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 1fu1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERKISRIHL VSEPSITHFL QVSWEKTLES GFVITLTDGH SAWTGTVSES DATA SEQUENCE EISQEADDMA MEKGKYVGEL RKALLSGAGP ADVYTFNFSK ESXYFFFEKN DATA SEQUENCE LKDVSFRLGS FNLEKVENPA EVIRELIXYX LDTTAENQAK NEHLQKENER DATA SEQUENCE LLRDWNDVQG RFEKXVSAKE ALETDLYK 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 0.000 176.088 176.300 -0.353 0.000 1.140 1 M CA 0.000 55.158 55.300 -0.236 0.000 0.988 1 M CB 0.000 32.473 32.600 -0.211 0.000 1.302 2 E N 2.704 122.505 120.200 -0.665 0.000 2.263 2 E HA 0.740 5.089 4.350 -0.002 0.000 0.264 2 E C -1.326 174.538 176.600 -1.227 0.000 0.923 2 E CA -0.799 55.075 56.400 -0.877 0.000 0.802 2 E CB 2.888 31.979 29.700 -1.015 0.000 1.228 2 E HN 0.731 nan 8.360 nan 0.000 0.417 3 R N -0.034 119.957 120.500 -0.849 0.000 2.781 3 R HA 0.610 4.949 4.340 -0.002 0.000 0.269 3 R C -1.042 175.164 176.300 -0.157 0.000 1.025 3 R CA -1.051 54.694 56.100 -0.592 0.000 0.914 3 R CB 1.626 31.591 30.300 -0.558 0.000 1.236 3 R HN 0.111 nan 8.270 nan 0.000 0.465 4 K N 1.805 122.234 120.400 0.048 0.000 2.553 4 K HA 0.453 4.772 4.320 -0.002 0.000 0.250 4 K C -1.441 175.186 176.600 0.044 0.000 0.953 4 K CA -0.525 55.836 56.287 0.124 0.000 0.800 4 K CB 1.807 34.437 32.500 0.218 0.000 1.243 4 K HN 0.678 nan 8.250 nan 0.000 0.435 5 I N 2.604 123.207 120.570 0.055 0.000 2.404 5 I HA 0.375 4.544 4.170 -0.002 0.000 0.293 5 I C 0.182 176.346 176.117 0.078 0.000 0.992 5 I CA -0.454 60.876 61.300 0.050 0.000 1.149 5 I CB 1.945 39.978 38.000 0.055 0.000 1.315 5 I HN 0.639 nan 8.210 nan 0.000 0.446 6 S N 5.340 121.089 115.700 0.081 0.000 2.607 6 S HA 0.699 5.168 4.470 -0.002 0.000 0.273 6 S C -0.827 173.814 174.600 0.067 0.000 1.148 6 S CA -1.188 57.053 58.200 0.068 0.000 0.833 6 S CB 2.116 65.306 63.200 -0.017 0.000 1.130 6 S HN 0.731 nan 8.310 nan 0.000 0.470 7 R N 0.503 120.984 120.500 -0.031 0.000 2.532 7 R HA 0.867 5.206 4.340 -0.002 0.000 0.295 7 R C -0.244 175.856 176.300 -0.334 0.000 0.968 7 R CA -0.900 55.011 56.100 -0.315 0.000 0.916 7 R CB 0.801 30.897 30.300 -0.339 0.000 1.124 7 R HN 0.899 nan 8.270 nan 0.000 0.463 8 I N -1.873 118.418 120.570 -0.465 0.000 3.343 8 I HA 0.556 4.725 4.170 -0.002 0.000 0.315 8 I C -1.272 174.605 176.117 -0.399 0.000 1.153 8 I CA -1.558 59.494 61.300 -0.414 0.000 0.952 8 I CB 2.577 40.132 38.000 -0.742 0.000 1.287 8 I HN 0.671 nan 8.210 nan 0.000 0.472 9 H N 1.576 120.583 119.070 -0.106 0.000 2.658 9 H HA 0.594 5.149 4.556 -0.001 0.000 0.337 9 H C -1.041 174.280 175.328 -0.011 0.000 1.009 9 H CA -0.420 55.612 56.048 -0.027 0.000 1.231 9 H CB 2.012 31.777 29.762 0.007 0.000 1.508 9 H HN 0.408 nan 8.280 nan 0.000 0.517 10 L N 3.831 125.065 121.223 0.019 0.000 2.380 10 L HA 0.052 4.391 4.340 -0.002 0.000 0.273 10 L C 1.133 177.997 176.870 -0.010 0.000 1.138 10 L CA -0.402 54.394 54.840 -0.074 0.000 0.832 10 L CB 1.067 42.975 42.059 -0.251 0.000 1.124 10 L HN 0.585 nan 8.230 nan 0.000 0.454 11 V N 1.326 121.208 119.914 -0.052 0.000 2.453 11 V HA -0.277 3.842 4.120 -0.002 0.000 0.252 11 V C 2.303 178.379 176.094 -0.030 0.000 1.068 11 V CA 2.221 64.498 62.300 -0.038 0.000 1.070 11 V CB -0.604 31.172 31.823 -0.077 0.000 0.664 11 V HN 1.045 nan 8.190 nan 0.000 0.461 12 S N -0.475 115.193 115.700 -0.053 0.000 2.496 12 S HA 0.013 4.482 4.470 -0.002 0.000 0.224 12 S C 0.816 175.422 174.600 0.011 0.000 0.996 12 S CA 0.385 58.568 58.200 -0.028 0.000 0.927 12 S CB -0.120 63.049 63.200 -0.052 0.000 0.774 12 S HN 0.764 nan 8.310 nan 0.000 0.524 13 E N 1.731 121.953 120.200 0.036 0.000 3.666 13 E HA 0.208 4.557 4.350 -0.002 0.000 0.230 13 E C -2.326 174.362 176.600 0.147 0.000 1.235 13 E CA -1.628 54.831 56.400 0.098 0.000 1.096 13 E CB 1.537 31.335 29.700 0.162 0.000 1.287 13 E HN 0.345 nan 8.360 nan 0.000 0.406 14 P HA -0.153 nan 4.420 nan 0.000 0.230 14 P C 1.243 178.617 177.300 0.124 0.000 1.158 14 P CA 0.992 64.158 63.100 0.109 0.000 0.769 14 P CB 0.342 32.050 31.700 0.013 0.000 0.807 15 S N -1.764 114.007 115.700 0.119 0.000 2.496 15 S HA 0.072 4.542 4.470 -0.002 0.000 0.224 15 S C 0.984 175.668 174.600 0.139 0.000 0.996 15 S CA 0.007 58.268 58.200 0.101 0.000 0.927 15 S CB -0.378 62.862 63.200 0.068 0.000 0.774 15 S HN -0.102 nan 8.310 nan 0.000 0.524 16 I N 1.778 122.452 120.570 0.173 0.000 2.603 16 I HA 0.423 4.592 4.170 -0.002 0.000 0.300 16 I C -0.242 175.867 176.117 -0.014 0.000 1.017 16 I CA -0.525 60.830 61.300 0.092 0.000 1.098 16 I CB 1.522 39.556 38.000 0.057 0.000 1.279 16 I HN -0.014 nan 8.210 nan 0.000 0.437 17 T N 4.893 119.318 114.554 -0.215 0.000 2.749 17 T HA 0.398 4.748 4.350 -0.002 0.000 0.287 17 T C -0.273 174.068 174.700 -0.597 0.000 0.970 17 T CA -0.252 61.500 62.100 -0.581 0.000 0.980 17 T CB 0.264 68.813 68.868 -0.531 0.000 0.924 17 T HN 0.351 nan 8.240 nan 0.000 0.456 18 H N 1.316 120.019 119.070 -0.612 0.000 2.544 18 H HA 0.656 5.211 4.556 -0.001 0.000 0.342 18 H C -0.715 174.191 175.328 -0.704 0.000 1.185 18 H CA -0.448 55.352 56.048 -0.413 0.000 1.264 18 H CB 0.769 30.409 29.762 -0.203 0.000 1.607 18 H HN 0.460 nan 8.280 nan 0.000 0.550 19 F N 0.443 120.406 119.950 0.023 0.000 2.561 19 F HA 0.411 4.937 4.527 -0.001 0.000 0.321 19 F C -0.923 174.841 175.800 -0.060 0.000 1.065 19 F CA -0.873 57.101 58.000 -0.044 0.000 0.934 19 F CB 1.275 40.250 39.000 -0.042 0.000 1.215 19 F HN 0.142 nan 8.300 nan 0.000 0.471 20 L N 2.130 123.400 121.223 0.077 0.000 2.356 20 L HA 0.460 4.799 4.340 -0.002 0.000 0.277 20 L C -0.845 176.011 176.870 -0.023 0.000 0.996 20 L CA -0.492 54.324 54.840 -0.042 0.000 0.822 20 L CB 1.819 43.781 42.059 -0.162 0.000 1.256 20 L HN 0.617 nan 8.230 nan 0.000 0.413 21 Q N 3.192 122.963 119.800 -0.048 0.000 2.327 21 Q HA 0.666 5.005 4.340 -0.002 0.000 0.270 21 Q C -1.842 174.117 176.000 -0.069 0.000 1.022 21 Q CA -0.468 55.298 55.803 -0.060 0.000 0.773 21 Q CB 1.890 30.581 28.738 -0.078 0.000 1.251 21 Q HN 0.481 nan 8.270 nan 0.000 0.457 22 V N 3.240 123.134 119.914 -0.034 0.000 2.448 22 V HA 0.566 4.685 4.120 -0.002 0.000 0.295 22 V C -0.647 175.552 176.094 0.174 0.000 1.025 22 V CA -0.438 61.878 62.300 0.026 0.000 0.859 22 V CB 1.819 33.586 31.823 -0.093 0.000 0.988 22 V HN 0.882 nan 8.190 nan 0.000 0.431 23 S N 3.771 119.579 115.700 0.180 0.000 2.548 23 S HA 0.903 5.372 4.470 -0.002 0.000 0.286 23 S C -1.238 173.532 174.600 0.283 0.000 1.098 23 S CA -0.831 57.382 58.200 0.023 0.000 0.930 23 S CB 1.939 65.030 63.200 -0.181 0.000 1.070 23 S HN 0.931 nan 8.310 nan 0.000 0.480 24 W N 0.565 121.872 121.300 0.012 0.000 3.042 24 W HA 0.829 5.488 4.660 -0.001 0.000 0.342 24 W C 0.461 176.991 176.519 0.019 0.000 1.240 24 W CA -0.894 56.482 57.345 0.053 0.000 1.166 24 W CB 0.562 30.076 29.460 0.090 0.000 1.469 24 W HN 0.549 nan 8.180 nan 0.000 0.579 25 E N 0.742 121.033 120.200 0.151 0.000 2.023 25 E HA 0.013 4.362 4.350 -0.002 0.000 0.195 25 E C 1.699 178.351 176.600 0.086 0.000 0.964 25 E CA 1.598 58.018 56.400 0.034 0.000 0.845 25 E CB 0.019 29.755 29.700 0.059 0.000 0.813 25 E HN 0.386 nan 8.360 nan 0.000 0.476 26 K N -0.962 119.553 120.400 0.191 0.000 2.214 26 K HA 0.182 4.501 4.320 -0.002 0.000 0.201 26 K C 0.039 176.838 176.600 0.331 0.000 1.049 26 K CA 0.789 57.192 56.287 0.194 0.000 0.978 26 K CB 0.544 33.116 32.500 0.121 0.000 0.842 26 K HN 0.228 nan 8.250 nan 0.000 0.474 27 T N 0.458 115.216 114.554 0.340 0.000 2.901 27 T HA 0.180 4.529 4.350 -0.002 0.000 0.293 27 T C 0.635 175.390 174.700 0.091 0.000 1.084 27 T CA -0.663 61.557 62.100 0.200 0.000 1.008 27 T CB 1.977 70.901 68.868 0.093 0.000 1.170 27 T HN -0.136 nan 8.240 nan 0.000 0.509 28 L N 1.712 122.759 121.223 -0.293 0.000 2.056 28 L HA 0.024 4.363 4.340 -0.002 0.000 0.207 28 L C 2.407 179.322 176.870 0.075 0.000 1.078 28 L CA 1.770 56.422 54.840 -0.313 0.000 0.749 28 L CB -0.720 40.999 42.059 -0.567 0.000 0.901 28 L HN 0.868 nan 8.230 nan 0.000 0.433 29 E N -1.629 118.598 120.200 0.045 0.000 2.409 29 E HA -0.116 4.234 4.350 -0.002 0.000 0.198 29 E C 1.349 178.011 176.600 0.103 0.000 1.024 29 E CA 1.029 57.491 56.400 0.103 0.000 0.861 29 E CB -0.364 29.381 29.700 0.076 0.000 0.788 29 E HN 0.519 nan 8.360 nan 0.000 0.521 30 S N 0.539 116.307 115.700 0.112 0.000 2.603 30 S HA 0.301 4.770 4.470 -0.002 0.000 0.220 30 S C 0.805 175.461 174.600 0.092 0.000 0.967 30 S CA 0.302 58.563 58.200 0.102 0.000 0.920 30 S CB 0.397 63.672 63.200 0.124 0.000 0.773 30 S HN 0.656 nan 8.310 nan 0.000 0.529 31 G N 1.590 110.453 108.800 0.105 0.000 2.674 31 G HA2 0.224 4.183 3.960 -0.002 0.000 0.686 31 G HA3 0.224 4.183 3.960 -0.002 0.000 0.686 31 G C -0.987 173.986 174.900 0.122 0.000 1.195 31 G CA -0.747 44.352 45.100 -0.001 0.000 0.776 31 G HN 0.602 nan 8.290 nan 0.000 0.654 32 F N -1.318 118.670 119.950 0.063 0.000 2.686 32 F HA 0.846 5.372 4.527 -0.002 0.000 0.311 32 F C -0.736 175.056 175.800 -0.013 0.000 1.128 32 F CA -1.710 56.341 58.000 0.084 0.000 0.946 32 F CB 1.217 40.282 39.000 0.109 0.000 1.336 32 F HN 0.608 nan 8.300 nan 0.000 0.457 33 V N 2.902 122.983 119.914 0.278 0.000 2.513 33 V HA 0.553 4.672 4.120 -0.002 0.000 0.299 33 V C -0.603 175.580 176.094 0.149 0.000 1.035 33 V CA -0.719 61.638 62.300 0.095 0.000 0.889 33 V CB 1.681 33.514 31.823 0.016 0.000 0.988 33 V HN 0.843 nan 8.190 nan 0.000 0.440 34 I N 3.492 124.058 120.570 -0.007 0.000 2.466 34 I HA 0.604 4.773 4.170 -0.002 0.000 0.289 34 I C -0.451 175.573 176.117 -0.156 0.000 1.026 34 I CA 0.212 61.447 61.300 -0.108 0.000 1.078 34 I CB 1.995 39.840 38.000 -0.259 0.000 1.249 34 I HN 0.645 nan 8.210 nan 0.000 0.429 35 T N 7.864 122.346 114.554 -0.119 0.000 2.824 35 T HA 0.491 4.840 4.350 -0.002 0.000 0.282 35 T C -0.901 173.760 174.700 -0.066 0.000 0.993 35 T CA -0.366 61.688 62.100 -0.076 0.000 0.967 35 T CB 1.587 70.425 68.868 -0.049 0.000 0.960 35 T HN 0.412 nan 8.240 nan 0.000 0.441 36 L N 3.377 124.591 121.223 -0.015 0.000 2.317 36 L HA 0.815 5.154 4.340 -0.002 0.000 0.281 36 L C -0.520 176.510 176.870 0.266 0.000 1.024 36 L CA 0.236 55.101 54.840 0.041 0.000 0.810 36 L CB 1.673 43.644 42.059 -0.147 0.000 1.240 36 L HN 0.697 nan 8.230 nan 0.000 0.427 37 T N 2.008 116.740 114.554 0.296 0.000 2.916 37 T HA 0.395 4.744 4.350 -0.002 0.000 0.305 37 T C -0.668 174.234 174.700 0.336 0.000 1.119 37 T CA -0.243 62.050 62.100 0.320 0.000 1.008 37 T CB 1.676 70.648 68.868 0.172 0.000 1.129 37 T HN 0.653 nan 8.240 nan 0.000 0.480 38 D N -0.625 119.933 120.400 0.264 0.000 2.479 38 D HA 0.325 4.964 4.640 -0.002 0.000 0.218 38 D C 1.453 177.809 176.300 0.094 0.000 1.177 38 D CA 0.147 54.146 54.000 -0.002 0.000 0.830 38 D CB -0.095 40.700 40.800 -0.010 0.000 1.014 38 D HN 0.980 nan 8.370 nan 0.000 0.503 39 G N -0.018 108.862 108.800 0.133 0.000 2.195 39 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.246 39 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.246 39 G C 0.737 175.703 174.900 0.110 0.000 0.984 39 G CA 0.671 45.824 45.100 0.089 0.000 0.633 39 G HN 0.575 nan 8.290 nan 0.000 0.525 40 H N -0.353 118.715 119.070 -0.004 0.000 1.955 40 H HA 0.541 5.096 4.556 -0.002 0.000 0.196 40 H C 1.476 176.750 175.328 -0.090 0.000 0.891 40 H CA 1.362 57.392 56.048 -0.030 0.000 1.001 40 H CB 0.291 30.052 29.762 -0.001 0.000 1.195 40 H HN 0.312 nan 8.280 nan 0.000 0.384 41 S N -0.066 115.566 115.700 -0.113 0.000 2.693 41 S HA 0.780 5.249 4.470 -0.002 0.000 0.276 41 S C -0.738 173.528 174.600 -0.556 0.000 1.192 41 S CA -0.103 57.824 58.200 -0.454 0.000 0.994 41 S CB 1.562 64.402 63.200 -0.601 0.000 1.012 41 S HN 0.583 nan 8.310 nan 0.000 0.550 42 A N 1.278 123.597 122.820 -0.835 0.000 2.488 42 A HA 0.680 4.999 4.320 -0.002 0.000 0.298 42 A C -1.859 175.365 177.584 -0.601 0.000 1.044 42 A CA -0.692 51.049 52.037 -0.494 0.000 0.693 42 A CB 1.175 20.026 19.000 -0.249 0.000 1.272 42 A HN 0.761 nan 8.150 nan 0.000 0.402 43 W N 1.691 122.978 121.300 -0.021 0.000 2.683 43 W HA 0.548 5.208 4.660 -0.001 0.000 0.329 43 W C -0.801 175.679 176.519 -0.064 0.000 1.037 43 W CA -0.357 56.985 57.345 -0.005 0.000 1.232 43 W CB 2.585 32.031 29.460 -0.024 0.000 1.390 43 W HN 0.678 nan 8.180 nan 0.000 0.465 44 T N 1.415 116.057 114.554 0.147 0.000 2.908 44 T HA 0.813 5.162 4.350 -0.002 0.000 0.290 44 T C -0.110 174.609 174.700 0.031 0.000 1.034 44 T CA -0.439 61.683 62.100 0.037 0.000 1.010 44 T CB 2.473 71.338 68.868 -0.006 0.000 1.068 44 T HN 0.551 nan 8.240 nan 0.000 0.481 45 G N 0.389 109.146 108.800 -0.071 0.000 2.704 45 G HA2 0.616 4.575 3.960 -0.002 0.000 0.293 45 G HA3 0.616 4.575 3.960 -0.002 0.000 0.293 45 G C -1.305 173.478 174.900 -0.195 0.000 1.421 45 G CA -0.519 44.515 45.100 -0.110 0.000 0.870 45 G HN 0.673 nan 8.290 nan 0.000 0.492 46 T N -0.230 114.217 114.554 -0.177 0.000 2.887 46 T HA 0.648 4.997 4.350 -0.002 0.000 0.288 46 T C -0.810 173.707 174.700 -0.305 0.000 1.021 46 T CA -0.393 61.575 62.100 -0.220 0.000 1.000 46 T CB 1.905 70.697 68.868 -0.126 0.000 1.034 46 T HN 0.496 nan 8.240 nan 0.000 0.467 47 V N 3.034 122.649 119.914 -0.498 0.000 2.447 47 V HA 0.432 4.551 4.120 -0.002 0.000 0.292 47 V C 0.298 176.137 176.094 -0.424 0.000 1.021 47 V CA -1.017 60.962 62.300 -0.534 0.000 0.850 47 V CB 1.653 32.874 31.823 -1.003 0.000 1.005 47 V HN 1.088 nan 8.190 nan 0.000 0.426 48 S N 2.474 118.055 115.700 -0.199 0.000 2.614 48 S HA 0.213 4.682 4.470 -0.002 0.000 0.265 48 S C 1.100 175.655 174.600 -0.074 0.000 1.303 48 S CA 0.138 58.271 58.200 -0.112 0.000 1.000 48 S CB 1.018 64.186 63.200 -0.053 0.000 0.935 48 S HN 0.964 nan 8.310 nan 0.000 0.551 49 E N 0.556 120.740 120.200 -0.026 0.000 2.338 49 E HA -0.138 4.211 4.350 -0.002 0.000 0.197 49 E C 1.516 178.130 176.600 0.024 0.000 1.007 49 E CA 1.233 57.642 56.400 0.016 0.000 0.849 49 E CB -0.328 29.392 29.700 0.033 0.000 0.774 49 E HN 0.719 nan 8.360 nan 0.000 0.506 50 S N 0.133 115.839 115.700 0.010 0.000 2.458 50 S HA -0.001 4.468 4.470 -0.002 0.000 0.223 50 S C 1.756 176.366 174.600 0.016 0.000 1.019 50 S CA 0.410 58.618 58.200 0.013 0.000 0.937 50 S CB 0.031 63.236 63.200 0.008 0.000 0.788 50 S HN 0.295 nan 8.310 nan 0.000 0.511 51 E N 1.261 121.470 120.200 0.016 0.000 2.107 51 E HA 0.043 4.392 4.350 -0.002 0.000 0.191 51 E C 1.795 178.432 176.600 0.061 0.000 0.982 51 E CA 0.992 57.412 56.400 0.034 0.000 0.809 51 E CB -0.299 29.423 29.700 0.036 0.000 0.756 51 E HN 0.553 nan 8.360 nan 0.000 0.459 52 I N 1.299 121.920 120.570 0.086 0.000 2.072 52 I HA -0.312 3.857 4.170 -0.002 0.000 0.235 52 I C 2.704 178.869 176.117 0.080 0.000 1.058 52 I CA 1.439 62.845 61.300 0.178 0.000 1.320 52 I CB -0.636 37.494 38.000 0.217 0.000 1.047 52 I HN 0.127 nan 8.210 nan 0.000 0.397 53 S N 0.558 116.296 115.700 0.063 0.000 2.400 53 S HA -0.368 4.101 4.470 -0.002 0.000 0.234 53 S C 1.892 176.470 174.600 -0.036 0.000 1.049 53 S CA 1.960 60.172 58.200 0.020 0.000 1.039 53 S CB -0.713 62.502 63.200 0.025 0.000 0.856 53 S HN 0.449 nan 8.310 nan 0.000 0.465 54 Q N 1.711 121.494 119.800 -0.029 0.000 2.084 54 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 54 Q C 2.079 178.018 176.000 -0.102 0.000 0.978 54 Q CA 2.163 57.939 55.803 -0.046 0.000 0.844 54 Q CB -0.637 28.091 28.738 -0.016 0.000 0.898 54 Q HN 0.700 nan 8.270 nan 0.000 0.426 55 E N -0.411 119.701 120.200 -0.147 0.000 2.077 55 E HA -0.098 4.251 4.350 -0.002 0.000 0.193 55 E C 1.733 178.019 176.600 -0.524 0.000 0.989 55 E CA 1.450 57.681 56.400 -0.282 0.000 0.800 55 E CB -0.545 29.002 29.700 -0.255 0.000 0.746 55 E HN 0.427 nan 8.360 nan 0.000 0.452 56 A N 0.726 123.168 122.820 -0.631 0.000 1.940 56 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 56 A C 1.920 179.363 177.584 -0.236 0.000 1.176 56 A CA 1.946 53.668 52.037 -0.524 0.000 0.631 56 A CB -0.699 18.169 19.000 -0.221 0.000 0.814 56 A HN 0.277 nan 8.150 nan 0.000 0.446 57 D N 0.227 120.529 120.400 -0.163 0.000 2.078 57 D HA -0.118 4.521 4.640 -0.002 0.000 0.193 57 D C 1.313 177.558 176.300 -0.092 0.000 0.990 57 D CA 1.578 55.522 54.000 -0.094 0.000 0.827 57 D CB -0.605 40.157 40.800 -0.065 0.000 0.975 57 D HN 0.412 nan 8.370 nan 0.000 0.451 58 D N -0.322 120.015 120.400 -0.104 0.000 2.271 58 D HA -0.127 4.512 4.640 -0.002 0.000 0.207 58 D C 1.510 177.763 176.300 -0.078 0.000 0.983 58 D CA 0.721 54.673 54.000 -0.080 0.000 0.878 58 D CB -0.126 40.628 40.800 -0.076 0.000 0.920 58 D HN 0.309 nan 8.370 nan 0.000 0.479 59 M N -0.750 118.784 119.600 -0.110 0.000 2.383 59 M HA 0.331 4.810 4.480 -0.002 0.000 0.247 59 M C 0.558 176.826 176.300 -0.053 0.000 1.117 59 M CA -0.079 55.174 55.300 -0.078 0.000 0.995 59 M CB 0.613 33.158 32.600 -0.091 0.000 1.480 59 M HN -0.011 nan 8.290 nan 0.000 0.485 60 A N 1.264 124.053 122.820 -0.052 0.000 2.822 60 A HA -0.198 4.121 4.320 -0.002 0.000 0.287 60 A C 0.025 177.595 177.584 -0.023 0.000 1.479 60 A CA 1.001 53.017 52.037 -0.035 0.000 0.779 60 A CB -1.838 17.143 19.000 -0.031 0.000 1.022 60 A HN 0.591 nan 8.150 nan 0.000 0.532 61 M N -0.142 119.445 119.600 -0.022 0.000 2.602 61 M HA 0.381 4.860 4.480 -0.002 0.000 0.312 61 M C 0.027 176.339 176.300 0.020 0.000 1.181 61 M CA -0.573 54.736 55.300 0.014 0.000 0.910 61 M CB 1.562 34.201 32.600 0.065 0.000 1.723 61 M HN 0.378 nan 8.290 nan 0.000 0.459 62 E N 1.752 121.975 120.200 0.038 0.000 2.316 62 E HA 0.052 4.401 4.350 -0.002 0.000 0.275 62 E C 0.244 176.888 176.600 0.073 0.000 1.029 62 E CA -0.035 56.389 56.400 0.040 0.000 0.871 62 E CB 1.340 31.061 29.700 0.034 0.000 1.022 62 E HN 0.568 nan 8.360 nan 0.000 0.418 63 K N 2.679 123.118 120.400 0.065 0.000 2.107 63 K HA -0.252 4.067 4.320 -0.002 0.000 0.211 63 K C 1.811 178.487 176.600 0.126 0.000 1.049 63 K CA 1.883 58.233 56.287 0.104 0.000 0.927 63 K CB -0.330 32.214 32.500 0.074 0.000 0.714 63 K HN 0.681 nan 8.250 nan 0.000 0.452 64 G N 1.112 109.960 108.800 0.080 0.000 2.421 64 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.216 64 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.216 64 G C 1.434 176.374 174.900 0.066 0.000 1.171 64 G CA 1.151 46.288 45.100 0.061 0.000 0.775 64 G HN 0.363 nan 8.290 nan 0.000 0.543 65 K N -0.840 119.607 120.400 0.078 0.000 2.032 65 K HA -0.189 4.130 4.320 -0.002 0.000 0.209 65 K C 2.207 178.870 176.600 0.105 0.000 1.048 65 K CA 1.392 57.725 56.287 0.076 0.000 0.927 65 K CB -0.419 32.126 32.500 0.074 0.000 0.712 65 K HN 0.313 nan 8.250 nan 0.000 0.441 66 Y N 1.217 121.534 120.300 0.028 0.000 2.097 66 Y HA -0.250 4.299 4.550 -0.001 0.000 0.282 66 Y C 1.979 177.908 175.900 0.048 0.000 1.152 66 Y CA 1.550 59.676 58.100 0.044 0.000 1.136 66 Y CB -0.510 37.980 38.460 0.050 0.000 0.975 66 Y HN -0.136 nan 8.280 nan 0.000 0.498 67 V N 0.120 120.064 119.914 0.051 0.000 2.324 67 V HA -0.337 3.782 4.120 -0.002 0.000 0.250 67 V C 2.628 178.644 176.094 -0.131 0.000 1.060 67 V CA 2.016 64.283 62.300 -0.055 0.000 1.042 67 V CB -1.620 30.211 31.823 0.013 0.000 0.650 67 V HN 0.654 nan 8.190 nan 0.000 0.450 68 G N -0.493 108.265 108.800 -0.070 0.000 2.476 68 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.218 68 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.218 68 G C 1.464 176.303 174.900 -0.102 0.000 1.164 68 G CA 0.884 45.943 45.100 -0.069 0.000 0.768 68 G HN 0.487 nan 8.290 nan 0.000 0.560 69 E N 0.409 120.542 120.200 -0.112 0.000 2.118 69 E HA -0.056 4.293 4.350 -0.002 0.000 0.195 69 E C 2.714 179.165 176.600 -0.248 0.000 0.992 69 E CA 0.442 56.770 56.400 -0.120 0.000 0.804 69 E CB -0.391 29.256 29.700 -0.087 0.000 0.741 69 E HN 0.459 nan 8.360 nan 0.000 0.458 70 L N 0.353 121.388 121.223 -0.314 0.000 2.046 70 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 70 L C 2.689 179.366 176.870 -0.322 0.000 1.077 70 L CA 1.204 55.867 54.840 -0.295 0.000 0.747 70 L CB -0.326 41.565 42.059 -0.280 0.000 0.896 70 L HN 0.084 nan 8.230 nan 0.000 0.432 71 R N 0.229 120.560 120.500 -0.281 0.000 2.070 71 R HA -0.173 4.167 4.340 -0.002 0.000 0.233 71 R C 2.335 178.503 176.300 -0.219 0.000 1.137 71 R CA 1.414 57.354 56.100 -0.267 0.000 0.945 71 R CB -0.275 29.902 30.300 -0.205 0.000 0.845 71 R HN 0.330 nan 8.270 nan 0.000 0.430 72 K N 0.212 120.500 120.400 -0.186 0.000 2.063 72 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 72 K C 2.084 178.494 176.600 -0.317 0.000 1.048 72 K CA 1.624 57.831 56.287 -0.134 0.000 0.928 72 K CB -0.107 32.401 32.500 0.015 0.000 0.713 72 K HN 0.174 nan 8.250 nan 0.000 0.442 73 A N 0.370 122.813 122.820 -0.629 0.000 1.975 73 A HA 0.052 4.371 4.320 -0.002 0.000 0.215 73 A C 1.828 179.297 177.584 -0.192 0.000 1.170 73 A CA 0.819 52.448 52.037 -0.680 0.000 0.656 73 A CB -0.013 18.473 19.000 -0.856 0.000 0.821 73 A HN 0.142 nan 8.150 nan 0.000 0.449 74 L N -1.250 119.800 121.223 -0.288 0.000 2.638 74 L HA 0.303 4.643 4.340 -0.002 0.000 0.232 74 L C 0.691 177.412 176.870 -0.247 0.000 1.099 74 L CA 0.154 54.821 54.840 -0.288 0.000 0.883 74 L CB 0.306 42.093 42.059 -0.455 0.000 1.136 74 L HN 0.222 nan 8.230 nan 0.000 0.492 75 L N -1.135 119.959 121.223 -0.215 0.000 3.168 75 L HA 0.276 4.615 4.340 -0.002 0.000 0.277 75 L C 0.264 177.090 176.870 -0.072 0.000 1.245 75 L CA -0.190 54.562 54.840 -0.147 0.000 1.035 75 L CB 0.487 42.422 42.059 -0.207 0.000 1.399 75 L HN 0.030 nan 8.230 nan 0.000 0.580 76 S N 1.281 116.947 115.700 -0.057 0.000 3.524 76 S HA -0.184 4.285 4.470 -0.002 0.000 0.377 76 S C 1.168 175.775 174.600 0.013 0.000 0.949 76 S CA 0.652 58.854 58.200 0.003 0.000 1.264 76 S CB -1.030 62.181 63.200 0.017 0.000 0.918 76 S HN 0.786 nan 8.310 nan 0.000 0.517 77 G N -0.499 108.299 108.800 -0.004 0.000 3.324 77 G HA2 0.509 4.468 3.960 -0.002 0.000 0.251 77 G HA3 0.509 4.468 3.960 -0.002 0.000 0.251 77 G C 0.381 175.316 174.900 0.059 0.000 1.072 77 G CA 0.408 45.514 45.100 0.009 0.000 0.787 77 G HN 1.010 nan 8.290 nan 0.000 0.537 78 A N 0.279 123.170 122.820 0.119 0.000 2.520 78 A HA 0.566 4.885 4.320 -0.002 0.000 0.235 78 A C 1.107 178.768 177.584 0.127 0.000 1.065 78 A CA 0.571 52.736 52.037 0.214 0.000 0.764 78 A CB 0.187 19.395 19.000 0.346 0.000 1.002 78 A HN 0.555 nan 8.150 nan 0.000 0.502 79 G N 0.446 109.311 108.800 0.109 0.000 2.547 79 G HA2 0.492 4.451 3.960 -0.002 0.000 0.291 79 G HA3 0.492 4.451 3.960 -0.002 0.000 0.291 79 G C -0.911 174.018 174.900 0.048 0.000 1.211 79 G CA -0.515 44.622 45.100 0.062 0.000 0.950 79 G HN 0.541 nan 8.290 nan 0.000 0.504 80 P HA -0.116 nan 4.420 nan 0.000 0.218 80 P C 1.632 178.937 177.300 0.009 0.000 1.148 80 P CA 1.769 64.883 63.100 0.023 0.000 0.822 80 P CB 0.230 31.940 31.700 0.017 0.000 0.784 81 A N 0.036 122.855 122.820 -0.001 0.000 1.878 81 A HA -0.021 4.299 4.320 -0.002 0.000 0.213 81 A C 0.991 178.541 177.584 -0.056 0.000 1.192 81 A CA 0.486 52.510 52.037 -0.022 0.000 0.619 81 A CB -1.073 17.915 19.000 -0.020 0.000 0.837 81 A HN 0.121 nan 8.150 nan 0.000 0.446 82 D N 0.224 120.584 120.400 -0.066 0.000 2.629 82 D HA 0.214 4.853 4.640 -0.002 0.000 0.228 82 D C -0.710 175.445 176.300 -0.242 0.000 1.127 82 D CA 0.833 54.720 54.000 -0.189 0.000 0.855 82 D CB 0.889 41.633 40.800 -0.093 0.000 1.180 82 D HN 0.018 nan 8.370 nan 0.000 0.484 83 V N 3.639 123.294 119.914 -0.432 0.000 2.447 83 V HA 0.212 4.331 4.120 -0.002 0.000 0.292 83 V C -0.923 174.899 176.094 -0.453 0.000 1.021 83 V CA -0.763 61.363 62.300 -0.289 0.000 0.850 83 V CB 0.819 32.551 31.823 -0.152 0.000 1.005 83 V HN 0.347 nan 8.190 nan 0.000 0.426 84 Y N 2.149 122.446 120.300 -0.004 0.000 2.468 84 Y HA 0.761 5.310 4.550 -0.001 0.000 0.342 84 Y C 0.712 176.482 175.900 -0.218 0.000 1.021 84 Y CA -0.773 57.243 58.100 -0.140 0.000 1.079 84 Y CB 2.406 40.763 38.460 -0.172 0.000 1.226 84 Y HN 0.680 nan 8.280 nan 0.000 0.460 85 T N -0.922 113.480 114.554 -0.254 0.000 2.916 85 T HA 0.832 5.181 4.350 -0.002 0.000 0.292 85 T C -1.253 173.124 174.700 -0.539 0.000 1.055 85 T CA -0.831 61.150 62.100 -0.197 0.000 1.009 85 T CB 1.344 70.168 68.868 -0.074 0.000 1.118 85 T HN 0.246 nan 8.240 nan 0.000 0.497 86 F N 0.485 120.372 119.950 -0.106 0.000 2.565 86 F HA 0.590 5.116 4.527 -0.001 0.000 0.313 86 F C 0.223 175.679 175.800 -0.574 0.000 1.091 86 F CA -1.048 56.754 58.000 -0.330 0.000 0.915 86 F CB 2.183 41.032 39.000 -0.252 0.000 1.208 86 F HN 0.537 nan 8.300 nan 0.000 0.453 87 N N 1.753 119.944 118.700 -0.847 0.000 2.240 87 N HA 0.600 5.339 4.740 -0.002 0.000 0.302 87 N C -1.980 173.025 175.510 -0.842 0.000 1.106 87 N CA -0.450 52.027 53.050 -0.954 0.000 0.778 87 N CB 3.046 40.476 38.487 -1.761 0.000 1.431 87 N HN 0.542 nan 8.380 nan 0.000 0.479 88 F N 0.591 120.167 119.950 -0.622 0.000 2.635 88 F HA 0.266 4.792 4.527 -0.002 0.000 0.314 88 F C -0.973 174.675 175.800 -0.253 0.000 1.119 88 F CA -0.652 57.113 58.000 -0.391 0.000 1.000 88 F CB 1.615 40.431 39.000 -0.306 0.000 1.278 88 F HN 0.264 nan 8.300 nan 0.000 0.446 89 S N 4.740 119.925 115.700 -0.858 0.000 2.474 89 S HA 0.390 4.859 4.470 -0.002 0.000 0.321 89 S C 0.068 174.140 174.600 -0.880 0.000 1.080 89 S CA -0.634 57.217 58.200 -0.582 0.000 1.106 89 S CB 0.744 63.779 63.200 -0.273 0.000 0.984 89 S HN 0.727 nan 8.310 nan 0.000 0.464 90 K N 3.247 123.344 120.400 -0.505 0.000 2.630 90 K HA 0.119 4.438 4.320 -0.002 0.000 0.204 90 K C 0.350 176.913 176.600 -0.063 0.000 1.024 90 K CA 0.371 56.490 56.287 -0.280 0.000 1.157 90 K CB 0.224 32.725 32.500 0.001 0.000 0.899 90 K HN 0.612 nan 8.250 nan 0.000 0.501 91 E N -0.919 119.204 120.200 -0.129 0.000 2.717 91 E HA 0.031 4.380 4.350 -0.002 0.000 0.204 91 E C 0.328 176.905 176.600 -0.038 0.000 0.911 91 E CA -0.091 56.293 56.400 -0.027 0.000 1.370 91 E CB 0.448 30.138 29.700 -0.017 0.000 1.315 91 E HN 0.043 nan 8.360 nan 0.000 0.643 95 F N 9.353 129.257 119.950 -0.078 0.000 2.467 95 F HA 0.779 5.305 4.527 -0.002 0.000 0.336 95 F C -1.782 173.775 175.800 -0.405 0.000 1.123 95 F CA -1.330 56.669 58.000 -0.002 0.000 0.964 95 F CB 0.755 39.940 39.000 0.309 0.000 1.136 95 F HN 0.290 nan 8.300 nan 0.000 0.447 96 F N 5.909 125.511 119.950 -0.580 0.000 2.591 96 F HA 0.775 5.302 4.527 -0.001 0.000 0.309 96 F C -2.156 173.458 175.800 -0.309 0.000 1.098 96 F CA -1.818 55.922 58.000 -0.433 0.000 0.937 96 F CB 1.033 39.763 39.000 -0.450 0.000 1.250 96 F HN 0.315 nan 8.300 nan 0.000 0.447 97 F N -0.127 119.749 119.950 -0.124 0.000 2.532 97 F HA 0.879 5.406 4.527 -0.001 0.000 0.321 97 F C -0.985 174.770 175.800 -0.076 0.000 1.089 97 F CA -1.366 56.481 58.000 -0.254 0.000 0.926 97 F CB 1.613 40.438 39.000 -0.291 0.000 1.168 97 F HN 0.644 nan 8.300 nan 0.000 0.459 98 E N 1.313 121.482 120.200 -0.052 0.000 2.336 98 E HA 0.409 4.758 4.350 -0.002 0.000 0.267 98 E C -1.523 175.128 176.600 0.085 0.000 0.906 98 E CA -1.365 55.041 56.400 0.010 0.000 0.781 98 E CB 3.074 32.800 29.700 0.045 0.000 1.261 98 E HN 0.635 nan 8.360 nan 0.000 0.436 99 K N 1.458 121.941 120.400 0.138 0.000 2.123 99 K HA 0.318 4.637 4.320 -0.002 0.000 0.259 99 K C -0.931 175.682 176.600 0.022 0.000 0.960 99 K CA -0.528 55.803 56.287 0.075 0.000 0.872 99 K CB 0.845 33.424 32.500 0.133 0.000 1.079 99 K HN 0.434 nan 8.250 nan 0.000 0.440 100 N N 4.964 123.614 118.700 -0.084 0.000 2.442 100 N HA 0.275 5.014 4.740 -0.002 0.000 0.274 100 N C -1.162 174.329 175.510 -0.032 0.000 1.002 100 N CA -0.509 52.523 53.050 -0.031 0.000 0.910 100 N CB 1.413 39.866 38.487 -0.056 0.000 1.244 100 N HN 0.365 nan 8.380 nan 0.000 0.492 101 L N 2.040 123.291 121.223 0.047 0.000 2.295 101 L HA 0.356 4.695 4.340 -0.002 0.000 0.281 101 L C 0.918 177.809 176.870 0.036 0.000 1.018 101 L CA -0.665 54.197 54.840 0.036 0.000 0.841 101 L CB 0.975 43.081 42.059 0.077 0.000 1.218 101 L HN 0.635 nan 8.230 nan 0.000 0.424 102 K N 2.562 122.963 120.400 0.003 0.000 3.069 102 K HA -0.286 4.033 4.320 -0.002 0.000 0.267 102 K C 0.430 177.027 176.600 -0.005 0.000 1.082 102 K CA 1.061 57.348 56.287 0.000 0.000 0.782 102 K CB -0.630 31.876 32.500 0.010 0.000 1.230 102 K HN 0.985 nan 8.250 nan 0.000 0.488 103 D N -2.173 118.218 120.400 -0.014 0.000 2.603 103 D HA -0.155 4.485 4.640 -0.002 0.000 0.180 103 D C -0.538 175.737 176.300 -0.040 0.000 0.972 103 D CA 1.406 55.390 54.000 -0.026 0.000 1.022 103 D CB -0.745 40.039 40.800 -0.026 0.000 1.079 103 D HN 0.173 nan 8.370 nan 0.000 0.455 104 V N 2.275 122.174 119.914 -0.024 0.000 2.389 104 V HA 0.373 4.492 4.120 -0.002 0.000 0.264 104 V C 0.845 176.885 176.094 -0.090 0.000 1.049 104 V CA 0.259 62.513 62.300 -0.077 0.000 0.932 104 V CB 1.151 32.974 31.823 0.001 0.000 1.011 104 V HN 0.333 nan 8.190 nan 0.000 0.475 105 S N 5.295 120.870 115.700 -0.209 0.000 2.565 105 S HA 0.817 5.286 4.470 -0.002 0.000 0.290 105 S C -1.020 173.365 174.600 -0.360 0.000 1.150 105 S CA -0.527 57.587 58.200 -0.142 0.000 1.058 105 S CB 1.181 64.330 63.200 -0.085 0.000 1.032 105 S HN 0.316 nan 8.310 nan 0.000 0.510 106 F N 0.810 120.742 119.950 -0.030 0.000 2.540 106 F HA 0.518 5.044 4.527 -0.002 0.000 0.317 106 F C 0.787 176.561 175.800 -0.043 0.000 1.104 106 F CA -1.081 56.898 58.000 -0.033 0.000 0.913 106 F CB 1.580 40.567 39.000 -0.021 0.000 1.170 106 F HN 0.415 nan 8.300 nan 0.000 0.450 107 R N 2.075 122.628 120.500 0.088 0.000 2.585 107 R HA 0.094 4.433 4.340 -0.002 0.000 0.275 107 R C 0.470 176.758 176.300 -0.021 0.000 1.018 107 R CA 0.126 56.211 56.100 -0.025 0.000 1.072 107 R CB 0.548 30.796 30.300 -0.087 0.000 0.953 107 R HN 0.758 nan 8.270 nan 0.000 0.419 108 L N 0.807 121.918 121.223 -0.185 0.000 2.685 108 L HA 0.360 4.699 4.340 -0.002 0.000 0.235 108 L C 0.483 177.143 176.870 -0.350 0.000 1.070 108 L CA 1.124 55.865 54.840 -0.165 0.000 0.888 108 L CB 0.684 42.676 42.059 -0.111 0.000 1.203 108 L HN 0.773 nan 8.230 nan 0.000 0.499 109 G N -1.164 107.119 108.800 -0.863 0.000 2.495 109 G HA2 0.540 4.499 3.960 -0.002 0.000 0.294 109 G HA3 0.540 4.499 3.960 -0.002 0.000 0.294 109 G C -1.681 172.848 174.900 -0.619 0.000 1.397 109 G CA 0.116 44.781 45.100 -0.725 0.000 0.790 109 G HN 0.516 nan 8.290 nan 0.000 0.486 110 S N -1.400 114.171 115.700 -0.216 0.000 2.675 110 S HA 0.744 5.213 4.470 -0.002 0.000 0.297 110 S C -1.213 173.340 174.600 -0.079 0.000 1.035 110 S CA -0.741 57.303 58.200 -0.260 0.000 0.852 110 S CB 0.675 63.784 63.200 -0.152 0.000 1.051 110 S HN 2.155 nan 8.310 nan 0.000 0.451 111 F N -0.711 119.389 119.950 0.249 0.000 2.741 111 F HA 0.663 5.189 4.527 -0.001 0.000 0.313 111 F C -0.856 175.108 175.800 0.273 0.000 1.153 111 F CA -1.280 56.874 58.000 0.256 0.000 0.931 111 F CB 0.482 39.624 39.000 0.236 0.000 1.335 111 F HN 0.590 nan 8.300 nan 0.000 0.460 112 N N 1.249 120.295 118.700 0.577 0.000 2.456 112 N HA 0.615 5.354 4.740 -0.002 0.000 0.288 112 N C -1.437 174.330 175.510 0.429 0.000 1.059 112 N CA -0.364 52.979 53.050 0.487 0.000 0.946 112 N CB 1.966 40.673 38.487 0.367 0.000 1.150 112 N HN 0.527 nan 8.380 nan 0.000 0.479 113 L N 1.600 123.114 121.223 0.485 0.000 2.346 113 L HA 0.420 4.759 4.340 -0.002 0.000 0.276 113 L C 0.330 177.457 176.870 0.428 0.000 1.006 113 L CA -0.606 54.482 54.840 0.413 0.000 0.817 113 L CB 1.982 44.316 42.059 0.459 0.000 1.272 113 L HN 0.313 nan 8.230 nan 0.000 0.421 114 E N 1.989 122.374 120.200 0.309 0.000 2.204 114 E HA 0.235 4.584 4.350 -0.002 0.000 0.276 114 E C -0.816 175.947 176.600 0.271 0.000 0.974 114 E CA -0.865 55.698 56.400 0.272 0.000 0.815 114 E CB 2.125 31.919 29.700 0.157 0.000 1.119 114 E HN 0.295 nan 8.360 nan 0.000 0.393 115 K N 1.910 122.458 120.400 0.247 0.000 2.416 115 K HA 0.082 4.401 4.320 -0.002 0.000 0.283 115 K C -0.789 175.771 176.600 -0.066 0.000 1.037 115 K CA -0.290 56.016 56.287 0.032 0.000 0.995 115 K CB 0.509 33.037 32.500 0.047 0.000 0.938 115 K HN 0.195 nan 8.250 nan 0.000 0.475 116 V N 5.305 125.111 119.914 -0.181 0.000 2.521 116 V HA -0.028 4.092 4.120 -0.002 0.000 0.286 116 V C 1.214 177.219 176.094 -0.147 0.000 1.034 116 V CA -0.049 62.165 62.300 -0.143 0.000 1.045 116 V CB 1.162 32.882 31.823 -0.172 0.000 0.974 116 V HN 0.890 nan 8.190 nan 0.000 0.480 117 E N 3.233 123.377 120.200 -0.093 0.000 2.208 117 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 117 E C 0.832 177.373 176.600 -0.098 0.000 0.988 117 E CA 0.842 57.193 56.400 -0.082 0.000 0.828 117 E CB 0.002 29.672 29.700 -0.049 0.000 0.763 117 E HN 0.673 nan 8.360 nan 0.000 0.478 118 N N 0.378 119.016 118.700 -0.103 0.000 2.844 118 N HA 0.098 4.837 4.740 -0.002 0.000 0.268 118 N C -2.008 173.425 175.510 -0.129 0.000 1.574 118 N CA -1.775 51.211 53.050 -0.106 0.000 0.838 118 N CB 0.982 39.423 38.487 -0.077 0.000 1.177 118 N HN -0.196 nan 8.380 nan 0.000 0.495 119 P HA -0.159 nan 4.420 nan 0.000 0.215 119 P C 1.041 178.248 177.300 -0.156 0.000 1.157 119 P CA 1.043 64.024 63.100 -0.198 0.000 0.868 119 P CB 0.232 31.758 31.700 -0.291 0.000 0.788 120 A N 0.319 123.048 122.820 -0.152 0.000 2.024 120 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 120 A C 2.362 179.896 177.584 -0.084 0.000 1.164 120 A CA 1.849 53.821 52.037 -0.109 0.000 0.643 120 A CB -1.338 17.605 19.000 -0.094 0.000 0.806 120 A HN 0.303 nan 8.150 nan 0.000 0.451 121 E N -0.329 119.821 120.200 -0.083 0.000 2.107 121 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 121 E C 1.813 178.372 176.600 -0.068 0.000 0.982 121 E CA 1.159 57.519 56.400 -0.067 0.000 0.809 121 E CB -0.079 29.584 29.700 -0.062 0.000 0.756 121 E HN 0.320 nan 8.360 nan 0.000 0.459 122 V N 1.303 121.169 119.914 -0.080 0.000 2.261 122 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 122 V C 2.388 178.438 176.094 -0.075 0.000 1.047 122 V CA 1.788 64.041 62.300 -0.079 0.000 1.015 122 V CB -0.402 31.368 31.823 -0.088 0.000 0.642 122 V HN 0.343 nan 8.190 nan 0.000 0.446 123 I N -0.586 119.936 120.570 -0.080 0.000 2.163 123 I HA -0.289 3.880 4.170 -0.002 0.000 0.243 123 I C 2.779 178.857 176.117 -0.065 0.000 1.085 123 I CA 1.702 62.955 61.300 -0.077 0.000 1.347 123 I CB -0.469 37.484 38.000 -0.079 0.000 1.044 123 I HN 0.212 nan 8.210 nan 0.000 0.408 124 R N 0.171 120.636 120.500 -0.057 0.000 2.091 124 R HA -0.198 4.141 4.340 -0.002 0.000 0.238 124 R C 2.331 178.610 176.300 -0.035 0.000 1.136 124 R CA 1.291 57.364 56.100 -0.045 0.000 0.959 124 R CB -0.348 29.927 30.300 -0.041 0.000 0.856 124 R HN 0.356 nan 8.270 nan 0.000 0.437 125 E N 1.339 121.516 120.200 -0.038 0.000 2.077 125 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 125 E C 1.975 178.574 176.600 -0.003 0.000 0.989 125 E CA 0.998 57.383 56.400 -0.025 0.000 0.800 125 E CB -0.160 29.514 29.700 -0.043 0.000 0.746 125 E HN 0.281 nan 8.360 nan 0.000 0.452 126 L N 0.719 121.927 121.223 -0.025 0.000 2.042 126 L HA -0.089 4.251 4.340 -0.002 0.000 0.210 126 L C 1.503 178.395 176.870 0.036 0.000 1.076 126 L CA 0.766 55.603 54.840 -0.005 0.000 0.749 126 L CB -0.067 41.956 42.059 -0.060 0.000 0.893 126 L HN 0.031 nan 8.230 nan 0.000 0.432 132 D N 0.302 120.606 120.400 -0.160 0.000 2.104 132 D HA -0.175 4.464 4.640 -0.002 0.000 0.194 132 D C 1.634 177.810 176.300 -0.206 0.000 0.994 132 D CA 2.256 56.160 54.000 -0.159 0.000 0.830 132 D CB -0.191 40.520 40.800 -0.147 0.000 0.959 132 D HN 0.271 nan 8.370 nan 0.000 0.452 133 T N 0.258 114.604 114.554 -0.347 0.000 2.622 133 T HA -0.201 4.148 4.350 -0.002 0.000 0.266 133 T C 2.078 176.663 174.700 -0.191 0.000 1.047 133 T CA 2.402 64.300 62.100 -0.335 0.000 1.159 133 T CB -0.652 67.891 68.868 -0.541 0.000 0.863 133 T HN 0.291 nan 8.240 nan 0.000 0.422 134 T N 1.323 115.778 114.554 -0.165 0.000 2.737 134 T HA -0.141 4.208 4.350 -0.002 0.000 0.269 134 T C 2.076 176.728 174.700 -0.080 0.000 1.040 134 T CA 1.846 63.885 62.100 -0.101 0.000 1.142 134 T CB -0.514 68.305 68.868 -0.082 0.000 0.861 134 T HN 0.359 nan 8.240 nan 0.000 0.456 135 A N 0.935 123.703 122.820 -0.087 0.000 1.877 135 A HA -0.052 4.267 4.320 -0.002 0.000 0.216 135 A C 2.208 179.757 177.584 -0.059 0.000 1.186 135 A CA 1.911 53.909 52.037 -0.065 0.000 0.620 135 A CB -0.766 18.194 19.000 -0.066 0.000 0.822 135 A HN 0.739 nan 8.150 nan 0.000 0.443 136 E N 0.164 120.320 120.200 -0.074 0.000 2.031 136 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 136 E C 1.804 178.378 176.600 -0.044 0.000 0.994 136 E CA 1.322 57.686 56.400 -0.061 0.000 0.800 136 E CB -0.222 29.433 29.700 -0.075 0.000 0.752 136 E HN 0.568 nan 8.360 nan 0.000 0.447 137 N N 0.691 119.362 118.700 -0.049 0.000 2.223 137 N HA -0.190 4.549 4.740 -0.002 0.000 0.185 137 N C 1.843 177.342 175.510 -0.018 0.000 1.016 137 N CA 0.939 53.971 53.050 -0.030 0.000 0.863 137 N CB -0.196 38.270 38.487 -0.034 0.000 0.983 137 N HN 0.122 nan 8.380 nan 0.000 0.429 138 Q N 1.253 121.038 119.800 -0.024 0.000 2.050 138 Q HA 0.034 4.373 4.340 -0.002 0.000 0.202 138 Q C 1.965 177.965 176.000 -0.001 0.000 0.980 138 Q CA 1.800 57.594 55.803 -0.014 0.000 0.840 138 Q CB -0.516 28.210 28.738 -0.021 0.000 0.898 138 Q HN 0.324 nan 8.270 nan 0.000 0.424 139 A N 0.783 123.600 122.820 -0.004 0.000 1.849 139 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 139 A C 2.023 179.632 177.584 0.042 0.000 1.202 139 A CA 2.134 54.178 52.037 0.011 0.000 0.629 139 A CB -0.722 18.272 19.000 -0.010 0.000 0.834 139 A HN 0.445 nan 8.150 nan 0.000 0.447 140 K N -0.315 120.102 120.400 0.028 0.000 2.034 140 K HA -0.239 4.080 4.320 -0.002 0.000 0.214 140 K C 1.910 178.553 176.600 0.072 0.000 1.051 140 K CA 2.058 58.379 56.287 0.056 0.000 0.931 140 K CB -0.450 32.066 32.500 0.027 0.000 0.715 140 K HN 0.661 nan 8.250 nan 0.000 0.446 141 N N 0.415 119.136 118.700 0.036 0.000 2.120 141 N HA -0.167 4.572 4.740 -0.002 0.000 0.188 141 N C 1.702 177.226 175.510 0.025 0.000 1.024 141 N CA 0.975 54.039 53.050 0.023 0.000 0.852 141 N CB -0.015 38.477 38.487 0.008 0.000 1.003 141 N HN 0.300 nan 8.380 nan 0.000 0.424 142 E N 0.072 120.293 120.200 0.034 0.000 2.077 142 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 142 E C 1.763 178.391 176.600 0.046 0.000 0.989 142 E CA 1.004 57.423 56.400 0.032 0.000 0.800 142 E CB -0.124 29.596 29.700 0.033 0.000 0.746 142 E HN 0.470 nan 8.360 nan 0.000 0.452 143 H N 0.741 119.806 119.070 -0.008 0.000 2.389 143 H HA 0.007 4.562 4.556 -0.002 0.000 0.299 143 H C 1.957 177.283 175.328 -0.004 0.000 1.081 143 H CA 1.031 57.076 56.048 -0.005 0.000 1.345 143 H CB -0.086 29.672 29.762 -0.006 0.000 1.393 143 H HN 0.060 nan 8.280 nan 0.000 0.520 144 L N -0.141 121.044 121.223 -0.063 0.000 2.141 144 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 144 L C 2.256 179.059 176.870 -0.111 0.000 1.094 144 L CA 1.322 56.102 54.840 -0.100 0.000 0.763 144 L CB -0.222 41.828 42.059 -0.015 0.000 0.908 144 L HN 0.467 nan 8.230 nan 0.000 0.437 145 Q N -0.570 119.184 119.800 -0.078 0.000 2.123 145 Q HA -0.199 4.140 4.340 -0.002 0.000 0.199 145 Q C 2.112 178.063 176.000 -0.082 0.000 0.966 145 Q CA 1.080 56.845 55.803 -0.063 0.000 0.845 145 Q CB 0.181 28.898 28.738 -0.035 0.000 0.907 145 Q HN 0.444 nan 8.270 nan 0.000 0.439 146 K N 0.639 120.970 120.400 -0.114 0.000 2.103 146 K HA -0.219 4.100 4.320 -0.002 0.000 0.207 146 K C 1.936 178.457 176.600 -0.132 0.000 1.048 146 K CA 1.329 57.550 56.287 -0.110 0.000 0.930 146 K CB -0.035 32.395 32.500 -0.117 0.000 0.716 146 K HN 0.224 nan 8.250 nan 0.000 0.444 147 E N 0.930 121.004 120.200 -0.209 0.000 2.051 147 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 147 E C 1.631 178.182 176.600 -0.082 0.000 0.991 147 E CA 1.249 57.554 56.400 -0.158 0.000 0.799 147 E CB 0.114 29.699 29.700 -0.192 0.000 0.748 147 E HN 0.199 nan 8.360 nan 0.000 0.449 148 N N 0.709 119.365 118.700 -0.075 0.000 2.166 148 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 148 N C 1.472 176.963 175.510 -0.032 0.000 1.019 148 N CA 1.146 54.167 53.050 -0.048 0.000 0.856 148 N CB -0.108 38.351 38.487 -0.047 0.000 0.993 148 N HN 0.265 nan 8.380 nan 0.000 0.426 149 E N 0.237 120.416 120.200 -0.034 0.000 2.077 149 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 149 E C 2.011 178.610 176.600 -0.001 0.000 0.989 149 E CA 0.673 57.064 56.400 -0.016 0.000 0.800 149 E CB 0.026 29.714 29.700 -0.019 0.000 0.746 149 E HN 0.281 nan 8.360 nan 0.000 0.452 150 R N 0.881 121.375 120.500 -0.011 0.000 2.080 150 R HA -0.170 4.169 4.340 -0.002 0.000 0.236 150 R C 2.350 178.670 176.300 0.034 0.000 1.137 150 R CA 1.222 57.326 56.100 0.007 0.000 0.943 150 R CB -0.357 29.939 30.300 -0.007 0.000 0.846 150 R HN 0.149 nan 8.270 nan 0.000 0.431 151 L N 0.702 121.942 121.223 0.027 0.000 2.051 151 L HA -0.264 4.075 4.340 -0.002 0.000 0.214 151 L C 2.474 179.408 176.870 0.106 0.000 1.076 151 L CA 1.084 55.958 54.840 0.057 0.000 0.758 151 L CB -0.456 41.611 42.059 0.014 0.000 0.890 151 L HN 0.248 nan 8.230 nan 0.000 0.433 152 L N -0.218 121.046 121.223 0.069 0.000 2.027 152 L HA -0.188 4.151 4.340 -0.002 0.000 0.206 152 L C 2.783 179.744 176.870 0.153 0.000 1.074 152 L CA 1.812 56.713 54.840 0.102 0.000 0.745 152 L CB -0.742 41.343 42.059 0.044 0.000 0.898 152 L HN 0.283 nan 8.230 nan 0.000 0.433 153 R N -0.934 119.623 120.500 0.095 0.000 2.148 153 R HA -0.141 4.198 4.340 -0.002 0.000 0.223 153 R C 1.841 178.190 176.300 0.082 0.000 1.088 153 R CA 1.513 57.660 56.100 0.078 0.000 0.985 153 R CB -0.626 29.701 30.300 0.045 0.000 0.880 153 R HN 0.327 nan 8.270 nan 0.000 0.451 154 D N 0.148 120.608 120.400 0.099 0.000 2.178 154 D HA -0.185 4.454 4.640 -0.002 0.000 0.202 154 D C 1.305 177.673 176.300 0.112 0.000 0.974 154 D CA 0.841 54.894 54.000 0.088 0.000 0.841 154 D CB -0.179 40.676 40.800 0.093 0.000 0.953 154 D HN 0.450 nan 8.370 nan 0.000 0.478 155 W N 1.760 123.056 121.300 -0.006 0.000 2.453 155 W HA -0.041 4.618 4.660 -0.002 0.000 0.289 155 W C 1.768 178.286 176.519 -0.002 0.000 1.215 155 W CA 0.477 57.818 57.345 -0.008 0.000 1.297 155 W CB -0.494 28.958 29.460 -0.015 0.000 1.113 155 W HN -0.020 nan 8.180 nan 0.000 0.551 156 N N 0.710 119.459 118.700 0.083 0.000 2.289 156 N HA -0.243 4.496 4.740 -0.002 0.000 0.184 156 N C 1.415 176.876 175.510 -0.082 0.000 1.016 156 N CA 1.619 54.674 53.050 0.009 0.000 0.872 156 N CB -0.387 38.141 38.487 0.069 0.000 0.973 156 N HN -0.033 nan 8.380 nan 0.000 0.433 157 D N 0.029 120.383 120.400 -0.077 0.000 2.144 157 D HA -0.094 4.545 4.640 -0.002 0.000 0.200 157 D C 1.935 178.151 176.300 -0.140 0.000 0.978 157 D CA 0.675 54.628 54.000 -0.078 0.000 0.833 157 D CB -0.008 40.764 40.800 -0.045 0.000 0.961 157 D HN 0.053 nan 8.370 nan 0.000 0.470 158 V N 0.378 120.132 119.914 -0.267 0.000 2.343 158 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 158 V C 2.558 178.479 176.094 -0.288 0.000 1.051 158 V CA 2.002 64.094 62.300 -0.347 0.000 1.036 158 V CB -0.812 30.613 31.823 -0.665 0.000 0.654 158 V HN 0.276 nan 8.190 nan 0.000 0.451 159 Q N 1.184 120.776 119.800 -0.347 0.000 2.014 159 Q HA -0.172 4.167 4.340 -0.002 0.000 0.207 159 Q C 2.201 178.200 176.000 -0.002 0.000 0.993 159 Q CA 2.694 58.406 55.803 -0.152 0.000 0.850 159 Q CB -1.179 27.492 28.738 -0.111 0.000 0.916 159 Q HN 0.508 nan 8.270 nan 0.000 0.417 160 G N -0.053 108.727 108.800 -0.033 0.000 2.440 160 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.218 160 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.218 160 G C 1.471 176.365 174.900 -0.009 0.000 1.154 160 G CA 0.935 46.028 45.100 -0.012 0.000 0.767 160 G HN 0.384 nan 8.290 nan 0.000 0.552 161 R N -0.979 119.510 120.500 -0.018 0.000 2.096 161 R HA -0.007 4.332 4.340 -0.002 0.000 0.235 161 R C 2.256 178.568 176.300 0.020 0.000 1.127 161 R CA 1.121 57.214 56.100 -0.012 0.000 0.968 161 R CB -0.450 29.835 30.300 -0.024 0.000 0.861 161 R HN 0.427 nan 8.270 nan 0.000 0.440 162 F N 2.105 121.992 119.950 -0.105 0.000 2.075 162 F HA -0.163 4.363 4.527 -0.002 0.000 0.297 162 F C 1.853 177.617 175.800 -0.060 0.000 1.113 162 F CA 1.607 59.554 58.000 -0.088 0.000 1.218 162 F CB -0.213 38.722 39.000 -0.109 0.000 0.984 162 F HN -0.064 nan 8.300 nan 0.000 0.472 163 E N 0.461 120.587 120.200 -0.123 0.000 2.070 163 E HA -0.199 4.150 4.350 -0.002 0.000 0.197 163 E C 1.060 177.535 176.600 -0.209 0.000 1.004 163 E CA 1.229 57.504 56.400 -0.210 0.000 0.805 163 E CB -0.208 29.461 29.700 -0.051 0.000 0.744 163 E HN 0.393 nan 8.360 nan 0.000 0.451 167 S N 1.359 116.959 115.700 -0.167 0.000 2.387 167 S HA -0.209 4.260 4.470 -0.002 0.000 0.230 167 S C 2.054 176.607 174.600 -0.078 0.000 1.035 167 S CA 2.143 60.282 58.200 -0.102 0.000 1.014 167 S CB -0.382 62.767 63.200 -0.086 0.000 0.836 167 S HN 0.857 nan 8.310 nan 0.000 0.466 168 A N 1.258 124.027 122.820 -0.084 0.000 1.972 168 A HA -0.132 4.187 4.320 -0.002 0.000 0.219 168 A C 2.024 179.578 177.584 -0.051 0.000 1.169 168 A CA 1.779 53.782 52.037 -0.057 0.000 0.635 168 A CB -0.384 18.582 19.000 -0.057 0.000 0.810 168 A HN 0.513 nan 8.150 nan 0.000 0.446 169 K N -0.096 120.262 120.400 -0.070 0.000 2.029 169 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 169 K C 1.653 178.226 176.600 -0.045 0.000 1.042 169 K CA 1.129 57.382 56.287 -0.058 0.000 0.949 169 K CB -0.259 32.199 32.500 -0.070 0.000 0.740 169 K HN 0.484 nan 8.250 nan 0.000 0.442 170 E N 0.307 120.474 120.200 -0.054 0.000 2.393 170 E HA -0.212 4.137 4.350 -0.002 0.000 0.201 170 E C 1.381 177.966 176.600 -0.024 0.000 1.025 170 E CA 0.781 57.158 56.400 -0.038 0.000 0.856 170 E CB 0.018 29.690 29.700 -0.046 0.000 0.771 170 E HN 0.421 nan 8.360 nan 0.000 0.526 171 A N 1.011 123.818 122.820 -0.023 0.000 2.179 171 A HA 0.074 4.394 4.320 -0.002 0.000 0.224 171 A C 2.003 179.593 177.584 0.011 0.000 1.759 171 A CA -0.118 51.914 52.037 -0.008 0.000 0.688 171 A CB -0.725 18.268 19.000 -0.012 0.000 1.342 171 A HN 0.094 nan 8.150 nan 0.000 0.543 172 L N 0.607 121.839 121.223 0.015 0.000 2.166 172 L HA -0.411 3.928 4.340 -0.002 0.000 0.228 172 L C 2.766 179.677 176.870 0.069 0.000 1.101 172 L CA 2.590 57.458 54.840 0.047 0.000 0.821 172 L CB -0.845 41.224 42.059 0.016 0.000 0.908 172 L HN 0.813 nan 8.230 nan 0.000 0.447 173 E N -1.124 119.093 120.200 0.028 0.000 2.015 173 E HA -0.186 4.164 4.350 -0.002 0.000 0.191 173 E C 1.855 178.487 176.600 0.053 0.000 0.991 173 E CA 1.734 58.155 56.400 0.035 0.000 0.802 173 E CB -0.655 29.048 29.700 0.004 0.000 0.759 173 E HN 0.333 nan 8.360 nan 0.000 0.447 174 T N 1.115 115.687 114.554 0.030 0.000 2.803 174 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 174 T C 0.701 175.419 174.700 0.031 0.000 1.052 174 T CA 1.687 63.802 62.100 0.025 0.000 1.136 174 T CB -0.238 68.637 68.868 0.011 0.000 0.864 174 T HN 0.287 nan 8.240 nan 0.000 0.467 175 D N 0.232 120.656 120.400 0.039 0.000 2.929 175 D HA 0.251 4.890 4.640 -0.002 0.000 0.246 175 D C 2.044 178.374 176.300 0.050 0.000 1.237 175 D CA -0.606 53.413 54.000 0.032 0.000 1.171 175 D CB -0.853 39.959 40.800 0.021 0.000 0.933 175 D HN -0.010 nan 8.370 nan 0.000 0.216 176 L N -0.566 120.689 121.223 0.054 0.000 2.443 176 L HA -0.296 4.043 4.340 -0.002 0.000 0.228 176 L C 0.399 177.228 176.870 -0.069 0.000 1.137 176 L CA 1.937 56.804 54.840 0.046 0.000 0.859 176 L CB -0.369 41.812 42.059 0.205 0.000 0.949 176 L HN 0.310 nan 8.230 nan 0.000 0.449 177 Y N 0.673 120.968 120.300 -0.009 0.000 2.888 177 Y HA 0.382 4.931 4.550 -0.002 0.000 0.341 177 Y C 0.341 176.237 175.900 -0.007 0.000 1.241 177 Y CA -0.126 57.970 58.100 -0.008 0.000 1.440 177 Y CB 0.224 38.679 38.460 -0.008 0.000 1.517 177 Y HN 0.116 nan 8.280 nan 0.000 0.518 178 K N 0.000 120.396 120.400 -0.006 0.000 2.780 178 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 178 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 178 K CB 0.000 32.505 32.500 0.009 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543