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 3l33_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcEEN SLPYQVSLNX XSGSHFcGGS LISEQWVVSA AHcYKTRIQV DATA SEQUENCE RLXGEHNIKV LEGNEQFINA AKIIRHPKYN RDTLDNDIML IKLSSPAVIN DATA SEQUENCE ARVSTISLPT XAPPAXAGTE cLISGWGNTL SFGADYPDEL KcLDAPVLTQ DATA SEQUENCE AEcKASYPGK ITNSMFcVFL EGKDScQRDA GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GHXGcWKNRP GVYTKVYNYV DWIKDTIAAN S 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.087 176.117 -0.049 0.000 1.063 16 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 16 I CB 0.000 37.939 38.000 -0.102 0.000 1.214 17 V N 4.271 124.166 119.914 -0.033 0.000 2.465 17 V HA 0.650 4.769 4.120 -0.002 0.000 0.279 17 V C 1.258 177.342 176.094 -0.017 0.000 1.045 17 V CA 0.620 62.903 62.300 -0.029 0.000 0.938 17 V CB 1.294 33.100 31.823 -0.027 0.000 0.986 17 V HN 1.143 nan 8.190 nan 0.000 0.467 18 G N 3.618 112.409 108.800 -0.014 0.000 2.198 18 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.260 18 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.260 18 G C 0.440 175.344 174.900 0.007 0.000 1.025 18 G CA 0.343 45.435 45.100 -0.013 0.000 0.769 18 G HN 1.305 nan 8.290 nan 0.000 0.507 19 G N -0.871 107.934 108.800 0.008 0.000 2.990 19 G HA2 0.934 4.893 3.960 -0.002 0.000 0.208 19 G HA3 0.934 4.893 3.960 -0.002 0.000 0.208 19 G C -0.424 174.531 174.900 0.092 0.000 1.334 19 G CA -0.408 44.706 45.100 0.024 0.000 1.024 19 G HN 1.277 nan 8.290 nan 0.000 0.574 20 Y N -3.002 117.281 120.300 -0.028 0.000 2.644 20 Y HA 0.702 5.251 4.550 -0.002 0.000 0.338 20 Y C -0.210 175.671 175.900 -0.031 0.000 1.119 20 Y CA -1.383 56.704 58.100 -0.022 0.000 1.060 20 Y CB 0.590 39.042 38.460 -0.013 0.000 1.294 20 Y HN 0.421 nan 8.280 nan 0.000 0.472 21 T N 2.375 117.021 114.554 0.153 0.000 2.834 21 T HA 0.217 4.566 4.350 -0.002 0.000 0.298 21 T C 0.070 174.858 174.700 0.148 0.000 0.966 21 T CA -0.273 61.871 62.100 0.074 0.000 1.141 21 T CB -0.381 68.560 68.868 0.121 0.000 0.905 21 T HN 0.769 nan 8.240 nan 0.000 0.535 22 c N 3.102 121.700 118.600 -0.004 0.000 2.745 22 c HA 0.074 4.643 4.570 -0.002 0.000 0.387 22 c C 1.848 176.040 174.090 0.170 0.000 1.312 22 c CA -0.328 56.029 56.329 0.048 0.000 2.204 22 c CB -0.281 42.178 42.510 -0.086 0.000 2.686 22 c HN 0.851 nan 8.230 nan 0.000 0.705 23 E N 0.498 120.765 120.200 0.111 0.000 2.303 23 E HA 0.097 4.446 4.350 -0.002 0.000 0.211 23 E C 0.167 176.741 176.600 -0.042 0.000 1.223 23 E CA 0.080 56.510 56.400 0.050 0.000 1.344 23 E CB -0.928 28.799 29.700 0.045 0.000 1.299 23 E HN 0.621 nan 8.360 nan 0.000 0.441 24 E N 1.532 121.678 120.200 -0.091 0.000 4.247 24 E HA -0.376 3.973 4.350 -0.002 0.000 0.264 24 E C -0.252 176.284 176.600 -0.108 0.000 1.893 24 E CA 0.952 57.170 56.400 -0.303 0.000 1.098 24 E CB -1.103 28.247 29.700 -0.584 0.000 0.901 24 E HN 0.672 nan 8.360 nan 0.000 0.336 25 N N 1.627 120.309 118.700 -0.031 0.000 2.829 25 N HA -0.267 4.472 4.740 -0.002 0.000 0.250 25 N C 0.294 175.784 175.510 -0.032 0.000 1.090 25 N CA 0.937 53.969 53.050 -0.031 0.000 0.781 25 N CB -1.235 37.231 38.487 -0.035 0.000 1.124 25 N HN 0.508 nan 8.380 nan 0.000 0.559 26 S N -0.811 114.868 115.700 -0.035 0.000 2.511 26 S HA 0.246 4.715 4.470 -0.002 0.000 0.214 26 S C 0.461 175.021 174.600 -0.067 0.000 0.997 26 S CA -0.086 58.099 58.200 -0.024 0.000 0.908 26 S CB 0.481 63.683 63.200 0.004 0.000 0.803 26 S HN 0.196 nan 8.310 nan 0.000 0.504 27 L N 2.875 123.996 121.223 -0.171 0.000 2.679 27 L HA 0.456 4.795 4.340 -0.002 0.000 0.238 27 L C -1.890 174.677 176.870 -0.505 0.000 1.330 27 L CA -1.643 52.922 54.840 -0.457 0.000 0.935 27 L CB 1.250 42.979 42.059 -0.549 0.000 1.243 27 L HN 0.002 nan 8.230 nan 0.000 0.484 28 P HA -0.212 nan 4.420 nan 0.000 0.223 28 P C 0.906 178.154 177.300 -0.086 0.000 1.144 28 P CA 1.337 64.371 63.100 -0.109 0.000 0.783 28 P CB -0.047 31.656 31.700 0.005 0.000 0.771 29 Y N -1.043 119.269 120.300 0.020 0.000 2.500 29 Y HA 0.329 4.878 4.550 -0.002 0.000 0.270 29 Y C 1.246 177.164 175.900 0.031 0.000 1.134 29 Y CA -1.026 57.090 58.100 0.026 0.000 1.293 29 Y CB -1.416 37.059 38.460 0.024 0.000 1.063 29 Y HN -0.142 nan 8.280 nan 0.000 0.534 30 Q N 2.791 122.425 119.800 -0.277 0.000 2.289 30 Q HA 0.398 4.737 4.340 -0.002 0.000 0.273 30 Q C -0.367 175.675 176.000 0.071 0.000 1.029 30 Q CA -0.267 55.486 55.803 -0.082 0.000 0.896 30 Q CB 1.005 29.590 28.738 -0.255 0.000 1.182 30 Q HN 0.354 nan 8.270 nan 0.000 0.385 31 V N 0.975 120.972 119.914 0.139 0.000 3.113 31 V HA 0.929 5.048 4.120 -0.002 0.000 0.316 31 V C -0.570 175.658 176.094 0.222 0.000 1.125 31 V CA -0.446 61.938 62.300 0.140 0.000 1.026 31 V CB 1.856 33.721 31.823 0.070 0.000 1.080 31 V HN 0.875 nan 8.190 nan 0.000 0.444 32 S N 1.398 117.173 115.700 0.124 0.000 2.526 32 S HA 0.778 5.247 4.470 -0.002 0.000 0.293 32 S C -0.896 173.691 174.600 -0.021 0.000 1.092 32 S CA -0.814 57.472 58.200 0.145 0.000 0.980 32 S CB 1.383 64.625 63.200 0.070 0.000 1.048 32 S HN 0.868 nan 8.310 nan 0.000 0.483 33 L N 3.416 124.507 121.223 -0.221 0.000 2.295 33 L HA 0.595 4.934 4.340 -0.002 0.000 0.285 33 L C 0.307 176.991 176.870 -0.309 0.000 1.035 33 L CA -0.720 53.908 54.840 -0.353 0.000 0.806 33 L CB 0.976 42.629 42.059 -0.677 0.000 1.214 33 L HN 0.739 nan 8.230 nan 0.000 0.426 38 G N 0.891 109.669 108.800 -0.037 0.000 2.471 38 G HA2 0.308 4.267 3.960 -0.002 0.000 0.219 38 G HA3 0.308 4.267 3.960 -0.002 0.000 0.219 38 G C 0.521 175.428 174.900 0.013 0.000 1.125 38 G CA 1.518 46.605 45.100 -0.020 0.000 0.775 38 G HN 0.851 nan 8.290 nan 0.000 0.548 39 S N -2.412 113.321 115.700 0.055 0.000 2.694 39 S HA 0.262 4.731 4.470 -0.002 0.000 0.273 39 S C -1.479 173.220 174.600 0.165 0.000 1.180 39 S CA -0.765 57.483 58.200 0.080 0.000 0.864 39 S CB 0.310 63.533 63.200 0.038 0.000 1.198 39 S HN 0.243 nan 8.310 nan 0.000 0.499 40 H N 1.315 120.396 119.070 0.018 0.000 2.899 40 H HA 0.366 4.921 4.556 -0.002 0.000 0.303 40 H C 0.255 175.638 175.328 0.091 0.000 1.042 40 H CA 1.029 57.066 56.048 -0.018 0.000 1.479 40 H CB 0.221 29.882 29.762 -0.169 0.000 1.493 40 H HN 0.614 nan 8.280 nan 0.000 0.534 41 F N 2.158 121.783 119.950 -0.543 0.000 2.883 41 F HA 0.371 4.897 4.527 -0.002 0.000 0.351 41 F C -0.614 174.992 175.800 -0.323 0.000 0.970 41 F CA -0.545 57.259 58.000 -0.326 0.000 1.130 41 F CB 0.340 39.241 39.000 -0.165 0.000 1.015 41 F HN 0.279 nan 8.300 nan 0.000 0.585 42 c N 1.007 118.912 118.600 -1.158 0.000 3.239 42 c HA 0.796 5.365 4.570 -0.002 0.000 0.317 42 c C 0.720 174.537 174.090 -0.454 0.000 1.310 42 c CA -0.523 55.392 56.329 -0.691 0.000 1.371 42 c CB 1.117 43.211 42.510 -0.693 0.000 1.714 42 c HN 0.698 nan 8.230 nan 0.000 0.473 43 G N 0.111 108.857 108.800 -0.090 0.000 2.557 43 G HA2 0.814 4.773 3.960 -0.002 0.000 0.302 43 G HA3 0.814 4.773 3.960 -0.002 0.000 0.302 43 G C -0.193 174.712 174.900 0.009 0.000 1.311 43 G CA 0.213 45.371 45.100 0.098 0.000 1.030 43 G HN 1.390 nan 8.290 nan 0.000 0.509 44 G N -2.022 106.822 108.800 0.073 0.000 2.495 44 G HA2 0.520 4.479 3.960 -0.002 0.000 0.294 44 G HA3 0.520 4.479 3.960 -0.002 0.000 0.294 44 G C -1.433 173.538 174.900 0.119 0.000 1.397 44 G CA -0.283 44.856 45.100 0.065 0.000 0.790 44 G HN 0.906 nan 8.290 nan 0.000 0.486 45 S N -0.586 115.189 115.700 0.126 0.000 2.594 45 S HA 0.480 4.949 4.470 -0.002 0.000 0.296 45 S C -0.845 173.846 174.600 0.151 0.000 1.124 45 S CA -0.469 57.836 58.200 0.174 0.000 1.011 45 S CB 1.688 64.976 63.200 0.146 0.000 1.016 45 S HN 0.734 nan 8.310 nan 0.000 0.485 46 L N 4.984 126.311 121.223 0.172 0.000 2.385 46 L HA 0.400 4.739 4.340 -0.002 0.000 0.281 46 L C 0.532 177.481 176.870 0.131 0.000 1.106 46 L CA 0.270 55.195 54.840 0.142 0.000 0.856 46 L CB -0.103 42.031 42.059 0.126 0.000 1.186 46 L HN 0.792 nan 8.230 nan 0.000 0.453 47 I N 1.063 121.707 120.570 0.124 0.000 4.018 47 I HA 0.417 4.586 4.170 -0.002 0.000 0.337 47 I C 0.468 176.642 176.117 0.095 0.000 1.327 47 I CA -0.045 61.308 61.300 0.088 0.000 1.100 47 I CB 0.040 38.083 38.000 0.073 0.000 1.025 47 I HN 0.565 nan 8.210 nan 0.000 0.396 48 S N 0.312 116.092 115.700 0.133 0.000 2.622 48 S HA 0.202 4.671 4.470 -0.002 0.000 0.275 48 S C 0.146 174.832 174.600 0.143 0.000 1.112 48 S CA -0.573 57.715 58.200 0.146 0.000 0.837 48 S CB 1.105 64.430 63.200 0.209 0.000 1.082 48 S HN 0.322 nan 8.310 nan 0.000 0.456 49 E N 1.049 121.316 120.200 0.112 0.000 2.267 49 E HA -0.149 4.201 4.350 -0.002 0.000 0.197 49 E C 1.109 177.735 176.600 0.043 0.000 0.998 49 E CA 1.096 57.538 56.400 0.070 0.000 0.830 49 E CB 0.026 29.758 29.700 0.054 0.000 0.751 49 E HN 0.543 nan 8.360 nan 0.000 0.491 50 Q N -1.452 118.387 119.800 0.066 0.000 2.189 50 Q HA 0.087 4.426 4.340 -0.002 0.000 0.223 50 Q C -0.803 175.015 176.000 -0.303 0.000 0.828 50 Q CA -0.187 55.539 55.803 -0.128 0.000 0.967 50 Q CB 0.743 29.354 28.738 -0.212 0.000 1.139 50 Q HN 0.140 nan 8.270 nan 0.000 0.497 51 W N 0.206 121.504 121.300 -0.002 0.000 2.785 51 W HA 0.529 5.188 4.660 -0.002 0.000 0.333 51 W C -0.796 175.728 176.519 0.008 0.000 1.062 51 W CA -0.610 56.732 57.345 -0.006 0.000 1.233 51 W CB 1.438 30.883 29.460 -0.024 0.000 1.413 51 W HN -0.356 nan 8.180 nan 0.000 0.489 52 V N 3.604 123.665 119.914 0.245 0.000 2.680 52 V HA 0.529 4.648 4.120 -0.002 0.000 0.309 52 V C -0.542 175.662 176.094 0.183 0.000 1.052 52 V CA -1.125 61.274 62.300 0.165 0.000 0.908 52 V CB 1.878 33.754 31.823 0.088 0.000 1.001 52 V HN 0.272 nan 8.190 nan 0.000 0.431 53 V N 3.528 123.530 119.914 0.146 0.000 2.427 53 V HA 0.705 4.824 4.120 -0.002 0.000 0.286 53 V C 0.220 176.369 176.094 0.092 0.000 1.034 53 V CA 0.185 62.565 62.300 0.133 0.000 0.893 53 V CB 1.546 33.441 31.823 0.121 0.000 0.982 53 V HN 0.965 nan 8.190 nan 0.000 0.452 54 S N 2.821 118.562 115.700 0.070 0.000 2.998 54 S HA 0.886 5.355 4.470 -0.002 0.000 0.321 54 S C -0.486 174.091 174.600 -0.038 0.000 1.171 54 S CA 0.075 58.279 58.200 0.007 0.000 0.882 54 S CB 1.708 64.892 63.200 -0.027 0.000 1.301 54 S HN 1.084 nan 8.310 nan 0.000 0.629 55 A N 0.456 123.200 122.820 -0.127 0.000 2.304 55 A HA 0.745 5.064 4.320 -0.002 0.000 0.301 55 A C 1.063 178.482 177.584 -0.275 0.000 1.132 55 A CA 0.139 52.041 52.037 -0.225 0.000 0.819 55 A CB 0.469 19.241 19.000 -0.380 0.000 1.094 55 A HN 1.269 nan 8.150 nan 0.000 0.492 56 A N 0.841 123.447 122.820 -0.357 0.000 2.015 56 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 56 A C 1.708 179.040 177.584 -0.419 0.000 1.163 56 A CA 1.633 53.378 52.037 -0.486 0.000 0.646 56 A CB -0.919 17.501 19.000 -0.968 0.000 0.806 56 A HN 1.056 nan 8.150 nan 0.000 0.448 57 H N -2.268 116.634 119.070 -0.281 0.000 2.547 57 H HA -0.003 4.552 4.556 -0.001 0.000 0.272 57 H C 1.012 176.398 175.328 0.097 0.000 0.989 57 H CA 1.157 57.199 56.048 -0.011 0.000 1.214 57 H CB -0.557 29.265 29.762 0.100 0.000 1.389 57 H HN 0.385 nan 8.280 nan 0.000 0.577 58 c N 1.801 120.294 118.600 -0.177 0.000 2.524 58 c HA 0.095 4.664 4.570 -0.002 0.000 0.301 58 c C 0.649 174.875 174.090 0.225 0.000 1.296 58 c CA -0.758 55.620 56.329 0.082 0.000 1.683 58 c CB -2.763 39.705 42.510 -0.069 0.000 1.764 58 c HN 0.502 nan 8.230 nan 0.000 0.597 59 Y N 3.207 123.538 120.300 0.051 0.000 2.511 59 Y HA 0.361 4.910 4.550 -0.002 0.000 0.332 59 Y C 0.397 176.330 175.900 0.055 0.000 1.177 59 Y CA 0.683 58.817 58.100 0.056 0.000 1.422 59 Y CB 0.203 38.677 38.460 0.023 0.000 1.271 59 Y HN 0.336 nan 8.280 nan 0.000 0.550 60 K N 2.844 122.771 120.400 -0.789 0.000 2.522 60 K HA 0.280 4.599 4.320 -0.002 0.000 0.275 60 K C 0.346 176.423 176.600 -0.872 0.000 1.006 60 K CA -0.786 55.077 56.287 -0.707 0.000 0.890 60 K CB 1.643 33.905 32.500 -0.396 0.000 1.475 60 K HN 0.449 nan 8.250 nan 0.000 0.441 61 T N 0.805 115.099 114.554 -0.432 0.000 2.821 61 T HA -0.031 4.318 4.350 -0.002 0.000 0.267 61 T C 0.207 174.808 174.700 -0.165 0.000 1.046 61 T CA 1.204 63.176 62.100 -0.215 0.000 1.139 61 T CB -0.006 68.824 68.868 -0.063 0.000 0.871 61 T HN 0.200 nan 8.240 nan 0.000 0.454 62 R N 0.514 120.919 120.500 -0.159 0.000 2.502 62 R HA 0.614 4.954 4.340 -0.002 0.000 0.300 62 R C -1.243 175.011 176.300 -0.076 0.000 0.984 62 R CA -0.374 55.669 56.100 -0.096 0.000 0.882 62 R CB 1.473 31.733 30.300 -0.068 0.000 1.180 62 R HN 0.249 nan 8.270 nan 0.000 0.444 63 I N 1.492 122.042 120.570 -0.033 0.000 2.582 63 I HA 0.295 4.464 4.170 -0.002 0.000 0.292 63 I C -0.231 175.908 176.117 0.038 0.000 1.066 63 I CA -0.816 60.509 61.300 0.041 0.000 1.053 63 I CB 2.820 40.864 38.000 0.074 0.000 1.241 63 I HN 0.328 nan 8.210 nan 0.000 0.421 64 Q N 4.644 124.486 119.800 0.071 0.000 2.282 64 Q HA 0.613 4.952 4.340 -0.002 0.000 0.260 64 Q C -1.681 174.354 176.000 0.059 0.000 0.964 64 Q CA -0.667 55.175 55.803 0.066 0.000 0.880 64 Q CB 2.242 31.035 28.738 0.091 0.000 1.286 64 Q HN 0.512 nan 8.270 nan 0.000 0.445 65 V N 4.658 124.590 119.914 0.030 0.000 2.435 65 V HA 0.488 4.607 4.120 -0.002 0.000 0.290 65 V C -0.220 175.850 176.094 -0.040 0.000 1.030 65 V CA -0.616 61.679 62.300 -0.007 0.000 0.881 65 V CB 1.483 33.294 31.823 -0.021 0.000 0.983 65 V HN 0.772 nan 8.190 nan 0.000 0.445 66 R N 4.551 124.997 120.500 -0.091 0.000 2.460 66 R HA 0.775 5.114 4.340 -0.002 0.000 0.303 66 R C -1.368 174.807 176.300 -0.207 0.000 0.968 66 R CA -0.634 55.311 56.100 -0.258 0.000 0.889 66 R CB 1.659 31.786 30.300 -0.288 0.000 1.123 66 R HN 0.469 nan 8.270 nan 0.000 0.455 70 E N 0.280 120.492 120.200 0.021 0.000 2.366 70 E HA 0.249 4.599 4.350 -0.002 0.000 0.266 70 E C 0.176 176.946 176.600 0.283 0.000 1.051 70 E CA -0.397 56.050 56.400 0.077 0.000 0.884 70 E CB 1.763 31.429 29.700 -0.058 0.000 1.006 70 E HN 0.375 nan 8.360 nan 0.000 0.417 71 H N 2.082 121.252 119.070 0.167 0.000 2.143 71 H HA 0.075 4.630 4.556 -0.001 0.000 0.238 71 H C -0.086 175.428 175.328 0.310 0.000 0.914 71 H CA -0.069 56.111 56.048 0.220 0.000 1.154 71 H CB 0.997 30.814 29.762 0.093 0.000 1.359 71 H HN 0.328 nan 8.280 nan 0.000 0.493 72 N N 2.305 121.120 118.700 0.191 0.000 2.420 72 N HA 0.073 4.812 4.740 -0.002 0.000 0.249 72 N C 1.137 176.620 175.510 -0.045 0.000 1.033 72 N CA -0.167 52.935 53.050 0.087 0.000 0.944 72 N CB 0.754 39.319 38.487 0.130 0.000 1.113 72 N HN 0.509 nan 8.380 nan 0.000 0.502 73 I N 0.221 120.637 120.570 -0.257 0.000 3.334 73 I HA 0.026 4.195 4.170 -0.002 0.000 0.282 73 I C 0.981 176.969 176.117 -0.215 0.000 1.313 73 I CA 0.585 61.609 61.300 -0.460 0.000 1.396 73 I CB 0.044 37.465 38.000 -0.965 0.000 1.054 73 I HN 0.128 nan 8.210 nan 0.000 0.495 74 K N 1.247 121.586 120.400 -0.101 0.000 2.267 74 K HA 0.234 4.553 4.320 -0.002 0.000 0.213 74 K C 1.147 177.745 176.600 -0.003 0.000 1.060 74 K CA 0.977 57.241 56.287 -0.039 0.000 0.935 74 K CB -0.404 32.087 32.500 -0.016 0.000 1.096 74 K HN 0.276 nan 8.250 nan 0.000 0.468 75 V N 0.697 120.622 119.914 0.019 0.000 3.930 75 V HA 0.327 4.446 4.120 -0.002 0.000 0.279 75 V C -0.067 176.053 176.094 0.043 0.000 1.009 75 V CA 0.035 62.357 62.300 0.036 0.000 1.018 75 V CB -0.154 31.701 31.823 0.052 0.000 1.220 75 V HN 0.366 nan 8.190 nan 0.000 0.448 76 L N -2.624 118.630 121.223 0.051 0.000 4.880 76 L HA 0.549 4.888 4.340 -0.002 0.000 0.251 76 L C -0.666 176.237 176.870 0.056 0.000 1.109 76 L CA 0.428 55.307 54.840 0.064 0.000 1.220 76 L CB -0.448 41.666 42.059 0.093 0.000 1.906 76 L HN 1.077 nan 8.230 nan 0.000 0.592 77 E N 2.915 123.144 120.200 0.049 0.000 3.083 77 E HA 0.165 4.514 4.350 -0.002 0.000 0.142 77 E C 0.499 177.122 176.600 0.037 0.000 0.646 77 E CA 0.865 57.294 56.400 0.047 0.000 2.888 77 E CB -1.270 28.465 29.700 0.058 0.000 2.063 77 E HN 1.288 nan 8.360 nan 0.000 0.772 78 G N 0.013 108.840 108.800 0.045 0.000 2.825 78 G HA2 0.340 4.299 3.960 -0.002 0.000 0.100 78 G HA3 0.340 4.299 3.960 -0.002 0.000 0.100 78 G C -0.066 174.866 174.900 0.054 0.000 1.195 78 G CA 0.909 46.031 45.100 0.037 0.000 1.317 78 G HN 0.818 nan 8.290 nan 0.000 0.632 79 N N -1.494 117.235 118.700 0.048 0.000 2.965 79 N HA -0.125 4.614 4.740 -0.002 0.000 0.158 79 N C -0.388 175.114 175.510 -0.015 0.000 1.346 79 N CA 1.572 54.633 53.050 0.018 0.000 1.503 79 N CB -1.161 37.334 38.487 0.014 0.000 1.060 79 N HN 0.585 nan 8.380 nan 0.000 0.668 80 E N 0.949 121.132 120.200 -0.028 0.000 2.319 80 E HA 0.449 4.798 4.350 -0.002 0.000 0.268 80 E C -0.516 175.946 176.600 -0.231 0.000 1.050 80 E CA -0.134 56.150 56.400 -0.193 0.000 0.878 80 E CB 0.907 30.401 29.700 -0.345 0.000 1.066 80 E HN 0.322 nan 8.360 nan 0.000 0.406 81 Q N 1.256 120.842 119.800 -0.358 0.000 2.309 81 Q HA 0.522 4.861 4.340 -0.002 0.000 0.264 81 Q C -1.079 174.626 176.000 -0.491 0.000 1.008 81 Q CA -0.635 55.031 55.803 -0.230 0.000 0.853 81 Q CB 1.580 30.259 28.738 -0.099 0.000 1.314 81 Q HN 0.419 nan 8.270 nan 0.000 0.448 82 F N 2.418 122.358 119.950 -0.017 0.000 2.445 82 F HA 0.536 5.062 4.527 -0.002 0.000 0.348 82 F C -0.348 175.438 175.800 -0.023 0.000 1.125 82 F CA -0.589 57.398 58.000 -0.021 0.000 0.983 82 F CB 0.986 39.972 39.000 -0.023 0.000 1.198 82 F HN 0.256 nan 8.300 nan 0.000 0.436 83 I N 2.462 123.086 120.570 0.089 0.000 2.533 83 I HA 0.269 4.438 4.170 -0.002 0.000 0.290 83 I C -0.423 175.705 176.117 0.018 0.000 1.056 83 I CA -0.947 60.376 61.300 0.039 0.000 1.057 83 I CB 2.009 40.006 38.000 -0.006 0.000 1.240 83 I HN 0.467 nan 8.210 nan 0.000 0.423 84 N N 4.072 122.776 118.700 0.007 0.000 2.482 84 N HA 0.359 5.098 4.740 -0.002 0.000 0.260 84 N C -0.355 175.132 175.510 -0.039 0.000 1.236 84 N CA -0.110 52.935 53.050 -0.007 0.000 0.938 84 N CB 1.183 39.663 38.487 -0.012 0.000 1.128 84 N HN 0.711 nan 8.380 nan 0.000 0.448 85 A N 2.059 124.856 122.820 -0.039 0.000 2.310 85 A HA 0.558 4.877 4.320 -0.002 0.000 0.300 85 A C 0.893 178.436 177.584 -0.068 0.000 1.269 85 A CA -0.101 51.897 52.037 -0.064 0.000 0.909 85 A CB -0.275 18.699 19.000 -0.044 0.000 1.144 85 A HN 0.847 nan 8.150 nan 0.000 0.540 86 A N 3.183 125.943 122.820 -0.100 0.000 2.072 86 A HA 0.208 4.527 4.320 -0.002 0.000 0.216 86 A C 0.882 178.424 177.584 -0.070 0.000 1.156 86 A CA 0.876 52.864 52.037 -0.083 0.000 0.701 86 A CB 0.087 19.028 19.000 -0.098 0.000 0.816 86 A HN 0.678 nan 8.150 nan 0.000 0.458 87 K N -0.300 120.041 120.400 -0.097 0.000 2.507 87 K HA 0.652 4.971 4.320 -0.002 0.000 0.251 87 K C -1.703 174.905 176.600 0.013 0.000 0.943 87 K CA -0.171 56.093 56.287 -0.039 0.000 0.794 87 K CB 2.238 34.701 32.500 -0.062 0.000 1.188 87 K HN 0.148 nan 8.250 nan 0.000 0.428 88 I N 4.850 125.480 120.570 0.100 0.000 2.493 88 I HA 0.360 4.529 4.170 -0.002 0.000 0.279 88 I C -0.860 175.426 176.117 0.281 0.000 1.045 88 I CA -0.582 60.820 61.300 0.169 0.000 1.106 88 I CB 1.066 39.138 38.000 0.119 0.000 1.216 88 I HN 0.441 nan 8.210 nan 0.000 0.459 89 I N 5.790 126.528 120.570 0.279 0.000 2.390 89 I HA 0.410 4.579 4.170 -0.002 0.000 0.283 89 I C 0.313 176.631 176.117 0.334 0.000 1.016 89 I CA -0.521 60.952 61.300 0.288 0.000 1.151 89 I CB 1.030 39.192 38.000 0.270 0.000 1.293 89 I HN 0.463 nan 8.210 nan 0.000 0.458 90 R N 3.279 123.913 120.500 0.224 0.000 2.694 90 R HA 0.138 4.477 4.340 -0.002 0.000 0.268 90 R C 0.458 176.868 176.300 0.182 0.000 1.061 90 R CA -0.438 55.743 56.100 0.136 0.000 1.133 90 R CB 0.376 30.657 30.300 -0.032 0.000 1.020 90 R HN 0.511 nan 8.270 nan 0.000 0.475 91 H N 3.561 122.570 119.070 -0.102 0.000 2.928 91 H HA -0.001 4.554 4.556 -0.001 0.000 0.338 91 H C -1.643 173.610 175.328 -0.125 0.000 1.047 91 H CA -1.287 54.520 56.048 -0.403 0.000 1.435 91 H CB 1.318 30.644 29.762 -0.726 0.000 1.428 91 H HN 0.371 nan 8.280 nan 0.000 0.590 92 P HA -0.067 nan 4.420 nan 0.000 0.222 92 P C 0.437 177.729 177.300 -0.013 0.000 1.147 92 P CA 1.516 64.522 63.100 -0.156 0.000 0.790 92 P CB 0.251 31.836 31.700 -0.192 0.000 0.780 93 K N -2.283 118.219 120.400 0.170 0.000 2.399 93 K HA 0.077 4.396 4.320 -0.002 0.000 0.204 93 K C 0.077 176.800 176.600 0.204 0.000 1.023 93 K CA -0.604 55.815 56.287 0.220 0.000 1.127 93 K CB -0.068 32.582 32.500 0.251 0.000 0.856 93 K HN 0.061 nan 8.250 nan 0.000 0.514 94 Y N 2.340 122.693 120.300 0.089 0.000 2.717 94 Y HA -0.075 4.474 4.550 -0.002 0.000 0.330 94 Y C -0.275 175.619 175.900 -0.010 0.000 1.217 94 Y CA -0.145 57.957 58.100 0.004 0.000 1.506 94 Y CB 0.079 38.533 38.460 -0.010 0.000 1.268 94 Y HN 0.016 nan 8.280 nan 0.000 0.561 95 N N 5.339 123.698 118.700 -0.568 0.000 2.417 95 N HA 0.279 5.018 4.740 -0.002 0.000 0.274 95 N C 0.524 175.487 175.510 -0.912 0.000 0.987 95 N CA -0.685 52.015 53.050 -0.583 0.000 0.912 95 N CB 0.730 39.046 38.487 -0.284 0.000 1.177 95 N HN 0.703 nan 8.380 nan 0.000 0.490 96 R N 1.570 121.626 120.500 -0.739 0.000 2.235 96 R HA -0.044 4.295 4.340 -0.002 0.000 0.213 96 R C -0.046 176.080 176.300 -0.291 0.000 1.059 96 R CA 0.920 56.720 56.100 -0.501 0.000 0.997 96 R CB 0.172 30.341 30.300 -0.217 0.000 0.884 96 R HN 0.665 nan 8.270 nan 0.000 0.462 97 D N -1.173 119.065 120.400 -0.269 0.000 2.338 97 D HA -0.046 4.594 4.640 -0.002 0.000 0.208 97 D C 1.697 177.860 176.300 -0.229 0.000 0.997 97 D CA 1.280 55.157 54.000 -0.204 0.000 0.880 97 D CB 0.318 41.027 40.800 -0.151 0.000 0.980 97 D HN 0.260 nan 8.370 nan 0.000 0.509 98 T N -2.100 112.307 114.554 -0.244 0.000 2.990 98 T HA 0.206 4.555 4.350 -0.002 0.000 0.250 98 T C 1.345 175.879 174.700 -0.277 0.000 1.041 98 T CA -0.127 61.831 62.100 -0.237 0.000 1.010 98 T CB 0.429 69.204 68.868 -0.155 0.000 1.003 98 T HN 0.111 nan 8.240 nan 0.000 0.499 99 L N 0.193 121.262 121.223 -0.258 0.000 4.759 99 L HA -0.140 4.199 4.340 -0.002 0.000 0.419 99 L C -0.127 176.781 176.870 0.063 0.000 1.093 99 L CA 0.379 55.156 54.840 -0.105 0.000 1.037 99 L CB -2.168 39.729 42.059 -0.271 0.000 2.095 99 L HN 0.356 nan 8.230 nan 0.000 0.739 100 D N 1.805 122.196 120.400 -0.013 0.000 2.455 100 D HA 0.079 4.718 4.640 -0.002 0.000 0.241 100 D C 0.945 177.310 176.300 0.108 0.000 1.138 100 D CA 0.733 54.761 54.000 0.046 0.000 0.877 100 D CB 0.317 41.112 40.800 -0.009 0.000 1.187 100 D HN 0.257 nan 8.370 nan 0.000 0.451 101 N N 2.400 121.153 118.700 0.088 0.000 2.738 101 N HA -0.235 4.504 4.740 -0.002 0.000 0.249 101 N C -0.912 174.576 175.510 -0.037 0.000 1.047 101 N CA 0.448 53.456 53.050 -0.071 0.000 0.707 101 N CB -0.941 37.447 38.487 -0.164 0.000 0.937 101 N HN 0.497 nan 8.380 nan 0.000 0.545 102 D N 1.199 121.621 120.400 0.037 0.000 2.608 102 D HA 0.420 5.059 4.640 -0.002 0.000 0.224 102 D C 0.062 176.244 176.300 -0.198 0.000 1.123 102 D CA 0.083 54.077 54.000 -0.010 0.000 1.030 102 D CB -0.228 40.683 40.800 0.185 0.000 1.093 102 D HN 0.493 nan 8.370 nan 0.000 0.497 103 I N 1.514 121.885 120.570 -0.331 0.000 2.913 103 I HA 0.478 4.647 4.170 -0.002 0.000 0.302 103 I C -1.630 174.404 176.117 -0.139 0.000 1.246 103 I CA -0.963 60.168 61.300 -0.281 0.000 1.010 103 I CB 1.956 39.664 38.000 -0.487 0.000 1.259 103 I HN 0.119 nan 8.210 nan 0.000 0.434 104 M N 6.874 126.508 119.600 0.057 0.000 2.413 104 M HA 0.521 5.000 4.480 -0.002 0.000 0.287 104 M C -2.333 174.139 176.300 0.286 0.000 1.186 104 M CA -0.512 54.909 55.300 0.202 0.000 0.927 104 M CB 2.141 34.795 32.600 0.090 0.000 1.715 104 M HN 0.475 nan 8.290 nan 0.000 0.478 105 L N 4.484 125.921 121.223 0.356 0.000 2.342 105 L HA 0.692 5.031 4.340 -0.002 0.000 0.271 105 L C -1.116 175.932 176.870 0.297 0.000 1.008 105 L CA -0.823 54.201 54.840 0.307 0.000 0.818 105 L CB 2.308 44.506 42.059 0.231 0.000 1.296 105 L HN 0.676 nan 8.230 nan 0.000 0.427 106 I N 2.305 123.031 120.570 0.260 0.000 2.466 106 I HA 0.303 4.472 4.170 -0.002 0.000 0.289 106 I C -0.429 175.608 176.117 -0.133 0.000 1.026 106 I CA -0.614 60.738 61.300 0.086 0.000 1.078 106 I CB 2.157 40.177 38.000 0.033 0.000 1.249 106 I HN 0.486 nan 8.210 nan 0.000 0.429 107 K N 7.227 127.329 120.400 -0.496 0.000 2.227 107 K HA 0.515 4.834 4.320 -0.002 0.000 0.280 107 K C -0.796 175.499 176.600 -0.509 0.000 1.041 107 K CA -0.557 55.113 56.287 -1.029 0.000 0.905 107 K CB 0.863 32.545 32.500 -1.363 0.000 1.068 107 K HN 0.543 nan 8.250 nan 0.000 0.470 108 L N 3.370 124.329 121.223 -0.439 0.000 2.439 108 L HA 0.027 4.366 4.340 -0.002 0.000 0.269 108 L C 1.694 178.428 176.870 -0.225 0.000 1.179 108 L CA -0.275 54.420 54.840 -0.241 0.000 0.828 108 L CB 1.241 43.198 42.059 -0.170 0.000 1.106 108 L HN 0.838 nan 8.230 nan 0.000 0.467 109 S N -0.007 115.609 115.700 -0.141 0.000 2.423 109 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 109 S C 0.729 175.277 174.600 -0.087 0.000 1.014 109 S CA 0.447 58.583 58.200 -0.107 0.000 0.965 109 S CB -0.219 62.940 63.200 -0.068 0.000 0.785 109 S HN 0.747 nan 8.310 nan 0.000 0.495 110 S N 0.807 116.462 115.700 -0.076 0.000 2.570 110 S HA 0.716 5.185 4.470 -0.002 0.000 0.286 110 S C -3.512 171.052 174.600 -0.061 0.000 1.099 110 S CA -1.934 56.232 58.200 -0.057 0.000 0.913 110 S CB 1.605 64.787 63.200 -0.031 0.000 1.085 110 S HN -0.017 nan 8.310 nan 0.000 0.480 111 P HA 0.356 nan 4.420 nan 0.000 0.271 111 P C -0.436 176.853 177.300 -0.018 0.000 1.216 111 P CA -0.145 62.936 63.100 -0.032 0.000 0.776 111 P CB 0.249 31.943 31.700 -0.010 0.000 0.881 112 A N 3.215 126.028 122.820 -0.013 0.000 2.445 112 A HA 0.209 4.528 4.320 -0.002 0.000 0.242 112 A C 0.060 177.646 177.584 0.003 0.000 1.075 112 A CA -0.282 51.751 52.037 -0.007 0.000 0.777 112 A CB -0.161 18.838 19.000 -0.001 0.000 1.013 112 A HN 0.407 nan 8.150 nan 0.000 0.493 113 V N 4.608 124.523 119.914 0.001 0.000 2.415 113 V HA 0.060 4.179 4.120 -0.002 0.000 0.267 113 V C 0.272 176.371 176.094 0.009 0.000 1.042 113 V CA -0.325 61.978 62.300 0.006 0.000 1.000 113 V CB 0.042 31.868 31.823 0.006 0.000 1.015 113 V HN 0.571 nan 8.190 nan 0.000 0.478 114 I N 6.426 127.005 120.570 0.015 0.000 2.533 114 I HA 0.288 4.457 4.170 -0.002 0.000 0.284 114 I C 0.366 176.493 176.117 0.016 0.000 1.109 114 I CA 0.487 61.799 61.300 0.020 0.000 1.412 114 I CB 0.230 38.246 38.000 0.026 0.000 1.396 114 I HN 0.946 nan 8.210 nan 0.000 0.543 115 N N 4.237 122.946 118.700 0.016 0.000 3.526 115 N HA 0.454 5.193 4.740 -0.002 0.000 0.328 115 N C 0.432 175.951 175.510 0.014 0.000 1.601 115 N CA -0.204 52.854 53.050 0.013 0.000 0.834 115 N CB 0.139 38.631 38.487 0.008 0.000 1.983 115 N HN 0.280 nan 8.380 nan 0.000 0.579 116 A N 0.055 122.881 122.820 0.010 0.000 1.903 116 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 116 A C 1.851 179.437 177.584 0.004 0.000 1.191 116 A CA 1.837 53.879 52.037 0.008 0.000 0.638 116 A CB -0.823 18.179 19.000 0.003 0.000 0.823 116 A HN 0.619 nan 8.150 nan 0.000 0.451 117 R N -1.748 118.752 120.500 -0.000 0.000 2.240 117 R HA 0.204 4.543 4.340 -0.002 0.000 0.203 117 R C -0.668 175.627 176.300 -0.008 0.000 1.011 117 R CA 0.523 56.619 56.100 -0.007 0.000 1.007 117 R CB 0.201 30.497 30.300 -0.008 0.000 0.911 117 R HN 0.296 nan 8.270 nan 0.000 0.468 118 V N 0.718 120.634 119.914 0.003 0.000 2.532 118 V HA 0.320 4.440 4.120 -0.002 0.000 0.294 118 V C -0.698 175.416 176.094 0.032 0.000 1.036 118 V CA -0.541 61.765 62.300 0.011 0.000 0.876 118 V CB 1.848 33.670 31.823 -0.001 0.000 1.012 118 V HN 0.059 nan 8.190 nan 0.000 0.432 119 S N 1.851 117.586 115.700 0.058 0.000 2.720 119 S HA 0.783 5.252 4.470 -0.002 0.000 0.287 119 S C -0.128 174.547 174.600 0.124 0.000 1.168 119 S CA -0.569 57.680 58.200 0.083 0.000 0.832 119 S CB 2.426 65.679 63.200 0.088 0.000 1.166 119 S HN 0.899 nan 8.310 nan 0.000 0.493 120 T N -0.806 113.815 114.554 0.111 0.000 2.936 120 T HA 0.800 5.149 4.350 -0.002 0.000 0.282 120 T C -0.555 174.200 174.700 0.091 0.000 1.003 120 T CA -0.590 61.575 62.100 0.109 0.000 1.005 120 T CB 1.021 69.932 68.868 0.073 0.000 1.097 120 T HN 0.482 nan 8.240 nan 0.000 0.532 121 I N 0.745 121.327 120.570 0.019 0.000 2.569 121 I HA 0.564 4.733 4.170 -0.002 0.000 0.296 121 I C 0.144 176.214 176.117 -0.079 0.000 1.028 121 I CA -0.342 60.885 61.300 -0.122 0.000 1.082 121 I CB 2.199 39.925 38.000 -0.457 0.000 1.264 121 I HN 0.851 nan 8.210 nan 0.000 0.429 122 S N 6.142 121.799 115.700 -0.073 0.000 2.572 122 S HA 0.404 4.873 4.470 -0.002 0.000 0.279 122 S C 0.050 174.629 174.600 -0.036 0.000 1.341 122 S CA -0.421 57.756 58.200 -0.038 0.000 1.043 122 S CB 0.140 63.323 63.200 -0.028 0.000 0.887 122 S HN 0.548 nan 8.310 nan 0.000 0.516 123 L N 4.964 126.181 121.223 -0.010 0.000 2.464 123 L HA 0.354 4.693 4.340 -0.002 0.000 0.264 123 L C -1.860 175.024 176.870 0.023 0.000 1.199 123 L CA -1.881 52.966 54.840 0.010 0.000 0.818 123 L CB 0.071 42.139 42.059 0.015 0.000 1.102 123 L HN 0.532 nan 8.230 nan 0.000 0.473 124 P HA 0.189 nan 4.420 nan 0.000 0.277 124 P C -0.727 176.647 177.300 0.122 0.000 1.240 124 P CA -0.456 62.687 63.100 0.071 0.000 0.798 124 P CB 1.032 32.794 31.700 0.103 0.000 0.979 128 P HA 0.443 nan 4.420 nan 0.000 0.272 128 P C -2.639 174.427 177.300 -0.391 0.000 1.240 128 P CA -0.900 61.776 63.100 -0.706 0.000 0.791 128 P CB -0.287 31.061 31.700 -0.587 0.000 0.978 129 P HA 0.268 nan 4.420 nan 0.000 0.281 129 P C -0.639 176.564 177.300 -0.162 0.000 1.252 129 P CA -0.158 62.810 63.100 -0.219 0.000 0.778 129 P CB 0.469 32.035 31.700 -0.222 0.000 0.895 133 G N 0.933 109.716 108.800 -0.029 0.000 2.213 133 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.236 133 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.236 133 G C 0.535 175.414 174.900 -0.036 0.000 0.991 133 G CA 0.534 45.612 45.100 -0.037 0.000 0.629 133 G HN 1.725 nan 8.290 nan 0.000 0.517 134 T N 1.947 116.482 114.554 -0.033 0.000 2.934 134 T HA 0.359 4.708 4.350 -0.002 0.000 0.306 134 T C 0.438 175.116 174.700 -0.037 0.000 1.042 134 T CA 0.440 62.522 62.100 -0.031 0.000 1.145 134 T CB 1.152 70.002 68.868 -0.030 0.000 0.982 134 T HN 0.406 nan 8.240 nan 0.000 0.544 135 E N 0.870 121.056 120.200 -0.024 0.000 2.354 135 E HA 0.329 4.678 4.350 -0.002 0.000 0.269 135 E C -0.569 176.018 176.600 -0.020 0.000 1.036 135 E CA -0.436 55.951 56.400 -0.020 0.000 0.876 135 E CB 0.580 30.285 29.700 0.008 0.000 1.009 135 E HN 0.598 nan 8.360 nan 0.000 0.416 136 c N 2.340 120.921 118.600 -0.032 0.000 2.971 136 c HA 0.508 5.077 4.570 -0.002 0.000 0.310 136 c C -0.975 173.104 174.090 -0.017 0.000 1.285 136 c CA -0.865 55.443 56.329 -0.036 0.000 1.593 136 c CB 1.100 43.561 42.510 -0.081 0.000 2.076 136 c HN 0.611 nan 8.230 nan 0.000 0.472 137 L N 2.677 123.895 121.223 -0.008 0.000 2.298 137 L HA 0.720 5.059 4.340 -0.002 0.000 0.284 137 L C -0.758 176.100 176.870 -0.019 0.000 1.013 137 L CA 0.021 54.868 54.840 0.012 0.000 0.824 137 L CB 0.267 42.361 42.059 0.058 0.000 1.221 137 L HN 0.566 nan 8.230 nan 0.000 0.418 138 I N 4.031 124.572 120.570 -0.048 0.000 2.562 138 I HA 0.717 4.886 4.170 -0.002 0.000 0.301 138 I C -0.290 175.773 176.117 -0.090 0.000 1.003 138 I CA -0.471 60.793 61.300 -0.059 0.000 1.127 138 I CB 2.032 39.994 38.000 -0.064 0.000 1.304 138 I HN 0.739 nan 8.210 nan 0.000 0.446 139 S N 2.717 118.365 115.700 -0.086 0.000 2.537 139 S HA 0.967 5.436 4.470 -0.002 0.000 0.270 139 S C -0.627 173.852 174.600 -0.201 0.000 1.142 139 S CA -0.705 57.380 58.200 -0.193 0.000 0.870 139 S CB 2.264 65.319 63.200 -0.242 0.000 1.112 139 S HN 1.197 nan 8.310 nan 0.000 0.466 140 G N 0.044 108.643 108.800 -0.335 0.000 2.322 140 G HA2 0.419 4.378 3.960 -0.002 0.000 0.295 140 G HA3 0.419 4.378 3.960 -0.002 0.000 0.295 140 G C -1.449 173.230 174.900 -0.369 0.000 1.369 140 G CA -0.797 44.129 45.100 -0.291 0.000 0.821 140 G HN 0.644 nan 8.290 nan 0.000 0.536 141 W N 1.323 122.633 121.300 0.017 0.000 3.151 141 W HA 0.393 5.052 4.660 -0.002 0.000 0.424 141 W C 1.078 177.680 176.519 0.138 0.000 1.012 141 W CA -0.189 57.157 57.345 0.001 0.000 2.018 141 W CB 0.726 30.092 29.460 -0.157 0.000 1.087 141 W HN 0.789 nan 8.180 nan 0.000 0.740 142 G N 1.326 110.290 108.800 0.273 0.000 2.651 142 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.260 142 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.260 142 G C 0.014 174.978 174.900 0.107 0.000 1.216 142 G CA -0.378 44.877 45.100 0.257 0.000 0.913 142 G HN 0.042 nan 8.290 nan 0.000 0.535 143 N N -1.332 117.328 118.700 -0.067 0.000 2.407 143 N HA 0.039 4.778 4.740 -0.002 0.000 0.250 143 N C 1.428 176.803 175.510 -0.225 0.000 1.236 143 N CA 0.863 53.621 53.050 -0.486 0.000 0.879 143 N CB 0.954 39.056 38.487 -0.642 0.000 1.088 143 N HN 0.473 nan 8.380 nan 0.000 0.450 144 T N 0.335 114.761 114.554 -0.212 0.000 3.054 144 T HA 0.268 4.617 4.350 -0.002 0.000 0.255 144 T C 0.496 175.149 174.700 -0.079 0.000 1.035 144 T CA -0.188 61.849 62.100 -0.105 0.000 0.941 144 T CB -0.361 68.470 68.868 -0.062 0.000 1.026 144 T HN 0.274 nan 8.240 nan 0.000 0.533 145 L N 1.034 122.195 121.223 -0.104 0.000 2.331 145 L HA 0.528 4.867 4.340 -0.002 0.000 0.275 145 L C 1.202 178.026 176.870 -0.076 0.000 1.022 145 L CA -0.884 53.930 54.840 -0.043 0.000 0.812 145 L CB 1.814 43.873 42.059 0.000 0.000 1.257 145 L HN -0.023 nan 8.230 nan 0.000 0.435 146 S N 1.221 116.865 115.700 -0.093 0.000 2.461 146 S HA 0.181 4.650 4.470 -0.002 0.000 0.228 146 S C -0.172 174.070 174.600 -0.597 0.000 1.005 146 S CA 0.857 58.863 58.200 -0.323 0.000 0.942 146 S CB -0.036 62.920 63.200 -0.407 0.000 0.776 146 S HN 0.354 nan 8.310 nan 0.000 0.514 147 F N 0.261 120.291 119.950 0.133 0.000 2.562 147 F HA 0.608 5.134 4.527 -0.001 0.000 0.319 147 F C 0.684 176.528 175.800 0.073 0.000 1.154 147 F CA -0.336 57.738 58.000 0.124 0.000 0.931 147 F CB 1.517 40.571 39.000 0.090 0.000 1.198 147 F HN 0.186 nan 8.300 nan 0.000 0.444 148 G N 1.620 110.555 108.800 0.225 0.000 2.508 148 G HA2 0.357 4.316 3.960 -0.002 0.000 0.220 148 G HA3 0.357 4.316 3.960 -0.002 0.000 0.220 148 G C -1.361 173.586 174.900 0.079 0.000 1.287 148 G CA -0.375 44.812 45.100 0.146 0.000 0.916 148 G HN 1.535 nan 8.290 nan 0.000 0.574 149 A N -0.204 122.654 122.820 0.063 0.000 2.402 149 A HA 0.690 5.010 4.320 -0.002 0.000 0.291 149 A C -0.903 176.676 177.584 -0.008 0.000 1.051 149 A CA 0.644 52.688 52.037 0.013 0.000 0.716 149 A CB 1.761 20.889 19.000 0.213 0.000 1.223 149 A HN 1.147 nan 8.150 nan 0.000 0.425 150 D N 2.702 122.999 120.400 -0.171 0.000 2.472 150 D HA 0.223 4.863 4.640 -0.002 0.000 0.248 150 D C -1.480 174.755 176.300 -0.109 0.000 1.271 150 D CA 0.027 53.993 54.000 -0.056 0.000 0.888 150 D CB 0.380 41.169 40.800 -0.020 0.000 1.337 150 D HN 0.440 nan 8.370 nan 0.000 0.526 151 Y N 2.714 123.057 120.300 0.071 0.000 2.480 151 Y HA 0.257 4.806 4.550 -0.001 0.000 0.341 151 Y C -1.402 174.549 175.900 0.085 0.000 1.031 151 Y CA -1.176 56.976 58.100 0.087 0.000 1.295 151 Y CB 0.342 38.862 38.460 0.100 0.000 1.162 151 Y HN 0.174 nan 8.280 nan 0.000 0.523 152 P HA 0.142 nan 4.420 nan 0.000 0.279 152 P C -0.370 177.043 177.300 0.188 0.000 1.252 152 P CA -0.326 62.861 63.100 0.145 0.000 0.811 152 P CB 1.714 33.468 31.700 0.089 0.000 1.035 153 D N -0.511 119.969 120.400 0.134 0.000 2.271 153 D HA 0.007 4.646 4.640 -0.002 0.000 0.206 153 D C 0.299 176.703 176.300 0.173 0.000 0.967 153 D CA 1.079 55.142 54.000 0.105 0.000 0.867 153 D CB 0.319 41.153 40.800 0.057 0.000 0.960 153 D HN 0.515 nan 8.370 nan 0.000 0.509 154 E N 0.517 120.787 120.200 0.117 0.000 2.242 154 E HA 0.255 4.605 4.350 -0.002 0.000 0.275 154 E C -0.406 176.072 176.600 -0.204 0.000 1.002 154 E CA -1.044 55.312 56.400 -0.073 0.000 0.841 154 E CB 2.045 31.659 29.700 -0.145 0.000 1.109 154 E HN -0.100 nan 8.360 nan 0.000 0.394 155 L N 3.130 124.024 121.223 -0.547 0.000 2.540 155 L HA -0.015 4.324 4.340 -0.002 0.000 0.276 155 L C -0.559 175.969 176.870 -0.570 0.000 1.212 155 L CA 0.737 54.992 54.840 -0.974 0.000 0.893 155 L CB -0.015 41.521 42.059 -0.872 0.000 1.138 155 L HN 0.317 nan 8.230 nan 0.000 0.491 156 K N 4.359 124.427 120.400 -0.554 0.000 2.259 156 K HA 0.512 4.832 4.320 -0.002 0.000 0.252 156 K C -0.940 175.391 176.600 -0.448 0.000 0.936 156 K CA -0.410 55.639 56.287 -0.397 0.000 0.810 156 K CB 1.669 34.007 32.500 -0.270 0.000 1.143 156 K HN 0.617 nan 8.250 nan 0.000 0.427 157 c N 1.630 119.858 118.600 -0.620 0.000 2.595 157 c HA 0.722 5.291 4.570 -0.002 0.000 0.338 157 c C -0.810 172.894 174.090 -0.643 0.000 1.219 157 c CA -0.789 55.133 56.329 -0.678 0.000 1.811 157 c CB 1.320 43.282 42.510 -0.913 0.000 2.313 157 c HN 0.758 nan 8.230 nan 0.000 0.499 158 L N 2.111 123.160 121.223 -0.290 0.000 2.543 158 L HA 0.486 4.825 4.340 -0.002 0.000 0.265 158 L C -1.615 175.309 176.870 0.089 0.000 0.945 158 L CA 0.062 54.882 54.840 -0.033 0.000 0.869 158 L CB 1.662 43.726 42.059 0.007 0.000 1.294 158 L HN 0.610 nan 8.230 nan 0.000 0.405 159 D N 4.674 125.204 120.400 0.217 0.000 2.277 159 D HA 0.693 5.332 4.640 -0.002 0.000 0.249 159 D C -0.463 175.965 176.300 0.213 0.000 1.134 159 D CA 0.193 54.302 54.000 0.181 0.000 0.863 159 D CB 1.867 42.782 40.800 0.192 0.000 1.143 159 D HN 0.750 nan 8.370 nan 0.000 0.458 160 A N 3.284 126.146 122.820 0.071 0.000 2.517 160 A HA 0.637 4.956 4.320 -0.002 0.000 0.297 160 A C -2.923 174.536 177.584 -0.208 0.000 1.050 160 A CA -1.409 50.577 52.037 -0.086 0.000 0.694 160 A CB 2.035 20.986 19.000 -0.082 0.000 1.277 160 A HN 0.234 nan 8.150 nan 0.000 0.400 161 P HA 0.410 nan 4.420 nan 0.000 0.282 161 P C -0.353 176.817 177.300 -0.218 0.000 1.249 161 P CA -0.360 62.596 63.100 -0.240 0.000 0.806 161 P CB 1.134 32.678 31.700 -0.260 0.000 0.984 162 V N 4.073 123.923 119.914 -0.107 0.000 2.521 162 V HA 0.018 4.138 4.120 -0.002 0.000 0.286 162 V C 0.913 176.986 176.094 -0.035 0.000 1.034 162 V CA 0.135 62.417 62.300 -0.029 0.000 1.045 162 V CB -0.444 31.421 31.823 0.070 0.000 0.974 162 V HN 0.354 nan 8.190 nan 0.000 0.480 163 L N 4.256 125.464 121.223 -0.025 0.000 2.456 163 L HA 0.408 4.747 4.340 -0.002 0.000 0.257 163 L C 1.001 177.890 176.870 0.032 0.000 1.162 163 L CA -0.502 54.330 54.840 -0.014 0.000 0.808 163 L CB 1.038 43.085 42.059 -0.020 0.000 1.136 163 L HN 0.775 nan 8.230 nan 0.000 0.466 164 T N -2.397 112.170 114.554 0.022 0.000 2.913 164 T HA 0.024 4.373 4.350 -0.002 0.000 0.297 164 T C 0.736 175.465 174.700 0.048 0.000 1.029 164 T CA -0.503 61.615 62.100 0.030 0.000 1.104 164 T CB 1.318 70.197 68.868 0.018 0.000 0.964 164 T HN 0.726 nan 8.240 nan 0.000 0.532 165 Q N 1.659 121.490 119.800 0.052 0.000 2.173 165 Q HA -0.233 4.106 4.340 -0.002 0.000 0.208 165 Q C 2.278 178.312 176.000 0.057 0.000 0.989 165 Q CA 1.932 57.773 55.803 0.063 0.000 0.872 165 Q CB -0.729 28.039 28.738 0.050 0.000 0.909 165 Q HN 0.947 nan 8.270 nan 0.000 0.420 166 A N 0.656 123.501 122.820 0.042 0.000 1.898 166 A HA -0.211 4.108 4.320 -0.002 0.000 0.216 166 A C 1.788 179.397 177.584 0.042 0.000 1.181 166 A CA 1.627 53.688 52.037 0.039 0.000 0.620 166 A CB -0.510 18.507 19.000 0.028 0.000 0.819 166 A HN 0.568 nan 8.150 nan 0.000 0.442 167 E N -1.216 119.006 120.200 0.037 0.000 2.150 167 E HA -0.163 4.187 4.350 -0.002 0.000 0.193 167 E C 2.015 178.645 176.600 0.049 0.000 0.985 167 E CA 0.959 57.379 56.400 0.033 0.000 0.814 167 E CB -0.317 29.396 29.700 0.022 0.000 0.752 167 E HN 0.667 nan 8.360 nan 0.000 0.466 168 c N 1.123 119.763 118.600 0.066 0.000 2.453 168 c HA -0.081 4.488 4.570 -0.002 0.000 0.277 168 c C 2.288 176.460 174.090 0.138 0.000 1.262 168 c CA 0.870 57.259 56.329 0.099 0.000 1.718 168 c CB -0.468 42.096 42.510 0.091 0.000 2.031 168 c HN 0.308 nan 8.230 nan 0.000 0.480 169 K N 0.471 120.937 120.400 0.110 0.000 2.217 169 K HA 0.006 4.325 4.320 -0.002 0.000 0.202 169 K C 2.079 178.741 176.600 0.104 0.000 1.051 169 K CA 1.205 57.564 56.287 0.120 0.000 0.952 169 K CB -0.200 32.355 32.500 0.091 0.000 0.736 169 K HN 0.546 nan 8.250 nan 0.000 0.453 170 A N 0.858 123.720 122.820 0.070 0.000 1.968 170 A HA -0.065 4.255 4.320 -0.002 0.000 0.217 170 A C 2.085 179.674 177.584 0.009 0.000 1.169 170 A CA 1.302 53.364 52.037 0.041 0.000 0.638 170 A CB -0.189 18.828 19.000 0.028 0.000 0.812 170 A HN 0.109 nan 8.150 nan 0.000 0.446 171 S N -1.762 113.930 115.700 -0.013 0.000 2.406 171 S HA 0.008 4.477 4.470 -0.002 0.000 0.228 171 S C -0.129 174.226 174.600 -0.408 0.000 1.020 171 S CA 0.739 58.817 58.200 -0.202 0.000 0.965 171 S CB -0.251 62.818 63.200 -0.219 0.000 0.798 171 S HN 0.619 nan 8.310 nan 0.000 0.488 172 Y N 0.774 121.120 120.300 0.077 0.000 2.490 172 Y HA 0.368 4.917 4.550 -0.001 0.000 0.346 172 Y C -2.943 173.036 175.900 0.131 0.000 1.023 172 Y CA -2.843 55.336 58.100 0.131 0.000 1.142 172 Y CB 0.241 38.790 38.460 0.148 0.000 1.126 172 Y HN 0.016 nan 8.280 nan 0.000 0.647 173 P HA 0.101 nan 4.420 nan 0.000 0.261 173 P C 1.040 178.430 177.300 0.149 0.000 1.183 173 P CA 1.541 64.728 63.100 0.145 0.000 0.761 173 P CB 0.750 32.509 31.700 0.099 0.000 0.785 174 G N 2.849 111.722 108.800 0.122 0.000 2.176 174 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.253 174 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.253 174 G C 0.882 175.840 174.900 0.097 0.000 0.979 174 G CA 0.402 45.558 45.100 0.093 0.000 0.641 174 G HN 0.537 nan 8.290 nan 0.000 0.530 175 K N -0.800 119.692 120.400 0.152 0.000 2.425 175 K HA 0.364 4.683 4.320 -0.002 0.000 0.201 175 K C 0.597 177.312 176.600 0.193 0.000 1.128 175 K CA -0.197 56.181 56.287 0.151 0.000 1.000 175 K CB 0.649 33.285 32.500 0.227 0.000 0.961 175 K HN 0.288 nan 8.250 nan 0.000 0.555 176 I N 3.103 123.791 120.570 0.195 0.000 2.337 176 I HA 0.049 4.218 4.170 -0.002 0.000 0.291 176 I C 0.883 177.077 176.117 0.127 0.000 1.046 176 I CA 0.038 61.445 61.300 0.178 0.000 1.324 176 I CB 0.231 38.322 38.000 0.152 0.000 1.409 176 I HN 0.143 nan 8.210 nan 0.000 0.494 177 T N 1.818 116.448 114.554 0.127 0.000 2.884 177 T HA 0.201 4.550 4.350 -0.002 0.000 0.277 177 T C 1.111 175.867 174.700 0.094 0.000 0.976 177 T CA -0.608 61.546 62.100 0.091 0.000 0.956 177 T CB 1.100 70.013 68.868 0.075 0.000 1.113 177 T HN 0.600 nan 8.240 nan 0.000 0.554 178 N N -0.232 118.507 118.700 0.064 0.000 2.443 178 N HA -0.139 4.600 4.740 -0.002 0.000 0.184 178 N C 1.619 177.171 175.510 0.070 0.000 1.037 178 N CA 0.999 54.079 53.050 0.050 0.000 0.896 178 N CB -0.076 38.418 38.487 0.012 0.000 0.959 178 N HN 0.710 nan 8.380 nan 0.000 0.442 179 S N -0.790 114.978 115.700 0.112 0.000 2.548 179 S HA 0.183 4.652 4.470 -0.002 0.000 0.215 179 S C 0.632 175.383 174.600 0.252 0.000 0.976 179 S CA -0.298 58.014 58.200 0.187 0.000 0.908 179 S CB 0.141 63.483 63.200 0.236 0.000 0.781 179 S HN 0.133 nan 8.310 nan 0.000 0.519 180 M N 1.803 121.542 119.600 0.232 0.000 2.472 180 M HA 0.664 5.143 4.480 -0.002 0.000 0.331 180 M C -0.970 175.541 176.300 0.352 0.000 1.170 180 M CA -1.014 54.445 55.300 0.264 0.000 1.009 180 M CB 1.842 34.549 32.600 0.179 0.000 1.672 180 M HN 0.351 nan 8.290 nan 0.000 0.453 181 F N -0.532 119.444 119.950 0.042 0.000 2.645 181 F HA 0.766 5.292 4.527 -0.001 0.000 0.310 181 F C -1.682 174.147 175.800 0.048 0.000 1.102 181 F CA -1.868 56.151 58.000 0.033 0.000 0.952 181 F CB 0.565 39.585 39.000 0.033 0.000 1.326 181 F HN 0.493 nan 8.300 nan 0.000 0.456 182 c N 1.759 120.313 118.600 -0.077 0.000 2.358 182 c HA 0.850 5.419 4.570 -0.002 0.000 0.342 182 c C -0.300 173.677 174.090 -0.188 0.000 1.234 182 c CA -0.730 55.511 56.329 -0.146 0.000 1.969 182 c CB 0.969 43.450 42.510 -0.047 0.000 2.346 182 c HN 0.663 nan 8.230 nan 0.000 0.525 183 V N 3.678 123.493 119.914 -0.165 0.000 2.445 183 V HA 0.371 4.490 4.120 -0.002 0.000 0.283 183 V C -0.933 175.081 176.094 -0.134 0.000 1.014 183 V CA -0.228 61.918 62.300 -0.257 0.000 0.852 183 V CB 0.319 31.786 31.823 -0.593 0.000 1.021 183 V HN 0.691 nan 8.190 nan 0.000 0.435 184 F N 3.819 123.783 119.950 0.023 0.000 2.420 184 F HA 0.513 5.039 4.527 -0.002 0.000 0.342 184 F C 1.192 177.010 175.800 0.030 0.000 1.113 184 F CA -0.892 57.123 58.000 0.025 0.000 1.059 184 F CB 1.447 40.462 39.000 0.027 0.000 1.128 184 F HN 0.268 nan 8.300 nan 0.000 0.475 185 L N 1.910 123.233 121.223 0.167 0.000 2.376 185 L HA -0.099 4.240 4.340 -0.002 0.000 0.219 185 L C 2.358 179.301 176.870 0.122 0.000 1.133 185 L CA 0.783 55.690 54.840 0.112 0.000 0.816 185 L CB -0.437 41.661 42.059 0.067 0.000 0.933 185 L HN 0.710 nan 8.230 nan 0.000 0.449 186 E N 1.631 121.922 120.200 0.151 0.000 2.418 186 E HA -0.020 4.330 4.350 -0.002 0.000 0.197 186 E C 0.772 177.432 176.600 0.100 0.000 1.026 186 E CA 0.712 57.176 56.400 0.106 0.000 0.862 186 E CB 0.002 29.754 29.700 0.088 0.000 0.799 186 E HN 0.296 nan 8.360 nan 0.000 0.518 187 G N 2.098 110.980 108.800 0.137 0.000 3.450 187 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.668 187 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.668 187 G C -0.737 174.200 174.900 0.062 0.000 0.941 187 G CA 0.029 45.207 45.100 0.129 0.000 0.766 187 G HN 0.279 nan 8.290 nan 0.000 0.451 188 K N 0.590 120.978 120.400 -0.019 0.000 7.188 188 K HA -0.017 4.302 4.320 -0.002 0.000 0.734 188 K C -0.456 176.238 176.600 0.157 0.000 2.514 188 K CA 1.387 57.676 56.287 0.003 0.000 1.818 188 K CB -0.200 32.171 32.500 -0.215 0.000 2.025 188 K HN 1.232 nan 8.250 nan 0.000 0.292 189 D N -0.076 120.388 120.400 0.106 0.000 0.000 189 D HA 0.174 4.813 4.640 -0.002 0.000 0.000 189 D C -1.049 175.283 176.300 0.054 0.000 0.000 189 D CA 0.220 54.282 54.000 0.103 0.000 0.000 189 D CB 1.089 41.926 40.800 0.062 0.000 0.000 189 D HN 0.364 nan 8.370 nan 0.000 0.000 190 S N -0.305 115.430 115.700 0.058 0.000 2.645 190 S HA 0.746 5.215 4.470 -0.002 0.000 0.266 190 S C 0.189 174.775 174.600 -0.024 0.000 1.258 190 S CA -0.481 57.735 58.200 0.027 0.000 0.990 190 S CB 1.514 64.757 63.200 0.072 0.000 0.967 190 S HN 0.685 nan 8.310 nan 0.000 0.556 191 c N -0.139 118.455 118.600 -0.011 0.000 3.321 191 c HA 0.568 5.137 4.570 -0.002 0.000 0.363 191 c C -0.995 173.120 174.090 0.042 0.000 1.705 191 c CA -0.488 55.828 56.329 -0.022 0.000 1.298 191 c CB 1.170 43.648 42.510 -0.054 0.000 2.086 191 c HN 1.001 nan 8.230 nan 0.000 0.438 192 Q N 0.736 120.580 119.800 0.074 0.000 2.315 192 Q HA 0.351 4.690 4.340 -0.002 0.000 0.289 192 Q C 0.709 176.877 176.000 0.279 0.000 1.044 192 Q CA 1.262 57.170 55.803 0.175 0.000 0.920 192 Q CB 0.117 28.988 28.738 0.223 0.000 1.214 192 Q HN 0.627 nan 8.270 nan 0.000 0.392 193 R N 1.353 121.994 120.500 0.235 0.000 3.489 193 R HA -0.217 4.122 4.340 -0.002 0.000 0.489 193 R C -0.061 176.366 176.300 0.212 0.000 0.770 193 R CA 1.172 57.407 56.100 0.225 0.000 1.404 193 R CB -0.983 29.528 30.300 0.352 0.000 2.091 193 R HN 0.767 nan 8.270 nan 0.000 0.456 194 D N 0.563 121.064 120.400 0.168 0.000 2.234 194 D HA 0.082 4.721 4.640 -0.002 0.000 0.205 194 D C 0.800 177.155 176.300 0.092 0.000 0.962 194 D CA 1.163 55.239 54.000 0.126 0.000 0.855 194 D CB -0.206 40.644 40.800 0.082 0.000 0.951 194 D HN 0.512 nan 8.370 nan 0.000 0.500 195 A N 0.032 122.907 122.820 0.091 0.000 2.598 195 A HA 0.307 4.626 4.320 -0.002 0.000 0.239 195 A C 1.602 179.167 177.584 -0.032 0.000 1.032 195 A CA 1.161 53.234 52.037 0.061 0.000 0.760 195 A CB -0.208 18.893 19.000 0.167 0.000 0.946 195 A HN 0.428 nan 8.150 nan 0.000 0.512 196 G N 1.469 110.248 108.800 -0.035 0.000 2.195 196 G HA2 0.024 3.983 3.960 -0.002 0.000 0.246 196 G HA3 0.024 3.983 3.960 -0.002 0.000 0.246 196 G C 0.959 175.874 174.900 0.025 0.000 0.984 196 G CA 0.469 45.540 45.100 -0.048 0.000 0.633 196 G HN 2.034 nan 8.290 nan 0.000 0.525 197 G N 0.270 109.106 108.800 0.059 0.000 2.562 197 G HA2 0.633 4.592 3.960 -0.002 0.000 0.275 197 G HA3 0.633 4.592 3.960 -0.002 0.000 0.275 197 G C -2.329 172.635 174.900 0.108 0.000 1.196 197 G CA -0.721 44.432 45.100 0.089 0.000 0.908 197 G HN 0.240 nan 8.290 nan 0.000 0.524 198 P HA 0.332 nan 4.420 nan 0.000 0.279 198 P C -0.648 176.690 177.300 0.063 0.000 1.239 198 P CA -0.467 62.703 63.100 0.115 0.000 0.789 198 P CB 1.560 33.395 31.700 0.226 0.000 0.933 199 V N 4.005 123.929 119.914 0.017 0.000 2.350 199 V HA 0.255 4.374 4.120 -0.002 0.000 0.285 199 V C -0.019 176.054 176.094 -0.034 0.000 1.014 199 V CA -0.600 61.660 62.300 -0.067 0.000 0.831 199 V CB 1.756 33.451 31.823 -0.213 0.000 1.000 199 V HN 0.238 nan 8.190 nan 0.000 0.433 200 V N 4.031 123.922 119.914 -0.039 0.000 2.417 200 V HA 0.430 4.549 4.120 -0.002 0.000 0.291 200 V C -0.200 175.872 176.094 -0.037 0.000 1.024 200 V CA -0.357 61.905 62.300 -0.063 0.000 0.861 200 V CB 1.725 33.481 31.823 -0.111 0.000 0.985 200 V HN 0.959 nan 8.190 nan 0.000 0.436 201 c N 4.001 122.578 118.600 -0.037 0.000 2.316 201 c HA 0.428 4.997 4.570 -0.002 0.000 0.324 201 c C 0.655 174.727 174.090 -0.031 0.000 1.226 201 c CA -1.169 55.144 56.329 -0.027 0.000 1.450 201 c CB -0.461 42.035 42.510 -0.025 0.000 2.123 201 c HN 1.093 nan 8.230 nan 0.000 0.454 202 N N 2.078 120.767 118.700 -0.019 0.000 2.696 202 N HA -0.162 4.577 4.740 -0.002 0.000 0.256 202 N C 0.994 176.488 175.510 -0.026 0.000 1.031 202 N CA 0.739 53.778 53.050 -0.017 0.000 0.730 202 N CB -0.809 37.665 38.487 -0.021 0.000 0.894 202 N HN 1.449 nan 8.380 nan 0.000 0.544 203 G N -1.058 107.724 108.800 -0.031 0.000 2.166 203 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.260 203 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.260 203 G C 0.014 174.863 174.900 -0.084 0.000 0.986 203 G CA 1.112 46.181 45.100 -0.051 0.000 0.683 203 G HN 0.598 nan 8.290 nan 0.000 0.527 210 Q N 2.011 121.835 119.800 0.040 0.000 2.339 210 Q HA 0.463 4.802 4.340 -0.002 0.000 0.205 210 Q C 0.656 176.791 176.000 0.225 0.000 0.925 210 Q CA 0.895 56.743 55.803 0.075 0.000 0.898 210 Q CB 1.385 30.149 28.738 0.043 0.000 1.013 210 Q HN 0.725 nan 8.270 nan 0.000 0.504 211 G N -0.120 108.826 108.800 0.244 0.000 2.620 211 G HA2 0.518 4.478 3.960 -0.002 0.000 0.301 211 G HA3 0.518 4.478 3.960 -0.002 0.000 0.301 211 G C -1.385 173.645 174.900 0.217 0.000 1.347 211 G CA -0.336 44.965 45.100 0.335 0.000 0.971 211 G HN -0.072 nan 8.290 nan 0.000 0.488 212 V N 1.797 121.867 119.914 0.260 0.000 2.409 212 V HA 0.270 4.389 4.120 -0.002 0.000 0.291 212 V C 0.473 176.713 176.094 0.243 0.000 1.020 212 V CA -0.745 61.669 62.300 0.191 0.000 0.848 212 V CB 1.509 33.398 31.823 0.109 0.000 0.990 212 V HN 0.623 nan 8.190 nan 0.000 0.430 213 V N 4.505 124.568 119.914 0.248 0.000 2.539 213 V HA 0.033 4.152 4.120 -0.002 0.000 0.300 213 V C 1.057 177.144 176.094 -0.011 0.000 1.019 213 V CA 1.387 63.763 62.300 0.127 0.000 1.160 213 V CB 0.643 32.540 31.823 0.124 0.000 0.901 213 V HN 1.087 nan 8.190 nan 0.000 0.481 214 S N 5.005 120.587 115.700 -0.195 0.000 3.386 214 S HA 0.407 4.876 4.470 -0.002 0.000 0.181 214 S C -0.120 174.534 174.600 0.091 0.000 0.763 214 S CA -0.054 58.172 58.200 0.044 0.000 0.847 214 S CB 0.574 63.820 63.200 0.076 0.000 0.980 214 S HN 0.866 nan 8.310 nan 0.000 0.676 215 W N 0.578 121.701 121.300 -0.295 0.000 3.039 215 W HA 0.725 5.384 4.660 -0.002 0.000 0.354 215 W C -0.386 175.894 176.519 -0.398 0.000 1.206 215 W CA -0.550 56.609 57.345 -0.310 0.000 1.134 215 W CB 0.440 29.722 29.460 -0.297 0.000 1.493 215 W HN 0.685 nan 8.180 nan 0.000 0.591 216 G N -0.307 108.427 108.800 -0.109 0.000 2.466 216 G HA2 0.439 4.398 3.960 -0.002 0.000 0.291 216 G HA3 0.439 4.398 3.960 -0.002 0.000 0.291 216 G C -2.271 172.667 174.900 0.062 0.000 1.460 216 G CA -1.020 43.905 45.100 -0.292 0.000 0.791 216 G HN 0.780 nan 8.290 nan 0.000 0.505 220 c N 0.175 118.368 118.600 -0.679 0.000 2.955 220 c HA 0.703 5.272 4.570 -0.002 0.000 0.229 220 c C -1.307 172.700 174.090 -0.139 0.000 1.842 220 c CA -0.656 55.498 56.329 -0.293 0.000 1.539 220 c CB -1.876 40.522 42.510 -0.186 0.000 2.869 220 c HN 0.477 nan 8.230 nan 0.000 0.503 221 W N -0.117 121.165 121.300 -0.029 0.000 3.384 221 W HA 0.248 4.908 4.660 -0.000 0.000 0.309 221 W C -0.702 175.834 176.519 0.030 0.000 1.107 221 W CA -1.529 55.819 57.345 0.004 0.000 1.088 221 W CB 0.119 29.593 29.460 0.022 0.000 1.382 221 W HN 0.022 nan 8.180 nan 0.000 0.564 222 K N 2.672 123.215 120.400 0.240 0.000 2.451 222 K HA 0.053 4.372 4.320 -0.002 0.000 0.280 222 K C 0.835 177.512 176.600 0.129 0.000 1.020 222 K CA 0.816 57.188 56.287 0.143 0.000 1.008 222 K CB 0.183 32.734 32.500 0.085 0.000 0.917 222 K HN 0.531 nan 8.250 nan 0.000 0.478 223 N N 1.786 120.537 118.700 0.085 0.000 2.863 223 N HA -0.186 4.553 4.740 -0.002 0.000 0.245 223 N C -0.823 174.657 175.510 -0.050 0.000 1.001 223 N CA 0.968 54.031 53.050 0.023 0.000 0.901 223 N CB -0.614 37.877 38.487 0.007 0.000 1.124 223 N HN 0.504 nan 8.380 nan 0.000 0.582 224 R N 0.373 120.889 120.500 0.026 0.000 2.748 224 R HA 0.300 4.639 4.340 -0.002 0.000 0.283 224 R C -2.358 174.011 176.300 0.114 0.000 1.507 224 R CA -1.288 54.803 56.100 -0.015 0.000 1.666 224 R CB 0.954 31.336 30.300 0.136 0.000 1.237 224 R HN 0.142 nan 8.270 nan 0.000 0.633 225 P HA 0.164 nan 4.420 nan 0.000 0.276 225 P C 0.139 177.429 177.300 -0.017 0.000 1.244 225 P CA -0.350 62.802 63.100 0.086 0.000 0.801 225 P CB 0.952 32.691 31.700 0.064 0.000 1.006 226 G N 0.741 109.492 108.800 -0.082 0.000 2.321 226 G HA2 0.250 4.209 3.960 -0.002 0.000 0.237 226 G HA3 0.250 4.209 3.960 -0.002 0.000 0.237 226 G C -0.271 174.261 174.900 -0.614 0.000 1.282 226 G CA -0.222 44.658 45.100 -0.366 0.000 0.886 226 G HN 0.349 nan 8.290 nan 0.000 0.528 227 V N 3.210 122.447 119.914 -1.127 0.000 2.398 227 V HA 0.436 4.555 4.120 -0.002 0.000 0.286 227 V C -0.748 174.663 176.094 -1.137 0.000 1.026 227 V CA -0.552 61.056 62.300 -1.154 0.000 0.868 227 V CB 0.833 31.501 31.823 -1.924 0.000 0.982 227 V HN 0.626 nan 8.190 nan 0.000 0.443 228 Y N 1.042 121.036 120.300 -0.511 0.000 2.485 228 Y HA 0.474 5.023 4.550 -0.002 0.000 0.345 228 Y C 0.779 176.672 175.900 -0.013 0.000 0.998 228 Y CA -0.858 57.044 58.100 -0.330 0.000 1.059 228 Y CB 1.859 39.963 38.460 -0.594 0.000 1.234 228 Y HN 0.496 nan 8.280 nan 0.000 0.461 229 T N 2.905 117.607 114.554 0.247 0.000 2.834 229 T HA 0.081 4.431 4.350 -0.002 0.000 0.298 229 T C -0.003 174.980 174.700 0.470 0.000 0.966 229 T CA -0.490 61.786 62.100 0.294 0.000 1.141 229 T CB 0.102 69.046 68.868 0.125 0.000 0.905 229 T HN 0.352 nan 8.240 nan 0.000 0.535 230 K N 3.893 124.567 120.400 0.456 0.000 2.220 230 K HA 0.188 4.507 4.320 -0.002 0.000 0.283 230 K C 1.021 177.785 176.600 0.273 0.000 1.098 230 K CA -0.320 56.118 56.287 0.252 0.000 0.928 230 K CB 0.100 32.629 32.500 0.047 0.000 1.214 230 K HN 0.376 nan 8.250 nan 0.000 0.442 231 V N 4.412 124.471 119.914 0.241 0.000 2.490 231 V HA -0.269 3.850 4.120 -0.002 0.000 0.250 231 V C 1.725 177.956 176.094 0.229 0.000 1.061 231 V CA 1.435 63.890 62.300 0.258 0.000 1.064 231 V CB -0.831 31.099 31.823 0.180 0.000 0.670 231 V HN 0.779 nan 8.190 nan 0.000 0.461 232 Y N 2.325 122.640 120.300 0.025 0.000 2.241 232 Y HA -0.275 4.274 4.550 -0.002 0.000 0.286 232 Y C 2.225 178.103 175.900 -0.037 0.000 1.166 232 Y CA 1.968 60.053 58.100 -0.025 0.000 1.203 232 Y CB -0.371 38.028 38.460 -0.102 0.000 0.977 232 Y HN 0.321 nan 8.280 nan 0.000 0.529 233 N N -0.937 117.683 118.700 -0.133 0.000 2.520 233 N HA -0.139 4.600 4.740 -0.002 0.000 0.185 233 N C 0.123 175.274 175.510 -0.598 0.000 1.068 233 N CA 1.213 54.005 53.050 -0.429 0.000 0.911 233 N CB -0.328 37.849 38.487 -0.516 0.000 0.961 233 N HN 0.535 nan 8.380 nan 0.000 0.446 234 Y N -1.506 118.755 120.300 -0.065 0.000 2.612 234 Y HA 0.281 4.830 4.550 -0.002 0.000 0.250 234 Y C 1.622 177.590 175.900 0.112 0.000 1.175 234 Y CA -0.294 57.851 58.100 0.076 0.000 1.205 234 Y CB 0.338 38.882 38.460 0.141 0.000 1.201 234 Y HN -0.202 nan 8.280 nan 0.000 0.532 235 V N 0.144 120.081 119.914 0.039 0.000 2.407 235 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 235 V C 1.707 177.805 176.094 0.007 0.000 1.055 235 V CA 2.182 64.484 62.300 0.003 0.000 1.049 235 V CB -0.190 31.571 31.823 -0.103 0.000 0.662 235 V HN 0.423 nan 8.190 nan 0.000 0.455 236 D N -1.136 119.262 120.400 -0.004 0.000 2.084 236 D HA -0.237 4.402 4.640 -0.002 0.000 0.194 236 D C 1.768 178.117 176.300 0.081 0.000 0.990 236 D CA 1.651 55.659 54.000 0.012 0.000 0.826 236 D CB -0.323 40.479 40.800 0.002 0.000 0.971 236 D HN 0.658 nan 8.370 nan 0.000 0.453 237 W N 1.837 123.139 121.300 0.003 0.000 2.342 237 W HA -0.122 4.537 4.660 -0.001 0.000 0.297 237 W C 2.090 178.598 176.519 -0.019 0.000 1.213 237 W CA 1.073 58.440 57.345 0.036 0.000 1.251 237 W CB -0.393 29.183 29.460 0.192 0.000 1.136 237 W HN -0.115 nan 8.180 nan 0.000 0.526 238 I N 0.687 121.246 120.570 -0.018 0.000 2.202 238 I HA -0.322 3.848 4.170 -0.002 0.000 0.242 238 I C 2.402 178.263 176.117 -0.427 0.000 1.091 238 I CA 1.644 62.761 61.300 -0.306 0.000 1.368 238 I CB -0.543 37.425 38.000 -0.054 0.000 1.058 238 I HN -0.075 nan 8.210 nan 0.000 0.410 239 K N 0.454 120.698 120.400 -0.261 0.000 2.057 239 K HA -0.151 4.168 4.320 -0.002 0.000 0.206 239 K C 1.684 178.112 176.600 -0.288 0.000 1.050 239 K CA 1.430 57.560 56.287 -0.261 0.000 0.935 239 K CB -0.211 32.198 32.500 -0.152 0.000 0.715 239 K HN 0.236 nan 8.250 nan 0.000 0.439 240 D N 0.354 120.605 120.400 -0.247 0.000 2.144 240 D HA -0.115 4.525 4.640 -0.002 0.000 0.199 240 D C 1.847 177.954 176.300 -0.323 0.000 0.984 240 D CA 1.317 55.185 54.000 -0.219 0.000 0.834 240 D CB -0.411 40.311 40.800 -0.130 0.000 0.955 240 D HN 0.132 nan 8.370 nan 0.000 0.465 241 T N 0.840 115.069 114.554 -0.541 0.000 2.737 241 T HA -0.017 4.332 4.350 -0.002 0.000 0.265 241 T C 2.245 176.567 174.700 -0.631 0.000 1.038 241 T CA 0.457 62.180 62.100 -0.628 0.000 1.144 241 T CB -0.189 68.055 68.868 -1.039 0.000 0.866 241 T HN 0.129 nan 8.240 nan 0.000 0.434 242 I N 1.505 121.552 120.570 -0.871 0.000 2.163 242 I HA -0.214 3.955 4.170 -0.002 0.000 0.243 242 I C 2.938 178.826 176.117 -0.380 0.000 1.085 242 I CA 1.199 61.895 61.300 -1.006 0.000 1.347 242 I CB -0.511 36.819 38.000 -1.116 0.000 1.044 242 I HN 0.196 nan 8.210 nan 0.000 0.408 243 A N 0.730 123.379 122.820 -0.284 0.000 1.883 243 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 243 A C 2.315 179.851 177.584 -0.081 0.000 1.186 243 A CA 1.870 53.824 52.037 -0.139 0.000 0.624 243 A CB -0.822 18.103 19.000 -0.124 0.000 0.822 243 A HN 0.440 nan 8.150 nan 0.000 0.444 244 A N -1.306 121.451 122.820 -0.104 0.000 2.261 244 A HA 0.138 4.457 4.320 -0.002 0.000 0.208 244 A C 1.399 178.986 177.584 0.004 0.000 1.223 244 A CA 0.750 52.757 52.037 -0.049 0.000 0.833 244 A CB -0.370 18.592 19.000 -0.064 0.000 0.830 244 A HN 0.622 nan 8.150 nan 0.000 0.483 245 N N -1.628 117.104 118.700 0.053 0.000 3.411 245 N HA 0.044 4.783 4.740 -0.002 0.000 0.236 245 N C 0.833 176.467 175.510 0.206 0.000 1.053 245 N CA 0.284 53.434 53.050 0.167 0.000 1.133 245 N CB -0.112 38.575 38.487 0.333 0.000 1.460 245 N HN 0.269 nan 8.380 nan 0.000 0.724 246 S N 0.000 115.924 115.700 0.374 0.000 2.498 246 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 246 S CA 0.000 58.382 58.200 0.304 0.000 1.107 246 S CB 0.000 63.553 63.200 0.589 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517