.179 158 G HA2 -0.305 3.656 3.960 0.002 0.000 0.257 158 G HA3 -0.305 3.656 3.960 0.002 0.000 0.257 158 G C -0.018 174.851 174.900 -0.051 0.000 1.010 158 G CA 0.611 45.611 45.100 -0.167 0.000 0.736 158 G HN 0.396 nan 8.290 nan 0.000 0.513 159 D N -0.820 119.520 120.400 -0.100 0.000 2.403 159 D HA 0.718 5.359 4.640 0.002 0.000 0.278 159 D C 0.517 176.817 176.300 -0.000 0.000 1.230 159 D CA 0.572 54.560 54.000 -0.021 0.000 1.062 159 D CB 1.010 41.802 40.800 -0.013 0.000 1.119 159 D HN 0.056 nan 8.370 nan 0.000 0.557 160 T N -0.125 114.456 114.554 0.044 0.000 2.982 160 T HA 0.526 4.878 4.350 0.002 0.000 0.321 160 T C -0.960 173.792 174.700 0.088 0.000 1.229 160 T CA -0.511 61.645 62.100 0.093 0.000 1.044 160 T CB 0.578 69.504 68.868 0.096 0.000 1.184 160 T HN 0.201 nan 8.240 nan 0.000 0.477 161 I N 2.723 123.379 120.570 0.144 0.000 2.406 161 I HA 0.311 4.482 4.170 0.002 0.000 0.290 161 I C -0.490 175.692 176.117 0.109 0.000 0.999 161 I CA -0.734 60.629 61.300 0.106 0.000 1.124 161 I CB 1.856 39.902 38.000 0.077 0.000 1.289 161 I HN 0.529 nan 8.210 nan 0.000 0.441 162 D N 5.846 126.280 120.400 0.057 0.000 2.508 162 D HA 0.086 4.727 4.640 0.002 0.000 0.224 162 D C 1.033 177.369 176.300 0.059 0.000 1.171 162 D CA 0.082 54.110 54.000 0.046 0.000 1.006 162 D CB 0.605 41.402 40.800 -0.004 0.000 1.073 162 D HN 0.463 nan 8.370 nan 0.000 0.513 163 Q N 1.455 121.297 119.800 0.069 0.000 2.079 163 Q HA -0.143 4.198 4.340 0.002 0.000 0.200 163 Q C 1.784 177.815 176.000 0.052 0.000 0.974 163 Q CA 0.679 56.490 55.803 0.014 0.000 0.840 163 Q CB 0.041 28.738 28.738 -0.068 0.000 0.898 163 Q HN 0.388 nan 8.270 nan 0.000 0.430 164 L N 1.359 122.653 121.223 0.119 0.000 2.046 164 L HA -0.072 4.269 4.340 0.002 0.000 0.208 164 L C 2.186 179.227 176.870 0.286 0.000 1.077 164 L CA 2.194 57.157 54.840 0.205 0.000 0.747 164 L CB -1.048 41.204 42.059 0.321 0.000 0.896 164 L HN 0.253 nan 8.230 nan 0.000 0.432 165 G N -0.920 108.065 108.800 0.307 0.000 2.514 165 G HA2 -0.342 3.619 3.960 0.002 0.000 0.217 165 G HA3 -0.342 3.619 3.960 0.002 0.000 0.217 165 G C 1.235 176.224 174.900 0.148 0.000 1.198 165 G CA 1.044 46.321 45.100 0.294 0.000 0.780 165 G HN 0.436 nan 8.290 nan 0.000 0.565 166 D N 0.100 120.551 120.400 0.085 0.000 2.116 166 D HA -0.111 4.530 4.640 0.002 0.000 0.193 166 D C 2.745 179.061 176.300 0.026 0.000 0.998 166 D CA 1.006 55.031 54.000 0.042 0.000 0.836 166 D CB -0.790 40.019 40.800 0.015 0.000 0.951 166 D HN 0.202 nan 8.370 nan 0.000 0.449 167 V N 0.958 120.889 119.914 0.028 0.000 2.255 167 V HA -0.242 3.879 4.120 0.002 0.000 0.247 167 V C 2.521 178.571 176.094 -0.074 0.000 1.051 167 V CA 1.332 63.632 62.300 0.001 0.000 1.018 167 V CB -0.455 31.403 31.823 0.058 0.000 0.641 167 V HN 0.166 nan 8.190 nan 0.000 0.445 168 I N -0.222 120.293 120.570 -0.091 0.000 2.208 168 I HA -0.249 3.922 4.170 0.002 0.000 0.245 168 I C 2.581 178.627 176.117 -0.119 0.000 1.097 168 I CA 1.617 62.810 61.300 -0.178 0.000 1.363 168 I CB -0.382 37.509 38.000 -0.181 0.000 1.051 168 I HN 0.290 nan 8.210 nan 0.000 0.413 169 E N 0.486 120.656 120.200 -0.049 0.000 2.153 169 E HA -0.264 4.088 4.350 0.002 0.000 0.194 169 E C 2.024 178.594 176.600 -0.050 0.000 0.988 169 E CA 1.220 57.596 56.400 -0.041 0.000 0.811 169 E CB -0.097 29.602 29.700 -0.002 0.000 0.746 169 E HN 0.339 nan 8.360 nan 0.000 0.466 170 Q N -0.094 119.687 119.800 -0.033 0.000 2.079 170 Q HA -0.007 4.334 4.340 0.002 0.000 0.200 170 Q C 2.098 178.070 176.000 -0.047 0.000 0.974 170 Q CA 1.367 57.167 55.803 -0.005 0.000 0.840 170 Q CB -0.242 28.511 28.738 0.024 0.000 0.898 170 Q HN 0.386 nan 8.270 nan 0.000 0.430 171 I N 0.277 120.786 120.570 -0.102 0.000 2.118 171 I HA -0.378 3.793 4.170 0.002 0.000 0.241 171 I C 2.057 178.085 176.117 -0.148 0.000 1.070 171 I CA 1.643 62.862 61.300 -0.136 0.000 1.327 171 I CB -0.280 37.582 38.000 -0.230 0.000 1.034 171 I HN 0.165 nan 8.210 nan 0.000 0.405 172 K N -0.254 120.055 120.400 -0.151 0.000 2.063 172 K HA -0.148 4.173 4.320 0.002 0.000 0.208 172 K C 2.105 178.588 176.600 -0.195 0.000 1.048 172 K CA 1.905 58.097 56.287 -0.157 0.000 0.928 172 K CB -0.302 32.118 32.500 -0.134 0.000 0.713 172 K HN 0.318 nan 8.250 nan 0.000 0.442 173 T N -0.642 113.780 114.554 -0.220 0.000 2.866 173 T HA -0.007 4.345 4.350 0.002 0.000 0.250 173 T C 0.129 174.465 174.700 -0.608 0.000 1.033 173 T CA 0.877 62.748 62.100 -0.382 0.000 1.145 173 T CB 0.023 68.708 68.868 -0.305 0.000 0.866 173 T HN 0.219 nan 8.240 nan 0.000 0.434 174 H N 0.826 119.839 119.070 -0.096 0.000 2.340 174 H HA 0.267 4.825 4.556 0.002 0.000 0.233 174 H C -1.882 173.380 175.328 -0.110 0.000 1.435 174 H CA -1.738 54.253 56.048 -0.094 0.000 1.389 174 H CB 1.247 30.980 29.762 -0.048 0.000 1.491 174 H HN 0.172 nan 8.280 nan 0.000 0.518 175 P HA -0.195 nan 4.420 nan 0.000 0.225 175 P C 0.365 177.636 177.300 -0.049 0.000 1.148 175 P CA 1.153 64.145 63.100 -0.181 0.000 0.779 175 P CB 0.313 31.790 31.700 -0.371 0.000 0.780 176 Y N 0.309 120.587 120.300 -0.037 0.000 2.457 176 Y HA 0.124 4.675 4.550 0.002 0.000 0.263 176 Y C 1.508 177.386 175.900 -0.036 0.000 1.164 176 Y CA -1.198 56.855 58.100 -0.077 0.000 1.274 176 Y CB -1.079 37.340 38.460 -0.067 0.000 1.097 176 Y HN -0.035 nan 8.280 nan 0.000 0.523 177 S N 0.185 115.965 115.700 0.134 0.000 2.572 177 S HA 0.170 4.642 4.470 0.002 0.000 0.279 177 S C 0.818 175.474 174.600 0.094 0.000 1.341 177 S CA -0.616 57.636 58.200 0.087 0.000 1.043 177 S CB 1.124 64.357 63.200 0.056 0.000 0.887 177 S HN 0.381 nan 8.310 nan 0.000 0.516 178 R N 0.420 120.964 120.500 0.074 0.000 2.388 178 R HA 0.249 4.590 4.340 0.002 0.000 0.247 178 R C 0.776 177.111 176.300 0.058 0.000 0.931 178 R CA 0.027 56.179 56.100 0.086 0.000 1.082 178 R CB 0.053 30.392 30.300 0.065 0.000 1.135 178 R HN 0.550 nan 8.270 nan 0.000 0.525 179 R N 0.176 120.703 120.500 0.046 0.000 2.507 179 R HA 0.234 4.575 4.340 0.002 0.000 0.298 179 R C -0.325 175.998 176.300 0.038 0.000 0.999 179 R CA -0.058 56.054 56.100 0.020 0.000 1.082 179 R CB 0.511 30.808 30.300 -0.004 0.000 1.246 179 R HN 0.038 nan 8.270 nan 0.000 0.553 180 L N 1.798 123.077 121.223 0.092 0.000 2.391 180 L HA 0.287 4.628 4.340 0.002 0.000 0.249 180 L C -0.316 176.653 176.870 0.166 0.000 1.308 180 L CA 0.345 55.281 54.840 0.161 0.000 1.209 180 L CB -0.316 41.897 42.059 0.256 0.000 1.401 180 L HN 0.088 nan 8.230 nan 0.000 0.416 181 I N 0.995 121.584 120.570 0.032 0.000 2.689 181 I HA 0.488 4.660 4.170 0.002 0.000 0.299 181 I C -0.663 175.327 176.117 -0.211 0.000 1.059 181 I CA -0.873 60.367 61.300 -0.100 0.000 1.055 181 I CB 2.942 40.879 38.000 -0.105 0.000 1.243 181 I HN -0.107 nan 8.210 nan 0.000 0.425 182 V N 3.740 123.378 119.914 -0.460 0.000 2.482 182 V HA 0.329 4.450 4.120 0.002 0.000 0.295 182 V C -0.269 175.562 176.094 -0.439 0.000 1.026 182 V CA -0.510 61.454 62.300 -0.560 0.000 0.856 182 V CB 1.682 32.932 31.823 -0.955 0.000 1.001 182 V HN 0.747 nan 8.190 nan 0.000 0.424 183 S N 2.909 118.485 115.700 -0.207 0.000 2.525 183 S HA 0.716 5.187 4.470 0.002 0.000 0.290 183 S C 0.792 175.582 174.600 0.316 0.000 1.152 183 S CA 0.261 58.474 58.200 0.021 0.000 1.072 183 S CB 1.703 64.877 63.200 -0.044 0.000 1.027 183 S HN 1.014 nan 8.310 nan 0.000 0.500 184 A N 4.527 127.645 122.820 0.496 0.000 2.430 184 A HA 0.259 4.581 4.320 0.002 0.000 0.243 184 A C 0.066 177.950 177.584 0.500 0.000 1.254 184 A CA -0.504 51.881 52.037 0.579 0.000 0.914 184 A CB 0.097 19.472 19.000 0.625 0.000 0.998 184 A HN 0.823 nan 8.150 nan 0.000 0.515 185 W N 1.713 123.247 121.300 0.389 0.000 2.308 185 W HA 0.391 5.052 4.660 0.002 0.000 0.311 185 W C -1.185 175.563 176.519 0.381 0.000 1.088 185 W CA -0.628 56.890 57.345 0.288 0.000 1.309 185 W CB 0.685 30.275 29.460 0.216 0.000 1.229 185 W HN 0.154 nan 8.180 nan 0.000 0.427 186 N N 7.726 126.253 118.700 -0.289 0.000 2.558 186 N HA 0.232 4.973 4.740 0.002 0.000 0.242 186 N C -1.869 173.455 175.510 -0.309 0.000 0.979 186 N CA -1.955 50.981 53.050 -0.190 0.000 0.931 186 N CB 1.839 40.033 38.487 -0.489 0.000 1.122 186 N HN 0.111 nan 8.380 nan 0.000 0.508 187 P HA -0.152 nan 4.420 nan 0.000 0.218 187 P C 0.958 178.234 177.300 -0.041 0.000 1.146 187 P CA 1.065 64.177 63.100 0.021 0.000 0.813 187 P CB 0.521 32.335 31.700 0.190 0.000 0.778 188 E N -0.112 120.054 120.200 -0.057 0.000 2.046 188 E HA -0.173 4.179 4.350 0.002 0.000 0.190 188 E C 1.399 177.922 176.600 -0.127 0.000 0.982 188 E CA 1.237 57.596 56.400 -0.067 0.000 0.800 188 E CB -0.505 29.167 29.700 -0.047 0.000 0.756 188 E HN 0.123 nan 8.360 nan 0.000 0.449 189 D N 0.955 121.227 120.400 -0.213 0.000 2.103 189 D HA -0.144 4.497 4.640 0.002 0.000 0.199 189 D C 2.281 178.430 176.300 -0.252 0.000 0.978 189 D CA 1.813 55.668 54.000 -0.241 0.000 0.829 189 D CB -0.334 40.276 40.800 -0.317 0.000 0.981 189 D HN 0.334 nan 8.370 nan 0.000 0.464 190 V N 0.255 119.946 119.914 -0.371 0.000 2.453 190 V HA -0.161 3.960 4.120 0.002 0.000 0.252 190 V C -0.462 175.522 176.094 -0.184 0.000 1.068 190 V CA 1.358 63.405 62.300 -0.421 0.000 1.070 190 V CB -2.368 28.941 31.823 -0.857 0.000 0.664 190 V HN 0.122 nan 8.190 nan 0.000 0.461 191 P HA -0.043 nan 4.420 nan 0.000 0.219 191 P C 1.651 178.933 177.300 -0.029 0.000 1.150 191 P CA 1.991 65.074 63.100 -0.028 0.000 0.814 191 P CB -0.206 31.490 31.700 -0.007 0.000 0.787 192 T N 0.384 114.903 114.554 -0.057 0.000 2.939 192 T HA 0.083 4.435 4.350 0.002 0.000 0.254 192 T C 1.270 175.948 174.700 -0.038 0.000 1.041 192 T CA 0.170 62.245 62.100 -0.041 0.000 1.142 192 T CB -0.511 68.325 68.868 -0.053 0.000 0.874 192 T HN 0.174 nan 8.240 nan 0.000 0.452 193 M N 1.473 121.024 119.600 -0.082 0.000 2.252 193 M HA 0.527 5.008 4.480 0.002 0.000 0.333 193 M C 1.544 177.830 176.300 -0.023 0.000 1.111 193 M CA -0.200 55.051 55.300 -0.082 0.000 1.140 193 M CB 0.615 33.114 32.600 -0.168 0.000 1.538 193 M HN 0.091 nan 8.290 nan 0.000 0.448 194 A N 3.458 126.293 122.820 0.024 0.000 1.873 194 A HA -0.033 4.289 4.320 0.002 0.000 0.218 194 A C 0.974 178.545 177.584 -0.022 0.000 1.193 194 A CA 1.532 53.664 52.037 0.159 0.000 0.629 194 A CB -0.271 18.908 19.000 0.299 0.000 0.826 194 A HN 0.779 nan 8.150 nan 0.000 0.447 195 L N 0.069 121.136 121.223 -0.261 0.000 2.485 195 L HA 0.490 4.831 4.340 0.002 0.000 0.260 195 L C -2.900 173.862 176.870 -0.181 0.000 0.998 195 L CA -2.601 52.045 54.840 -0.323 0.000 0.883 195 L CB 1.379 42.979 42.059 -0.766 0.000 1.196 195 L HN -0.100 nan 8.230 nan 0.000 0.443 196 P HA 0.154 nan 4.420 nan 0.000 0.260 196 P C -2.477 174.890 177.300 0.112 0.000 1.185 196 P CA -0.540 62.519 63.100 -0.069 0.000 0.763 196 P CB -0.297 31.448 31.700 0.075 0.000 0.776 197 P HA 0.007 nan 4.420 nan 0.000 0.267 197 P C 0.392 177.984 177.300 0.486 0.000 1.205 197 P CA 0.118 63.342 63.100 0.207 0.000 0.765 197 P CB 0.298 32.077 31.700 0.131 0.000 0.828 198 C N 1.497 121.090 119.300 0.489 0.000 2.450 198 C HA -0.057 4.405 4.460 0.002 0.000 0.279 198 C C 1.150 176.551 174.990 0.685 0.000 1.335 198 C CA 0.442 59.786 59.018 0.543 0.000 1.749 198 C CB -1.553 26.504 27.740 0.528 0.000 1.963 198 C HN 0.597 nan 8.230 nan 0.000 0.501 199 H N 0.689 120.067 119.070 0.513 0.000 2.882 199 H HA 0.113 4.671 4.556 0.002 0.000 0.258 199 H C 0.967 176.617 175.328 0.537 0.000 1.579 199 H CA -0.448 55.845 56.048 0.408 0.000 1.340 199 H CB 0.490 30.442 29.762 0.316 0.000 1.645 199 H HN 0.264 nan 8.280 nan 0.000 0.541 200 T N 2.343 117.221 114.554 0.540 0.000 2.770 200 T HA -0.026 4.326 4.350 0.002 0.000 0.263 200 T C 0.668 175.632 174.700 0.439 0.000 1.039 200 T CA 0.765 63.178 62.100 0.521 0.000 1.142 200 T CB 0.299 69.423 68.868 0.428 0.000 0.868 200 T HN 0.355 nan 8.240 nan 0.000 0.435 201 L N 0.292 121.720 121.223 0.341 0.000 2.653 201 L HA 0.538 4.880 4.340 0.002 0.000 0.257 201 L C -2.087 174.879 176.870 0.160 0.000 0.969 201 L CA -1.249 53.698 54.840 0.179 0.000 0.869 201 L CB 1.683 43.798 42.059 0.095 0.000 1.439 201 L HN 0.348 nan 8.230 nan 0.000 0.414 202 Y N 0.994 121.263 120.300 -0.052 0.000 2.615 202 Y HA 0.764 5.316 4.550 0.002 0.000 0.341 202 Y C -1.332 174.437 175.900 -0.219 0.000 1.089 202 Y CA -0.848 57.148 58.100 -0.174 0.000 1.049 202 Y CB 1.558 39.865 38.460 -0.255 0.000 1.296 202 Y HN 0.711 nan 8.280 nan 0.000 0.470 203 Q N 1.712 121.442 119.800 -0.117 0.000 2.315 203 Q HA 0.530 4.871 4.340 0.002 0.000 0.273 203 Q C -2.205 173.699 176.000 -0.159 0.000 1.053 203 Q CA -0.726 55.006 55.803 -0.119 0.000 0.817 203 Q CB 2.152 30.873 28.738 -0.027 0.000 1.326 203 Q HN 0.738 nan 8.270 nan 0.000 0.423 204 F N 1.863 121.902 119.950 0.149 0.000 2.440 204 F HA 0.557 5.086 4.527 0.002 0.000 0.328 204 F C -0.593 175.344 175.800 0.228 0.000 1.070 204 F CA -0.523 57.579 58.000 0.170 0.000 1.011 204 F CB 1.148 40.221 39.000 0.122 0.000 1.226 204 F HN 0.475 nan 8.300 nan 0.000 0.491 205 Y N 0.962 121.422 120.300 0.267 0.000 2.442 205 Y HA 0.638 5.189 4.550 0.002 0.000 0.330 205 Y C -1.807 174.202 175.900 0.181 0.000 1.100 205 Y CA -0.982 57.226 58.100 0.180 0.000 1.034 205 Y CB 1.414 39.942 38.460 0.114 0.000 1.285 205 Y HN 0.374 nan 8.280 nan 0.000 0.440 206 V N 5.357 125.163 119.914 -0.180 0.000 2.667 206 V HA 0.501 4.622 4.120 0.002 0.000 0.308 206 V C -0.874 175.105 176.094 -0.192 0.000 1.048 206 V CA -0.901 61.359 62.300 -0.068 0.000 0.928 206 V CB 1.885 33.708 31.823 -0.001 0.000 1.004 206 V HN 0.831 nan 8.190 nan 0.000 0.444 207 N N 2.343 121.061 118.700 0.030 0.000 2.812 207 N HA 0.282 5.023 4.740 0.002 0.000 0.262 207 N C -1.623 173.957 175.510 0.117 0.000 1.241 207 N CA -0.542 52.547 53.050 0.065 0.000 0.854 207 N CB 0.701 39.239 38.487 0.085 0.000 1.506 207 N HN 0.997 nan 8.380 nan 0.000 0.576 208 D N 2.450 122.943 120.400 0.155 0.000 3.038 208 D HA -0.153 4.488 4.640 0.002 0.000 0.229 208 D C 0.896 177.248 176.300 0.086 0.000 1.182 208 D CA 1.610 55.677 54.000 0.111 0.000 0.852 208 D CB -1.524 39.323 40.800 0.079 0.000 0.932 208 D HN 0.908 nan 8.370 nan 0.000 0.406 209 G N -0.119 108.725 108.800 0.073 0.000 2.254 209 G HA2 -0.312 3.650 3.960 0.002 0.000 0.225 209 G HA3 -0.312 3.650 3.960 0.002 0.000 0.225 209 G C 0.207 175.139 174.900 0.054 0.000 1.003 209 G CA 0.240 45.369 45.100 0.050 0.000 0.622 209 G HN 0.775 nan 8.290 nan 0.000 0.507 210 K N -0.234 120.211 120.400 0.075 0.000 2.324 210 K HA 0.733 5.055 4.320 0.002 0.000 0.253 210 K C -0.972 175.696 176.600 0.113 0.000 0.932 210 K CA -0.880 55.459 56.287 0.087 0.000 0.799 210 K CB 2.524 35.083 32.500 0.097 0.000 1.154 210 K HN 0.158 nan 8.250 nan 0.000 0.425 211 L N 1.986 123.276 121.223 0.110 0.000 2.264 211 L HA 0.441 4.783 4.340 0.002 0.000 0.289 211 L C -1.017 175.975 176.870 0.203 0.000 1.044 211 L CA 0.372 55.307 54.840 0.159 0.000 0.807 211 L CB 1.272 43.406 42.059 0.125 0.000 1.192 211 L HN 0.569 nan 8.230 nan 0.000 0.425 212 S N 5.589 121.458 115.700 0.281 0.000 2.578 212 S HA 0.772 5.243 4.470 0.002 0.000 0.301 212 S C -0.857 173.902 174.600 0.266 0.000 1.091 212 S CA -0.658 57.691 58.200 0.248 0.000 1.032 212 S CB 1.875 65.202 63.200 0.212 0.000 1.064 212 S HN 0.702 nan 8.310 nan 0.000 0.508 213 L N 1.801 123.146 121.223 0.202 0.000 2.388 213 L HA 0.639 4.981 4.340 0.002 0.000 0.264 213 L C -1.151 175.779 176.870 0.100 0.000 0.998 213 L CA -0.410 54.488 54.840 0.096 0.000 0.817 213 L CB 2.056 44.139 42.059 0.041 0.000 1.338 213 L HN 0.772 nan 8.230 nan 0.000 0.414 214 Q N 3.813 123.608 119.800 -0.009 0.000 2.375 214 Q HA 0.572 4.914 4.340 0.002 0.000 0.271 214 Q C -2.157 173.808 176.000 -0.059 0.000 1.074 214 Q CA -0.702 55.058 55.803 -0.071 0.000 0.808 214 Q CB 2.413 31.093 28.738 -0.097 0.000 1.327 214 Q HN 0.769 nan 8.270 nan 0.000 0.441 215 L N 4.120 125.267 121.223 -0.127 0.000 2.365 215 L HA 0.501 4.843 4.340 0.002 0.000 0.273 215 L C -1.741 175.044 176.870 -0.142 0.000 1.000 215 L CA -0.939 53.787 54.840 -0.190 0.000 0.819 215 L CB 1.584 43.338 42.059 -0.508 0.000 1.284 215 L HN 0.851 nan 8.230 nan 0.000 0.418 216 Y N 4.326 124.542 120.300 -0.140 0.000 2.353 216 Y HA 0.314 4.865 4.550 0.002 0.000 0.340 216 Y C -0.278 175.595 175.900 -0.044 0.000 0.972 216 Y CA -0.197 57.842 58.100 -0.102 0.000 1.157 216 Y CB 1.123 39.544 38.460 -0.065 0.000 1.157 216 Y HN 0.567 nan 8.280 nan 0.000 0.495 217 Q N 6.460 125.960 119.800 -0.501 0.000 2.341 217 Q HA 0.288 4.629 4.340 0.002 0.000 0.268 217 Q C 0.408 176.272 176.000 -0.227 0.000 1.013 217 Q CA -0.825 54.873 55.803 -0.176 0.000 0.798 217 Q CB 1.078 29.781 28.738 -0.059 0.000 1.253 217 Q HN 0.961 nan 8.270 nan 0.000 0.457 218 R N 1.406 121.925 120.500 0.033 0.000 2.236 218 R HA 0.173 4.515 4.340 0.002 0.000 0.208 218 R C 0.124 176.543 176.300 0.199 0.000 1.036 218 R CA 0.501 56.664 56.100 0.104 0.000 1.001 218 R CB 0.434 30.871 30.300 0.228 0.000 0.896 218 R HN 0.283 nan 8.270 nan 0.000 0.464 219 S N -0.662 115.189 115.700 0.251 0.000 2.562 219 S HA 0.664 5.136 4.470 0.002 0.000 0.274 219 S C -1.895 172.873 174.600 0.280 0.000 1.160 219 S CA -0.367 58.011 58.200 0.297 0.000 0.933 219 S CB 1.799 65.197 63.200 0.330 0.000 1.100 219 S HN 0.410 nan 8.310 nan 0.000 0.468 220 A N 3.270 126.166 122.820 0.125 0.000 2.402 220 A HA 0.584 4.905 4.320 0.002 0.000 0.291 220 A C -1.151 176.185 177.584 -0.414 0.000 1.051 220 A CA -0.615 51.434 52.037 0.019 0.000 0.716 220 A CB 1.302 20.359 19.000 0.095 0.000 1.223 220 A HN 0.731 nan 8.150 nan 0.000 0.425 221 D N 3.138 123.420 120.400 -0.197 0.000 2.336 221 D HA 0.214 4.855 4.640 0.002 0.000 0.249 221 D C 0.933 177.222 176.300 -0.019 0.000 1.213 221 D CA -0.148 53.759 54.000 -0.155 0.000 0.870 221 D CB 0.567 41.484 40.800 0.195 0.000 1.076 221 D HN 0.464 nan 8.370 nan 0.000 0.483 222 I N 3.564 124.096 120.570 -0.063 0.000 2.361 222 I HA -0.233 3.939 4.170 0.002 0.000 0.251 222 I C 1.704 178.011 176.117 0.317 0.000 1.133 222 I CA 0.689 62.026 61.300 0.062 0.000 1.413 222 I CB -0.160 37.786 38.000 -0.089 0.000 1.073 222 I HN 0.388 nan 8.210 nan 0.000 0.424 223 F N 0.933 120.952 119.950 0.114 0.000 2.164 223 F HA 0.033 4.561 4.527 0.002 0.000 0.287 223 F C 2.060 177.910 175.800 0.084 0.000 1.086 223 F CA 1.383 59.448 58.000 0.108 0.000 1.249 223 F CB -0.329 38.660 39.000 -0.018 0.000 1.059 223 F HN -0.206 nan 8.300 nan 0.000 0.490 224 L N -0.624 120.526 121.223 -0.121 0.000 2.049 224 L HA 0.065 4.407 4.340 0.002 0.000 0.203 224 L C 2.627 179.471 176.870 -0.043 0.000 1.074 224 L CA 1.373 56.092 54.840 -0.202 0.000 0.749 224 L CB -1.488 40.478 42.059 -0.155 0.000 0.907 224 L HN 0.304 nan 8.230 nan 0.000 0.439 225 G N -0.657 108.162 108.800 0.031 0.000 2.411 225 G HA2 -0.076 3.885 3.960 0.002 0.000 0.213 225 G HA3 -0.076 3.885 3.960 0.002 0.000 0.213 225 G C 1.603 176.650 174.900 0.245 0.000 1.166 225 G CA 0.403 45.542 45.100 0.066 0.000 0.802 225 G HN 0.089 nan 8.290 nan 0.000 0.533 226 V N 2.209 122.275 119.914 0.253 0.000 2.287 226 V HA -0.130 3.992 4.120 0.002 0.000 0.248 226 V C 0.306 176.559 176.094 0.265 0.000 1.053 226 V CA 2.341 64.842 62.300 0.335 0.000 1.027 226 V CB -1.065 30.975 31.823 0.361 0.000 0.646 226 V HN 0.278 nan 8.190 nan 0.000 0.447 227 P HA -0.150 nan 4.420 nan 0.000 0.216 227 P C 1.475 178.791 177.300 0.027 0.000 1.150 227 P CA 1.619 64.649 63.100 -0.117 0.000 0.843 227 P CB -0.117 31.446 31.700 -0.229 0.000 0.787 228 F N -0.080 119.872 119.950 0.003 0.000 2.098 228 F HA -0.101 4.428 4.527 0.003 0.000 0.294 228 F C 2.154 178.023 175.800 0.115 0.000 1.107 228 F CA 1.332 59.368 58.000 0.060 0.000 1.234 228 F CB -1.894 37.155 39.000 0.081 0.000 1.002 228 F HN -0.073 nan 8.300 nan 0.000 0.472 229 N N 0.685 119.645 118.700 0.433 0.000 2.069 229 N HA -0.262 4.480 4.740 0.002 0.000 0.196 229 N C 1.836 177.486 175.510 0.234 0.000 1.024 229 N CA 1.831 55.103 53.050 0.369 0.000 0.869 229 N CB -0.489 38.217 38.487 0.365 0.000 1.035 229 N HN 0.230 nan 8.380 nan 0.000 0.434 230 I N 0.777 121.470 120.570 0.206 0.000 2.252 230 I HA -0.206 3.966 4.170 0.002 0.000 0.245 230 I C 2.521 178.503 176.117 -0.225 0.000 1.102 230 I CA 0.765 62.084 61.300 0.031 0.000 1.385 230 I CB -0.345 37.636 38.000 -0.033 0.000 1.064 230 I HN 0.190 nan 8.210 nan 0.000 0.414 231 A N 0.719 123.478 122.820 -0.102 0.000 1.855 231 A HA -0.170 4.152 4.320 0.002 0.000 0.215 231 A C 2.510 180.160 177.584 0.110 0.000 1.191 231 A CA 2.011 54.042 52.037 -0.010 0.000 0.613 231 A CB -0.846 18.245 19.000 0.151 0.000 0.829 231 A HN 0.417 nan 8.150 nan 0.000 0.442 232 S N -0.661 115.086 115.700 0.078 0.000 2.372 232 S HA -0.252 4.219 4.470 0.002 0.000 0.227 232 S C 1.791 176.241 174.600 -0.251 0.000 1.044 232 S CA 1.940 60.121 58.200 -0.031 0.000 1.050 232 S CB -0.739 62.455 63.200 -0.010 0.000 0.901 232 S HN 0.653 nan 8.310 nan 0.000 0.447 233 Y N 1.477 121.590 120.300 -0.312 0.000 2.420 233 Y HA 0.247 4.799 4.550 0.002 0.000 0.292 233 Y C 2.658 178.105 175.900 -0.754 0.000 1.119 233 Y CA 0.269 58.002 58.100 -0.612 0.000 1.229 233 Y CB -0.594 37.359 38.460 -0.845 0.000 1.026 233 Y HN 0.289 nan 8.280 nan 0.000 0.554 234 A N -0.122 122.317 122.820 -0.635 0.000 1.898 234 A HA -0.161 4.161 4.320 0.002 0.000 0.216 234 A C 2.107 179.810 177.584 0.199 0.000 1.181 234 A CA 1.525 53.378 52.037 -0.306 0.000 0.620 234 A CB -0.944 17.748 19.000 -0.514 0.000 0.819 234 A HN 0.398 nan 8.150 nan 0.000 0.442 235 L N -0.557 120.860 121.223 0.324 0.000 1.994 235 L HA -0.112 4.229 4.340 0.002 0.000 0.208 235 L C 2.255 179.212 176.870 0.144 0.000 1.071 235 L CA 2.199 57.238 54.840 0.331 0.000 0.745 235 L CB -0.878 41.332 42.059 0.253 0.000 0.892 235 L HN 0.340 nan 8.230 nan 0.000 0.431 236 L N -0.498 120.734 121.223 0.015 0.000 2.021 236 L HA -0.282 4.060 4.340 0.002 0.000 0.215 236 L C 2.366 179.279 176.870 0.070 0.000 1.074 236 L CA 2.764 57.601 54.840 -0.004 0.000 0.760 236 L CB -1.237 40.736 42.059 -0.144 0.000 0.889 236 L HN 0.478 nan 8.230 nan 0.000 0.433 237 T N -1.771 112.822 114.554 0.064 0.000 2.746 237 T HA -0.205 4.146 4.350 0.002 0.000 0.267 237 T C 1.809 176.568 174.700 0.100 0.000 1.039 237 T CA 1.554 63.733 62.100 0.131 0.000 1.142 237 T CB -0.581 68.332 68.868 0.074 0.000 0.866 237 T HN 0.483 nan 8.240 nan 0.000 0.444 238 H N 0.941 120.070 119.070 0.098 0.000 2.321 238 H HA 0.078 4.635 4.556 0.002 0.000 0.300 238 H C 2.435 177.782 175.328 0.032 0.000 1.087 238 H CA 1.151 57.247 56.048 0.080 0.000 1.319 238 H CB -0.454 29.358 29.762 0.083 0.000 1.379 238 H HN 0.276 nan 8.280 nan 0.000 0.501 239 L N 0.049 121.339 121.223 0.111 0.000 1.971 239 L HA -0.199 4.142 4.340 0.002 0.000 0.215 239 L C 2.777 179.613 176.870 -0.057 0.000 1.072 239 L CA 1.108 55.918 54.840 -0.049 0.000 0.758 239 L CB -0.618 41.352 42.059 -0.149 0.000 0.889 239 L HN 0.070 nan 8.230 nan 0.000 0.433 240 V N 0.159 120.044 119.914 -0.049 0.000 2.392 240 V HA -0.321 3.800 4.120 0.002 0.000 0.249 240 V C 2.740 178.788 176.094 -0.077 0.000 1.059 240 V CA 1.818 64.050 62.300 -0.112 0.000 1.051 240 V CB -1.000 30.751 31.823 -0.119 0.000 0.658 240 V HN 0.521 nan 8.190 nan 0.000 0.455 241 A N -0.704 122.124 122.820 0.014 0.000 1.972 241 A HA -0.291 4.030 4.320 0.002 0.000 0.219 241 A C 2.086 179.709 177.584 0.064 0.000 1.169 241 A CA 2.269 54.327 52.037 0.034 0.000 0.635 241 A CB -0.720 18.316 19.000 0.060 0.000 0.810 241 A HN 0.752 nan 8.150 nan 0.000 0.446 242 H N -0.209 118.844 119.070 -0.028 0.000 2.284 242 H HA -0.068 4.490 4.556 0.002 0.000 0.304 242 H C 1.979 177.295 175.328 -0.020 0.000 1.069 242 H CA 1.956 57.984 56.048 -0.033 0.000 1.327 242 H CB -0.368 29.350 29.762 -0.074 0.000 1.387 242 H HN 0.556 nan 8.280 nan 0.000 0.498 243 E N -0.502 119.590 120.200 -0.179 0.000 2.130 243 E HA -0.172 4.179 4.350 0.002 0.000 0.196 243 E C 1.156 177.691 176.600 -0.109 0.000 0.998 243 E CA 1.620 57.916 56.400 -0.173 0.000 0.806 243 E CB -0.191 29.383 29.700 -0.209 0.000 0.738 243 E HN 0.574 nan 8.360 nan 0.000 0.459 244 C N 0.193 119.429 119.300 -0.107 0.000 2.625 244 C HA 0.438 4.899 4.460 0.002 0.000 0.285 244 C C 1.336 176.288 174.990 -0.063 0.000 1.279 244 C CA 0.059 59.018 59.018 -0.099 0.000 1.698 244 C CB -0.902 26.759 27.740 -0.131 0.000 1.821 244 C HN 0.666 nan 8.230 nan 0.000 0.600 245 G N 1.096 109.880 108.800 -0.026 0.000 2.160 245 G HA2 -0.248 3.714 3.960 0.002 0.000 0.251 245 G HA3 -0.248 3.714 3.960 0.002 0.000 0.251 245 G C -0.243 174.665 174.900 0.014 0.000 1.008 245 G CA 0.193 45.296 45.100 0.005 0.000 0.724 245 G HN 0.567 nan 8.290 nan 0.000 0.514 246 L N -0.943 120.291 121.223 0.019 0.000 2.333 246 L HA 0.787 5.128 4.340 0.002 0.000 0.269 246 L C 0.314 177.219 176.870 0.058 0.000 1.010 246 L CA -1.356 53.500 54.840 0.027 0.000 0.818 246 L CB 1.450 43.514 42.059 0.007 0.000 1.306 246 L HN -0.042 nan 8.230 nan 0.000 0.430 247 E N 0.336 120.571 120.200 0.059 0.000 2.349 247 E HA 0.367 4.718 4.350 0.002 0.000 0.262 247 E C -0.836 175.798 176.600 0.056 0.000 1.088 247 E CA -0.307 56.135 56.400 0.070 0.000 0.899 247 E CB 1.703 31.444 29.700 0.068 0.000 1.044 247 E HN 0.218 nan 8.360 nan 0.000 0.420 248 V N 1.584 121.521 119.914 0.038 0.000 2.743 248 V HA 0.678 4.799 4.120 0.002 0.000 0.301 248 V C 0.610 176.721 176.094 0.029 0.000 1.057 248 V CA 0.601 62.892 62.300 -0.015 0.000 1.006 248 V CB 1.447 33.153 31.823 -0.196 0.000 1.024 248 V HN 0.725 nan 8.190 nan 0.000 0.473 249 G N 3.663 112.497 108.800 0.055 0.000 3.414 249 G HA2 0.379 4.340 3.960 0.002 0.000 0.189 249 G HA3 0.379 4.340 3.960 0.002 0.000 0.189 249 G C -0.369 174.590 174.900 0.099 0.000 1.329 249 G CA -0.299 44.857 45.100 0.093 0.000 0.851 249 G HN 0.563 nan 8.290 nan 0.000 0.671 250 E N -0.097 120.171 120.200 0.113 0.000 2.277 250 E HA 0.390 4.742 4.350 0.002 0.000 0.274 250 E C -1.587 175.130 176.600 0.196 0.000 1.022 250 E CA -0.555 55.914 56.400 0.116 0.000 0.853 250 E CB 2.318 32.038 29.700 0.033 0.000 1.086 250 E HN 0.188 nan 8.360 nan 0.000 0.397 251 F N 3.022 123.033 119.950 0.102 0.000 2.426 251 F HA 0.441 4.970 4.527 0.002 0.000 0.348 251 F C -1.005 174.892 175.800 0.161 0.000 1.124 251 F CA -0.973 57.093 58.000 0.110 0.000 1.008 251 F CB 0.425 39.487 39.000 0.104 0.000 1.139 251 F HN 0.256 nan 8.300 nan 0.000 0.452 252 I N 6.307 126.505 120.570 -0.619 0.000 2.378 252 I HA 0.281 4.453 4.170 0.002 0.000 0.291 252 I C -0.862 174.768 176.117 -0.812 0.000 0.992 252 I CA -0.407 60.539 61.300 -0.590 0.000 1.154 252 I CB 1.520 39.333 38.000 -0.312 0.000 1.315 252 I HN 0.647 nan 8.210 nan 0.000 0.448 253 H N 4.714 123.285 119.070 -0.832 0.000 2.708 253 H HA 0.488 5.045 4.556 0.002 0.000 0.320 253 H C -1.149 173.744 175.328 -0.726 0.000 0.991 253 H CA -0.500 55.091 56.048 -0.762 0.000 1.243 253 H CB 1.008 30.462 29.762 -0.514 0.000 1.446 253 H HN 0.531 nan 8.280 nan 0.000 0.502 254 T N 5.718 119.981 114.554 -0.485 0.000 2.823 254 T HA 0.295 4.646 4.350 0.002 0.000 0.279 254 T C -0.931 173.318 174.700 -0.752 0.000 0.998 254 T CA -0.423 61.398 62.100 -0.465 0.000 0.994 254 T CB 0.517 69.273 68.868 -0.187 0.000 0.960 254 T HN 0.285 nan 8.240 nan 0.000 0.448 255 F N 1.055 120.834 119.950 -0.285 0.000 2.495 255 F HA 0.564 5.093 4.527 0.002 0.000 0.327 255 F C 1.307 176.849 175.800 -0.430 0.000 1.103 255 F CA -0.861 56.934 58.000 -0.342 0.000 0.949 255 F CB 1.273 40.158 39.000 -0.192 0.000 1.142 255 F HN 0.708 nan 8.300 nan 0.000 0.457 256 G N 0.936 109.549 108.800 -0.311 0.000 2.707 256 G HA2 -0.148 3.813 3.960 0.002 0.000 0.192 256 G HA3 -0.148 3.813 3.960 0.002 0.000 0.192 256 G C -0.280 174.790 174.900 0.284 0.000 1.471 256 G CA 0.416 45.516 45.100 -0.001 0.000 0.865 256 G HN 0.592 nan 8.290 nan 0.000 0.529 257 D N 1.211 121.843 120.400 0.386 0.000 2.467 257 D HA 0.486 5.128 4.640 0.002 0.000 0.220 257 D C -0.219 176.202 176.300 0.202 0.000 1.103 257 D CA -0.405 53.806 54.000 0.352 0.000 0.886 257 D CB 0.742 41.729 40.800 0.312 0.000 1.025 257 D HN 0.285 nan 8.370 nan 0.000 0.514 258 A N 5.100 127.928 122.820 0.013 0.000 2.276 258 A HA 0.448 4.769 4.320 0.002 0.000 0.300 258 A C -0.139 177.356 177.584 -0.148 0.000 1.235 258 A CA -0.528 51.344 52.037 -0.276 0.000 0.867 258 A CB 0.329 18.876 19.000 -0.756 0.000 1.137 258 A HN 0.741 nan 8.150 nan 0.000 0.527 259 H N 1.497 120.484 119.070 -0.138 0.000 2.821 259 H HA 0.661 5.219 4.556 0.003 0.000 0.373 259 H C -1.989 173.267 175.328 -0.120 0.000 1.165 259 H CA -1.192 54.775 56.048 -0.134 0.000 1.154 259 H CB 1.024 30.676 29.762 -0.185 0.000 1.765 259 H HN 0.380 nan 8.280 nan 0.000 0.549 260 L N 2.985 124.252 121.223 0.074 0.000 2.307 260 L HA 0.283 4.624 4.340 0.002 0.000 0.284 260 L C -0.577 176.376 176.870 0.139 0.000 1.023 260 L CA -0.798 54.118 54.840 0.127 0.000 0.810 260 L CB 0.441 42.570 42.059 0.117 0.000 1.231 260 L HN 0.622 nan 8.230 nan 0.000 0.423 261 Y N 2.250 122.752 120.300 0.336 0.000 2.397 261 Y HA 0.071 4.622 4.550 0.002 0.000 0.335 261 Y C 1.453 177.440 175.900 0.146 0.000 1.213 261 Y CA -0.024 58.201 58.100 0.209 0.000 1.391 261 Y CB 0.724 39.272 38.460 0.148 0.000 1.293 261 Y HN 0.315 nan 8.280 nan 0.000 0.557 262 V N 1.725 121.817 119.914 0.296 0.000 3.510 262 V HA -0.163 3.958 4.120 0.002 0.000 0.270 262 V C 0.676 176.847 176.094 0.128 0.000 1.201 262 V CA 1.514 63.975 62.300 0.269 0.000 1.166 262 V CB -1.310 30.720 31.823 0.345 0.000 0.825 262 V HN 0.867 nan 8.190 nan 0.000 0.484 263 N N -1.535 117.176 118.700 0.018 0.000 2.235 263 N HA 0.057 4.799 4.740 0.002 0.000 0.231 263 N C 0.643 176.025 175.510 -0.213 0.000 1.177 263 N CA -0.254 52.737 53.050 -0.099 0.000 0.874 263 N CB -0.075 38.333 38.487 -0.132 0.000 1.097 263 N HN 0.546 nan 8.380 nan 0.000 0.518 264 H N -0.242 118.887 119.070 0.097 0.000 2.510 264 H HA 0.330 4.888 4.556 0.002 0.000 0.266 264 H C 1.006 176.241 175.328 -0.155 0.000 1.146 264 H CA -0.392 55.636 56.048 -0.033 0.000 0.993 264 H CB 0.634 30.438 29.762 0.070 0.000 1.727 264 H HN 0.105 nan 8.280 nan 0.000 0.590 265 L N -0.067 121.154 121.223 -0.004 0.000 2.072 265 L HA -0.112 4.229 4.340 0.002 0.000 0.205 265 L C 1.648 178.452 176.870 -0.110 0.000 1.079 265 L CA 1.137 55.938 54.840 -0.066 0.000 0.752 265 L CB -0.031 41.995 42.059 -0.054 0.000 0.906 265 L HN 0.415 nan 8.230 nan 0.000 0.436 266 D N -0.325 120.021 120.400 -0.089 0.000 2.137 266 D HA -0.139 4.502 4.640 0.002 0.000 0.202 266 D C 2.242 178.465 176.300 -0.128 0.000 0.970 266 D CA 0.929 54.877 54.000 -0.085 0.000 0.837 266 D CB 0.064 40.837 40.800 -0.045 0.000 0.981 266 D HN 0.262 nan 8.370 nan 0.000 0.475 267 Q N 0.552 120.234 119.800 -0.197 0.000 2.045 267 Q HA -0.167 4.175 4.340 0.002 0.000 0.206 267 Q C 2.115 177.864 176.000 -0.419 0.000 0.991 267 Q CA 1.017 56.623 55.803 -0.328 0.000 0.851 267 Q CB -0.226 28.161 28.738 -0.585 0.000 0.911 267 Q HN 0.217 nan 8.270 nan 0.000 0.418 268 I N 0.534 120.771 120.570 -0.554 0.000 2.202 268 I HA -0.226 3.945 4.170 0.002 0.000 0.242 268 I C 1.931 177.965 176.117 -0.139 0.000 1.091 268 I CA 1.535 62.649 61.300 -0.309 0.000 1.368 268 I CB -0.442 37.411 38.000 -0.245 0.000 1.058 268 I HN 0.090 nan 8.210 nan 0.000 0.410 269 K N 0.428 120.743 120.400 -0.141 0.000 2.032 269 K HA -0.320 4.001 4.320 0.002 0.000 0.218 269 K C 2.181 178.739 176.600 -0.070 0.000 1.054 269 K CA 2.416 58.644 56.287 -0.098 0.000 0.941 269 K CB -0.416 32.028 32.500 -0.094 0.000 0.720 269 K HN 0.554 nan 8.250 nan 0.000 0.449 270 E N 0.382 120.544 120.200 -0.063 0.000 2.118 270 E HA -0.323 4.028 4.350 0.002 0.000 0.195 270 E C 2.073 178.657 176.600 -0.026 0.000 0.992 270 E CA 1.586 57.966 56.400 -0.033 0.000 0.804 270 E CB -0.086 29.604 29.700 -0.016 0.000 0.741 270 E HN 0.450 nan 8.360 nan 0.000 0.458 271 Q N -0.263 119.527 119.800 -0.016 0.000 2.230 271 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 271 Q C 1.989 177.970 176.000 -0.031 0.000 0.963 271 Q CA 0.594 56.402 55.803 0.009 0.000 0.866 271 Q CB 0.108 28.924 28.738 0.131 0.000 0.931 271 Q HN 0.303 nan 8.270 nan 0.000 0.452 272 L N 0.843 122.046 121.223 -0.034 0.000 2.362 272 L HA -0.085 4.256 4.340 0.002 0.000 0.219 272 L C 2.227 179.065 176.870 -0.054 0.000 1.134 272 L CA 1.710 56.522 54.840 -0.046 0.000 0.807 272 L CB -0.771 41.252 42.059 -0.059 0.000 0.927 272 L HN 0.302 nan 8.230 nan 0.000 0.447 273 S N -1.623 114.042 115.700 -0.057 0.000 2.603 273 S HA 0.087 4.559 4.470 0.002 0.000 0.220 273 S C 0.935 175.498 174.600 -0.063 0.000 0.967 273 S CA -0.277 57.896 58.200 -0.045 0.000 0.920 273 S CB 0.012 63.198 63.200 -0.024 0.000 0.773 273 S HN 0.313 nan 8.310 nan 0.000 0.529 274 R N 0.117 120.529 120.500 -0.146 0.000 2.828 274 R HA 0.613 4.954 4.340 0.002 0.000 0.264 274 R C -0.990 175.189 176.300 -0.202 0.000 1.022 274 R CA -0.526 55.392 56.100 -0.304 0.000 1.021 274 R CB 1.435 31.240 30.300 -0.826 0.000 1.163 274 R HN 0.016 nan 8.270 nan 0.000 0.494 275 T N 3.168 117.659 114.554 -0.104 0.000 2.977 275 T HA 0.279 4.630 4.350 0.002 0.000 0.346 275 T C -2.418 172.356 174.700 0.124 0.000 1.140 275 T CA -1.503 60.627 62.100 0.050 0.000 1.040 275 T CB 1.181 70.118 68.868 0.115 0.000 1.046 275 T HN 0.312 nan 8.240 nan 0.000 0.494 276 P HA -0.005 nan 4.420 nan 0.000 0.269 276 P C 0.067 177.449 177.300 0.136 0.000 1.185 276 P CA 0.039 63.210 63.100 0.118 0.000 0.769 276 P CB 0.643 32.400 31.700 0.095 0.000 0.809 277 R N 1.756 122.336 120.500 0.134 0.000 2.923 277 R HA 0.596 4.938 4.340 0.002 0.000 0.252 277 R C -2.607 173.743 176.300 0.083 0.000 1.130 277 R CA -2.306 53.852 56.100 0.096 0.000 1.043 277 R CB -1.052 29.293 30.300 0.075 0.000 1.205 277 R HN 0.215 nan 8.270 nan 0.000 0.495 278 P HA -0.006 nan 4.420 nan 0.000 0.265 278 P C -0.682 176.669 177.300 0.086 0.000 1.187 278 P CA 0.340 63.480 63.100 0.068 0.000 0.766 278 P CB 0.352 32.083 31.700 0.052 0.000 0.820 279 A N 5.057 127.933 122.820 0.094 0.000 2.371 279 A HA 0.444 4.766 4.320 0.002 0.000 0.257 279 A C -1.918 175.732 177.584 0.110 0.000 1.089 279 A CA -1.120 50.984 52.037 0.113 0.000 0.794 279 A CB -0.888 18.175 19.000 0.104 0.000 1.029 279 A HN 0.427 nan 8.150 nan 0.000 0.488 280 P HA 0.227 nan 4.420 nan 0.000 0.270 280 P C -0.202 177.133 177.300 0.059 0.000 1.223 280 P CA 0.146 63.297 63.100 0.085 0.000 0.785 280 P CB 0.540 32.277 31.700 0.063 0.000 0.923 281 T N -0.764 113.789 114.554 -0.002 0.000 2.829 281 T HA 0.539 4.891 4.350 0.002 0.000 0.280 281 T C -0.317 174.297 174.700 -0.144 0.000 0.999 281 T CA -0.860 61.227 62.100 -0.022 0.000 0.983 281 T CB 0.896 69.770 68.868 0.010 0.000 0.968 281 T HN 0.173 nan 8.240 nan 0.000 0.446 282 L N 2.186 123.265 121.223 -0.240 0.000 2.399 282 L HA 0.622 4.964 4.340 0.002 0.000 0.266 282 L C -0.273 176.437 176.870 -0.265 0.000 1.114 282 L CA -0.003 54.601 54.840 -0.393 0.000 0.804 282 L CB 1.341 42.990 42.059 -0.683 0.000 1.146 282 L HN 0.671 nan 8.230 nan 0.000 0.451 283 Q N 3.034 122.702 119.800 -0.219 0.000 2.285 283 Q HA 0.519 4.860 4.340 0.002 0.000 0.269 283 Q C -1.708 174.205 176.000 -0.145 0.000 1.030 283 Q CA -0.527 55.188 55.803 -0.148 0.000 0.788 283 Q CB 2.197 30.878 28.738 -0.096 0.000 1.266 283 Q HN 0.398 nan 8.270 nan 0.000 0.438 284 L N 2.437 123.558 121.223 -0.170 0.000 2.365 284 L HA 0.412 4.753 4.340 0.002 0.000 0.273 284 L C 0.096 176.854 176.870 -0.187 0.000 1.000 284 L CA -0.644 54.074 54.840 -0.205 0.000 0.819 284 L CB 1.554 43.362 42.059 -0.419 0.000 1.284 284 L HN 0.539 nan 8.230 nan 0.000 0.418 285 N N 4.697 123.331 118.700 -0.110 0.000 2.359 285 N HA 0.008 4.750 4.740 0.002 0.000 0.261 285 N C -1.989 173.533 175.510 0.021 0.000 1.267 285 N CA -0.694 52.321 53.050 -0.057 0.000 0.864 285 N CB 1.015 39.441 38.487 -0.102 0.000 1.063 285 N HN 0.349 nan 8.380 nan 0.000 0.474 286 P HA 0.164 nan 4.420 nan 0.000 0.257 286 P C -0.528 176.867 177.300 0.160 0.000 1.281 286 P CA 0.449 63.618 63.100 0.116 0.000 0.826 286 P CB 0.397 32.148 31.700 0.085 0.000 1.237 287 D N -0.510 119.976 120.400 0.143 0.000 3.007 287 D HA 0.153 4.795 4.640 0.002 0.000 0.363 287 D C -0.549 175.891 176.300 0.233 0.000 1.474 287 D CA -0.220 53.931 54.000 0.251 0.000 0.767 287 D CB -0.014 40.903 40.800 0.196 0.000 1.227 287 D HN -0.137 nan 8.370 nan 0.000 0.471 288 K N -0.189 120.316 120.400 0.175 0.000 2.270 288 K HA 0.425 4.746 4.320 0.002 0.000 0.255 288 K C 0.101 176.834 176.600 0.221 0.000 0.936 288 K CA -0.534 55.887 56.287 0.223 0.000 0.809 288 K CB 1.016 33.556 32.500 0.068 0.000 1.131 288 K HN 0.099 nan 8.250 nan 0.000 0.427 289 H N 0.880 120.056 119.070 0.175 0.000 3.440 289 H HA 0.026 4.584 4.556 0.002 0.000 0.259 289 H C -0.663 174.660 175.328 -0.007 0.000 1.120 289 H CA -0.181 55.854 56.048 -0.022 0.000 1.191 289 H CB 1.106 30.781 29.762 -0.145 0.000 1.537 289 H HN 0.639 nan 8.280 nan 0.000 0.547 290 D N 2.369 122.891 120.400 0.203 0.000 2.392 290 D HA 0.027 4.668 4.640 0.002 0.000 0.228 290 D C 1.286 177.634 176.300 0.080 0.000 1.074 290 D CA -0.602 53.436 54.000 0.063 0.000 0.838 290 D CB 0.964 41.803 40.800 0.065 0.000 1.067 290 D HN 0.341 nan 8.370 nan 0.000 0.511 291 I N -0.913 119.486 120.570 -0.284 0.000 2.916 291 I HA -0.087 4.084 4.170 0.002 0.000 0.267 291 I C 0.349 176.480 176.117 0.023 0.000 1.263 291 I CA 0.290 61.295 61.300 -0.491 0.000 1.471 291 I CB -0.457 37.160 38.000 -0.637 0.000 1.089 291 I HN 0.015 nan 8.210 nan 0.000 0.468 292 F N 2.257 122.290 119.950 0.138 0.000 2.456 292 F HA -0.024 4.504 4.527 0.002 0.000 0.298 292 F C 1.743 177.718 175.800 0.291 0.000 1.104 292 F CA 0.940 59.069 58.000 0.216 0.000 1.435 292 F CB -0.667 38.423 39.000 0.150 0.000 1.078 292 F HN 0.277 nan 8.300 nan 0.000 0.546 293 D N -1.099 119.576 120.400 0.459 0.000 2.463 293 D HA 0.018 4.660 4.640 0.002 0.000 0.224 293 D C -0.041 176.509 176.300 0.417 0.000 1.174 293 D CA -0.024 54.175 54.000 0.332 0.000 0.829 293 D CB -0.300 40.639 40.800 0.232 0.000 0.993 293 D HN -0.172 nan 8.370 nan 0.000 0.497 294 F N 0.963 121.071 119.950 0.264 0.000 2.410 294 F HA 0.358 4.886 4.527 0.002 0.000 0.334 294 F C 0.912 176.861 175.800 0.249 0.000 1.134 294 F CA -0.594 57.527 58.000 0.201 0.000 1.227 294 F CB 1.049 40.137 39.000 0.146 0.000 1.194 294 F HN -0.052 nan 8.300 nan 0.000 0.571 295 D N 0.902 121.400 120.400 0.162 0.000 2.566 295 D HA 0.292 4.934 4.640 0.002 0.000 0.254 295 D C 1.024 177.358 176.300 0.058 0.000 1.090 295 D CA -0.509 53.597 54.000 0.177 0.000 1.034 295 D CB 1.177 42.069 40.800 0.154 0.000 1.434 295 D HN 0.228 nan 8.370 nan 0.000 0.509 296 M N 0.662 120.295 119.600 0.055 0.000 2.151 296 M HA -0.180 4.301 4.480 0.002 0.000 0.256 296 M C 1.500 177.780 176.300 -0.033 0.000 1.072 296 M CA 1.733 57.032 55.300 -0.001 0.000 1.090 296 M CB -1.348 31.262 32.600 0.016 0.000 1.294 296 M HN 0.450 nan 8.290 nan 0.000 0.415 297 K N 0.439 120.814 120.400 -0.042 0.000 2.519 297 K HA -0.094 4.227 4.320 0.002 0.000 0.196 297 K C 1.088 177.628 176.600 -0.099 0.000 1.041 297 K CA 0.795 57.047 56.287 -0.058 0.000 0.954 297 K CB -0.668 31.801 32.500 -0.051 0.000 0.774 297 K HN 0.490 nan 8.250 nan 0.000 0.480 298 D N 0.425 120.730 120.400 -0.159 0.000 2.348 298 D HA 0.079 4.721 4.640 0.002 0.000 0.211 298 D C 0.374 176.621 176.300 -0.089 0.000 0.998 298 D CA 0.378 54.208 54.000 -0.282 0.000 0.873 298 D CB 0.424 40.719 40.800 -0.842 0.000 0.925 298 D HN 0.212 nan 8.370 nan 0.000 0.524 299 I N 0.936 121.497 120.570 -0.015 0.000 2.447 299 I HA 0.240 4.411 4.170 0.002 0.000 0.287 299 I C -0.280 175.836 176.117 -0.002 0.000 1.023 299 I CA -0.623 60.685 61.300 0.013 0.000 1.083 299 I CB 1.941 39.964 38.000 0.038 0.000 1.245 299 I HN -0.493 nan 8.210 nan 0.000 0.434 300 K N 5.712 126.096 120.400 -0.027 0.000 2.345 300 K HA 0.570 4.891 4.320 0.002 0.000 0.255 300 K C -1.281 175.271 176.600 -0.080 0.000 0.934 300 K CA -0.973 55.303 56.287 -0.020 0.000 0.801 300 K CB 2.888 35.366 32.500 -0.037 0.000 1.137 300 K HN 0.303 nan 8.250 nan 0.000 0.424 301 L N 4.502 125.678 121.223 -0.079 0.000 2.265 301 L HA 0.338 4.679 4.340 0.002 0.000 0.288 301 L C -1.199 175.589 176.870 -0.136 0.000 1.058 301 L CA -0.173 54.504 54.840 -0.272 0.000 0.809 301 L CB 0.447 42.187 42.059 -0.531 0.000 1.179 301 L HN 0.507 nan 8.230 nan 0.000 0.429 302 L N 6.221 127.371 121.223 -0.122 0.000 2.287 302 L HA 0.432 4.773 4.340 0.002 0.000 0.287 302 L C 0.128 176.991 176.870 -0.012 0.000 1.022 302 L CA -0.665 54.145 54.840 -0.050 0.000 0.814 302 L CB 0.869 42.901 42.059 -0.045 0.000 1.217 302 L HN 0.842 nan 8.230 nan 0.000 0.420 303 N N 1.706 120.416 118.700 0.016 0.000 2.814 303 N HA -0.264 4.478 4.740 0.002 0.000 0.247 303 N C -0.923 174.632 175.510 0.075 0.000 1.089 303 N CA 0.172 53.240 53.050 0.029 0.000 0.682 303 N CB -1.301 37.197 38.487 0.019 0.000 0.970 303 N HN 0.475 nan 8.380 nan 0.000 0.554 304 Y N 2.076 122.340 120.300 -0.060 0.000 2.383 304 Y HA 0.425 4.976 4.550 0.002 0.000 0.344 304 Y C -0.423 175.456 175.900 -0.035 0.000 0.986 304 Y CA -1.182 56.883 58.100 -0.060 0.000 1.175 304 Y CB 0.796 39.194 38.460 -0.103 0.000 1.152 304 Y HN 0.150 nan 8.280 nan 0.000 0.511 305 D N 9.342 129.533 120.400 -0.349 0.000 2.400 305 D HA 0.297 4.938 4.640 0.002 0.000 0.272 305 D C -3.173 172.882 176.300 -0.407 0.000 1.220 305 D CA -1.948 51.846 54.000 -0.344 0.000 0.897 305 D CB 1.207 41.913 40.800 -0.157 0.000 1.134 305 D HN 0.302 nan 8.370 nan 0.000 0.507 306 P HA 0.251 nan 4.420 nan 0.000 0.286 306 P C -0.248 176.981 177.300 -0.118 0.000 1.261 306 P CA -0.439 62.452 63.100 -0.349 0.000 0.821 306 P CB 0.975 32.371 31.700 -0.507 0.000 1.013 307 Y N 1.919 122.157 120.300 -0.103 0.000 2.469 307 Y HA 0.079 4.630 4.550 0.002 0.000 0.353 307 Y C -1.365 174.513 175.900 -0.036 0.000 1.269 307 Y CA -0.742 57.331 58.100 -0.045 0.000 1.504 307 Y CB -1.132 37.327 38.460 -0.002 0.000 1.369 307 Y HN 0.352 nan 8.280 nan 0.000 0.654 308 P HA 0.188 nan 4.420 nan 0.000 0.274 308 P C -1.173 176.194 177.300 0.111 0.000 1.246 308 P CA -0.367 62.788 63.100 0.093 0.000 0.795 308 P CB 0.502 32.250 31.700 0.080 0.000 1.006 309 A N 1.603 124.474 122.820 0.084 0.000 2.448 309 A HA 0.305 4.627 4.320 0.002 0.000 0.239 309 A C -0.141 177.512 177.584 0.114 0.000 1.080 309 A CA 0.460 52.549 52.037 0.087 0.000 0.779 309 A CB -0.746 18.294 19.000 0.066 0.000 1.026 309 A HN 0.436 nan 8.150 nan 0.000 0.499 310 I N 1.179 121.836 120.570 0.145 0.000 2.447 310 I HA 0.243 4.414 4.170 0.002 0.000 0.287 310 I C 0.134 176.378 176.117 0.212 0.000 1.023 310 I CA -0.343 61.082 61.300 0.209 0.000 1.083 310 I CB 2.033 40.244 38.000 0.352 0.000 1.245 310 I HN 0.737 nan 8.210 nan 0.000 0.434 311 K N 5.480 125.981 120.400 0.170 0.000 2.295 311 K HA 0.849 5.170 4.320 0.002 0.000 0.270 311 K C -0.396 176.344 176.600 0.234 0.000 1.011 311 K CA -0.555 55.828 56.287 0.160 0.000 0.953 311 K CB 1.028 33.595 32.500 0.111 0.000 0.956 311 K HN 0.646 nan 8.250 nan 0.000 0.477 312 A N 1.694 124.657 122.820 0.239 0.000 2.581 312 A HA 0.416 4.737 4.320 0.002 0.000 0.294 312 A C -2.766 174.994 177.584 0.292 0.000 1.035 312 A CA -1.285 50.948 52.037 0.327 0.000 0.684 312 A CB 0.183 19.527 19.000 0.574 0.000 1.282 312 A HN 0.699 nan 8.150 nan 0.000 0.417 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P CA 0.000 63.250 63.100 0.250 0.000 0.800 313 P CB 0.000 31.758 31.700 0.096 0.000 0.726