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 1zrd_1_B DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.352 176.300 0.087 0.000 2.045 8 D CA 0.000 54.043 54.000 0.071 0.000 0.868 8 D CB 0.000 40.847 40.800 0.078 0.000 0.688 9 P HA -0.067 nan 4.420 nan 0.000 0.204 9 P C 1.467 178.874 177.300 0.179 0.000 1.012 9 P CA 2.474 65.637 63.100 0.105 0.000 0.835 9 P CB -0.666 31.080 31.700 0.076 0.000 0.603 10 T N -1.293 113.396 114.554 0.225 0.000 2.701 10 T HA -0.281 4.089 4.350 0.033 0.000 0.265 10 T C 1.758 176.729 174.700 0.451 0.000 1.032 10 T CA 1.912 64.276 62.100 0.440 0.000 1.158 10 T CB -1.293 67.818 68.868 0.404 0.000 0.854 10 T HN -0.033 nan 8.240 nan 0.000 0.463 11 L N 1.174 122.548 121.223 0.252 0.000 2.265 11 L HA 0.073 4.433 4.340 0.033 0.000 0.215 11 L C 2.663 179.610 176.870 0.128 0.000 1.117 11 L CA 1.632 56.570 54.840 0.164 0.000 0.782 11 L CB -0.713 41.397 42.059 0.085 0.000 0.914 11 L HN 0.310 nan 8.230 nan 0.000 0.441 12 E N -1.455 118.835 120.200 0.149 0.000 2.122 12 E HA -0.233 4.137 4.350 0.033 0.000 0.190 12 E C 1.940 178.602 176.600 0.104 0.000 0.977 12 E CA 0.901 57.355 56.400 0.091 0.000 0.820 12 E CB -0.323 29.433 29.700 0.092 0.000 0.770 12 E HN 0.637 nan 8.360 nan 0.000 0.462 13 W N 0.944 122.262 121.300 0.029 0.000 2.381 13 W HA -0.210 4.474 4.660 0.041 0.000 0.301 13 W C 1.912 178.454 176.519 0.037 0.000 1.205 13 W CA 1.496 58.848 57.345 0.012 0.000 1.285 13 W CB -0.999 28.506 29.460 0.074 0.000 1.133 13 W HN 0.058 nan 8.180 nan 0.000 0.521 14 F N 1.498 121.130 119.950 -0.531 0.000 2.010 14 F HA -0.236 4.315 4.527 0.041 0.000 0.296 14 F C 2.213 177.786 175.800 -0.379 0.000 1.146 14 F CA 2.671 60.276 58.000 -0.658 0.000 1.181 14 F CB -1.108 37.668 39.000 -0.373 0.000 0.965 14 F HN -0.111 nan 8.300 nan 0.000 0.480 15 L N 0.151 121.058 121.223 -0.527 0.000 2.197 15 L HA -0.317 4.043 4.340 0.033 0.000 0.215 15 L C 2.431 179.035 176.870 -0.443 0.000 1.095 15 L CA 1.368 55.876 54.840 -0.553 0.000 0.764 15 L CB -1.141 40.747 42.059 -0.284 0.000 0.897 15 L HN 0.231 nan 8.230 nan 0.000 0.436 16 S N -1.106 114.349 115.700 -0.409 0.000 2.359 16 S HA -0.204 4.285 4.470 0.033 0.000 0.223 16 S C 1.609 175.946 174.600 -0.437 0.000 1.039 16 S CA 1.272 59.226 58.200 -0.409 0.000 1.042 16 S CB -0.497 62.404 63.200 -0.499 0.000 0.915 16 S HN 0.510 nan 8.310 nan 0.000 0.439 17 H N -0.534 118.365 119.070 -0.286 0.000 2.547 17 H HA 0.307 4.882 4.556 0.032 0.000 0.274 17 H C 0.247 175.411 175.328 -0.273 0.000 1.024 17 H CA -0.323 55.587 56.048 -0.230 0.000 1.155 17 H CB -0.669 28.964 29.762 -0.215 0.000 1.344 17 H HN 0.303 nan 8.280 nan 0.000 0.598 18 C N 0.364 119.480 119.300 -0.306 0.000 2.351 18 C HA 0.216 4.696 4.460 0.033 0.000 0.359 18 C C 0.947 175.856 174.990 -0.135 0.000 1.193 18 C CA -0.455 58.389 59.018 -0.290 0.000 2.270 18 C CB 0.817 28.257 27.740 -0.499 0.000 2.369 18 C HN 0.514 nan 8.230 nan 0.000 0.553 19 H N 1.679 120.604 119.070 -0.243 0.000 2.486 19 H HA 0.409 5.009 4.556 0.073 0.000 0.239 19 H C 0.234 175.256 175.328 -0.510 0.000 1.480 19 H CA -0.313 55.553 56.048 -0.303 0.000 1.324 19 H CB -0.146 29.487 29.762 -0.215 0.000 1.486 19 H HN 0.651 nan 8.280 nan 0.000 0.544 20 I N 2.906 123.202 120.570 -0.458 0.000 3.017 20 I HA -0.081 4.109 4.170 0.033 0.000 0.310 20 I C -0.662 175.097 176.117 -0.597 0.000 1.220 20 I CA 0.859 61.937 61.300 -0.371 0.000 1.450 20 I CB 0.150 38.017 38.000 -0.221 0.000 1.317 20 I HN 0.577 nan 8.210 nan 0.000 0.570 21 H N 5.831 124.892 119.070 -0.014 0.000 2.985 21 H HA 0.537 5.025 4.556 -0.113 0.000 0.360 21 H C -1.002 174.297 175.328 -0.047 0.000 1.221 21 H CA -0.976 55.034 56.048 -0.065 0.000 1.121 21 H CB 1.607 31.321 29.762 -0.079 0.000 1.854 21 H HN 0.459 nan 8.280 nan 0.000 0.551 22 K N 1.555 121.942 120.400 -0.022 0.000 2.164 22 K HA 0.416 4.756 4.320 0.033 0.000 0.258 22 K C -1.091 175.370 176.600 -0.232 0.000 0.951 22 K CA -0.518 55.744 56.287 -0.043 0.000 0.844 22 K CB 1.575 34.053 32.500 -0.036 0.000 1.099 22 K HN 0.505 nan 8.250 nan 0.000 0.435 23 Y N 1.937 122.270 120.300 0.055 0.000 2.361 23 Y HA 0.212 4.828 4.550 0.110 0.000 0.328 23 Y C -2.144 173.770 175.900 0.023 0.000 1.044 23 Y CA -1.881 56.244 58.100 0.041 0.000 1.085 23 Y CB 2.285 40.773 38.460 0.047 0.000 1.194 23 Y HN 0.404 nan 8.280 nan 0.000 0.438 24 P HA 0.042 nan 4.420 nan 0.000 0.280 24 P C 0.019 177.369 177.300 0.083 0.000 1.244 24 P CA -0.131 63.021 63.100 0.087 0.000 0.784 24 P CB 1.712 33.445 31.700 0.055 0.000 0.913 25 S N 3.017 118.748 115.700 0.051 0.000 2.642 25 S HA -0.081 4.408 4.470 0.033 0.000 0.308 25 S C 0.707 175.323 174.600 0.028 0.000 1.255 25 S CA 0.679 58.897 58.200 0.031 0.000 1.057 25 S CB -0.823 62.384 63.200 0.012 0.000 0.785 25 S HN 0.531 nan 8.310 nan 0.000 0.500 26 K N 0.493 120.905 120.400 0.020 0.000 3.493 26 K HA -0.132 4.208 4.320 0.033 0.000 0.295 26 K C -0.181 176.435 176.600 0.027 0.000 1.356 26 K CA 0.952 57.248 56.287 0.015 0.000 0.942 26 K CB -2.247 30.259 32.500 0.010 0.000 1.365 26 K HN 0.818 nan 8.250 nan 0.000 0.472 27 S N 0.235 115.965 115.700 0.049 0.000 2.585 27 S HA 0.372 4.862 4.470 0.033 0.000 0.277 27 S C 0.138 174.759 174.600 0.035 0.000 1.241 27 S CA -0.290 57.957 58.200 0.078 0.000 1.041 27 S CB 1.973 65.263 63.200 0.150 0.000 0.987 27 S HN 0.206 nan 8.310 nan 0.000 0.512 28 T N 2.221 116.792 114.554 0.028 0.000 2.761 28 T HA 0.346 4.716 4.350 0.033 0.000 0.296 28 T C 0.599 175.189 174.700 -0.183 0.000 0.934 28 T CA -0.701 61.353 62.100 -0.077 0.000 1.091 28 T CB -0.156 68.661 68.868 -0.085 0.000 0.896 28 T HN 0.488 nan 8.240 nan 0.000 0.515 29 L N 5.139 126.167 121.223 -0.324 0.000 2.375 29 L HA 0.514 4.873 4.340 0.033 0.000 0.215 29 L C 0.366 176.960 176.870 -0.460 0.000 1.108 29 L CA 0.809 55.334 54.840 -0.525 0.000 0.830 29 L CB -0.112 41.505 42.059 -0.738 0.000 0.959 29 L HN 0.687 nan 8.230 nan 0.000 0.457 30 I N -2.055 118.261 120.570 -0.424 0.000 2.752 30 I HA 0.280 4.470 4.170 0.033 0.000 0.295 30 I C -0.900 174.956 176.117 -0.435 0.000 1.219 30 I CA -0.603 60.464 61.300 -0.388 0.000 1.030 30 I CB 2.134 39.914 38.000 -0.367 0.000 1.259 30 I HN -0.103 nan 8.210 nan 0.000 0.423 31 H N 4.661 123.576 119.070 -0.258 0.000 2.495 31 H HA 0.397 4.973 4.556 0.034 0.000 0.348 31 H C -0.707 174.175 175.328 -0.744 0.000 1.113 31 H CA -0.623 55.086 56.048 -0.565 0.000 1.195 31 H CB 2.047 31.601 29.762 -0.346 0.000 1.521 31 H HN 0.522 nan 8.280 nan 0.000 0.509 32 Q N -0.015 119.062 119.800 -1.204 0.000 2.474 32 Q HA 0.139 4.499 4.340 0.033 0.000 0.256 32 Q C 0.866 176.620 176.000 -0.411 0.000 1.048 32 Q CA 1.027 56.379 55.803 -0.752 0.000 0.922 32 Q CB 0.635 28.889 28.738 -0.806 0.000 1.288 32 Q HN 1.053 nan 8.270 nan 0.000 0.484 33 G N 1.459 110.123 108.800 -0.227 0.000 2.257 33 G HA2 -0.318 3.662 3.960 0.033 0.000 0.267 33 G HA3 -0.318 3.662 3.960 0.033 0.000 0.267 33 G C 0.021 174.859 174.900 -0.103 0.000 0.984 33 G CA 0.497 45.519 45.100 -0.130 0.000 0.626 33 G HN 0.632 nan 8.290 nan 0.000 0.540 34 E N 1.220 121.345 120.200 -0.124 0.000 2.376 34 E HA 0.230 4.600 4.350 0.033 0.000 0.266 34 E C 0.444 177.018 176.600 -0.043 0.000 1.009 34 E CA -0.268 56.090 56.400 -0.070 0.000 0.902 34 E CB 0.428 30.096 29.700 -0.053 0.000 0.972 34 E HN 0.056 nan 8.360 nan 0.000 0.439 35 K N 1.301 121.687 120.400 -0.023 0.000 2.382 35 K HA 0.217 4.557 4.320 0.033 0.000 0.275 35 K C -0.504 176.090 176.600 -0.010 0.000 1.009 35 K CA -0.051 56.233 56.287 -0.006 0.000 0.970 35 K CB 1.278 33.777 32.500 -0.002 0.000 0.934 35 K HN 0.501 nan 8.250 nan 0.000 0.479 36 A N 2.722 125.550 122.820 0.014 0.000 2.330 36 A HA 0.528 4.868 4.320 0.033 0.000 0.327 36 A C -0.409 177.077 177.584 -0.163 0.000 1.155 36 A CA -0.463 51.552 52.037 -0.037 0.000 0.803 36 A CB 0.651 19.707 19.000 0.093 0.000 1.208 36 A HN 0.729 nan 8.150 nan 0.000 0.477 37 E N 0.146 120.009 120.200 -0.562 0.000 2.904 37 E HA 0.169 4.539 4.350 0.033 0.000 0.162 37 E C -1.045 174.947 176.600 -1.013 0.000 0.909 37 E CA 0.085 56.021 56.400 -0.774 0.000 1.368 37 E CB 1.278 30.845 29.700 -0.222 0.000 1.007 37 E HN 0.527 nan 8.360 nan 0.000 0.451 38 T N 0.818 114.722 114.554 -1.085 0.000 2.921 38 T HA 0.516 4.886 4.350 0.033 0.000 0.297 38 T C -1.352 173.213 174.700 -0.226 0.000 1.013 38 T CA -0.645 61.135 62.100 -0.534 0.000 0.990 38 T CB 1.716 70.412 68.868 -0.288 0.000 1.023 38 T HN 0.011 nan 8.240 nan 0.000 0.447 39 L N 3.916 125.115 121.223 -0.039 0.000 2.296 39 L HA 0.670 5.030 4.340 0.033 0.000 0.286 39 L C -1.595 175.371 176.870 0.159 0.000 1.023 39 L CA -0.500 54.456 54.840 0.195 0.000 0.812 39 L CB 0.175 42.235 42.059 0.002 0.000 1.223 39 L HN 0.560 nan 8.230 nan 0.000 0.421 40 Y N 4.417 124.818 120.300 0.169 0.000 2.488 40 Y HA 0.552 5.115 4.550 0.023 0.000 0.325 40 Y C -0.903 175.200 175.900 0.339 0.000 1.204 40 Y CA -0.571 57.653 58.100 0.207 0.000 1.229 40 Y CB 1.314 39.834 38.460 0.101 0.000 1.274 40 Y HN 0.576 nan 8.280 nan 0.000 0.493 41 Y N 1.277 121.747 120.300 0.282 0.000 2.396 41 Y HA 0.531 5.094 4.550 0.022 0.000 0.332 41 Y C -1.347 174.591 175.900 0.065 0.000 1.034 41 Y CA -1.160 57.010 58.100 0.116 0.000 1.057 41 Y CB 1.010 39.557 38.460 0.145 0.000 1.220 41 Y HN 0.519 nan 8.280 nan 0.000 0.440 42 I N 7.650 127.952 120.570 -0.447 0.000 2.308 42 I HA 0.106 4.296 4.170 0.033 0.000 0.293 42 I C 0.455 176.412 176.117 -0.266 0.000 1.078 42 I CA -0.151 60.996 61.300 -0.255 0.000 1.292 42 I CB 0.909 38.767 38.000 -0.236 0.000 1.423 42 I HN 0.626 nan 8.210 nan 0.000 0.493 43 V N 4.947 124.879 119.914 0.030 0.000 2.649 43 V HA 0.011 4.151 4.120 0.033 0.000 0.248 43 V C 0.810 176.926 176.094 0.036 0.000 1.054 43 V CA 1.107 63.477 62.300 0.116 0.000 1.073 43 V CB -0.486 31.427 31.823 0.149 0.000 0.699 43 V HN 0.707 nan 8.190 nan 0.000 0.463 44 K N -0.728 119.681 120.400 0.016 0.000 2.561 44 K HA 0.520 4.860 4.320 0.033 0.000 0.254 44 K C -0.481 176.119 176.600 0.000 0.000 0.942 44 K CA 0.391 56.681 56.287 0.005 0.000 0.818 44 K CB 1.699 34.210 32.500 0.018 0.000 1.306 44 K HN 0.356 nan 8.250 nan 0.000 0.435 45 G N 1.112 109.901 108.800 -0.018 0.000 2.373 45 G HA2 0.088 4.068 3.960 0.033 0.000 0.634 45 G HA3 0.088 4.068 3.960 0.033 0.000 0.634 45 G C -1.506 173.367 174.900 -0.046 0.000 1.267 45 G CA -0.332 44.755 45.100 -0.022 0.000 1.008 45 G HN 1.062 nan 8.290 nan 0.000 0.497 46 S N -1.650 114.019 115.700 -0.052 0.000 2.541 46 S HA 0.944 5.434 4.470 0.033 0.000 0.271 46 S C -0.234 174.333 174.600 -0.055 0.000 1.133 46 S CA 0.363 58.522 58.200 -0.068 0.000 0.876 46 S CB 1.740 64.876 63.200 -0.106 0.000 1.105 46 S HN 2.400 nan 8.310 nan 0.000 0.470 47 V N -1.360 118.535 119.914 -0.030 0.000 3.164 47 V HA 1.059 5.199 4.120 0.033 0.000 0.313 47 V C -0.320 175.835 176.094 0.101 0.000 1.188 47 V CA -0.871 61.427 62.300 -0.004 0.000 1.058 47 V CB 1.156 32.952 31.823 -0.046 0.000 1.110 47 V HN 1.773 nan 8.190 nan 0.000 0.453 48 A N 0.782 123.674 122.820 0.120 0.000 2.357 48 A HA 0.782 5.122 4.320 0.033 0.000 0.295 48 A C -0.766 176.863 177.584 0.076 0.000 1.121 48 A CA -0.571 51.594 52.037 0.212 0.000 0.742 48 A CB 1.292 20.443 19.000 0.252 0.000 1.181 48 A HN 1.303 nan 8.150 nan 0.000 0.454 49 V N 3.530 123.466 119.914 0.037 0.000 2.461 49 V HA 0.553 4.693 4.120 0.033 0.000 0.275 49 V C -0.058 176.045 176.094 0.016 0.000 1.047 49 V CA -0.078 62.234 62.300 0.019 0.000 0.955 49 V CB 0.225 32.050 31.823 0.002 0.000 0.988 49 V HN 0.957 nan 8.190 nan 0.000 0.471 50 L N 4.892 126.160 121.223 0.076 0.000 2.465 50 L HA 0.888 5.248 4.340 0.033 0.000 0.257 50 L C -0.705 176.287 176.870 0.203 0.000 0.988 50 L CA -0.764 54.121 54.840 0.076 0.000 0.827 50 L CB 2.147 44.216 42.059 0.017 0.000 1.397 50 L HN 0.613 nan 8.230 nan 0.000 0.410 51 I N -1.427 119.227 120.570 0.139 0.000 2.957 51 I HA 0.778 4.968 4.170 0.033 0.000 0.310 51 I C -0.937 175.243 176.117 0.105 0.000 1.063 51 I CA -0.876 60.549 61.300 0.209 0.000 1.033 51 I CB 2.247 40.324 38.000 0.127 0.000 1.230 51 I HN 0.699 nan 8.210 nan 0.000 0.447 52 K N 1.511 121.998 120.400 0.145 0.000 2.395 52 K HA 0.420 4.760 4.320 0.033 0.000 0.247 52 K C -1.450 175.189 176.600 0.064 0.000 0.973 52 K CA -0.867 55.449 56.287 0.048 0.000 0.828 52 K CB 1.767 34.256 32.500 -0.019 0.000 1.272 52 K HN 0.736 nan 8.250 nan 0.000 0.439 53 D N 0.341 120.756 120.400 0.025 0.000 2.478 53 D HA -0.040 4.620 4.640 0.033 0.000 0.263 53 D C 0.695 177.012 176.300 0.029 0.000 1.153 53 D CA -0.451 53.564 54.000 0.026 0.000 1.038 53 D CB 0.590 41.394 40.800 0.007 0.000 1.120 53 D HN 0.565 nan 8.370 nan 0.000 0.564 54 E N -0.364 119.852 120.200 0.026 0.000 2.515 54 E HA -0.196 4.174 4.350 0.033 0.000 0.201 54 E C 0.275 176.883 176.600 0.013 0.000 1.071 54 E CA 0.878 57.293 56.400 0.026 0.000 0.880 54 E CB -0.424 29.289 29.700 0.022 0.000 0.828 54 E HN 0.694 nan 8.360 nan 0.000 0.540 55 E N -0.507 119.695 120.200 0.003 0.000 2.498 55 E HA 0.258 4.628 4.350 0.033 0.000 0.203 55 E C 0.854 177.442 176.600 -0.020 0.000 1.013 55 E CA 0.253 56.649 56.400 -0.007 0.000 0.927 55 E CB 0.586 30.280 29.700 -0.010 0.000 1.012 55 E HN 0.425 nan 8.360 nan 0.000 0.482 56 G N 2.463 111.248 108.800 -0.025 0.000 2.217 56 G HA2 -0.344 3.636 3.960 0.033 0.000 0.246 56 G HA3 -0.344 3.636 3.960 0.033 0.000 0.246 56 G C 0.399 175.253 174.900 -0.077 0.000 0.990 56 G CA 0.291 45.355 45.100 -0.060 0.000 0.627 56 G HN 0.224 nan 8.290 nan 0.000 0.522 57 K N 1.765 122.135 120.400 -0.050 0.000 2.485 57 K HA 0.303 4.643 4.320 0.033 0.000 0.277 57 K C 0.463 177.027 176.600 -0.060 0.000 0.990 57 K CA 0.755 57.013 56.287 -0.050 0.000 0.994 57 K CB 0.083 32.565 32.500 -0.032 0.000 0.906 57 K HN 0.622 nan 8.250 nan 0.000 0.488 58 E N 4.699 124.857 120.200 -0.069 0.000 2.266 58 E HA 0.315 4.685 4.350 0.033 0.000 0.268 58 E C -1.048 175.520 176.600 -0.053 0.000 0.879 58 E CA -0.982 55.374 56.400 -0.073 0.000 0.762 58 E CB 1.835 31.459 29.700 -0.125 0.000 1.199 58 E HN 0.546 nan 8.360 nan 0.000 0.422 59 M N 3.273 122.850 119.600 -0.039 0.000 2.456 59 M HA 0.394 4.894 4.480 0.033 0.000 0.324 59 M C -1.463 174.807 176.300 -0.050 0.000 1.124 59 M CA -1.007 54.268 55.300 -0.042 0.000 0.959 59 M CB 1.392 33.973 32.600 -0.031 0.000 1.692 59 M HN 0.540 nan 8.290 nan 0.000 0.444 60 I N 6.079 126.598 120.570 -0.084 0.000 2.312 60 I HA 0.101 4.290 4.170 0.033 0.000 0.291 60 I C 0.659 176.692 176.117 -0.140 0.000 1.031 60 I CA 0.137 61.358 61.300 -0.133 0.000 1.293 60 I CB 0.810 38.664 38.000 -0.244 0.000 1.403 60 I HN 0.960 nan 8.210 nan 0.000 0.484 61 L N 3.988 125.150 121.223 -0.102 0.000 2.209 61 L HA 0.023 4.383 4.340 0.033 0.000 0.207 61 L C 1.029 177.827 176.870 -0.119 0.000 1.094 61 L CA 0.822 55.612 54.840 -0.083 0.000 0.790 61 L CB 0.009 42.046 42.059 -0.036 0.000 0.932 61 L HN 0.771 nan 8.230 nan 0.000 0.447 62 S N -2.722 112.878 115.700 -0.167 0.000 2.643 62 S HA 0.416 4.906 4.470 0.033 0.000 0.266 62 S C -2.051 172.437 174.600 -0.186 0.000 1.130 62 S CA -0.686 57.407 58.200 -0.178 0.000 0.817 62 S CB 0.758 63.925 63.200 -0.056 0.000 1.107 62 S HN -0.067 nan 8.310 nan 0.000 0.471 63 Y N 0.954 121.247 120.300 -0.012 0.000 2.409 63 Y HA 0.675 5.245 4.550 0.033 0.000 0.343 63 Y C -0.363 175.522 175.900 -0.024 0.000 0.973 63 Y CA -1.015 57.073 58.100 -0.020 0.000 1.064 63 Y CB 1.704 40.153 38.460 -0.018 0.000 1.207 63 Y HN 0.582 nan 8.280 nan 0.000 0.452 64 L N 4.304 125.610 121.223 0.139 0.000 2.349 64 L HA 0.488 4.848 4.340 0.033 0.000 0.278 64 L C -0.618 176.247 176.870 -0.007 0.000 0.996 64 L CA -0.519 54.346 54.840 0.041 0.000 0.825 64 L CB 1.583 43.647 42.059 0.008 0.000 1.243 64 L HN 0.705 nan 8.230 nan 0.000 0.412 65 N N 0.964 119.646 118.700 -0.031 0.000 2.752 65 N HA 0.270 5.029 4.740 0.033 0.000 0.316 65 N C -0.439 175.004 175.510 -0.111 0.000 1.343 65 N CA -0.782 52.231 53.050 -0.063 0.000 0.875 65 N CB 0.218 38.675 38.487 -0.050 0.000 1.120 65 N HN 0.498 nan 8.380 nan 0.000 0.562 66 Q N -0.406 119.330 119.800 -0.106 0.000 2.474 66 Q HA 0.181 4.541 4.340 0.033 0.000 0.256 66 Q C 0.651 176.526 176.000 -0.210 0.000 1.048 66 Q CA 0.904 56.620 55.803 -0.144 0.000 0.922 66 Q CB 0.099 28.793 28.738 -0.074 0.000 1.288 66 Q HN 0.781 nan 8.270 nan 0.000 0.484 67 G N 2.267 110.859 108.800 -0.347 0.000 2.196 67 G HA2 -0.245 3.735 3.960 0.033 0.000 0.268 67 G HA3 -0.245 3.735 3.960 0.033 0.000 0.268 67 G C -0.439 174.131 174.900 -0.550 0.000 0.975 67 G CA 0.487 45.361 45.100 -0.377 0.000 0.648 67 G HN 0.687 nan 8.290 nan 0.000 0.538 68 D N -0.437 119.630 120.400 -0.555 0.000 2.175 68 D HA 0.568 5.228 4.640 0.033 0.000 0.248 68 D C 0.256 176.300 176.300 -0.426 0.000 1.047 68 D CA -0.344 53.442 54.000 -0.357 0.000 0.883 68 D CB 0.715 41.422 40.800 -0.155 0.000 1.180 68 D HN 0.078 nan 8.370 nan 0.000 0.438 69 F N 1.328 121.226 119.950 -0.087 0.000 2.384 69 F HA 0.374 4.920 4.527 0.033 0.000 0.338 69 F C 0.784 176.589 175.800 0.009 0.000 1.103 69 F CA -0.358 57.647 58.000 0.008 0.000 1.157 69 F CB 0.897 39.921 39.000 0.040 0.000 1.167 69 F HN 0.001 nan 8.300 nan 0.000 0.529 70 I N 1.485 122.223 120.570 0.280 0.000 2.646 70 I HA 0.430 4.620 4.170 0.033 0.000 0.299 70 I C 0.529 176.745 176.117 0.164 0.000 1.036 70 I CA -0.996 60.384 61.300 0.133 0.000 1.074 70 I CB 1.852 39.841 38.000 -0.018 0.000 1.258 70 I HN 0.755 nan 8.210 nan 0.000 0.430 71 G N 3.821 112.658 108.800 0.063 0.000 2.295 71 G HA2 -0.260 3.720 3.960 0.033 0.000 0.287 71 G HA3 -0.260 3.720 3.960 0.033 0.000 0.287 71 G C 0.390 175.415 174.900 0.209 0.000 1.055 71 G CA 0.713 45.875 45.100 0.103 0.000 0.922 71 G HN 0.885 nan 8.290 nan 0.000 0.503 72 E N -0.495 119.781 120.200 0.126 0.000 2.299 72 E HA 0.200 4.570 4.350 0.033 0.000 0.193 72 E C 2.494 179.111 176.600 0.028 0.000 0.998 72 E CA 0.448 56.871 56.400 0.040 0.000 0.851 72 E CB -0.095 29.601 29.700 -0.007 0.000 0.795 72 E HN 0.533 nan 8.360 nan 0.000 0.492 73 L N 0.865 122.143 121.223 0.090 0.000 2.083 73 L HA -0.044 4.316 4.340 0.033 0.000 0.209 73 L C 2.230 179.148 176.870 0.081 0.000 1.083 73 L CA 1.360 56.263 54.840 0.106 0.000 0.752 73 L CB -0.621 41.488 42.059 0.083 0.000 0.899 73 L HN 0.369 nan 8.230 nan 0.000 0.433 74 G N -0.492 108.367 108.800 0.099 0.000 3.026 74 G HA2 -0.070 3.910 3.960 0.033 0.000 0.208 74 G HA3 -0.070 3.910 3.960 0.033 0.000 0.208 74 G C 1.406 176.162 174.900 -0.240 0.000 1.169 74 G CA -0.182 44.977 45.100 0.097 0.000 0.788 74 G HN 0.236 nan 8.290 nan 0.000 0.533 75 L N -1.229 119.546 121.223 -0.746 0.000 2.478 75 L HA 0.357 4.717 4.340 0.033 0.000 0.223 75 L C 1.566 177.859 176.870 -0.962 0.000 1.140 75 L CA 1.084 55.109 54.840 -1.358 0.000 0.842 75 L CB -0.109 41.078 42.059 -1.453 0.000 0.953 75 L HN 0.195 nan 8.230 nan 0.000 0.452 76 F N -0.888 118.934 119.950 -0.214 0.000 2.731 76 F HA 0.293 4.841 4.527 0.035 0.000 0.298 76 F C 0.960 176.716 175.800 -0.072 0.000 1.106 76 F CA -0.315 57.614 58.000 -0.119 0.000 1.329 76 F CB 0.274 39.223 39.000 -0.085 0.000 1.100 76 F HN -0.019 nan 8.300 nan 0.000 0.592 77 E N 0.301 120.535 120.200 0.056 0.000 2.369 77 E HA 0.241 4.611 4.350 0.033 0.000 0.270 77 E C -0.630 175.988 176.600 0.030 0.000 0.909 77 E CA -0.867 55.563 56.400 0.049 0.000 0.775 77 E CB 2.041 31.776 29.700 0.059 0.000 1.270 77 E HN -0.074 nan 8.360 nan 0.000 0.445 78 E N -0.105 120.115 120.200 0.034 0.000 2.343 78 E HA 0.278 4.648 4.350 0.033 0.000 0.269 78 E C 0.580 177.205 176.600 0.042 0.000 1.047 78 E CA -0.122 56.301 56.400 0.039 0.000 0.874 78 E CB 0.965 30.684 29.700 0.032 0.000 1.033 78 E HN 0.824 nan 8.360 nan 0.000 0.409 79 G N 2.421 111.251 108.800 0.049 0.000 2.273 79 G HA2 -0.255 3.725 3.960 0.033 0.000 0.280 79 G HA3 -0.255 3.725 3.960 0.033 0.000 0.280 79 G C 0.005 174.930 174.900 0.042 0.000 1.047 79 G CA 0.088 45.212 45.100 0.040 0.000 0.869 79 G HN 0.333 nan 8.290 nan 0.000 0.502 80 Q N 0.070 119.907 119.800 0.061 0.000 2.230 80 Q HA 0.421 4.780 4.340 0.033 0.000 0.248 80 Q C 0.416 176.447 176.000 0.051 0.000 0.915 80 Q CA -0.119 55.719 55.803 0.058 0.000 0.900 80 Q CB 1.378 30.162 28.738 0.076 0.000 1.229 80 Q HN 0.718 nan 8.270 nan 0.000 0.439 81 E N 1.640 121.854 120.200 0.024 0.000 2.221 81 E HA 0.378 4.748 4.350 0.033 0.000 0.268 81 E C -0.416 176.172 176.600 -0.020 0.000 0.933 81 E CA -1.071 55.326 56.400 -0.005 0.000 0.809 81 E CB 1.426 31.109 29.700 -0.027 0.000 1.190 81 E HN 0.171 nan 8.360 nan 0.000 0.406 82 R N 1.165 121.632 120.500 -0.055 0.000 2.502 82 R HA -0.014 4.346 4.340 0.033 0.000 0.292 82 R C 1.008 177.241 176.300 -0.111 0.000 0.998 82 R CA 0.196 56.244 56.100 -0.087 0.000 1.056 82 R CB -0.025 30.182 30.300 -0.156 0.000 0.939 82 R HN 0.680 nan 8.270 nan 0.000 0.411 83 S N 0.626 116.282 115.700 -0.072 0.000 2.562 83 S HA 0.217 4.707 4.470 0.033 0.000 0.221 83 S C 0.770 175.325 174.600 -0.074 0.000 0.975 83 S CA 0.249 58.415 58.200 -0.057 0.000 0.918 83 S CB 0.333 63.523 63.200 -0.017 0.000 0.772 83 S HN 0.740 nan 8.310 nan 0.000 0.531 84 A N -0.190 122.554 122.820 -0.128 0.000 2.515 84 A HA 0.670 5.010 4.320 0.033 0.000 0.299 84 A C -1.970 175.478 177.584 -0.225 0.000 1.179 84 A CA -1.190 50.790 52.037 -0.095 0.000 0.656 84 A CB 0.043 19.053 19.000 0.017 0.000 1.306 84 A HN 0.358 nan 8.150 nan 0.000 0.459 85 W N -0.882 120.387 121.300 -0.052 0.000 2.509 85 W HA 0.634 5.311 4.660 0.028 0.000 0.351 85 W C -0.544 175.904 176.519 -0.119 0.000 1.107 85 W CA -0.477 56.814 57.345 -0.089 0.000 1.264 85 W CB 1.661 31.087 29.460 -0.058 0.000 1.312 85 W HN 0.369 nan 8.180 nan 0.000 0.608 86 V N 2.565 122.507 119.914 0.046 0.000 2.501 86 V HA 0.321 4.461 4.120 0.033 0.000 0.277 86 V C -0.187 175.860 176.094 -0.079 0.000 1.004 86 V CA -1.115 61.157 62.300 -0.046 0.000 0.862 86 V CB 0.761 32.491 31.823 -0.155 0.000 1.035 86 V HN 0.561 nan 8.190 nan 0.000 0.448 87 R N 2.628 123.116 120.500 -0.020 0.000 2.500 87 R HA 0.789 5.149 4.340 0.033 0.000 0.277 87 R C 0.239 176.515 176.300 -0.039 0.000 1.026 87 R CA -0.227 55.854 56.100 -0.031 0.000 1.058 87 R CB 1.491 31.790 30.300 -0.003 0.000 1.078 87 R HN 0.772 nan 8.270 nan 0.000 0.509 88 A N 3.190 125.986 122.820 -0.040 0.000 2.354 88 A HA 0.192 4.532 4.320 0.033 0.000 0.281 88 A C 0.307 177.884 177.584 -0.010 0.000 1.174 88 A CA -0.277 51.745 52.037 -0.026 0.000 0.828 88 A CB 0.602 19.605 19.000 0.005 0.000 1.099 88 A HN 0.908 nan 8.150 nan 0.000 0.516 89 K N 0.779 121.165 120.400 -0.022 0.000 2.166 89 K HA 0.029 4.368 4.320 0.033 0.000 0.201 89 K C 0.899 177.477 176.600 -0.037 0.000 1.052 89 K CA 1.569 57.835 56.287 -0.036 0.000 0.969 89 K CB 0.107 32.553 32.500 -0.089 0.000 0.761 89 K HN 0.894 nan 8.250 nan 0.000 0.459 90 T N -2.448 112.086 114.554 -0.032 0.000 2.724 90 T HA 0.619 4.989 4.350 0.033 0.000 0.274 90 T C -0.635 174.068 174.700 0.004 0.000 0.984 90 T CA -1.082 61.006 62.100 -0.021 0.000 1.024 90 T CB 1.526 70.375 68.868 -0.033 0.000 1.320 90 T HN 0.017 nan 8.240 nan 0.000 0.555 91 A N 0.149 122.977 122.820 0.013 0.000 2.409 91 A HA 0.553 4.893 4.320 0.033 0.000 0.267 91 A C 0.330 177.943 177.584 0.047 0.000 1.127 91 A CA -0.701 51.359 52.037 0.038 0.000 0.795 91 A CB -1.114 17.904 19.000 0.029 0.000 1.061 91 A HN 0.948 nan 8.150 nan 0.000 0.502 92 C N 1.613 120.966 119.300 0.088 0.000 2.391 92 C HA 0.654 5.134 4.460 0.033 0.000 0.339 92 C C 0.470 175.546 174.990 0.144 0.000 1.205 92 C CA -0.611 58.464 59.018 0.095 0.000 1.937 92 C CB 0.902 28.690 27.740 0.080 0.000 2.341 92 C HN 0.897 nan 8.230 nan 0.000 0.516 93 E N 1.260 121.526 120.200 0.110 0.000 2.183 93 E HA 0.528 4.898 4.350 0.033 0.000 0.250 93 E C -1.466 175.217 176.600 0.138 0.000 0.901 93 E CA -0.045 56.423 56.400 0.114 0.000 0.741 93 E CB 0.885 30.622 29.700 0.061 0.000 1.182 93 E HN 0.565 nan 8.360 nan 0.000 0.425 94 V N 2.757 122.806 119.914 0.225 0.000 2.495 94 V HA 0.554 4.694 4.120 0.033 0.000 0.298 94 V C 0.079 176.306 176.094 0.221 0.000 1.031 94 V CA -0.849 61.598 62.300 0.246 0.000 0.871 94 V CB 1.565 33.575 31.823 0.311 0.000 0.988 94 V HN 0.740 nan 8.190 nan 0.000 0.432 95 A N 4.436 127.365 122.820 0.182 0.000 2.362 95 A HA 0.616 4.956 4.320 0.033 0.000 0.276 95 A C 0.026 177.635 177.584 0.042 0.000 1.153 95 A CA -0.326 51.744 52.037 0.055 0.000 0.813 95 A CB 0.175 19.176 19.000 0.002 0.000 1.081 95 A HN 0.857 nan 8.150 nan 0.000 0.507 96 E N 1.163 121.327 120.200 -0.059 0.000 2.195 96 E HA 0.662 5.032 4.350 0.033 0.000 0.271 96 E C -1.182 175.341 176.600 -0.128 0.000 0.923 96 E CA -0.448 55.843 56.400 -0.182 0.000 0.790 96 E CB 2.407 32.013 29.700 -0.156 0.000 1.155 96 E HN 0.641 nan 8.360 nan 0.000 0.402 97 I N 1.395 121.882 120.570 -0.138 0.000 2.722 97 I HA 0.156 4.346 4.170 0.033 0.000 0.292 97 I C -0.471 175.635 176.117 -0.018 0.000 1.267 97 I CA -0.477 60.799 61.300 -0.040 0.000 1.036 97 I CB 1.845 39.873 38.000 0.046 0.000 1.281 97 I HN 0.669 nan 8.210 nan 0.000 0.423 98 S N 5.752 121.447 115.700 -0.009 0.000 2.576 98 S HA 0.124 4.614 4.470 0.033 0.000 0.272 98 S C 0.881 175.578 174.600 0.162 0.000 1.352 98 S CA -0.051 58.145 58.200 -0.006 0.000 1.021 98 S CB 0.636 63.831 63.200 -0.009 0.000 0.887 98 S HN 0.603 nan 8.310 nan 0.000 0.542 99 Y N 1.596 121.917 120.300 0.034 0.000 2.128 99 Y HA -0.039 4.533 4.550 0.037 0.000 0.284 99 Y C 2.497 178.435 175.900 0.064 0.000 1.154 99 Y CA 1.218 59.347 58.100 0.048 0.000 1.149 99 Y CB -0.891 37.565 38.460 -0.006 0.000 0.976 99 Y HN 0.643 nan 8.280 nan 0.000 0.505 100 K N 0.566 121.085 120.400 0.198 0.000 2.059 100 K HA -0.244 4.096 4.320 0.033 0.000 0.212 100 K C 2.160 178.808 176.600 0.080 0.000 1.050 100 K CA 1.626 57.974 56.287 0.102 0.000 0.927 100 K CB -0.413 32.124 32.500 0.061 0.000 0.714 100 K HN 0.306 nan 8.250 nan 0.000 0.447 101 K N -0.441 120.015 120.400 0.093 0.000 2.007 101 K HA -0.110 4.230 4.320 0.033 0.000 0.206 101 K C 2.162 178.820 176.600 0.097 0.000 1.047 101 K CA 0.971 57.296 56.287 0.064 0.000 0.937 101 K CB -0.299 32.230 32.500 0.049 0.000 0.718 101 K HN -0.031 nan 8.250 nan 0.000 0.438 102 F N 2.188 122.173 119.950 0.058 0.000 2.091 102 F HA -0.232 4.315 4.527 0.034 0.000 0.299 102 F C 2.052 177.866 175.800 0.023 0.000 1.103 102 F CA 1.663 59.710 58.000 0.078 0.000 1.228 102 F CB -0.154 38.911 39.000 0.110 0.000 0.984 102 F HN -0.017 nan 8.300 nan 0.000 0.477 103 R N -0.146 120.331 120.500 -0.038 0.000 2.170 103 R HA -0.216 4.144 4.340 0.033 0.000 0.242 103 R C 2.185 178.396 176.300 -0.148 0.000 1.145 103 R CA 1.872 57.892 56.100 -0.134 0.000 0.984 103 R CB -0.434 29.842 30.300 -0.039 0.000 0.869 103 R HN 0.540 nan 8.270 nan 0.000 0.455 104 Q N -0.074 119.668 119.800 -0.098 0.000 2.096 104 Q HA -0.092 4.268 4.340 0.033 0.000 0.197 104 Q C 1.966 177.927 176.000 -0.065 0.000 0.964 104 Q CA 0.851 56.614 55.803 -0.066 0.000 0.838 104 Q CB -0.012 28.701 28.738 -0.042 0.000 0.906 104 Q HN 0.173 nan 8.270 nan 0.000 0.444 105 L N 0.517 121.666 121.223 -0.123 0.000 2.261 105 L HA -0.177 4.183 4.340 0.033 0.000 0.216 105 L C 1.975 178.860 176.870 0.025 0.000 1.114 105 L CA 1.416 56.239 54.840 -0.029 0.000 0.777 105 L CB -0.307 41.626 42.059 -0.211 0.000 0.910 105 L HN 0.241 nan 8.230 nan 0.000 0.440 106 I N -1.496 118.950 120.570 -0.207 0.000 2.400 106 I HA -0.231 3.959 4.170 0.033 0.000 0.248 106 I C 2.366 178.467 176.117 -0.026 0.000 1.109 106 I CA 0.584 61.796 61.300 -0.146 0.000 1.425 106 I CB -0.242 37.608 38.000 -0.249 0.000 1.094 106 I HN 0.331 nan 8.210 nan 0.000 0.425 107 Q N 0.645 120.426 119.800 -0.031 0.000 2.062 107 Q HA -0.245 4.115 4.340 0.033 0.000 0.209 107 Q C 2.323 178.327 176.000 0.007 0.000 0.996 107 Q CA 2.396 58.193 55.803 -0.010 0.000 0.859 107 Q CB -0.679 28.052 28.738 -0.012 0.000 0.920 107 Q HN 0.592 nan 8.270 nan 0.000 0.415 108 V N -1.813 118.121 119.914 0.034 0.000 2.719 108 V HA -0.025 4.115 4.120 0.033 0.000 0.252 108 V C 0.760 176.831 176.094 -0.038 0.000 1.065 108 V CA 1.466 63.767 62.300 0.003 0.000 1.086 108 V CB -0.307 31.526 31.823 0.016 0.000 0.700 108 V HN 0.432 nan 8.190 nan 0.000 0.467 109 N N 0.935 119.659 118.700 0.041 0.000 2.732 109 N HA 0.293 5.053 4.740 0.033 0.000 0.247 109 N C -2.425 173.150 175.510 0.108 0.000 1.305 109 N CA -0.857 52.206 53.050 0.021 0.000 0.762 109 N CB 1.895 40.299 38.487 -0.139 0.000 1.361 109 N HN 0.126 nan 8.380 nan 0.000 0.545 110 P HA -0.096 nan 4.420 nan 0.000 0.236 110 P C 0.620 177.957 177.300 0.061 0.000 1.172 110 P CA 0.663 63.786 63.100 0.039 0.000 0.759 110 P CB 0.271 31.983 31.700 0.020 0.000 0.843 111 D N 0.184 120.637 120.400 0.087 0.000 2.264 111 D HA -0.141 4.519 4.640 0.033 0.000 0.208 111 D C 1.631 178.009 176.300 0.131 0.000 0.966 111 D CA 0.471 54.531 54.000 0.099 0.000 0.864 111 D CB -0.149 40.710 40.800 0.099 0.000 0.933 111 D HN 0.068 nan 8.370 nan 0.000 0.499 112 I N 0.932 121.598 120.570 0.160 0.000 2.500 112 I HA -0.074 4.116 4.170 0.033 0.000 0.252 112 I C 2.195 178.370 176.117 0.097 0.000 1.142 112 I CA 0.537 61.918 61.300 0.135 0.000 1.451 112 I CB -0.325 37.731 38.000 0.094 0.000 1.093 112 I HN 0.061 nan 8.210 nan 0.000 0.430 113 L N -0.798 120.464 121.223 0.065 0.000 2.240 113 L HA -0.105 4.255 4.340 0.033 0.000 0.211 113 L C 2.304 179.224 176.870 0.083 0.000 1.106 113 L CA 0.956 55.846 54.840 0.084 0.000 0.793 113 L CB -0.174 41.926 42.059 0.069 0.000 0.927 113 L HN 0.282 nan 8.230 nan 0.000 0.446 114 M N -0.305 119.343 119.600 0.080 0.000 2.159 114 M HA -0.153 4.347 4.480 0.033 0.000 0.263 114 M C 2.196 178.554 176.300 0.097 0.000 1.063 114 M CA 1.567 56.912 55.300 0.075 0.000 1.110 114 M CB -0.233 32.409 32.600 0.069 0.000 1.374 114 M HN 0.097 nan 8.290 nan 0.000 0.411 115 R N -0.231 120.349 120.500 0.134 0.000 2.066 115 R HA -0.073 4.287 4.340 0.033 0.000 0.232 115 R C 2.184 178.618 176.300 0.225 0.000 1.131 115 R CA 1.314 57.533 56.100 0.199 0.000 0.955 115 R CB -1.793 28.677 30.300 0.284 0.000 0.851 115 R HN 0.394 nan 8.270 nan 0.000 0.432 116 L N 1.155 122.451 121.223 0.121 0.000 1.970 116 L HA -0.129 4.231 4.340 0.033 0.000 0.212 116 L C 2.122 179.021 176.870 0.049 0.000 1.071 116 L CA 1.904 56.713 54.840 -0.052 0.000 0.751 116 L CB -0.860 41.014 42.059 -0.308 0.000 0.889 116 L HN 0.056 nan 8.230 nan 0.000 0.432 117 S N -0.122 115.611 115.700 0.055 0.000 2.387 117 S HA -0.261 4.229 4.470 0.033 0.000 0.230 117 S C 2.066 176.692 174.600 0.042 0.000 1.035 117 S CA 1.262 59.486 58.200 0.039 0.000 1.014 117 S CB -0.777 62.438 63.200 0.024 0.000 0.836 117 S HN 0.686 nan 8.310 nan 0.000 0.466 118 A N 1.005 123.864 122.820 0.066 0.000 1.902 118 A HA -0.166 4.173 4.320 0.033 0.000 0.217 118 A C 2.111 179.740 177.584 0.074 0.000 1.181 118 A CA 1.411 53.487 52.037 0.066 0.000 0.623 118 A CB -0.544 18.504 19.000 0.081 0.000 0.818 118 A HN 0.537 nan 8.150 nan 0.000 0.443 119 Q N -1.276 118.588 119.800 0.108 0.000 2.172 119 Q HA -0.016 4.344 4.340 0.033 0.000 0.200 119 Q C 2.198 178.248 176.000 0.083 0.000 0.964 119 Q CA 1.176 57.047 55.803 0.115 0.000 0.855 119 Q CB -0.160 28.695 28.738 0.194 0.000 0.918 119 Q HN 0.697 nan 8.270 nan 0.000 0.444 120 M N -0.277 119.364 119.600 0.069 0.000 2.099 120 M HA -0.154 4.346 4.480 0.033 0.000 0.262 120 M C 2.396 178.711 176.300 0.025 0.000 1.067 120 M CA 1.383 56.709 55.300 0.043 0.000 1.124 120 M CB -0.385 32.230 32.600 0.025 0.000 1.353 120 M HN 0.242 nan 8.290 nan 0.000 0.410 121 A N 0.539 123.371 122.820 0.019 0.000 1.892 121 A HA -0.273 4.066 4.320 0.033 0.000 0.218 121 A C 2.076 179.671 177.584 0.019 0.000 1.188 121 A CA 2.408 54.451 52.037 0.011 0.000 0.631 121 A CB -0.783 18.224 19.000 0.012 0.000 0.822 121 A HN 0.427 nan 8.150 nan 0.000 0.447 122 R N -0.157 120.361 120.500 0.030 0.000 2.080 122 R HA -0.125 4.234 4.340 0.033 0.000 0.236 122 R C 2.351 178.667 176.300 0.026 0.000 1.137 122 R CA 2.019 58.138 56.100 0.031 0.000 0.943 122 R CB -0.446 29.878 30.300 0.040 0.000 0.846 122 R HN 0.592 nan 8.270 nan 0.000 0.431 123 R N -0.041 120.477 120.500 0.030 0.000 2.096 123 R HA -0.183 4.177 4.340 0.033 0.000 0.240 123 R C 2.281 178.589 176.300 0.014 0.000 1.139 123 R CA 1.664 57.778 56.100 0.024 0.000 0.952 123 R CB -0.852 29.465 30.300 0.029 0.000 0.854 123 R HN 0.200 nan 8.270 nan 0.000 0.436 124 L N 1.552 122.781 121.223 0.011 0.000 2.042 124 L HA -0.235 4.125 4.340 0.033 0.000 0.210 124 L C 2.209 179.083 176.870 0.007 0.000 1.076 124 L CA 1.803 56.646 54.840 0.004 0.000 0.749 124 L CB -0.437 41.620 42.059 -0.002 0.000 0.893 124 L HN 0.161 nan 8.230 nan 0.000 0.432 125 Q N -1.517 118.289 119.800 0.011 0.000 2.020 125 Q HA -0.195 4.165 4.340 0.033 0.000 0.202 125 Q C 2.171 178.180 176.000 0.015 0.000 0.982 125 Q CA 2.242 58.053 55.803 0.014 0.000 0.838 125 Q CB -0.257 28.491 28.738 0.017 0.000 0.899 125 Q HN 0.448 nan 8.270 nan 0.000 0.423 126 V N 0.392 120.314 119.914 0.014 0.000 2.307 126 V HA -0.261 3.879 4.120 0.033 0.000 0.245 126 V C 2.162 178.258 176.094 0.003 0.000 1.045 126 V CA 2.187 64.494 62.300 0.011 0.000 1.024 126 V CB -0.909 30.920 31.823 0.011 0.000 0.651 126 V HN 0.493 nan 8.190 nan 0.000 0.449 127 T N -0.796 113.757 114.554 0.000 0.000 2.788 127 T HA -0.188 4.182 4.350 0.033 0.000 0.268 127 T C 2.127 176.823 174.700 -0.007 0.000 1.044 127 T CA 1.703 63.798 62.100 -0.008 0.000 1.139 127 T CB -0.296 68.567 68.868 -0.008 0.000 0.867 127 T HN 0.420 nan 8.240 nan 0.000 0.454 128 S N 0.882 116.582 115.700 0.000 0.000 2.348 128 S HA -0.136 4.354 4.470 0.033 0.000 0.221 128 S C 2.135 176.743 174.600 0.013 0.000 1.033 128 S CA 1.344 59.546 58.200 0.004 0.000 1.010 128 S CB -0.322 62.885 63.200 0.011 0.000 0.891 128 S HN 0.676 nan 8.310 nan 0.000 0.442 129 E N 1.073 121.286 120.200 0.023 0.000 2.118 129 E HA -0.245 4.124 4.350 0.033 0.000 0.195 129 E C 2.003 178.621 176.600 0.029 0.000 0.992 129 E CA 1.316 57.739 56.400 0.039 0.000 0.804 129 E CB -0.081 29.640 29.700 0.034 0.000 0.741 129 E HN 0.416 nan 8.360 nan 0.000 0.458 130 K N 0.003 120.407 120.400 0.006 0.000 2.057 130 K HA -0.126 4.214 4.320 0.033 0.000 0.207 130 K C 2.003 178.588 176.600 -0.025 0.000 1.049 130 K CA 1.430 57.711 56.287 -0.009 0.000 0.931 130 K CB -0.026 32.462 32.500 -0.021 0.000 0.714 130 K HN 0.033 nan 8.250 nan 0.000 0.440 131 V N 0.994 120.886 119.914 -0.035 0.000 2.332 131 V HA -0.209 3.931 4.120 0.033 0.000 0.248 131 V C 2.365 178.386 176.094 -0.122 0.000 1.055 131 V CA 2.101 64.358 62.300 -0.072 0.000 1.038 131 V CB -1.036 30.745 31.823 -0.069 0.000 0.651 131 V HN 0.651 nan 8.190 nan 0.000 0.450 132 G N 0.180 108.935 108.800 -0.075 0.000 2.511 132 G HA2 -0.336 3.644 3.960 0.033 0.000 0.216 132 G HA3 -0.336 3.644 3.960 0.033 0.000 0.216 132 G C 1.325 176.200 174.900 -0.041 0.000 1.218 132 G CA 1.280 46.327 45.100 -0.089 0.000 0.788 132 G HN 0.608 nan 8.290 nan 0.000 0.560 133 N N 0.174 118.913 118.700 0.065 0.000 2.096 133 N HA -0.151 4.609 4.740 0.033 0.000 0.195 133 N C 2.244 177.760 175.510 0.009 0.000 1.017 133 N CA 1.035 54.125 53.050 0.068 0.000 0.870 133 N CB -0.240 38.270 38.487 0.038 0.000 1.024 133 N HN 0.251 nan 8.380 nan 0.000 0.434 134 L N 0.282 121.477 121.223 -0.046 0.000 2.042 134 L HA -0.212 4.148 4.340 0.033 0.000 0.210 134 L C 2.440 179.254 176.870 -0.094 0.000 1.076 134 L CA 1.321 56.123 54.840 -0.064 0.000 0.749 134 L CB -0.364 41.650 42.059 -0.075 0.000 0.893 134 L HN 0.298 nan 8.230 nan 0.000 0.432 135 A N -1.121 121.579 122.820 -0.199 0.000 1.911 135 A HA -0.064 4.276 4.320 0.033 0.000 0.212 135 A C 1.841 179.331 177.584 -0.157 0.000 1.189 135 A CA 0.617 52.501 52.037 -0.256 0.000 0.639 135 A CB -0.472 18.248 19.000 -0.466 0.000 0.839 135 A HN 0.266 nan 8.150 nan 0.000 0.449 136 F N 0.371 120.317 119.950 -0.005 0.000 2.206 136 F HA 0.218 4.765 4.527 0.033 0.000 0.298 136 F C 0.940 176.738 175.800 -0.005 0.000 1.090 136 F CA 0.240 58.237 58.000 -0.005 0.000 1.323 136 F CB -0.620 38.377 39.000 -0.004 0.000 1.028 136 F HN 0.006 nan 8.300 nan 0.000 0.492 137 L N -0.136 121.189 121.223 0.170 0.000 2.331 137 L HA 0.366 4.726 4.340 0.033 0.000 0.268 137 L C -0.036 176.864 176.870 0.051 0.000 1.015 137 L CA -1.283 53.614 54.840 0.094 0.000 0.807 137 L CB 0.805 42.909 42.059 0.074 0.000 1.293 137 L HN -0.040 nan 8.230 nan 0.000 0.451 138 D N -0.245 120.176 120.400 0.036 0.000 2.466 138 D HA 0.162 4.822 4.640 0.033 0.000 0.262 138 D C 1.040 177.347 176.300 0.012 0.000 1.177 138 D CA -0.623 53.389 54.000 0.020 0.000 1.035 138 D CB 1.591 42.401 40.800 0.017 0.000 1.105 138 D HN 0.164 nan 8.370 nan 0.000 0.551 139 V N 0.366 120.283 119.914 0.005 0.000 2.380 139 V HA -0.275 3.865 4.120 0.033 0.000 0.251 139 V C 2.499 178.592 176.094 -0.000 0.000 1.063 139 V CA 2.405 64.705 62.300 -0.000 0.000 1.055 139 V CB -1.038 30.783 31.823 -0.004 0.000 0.657 139 V HN 0.650 nan 8.190 nan 0.000 0.455 140 T N 0.436 114.991 114.554 0.001 0.000 2.708 140 T HA -0.110 4.260 4.350 0.033 0.000 0.266 140 T C 1.967 176.668 174.700 0.003 0.000 1.037 140 T CA 1.591 63.691 62.100 -0.000 0.000 1.146 140 T CB -0.724 68.144 68.868 0.000 0.000 0.865 140 T HN 0.622 nan 8.240 nan 0.000 0.435 141 G N 1.584 110.390 108.800 0.010 0.000 2.418 141 G HA2 -0.219 3.761 3.960 0.033 0.000 0.217 141 G HA3 -0.219 3.761 3.960 0.033 0.000 0.217 141 G C 1.735 176.644 174.900 0.015 0.000 1.158 141 G CA 0.298 45.407 45.100 0.015 0.000 0.771 141 G HN 0.393 nan 8.290 nan 0.000 0.545 142 R N -0.207 120.300 120.500 0.013 0.000 2.115 142 R HA 0.086 4.446 4.340 0.033 0.000 0.230 142 R C 2.533 178.833 176.300 0.000 0.000 1.111 142 R CA 0.836 56.941 56.100 0.008 0.000 0.976 142 R CB -0.351 29.950 30.300 0.002 0.000 0.870 142 R HN 0.406 nan 8.270 nan 0.000 0.445 143 I N 0.470 121.039 120.570 -0.003 0.000 2.286 143 I HA -0.181 4.009 4.170 0.033 0.000 0.245 143 I C 2.615 178.726 176.117 -0.009 0.000 1.104 143 I CA 0.893 62.188 61.300 -0.008 0.000 1.397 143 I CB -0.392 37.601 38.000 -0.011 0.000 1.072 143 I HN 0.116 nan 8.210 nan 0.000 0.417 144 A N 0.240 123.056 122.820 -0.007 0.000 1.883 144 A HA -0.307 4.032 4.320 0.033 0.000 0.217 144 A C 2.226 179.809 177.584 -0.003 0.000 1.186 144 A CA 1.937 53.969 52.037 -0.008 0.000 0.624 144 A CB -0.670 18.328 19.000 -0.004 0.000 0.822 144 A HN 0.355 nan 8.150 nan 0.000 0.444 145 Q N -0.480 119.323 119.800 0.004 0.000 2.030 145 Q HA -0.129 4.231 4.340 0.033 0.000 0.204 145 Q C 2.133 178.137 176.000 0.007 0.000 0.986 145 Q CA 2.588 58.396 55.803 0.008 0.000 0.843 145 Q CB -0.992 27.755 28.738 0.014 0.000 0.904 145 Q HN 0.613 nan 8.270 nan 0.000 0.420 146 T N 0.780 115.336 114.554 0.002 0.000 2.881 146 T HA -0.085 4.285 4.350 0.033 0.000 0.270 146 T C 1.664 176.370 174.700 0.010 0.000 1.068 146 T CA 0.995 63.096 62.100 0.003 0.000 1.131 146 T CB -0.156 68.709 68.868 -0.006 0.000 0.871 146 T HN 0.195 nan 8.240 nan 0.000 0.479 147 L N 0.195 121.419 121.223 0.001 0.000 2.056 147 L HA -0.052 4.307 4.340 0.033 0.000 0.207 147 L C 2.212 179.084 176.870 0.003 0.000 1.078 147 L CA 0.697 55.535 54.840 -0.004 0.000 0.749 147 L CB -0.529 41.515 42.059 -0.024 0.000 0.901 147 L HN 0.235 nan 8.230 nan 0.000 0.433 148 L N -0.215 121.012 121.223 0.005 0.000 2.079 148 L HA -0.212 4.147 4.340 0.033 0.000 0.210 148 L C 2.071 178.954 176.870 0.021 0.000 1.081 148 L CA 1.746 56.594 54.840 0.012 0.000 0.752 148 L CB -1.516 40.551 42.059 0.013 0.000 0.896 148 L HN 0.320 nan 8.230 nan 0.000 0.433 149 N N -0.666 118.049 118.700 0.025 0.000 2.188 149 N HA -0.116 4.644 4.740 0.033 0.000 0.184 149 N C 1.841 177.382 175.510 0.053 0.000 1.018 149 N CA 0.518 53.590 53.050 0.036 0.000 0.858 149 N CB -0.095 38.410 38.487 0.031 0.000 0.989 149 N HN 0.279 nan 8.380 nan 0.000 0.426 150 L N 0.369 121.624 121.223 0.054 0.000 2.291 150 L HA -0.002 4.358 4.340 0.033 0.000 0.214 150 L C 2.190 179.084 176.870 0.039 0.000 1.120 150 L CA 0.296 55.177 54.840 0.068 0.000 0.799 150 L CB -0.270 41.828 42.059 0.065 0.000 0.925 150 L HN 0.217 nan 8.230 nan 0.000 0.446 151 A N -0.941 121.897 122.820 0.029 0.000 2.169 151 A HA -0.044 4.296 4.320 0.033 0.000 0.212 151 A C 2.054 179.655 177.584 0.027 0.000 1.153 151 A CA 0.682 52.733 52.037 0.024 0.000 0.756 151 A CB -0.056 18.956 19.000 0.021 0.000 0.813 151 A HN 0.109 nan 8.150 nan 0.000 0.471 152 K N 0.167 120.586 120.400 0.032 0.000 2.379 152 K HA 0.104 4.444 4.320 0.033 0.000 0.194 152 K C 0.261 176.879 176.600 0.031 0.000 1.031 152 K CA 0.176 56.482 56.287 0.032 0.000 1.037 152 K CB 0.057 32.578 32.500 0.035 0.000 0.824 152 K HN 0.454 nan 8.250 nan 0.000 0.516 153 Q N 0.993 120.812 119.800 0.033 0.000 2.421 153 Q HA 0.041 4.401 4.340 0.033 0.000 0.255 153 Q C -1.452 174.549 176.000 0.001 0.000 1.013 153 Q CA -1.201 54.614 55.803 0.020 0.000 0.895 153 Q CB 0.252 28.996 28.738 0.010 0.000 1.271 153 Q HN 0.004 nan 8.270 nan 0.000 0.460 154 P HA -0.170 nan 4.420 nan 0.000 0.216 154 P C 0.277 177.564 177.300 -0.021 0.000 1.153 154 P CA 1.448 64.540 63.100 -0.013 0.000 0.844 154 P CB 0.077 31.766 31.700 -0.019 0.000 0.787 155 D N -0.197 120.177 120.400 -0.042 0.000 2.346 155 D HA 0.166 4.826 4.640 0.033 0.000 0.248 155 D C 0.198 176.478 176.300 -0.033 0.000 1.173 155 D CA -0.379 53.594 54.000 -0.045 0.000 0.878 155 D CB -0.545 40.210 40.800 -0.075 0.000 0.919 155 D HN 0.076 nan 8.370 nan 0.000 0.513 156 A N 0.675 123.485 122.820 -0.017 0.000 2.269 156 A HA 0.522 4.862 4.320 0.033 0.000 0.302 156 A C 0.314 177.905 177.584 0.011 0.000 1.266 156 A CA -0.669 51.367 52.037 -0.002 0.000 0.894 156 A CB 0.248 19.252 19.000 0.007 0.000 1.147 156 A HN 0.310 nan 8.150 nan 0.000 0.537 157 M N 0.843 120.454 119.600 0.019 0.000 1.960 157 M HA 0.342 4.842 4.480 0.033 0.000 0.229 157 M C 0.907 177.241 176.300 0.056 0.000 1.234 157 M CA 0.168 55.489 55.300 0.035 0.000 0.952 157 M CB 0.429 33.053 32.600 0.041 0.000 1.294 157 M HN 0.651 nan 8.290 nan 0.000 0.514 158 T N -1.607 112.992 114.554 0.075 0.000 2.932 158 T HA 0.524 4.894 4.350 0.033 0.000 0.289 158 T C -1.846 172.960 174.700 0.175 0.000 1.039 158 T CA -0.407 61.752 62.100 0.099 0.000 1.024 158 T CB 0.763 69.669 68.868 0.063 0.000 1.090 158 T HN 0.631 nan 8.240 nan 0.000 0.496 159 H N 2.208 121.303 119.070 0.041 0.000 3.086 159 H HA 0.397 4.973 4.556 0.033 0.000 0.353 159 H C -2.059 173.296 175.328 0.044 0.000 1.134 159 H CA -1.278 54.801 56.048 0.050 0.000 1.248 159 H CB 2.300 32.106 29.762 0.074 0.000 1.878 159 H HN 0.310 nan 8.280 nan 0.000 0.527 160 P HA -0.121 nan 4.420 nan 0.000 0.218 160 P C 0.217 177.516 177.300 -0.001 0.000 1.148 160 P CA 1.289 64.331 63.100 -0.096 0.000 0.822 160 P CB 0.509 32.111 31.700 -0.163 0.000 0.784 161 D N -0.749 119.706 120.400 0.093 0.000 2.350 161 D HA 0.112 4.772 4.640 0.033 0.000 0.216 161 D C 1.552 177.992 176.300 0.233 0.000 0.968 161 D CA 1.580 55.688 54.000 0.181 0.000 0.894 161 D CB -0.069 40.949 40.800 0.362 0.000 0.909 161 D HN 0.324 nan 8.370 nan 0.000 0.520 162 G N -1.093 107.844 108.800 0.228 0.000 2.374 162 G HA2 0.127 4.107 3.960 0.033 0.000 0.067 162 G HA3 0.127 4.107 3.960 0.033 0.000 0.067 162 G C -1.204 173.791 174.900 0.158 0.000 1.023 162 G CA -0.479 44.724 45.100 0.170 0.000 1.131 162 G HN 0.019 nan 8.290 nan 0.000 0.436 163 M N 0.739 120.412 119.600 0.121 0.000 2.724 163 M HA 0.781 5.281 4.480 0.033 0.000 0.310 163 M C -0.655 175.679 176.300 0.058 0.000 1.217 163 M CA -0.667 54.687 55.300 0.090 0.000 0.894 163 M CB 2.140 34.773 32.600 0.054 0.000 1.719 163 M HN 0.611 nan 8.290 nan 0.000 0.479 164 Q N 3.244 123.071 119.800 0.045 0.000 2.304 164 Q HA 0.722 5.082 4.340 0.033 0.000 0.270 164 Q C -1.742 174.259 176.000 0.003 0.000 1.035 164 Q CA -0.636 55.167 55.803 -0.001 0.000 0.781 164 Q CB 1.636 30.380 28.738 0.011 0.000 1.261 164 Q HN 0.823 nan 8.270 nan 0.000 0.444 165 I N -0.293 120.271 120.570 -0.010 0.000 2.957 165 I HA 0.687 4.877 4.170 0.033 0.000 0.310 165 I C -1.458 174.656 176.117 -0.006 0.000 1.063 165 I CA -1.078 60.218 61.300 -0.007 0.000 1.033 165 I CB 2.298 40.295 38.000 -0.005 0.000 1.230 165 I HN 0.509 nan 8.210 nan 0.000 0.447 166 K N 5.249 125.641 120.400 -0.014 0.000 2.535 166 K HA 0.738 5.078 4.320 0.033 0.000 0.253 166 K C -1.808 174.783 176.600 -0.015 0.000 0.953 166 K CA -0.553 55.725 56.287 -0.015 0.000 0.863 166 K CB 1.715 34.200 32.500 -0.025 0.000 1.111 166 K HN 0.860 nan 8.250 nan 0.000 0.431 167 I N 2.270 122.839 120.570 -0.002 0.000 2.842 167 I HA 0.235 4.424 4.170 0.033 0.000 0.296 167 I C -1.059 175.065 176.117 0.011 0.000 1.538 167 I CA -0.464 60.842 61.300 0.009 0.000 0.994 167 I CB 2.400 40.419 38.000 0.032 0.000 1.372 167 I HN 0.791 nan 8.210 nan 0.000 0.478 168 T N 1.932 116.494 114.554 0.013 0.000 2.918 168 T HA 0.445 4.815 4.350 0.033 0.000 0.283 168 T C 0.950 175.655 174.700 0.009 0.000 1.001 168 T CA -0.548 61.556 62.100 0.008 0.000 1.041 168 T CB 1.690 70.560 68.868 0.004 0.000 1.028 168 T HN 0.706 nan 8.240 nan 0.000 0.511 169 R N 0.055 120.557 120.500 0.003 0.000 2.120 169 R HA -0.126 4.234 4.340 0.033 0.000 0.234 169 R C 2.559 178.858 176.300 -0.001 0.000 1.123 169 R CA 1.303 57.403 56.100 -0.001 0.000 0.975 169 R CB -0.319 29.979 30.300 -0.003 0.000 0.866 169 R HN 0.663 nan 8.270 nan 0.000 0.446 170 Q N 0.899 120.698 119.800 -0.001 0.000 2.030 170 Q HA -0.177 4.183 4.340 0.033 0.000 0.204 170 Q C 1.709 177.708 176.000 -0.002 0.000 0.986 170 Q CA 1.712 57.512 55.803 -0.004 0.000 0.843 170 Q CB -0.042 28.693 28.738 -0.006 0.000 0.904 170 Q HN 0.246 nan 8.270 nan 0.000 0.420 171 E N -0.476 119.730 120.200 0.009 0.000 2.150 171 E HA -0.123 4.247 4.350 0.033 0.000 0.193 171 E C 2.005 178.616 176.600 0.017 0.000 0.985 171 E CA 0.889 57.303 56.400 0.022 0.000 0.814 171 E CB -0.071 29.661 29.700 0.053 0.000 0.752 171 E HN 0.455 nan 8.360 nan 0.000 0.466 172 I N 0.307 120.885 120.570 0.013 0.000 2.315 172 I HA -0.170 4.019 4.170 0.033 0.000 0.248 172 I C 2.448 178.559 176.117 -0.011 0.000 1.117 172 I CA 1.043 62.346 61.300 0.005 0.000 1.404 172 I CB -0.307 37.695 38.000 0.003 0.000 1.071 172 I HN 0.113 nan 8.210 nan 0.000 0.419 173 G N -0.230 108.563 108.800 -0.011 0.000 2.432 173 G HA2 -0.226 3.753 3.960 0.033 0.000 0.219 173 G HA3 -0.226 3.753 3.960 0.033 0.000 0.219 173 G C 1.519 176.404 174.900 -0.024 0.000 1.135 173 G CA 0.249 45.339 45.100 -0.017 0.000 0.767 173 G HN 0.408 nan 8.290 nan 0.000 0.550 174 Q N -0.524 119.260 119.800 -0.026 0.000 2.436 174 Q HA 0.153 4.513 4.340 0.033 0.000 0.209 174 Q C 2.266 178.234 176.000 -0.053 0.000 0.965 174 Q CA 0.332 56.113 55.803 -0.037 0.000 0.910 174 Q CB 0.045 28.762 28.738 -0.036 0.000 0.980 174 Q HN 0.557 nan 8.270 nan 0.000 0.491 175 I N -0.515 120.022 120.570 -0.056 0.000 2.556 175 I HA -0.123 4.067 4.170 0.033 0.000 0.251 175 I C 2.091 178.173 176.117 -0.059 0.000 1.105 175 I CA 0.541 61.793 61.300 -0.080 0.000 1.436 175 I CB 0.108 38.055 38.000 -0.089 0.000 1.139 175 I HN 0.051 nan 8.210 nan 0.000 0.438 176 V N -1.273 118.618 119.914 -0.040 0.000 3.052 176 V HA 0.396 4.536 4.120 0.033 0.000 0.254 176 V C 1.222 177.299 176.094 -0.029 0.000 1.100 176 V CA 0.496 62.777 62.300 -0.030 0.000 1.112 176 V CB -0.685 31.125 31.823 -0.020 0.000 0.738 176 V HN 0.537 nan 8.190 nan 0.000 0.469 177 G N 0.647 109.430 108.800 -0.029 0.000 2.452 177 G HA2 -0.167 3.813 3.960 0.033 0.000 0.275 177 G HA3 -0.167 3.813 3.960 0.033 0.000 0.275 177 G C -0.090 174.798 174.900 -0.021 0.000 1.131 177 G CA 0.379 45.463 45.100 -0.026 0.000 1.031 177 G HN 1.725 nan 8.290 nan 0.000 0.511 178 C N -2.137 117.152 119.300 -0.019 0.000 3.295 178 C HA 0.948 5.428 4.460 0.033 0.000 0.370 178 C C 0.839 175.820 174.990 -0.015 0.000 1.974 178 C CA -0.186 58.822 59.018 -0.015 0.000 1.282 178 C CB 1.397 29.129 27.740 -0.013 0.000 2.380 178 C HN 0.839 nan 8.230 nan 0.000 0.443 179 S N 0.013 115.706 115.700 -0.013 0.000 2.672 179 S HA 0.419 4.909 4.470 0.033 0.000 0.276 179 S C 1.376 175.969 174.600 -0.011 0.000 1.207 179 S CA -0.413 57.780 58.200 -0.012 0.000 1.002 179 S CB 1.117 64.311 63.200 -0.011 0.000 0.998 179 S HN 0.889 nan 8.310 nan 0.000 0.542 180 R N 0.984 121.478 120.500 -0.011 0.000 2.148 180 R HA -0.046 4.314 4.340 0.033 0.000 0.227 180 R C 1.043 177.338 176.300 -0.008 0.000 1.103 180 R CA 1.451 57.546 56.100 -0.010 0.000 0.983 180 R CB -0.288 30.006 30.300 -0.010 0.000 0.874 180 R HN 0.470 nan 8.270 nan 0.000 0.451 181 E N 0.988 121.183 120.200 -0.008 0.000 2.015 181 E HA -0.095 4.275 4.350 0.033 0.000 0.191 181 E C 2.044 178.640 176.600 -0.007 0.000 0.991 181 E CA 2.269 58.665 56.400 -0.007 0.000 0.802 181 E CB -0.376 29.320 29.700 -0.007 0.000 0.759 181 E HN 0.297 nan 8.360 nan 0.000 0.447 182 T N 0.500 115.049 114.554 -0.008 0.000 2.699 182 T HA -0.186 4.184 4.350 0.033 0.000 0.268 182 T C 1.994 176.689 174.700 -0.009 0.000 1.036 182 T CA 1.440 63.536 62.100 -0.008 0.000 1.147 182 T CB -0.444 68.420 68.868 -0.008 0.000 0.862 182 T HN -0.048 nan 8.240 nan 0.000 0.446 183 V N 1.304 121.213 119.914 -0.009 0.000 2.295 183 V HA -0.125 4.015 4.120 0.033 0.000 0.246 183 V C 2.871 178.959 176.094 -0.011 0.000 1.049 183 V CA 2.025 64.319 62.300 -0.010 0.000 1.024 183 V CB -1.377 30.440 31.823 -0.010 0.000 0.648 183 V HN 0.617 nan 8.190 nan 0.000 0.447 184 G N -0.243 108.551 108.800 -0.009 0.000 2.418 184 G HA2 -0.228 3.752 3.960 0.033 0.000 0.217 184 G HA3 -0.228 3.752 3.960 0.033 0.000 0.217 184 G C 1.719 176.614 174.900 -0.009 0.000 1.158 184 G CA 0.707 45.803 45.100 -0.008 0.000 0.771 184 G HN 0.442 nan 8.290 nan 0.000 0.545 185 R N -0.063 120.432 120.500 -0.008 0.000 2.080 185 R HA 0.013 4.373 4.340 0.033 0.000 0.236 185 R C 2.590 178.885 176.300 -0.009 0.000 1.137 185 R CA 1.358 57.453 56.100 -0.007 0.000 0.943 185 R CB -0.504 29.793 30.300 -0.006 0.000 0.846 185 R HN 0.369 nan 8.270 nan 0.000 0.431 186 I N 0.675 121.238 120.570 -0.011 0.000 2.315 186 I HA -0.258 3.932 4.170 0.033 0.000 0.248 186 I C 2.091 178.196 176.117 -0.020 0.000 1.117 186 I CA 0.784 62.077 61.300 -0.013 0.000 1.404 186 I CB -0.197 37.796 38.000 -0.012 0.000 1.071 186 I HN 0.073 nan 8.210 nan 0.000 0.419 187 L N 0.935 122.145 121.223 -0.022 0.000 1.990 187 L HA -0.269 4.091 4.340 0.033 0.000 0.213 187 L C 2.502 179.351 176.870 -0.036 0.000 1.072 187 L CA 1.908 56.728 54.840 -0.033 0.000 0.755 187 L CB -0.848 41.194 42.059 -0.029 0.000 0.889 187 L HN 0.129 nan 8.230 nan 0.000 0.432 188 K N -0.518 119.868 120.400 -0.024 0.000 1.991 188 K HA -0.193 4.147 4.320 0.033 0.000 0.212 188 K C 2.104 178.693 176.600 -0.019 0.000 1.049 188 K CA 1.835 58.110 56.287 -0.020 0.000 0.932 188 K CB -0.430 32.064 32.500 -0.010 0.000 0.717 188 K HN 0.148 nan 8.250 nan 0.000 0.441 189 M N 0.078 119.669 119.600 -0.014 0.000 2.192 189 M HA -0.243 4.257 4.480 0.033 0.000 0.256 189 M C 1.819 178.111 176.300 -0.014 0.000 1.076 189 M CA 1.581 56.875 55.300 -0.010 0.000 1.075 189 M CB -0.305 32.290 32.600 -0.009 0.000 1.368 189 M HN 0.188 nan 8.290 nan 0.000 0.406 190 L N -1.460 119.747 121.223 -0.027 0.000 2.162 190 L HA -0.118 4.242 4.340 0.033 0.000 0.205 190 L C 2.245 179.089 176.870 -0.043 0.000 1.086 190 L CA 0.903 55.721 54.840 -0.038 0.000 0.778 190 L CB -0.629 41.394 42.059 -0.060 0.000 0.928 190 L HN 0.285 nan 8.230 nan 0.000 0.446 191 E N 0.452 120.621 120.200 -0.052 0.000 2.153 191 E HA -0.221 4.149 4.350 0.033 0.000 0.194 191 E C 1.049 177.654 176.600 0.008 0.000 0.988 191 E CA 1.082 57.456 56.400 -0.044 0.000 0.811 191 E CB 0.142 29.814 29.700 -0.047 0.000 0.746 191 E HN 0.405 nan 8.360 nan 0.000 0.466 192 D N 0.067 120.470 120.400 0.005 0.000 2.378 192 D HA -0.077 4.582 4.640 0.033 0.000 0.227 192 D C 0.372 176.687 176.300 0.025 0.000 1.012 192 D CA 0.726 54.735 54.000 0.016 0.000 0.905 192 D CB 0.127 40.932 40.800 0.008 0.000 0.895 192 D HN 0.272 nan 8.370 nan 0.000 0.532 193 Q N -0.508 119.312 119.800 0.032 0.000 2.084 193 Q HA 0.173 4.533 4.340 0.033 0.000 0.230 193 Q C -0.638 175.410 176.000 0.080 0.000 0.806 193 Q CA -0.445 55.383 55.803 0.041 0.000 1.083 193 Q CB 0.190 28.943 28.738 0.026 0.000 1.208 193 Q HN -0.067 nan 8.270 nan 0.000 0.462 194 N N 1.079 119.854 118.700 0.125 0.000 2.691 194 N HA -0.213 4.546 4.740 0.033 0.000 0.277 194 N C -0.301 175.438 175.510 0.381 0.000 1.029 194 N CA 0.579 53.805 53.050 0.293 0.000 0.798 194 N CB -0.464 38.135 38.487 0.186 0.000 0.922 194 N HN 0.403 nan 8.380 nan 0.000 0.562 195 L N -0.538 120.780 121.223 0.158 0.000 2.948 195 L HA 0.413 4.773 4.340 0.033 0.000 0.259 195 L C 0.534 177.169 176.870 -0.392 0.000 1.136 195 L CA 0.031 54.900 54.840 0.048 0.000 0.959 195 L CB 0.325 42.383 42.059 -0.001 0.000 1.370 195 L HN 0.425 nan 8.230 nan 0.000 0.552 196 I N -4.995 115.124 120.570 -0.750 0.000 2.918 196 I HA 0.482 4.672 4.170 0.033 0.000 0.301 196 I C -0.866 174.703 176.117 -0.914 0.000 1.312 196 I CA -0.574 60.147 61.300 -0.965 0.000 1.007 196 I CB 2.344 40.094 38.000 -0.417 0.000 1.281 196 I HN -0.269 nan 8.210 nan 0.000 0.440 197 S N 3.616 118.856 115.700 -0.767 0.000 2.577 197 S HA 0.815 5.305 4.470 0.033 0.000 0.294 197 S C -0.249 174.098 174.600 -0.422 0.000 1.161 197 S CA -0.202 57.759 58.200 -0.399 0.000 1.143 197 S CB 0.286 63.375 63.200 -0.185 0.000 0.991 197 S HN 0.971 nan 8.310 nan 0.000 0.475 198 A N 4.039 126.692 122.820 -0.279 0.000 2.310 198 A HA 0.730 5.070 4.320 0.033 0.000 0.299 198 A C -0.181 177.362 177.584 -0.069 0.000 1.147 198 A CA -0.628 51.317 52.037 -0.153 0.000 0.818 198 A CB 0.263 19.219 19.000 -0.074 0.000 1.096 198 A HN 1.113 nan 8.150 nan 0.000 0.495 199 H N 0.721 119.770 119.070 -0.034 0.000 3.022 199 H HA 0.477 5.053 4.556 0.033 0.000 0.307 199 H C 0.361 175.678 175.328 -0.019 0.000 1.490 199 H CA -0.563 55.474 56.048 -0.019 0.000 1.584 199 H CB -0.413 29.343 29.762 -0.009 0.000 2.045 199 H HN 1.912 nan 8.280 nan 0.000 0.672 200 G N 2.439 111.296 108.800 0.095 0.000 2.498 200 G HA2 -0.367 3.613 3.960 0.033 0.000 0.245 200 G HA3 -0.367 3.613 3.960 0.033 0.000 0.245 200 G C 0.326 175.240 174.900 0.022 0.000 1.204 200 G CA 0.048 45.162 45.100 0.024 0.000 0.933 200 G HN 0.625 nan 8.290 nan 0.000 0.574 201 K N 0.985 121.380 120.400 -0.008 0.000 2.569 201 K HA 0.295 4.635 4.320 0.033 0.000 0.193 201 K C 0.058 176.658 176.600 0.000 0.000 1.026 201 K CA 1.085 57.368 56.287 -0.006 0.000 1.093 201 K CB -0.418 32.071 32.500 -0.019 0.000 0.849 201 K HN 0.484 nan 8.250 nan 0.000 0.509 202 T N 0.802 115.373 114.554 0.029 0.000 2.824 202 T HA 0.463 4.833 4.350 0.033 0.000 0.282 202 T C -0.957 173.841 174.700 0.162 0.000 0.993 202 T CA -0.637 61.505 62.100 0.069 0.000 0.967 202 T CB 1.505 70.366 68.868 -0.011 0.000 0.960 202 T HN -0.060 nan 8.240 nan 0.000 0.441 203 I N 2.666 123.268 120.570 0.054 0.000 2.545 203 I HA 0.515 4.705 4.170 0.033 0.000 0.292 203 I C -0.721 175.342 176.117 -0.091 0.000 1.040 203 I CA -0.786 60.495 61.300 -0.032 0.000 1.068 203 I CB 2.268 40.239 38.000 -0.048 0.000 1.251 203 I HN 0.359 nan 8.210 nan 0.000 0.424 204 V N 6.456 126.249 119.914 -0.202 0.000 2.407 204 V HA 0.369 4.509 4.120 0.033 0.000 0.291 204 V C -0.357 175.571 176.094 -0.278 0.000 1.018 204 V CA -0.829 61.334 62.300 -0.228 0.000 0.842 204 V CB 1.689 33.312 31.823 -0.334 0.000 0.996 204 V HN 0.370 nan 8.190 nan 0.000 0.426 205 V N 6.087 125.913 119.914 -0.147 0.000 2.322 205 V HA 0.229 4.369 4.120 0.033 0.000 0.258 205 V C -0.303 175.796 176.094 0.009 0.000 1.074 205 V CA -0.657 61.561 62.300 -0.136 0.000 0.909 205 V CB -0.326 31.463 31.823 -0.057 0.000 1.090 205 V HN 0.693 nan 8.190 nan 0.000 0.486 206 Y N 3.660 123.958 120.300 -0.003 0.000 2.770 206 Y HA 0.446 5.016 4.550 0.033 0.000 0.342 206 Y C 1.043 176.953 175.900 0.016 0.000 1.221 206 Y CA 0.232 58.342 58.100 0.016 0.000 1.560 206 Y CB -0.156 38.310 38.460 0.010 0.000 1.213 206 Y HN 0.663 nan 8.280 nan 0.000 0.525 207 G N 0.000 108.906 108.800 0.177 0.000 5.446 207 G HA2 0.000 3.980 3.960 0.033 0.000 0.244 207 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 207 G CA 0.000 45.162 45.100 0.103 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925