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 2r1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.016 0.000 2.045 1 D CA 0.000 54.011 54.000 0.019 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 0.789 121.369 120.570 0.017 0.000 2.390 2 I HA 0.345 4.905 4.170 0.649 0.000 0.283 2 I C -0.332 175.791 176.117 0.011 0.000 1.016 2 I CA -1.112 60.193 61.300 0.008 0.000 1.151 2 I CB 1.768 39.771 38.000 0.005 0.000 1.293 2 I HN 0.104 nan 8.210 nan 0.000 0.458 3 V N 7.078 127.000 119.914 0.014 0.000 2.461 3 V HA 0.347 4.856 4.120 0.649 0.000 0.275 3 V C 0.394 176.504 176.094 0.027 0.000 1.047 3 V CA -0.264 62.050 62.300 0.023 0.000 0.955 3 V CB 1.246 33.084 31.823 0.026 0.000 0.988 3 V HN 0.578 nan 8.190 nan 0.000 0.471 4 M N 4.018 123.638 119.600 0.034 0.000 2.294 4 M HA 0.529 5.398 4.480 0.649 0.000 0.335 4 M C -0.352 175.986 176.300 0.062 0.000 1.079 4 M CA -0.098 55.225 55.300 0.037 0.000 0.982 4 M CB 1.488 34.098 32.600 0.015 0.000 1.651 4 M HN 0.556 nan 8.290 nan 0.000 0.437 5 S N 2.527 118.269 115.700 0.070 0.000 2.538 5 S HA 0.628 5.487 4.470 0.649 0.000 0.288 5 S C -0.709 173.952 174.600 0.101 0.000 1.108 5 S CA -0.839 57.411 58.200 0.083 0.000 0.971 5 S CB 2.566 65.809 63.200 0.071 0.000 1.041 5 S HN 0.592 nan 8.310 nan 0.000 0.483 6 Q N 0.936 120.804 119.800 0.113 0.000 2.348 6 Q HA 0.775 5.505 4.340 0.649 0.000 0.271 6 Q C -0.963 175.111 176.000 0.123 0.000 1.067 6 Q CA -0.696 55.192 55.803 0.142 0.000 0.839 6 Q CB 2.233 31.070 28.738 0.164 0.000 1.354 6 Q HN 0.582 nan 8.270 nan 0.000 0.447 7 S N 1.120 116.902 115.700 0.137 0.000 2.536 7 S HA 0.637 5.496 4.470 0.649 0.000 0.271 7 S C -2.703 171.958 174.600 0.102 0.000 1.134 7 S CA -1.448 56.813 58.200 0.102 0.000 0.897 7 S CB 1.548 64.799 63.200 0.084 0.000 1.094 7 S HN 0.363 nan 8.310 nan 0.000 0.473 8 P HA 0.335 nan 4.420 nan 0.000 0.279 8 P C 0.297 177.637 177.300 0.066 0.000 1.282 8 P CA -0.367 62.769 63.100 0.060 0.000 0.788 8 P CB 0.608 32.335 31.700 0.045 0.000 1.139 9 S N -0.818 114.914 115.700 0.055 0.000 2.368 9 S HA -0.014 4.845 4.470 0.649 0.000 0.224 9 S C 1.052 175.682 174.600 0.050 0.000 1.029 9 S CA 1.241 59.472 58.200 0.052 0.000 0.988 9 S CB -0.415 62.811 63.200 0.043 0.000 0.838 9 S HN 0.795 nan 8.310 nan 0.000 0.462 10 S N -0.040 115.689 115.700 0.049 0.000 2.565 10 S HA 0.752 5.612 4.470 0.649 0.000 0.269 10 S C -1.104 173.526 174.600 0.050 0.000 1.153 10 S CA -1.170 57.062 58.200 0.054 0.000 0.835 10 S CB 1.724 64.953 63.200 0.049 0.000 1.122 10 S HN 0.496 nan 8.310 nan 0.000 0.462 11 L N -1.780 119.478 121.223 0.058 0.000 2.838 11 L HA 1.031 5.761 4.340 0.649 0.000 0.266 11 L C -1.430 175.481 176.870 0.067 0.000 1.040 11 L CA -1.296 53.575 54.840 0.051 0.000 0.906 11 L CB 1.158 43.238 42.059 0.034 0.000 1.501 11 L HN 1.157 nan 8.230 nan 0.000 0.407 12 A N 1.100 123.960 122.820 0.067 0.000 2.371 12 A HA 0.865 5.574 4.320 0.649 0.000 0.311 12 A C -1.352 176.264 177.584 0.053 0.000 1.068 12 A CA -0.630 51.457 52.037 0.084 0.000 0.744 12 A CB 2.048 21.127 19.000 0.132 0.000 1.239 12 A HN 0.997 nan 8.150 nan 0.000 0.435 13 V N 1.877 121.813 119.914 0.036 0.000 2.841 13 V HA 0.650 5.160 4.120 0.649 0.000 0.310 13 V C -0.023 176.066 176.094 -0.008 0.000 1.090 13 V CA -0.366 61.937 62.300 0.006 0.000 0.930 13 V CB 2.486 34.297 31.823 -0.019 0.000 1.014 13 V HN 1.023 nan 8.190 nan 0.000 0.425 14 S N 3.901 119.589 115.700 -0.019 0.000 2.601 14 S HA 0.675 5.534 4.470 0.649 0.000 0.271 14 S C 0.324 174.896 174.600 -0.046 0.000 1.305 14 S CA 0.096 58.274 58.200 -0.038 0.000 1.022 14 S CB 1.425 64.605 63.200 -0.033 0.000 0.940 14 S HN 1.381 nan 8.310 nan 0.000 0.525 15 A N 1.227 124.014 122.820 -0.055 0.000 2.565 15 A HA 0.469 5.178 4.320 0.649 0.000 0.237 15 A C 1.538 179.091 177.584 -0.051 0.000 1.053 15 A CA 0.387 52.392 52.037 -0.053 0.000 0.755 15 A CB -1.063 17.905 19.000 -0.053 0.000 0.980 15 A HN 1.808 nan 8.150 nan 0.000 0.506 16 G N 1.379 110.144 108.800 -0.057 0.000 2.217 16 G HA2 -0.204 4.145 3.960 0.649 0.000 0.246 16 G HA3 -0.204 4.145 3.960 0.649 0.000 0.246 16 G C 0.116 174.979 174.900 -0.062 0.000 0.990 16 G CA 0.610 45.676 45.100 -0.057 0.000 0.627 16 G HN 0.884 nan 8.290 nan 0.000 0.522 17 E N 0.054 120.216 120.200 -0.063 0.000 2.267 17 E HA 0.564 5.303 4.350 0.649 0.000 0.258 17 E C 0.064 176.613 176.600 -0.086 0.000 1.074 17 E CA -0.799 55.563 56.400 -0.063 0.000 0.915 17 E CB 1.127 30.798 29.700 -0.049 0.000 1.186 17 E HN 0.195 nan 8.360 nan 0.000 0.439 18 K N 0.782 121.132 120.400 -0.083 0.000 2.110 18 K HA 0.387 5.096 4.320 0.649 0.000 0.263 18 K C -1.319 175.216 176.600 -0.108 0.000 0.975 18 K CA -0.440 55.783 56.287 -0.107 0.000 0.895 18 K CB 1.154 33.598 32.500 -0.093 0.000 1.060 18 K HN 0.191 nan 8.250 nan 0.000 0.448 19 V N 2.603 122.429 119.914 -0.146 0.000 2.540 19 V HA 0.350 4.859 4.120 0.649 0.000 0.302 19 V C -0.741 175.254 176.094 -0.165 0.000 1.035 19 V CA -0.709 61.502 62.300 -0.148 0.000 0.873 19 V CB 2.027 33.737 31.823 -0.189 0.000 0.992 19 V HN 0.879 nan 8.190 nan 0.000 0.428 20 T N 6.662 121.141 114.554 -0.125 0.000 2.841 20 T HA 0.734 5.473 4.350 0.649 0.000 0.285 20 T C -0.424 174.221 174.700 -0.092 0.000 0.991 20 T CA -0.468 61.562 62.100 -0.117 0.000 0.966 20 T CB 1.233 70.058 68.868 -0.071 0.000 0.962 20 T HN 0.752 nan 8.240 nan 0.000 0.438 21 M N 0.796 120.329 119.600 -0.111 0.000 2.593 21 M HA 0.853 5.722 4.480 0.649 0.000 0.290 21 M C -0.839 175.517 176.300 0.093 0.000 1.244 21 M CA -0.942 54.350 55.300 -0.012 0.000 0.857 21 M CB 2.458 35.050 32.600 -0.013 0.000 1.738 21 M HN 0.519 nan 8.290 nan 0.000 0.461 22 S N 0.640 116.471 115.700 0.218 0.000 2.599 22 S HA 0.845 5.704 4.470 0.649 0.000 0.294 22 S C -1.130 173.706 174.600 0.394 0.000 1.094 22 S CA -0.735 57.643 58.200 0.297 0.000 0.931 22 S CB 1.961 65.263 63.200 0.170 0.000 1.093 22 S HN 1.106 nan 8.310 nan 0.000 0.488 23 c N 2.325 121.165 118.600 0.401 0.000 2.516 23 c HA 0.736 5.696 4.570 0.649 0.000 0.338 23 c C -0.908 173.349 174.090 0.278 0.000 1.132 23 c CA -0.420 56.075 56.329 0.276 0.000 1.310 23 c CB 0.401 42.961 42.510 0.083 0.000 1.898 23 c HN 1.124 nan 8.230 nan 0.000 0.452 24 K N 3.876 124.385 120.400 0.182 0.000 2.221 24 K HA 0.685 5.394 4.320 0.649 0.000 0.258 24 K C -0.575 176.105 176.600 0.134 0.000 0.944 24 K CA -0.036 56.346 56.287 0.158 0.000 0.823 24 K CB 1.725 34.282 32.500 0.096 0.000 1.113 24 K HN 0.741 nan 8.250 nan 0.000 0.431 25 S N 1.075 116.864 115.700 0.148 0.000 2.537 25 S HA 0.159 5.018 4.470 0.649 0.000 0.301 25 S C 0.831 175.458 174.600 0.044 0.000 1.092 25 S CA -0.541 57.711 58.200 0.086 0.000 1.048 25 S CB 1.347 64.610 63.200 0.104 0.000 1.053 25 S HN 0.705 nan 8.310 nan 0.000 0.501 26 S N 2.522 118.232 115.700 0.018 0.000 2.522 26 S HA 0.059 4.919 4.470 0.649 0.000 0.227 26 S C 0.499 175.087 174.600 -0.019 0.000 0.986 26 S CA 0.129 58.331 58.200 0.004 0.000 0.929 26 S CB -0.381 62.822 63.200 0.005 0.000 0.769 26 S HN 0.815 nan 8.310 nan 0.000 0.529 27 Q N 0.712 120.487 119.800 -0.042 0.000 2.389 27 Q HA 0.538 5.267 4.340 0.649 0.000 0.277 27 Q C -0.923 174.996 176.000 -0.136 0.000 1.082 27 Q CA -0.675 55.072 55.803 -0.095 0.000 0.810 27 Q CB 1.814 30.480 28.738 -0.121 0.000 1.374 27 Q HN 0.103 nan 8.270 nan 0.000 0.422 28 S N 2.897 118.501 115.700 -0.160 0.000 2.552 28 S HA 0.155 5.014 4.470 0.649 0.000 0.289 28 S C 0.295 174.680 174.600 -0.358 0.000 1.304 28 S CA -0.023 58.081 58.200 -0.161 0.000 1.063 28 S CB -0.059 63.060 63.200 -0.135 0.000 0.848 28 S HN 0.538 nan 8.310 nan 0.000 0.499 29 L N 3.741 124.879 121.223 -0.143 0.000 2.718 29 L HA 0.453 5.183 4.340 0.649 0.000 0.166 29 L C 0.812 177.693 176.870 0.017 0.000 1.893 29 L CA -1.262 53.483 54.840 -0.159 0.000 2.845 29 L CB -0.383 41.713 42.059 0.061 0.000 2.993 29 L HN 0.609 nan 8.230 nan 0.000 0.684 30 K N 0.913 121.332 120.400 0.032 0.000 2.463 30 K HA -0.240 4.470 4.320 0.649 0.000 0.248 30 K C -0.628 176.129 176.600 0.261 0.000 1.085 30 K CA 0.737 57.067 56.287 0.072 0.000 1.110 30 K CB -0.398 32.013 32.500 -0.149 0.000 0.702 30 K HN 0.384 nan 8.250 nan 0.000 0.420 31 N N 1.440 120.339 118.700 0.332 0.000 2.434 31 N HA 0.105 5.234 4.740 0.649 0.000 0.272 31 N C -0.920 174.929 175.510 0.564 0.000 1.040 31 N CA -0.302 52.985 53.050 0.395 0.000 0.956 31 N CB 0.521 39.286 38.487 0.464 0.000 1.108 31 N HN 0.361 nan 8.380 nan 0.000 0.481 32 Y N 3.164 123.598 120.300 0.224 0.000 2.667 32 Y HA 0.206 5.145 4.550 0.649 0.000 0.340 32 Y C -0.154 175.737 175.900 -0.015 0.000 1.303 32 Y CA -0.623 57.594 58.100 0.195 0.000 1.769 32 Y CB 0.298 38.890 38.460 0.220 0.000 1.804 32 Y HN 0.256 nan 8.280 nan 0.000 0.451 33 L N 2.340 123.580 121.223 0.028 0.000 2.439 33 L HA 0.765 5.494 4.340 0.649 0.000 0.270 33 L C -1.274 175.469 176.870 -0.211 0.000 0.972 33 L CA -0.262 54.391 54.840 -0.312 0.000 0.836 33 L CB 1.443 42.937 42.059 -0.942 0.000 1.255 33 L HN 0.366 nan 8.230 nan 0.000 0.404 34 A N 4.297 126.975 122.820 -0.238 0.000 2.384 34 A HA 0.844 5.553 4.320 0.649 0.000 0.312 34 A C -2.072 175.313 177.584 -0.332 0.000 1.113 34 A CA -0.518 51.411 52.037 -0.180 0.000 0.779 34 A CB 1.131 20.053 19.000 -0.131 0.000 1.307 34 A HN 0.734 nan 8.150 nan 0.000 0.436 35 W N -0.088 121.082 121.300 -0.217 0.000 2.702 35 W HA 0.650 5.699 4.660 0.648 0.000 0.331 35 W C -1.266 175.033 176.519 -0.367 0.000 1.049 35 W CA 0.087 57.381 57.345 -0.084 0.000 1.230 35 W CB 1.509 30.987 29.460 0.031 0.000 1.408 35 W HN 0.594 nan 8.180 nan 0.000 0.492 36 Y N 1.346 121.913 120.300 0.446 0.000 2.429 36 Y HA 0.375 5.314 4.550 0.649 0.000 0.342 36 Y C 0.021 176.084 175.900 0.271 0.000 1.004 36 Y CA -1.280 57.004 58.100 0.308 0.000 1.075 36 Y CB 2.044 40.677 38.460 0.288 0.000 1.214 36 Y HN 0.283 nan 8.280 nan 0.000 0.455 37 Q N 2.865 122.783 119.800 0.197 0.000 2.322 37 Q HA 0.330 5.059 4.340 0.649 0.000 0.265 37 Q C -1.420 174.541 176.000 -0.065 0.000 0.985 37 Q CA -0.832 54.892 55.803 -0.133 0.000 0.849 37 Q CB 1.573 30.191 28.738 -0.201 0.000 1.274 37 Q HN 0.789 nan 8.270 nan 0.000 0.449 38 Q N 4.136 123.865 119.800 -0.119 0.000 2.401 38 Q HA 0.303 5.032 4.340 0.649 0.000 0.260 38 Q C -1.208 174.745 176.000 -0.077 0.000 1.034 38 Q CA -0.436 55.353 55.803 -0.023 0.000 0.737 38 Q CB 1.086 29.890 28.738 0.111 0.000 1.227 38 Q HN 0.497 nan 8.270 nan 0.000 0.488 39 K N 3.346 123.707 120.400 -0.066 0.000 2.168 39 K HA 0.322 5.031 4.320 0.649 0.000 0.258 39 K C -2.386 174.202 176.600 -0.019 0.000 1.010 39 K CA -1.720 54.538 56.287 -0.047 0.000 0.929 39 K CB 0.327 32.808 32.500 -0.032 0.000 0.998 39 K HN 0.409 nan 8.250 nan 0.000 0.479 40 P HA -0.048 nan 4.420 nan 0.000 0.264 40 P C 0.431 177.732 177.300 0.001 0.000 1.193 40 P CA 0.731 63.834 63.100 0.005 0.000 0.763 40 P CB 0.417 32.124 31.700 0.012 0.000 0.810 41 G N 1.658 110.460 108.800 0.004 0.000 2.168 41 G HA2 -0.266 4.083 3.960 0.649 0.000 0.263 41 G HA3 -0.266 4.083 3.960 0.649 0.000 0.263 41 G C 0.069 174.962 174.900 -0.011 0.000 0.977 41 G CA -0.003 45.095 45.100 -0.002 0.000 0.659 41 G HN 0.595 nan 8.290 nan 0.000 0.533 42 Q N -0.190 119.602 119.800 -0.013 0.000 2.306 42 Q HA 0.656 5.385 4.340 0.649 0.000 0.269 42 Q C 0.047 176.031 176.000 -0.027 0.000 1.053 42 Q CA -0.573 55.219 55.803 -0.019 0.000 0.879 42 Q CB 1.499 30.226 28.738 -0.018 0.000 1.344 42 Q HN 0.231 nan 8.270 nan 0.000 0.464 43 S N 1.729 117.410 115.700 -0.031 0.000 2.603 43 S HA 0.270 5.130 4.470 0.649 0.000 0.268 43 S C -2.242 172.339 174.600 -0.030 0.000 1.317 43 S CA -0.936 57.236 58.200 -0.046 0.000 1.012 43 S CB 0.097 63.270 63.200 -0.045 0.000 0.926 43 S HN 0.349 nan 8.310 nan 0.000 0.539 44 P HA 0.182 nan 4.420 nan 0.000 0.269 44 P C -0.658 176.692 177.300 0.083 0.000 1.209 44 P CA -0.179 62.933 63.100 0.021 0.000 0.776 44 P CB 0.398 32.056 31.700 -0.070 0.000 0.876 45 K N 2.665 123.155 120.400 0.150 0.000 2.397 45 K HA 0.379 5.088 4.320 0.649 0.000 0.253 45 K C -0.964 175.760 176.600 0.207 0.000 0.932 45 K CA -1.039 55.329 56.287 0.135 0.000 0.795 45 K CB 1.090 33.609 32.500 0.031 0.000 1.159 45 K HN 0.263 nan 8.250 nan 0.000 0.424 46 L N 5.572 126.903 121.223 0.180 0.000 2.455 46 L HA 0.094 4.824 4.340 0.649 0.000 0.272 46 L C 0.029 176.845 176.870 -0.090 0.000 1.174 46 L CA 0.647 55.458 54.840 -0.049 0.000 0.869 46 L CB 0.354 42.403 42.059 -0.017 0.000 1.130 46 L HN 0.865 nan 8.230 nan 0.000 0.474 47 L N 5.066 126.203 121.223 -0.143 0.000 2.519 47 L HA 0.330 5.059 4.340 0.649 0.000 0.194 47 L C -0.131 176.729 176.870 -0.018 0.000 1.072 47 L CA -0.021 54.761 54.840 -0.096 0.000 0.845 47 L CB 0.197 42.192 42.059 -0.107 0.000 1.138 47 L HN 0.446 nan 8.230 nan 0.000 0.487 48 I N -0.496 120.090 120.570 0.028 0.000 2.722 48 I HA 0.327 4.886 4.170 0.649 0.000 0.295 48 I C -1.125 175.053 176.117 0.101 0.000 1.161 48 I CA -0.663 60.683 61.300 0.077 0.000 1.032 48 I CB 1.828 39.940 38.000 0.187 0.000 1.244 48 I HN 0.034 nan 8.210 nan 0.000 0.421 49 Y N 1.483 121.762 120.300 -0.035 0.000 2.677 49 Y HA 0.609 5.548 4.550 0.649 0.000 0.334 49 Y C -0.688 175.257 175.900 0.075 0.000 1.154 49 Y CA -1.551 56.483 58.100 -0.111 0.000 1.070 49 Y CB 0.664 38.920 38.460 -0.341 0.000 1.294 49 Y HN 0.552 nan 8.280 nan 0.000 0.475 50 W N 1.360 122.731 121.300 0.119 0.000 5.950 50 W HA -0.257 4.792 4.660 0.649 0.000 0.383 50 W C 1.191 177.752 176.519 0.070 0.000 1.418 50 W CA 2.601 59.995 57.345 0.082 0.000 0.994 50 W CB -1.959 27.527 29.460 0.045 0.000 2.552 50 W HN 1.625 nan 8.180 nan 0.000 1.551 51 A N -2.254 120.723 122.820 0.261 0.000 2.617 51 A HA -0.420 4.289 4.320 0.649 0.000 0.236 51 A C 1.673 179.428 177.584 0.285 0.000 0.514 51 A CA 3.973 56.193 52.037 0.305 0.000 1.126 51 A CB -1.968 17.303 19.000 0.453 0.000 1.393 51 A HN 1.422 nan 8.150 nan 0.000 0.693 52 S N -2.710 113.099 115.700 0.182 0.000 2.787 52 S HA 0.395 5.254 4.470 0.649 0.000 0.255 52 S C 0.305 174.911 174.600 0.011 0.000 1.051 52 S CA 0.935 59.200 58.200 0.108 0.000 1.124 52 S CB 0.097 63.362 63.200 0.108 0.000 1.104 52 S HN 0.893 nan 8.310 nan 0.000 0.623 53 T N 3.784 118.279 114.554 -0.098 0.000 2.737 53 T HA 0.303 5.043 4.350 0.649 0.000 0.296 53 T C -0.158 174.361 174.700 -0.301 0.000 0.922 53 T CA -0.264 61.675 62.100 -0.268 0.000 1.079 53 T CB 0.581 69.130 68.868 -0.531 0.000 0.892 53 T HN 0.349 nan 8.240 nan 0.000 0.514 54 R N 3.051 123.481 120.500 -0.116 0.000 2.267 54 R HA 0.164 4.893 4.340 0.649 0.000 0.319 54 R C 0.207 176.508 176.300 0.001 0.000 1.067 54 R CA -0.593 55.486 56.100 -0.036 0.000 0.936 54 R CB 0.474 30.784 30.300 0.017 0.000 1.006 54 R HN 0.489 nan 8.270 nan 0.000 0.452 55 E N 2.396 122.632 120.200 0.061 0.000 2.415 55 E HA -0.024 4.715 4.350 0.649 0.000 0.262 55 E C -0.769 175.872 176.600 0.069 0.000 1.038 55 E CA 0.465 56.946 56.400 0.135 0.000 0.921 55 E CB 0.841 30.616 29.700 0.125 0.000 0.950 55 E HN 0.516 nan 8.360 nan 0.000 0.438 56 S N 2.320 118.063 115.700 0.071 0.000 2.546 56 S HA 0.348 5.207 4.470 0.649 0.000 0.290 56 S C 0.984 175.601 174.600 0.029 0.000 1.290 56 S CA 0.933 59.160 58.200 0.045 0.000 1.069 56 S CB 0.043 63.267 63.200 0.040 0.000 0.846 56 S HN 0.830 nan 8.310 nan 0.000 0.495 57 G N 2.222 111.038 108.800 0.027 0.000 2.194 57 G HA2 -0.226 4.123 3.960 0.649 0.000 0.236 57 G HA3 -0.226 4.123 3.960 0.649 0.000 0.236 57 G C 0.076 174.986 174.900 0.017 0.000 0.987 57 G CA -0.078 45.034 45.100 0.020 0.000 0.635 57 G HN 0.730 nan 8.290 nan 0.000 0.520 58 V N 2.685 122.609 119.914 0.015 0.000 2.498 58 V HA 0.427 4.936 4.120 0.649 0.000 0.279 58 V C -1.280 174.868 176.094 0.090 0.000 1.048 58 V CA -1.283 61.017 62.300 -0.001 0.000 0.967 58 V CB 1.241 33.033 31.823 -0.051 0.000 0.988 58 V HN 0.143 nan 8.190 nan 0.000 0.473 59 P HA 0.011 nan 4.420 nan 0.000 0.265 59 P C 0.506 177.953 177.300 0.245 0.000 1.187 59 P CA 0.167 63.407 63.100 0.232 0.000 0.766 59 P CB 0.480 32.382 31.700 0.337 0.000 0.820 60 D N 1.778 122.251 120.400 0.121 0.000 2.311 60 D HA -0.171 4.859 4.640 0.649 0.000 0.212 60 D C 1.758 178.077 176.300 0.033 0.000 0.972 60 D CA 0.731 54.775 54.000 0.074 0.000 0.887 60 D CB 0.093 40.913 40.800 0.033 0.000 0.915 60 D HN 0.315 nan 8.370 nan 0.000 0.497 61 R N -0.303 120.188 120.500 -0.014 0.000 2.237 61 R HA -0.077 4.652 4.340 0.649 0.000 0.219 61 R C -0.106 175.997 176.300 -0.328 0.000 1.080 61 R CA 0.410 56.391 56.100 -0.199 0.000 0.995 61 R CB -0.632 29.488 30.300 -0.299 0.000 0.875 61 R HN 0.158 nan 8.270 nan 0.000 0.462 62 F N 1.861 121.773 119.950 -0.064 0.000 2.411 62 F HA 0.308 5.224 4.527 0.648 0.000 0.355 62 F C 0.147 175.885 175.800 -0.103 0.000 1.117 62 F CA -0.157 57.783 58.000 -0.101 0.000 1.139 62 F CB 1.929 40.889 39.000 -0.066 0.000 1.120 62 F HN -0.218 nan 8.300 nan 0.000 0.493 63 T N 2.343 116.894 114.554 -0.006 0.000 2.879 63 T HA 0.564 5.303 4.350 0.649 0.000 0.290 63 T C 0.007 174.657 174.700 -0.083 0.000 0.993 63 T CA -0.902 61.181 62.100 -0.029 0.000 0.975 63 T CB 1.554 70.396 68.868 -0.044 0.000 0.981 63 T HN 0.778 nan 8.240 nan 0.000 0.439 64 G N 1.721 110.503 108.800 -0.031 0.000 2.371 64 G HA2 0.655 5.004 3.960 0.649 0.000 0.326 64 G HA3 0.655 5.004 3.960 0.649 0.000 0.326 64 G C -0.357 174.607 174.900 0.107 0.000 1.127 64 G CA -0.516 44.590 45.100 0.010 0.000 0.885 64 G HN 0.874 nan 8.290 nan 0.000 0.477 65 S N -0.057 115.745 115.700 0.169 0.000 2.705 65 S HA 0.959 5.818 4.470 0.649 0.000 0.280 65 S C 0.043 174.786 174.600 0.239 0.000 1.174 65 S CA -0.017 58.281 58.200 0.163 0.000 0.823 65 S CB 1.631 64.872 63.200 0.067 0.000 1.162 65 S HN 2.546 nan 8.310 nan 0.000 0.487 66 G N -0.259 108.607 108.800 0.111 0.000 2.525 66 G HA2 0.402 4.751 3.960 0.649 0.000 0.685 66 G HA3 0.402 4.751 3.960 0.649 0.000 0.685 66 G C -0.516 174.303 174.900 -0.134 0.000 1.290 66 G CA -0.107 44.951 45.100 -0.069 0.000 0.915 66 G HN 1.909 nan 8.290 nan 0.000 0.548 67 S N -1.368 114.023 115.700 -0.515 0.000 2.578 67 S HA 0.799 5.658 4.470 0.649 0.000 0.272 67 S C 1.019 175.342 174.600 -0.460 0.000 1.145 67 S CA 1.325 59.346 58.200 -0.299 0.000 0.835 67 S CB 0.930 64.086 63.200 -0.074 0.000 1.104 67 S HN 3.034 nan 8.310 nan 0.000 0.458 68 G N 2.354 111.089 108.800 -0.109 0.000 2.687 68 G HA2 -0.351 3.999 3.960 0.649 0.000 0.303 68 G HA3 -0.351 3.999 3.960 0.649 0.000 0.303 68 G C 0.976 175.865 174.900 -0.018 0.000 1.209 68 G CA 1.562 46.628 45.100 -0.058 0.000 0.968 68 G HN 1.982 nan 8.290 nan 0.000 0.549 69 T N -1.779 112.700 114.554 -0.126 0.000 3.069 69 T HA 0.434 5.174 4.350 0.649 0.000 0.252 69 T C 0.181 174.833 174.700 -0.081 0.000 1.053 69 T CA 1.158 63.251 62.100 -0.012 0.000 0.964 69 T CB 0.463 69.318 68.868 -0.022 0.000 1.005 69 T HN 0.543 nan 8.240 nan 0.000 0.532 70 D N 0.478 120.590 120.400 -0.480 0.000 2.863 70 D HA 0.513 5.542 4.640 0.649 0.000 0.245 70 D C -1.499 174.376 176.300 -0.708 0.000 1.211 70 D CA -0.345 53.450 54.000 -0.343 0.000 0.888 70 D CB 1.968 42.666 40.800 -0.170 0.000 1.483 70 D HN 0.187 nan 8.370 nan 0.000 0.533 71 F N 0.074 120.115 119.950 0.152 0.000 2.599 71 F HA 0.464 5.380 4.527 0.649 0.000 0.311 71 F C 0.291 176.301 175.800 0.350 0.000 1.076 71 F CA -0.515 57.637 58.000 0.254 0.000 0.937 71 F CB 2.538 41.710 39.000 0.286 0.000 1.282 71 F HN -0.062 nan 8.300 nan 0.000 0.460 72 T N 2.753 117.601 114.554 0.491 0.000 2.916 72 T HA 0.551 5.290 4.350 0.649 0.000 0.298 72 T C -1.778 172.877 174.700 -0.075 0.000 1.031 72 T CA -0.480 61.754 62.100 0.225 0.000 0.993 72 T CB 1.886 70.799 68.868 0.077 0.000 1.045 72 T HN 0.436 nan 8.240 nan 0.000 0.454 73 L N 3.032 123.929 121.223 -0.544 0.000 2.313 73 L HA 0.715 5.444 4.340 0.649 0.000 0.283 73 L C -0.493 176.101 176.870 -0.461 0.000 1.013 73 L CA 0.138 54.473 54.840 -0.842 0.000 0.816 73 L CB 1.509 42.590 42.059 -1.629 0.000 1.236 73 L HN 0.652 nan 8.230 nan 0.000 0.419 74 T N 6.415 120.775 114.554 -0.324 0.000 2.807 74 T HA 0.623 5.362 4.350 0.649 0.000 0.279 74 T C -0.255 174.269 174.700 -0.293 0.000 0.993 74 T CA -0.136 61.812 62.100 -0.252 0.000 0.970 74 T CB 0.935 69.703 68.868 -0.167 0.000 0.950 74 T HN 0.428 nan 8.240 nan 0.000 0.441 75 I N 3.560 123.927 120.570 -0.338 0.000 2.382 75 I HA 0.320 4.879 4.170 0.649 0.000 0.286 75 I C 0.861 176.780 176.117 -0.331 0.000 1.002 75 I CA -0.870 60.149 61.300 -0.470 0.000 1.135 75 I CB 1.547 39.195 38.000 -0.586 0.000 1.288 75 I HN 0.638 nan 8.210 nan 0.000 0.448 76 T N 0.781 115.157 114.554 -0.297 0.000 2.918 76 T HA 0.294 5.033 4.350 0.649 0.000 0.283 76 T C 0.609 175.186 174.700 -0.204 0.000 1.001 76 T CA -0.639 61.340 62.100 -0.203 0.000 1.041 76 T CB 1.379 70.158 68.868 -0.149 0.000 1.028 76 T HN 0.597 nan 8.240 nan 0.000 0.511 77 S N -0.332 115.282 115.700 -0.144 0.000 3.550 77 S HA -0.131 4.728 4.470 0.649 0.000 0.372 77 S C 0.332 174.849 174.600 -0.137 0.000 0.966 77 S CA 0.291 58.419 58.200 -0.119 0.000 1.229 77 S CB -2.015 61.126 63.200 -0.098 0.000 0.917 77 S HN 1.050 nan 8.310 nan 0.000 0.496 78 V N 1.274 121.100 119.914 -0.147 0.000 2.788 78 V HA 0.060 4.569 4.120 0.649 0.000 0.307 78 V C 0.651 176.695 176.094 -0.084 0.000 1.069 78 V CA 0.838 63.052 62.300 -0.143 0.000 1.173 78 V CB 1.067 32.817 31.823 -0.122 0.000 0.925 78 V HN 0.638 nan 8.190 nan 0.000 0.492 79 Q N 3.985 123.753 119.800 -0.055 0.000 2.351 79 Q HA 0.581 5.310 4.340 0.649 0.000 0.273 79 Q C 1.057 177.057 176.000 -0.001 0.000 1.077 79 Q CA -0.263 55.527 55.803 -0.022 0.000 0.843 79 Q CB 1.868 30.606 28.738 -0.001 0.000 1.367 79 Q HN 0.855 nan 8.270 nan 0.000 0.449 80 A N 1.441 124.254 122.820 -0.012 0.000 1.958 80 A HA -0.288 4.421 4.320 0.649 0.000 0.221 80 A C 1.689 179.279 177.584 0.011 0.000 1.178 80 A CA 2.362 54.389 52.037 -0.016 0.000 0.642 80 A CB -0.650 18.329 19.000 -0.035 0.000 0.816 80 A HN 0.890 nan 8.150 nan 0.000 0.453 81 E N -0.497 119.721 120.200 0.030 0.000 2.478 81 E HA -0.134 4.605 4.350 0.649 0.000 0.198 81 E C 0.360 177.022 176.600 0.103 0.000 1.046 81 E CA 0.963 57.394 56.400 0.051 0.000 0.870 81 E CB -0.242 29.491 29.700 0.054 0.000 0.818 81 E HN 0.480 nan 8.360 nan 0.000 0.527 82 D N 0.944 121.429 120.400 0.142 0.000 2.363 82 D HA -0.006 5.023 4.640 0.649 0.000 0.220 82 D C 0.525 176.978 176.300 0.255 0.000 0.994 82 D CA 0.079 54.238 54.000 0.266 0.000 0.890 82 D CB -0.127 40.826 40.800 0.255 0.000 0.906 82 D HN 0.234 nan 8.370 nan 0.000 0.530 83 L N 0.956 122.261 121.223 0.137 0.000 2.667 83 L HA 0.226 4.956 4.340 0.649 0.000 0.278 83 L C -0.158 176.755 176.870 0.072 0.000 1.217 83 L CA 0.364 55.267 54.840 0.106 0.000 0.935 83 L CB -0.145 41.938 42.059 0.039 0.000 1.193 83 L HN 0.054 nan 8.230 nan 0.000 0.493 84 A N 3.556 126.415 122.820 0.065 0.000 2.489 84 A HA 0.575 5.284 4.320 0.649 0.000 0.293 84 A C -1.445 176.066 177.584 -0.121 0.000 1.004 84 A CA -0.423 51.545 52.037 -0.115 0.000 0.626 84 A CB 0.364 19.133 19.000 -0.385 0.000 1.345 84 A HN 0.507 nan 8.150 nan 0.000 0.447 85 V N 0.895 120.692 119.914 -0.195 0.000 2.439 85 V HA 0.505 5.014 4.120 0.649 0.000 0.282 85 V C -1.035 174.825 176.094 -0.391 0.000 1.039 85 V CA -0.101 62.076 62.300 -0.206 0.000 0.913 85 V CB 0.863 32.570 31.823 -0.194 0.000 0.983 85 V HN 0.678 nan 8.190 nan 0.000 0.460 86 Y N 3.764 123.990 120.300 -0.123 0.000 2.335 86 Y HA 0.602 5.541 4.550 0.649 0.000 0.338 86 Y C -0.479 175.412 175.900 -0.016 0.000 0.977 86 Y CA -0.494 57.656 58.100 0.083 0.000 1.114 86 Y CB 1.488 40.071 38.460 0.205 0.000 1.182 86 Y HN 0.529 nan 8.280 nan 0.000 0.463 87 Y N 2.143 122.729 120.300 0.477 0.000 2.393 87 Y HA 0.502 5.441 4.550 0.648 0.000 0.341 87 Y C 0.252 176.323 175.900 0.286 0.000 0.988 87 Y CA -1.248 57.076 58.100 0.374 0.000 1.078 87 Y CB 1.247 39.913 38.460 0.344 0.000 1.203 87 Y HN 0.731 nan 8.280 nan 0.000 0.453 88 c N 2.004 120.628 118.600 0.040 0.000 2.335 88 c HA 0.838 5.798 4.570 0.649 0.000 0.363 88 c C -0.534 173.485 174.090 -0.119 0.000 1.198 88 c CA -1.045 55.009 56.329 -0.457 0.000 2.279 88 c CB 1.086 42.940 42.510 -1.093 0.000 2.334 88 c HN 0.936 nan 8.230 nan 0.000 0.559 89 K N 1.723 121.966 120.400 -0.262 0.000 2.588 89 K HA 0.356 5.065 4.320 0.649 0.000 0.250 89 K C -1.115 175.300 176.600 -0.308 0.000 0.972 89 K CA -0.017 56.047 56.287 -0.371 0.000 0.821 89 K CB 1.697 33.852 32.500 -0.574 0.000 1.249 89 K HN 0.992 nan 8.250 nan 0.000 0.442 90 Q N 1.240 120.884 119.800 -0.261 0.000 2.259 90 Q HA 0.358 5.087 4.340 0.649 0.000 0.246 90 Q C -0.184 175.769 176.000 -0.077 0.000 0.920 90 Q CA -0.245 55.477 55.803 -0.134 0.000 0.895 90 Q CB 1.670 30.364 28.738 -0.072 0.000 1.220 90 Q HN 0.476 nan 8.270 nan 0.000 0.439 91 S N 0.509 116.250 115.700 0.069 0.000 2.952 91 S HA 0.097 4.956 4.470 0.649 0.000 0.251 91 S C 0.275 175.056 174.600 0.301 0.000 1.021 91 S CA -0.541 57.718 58.200 0.099 0.000 1.067 91 S CB -0.439 62.768 63.200 0.012 0.000 1.002 91 S HN 0.688 nan 8.310 nan 0.000 0.574 92 Y N 2.808 123.220 120.300 0.187 0.000 2.242 92 Y HA 0.237 5.176 4.550 0.649 0.000 0.291 92 Y C 0.641 176.586 175.900 0.075 0.000 1.137 92 Y CA 1.231 59.409 58.100 0.130 0.000 1.181 92 Y CB 0.087 38.530 38.460 -0.028 0.000 0.989 92 Y HN 0.535 nan 8.280 nan 0.000 0.527 93 N N 0.631 119.467 118.700 0.226 0.000 2.581 93 N HA 0.284 5.413 4.740 0.649 0.000 0.279 93 N C -0.940 174.614 175.510 0.072 0.000 1.124 93 N CA -0.244 52.883 53.050 0.128 0.000 0.833 93 N CB 0.482 39.082 38.487 0.188 0.000 1.338 93 N HN 0.240 nan 8.380 nan 0.000 0.533 94 L N 0.188 121.434 121.223 0.038 0.000 6.828 94 L HA -0.383 4.346 4.340 0.649 0.000 0.053 94 L C -0.393 176.473 176.870 -0.006 0.000 1.638 94 L CA 1.077 55.924 54.840 0.012 0.000 1.687 94 L CB -0.713 41.351 42.059 0.009 0.000 2.704 94 L HN 0.600 nan 8.230 nan 0.000 1.061 95 R N -1.365 119.110 120.500 -0.041 0.000 2.698 95 R HA 0.740 5.469 4.340 0.649 0.000 0.275 95 R C -1.435 174.785 176.300 -0.132 0.000 1.001 95 R CA -0.431 55.597 56.100 -0.119 0.000 0.896 95 R CB 2.196 32.382 30.300 -0.189 0.000 1.218 95 R HN 0.498 nan 8.270 nan 0.000 0.462 96 T N 1.598 116.020 114.554 -0.220 0.000 3.105 96 T HA 0.467 5.206 4.350 0.649 0.000 0.321 96 T C -1.202 173.344 174.700 -0.257 0.000 1.135 96 T CA -0.637 61.380 62.100 -0.138 0.000 1.053 96 T CB 0.676 69.517 68.868 -0.045 0.000 1.133 96 T HN 0.211 nan 8.240 nan 0.000 0.463 97 F N 1.571 121.497 119.950 -0.041 0.000 2.385 97 F HA 0.605 5.521 4.527 0.649 0.000 0.336 97 F C 1.463 177.282 175.800 0.032 0.000 1.100 97 F CA -0.217 57.769 58.000 -0.023 0.000 1.116 97 F CB 0.875 39.818 39.000 -0.094 0.000 1.166 97 F HN 0.728 nan 8.300 nan 0.000 0.511 98 G N 0.635 109.582 108.800 0.246 0.000 2.684 98 G HA2 0.339 4.688 3.960 0.649 0.000 0.255 98 G HA3 0.339 4.688 3.960 0.649 0.000 0.255 98 G C 0.994 176.092 174.900 0.331 0.000 1.219 98 G CA -0.247 44.984 45.100 0.218 0.000 0.901 98 G HN 0.929 nan 8.290 nan 0.000 0.548 99 G N -1.482 107.459 108.800 0.237 0.000 2.920 99 G HA2 0.498 4.847 3.960 0.649 0.000 0.208 99 G HA3 0.498 4.847 3.960 0.649 0.000 0.208 99 G C 0.937 175.968 174.900 0.218 0.000 1.159 99 G CA 0.896 46.138 45.100 0.238 0.000 0.784 99 G HN 1.952 nan 8.290 nan 0.000 0.535 100 G N -1.567 107.293 108.800 0.101 0.000 2.692 100 G HA2 0.114 4.464 3.960 0.649 0.000 0.686 100 G HA3 0.114 4.464 3.960 0.649 0.000 0.686 100 G C -0.596 174.256 174.900 -0.079 0.000 1.243 100 G CA -0.387 44.525 45.100 -0.314 0.000 0.782 100 G HN 0.544 nan 8.290 nan 0.000 0.625 101 T N 2.099 116.631 114.554 -0.038 0.000 2.812 101 T HA 0.565 5.305 4.350 0.649 0.000 0.282 101 T C 0.067 174.818 174.700 0.085 0.000 0.990 101 T CA -0.592 61.551 62.100 0.071 0.000 0.960 101 T CB 1.348 70.306 68.868 0.151 0.000 0.948 101 T HN 0.596 nan 8.240 nan 0.000 0.438 102 K N 2.572 123.012 120.400 0.067 0.000 2.262 102 K HA 0.462 5.171 4.320 0.649 0.000 0.282 102 K C -0.644 176.031 176.600 0.125 0.000 1.066 102 K CA -0.591 55.746 56.287 0.083 0.000 0.901 102 K CB 0.606 33.140 32.500 0.057 0.000 1.089 102 K HN 0.289 nan 8.250 nan 0.000 0.476 103 L N 3.760 125.096 121.223 0.188 0.000 2.257 103 L HA 0.259 4.988 4.340 0.649 0.000 0.290 103 L C -0.583 176.374 176.870 0.145 0.000 1.044 103 L CA 0.206 55.152 54.840 0.177 0.000 0.810 103 L CB 0.386 42.604 42.059 0.265 0.000 1.193 103 L HN 0.624 nan 8.230 nan 0.000 0.425 104 E N 5.399 125.671 120.200 0.121 0.000 2.232 104 E HA 0.496 5.235 4.350 0.649 0.000 0.264 104 E C -0.994 175.668 176.600 0.102 0.000 0.973 104 E CA -1.038 55.439 56.400 0.128 0.000 0.849 104 E CB 2.022 31.828 29.700 0.177 0.000 1.198 104 E HN 0.345 nan 8.360 nan 0.000 0.407 105 I N 1.674 122.294 120.570 0.084 0.000 2.354 105 I HA 0.232 4.791 4.170 0.649 0.000 0.292 105 I C 0.105 176.230 176.117 0.014 0.000 0.989 105 I CA -0.696 60.618 61.300 0.023 0.000 1.188 105 I CB 1.089 39.070 38.000 -0.032 0.000 1.342 105 I HN 0.475 nan 8.210 nan 0.000 0.457 106 K N 7.347 127.745 120.400 -0.002 0.000 2.205 106 K HA 0.548 5.258 4.320 0.649 0.000 0.279 106 K C -0.241 176.204 176.600 -0.257 0.000 1.027 106 K CA -0.395 55.866 56.287 -0.043 0.000 0.932 106 K CB 1.279 33.813 32.500 0.056 0.000 1.032 106 K HN 0.802 nan 8.250 nan 0.000 0.466 107 R N 1.495 121.633 120.500 -0.603 0.000 2.846 107 R HA 0.621 5.350 4.340 0.649 0.000 0.263 107 R C -1.282 174.824 176.300 -0.324 0.000 1.080 107 R CA -1.105 54.718 56.100 -0.463 0.000 0.961 107 R CB 0.690 30.699 30.300 -0.485 0.000 1.231 107 R HN 0.471 nan 8.270 nan 0.000 0.465 108 A N 1.071 123.809 122.820 -0.135 0.000 2.462 108 A HA 0.193 4.902 4.320 0.649 0.000 0.243 108 A C -0.597 177.060 177.584 0.121 0.000 1.076 108 A CA -0.222 51.822 52.037 0.012 0.000 0.773 108 A CB -0.167 18.843 19.000 0.017 0.000 1.010 108 A HN 0.666 nan 8.150 nan 0.000 0.493 109 D N 0.472 121.014 120.400 0.236 0.000 2.472 109 D HA 0.409 5.438 4.640 0.649 0.000 0.237 109 D C 0.170 176.641 176.300 0.286 0.000 1.141 109 D CA 1.620 55.833 54.000 0.355 0.000 0.875 109 D CB 0.732 41.691 40.800 0.265 0.000 1.192 109 D HN 0.774 nan 8.370 nan 0.000 0.450 110 A N 0.927 123.967 122.820 0.366 0.000 2.455 110 A HA 0.689 5.398 4.320 0.649 0.000 0.300 110 A C -0.523 177.209 177.584 0.247 0.000 1.040 110 A CA -0.677 51.512 52.037 0.254 0.000 0.697 110 A CB 1.517 20.642 19.000 0.208 0.000 1.265 110 A HN 0.551 nan 8.150 nan 0.000 0.407 111 A N 3.506 126.424 122.820 0.163 0.000 2.371 111 A HA 0.735 5.444 4.320 0.649 0.000 0.257 111 A C -2.252 175.358 177.584 0.044 0.000 1.089 111 A CA -1.314 50.772 52.037 0.081 0.000 0.794 111 A CB -0.295 18.756 19.000 0.086 0.000 1.029 111 A HN 0.600 nan 8.150 nan 0.000 0.488 112 P HA 0.211 nan 4.420 nan 0.000 0.274 112 P C -0.495 176.827 177.300 0.037 0.000 1.231 112 P CA 0.033 63.152 63.100 0.032 0.000 0.790 112 P CB 0.694 32.275 31.700 -0.198 0.000 0.951 113 T N 1.728 116.332 114.554 0.083 0.000 2.744 113 T HA 0.328 5.067 4.350 0.649 0.000 0.291 113 T C 0.017 174.761 174.700 0.075 0.000 0.957 113 T CA -0.296 61.843 62.100 0.065 0.000 1.002 113 T CB 0.360 69.273 68.868 0.074 0.000 0.919 113 T HN 0.082 nan 8.240 nan 0.000 0.468 114 V N 3.462 123.397 119.914 0.036 0.000 2.435 114 V HA 0.617 5.126 4.120 0.649 0.000 0.290 114 V C 0.031 176.137 176.094 0.020 0.000 1.030 114 V CA -0.659 61.655 62.300 0.023 0.000 0.881 114 V CB 1.860 33.655 31.823 -0.047 0.000 0.983 114 V HN 0.906 nan 8.190 nan 0.000 0.445 115 S N 4.673 120.406 115.700 0.054 0.000 2.557 115 S HA 0.677 5.536 4.470 0.649 0.000 0.291 115 S C -0.697 173.774 174.600 -0.215 0.000 1.116 115 S CA -0.389 57.770 58.200 -0.067 0.000 0.992 115 S CB 1.821 65.106 63.200 0.141 0.000 1.028 115 S HN 0.676 nan 8.310 nan 0.000 0.484 116 I N 2.857 123.170 120.570 -0.428 0.000 2.530 116 I HA 0.661 5.220 4.170 0.649 0.000 0.297 116 I C -1.849 173.844 176.117 -0.707 0.000 1.011 116 I CA -1.079 60.040 61.300 -0.302 0.000 1.107 116 I CB 1.029 39.046 38.000 0.029 0.000 1.285 116 I HN 0.561 nan 8.210 nan 0.000 0.436 117 F N 7.200 127.151 119.950 0.001 0.000 2.539 117 F HA 0.526 5.441 4.527 0.647 0.000 0.318 117 F C -2.227 173.426 175.800 -0.245 0.000 1.135 117 F CA -1.980 55.938 58.000 -0.137 0.000 0.915 117 F CB 1.572 40.482 39.000 -0.151 0.000 1.176 117 F HN 0.249 nan 8.300 nan 0.000 0.440 118 P HA 0.254 nan 4.420 nan 0.000 0.276 118 P C -2.715 174.409 177.300 -0.293 0.000 1.261 118 P CA -1.686 61.005 63.100 -0.682 0.000 0.800 118 P CB 0.129 31.201 31.700 -1.047 0.000 1.066 119 P HA 0.017 nan 4.420 nan 0.000 0.266 119 P C 0.258 177.440 177.300 -0.197 0.000 1.195 119 P CA 0.294 63.215 63.100 -0.300 0.000 0.768 119 P CB -0.003 31.384 31.700 -0.522 0.000 0.838 120 S N 0.790 116.403 115.700 -0.146 0.000 2.585 120 S HA 0.096 4.955 4.470 0.649 0.000 0.273 120 S C 1.475 176.026 174.600 -0.083 0.000 1.339 120 S CA 0.150 58.292 58.200 -0.097 0.000 1.028 120 S CB 0.410 63.563 63.200 -0.079 0.000 0.906 120 S HN 0.493 nan 8.310 nan 0.000 0.528 121 S N 1.071 116.740 115.700 -0.052 0.000 2.399 121 S HA -0.189 4.670 4.470 0.649 0.000 0.231 121 S C 1.650 176.229 174.600 -0.036 0.000 1.022 121 S CA 0.941 59.121 58.200 -0.033 0.000 0.983 121 S CB -0.809 62.381 63.200 -0.016 0.000 0.803 121 S HN 0.906 nan 8.310 nan 0.000 0.480 122 E N 1.402 121.578 120.200 -0.039 0.000 2.265 122 E HA -0.233 4.506 4.350 0.649 0.000 0.196 122 E C 2.074 178.646 176.600 -0.046 0.000 0.996 122 E CA 1.163 57.541 56.400 -0.037 0.000 0.832 122 E CB -0.427 29.252 29.700 -0.034 0.000 0.756 122 E HN 0.804 nan 8.360 nan 0.000 0.491 123 Q N 0.754 120.516 119.800 -0.064 0.000 2.123 123 Q HA 0.019 4.749 4.340 0.649 0.000 0.196 123 Q C 2.475 178.431 176.000 -0.075 0.000 0.958 123 Q CA 0.326 56.083 55.803 -0.076 0.000 0.841 123 Q CB 0.084 28.758 28.738 -0.106 0.000 0.915 123 Q HN 0.286 nan 8.270 nan 0.000 0.455 124 L N 0.408 121.583 121.223 -0.080 0.000 2.131 124 L HA -0.170 4.559 4.340 0.649 0.000 0.210 124 L C 2.328 179.182 176.870 -0.027 0.000 1.092 124 L CA 1.402 56.206 54.840 -0.061 0.000 0.759 124 L CB -0.441 41.594 42.059 -0.040 0.000 0.903 124 L HN 0.262 nan 8.230 nan 0.000 0.435 125 T N -1.833 112.707 114.554 -0.024 0.000 2.849 125 T HA -0.187 4.553 4.350 0.649 0.000 0.270 125 T C 2.021 176.712 174.700 -0.014 0.000 1.066 125 T CA 1.617 63.709 62.100 -0.013 0.000 1.130 125 T CB -0.090 68.770 68.868 -0.013 0.000 0.864 125 T HN 0.205 nan 8.240 nan 0.000 0.481 126 S N -0.843 114.843 115.700 -0.023 0.000 2.558 126 S HA 0.322 5.181 4.470 0.649 0.000 0.217 126 S C 1.660 176.247 174.600 -0.020 0.000 0.975 126 S CA 0.772 58.959 58.200 -0.022 0.000 0.912 126 S CB -0.263 62.920 63.200 -0.029 0.000 0.776 126 S HN 0.750 nan 8.310 nan 0.000 0.526 127 G N -0.277 108.511 108.800 -0.020 0.000 2.179 127 G HA2 -0.099 4.250 3.960 0.649 0.000 0.220 127 G HA3 -0.099 4.250 3.960 0.649 0.000 0.220 127 G C 0.224 175.109 174.900 -0.024 0.000 0.990 127 G CA -0.201 44.892 45.100 -0.013 0.000 0.646 127 G HN 0.878 nan 8.290 nan 0.000 0.517 128 G N -0.811 107.958 108.800 -0.051 0.000 2.511 128 G HA2 0.878 5.227 3.960 0.649 0.000 0.318 128 G HA3 0.878 5.227 3.960 0.649 0.000 0.318 128 G C -0.441 174.371 174.900 -0.146 0.000 1.210 128 G CA -0.097 44.955 45.100 -0.079 0.000 0.969 128 G HN 1.640 nan 8.290 nan 0.000 0.484 129 A N 0.575 123.273 122.820 -0.204 0.000 2.569 129 A HA 0.690 5.399 4.320 0.649 0.000 0.282 129 A C -0.315 177.062 177.584 -0.346 0.000 1.165 129 A CA -0.441 51.362 52.037 -0.389 0.000 0.747 129 A CB 1.101 19.698 19.000 -0.672 0.000 1.215 129 A HN 0.674 nan 8.150 nan 0.000 0.431 130 S N 1.001 116.523 115.700 -0.295 0.000 2.442 130 S HA 0.594 5.453 4.470 0.649 0.000 0.297 130 S C -0.080 174.376 174.600 -0.240 0.000 1.131 130 S CA -0.468 57.586 58.200 -0.244 0.000 1.092 130 S CB 1.389 64.486 63.200 -0.172 0.000 0.998 130 S HN 0.628 nan 8.310 nan 0.000 0.478 131 V N 3.915 123.684 119.914 -0.241 0.000 2.435 131 V HA 0.530 5.039 4.120 0.649 0.000 0.290 131 V C -0.245 175.840 176.094 -0.015 0.000 1.030 131 V CA -0.674 61.572 62.300 -0.089 0.000 0.881 131 V CB 1.533 33.348 31.823 -0.015 0.000 0.983 131 V HN 0.640 nan 8.190 nan 0.000 0.445 132 V N 3.515 123.515 119.914 0.143 0.000 2.555 132 V HA 0.471 4.980 4.120 0.649 0.000 0.302 132 V C -0.350 175.877 176.094 0.222 0.000 1.038 132 V CA -0.478 61.881 62.300 0.098 0.000 0.887 132 V CB 1.894 33.605 31.823 -0.186 0.000 0.991 132 V HN 1.019 nan 8.190 nan 0.000 0.434 133 c N 6.084 124.791 118.600 0.178 0.000 2.364 133 c HA 0.728 5.688 4.570 0.649 0.000 0.324 133 c C -0.778 173.305 174.090 -0.011 0.000 1.234 133 c CA -0.684 55.679 56.329 0.057 0.000 1.417 133 c CB -0.101 42.389 42.510 -0.033 0.000 2.101 133 c HN 0.664 nan 8.230 nan 0.000 0.466 134 F N 6.467 126.548 119.950 0.219 0.000 2.408 134 F HA 0.593 5.515 4.527 0.657 0.000 0.344 134 F C 0.161 176.007 175.800 0.077 0.000 1.112 134 F CA -1.036 57.053 58.000 0.148 0.000 1.096 134 F CB 1.109 40.232 39.000 0.205 0.000 1.129 134 F HN 0.207 nan 8.300 nan 0.000 0.486 135 L N 4.242 125.617 121.223 0.254 0.000 2.324 135 L HA 0.383 5.112 4.340 0.649 0.000 0.274 135 L C -0.562 176.501 176.870 0.322 0.000 1.012 135 L CA -0.313 54.620 54.840 0.155 0.000 0.859 135 L CB 0.644 42.676 42.059 -0.045 0.000 1.224 135 L HN 0.639 nan 8.230 nan 0.000 0.429 136 N N 2.954 121.813 118.700 0.265 0.000 2.405 136 N HA 0.331 5.460 4.740 0.649 0.000 0.299 136 N C -0.432 175.202 175.510 0.207 0.000 1.075 136 N CA -0.753 52.419 53.050 0.203 0.000 0.884 136 N CB 1.019 39.566 38.487 0.099 0.000 1.194 136 N HN 0.447 nan 8.380 nan 0.000 0.491 137 N N 0.667 119.419 118.700 0.087 0.000 2.726 137 N HA -0.190 4.939 4.740 0.649 0.000 0.253 137 N C -1.553 174.030 175.510 0.122 0.000 1.059 137 N CA 0.671 53.741 53.050 0.034 0.000 0.701 137 N CB -1.363 37.145 38.487 0.034 0.000 0.899 137 N HN 0.422 nan 8.380 nan 0.000 0.548 138 F N -2.075 117.924 119.950 0.081 0.000 2.618 138 F HA 0.864 5.781 4.527 0.650 0.000 0.332 138 F C -0.383 175.587 175.800 0.283 0.000 1.061 138 F CA -1.417 56.608 58.000 0.041 0.000 0.974 138 F CB 1.367 40.215 39.000 -0.253 0.000 1.310 138 F HN 0.003 nan 8.300 nan 0.000 0.491 139 Y N 1.900 122.446 120.300 0.410 0.000 2.480 139 Y HA 0.477 5.417 4.550 0.649 0.000 0.329 139 Y C -2.958 173.285 175.900 0.572 0.000 1.127 139 Y CA -2.080 56.294 58.100 0.456 0.000 1.037 139 Y CB 2.442 41.060 38.460 0.263 0.000 1.320 139 Y HN 0.530 nan 8.280 nan 0.000 0.446 140 P HA 0.168 nan 4.420 nan 0.000 0.289 140 P C -0.157 177.146 177.300 0.006 0.000 1.299 140 P CA -0.163 62.542 63.100 -0.657 0.000 0.766 140 P CB 1.439 32.833 31.700 -0.510 0.000 1.226 141 K N -0.750 119.447 120.400 -0.339 0.000 2.148 141 K HA -0.077 4.632 4.320 0.649 0.000 0.204 141 K C 0.056 176.799 176.600 0.239 0.000 1.050 141 K CA 0.963 57.058 56.287 -0.320 0.000 0.942 141 K CB -0.416 31.470 32.500 -1.023 0.000 0.724 141 K HN 0.363 nan 8.250 nan 0.000 0.446 142 D N 0.923 121.367 120.400 0.072 0.000 2.450 142 D HA 0.126 5.155 4.640 0.649 0.000 0.247 142 D C -0.502 175.939 176.300 0.235 0.000 1.162 142 D CA 0.615 54.672 54.000 0.095 0.000 0.879 142 D CB 0.731 41.514 40.800 -0.029 0.000 1.163 142 D HN 0.206 nan 8.370 nan 0.000 0.472 143 I N 1.863 122.593 120.570 0.268 0.000 2.842 143 I HA 0.206 4.765 4.170 0.649 0.000 0.297 143 I C -1.508 174.689 176.117 0.133 0.000 1.380 143 I CA -0.730 60.657 61.300 0.145 0.000 1.018 143 I CB 2.033 39.959 38.000 -0.122 0.000 1.311 143 I HN 0.152 nan 8.210 nan 0.000 0.439 144 N N 5.723 124.442 118.700 0.031 0.000 2.372 144 N HA 0.585 5.714 4.740 0.649 0.000 0.291 144 N C -1.952 173.527 175.510 -0.052 0.000 1.024 144 N CA -0.285 52.778 53.050 0.021 0.000 0.873 144 N CB 2.199 40.688 38.487 0.004 0.000 1.206 144 N HN 0.340 nan 8.380 nan 0.000 0.486 145 V N 3.873 123.756 119.914 -0.051 0.000 2.540 145 V HA 0.419 4.928 4.120 0.649 0.000 0.302 145 V C -0.356 175.666 176.094 -0.120 0.000 1.035 145 V CA -0.830 61.381 62.300 -0.147 0.000 0.873 145 V CB 1.758 33.465 31.823 -0.194 0.000 0.992 145 V HN 0.618 nan 8.190 nan 0.000 0.428 146 K N 2.836 123.120 120.400 -0.194 0.000 2.259 146 K HA 0.558 5.268 4.320 0.649 0.000 0.252 146 K C -1.711 174.730 176.600 -0.265 0.000 0.936 146 K CA -0.671 55.545 56.287 -0.119 0.000 0.810 146 K CB 2.286 34.750 32.500 -0.059 0.000 1.143 146 K HN 0.524 nan 8.250 nan 0.000 0.427 147 W N 1.916 123.208 121.300 -0.012 0.000 2.433 147 W HA 0.381 5.421 4.660 0.634 0.000 0.315 147 W C -0.072 176.423 176.519 -0.041 0.000 1.087 147 W CA -0.500 56.838 57.345 -0.011 0.000 1.205 147 W CB 1.669 31.138 29.460 0.015 0.000 1.288 147 W HN 0.292 nan 8.180 nan 0.000 0.504 148 K N 4.207 124.700 120.400 0.156 0.000 2.378 148 K HA 0.626 5.336 4.320 0.649 0.000 0.252 148 K C -1.047 175.516 176.600 -0.062 0.000 0.931 148 K CA -0.887 55.411 56.287 0.018 0.000 0.794 148 K CB 2.296 34.769 32.500 -0.045 0.000 1.181 148 K HN 0.362 nan 8.250 nan 0.000 0.425 149 I N 2.574 123.033 120.570 -0.184 0.000 2.439 149 I HA 0.103 4.662 4.170 0.649 0.000 0.285 149 I C -0.622 175.257 176.117 -0.396 0.000 1.021 149 I CA -0.488 60.554 61.300 -0.430 0.000 1.091 149 I CB 1.700 39.419 38.000 -0.468 0.000 1.242 149 I HN 0.668 nan 8.210 nan 0.000 0.439 150 D N 5.369 125.543 120.400 -0.376 0.000 2.751 150 D HA -0.204 4.825 4.640 0.649 0.000 0.233 150 D C 1.170 177.382 176.300 -0.148 0.000 1.149 150 D CA 1.798 55.673 54.000 -0.208 0.000 0.682 150 D CB -0.817 39.920 40.800 -0.104 0.000 1.068 150 D HN 1.144 nan 8.370 nan 0.000 0.429 151 G N -1.728 106.983 108.800 -0.149 0.000 2.205 151 G HA2 -0.304 4.045 3.960 0.649 0.000 0.261 151 G HA3 -0.304 4.045 3.960 0.649 0.000 0.261 151 G C 0.407 175.255 174.900 -0.086 0.000 0.980 151 G CA 0.481 45.520 45.100 -0.101 0.000 0.632 151 G HN 0.574 nan 8.290 nan 0.000 0.533 152 S N 0.377 116.014 115.700 -0.105 0.000 2.462 152 S HA 0.512 5.371 4.470 0.649 0.000 0.294 152 S C 0.068 174.631 174.600 -0.063 0.000 1.144 152 S CA -0.410 57.742 58.200 -0.080 0.000 1.088 152 S CB 1.945 65.090 63.200 -0.091 0.000 1.009 152 S HN 0.540 nan 8.310 nan 0.000 0.484 153 E N 2.171 122.353 120.200 -0.030 0.000 2.384 153 E HA 0.132 4.871 4.350 0.649 0.000 0.266 153 E C -0.028 176.580 176.600 0.014 0.000 1.012 153 E CA -0.180 56.223 56.400 0.005 0.000 0.901 153 E CB 0.528 30.234 29.700 0.011 0.000 0.967 153 E HN 0.499 nan 8.360 nan 0.000 0.435 154 R N 3.441 123.976 120.500 0.058 0.000 2.534 154 R HA 0.179 4.908 4.340 0.649 0.000 0.301 154 R C 0.044 176.401 176.300 0.096 0.000 0.961 154 R CA -0.252 55.880 56.100 0.053 0.000 0.871 154 R CB 1.179 31.497 30.300 0.031 0.000 1.170 154 R HN 0.674 nan 8.270 nan 0.000 0.446 155 Q N 1.416 121.254 119.800 0.064 0.000 2.322 155 Q HA 0.208 4.937 4.340 0.649 0.000 0.250 155 Q C -0.328 175.702 176.000 0.049 0.000 0.853 155 Q CA -0.060 55.789 55.803 0.077 0.000 0.951 155 Q CB 0.758 29.537 28.738 0.068 0.000 1.114 155 Q HN 0.646 nan 8.270 nan 0.000 0.523 156 N N -0.019 118.696 118.700 0.025 0.000 2.518 156 N HA 0.196 5.326 4.740 0.649 0.000 0.266 156 N C 0.246 175.744 175.510 -0.021 0.000 1.196 156 N CA 0.670 53.725 53.050 0.009 0.000 0.947 156 N CB 0.788 39.280 38.487 0.008 0.000 1.098 156 N HN 0.334 nan 8.380 nan 0.000 0.450 157 G N 0.369 109.153 108.800 -0.028 0.000 2.131 157 G HA2 -0.220 4.129 3.960 0.649 0.000 0.223 157 G HA3 -0.220 4.129 3.960 0.649 0.000 0.223 157 G C -0.355 174.484 174.900 -0.102 0.000 0.990 157 G CA -0.454 44.608 45.100 -0.064 0.000 0.671 157 G HN 0.433 nan 8.290 nan 0.000 0.521 158 V N 1.947 121.829 119.914 -0.054 0.000 2.398 158 V HA 0.609 5.118 4.120 0.649 0.000 0.286 158 V C 0.438 176.550 176.094 0.029 0.000 1.026 158 V CA -0.959 61.320 62.300 -0.035 0.000 0.868 158 V CB 1.837 33.692 31.823 0.054 0.000 0.982 158 V HN 0.230 nan 8.190 nan 0.000 0.443 159 L N 4.965 126.206 121.223 0.030 0.000 2.280 159 L HA 0.518 5.248 4.340 0.649 0.000 0.287 159 L C -0.183 176.745 176.870 0.096 0.000 1.023 159 L CA 0.032 54.909 54.840 0.061 0.000 0.819 159 L CB 1.298 43.380 42.059 0.038 0.000 1.212 159 L HN 0.737 nan 8.230 nan 0.000 0.420 160 N N 1.722 120.498 118.700 0.126 0.000 2.361 160 N HA 0.478 5.608 4.740 0.649 0.000 0.302 160 N C -0.809 174.794 175.510 0.155 0.000 1.074 160 N CA -0.290 52.819 53.050 0.098 0.000 0.850 160 N CB 2.245 40.810 38.487 0.130 0.000 1.228 160 N HN 0.413 nan 8.380 nan 0.000 0.491 161 S N 1.595 117.333 115.700 0.062 0.000 2.614 161 S HA 0.353 5.212 4.470 0.649 0.000 0.275 161 S C -1.667 173.025 174.600 0.152 0.000 1.161 161 S CA -0.679 57.640 58.200 0.199 0.000 0.969 161 S CB 0.645 63.938 63.200 0.155 0.000 1.059 161 S HN 0.485 nan 8.310 nan 0.000 0.482 162 W N 3.812 125.192 121.300 0.133 0.000 2.438 162 W HA 0.306 5.357 4.660 0.652 0.000 0.324 162 W C 0.841 177.436 176.519 0.126 0.000 1.119 162 W CA -0.714 56.721 57.345 0.149 0.000 1.221 162 W CB 1.743 31.281 29.460 0.130 0.000 1.253 162 W HN 0.758 nan 8.180 nan 0.000 0.555 163 T N -0.666 114.075 114.554 0.313 0.000 2.813 163 T HA 0.065 4.804 4.350 0.649 0.000 0.297 163 T C 0.272 175.130 174.700 0.263 0.000 1.036 163 T CA -0.685 61.539 62.100 0.206 0.000 1.044 163 T CB 1.168 70.095 68.868 0.098 0.000 0.993 163 T HN 0.260 nan 8.240 nan 0.000 0.535 164 D N 0.887 121.384 120.400 0.161 0.000 2.362 164 D HA 0.024 5.053 4.640 0.649 0.000 0.238 164 D C 0.502 176.818 176.300 0.026 0.000 1.212 164 D CA -0.047 54.035 54.000 0.138 0.000 0.902 164 D CB 0.505 41.348 40.800 0.072 0.000 1.180 164 D HN 0.669 nan 8.370 nan 0.000 0.445 165 Q N 0.628 120.368 119.800 -0.100 0.000 2.386 165 Q HA -0.062 4.667 4.340 0.649 0.000 0.282 165 Q C -0.661 175.200 176.000 -0.231 0.000 1.050 165 Q CA 0.098 55.637 55.803 -0.440 0.000 0.918 165 Q CB 0.575 29.055 28.738 -0.429 0.000 1.266 165 Q HN 0.295 nan 8.270 nan 0.000 0.423 166 D N 0.740 120.990 120.400 -0.251 0.000 2.390 166 D HA 0.040 5.070 4.640 0.649 0.000 0.249 166 D C 0.135 176.370 176.300 -0.109 0.000 1.144 166 D CA 0.196 54.110 54.000 -0.143 0.000 0.880 166 D CB 0.917 41.639 40.800 -0.130 0.000 1.182 166 D HN 0.481 nan 8.370 nan 0.000 0.451 167 S N 2.888 118.548 115.700 -0.067 0.000 2.515 167 S HA -0.069 4.790 4.470 0.649 0.000 0.231 167 S C 1.482 176.060 174.600 -0.037 0.000 0.987 167 S CA 0.312 58.487 58.200 -0.041 0.000 0.936 167 S CB 0.042 63.230 63.200 -0.021 0.000 0.766 167 S HN 0.501 nan 8.310 nan 0.000 0.528 168 K N 1.195 121.567 120.400 -0.047 0.000 2.225 168 K HA -0.018 4.692 4.320 0.649 0.000 0.204 168 K C 0.916 177.485 176.600 -0.051 0.000 1.047 168 K CA 1.362 57.626 56.287 -0.040 0.000 0.970 168 K CB 0.131 32.611 32.500 -0.034 0.000 0.939 168 K HN 0.311 nan 8.250 nan 0.000 0.472 169 D N -1.109 119.251 120.400 -0.067 0.000 2.433 169 D HA 0.075 5.104 4.640 0.649 0.000 0.211 169 D C -0.099 176.136 176.300 -0.108 0.000 1.114 169 D CA 0.141 54.097 54.000 -0.073 0.000 0.837 169 D CB 0.650 41.418 40.800 -0.053 0.000 0.984 169 D HN 0.059 nan 8.370 nan 0.000 0.505 170 S N -0.847 114.772 115.700 -0.135 0.000 3.380 170 S HA -0.187 4.672 4.470 0.649 0.000 0.300 170 S C 0.626 175.094 174.600 -0.220 0.000 1.255 170 S CA 1.117 59.205 58.200 -0.188 0.000 0.963 170 S CB -2.632 60.451 63.200 -0.195 0.000 1.106 170 S HN 0.860 nan 8.310 nan 0.000 0.629 171 T N -1.323 113.116 114.554 -0.192 0.000 2.897 171 T HA 0.727 5.466 4.350 0.649 0.000 0.278 171 T C -0.190 174.257 174.700 -0.421 0.000 0.981 171 T CA -0.587 61.419 62.100 -0.157 0.000 0.973 171 T CB 0.882 69.708 68.868 -0.071 0.000 1.092 171 T HN 0.176 nan 8.240 nan 0.000 0.543 172 Y N -0.660 119.459 120.300 -0.301 0.000 2.528 172 Y HA 0.646 5.585 4.550 0.648 0.000 0.335 172 Y C 0.615 176.094 175.900 -0.702 0.000 1.093 172 Y CA -0.762 57.062 58.100 -0.459 0.000 1.134 172 Y CB 2.468 40.614 38.460 -0.524 0.000 1.253 172 Y HN 0.765 nan 8.280 nan 0.000 0.478 173 S N 2.193 117.793 115.700 -0.168 0.000 2.599 173 S HA 0.746 5.605 4.470 0.649 0.000 0.287 173 S C -1.271 173.383 174.600 0.090 0.000 1.105 173 S CA -0.950 57.234 58.200 -0.026 0.000 0.899 173 S CB 2.002 65.205 63.200 0.005 0.000 1.100 173 S HN 0.641 nan 8.310 nan 0.000 0.482 174 M N 1.295 120.986 119.600 0.151 0.000 2.433 174 M HA 0.694 5.563 4.480 0.649 0.000 0.290 174 M C -1.418 174.893 176.300 0.018 0.000 1.173 174 M CA -0.259 54.946 55.300 -0.158 0.000 0.905 174 M CB 2.160 34.400 32.600 -0.601 0.000 1.692 174 M HN 0.535 nan 8.290 nan 0.000 0.462 175 S N 1.915 117.626 115.700 0.020 0.000 2.482 175 S HA 0.742 5.601 4.470 0.649 0.000 0.303 175 S C -1.362 173.270 174.600 0.053 0.000 1.091 175 S CA -0.493 57.814 58.200 0.178 0.000 1.057 175 S CB 1.682 65.065 63.200 0.306 0.000 1.031 175 S HN 0.772 nan 8.310 nan 0.000 0.485 176 S N 2.854 118.618 115.700 0.107 0.000 2.561 176 S HA 0.681 5.540 4.470 0.649 0.000 0.303 176 S C -1.143 173.633 174.600 0.293 0.000 1.110 176 S CA -0.411 57.913 58.200 0.206 0.000 1.034 176 S CB 1.156 64.525 63.200 0.282 0.000 1.010 176 S HN 0.731 nan 8.310 nan 0.000 0.482 177 T N 5.099 119.740 114.554 0.145 0.000 2.809 177 T HA 0.430 5.170 4.350 0.649 0.000 0.284 177 T C -0.938 173.631 174.700 -0.218 0.000 0.992 177 T CA -0.413 61.676 62.100 -0.019 0.000 0.957 177 T CB 1.039 69.885 68.868 -0.038 0.000 0.942 177 T HN 0.552 nan 8.240 nan 0.000 0.439 178 L N 3.973 124.851 121.223 -0.574 0.000 2.264 178 L HA 0.636 5.365 4.340 0.649 0.000 0.289 178 L C -0.323 176.304 176.870 -0.406 0.000 1.044 178 L CA 0.295 54.712 54.840 -0.704 0.000 0.807 178 L CB 1.008 42.240 42.059 -1.377 0.000 1.192 178 L HN 0.548 nan 8.230 nan 0.000 0.425 179 T N 6.627 121.027 114.554 -0.257 0.000 2.792 179 T HA 0.632 5.371 4.350 0.649 0.000 0.280 179 T C -0.282 174.344 174.700 -0.123 0.000 0.990 179 T CA -0.327 61.666 62.100 -0.179 0.000 0.960 179 T CB 0.823 69.615 68.868 -0.127 0.000 0.939 179 T HN 0.473 nan 8.240 nan 0.000 0.439 180 L N 2.113 123.274 121.223 -0.104 0.000 2.301 180 L HA 0.643 5.372 4.340 0.649 0.000 0.264 180 L C 0.993 177.851 176.870 -0.020 0.000 1.016 180 L CA -1.332 53.493 54.840 -0.024 0.000 0.821 180 L CB 1.892 43.989 42.059 0.063 0.000 1.346 180 L HN 0.643 nan 8.230 nan 0.000 0.429 181 T N -2.950 111.618 114.554 0.023 0.000 2.898 181 T HA 0.098 4.837 4.350 0.649 0.000 0.301 181 T C 0.833 175.574 174.700 0.068 0.000 1.049 181 T CA -0.482 61.634 62.100 0.027 0.000 1.095 181 T CB 1.334 70.223 68.868 0.036 0.000 0.976 181 T HN 0.712 nan 8.240 nan 0.000 0.539 182 K N 0.675 121.106 120.400 0.052 0.000 2.063 182 K HA -0.189 4.521 4.320 0.649 0.000 0.208 182 K C 1.484 178.170 176.600 0.144 0.000 1.048 182 K CA 1.894 58.245 56.287 0.107 0.000 0.928 182 K CB -0.290 32.248 32.500 0.063 0.000 0.713 182 K HN 0.643 nan 8.250 nan 0.000 0.442 183 D N 0.332 120.786 120.400 0.090 0.000 2.123 183 D HA -0.174 4.855 4.640 0.649 0.000 0.196 183 D C 1.845 178.198 176.300 0.089 0.000 0.992 183 D CA 1.276 55.318 54.000 0.072 0.000 0.833 183 D CB -0.068 40.759 40.800 0.046 0.000 0.954 183 D HN 0.344 nan 8.370 nan 0.000 0.455 184 E N -0.449 119.824 120.200 0.122 0.000 2.076 184 E HA -0.162 4.577 4.350 0.649 0.000 0.190 184 E C 2.002 178.755 176.600 0.256 0.000 0.979 184 E CA 0.595 57.091 56.400 0.161 0.000 0.807 184 E CB -0.527 29.267 29.700 0.156 0.000 0.761 184 E HN 0.310 nan 8.360 nan 0.000 0.454 185 Y N 1.710 122.090 120.300 0.133 0.000 2.151 185 Y HA -0.184 4.821 4.550 0.758 0.000 0.284 185 Y C 1.540 177.556 175.900 0.194 0.000 1.166 185 Y CA 2.292 60.493 58.100 0.169 0.000 1.163 185 Y CB -0.103 38.369 38.460 0.020 0.000 0.974 185 Y HN 0.146 nan 8.280 nan 0.000 0.511 186 E N -0.391 119.841 120.200 0.054 0.000 2.516 186 E HA -0.090 4.649 4.350 0.649 0.000 0.199 186 E C 1.734 178.273 176.600 -0.101 0.000 1.069 186 E CA 0.153 56.515 56.400 -0.062 0.000 0.876 186 E CB -0.019 29.693 29.700 0.019 0.000 0.843 186 E HN 0.517 nan 8.360 nan 0.000 0.530 187 R N -0.039 120.382 120.500 -0.131 0.000 2.317 187 R HA 0.102 4.831 4.340 0.649 0.000 0.208 187 R C 0.352 176.244 176.300 -0.678 0.000 0.914 187 R CA 0.373 56.255 56.100 -0.365 0.000 1.060 187 R CB 0.361 30.406 30.300 -0.424 0.000 1.015 187 R HN 0.124 nan 8.270 nan 0.000 0.498 188 H N -1.959 117.078 119.070 -0.054 0.000 2.946 188 H HA 0.193 4.606 4.556 -0.237 0.000 0.365 188 H C -0.156 175.099 175.328 -0.122 0.000 1.197 188 H CA -0.737 55.239 56.048 -0.120 0.000 1.131 188 H CB 1.778 31.418 29.762 -0.204 0.000 1.849 188 H HN -0.094 nan 8.280 nan 0.000 0.555 189 N N -0.132 118.532 118.700 -0.059 0.000 2.646 189 N HA -0.055 5.074 4.740 0.649 0.000 0.214 189 N C 0.059 175.494 175.510 -0.125 0.000 1.042 189 N CA 0.216 53.237 53.050 -0.047 0.000 0.925 189 N CB 0.774 39.236 38.487 -0.042 0.000 1.383 189 N HN 0.298 nan 8.380 nan 0.000 0.439 190 S N 0.111 115.632 115.700 -0.298 0.000 2.489 190 S HA 0.320 5.179 4.470 0.649 0.000 0.277 190 S C -1.469 172.729 174.600 -0.669 0.000 1.230 190 S CA -0.427 57.566 58.200 -0.344 0.000 1.053 190 S CB -0.020 63.042 63.200 -0.231 0.000 0.955 190 S HN 0.207 nan 8.310 nan 0.000 0.488 191 Y N 2.679 122.712 120.300 -0.446 0.000 2.331 191 Y HA 0.421 5.420 4.550 0.747 0.000 0.334 191 Y C 0.480 176.249 175.900 -0.217 0.000 0.960 191 Y CA -0.640 57.253 58.100 -0.346 0.000 1.130 191 Y CB 2.298 40.408 38.460 -0.583 0.000 1.164 191 Y HN 0.477 nan 8.280 nan 0.000 0.458 192 T N 2.669 117.260 114.554 0.062 0.000 2.881 192 T HA 0.253 4.992 4.350 0.649 0.000 0.290 192 T C -1.285 173.313 174.700 -0.170 0.000 1.000 192 T CA -0.544 61.532 62.100 -0.040 0.000 0.978 192 T CB 1.102 69.916 68.868 -0.090 0.000 0.997 192 T HN 0.719 nan 8.240 nan 0.000 0.443 193 c N 4.238 122.602 118.600 -0.394 0.000 2.273 193 c HA 0.524 5.483 4.570 0.649 0.000 0.328 193 c C -0.119 173.715 174.090 -0.427 0.000 1.275 193 c CA -0.409 55.458 56.329 -0.770 0.000 1.704 193 c CB -0.916 41.151 42.510 -0.738 0.000 2.326 193 c HN 0.857 nan 8.230 nan 0.000 0.517 194 E N 4.226 124.188 120.200 -0.395 0.000 2.155 194 E HA 0.540 5.279 4.350 0.649 0.000 0.264 194 E C -0.696 175.770 176.600 -0.223 0.000 0.886 194 E CA -0.218 56.039 56.400 -0.239 0.000 0.752 194 E CB 1.833 31.431 29.700 -0.169 0.000 1.133 194 E HN 0.801 nan 8.360 nan 0.000 0.414 195 A N 2.863 125.572 122.820 -0.185 0.000 2.276 195 A HA 0.523 5.233 4.320 0.649 0.000 0.316 195 A C -0.256 177.264 177.584 -0.107 0.000 1.229 195 A CA -0.482 51.453 52.037 -0.169 0.000 0.851 195 A CB 0.897 19.778 19.000 -0.197 0.000 1.165 195 A HN 0.454 nan 8.150 nan 0.000 0.513 196 T N 3.237 117.743 114.554 -0.080 0.000 2.786 196 T HA 0.496 5.235 4.350 0.649 0.000 0.283 196 T C -0.637 174.068 174.700 0.009 0.000 0.992 196 T CA -0.148 61.932 62.100 -0.034 0.000 0.954 196 T CB 0.398 69.245 68.868 -0.035 0.000 0.934 196 T HN 0.726 nan 8.240 nan 0.000 0.440 197 H N 2.244 121.259 119.070 -0.091 0.000 2.821 197 H HA 0.277 5.222 4.556 0.648 0.000 0.373 197 H C 0.877 176.188 175.328 -0.029 0.000 1.165 197 H CA -0.811 55.187 56.048 -0.083 0.000 1.154 197 H CB 1.891 31.578 29.762 -0.126 0.000 1.765 197 H HN 0.659 nan 8.280 nan 0.000 0.549 198 K N 0.735 120.817 120.400 -0.530 0.000 2.360 198 K HA -0.111 4.598 4.320 0.649 0.000 0.201 198 K C 1.076 177.611 176.600 -0.108 0.000 1.046 198 K CA 1.969 58.092 56.287 -0.273 0.000 0.940 198 K CB -0.200 32.136 32.500 -0.273 0.000 0.748 198 K HN 0.507 nan 8.250 nan 0.000 0.465 199 T N -2.251 112.305 114.554 0.003 0.000 3.051 199 T HA -0.022 4.717 4.350 0.649 0.000 0.269 199 T C 0.761 175.512 174.700 0.086 0.000 1.127 199 T CA 0.395 62.576 62.100 0.134 0.000 1.107 199 T CB 0.041 69.091 68.868 0.304 0.000 0.898 199 T HN 0.193 nan 8.240 nan 0.000 0.517 200 S N 0.029 115.764 115.700 0.058 0.000 2.535 200 S HA 0.437 5.296 4.470 0.649 0.000 0.272 200 S C 0.895 175.501 174.600 0.010 0.000 1.149 200 S CA -0.128 58.091 58.200 0.033 0.000 0.888 200 S CB 1.606 64.828 63.200 0.037 0.000 1.110 200 S HN 0.366 nan 8.310 nan 0.000 0.463 201 T N 0.476 115.032 114.554 0.003 0.000 3.072 201 T HA 0.151 4.890 4.350 0.649 0.000 0.266 201 T C 0.585 175.280 174.700 -0.008 0.000 1.127 201 T CA 0.399 62.496 62.100 -0.006 0.000 1.107 201 T CB -0.183 68.681 68.868 -0.006 0.000 0.910 201 T HN 0.339 nan 8.240 nan 0.000 0.513 202 S N 3.565 119.262 115.700 -0.005 0.000 2.452 202 S HA 0.482 5.341 4.470 0.649 0.000 0.284 202 S C -2.474 172.117 174.600 -0.016 0.000 1.171 202 S CA -1.103 57.090 58.200 -0.011 0.000 1.064 202 S CB 1.081 64.276 63.200 -0.008 0.000 0.967 202 S HN 0.306 nan 8.310 nan 0.000 0.484 203 P HA 0.204 nan 4.420 nan 0.000 0.269 203 P C -0.658 176.614 177.300 -0.048 0.000 1.209 203 P CA -0.276 62.798 63.100 -0.043 0.000 0.776 203 P CB 0.339 32.005 31.700 -0.057 0.000 0.876 204 I N 1.789 122.323 120.570 -0.060 0.000 2.352 204 I HA 0.161 4.720 4.170 0.649 0.000 0.290 204 I C -0.179 175.885 176.117 -0.089 0.000 1.036 204 I CA -0.463 60.799 61.300 -0.063 0.000 1.336 204 I CB 0.831 38.794 38.000 -0.062 0.000 1.407 204 I HN -0.036 nan 8.210 nan 0.000 0.497 205 V N 7.290 127.158 119.914 -0.077 0.000 2.357 205 V HA 0.415 4.924 4.120 0.649 0.000 0.284 205 V C -0.059 175.987 176.094 -0.081 0.000 1.018 205 V CA -0.764 61.481 62.300 -0.091 0.000 0.841 205 V CB 1.373 33.152 31.823 -0.074 0.000 0.991 205 V HN 0.538 nan 8.190 nan 0.000 0.437 206 K N 2.638 122.977 120.400 -0.102 0.000 2.270 206 K HA 0.776 5.486 4.320 0.649 0.000 0.255 206 K C -0.571 175.999 176.600 -0.049 0.000 0.936 206 K CA -0.363 55.881 56.287 -0.071 0.000 0.809 206 K CB 2.193 34.643 32.500 -0.083 0.000 1.131 206 K HN 0.636 nan 8.250 nan 0.000 0.427 207 S N 2.015 117.716 115.700 0.002 0.000 2.588 207 S HA 0.830 5.690 4.470 0.649 0.000 0.275 207 S C -1.620 173.058 174.600 0.130 0.000 1.130 207 S CA -0.773 57.435 58.200 0.013 0.000 0.855 207 S CB 0.647 63.823 63.200 -0.039 0.000 1.116 207 S HN 0.443 nan 8.310 nan 0.000 0.472 208 F N 1.162 121.172 119.950 0.100 0.000 2.626 208 F HA 0.749 5.686 4.527 0.683 0.000 0.311 208 F C -0.955 174.936 175.800 0.152 0.000 1.088 208 F CA -1.005 57.055 58.000 0.099 0.000 0.949 208 F CB 1.099 40.153 39.000 0.090 0.000 1.322 208 F HN 0.361 nan 8.300 nan 0.000 0.461 209 N N 1.767 120.618 118.700 0.252 0.000 2.342 209 N HA 0.331 5.460 4.740 0.649 0.000 0.293 209 N C 0.454 176.159 175.510 0.325 0.000 1.026 209 N CA -0.723 52.422 53.050 0.159 0.000 0.857 209 N CB 2.379 40.917 38.487 0.086 0.000 1.256 209 N HN 0.843 nan 8.380 nan 0.000 0.484 210 R N 2.036 122.703 120.500 0.278 0.000 2.105 210 R HA -0.175 4.554 4.340 0.649 0.000 0.239 210 R C 1.356 177.749 176.300 0.156 0.000 1.135 210 R CA 2.025 58.281 56.100 0.259 0.000 0.967 210 R CB -0.037 30.316 30.300 0.089 0.000 0.861 210 R HN 0.724 nan 8.270 nan 0.000 0.442 211 N N -0.224 118.537 118.700 0.102 0.000 2.443 211 N HA -0.178 4.951 4.740 0.649 0.000 0.184 211 N C 0.812 176.368 175.510 0.077 0.000 1.037 211 N CA 1.396 54.487 53.050 0.069 0.000 0.896 211 N CB 0.030 38.542 38.487 0.042 0.000 0.959 211 N HN 0.402 nan 8.380 nan 0.000 0.442 212 E N -0.626 119.639 120.200 0.108 0.000 2.474 212 E HA 0.117 4.856 4.350 0.649 0.000 0.195 212 E C 0.088 176.741 176.600 0.088 0.000 1.039 212 E CA -0.372 56.084 56.400 0.094 0.000 0.881 212 E CB 0.260 30.024 29.700 0.107 0.000 0.970 212 E HN 0.369 nan 8.360 nan 0.000 0.486 213 C N 0.000 119.361 119.300 0.102 0.000 2.653 213 C HA 0.000 4.849 4.460 0.649 0.000 0.325 213 C CA 0.000 59.059 59.018 0.068 0.000 1.963 213 C CB 0.000 27.788 27.740 0.079 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568