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 2v9o_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPMANL GIVKVDSDGA DATA SEQUENCE GYHILWGLFN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.068 0.000 1.302 2 Q N 2.082 121.894 119.800 0.020 0.000 2.306 2 Q HA 0.409 4.750 4.340 0.002 0.000 0.241 2 Q C -0.572 175.491 176.000 0.105 0.000 0.948 2 Q CA -0.618 55.217 55.803 0.054 0.000 0.886 2 Q CB 0.864 29.636 28.738 0.057 0.000 1.227 2 Q HN 0.723 nan 8.270 nan 0.000 0.457 3 N N 1.733 120.458 118.700 0.042 0.000 2.415 3 N HA -0.042 4.700 4.740 0.002 0.000 0.248 3 N C 0.645 176.085 175.510 -0.115 0.000 1.271 3 N CA -0.046 53.014 53.050 0.017 0.000 0.913 3 N CB 0.620 39.109 38.487 0.003 0.000 1.129 3 N HN 0.857 nan 8.380 nan 0.000 0.444 4 I N 1.568 121.960 120.570 -0.297 0.000 2.614 4 I HA -0.231 3.941 4.170 0.002 0.000 0.258 4 I C 2.118 177.757 176.117 -0.797 0.000 1.189 4 I CA 1.230 61.973 61.300 -0.929 0.000 1.462 4 I CB -0.113 37.271 38.000 -1.027 0.000 1.092 4 I HN 0.716 nan 8.210 nan 0.000 0.442 5 T N -2.262 112.057 114.554 -0.391 0.000 2.962 5 T HA -0.114 4.238 4.350 0.002 0.000 0.270 5 T C 1.642 176.168 174.700 -0.291 0.000 1.088 5 T CA 0.663 62.599 62.100 -0.274 0.000 1.127 5 T CB -0.167 68.672 68.868 -0.047 0.000 0.883 5 T HN 0.307 nan 8.240 nan 0.000 0.493 6 Q N 1.896 121.532 119.800 -0.273 0.000 2.360 6 Q HA 0.223 4.565 4.340 0.002 0.000 0.202 6 Q C 1.176 177.026 176.000 -0.249 0.000 0.915 6 Q CA 0.137 55.824 55.803 -0.194 0.000 0.943 6 Q CB 0.190 28.874 28.738 -0.091 0.000 1.064 6 Q HN 0.807 nan 8.270 nan 0.000 0.511 7 S N 0.241 115.632 115.700 -0.516 0.000 2.584 7 S HA 0.040 4.511 4.470 0.002 0.000 0.270 7 S C 1.259 175.517 174.600 -0.570 0.000 1.346 7 S CA -0.711 57.092 58.200 -0.662 0.000 1.018 7 S CB 0.393 62.620 63.200 -1.623 0.000 0.899 7 S HN 0.537 nan 8.310 nan 0.000 0.542 8 W N 2.477 123.596 121.300 -0.302 0.000 2.342 8 W HA -0.188 4.473 4.660 0.001 0.000 0.297 8 W C 1.357 177.814 176.519 -0.104 0.000 1.213 8 W CA 1.108 58.380 57.345 -0.123 0.000 1.251 8 W CB -1.203 28.274 29.460 0.029 0.000 1.136 8 W HN 0.829 nan 8.180 nan 0.000 0.526 9 F N 0.652 120.052 119.950 -0.917 0.000 2.234 9 F HA 0.054 4.583 4.527 0.004 0.000 0.296 9 F C 2.230 177.759 175.800 -0.450 0.000 1.089 9 F CA 0.917 58.326 58.000 -0.984 0.000 1.343 9 F CB -1.612 36.412 39.000 -1.627 0.000 1.040 9 F HN -0.254 nan 8.300 nan 0.000 0.498 10 V N 0.906 120.384 119.914 -0.726 0.000 2.307 10 V HA -0.228 3.893 4.120 0.002 0.000 0.245 10 V C 2.654 178.611 176.094 -0.228 0.000 1.045 10 V CA 1.867 63.922 62.300 -0.408 0.000 1.024 10 V CB -0.799 30.691 31.823 -0.555 0.000 0.651 10 V HN 0.337 nan 8.190 nan 0.000 0.449 11 Q N 0.401 120.058 119.800 -0.238 0.000 2.112 11 Q HA -0.202 4.139 4.340 0.002 0.000 0.206 11 Q C 2.391 178.376 176.000 -0.025 0.000 0.987 11 Q CA 2.126 57.867 55.803 -0.102 0.000 0.858 11 Q CB -1.037 27.655 28.738 -0.077 0.000 0.905 11 Q HN 0.691 nan 8.270 nan 0.000 0.420 12 G N 0.731 109.553 108.800 0.037 0.000 2.421 12 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 12 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 12 G C 1.458 176.386 174.900 0.047 0.000 1.171 12 G CA 0.892 46.055 45.100 0.106 0.000 0.775 12 G HN 0.182 nan 8.290 nan 0.000 0.543 13 M N 0.271 119.880 119.600 0.014 0.000 2.159 13 M HA 0.075 4.557 4.480 0.002 0.000 0.263 13 M C 2.625 178.890 176.300 -0.058 0.000 1.063 13 M CA 0.891 56.183 55.300 -0.014 0.000 1.110 13 M CB -0.819 31.770 32.600 -0.019 0.000 1.374 13 M HN 0.244 nan 8.290 nan 0.000 0.411 14 I N -0.022 120.515 120.570 -0.054 0.000 2.286 14 I HA -0.308 3.863 4.170 0.002 0.000 0.248 14 I C 2.626 178.714 176.117 -0.049 0.000 1.115 14 I CA 1.206 62.471 61.300 -0.057 0.000 1.392 14 I CB -0.424 37.548 38.000 -0.048 0.000 1.065 14 I HN 0.342 nan 8.210 nan 0.000 0.418 15 K N 1.413 121.787 120.400 -0.042 0.000 2.062 15 K HA -0.127 4.194 4.320 0.002 0.000 0.205 15 K C 2.203 178.751 176.600 -0.087 0.000 1.051 15 K CA 1.381 57.634 56.287 -0.058 0.000 0.941 15 K CB -0.039 32.430 32.500 -0.052 0.000 0.719 15 K HN 0.246 nan 8.250 nan 0.000 0.440 16 A N 0.976 123.763 122.820 -0.056 0.000 1.872 16 A HA -0.120 4.202 4.320 0.002 0.000 0.214 16 A C 2.228 179.864 177.584 0.086 0.000 1.187 16 A CA 2.108 54.142 52.037 -0.004 0.000 0.614 16 A CB -1.192 17.870 19.000 0.104 0.000 0.826 16 A HN 0.625 nan 8.150 nan 0.000 0.442 17 T N -2.571 111.932 114.554 -0.085 0.000 2.684 17 T HA -0.167 4.184 4.350 0.002 0.000 0.267 17 T C 1.822 176.592 174.700 0.117 0.000 1.036 17 T CA 2.176 64.116 62.100 -0.266 0.000 1.148 17 T CB -1.187 67.278 68.868 -0.671 0.000 0.863 17 T HN 0.315 nan 8.240 nan 0.000 0.436 18 T N 1.856 116.455 114.554 0.074 0.000 2.746 18 T HA -0.091 4.260 4.350 0.002 0.000 0.267 18 T C 1.731 176.555 174.700 0.206 0.000 1.039 18 T CA 1.496 63.704 62.100 0.180 0.000 1.142 18 T CB -0.602 68.316 68.868 0.084 0.000 0.866 18 T HN 0.395 nan 8.240 nan 0.000 0.444 19 D N 1.049 121.493 120.400 0.074 0.000 2.178 19 D HA 0.052 4.693 4.640 0.002 0.000 0.202 19 D C 2.240 178.599 176.300 0.097 0.000 0.974 19 D CA 0.976 54.957 54.000 -0.032 0.000 0.841 19 D CB -0.285 40.281 40.800 -0.390 0.000 0.953 19 D HN 0.413 nan 8.370 nan 0.000 0.478 20 A N 0.604 123.629 122.820 0.342 0.000 1.930 20 A HA -0.106 4.216 4.320 0.002 0.000 0.215 20 A C 2.122 179.790 177.584 0.139 0.000 1.176 20 A CA 0.772 52.973 52.037 0.273 0.000 0.632 20 A CB -1.069 18.335 19.000 0.674 0.000 0.819 20 A HN 0.477 nan 8.150 nan 0.000 0.445 21 W N 1.005 122.408 121.300 0.172 0.000 2.355 21 W HA -0.187 4.474 4.660 0.002 0.000 0.309 21 W C 1.361 177.866 176.519 -0.024 0.000 1.206 21 W CA 1.631 59.034 57.345 0.096 0.000 1.284 21 W CB -0.441 29.112 29.460 0.155 0.000 1.145 21 W HN 0.271 nan 8.180 nan 0.000 0.502 22 L N 1.280 122.365 121.223 -0.232 0.000 2.187 22 L HA -0.242 4.099 4.340 0.002 0.000 0.213 22 L C 2.502 179.095 176.870 -0.461 0.000 1.100 22 L CA 1.187 55.784 54.840 -0.405 0.000 0.765 22 L CB -0.748 41.220 42.059 -0.151 0.000 0.904 22 L HN -0.160 nan 8.230 nan 0.000 0.437 23 K N -0.052 120.016 120.400 -0.553 0.000 2.366 23 K HA 0.068 4.390 4.320 0.002 0.000 0.198 23 K C 1.467 177.741 176.600 -0.544 0.000 1.044 23 K CA 0.910 56.742 56.287 -0.758 0.000 0.973 23 K CB 0.023 31.444 32.500 -1.798 0.000 0.767 23 K HN 0.399 nan 8.250 nan 0.000 0.475 24 G N 0.063 108.585 108.800 -0.463 0.000 2.176 24 G HA2 -0.162 3.799 3.960 0.002 0.000 0.232 24 G HA3 -0.162 3.799 3.960 0.002 0.000 0.232 24 G C 0.414 175.340 174.900 0.043 0.000 0.986 24 G CA 0.103 45.059 45.100 -0.241 0.000 0.643 24 G HN 0.185 nan 8.290 nan 0.000 0.522 25 W N 1.083 122.311 121.300 -0.120 0.000 3.047 25 W HA 0.410 5.071 4.660 0.002 0.000 0.250 25 W C 0.448 176.853 176.519 -0.189 0.000 1.314 25 W CA 0.195 57.474 57.345 -0.111 0.000 1.540 25 W CB 0.129 29.520 29.460 -0.116 0.000 1.127 25 W HN 0.243 nan 8.180 nan 0.000 0.679 26 D N 1.039 121.463 120.400 0.040 0.000 3.060 26 D HA -0.034 4.608 4.640 0.002 0.000 0.326 26 D C 0.194 176.522 176.300 0.047 0.000 1.253 26 D CA 0.054 53.952 54.000 -0.170 0.000 0.737 26 D CB 0.793 41.390 40.800 -0.337 0.000 1.260 26 D HN 0.068 nan 8.370 nan 0.000 0.542 27 E N 1.262 121.486 120.200 0.040 0.000 2.442 27 E HA 0.001 4.353 4.350 0.002 0.000 0.262 27 E C 0.809 177.319 176.600 -0.149 0.000 1.004 27 E CA 0.057 56.502 56.400 0.075 0.000 0.928 27 E CB 1.757 31.488 29.700 0.052 0.000 0.937 27 E HN 0.302 nan 8.360 nan 0.000 0.446 28 R N 1.966 122.248 120.500 -0.363 0.000 3.750 28 R HA -0.303 4.038 4.340 0.002 0.000 0.495 28 R C 0.948 176.657 176.300 -0.985 0.000 0.241 28 R CA 2.130 57.675 56.100 -0.925 0.000 1.551 28 R CB -1.358 28.702 30.300 -0.399 0.000 0.956 28 R HN 0.951 nan 8.270 nan 0.000 0.584 29 N N 1.056 119.473 118.700 -0.471 0.000 2.362 29 N HA 0.058 4.800 4.740 0.002 0.000 0.204 29 N C 0.257 175.667 175.510 -0.167 0.000 1.166 29 N CA 0.714 53.709 53.050 -0.090 0.000 0.831 29 N CB 0.270 38.841 38.487 0.139 0.000 1.008 29 N HN 0.553 nan 8.380 nan 0.000 0.472 30 G N -0.175 108.431 108.800 -0.324 0.000 2.380 30 G HA2 0.442 4.403 3.960 0.002 0.000 0.242 30 G HA3 0.442 4.403 3.960 0.002 0.000 0.242 30 G C 0.507 174.873 174.900 -0.889 0.000 1.298 30 G CA 0.380 45.137 45.100 -0.571 0.000 0.878 30 G HN 0.554 nan 8.290 nan 0.000 0.542 31 G N 1.493 109.814 108.800 -0.799 0.000 2.629 31 G HA2 0.301 4.263 3.960 0.002 0.000 0.686 31 G HA3 0.301 4.263 3.960 0.002 0.000 0.686 31 G C -0.725 174.060 174.900 -0.192 0.000 1.232 31 G CA -0.274 44.349 45.100 -0.794 0.000 0.803 31 G HN 1.740 nan 8.290 nan 0.000 0.638 32 N N -1.011 117.785 118.700 0.159 0.000 2.961 32 N HA 0.772 5.514 4.740 0.002 0.000 0.245 32 N C -1.292 174.452 175.510 0.391 0.000 1.404 32 N CA -1.076 52.211 53.050 0.396 0.000 0.880 32 N CB 1.954 40.611 38.487 0.282 0.000 1.461 32 N HN 0.889 nan 8.380 nan 0.000 0.510 33 L N 0.494 121.847 121.223 0.215 0.000 2.493 33 L HA 0.749 5.091 4.340 0.002 0.000 0.265 33 L C -1.371 175.546 176.870 0.079 0.000 0.954 33 L CA -0.385 54.580 54.840 0.209 0.000 0.844 33 L CB 2.117 44.253 42.059 0.128 0.000 1.302 33 L HN 1.021 nan 8.230 nan 0.000 0.405 34 T N 1.642 116.337 114.554 0.236 0.000 2.893 34 T HA 0.651 5.003 4.350 0.002 0.000 0.293 34 T C -1.123 173.859 174.700 0.469 0.000 1.027 34 T CA -0.699 61.568 62.100 0.279 0.000 0.988 34 T CB 2.187 71.218 68.868 0.272 0.000 1.043 34 T HN 0.383 nan 8.240 nan 0.000 0.461 35 L N 2.016 123.466 121.223 0.377 0.000 2.372 35 L HA 0.633 4.975 4.340 0.002 0.000 0.274 35 L C 0.046 177.019 176.870 0.172 0.000 0.988 35 L CA -0.861 54.168 54.840 0.315 0.000 0.833 35 L CB 1.705 43.888 42.059 0.207 0.000 1.236 35 L HN 0.891 nan 8.230 nan 0.000 0.410 36 R N 4.451 124.961 120.500 0.016 0.000 2.489 36 R HA 0.480 4.821 4.340 0.002 0.000 0.287 36 R C -1.159 174.945 176.300 -0.326 0.000 1.053 36 R CA 0.084 55.837 56.100 -0.578 0.000 1.036 36 R CB 0.304 30.318 30.300 -0.477 0.000 0.966 36 R HN 0.822 nan 8.270 nan 0.000 0.432 37 L N 2.494 123.450 121.223 -0.446 0.000 2.298 37 L HA 0.447 4.788 4.340 0.002 0.000 0.268 37 L C -0.248 176.493 176.870 -0.216 0.000 1.010 37 L CA -1.213 53.466 54.840 -0.268 0.000 0.812 37 L CB 1.752 43.561 42.059 -0.416 0.000 1.331 37 L HN 0.646 nan 8.230 nan 0.000 0.450 38 D N -0.603 119.736 120.400 -0.101 0.000 2.332 38 D HA 0.111 4.752 4.640 0.002 0.000 0.252 38 D C 0.320 176.582 176.300 -0.062 0.000 1.050 38 D CA -0.394 53.567 54.000 -0.065 0.000 0.970 38 D CB 1.168 41.971 40.800 0.005 0.000 1.141 38 D HN 0.381 nan 8.370 nan 0.000 0.485 39 D N 0.494 120.874 120.400 -0.032 0.000 2.123 39 D HA -0.146 4.496 4.640 0.002 0.000 0.196 39 D C 1.716 178.034 176.300 0.030 0.000 0.992 39 D CA 1.194 55.195 54.000 0.001 0.000 0.833 39 D CB -0.098 40.708 40.800 0.009 0.000 0.954 39 D HN 0.423 nan 8.370 nan 0.000 0.455 40 A N 1.115 123.957 122.820 0.037 0.000 2.019 40 A HA -0.190 4.131 4.320 0.002 0.000 0.219 40 A C 1.775 179.428 177.584 0.115 0.000 1.164 40 A CA 1.534 53.610 52.037 0.065 0.000 0.644 40 A CB -0.241 18.797 19.000 0.062 0.000 0.805 40 A HN 0.081 nan 8.150 nan 0.000 0.449 41 D N 0.216 120.680 120.400 0.106 0.000 2.097 41 D HA -0.129 4.513 4.640 0.002 0.000 0.197 41 D C 1.915 178.315 176.300 0.167 0.000 0.984 41 D CA 1.887 55.974 54.000 0.145 0.000 0.826 41 D CB -0.315 40.411 40.800 -0.122 0.000 0.973 41 D HN 0.751 nan 8.370 nan 0.000 0.460 42 I N -2.016 118.593 120.570 0.064 0.000 3.228 42 I HA 0.236 4.408 4.170 0.002 0.000 0.279 42 I C 2.236 178.537 176.117 0.307 0.000 1.221 42 I CA 0.217 61.661 61.300 0.241 0.000 1.458 42 I CB -0.039 38.067 38.000 0.176 0.000 1.105 42 I HN -0.214 nan 8.210 nan 0.000 0.445 43 A N 2.466 125.391 122.820 0.176 0.000 1.902 43 A HA 0.010 4.332 4.320 0.002 0.000 0.217 43 A C 0.210 177.838 177.584 0.074 0.000 1.181 43 A CA 1.526 53.639 52.037 0.126 0.000 0.623 43 A CB -1.972 17.074 19.000 0.077 0.000 0.818 43 A HN 0.374 nan 8.150 nan 0.000 0.443 44 P HA -0.139 nan 4.420 nan 0.000 0.223 44 P C 0.157 177.136 177.300 -0.535 0.000 1.144 44 P CA 1.052 63.972 63.100 -0.299 0.000 0.783 44 P CB -0.191 31.228 31.700 -0.468 0.000 0.771 45 Y N -2.222 117.987 120.300 -0.152 0.000 2.485 45 Y HA 0.048 4.599 4.550 0.002 0.000 0.260 45 Y C 2.443 177.873 175.900 -0.783 0.000 1.173 45 Y CA -0.296 57.597 58.100 -0.346 0.000 1.252 45 Y CB -1.102 37.233 38.460 -0.209 0.000 1.123 45 Y HN 0.245 nan 8.280 nan 0.000 0.524 46 H N -1.113 117.609 119.070 -0.581 0.000 2.489 46 H HA -0.139 4.419 4.556 0.004 0.000 0.295 46 H C 0.379 175.419 175.328 -0.480 0.000 1.082 46 H CA 1.517 57.096 56.048 -0.781 0.000 1.295 46 H CB 0.000 29.602 29.762 -0.267 0.000 1.380 46 H HN 0.297 nan 8.280 nan 0.000 0.548 47 D N 1.372 121.332 120.400 -0.735 0.000 2.347 47 D HA -0.080 4.561 4.640 0.002 0.000 0.215 47 D C 0.806 177.037 176.300 -0.115 0.000 0.976 47 D CA 0.577 54.378 54.000 -0.332 0.000 0.884 47 D CB -0.152 40.448 40.800 -0.334 0.000 0.915 47 D HN 0.654 nan 8.370 nan 0.000 0.526 48 N N 0.063 118.699 118.700 -0.107 0.000 2.313 48 N HA -0.031 4.711 4.740 0.002 0.000 0.207 48 N C -0.052 175.743 175.510 0.474 0.000 1.141 48 N CA -0.101 53.041 53.050 0.153 0.000 0.830 48 N CB -0.325 38.272 38.487 0.182 0.000 1.008 48 N HN -0.089 nan 8.380 nan 0.000 0.481 49 F N 1.057 121.170 119.950 0.272 0.000 2.378 49 F HA 0.238 4.765 4.527 0.001 0.000 0.319 49 F C 1.596 177.575 175.800 0.298 0.000 1.155 49 F CA -1.664 56.542 58.000 0.343 0.000 1.157 49 F CB 0.007 39.184 39.000 0.294 0.000 1.252 49 F HN 0.060 nan 8.300 nan 0.000 0.550 50 H N 1.478 120.774 119.070 0.377 0.000 3.038 50 H HA -0.083 4.475 4.556 0.002 0.000 0.338 50 H C 0.977 176.408 175.328 0.173 0.000 1.041 50 H CA 0.463 56.633 56.048 0.204 0.000 1.394 50 H CB 0.855 30.691 29.762 0.125 0.000 1.357 50 H HN 0.587 nan 8.280 nan 0.000 0.600 51 Q N 1.200 121.007 119.800 0.011 0.000 2.105 51 Q HA -0.261 4.081 4.340 0.002 0.000 0.217 51 Q C 0.560 176.620 176.000 0.100 0.000 1.029 51 Q CA 2.034 57.850 55.803 0.023 0.000 0.899 51 Q CB -0.009 28.685 28.738 -0.073 0.000 1.000 51 Q HN 0.589 nan 8.270 nan 0.000 0.414 52 Q N -0.382 119.507 119.800 0.149 0.000 2.313 52 Q HA 0.300 4.641 4.340 0.002 0.000 0.260 52 Q C -2.966 173.172 176.000 0.230 0.000 0.972 52 Q CA -2.010 53.890 55.803 0.162 0.000 0.886 52 Q CB 1.894 30.699 28.738 0.111 0.000 1.373 52 Q HN -0.092 nan 8.270 nan 0.000 0.416 53 P HA 0.239 nan 4.420 nan 0.000 0.271 53 P C -1.004 176.465 177.300 0.280 0.000 1.220 53 P CA -0.065 63.165 63.100 0.216 0.000 0.768 53 P CB 0.454 32.246 31.700 0.154 0.000 0.848 54 R N 2.278 122.904 120.500 0.210 0.000 2.357 54 R HA 0.338 4.680 4.340 0.002 0.000 0.296 54 R C -0.443 175.945 176.300 0.147 0.000 1.052 54 R CA -0.366 55.836 56.100 0.171 0.000 0.988 54 R CB 0.285 30.637 30.300 0.087 0.000 1.025 54 R HN 0.469 nan 8.270 nan 0.000 0.469 55 Y N 3.154 123.414 120.300 -0.066 0.000 2.320 55 Y HA 0.462 5.014 4.550 0.002 0.000 0.334 55 Y C -0.647 175.061 175.900 -0.320 0.000 1.055 55 Y CA -0.692 57.212 58.100 -0.326 0.000 1.143 55 Y CB 0.756 38.992 38.460 -0.373 0.000 1.193 55 Y HN 0.455 nan 8.280 nan 0.000 0.477 56 I N 8.881 128.818 120.570 -1.056 0.000 2.436 56 I HA 0.390 4.562 4.170 0.002 0.000 0.289 56 I C -2.369 173.050 176.117 -1.164 0.000 1.010 56 I CA -2.406 58.365 61.300 -0.881 0.000 1.098 56 I CB 1.960 39.533 38.000 -0.710 0.000 1.266 56 I HN 0.526 nan 8.210 nan 0.000 0.434 57 P HA 0.146 nan 4.420 nan 0.000 0.272 57 P C -0.741 176.388 177.300 -0.284 0.000 1.230 57 P CA -0.488 62.390 63.100 -0.371 0.000 0.788 57 P CB 0.544 32.200 31.700 -0.073 0.000 0.949 58 L N 1.209 122.356 121.223 -0.126 0.000 2.418 58 L HA 0.113 4.455 4.340 0.002 0.000 0.265 58 L C 1.669 178.544 176.870 0.009 0.000 1.143 58 L CA 0.618 55.463 54.840 0.008 0.000 0.809 58 L CB 0.025 42.145 42.059 0.102 0.000 1.124 58 L HN 0.462 nan 8.230 nan 0.000 0.456 59 S N 1.214 116.928 115.700 0.024 0.000 2.419 59 S HA -0.113 4.358 4.470 0.002 0.000 0.235 59 S C 0.304 174.917 174.600 0.022 0.000 1.019 59 S CA 0.743 58.952 58.200 0.014 0.000 0.982 59 S CB -0.417 62.790 63.200 0.011 0.000 0.789 59 S HN 0.702 nan 8.310 nan 0.000 0.490 60 Q N -0.651 119.173 119.800 0.039 0.000 2.438 60 Q HA 0.531 4.872 4.340 0.002 0.000 0.272 60 Q C -3.471 172.562 176.000 0.055 0.000 0.994 60 Q CA -2.316 53.510 55.803 0.039 0.000 0.887 60 Q CB 0.788 29.545 28.738 0.031 0.000 1.432 60 Q HN -0.097 nan 8.270 nan 0.000 0.392 61 P HA -0.081 nan 4.420 nan 0.000 0.263 61 P C -0.872 176.465 177.300 0.061 0.000 1.168 61 P CA 0.732 63.866 63.100 0.055 0.000 0.759 61 P CB 0.294 32.020 31.700 0.043 0.000 0.782 62 M N 4.864 124.505 119.600 0.068 0.000 2.067 62 M HA 0.200 4.682 4.480 0.002 0.000 0.214 62 M C -1.924 174.405 176.300 0.048 0.000 0.891 62 M CA -1.515 53.822 55.300 0.062 0.000 0.697 62 M CB 2.137 34.783 32.600 0.076 0.000 1.616 62 M HN 0.129 nan 8.290 nan 0.000 0.354 63 P HA -0.137 nan 4.420 nan 0.000 0.218 63 P C 1.453 178.772 177.300 0.031 0.000 1.149 63 P CA 0.735 63.857 63.100 0.038 0.000 0.817 63 P CB 0.240 31.959 31.700 0.033 0.000 0.785 64 L N -0.676 120.565 121.223 0.030 0.000 2.127 64 L HA -0.128 4.213 4.340 0.002 0.000 0.211 64 L C 1.741 178.623 176.870 0.019 0.000 1.089 64 L CA 1.850 56.705 54.840 0.026 0.000 0.757 64 L CB -1.230 40.849 42.059 0.034 0.000 0.899 64 L HN -0.054 nan 8.230 nan 0.000 0.434 65 L N -0.206 121.027 121.223 0.016 0.000 2.591 65 L HA 0.233 4.575 4.340 0.002 0.000 0.228 65 L C 1.146 178.025 176.870 0.014 0.000 1.133 65 L CA -0.023 54.816 54.840 -0.002 0.000 0.880 65 L CB -0.865 41.150 42.059 -0.074 0.000 1.033 65 L HN 0.249 nan 8.230 nan 0.000 0.450 66 A N 1.044 123.881 122.820 0.029 0.000 2.584 66 A HA -0.042 4.280 4.320 0.002 0.000 0.239 66 A C 0.999 178.605 177.584 0.038 0.000 1.043 66 A CA 0.307 52.371 52.037 0.046 0.000 0.756 66 A CB -0.156 18.869 19.000 0.042 0.000 0.963 66 A HN 0.682 nan 8.150 nan 0.000 0.511 67 N N -0.092 118.645 118.700 0.061 0.000 2.753 67 N HA -0.140 4.601 4.740 0.002 0.000 0.251 67 N C -0.265 175.254 175.510 0.015 0.000 1.097 67 N CA 1.711 54.792 53.050 0.052 0.000 0.786 67 N CB -1.925 36.583 38.487 0.036 0.000 1.137 67 N HN 0.729 nan 8.380 nan 0.000 0.566 68 T N 2.357 116.911 114.554 0.001 0.000 2.744 68 T HA 0.436 4.788 4.350 0.002 0.000 0.291 68 T C -2.300 172.353 174.700 -0.080 0.000 0.957 68 T CA -1.024 61.010 62.100 -0.111 0.000 1.002 68 T CB 2.489 71.245 68.868 -0.188 0.000 0.919 68 T HN 0.002 nan 8.240 nan 0.000 0.468 69 P HA 0.624 nan 4.420 nan 0.000 0.290 69 P C -1.182 175.919 177.300 -0.332 0.000 1.275 69 P CA -0.677 62.357 63.100 -0.110 0.000 0.841 69 P CB 0.782 32.410 31.700 -0.120 0.000 1.042 70 F N 0.622 120.495 119.950 -0.129 0.000 2.599 70 F HA 0.539 5.067 4.527 0.002 0.000 0.311 70 F C 0.195 175.933 175.800 -0.103 0.000 1.076 70 F CA -0.982 56.947 58.000 -0.117 0.000 0.937 70 F CB 1.867 40.836 39.000 -0.053 0.000 1.282 70 F HN 0.140 nan 8.300 nan 0.000 0.460 71 I N 3.268 123.897 120.570 0.098 0.000 2.460 71 I HA 0.783 4.955 4.170 0.002 0.000 0.298 71 I C -1.327 174.853 176.117 0.106 0.000 0.989 71 I CA -0.813 60.535 61.300 0.081 0.000 1.173 71 I CB 1.272 39.299 38.000 0.045 0.000 1.338 71 I HN 0.474 nan 8.210 nan 0.000 0.456 72 V N 2.429 122.376 119.914 0.054 0.000 3.049 72 V HA 0.637 4.758 4.120 0.002 0.000 0.309 72 V C -0.173 175.906 176.094 -0.025 0.000 1.148 72 V CA -0.404 61.886 62.300 -0.017 0.000 0.990 72 V CB 1.322 33.070 31.823 -0.124 0.000 1.039 72 V HN 0.824 nan 8.190 nan 0.000 0.430 73 T N 0.976 115.503 114.554 -0.044 0.000 2.899 73 T HA 0.671 5.022 4.350 0.002 0.000 0.295 73 T C 0.566 175.261 174.700 -0.007 0.000 1.033 73 T CA 0.218 62.315 62.100 -0.005 0.000 1.084 73 T CB 1.044 69.947 68.868 0.058 0.000 0.979 73 T HN 1.695 nan 8.240 nan 0.000 0.532 74 G N 0.459 109.275 108.800 0.026 0.000 2.448 74 G HA2 0.443 4.405 3.960 0.002 0.000 0.285 74 G HA3 0.443 4.405 3.960 0.002 0.000 0.285 74 G C -0.108 174.825 174.900 0.055 0.000 1.176 74 G CA -0.796 44.316 45.100 0.020 0.000 0.852 74 G HN 0.887 nan 8.290 nan 0.000 0.530 75 S N -0.280 115.445 115.700 0.040 0.000 2.533 75 S HA 0.422 4.893 4.470 0.002 0.000 0.282 75 S C 1.587 176.241 174.600 0.090 0.000 1.304 75 S CA 1.106 59.346 58.200 0.065 0.000 1.063 75 S CB 0.086 63.314 63.200 0.046 0.000 0.881 75 S HN 2.159 nan 8.310 nan 0.000 0.493 76 G N 4.000 112.877 108.800 0.129 0.000 2.199 76 G HA2 -0.187 3.774 3.960 0.002 0.000 0.254 76 G HA3 -0.187 3.774 3.960 0.002 0.000 0.254 76 G C -0.031 175.007 174.900 0.231 0.000 0.982 76 G CA 0.103 45.300 45.100 0.162 0.000 0.632 76 G HN 0.645 nan 8.290 nan 0.000 0.529 77 K N 0.160 120.683 120.400 0.205 0.000 2.144 77 K HA 0.627 4.949 4.320 0.002 0.000 0.270 77 K C -0.197 176.656 176.600 0.423 0.000 1.005 77 K CA -0.758 55.657 56.287 0.212 0.000 0.932 77 K CB 0.494 33.068 32.500 0.123 0.000 1.021 77 K HN 0.029 nan 8.250 nan 0.000 0.462 78 F N 2.154 122.130 119.950 0.044 0.000 2.410 78 F HA 0.189 4.717 4.527 0.002 0.000 0.349 78 F C 1.478 177.354 175.800 0.128 0.000 1.117 78 F CA -1.542 56.482 58.000 0.039 0.000 1.104 78 F CB 0.073 39.012 39.000 -0.101 0.000 1.122 78 F HN 0.378 nan 8.300 nan 0.000 0.483 79 F N 1.500 121.497 119.950 0.078 0.000 2.111 79 F HA -0.254 4.275 4.527 0.002 0.000 0.300 79 F C 2.542 178.296 175.800 -0.077 0.000 1.088 79 F CA 1.469 59.500 58.000 0.051 0.000 1.243 79 F CB -0.532 38.556 39.000 0.148 0.000 0.996 79 F HN 0.488 nan 8.300 nan 0.000 0.483 80 R N 0.548 120.940 120.500 -0.181 0.000 2.127 80 R HA -0.184 4.158 4.340 0.002 0.000 0.238 80 R C 1.448 177.564 176.300 -0.307 0.000 1.134 80 R CA 1.554 57.239 56.100 -0.692 0.000 0.975 80 R CB -0.444 28.980 30.300 -1.460 0.000 0.865 80 R HN 0.259 nan 8.270 nan 0.000 0.447 81 N N -0.200 118.414 118.700 -0.143 0.000 2.373 81 N HA -0.027 4.714 4.740 0.002 0.000 0.181 81 N C 1.618 177.084 175.510 -0.073 0.000 1.082 81 N CA 0.290 53.272 53.050 -0.112 0.000 0.885 81 N CB 0.181 38.598 38.487 -0.116 0.000 0.977 81 N HN -0.020 nan 8.380 nan 0.000 0.462 82 V N 2.302 122.184 119.914 -0.053 0.000 2.332 82 V HA -0.283 3.839 4.120 0.002 0.000 0.248 82 V C 2.473 178.541 176.094 -0.043 0.000 1.055 82 V CA 1.907 64.178 62.300 -0.049 0.000 1.038 82 V CB -0.690 31.086 31.823 -0.079 0.000 0.651 82 V HN 0.515 nan 8.190 nan 0.000 0.450 83 Q N -0.293 119.480 119.800 -0.045 0.000 2.291 83 Q HA -0.130 4.212 4.340 0.002 0.000 0.206 83 Q C 2.042 178.021 176.000 -0.036 0.000 0.976 83 Q CA 1.663 57.446 55.803 -0.034 0.000 0.875 83 Q CB -0.311 28.414 28.738 -0.021 0.000 0.927 83 Q HN 0.564 nan 8.270 nan 0.000 0.450 84 L N -0.154 121.040 121.223 -0.048 0.000 2.202 84 L HA 0.138 4.480 4.340 0.002 0.000 0.205 84 L C 0.524 177.363 176.870 -0.052 0.000 1.083 84 L CA 0.434 55.244 54.840 -0.050 0.000 0.790 84 L CB 0.482 42.503 42.059 -0.064 0.000 0.942 84 L HN 0.155 nan 8.230 nan 0.000 0.452 85 D N -1.000 119.368 120.400 -0.054 0.000 2.586 85 D HA 0.129 4.770 4.640 0.002 0.000 0.254 85 D C -2.009 174.266 176.300 -0.042 0.000 1.248 85 D CA -1.426 52.537 54.000 -0.061 0.000 0.843 85 D CB 1.169 41.920 40.800 -0.082 0.000 1.332 85 D HN -0.151 nan 8.370 nan 0.000 0.523 86 P HA -0.122 nan 4.420 nan 0.000 0.218 86 P C 1.712 179.055 177.300 0.070 0.000 1.149 86 P CA 0.573 63.711 63.100 0.063 0.000 0.817 86 P CB 0.420 32.197 31.700 0.128 0.000 0.785 87 M N -0.742 118.826 119.600 -0.053 0.000 2.319 87 M HA -0.001 4.480 4.480 0.002 0.000 0.265 87 M C 1.925 178.010 176.300 -0.358 0.000 1.068 87 M CA 1.381 56.377 55.300 -0.507 0.000 1.118 87 M CB -0.252 31.977 32.600 -0.618 0.000 1.395 87 M HN -0.119 nan 8.290 nan 0.000 0.435 88 A N 0.309 123.022 122.820 -0.178 0.000 1.968 88 A HA -0.064 4.258 4.320 0.002 0.000 0.217 88 A C 1.652 179.214 177.584 -0.037 0.000 1.169 88 A CA 1.371 53.370 52.037 -0.062 0.000 0.638 88 A CB -0.380 18.596 19.000 -0.039 0.000 0.812 88 A HN 0.590 nan 8.150 nan 0.000 0.446 89 N N -1.128 117.549 118.700 -0.039 0.000 2.294 89 N HA 0.259 5.001 4.740 0.002 0.000 0.186 89 N C -0.017 175.501 175.510 0.013 0.000 1.107 89 N CA 0.201 53.247 53.050 -0.006 0.000 0.884 89 N CB 0.592 39.074 38.487 -0.008 0.000 1.030 89 N HN 0.344 nan 8.380 nan 0.000 0.482 90 L N -0.381 120.860 121.223 0.030 0.000 2.303 90 L HA 0.731 5.073 4.340 0.002 0.000 0.266 90 L C 0.295 177.225 176.870 0.101 0.000 1.011 90 L CA -1.007 53.889 54.840 0.093 0.000 0.818 90 L CB 2.124 44.305 42.059 0.203 0.000 1.326 90 L HN -0.116 nan 8.230 nan 0.000 0.435 91 G N 0.702 109.582 108.800 0.133 0.000 2.667 91 G HA2 0.673 4.634 3.960 0.002 0.000 0.298 91 G HA3 0.673 4.634 3.960 0.002 0.000 0.298 91 G C -1.476 173.539 174.900 0.192 0.000 1.377 91 G CA -0.463 44.720 45.100 0.137 0.000 0.964 91 G HN 0.363 nan 8.290 nan 0.000 0.493 92 I N 1.693 122.413 120.570 0.250 0.000 2.304 92 I HA 0.411 4.583 4.170 0.002 0.000 0.291 92 I C 0.417 176.542 176.117 0.013 0.000 1.018 92 I CA -0.774 60.585 61.300 0.098 0.000 1.260 92 I CB 1.584 39.605 38.000 0.035 0.000 1.390 92 I HN 0.382 nan 8.210 nan 0.000 0.475 93 V N 3.469 123.401 119.914 0.030 0.000 2.919 93 V HA 0.673 4.794 4.120 0.002 0.000 0.316 93 V C -0.643 175.530 176.094 0.131 0.000 1.077 93 V CA -0.810 61.524 62.300 0.057 0.000 0.977 93 V CB 1.921 33.681 31.823 -0.104 0.000 1.039 93 V HN 0.784 nan 8.190 nan 0.000 0.441 94 K N 2.865 123.387 120.400 0.202 0.000 2.637 94 K HA 0.596 4.918 4.320 0.002 0.000 0.248 94 K C -1.258 175.509 176.600 0.279 0.000 0.971 94 K CA -0.609 55.801 56.287 0.206 0.000 0.858 94 K CB 2.111 34.701 32.500 0.149 0.000 1.170 94 K HN 0.768 nan 8.250 nan 0.000 0.443 95 V N 3.741 123.805 119.914 0.249 0.000 2.788 95 V HA -0.077 4.044 4.120 0.002 0.000 0.307 95 V C 0.706 176.928 176.094 0.213 0.000 1.069 95 V CA 0.029 62.471 62.300 0.237 0.000 1.173 95 V CB 0.363 32.267 31.823 0.135 0.000 0.925 95 V HN 0.933 nan 8.190 nan 0.000 0.492 96 D N 2.922 123.461 120.400 0.231 0.000 2.433 96 D HA 0.095 4.736 4.640 0.002 0.000 0.255 96 D C 1.265 177.658 176.300 0.155 0.000 1.226 96 D CA 0.025 54.169 54.000 0.240 0.000 1.015 96 D CB 0.500 41.490 40.800 0.317 0.000 1.091 96 D HN 0.500 nan 8.370 nan 0.000 0.527 97 S N -1.479 114.299 115.700 0.131 0.000 2.507 97 S HA -0.114 4.358 4.470 0.002 0.000 0.235 97 S C -0.024 174.617 174.600 0.070 0.000 0.988 97 S CA 0.724 58.976 58.200 0.086 0.000 0.944 97 S CB -0.694 62.547 63.200 0.069 0.000 0.762 97 S HN 0.625 nan 8.310 nan 0.000 0.526 98 D N -0.979 119.469 120.400 0.080 0.000 2.952 98 D HA 0.429 5.071 4.640 0.002 0.000 0.373 98 D C 0.763 177.109 176.300 0.076 0.000 1.360 98 D CA -0.271 53.769 54.000 0.066 0.000 0.788 98 D CB -0.263 40.568 40.800 0.052 0.000 1.192 98 D HN 0.185 nan 8.370 nan 0.000 0.462 99 G N -0.051 108.801 108.800 0.088 0.000 2.269 99 G HA2 -0.262 3.699 3.960 0.002 0.000 0.277 99 G HA3 -0.262 3.699 3.960 0.002 0.000 0.277 99 G C 0.999 175.958 174.900 0.099 0.000 1.008 99 G CA 0.428 45.581 45.100 0.089 0.000 0.774 99 G HN 0.858 nan 8.290 nan 0.000 0.511 100 A N -1.268 121.621 122.820 0.116 0.000 2.220 100 A HA 0.698 5.020 4.320 0.002 0.000 0.211 100 A C 1.462 179.096 177.584 0.082 0.000 1.176 100 A CA 1.372 53.475 52.037 0.110 0.000 0.834 100 A CB 0.328 19.399 19.000 0.118 0.000 0.868 100 A HN 2.102 nan 8.150 nan 0.000 0.488 101 G N -1.739 107.090 108.800 0.049 0.000 2.430 101 G HA2 0.500 4.462 3.960 0.002 0.000 0.300 101 G HA3 0.500 4.462 3.960 0.002 0.000 0.300 101 G C -1.320 173.424 174.900 -0.261 0.000 1.330 101 G CA -0.067 44.818 45.100 -0.358 0.000 0.813 101 G HN 0.801 nan 8.290 nan 0.000 0.487 102 Y N -1.825 118.150 120.300 -0.542 0.000 2.597 102 Y HA 0.805 5.356 4.550 0.002 0.000 0.340 102 Y C -0.787 174.910 175.900 -0.339 0.000 1.097 102 Y CA -1.470 56.498 58.100 -0.220 0.000 1.037 102 Y CB 0.998 39.445 38.460 -0.022 0.000 1.305 102 Y HN 0.637 nan 8.280 nan 0.000 0.463 103 H N 1.865 121.066 119.070 0.220 0.000 2.473 103 H HA 0.524 5.081 4.556 0.002 0.000 0.327 103 H C -0.615 174.815 175.328 0.170 0.000 1.105 103 H CA -0.558 55.597 56.048 0.179 0.000 1.280 103 H CB 1.385 31.253 29.762 0.178 0.000 1.450 103 H HN 0.625 nan 8.280 nan 0.000 0.492 104 I N 4.726 125.415 120.570 0.198 0.000 2.322 104 I HA -0.018 4.153 4.170 0.002 0.000 0.292 104 I C 0.632 176.680 176.117 -0.115 0.000 1.060 104 I CA 0.155 61.471 61.300 0.026 0.000 1.309 104 I CB 0.655 38.612 38.000 -0.073 0.000 1.415 104 I HN 0.578 nan 8.210 nan 0.000 0.492 105 L N 5.523 126.661 121.223 -0.141 0.000 2.249 105 L HA 0.154 4.495 4.340 0.002 0.000 0.207 105 L C 0.197 176.923 176.870 -0.240 0.000 1.090 105 L CA 0.471 55.148 54.840 -0.272 0.000 0.802 105 L CB 0.077 41.779 42.059 -0.595 0.000 0.947 105 L HN 0.596 nan 8.230 nan 0.000 0.453 106 W N -0.566 120.508 121.300 -0.377 0.000 3.167 106 W HA 0.504 5.166 4.660 0.002 0.000 0.324 106 W C 0.235 176.723 176.519 -0.051 0.000 1.230 106 W CA 0.261 57.554 57.345 -0.087 0.000 1.184 106 W CB 1.091 30.512 29.460 -0.065 0.000 1.414 106 W HN 0.133 nan 8.180 nan 0.000 0.551 107 G N 2.602 110.960 108.800 -0.737 0.000 2.598 107 G HA2 -0.101 3.860 3.960 0.002 0.000 0.244 107 G HA3 -0.101 3.860 3.960 0.002 0.000 0.244 107 G C -0.312 174.472 174.900 -0.193 0.000 1.302 107 G CA -0.183 44.473 45.100 -0.740 0.000 0.903 107 G HN 1.694 nan 8.290 nan 0.000 0.575 108 L N -1.675 119.475 121.223 -0.121 0.000 3.678 108 L HA -0.104 4.237 4.340 0.002 0.000 0.425 108 L C 0.926 177.848 176.870 0.086 0.000 1.240 108 L CA 0.894 55.724 54.840 -0.016 0.000 0.876 108 L CB -2.399 39.633 42.059 -0.044 0.000 1.766 108 L HN 1.092 nan 8.230 nan 0.000 0.917 109 F N 1.909 121.809 119.950 -0.084 0.000 2.646 109 F HA 0.071 4.599 4.527 0.002 0.000 0.363 109 F C 1.722 177.501 175.800 -0.036 0.000 1.143 109 F CA 1.181 59.149 58.000 -0.053 0.000 1.356 109 F CB 0.210 39.140 39.000 -0.117 0.000 1.055 109 F HN 0.487 nan 8.300 nan 0.000 0.606 110 N N 3.097 121.522 118.700 -0.458 0.000 2.815 110 N HA -0.235 4.507 4.740 0.002 0.000 0.248 110 N C -0.018 175.405 175.510 -0.145 0.000 1.110 110 N CA 1.216 54.071 53.050 -0.326 0.000 0.699 110 N CB -1.303 37.073 38.487 -0.186 0.000 1.040 110 N HN 0.840 nan 8.380 nan 0.000 0.555 111 E N -3.180 116.956 120.200 -0.107 0.000 2.791 111 E HA -0.268 4.084 4.350 0.002 0.000 0.271 111 E C 0.393 176.978 176.600 -0.024 0.000 1.044 111 E CA 0.862 57.233 56.400 -0.048 0.000 0.814 111 E CB -1.420 28.250 29.700 -0.051 0.000 1.400 111 E HN 0.667 nan 8.360 nan 0.000 0.423 112 A N 0.485 123.296 122.820 -0.015 0.000 2.429 112 A HA 0.496 4.817 4.320 0.002 0.000 0.242 112 A C 0.654 178.238 177.584 0.000 0.000 1.088 112 A CA 0.249 52.285 52.037 -0.002 0.000 0.784 112 A CB 0.546 19.549 19.000 0.005 0.000 1.038 112 A HN 0.579 nan 8.150 nan 0.000 0.501 113 V N -2.748 117.169 119.914 0.005 0.000 3.102 113 V HA 0.723 4.844 4.120 0.002 0.000 0.312 113 V C -3.036 173.050 176.094 -0.013 0.000 1.135 113 V CA -2.777 59.529 62.300 0.010 0.000 1.022 113 V CB 1.347 33.183 31.823 0.022 0.000 1.056 113 V HN 0.676 nan 8.190 nan 0.000 0.436 114 P HA 0.060 nan 4.420 nan 0.000 0.267 114 P C 0.329 177.568 177.300 -0.102 0.000 1.195 114 P CA 0.605 63.623 63.100 -0.137 0.000 0.773 114 P CB 0.066 31.589 31.700 -0.296 0.000 0.837 115 T N 1.329 115.817 114.554 -0.110 0.000 2.828 115 T HA -0.087 4.265 4.350 0.002 0.000 0.282 115 T C 1.467 176.156 174.700 -0.018 0.000 1.031 115 T CA 1.010 63.083 62.100 -0.044 0.000 1.136 115 T CB -0.104 68.727 68.868 -0.062 0.000 1.057 115 T HN 0.517 nan 8.240 nan 0.000 0.499 116 S N 3.026 118.759 115.700 0.056 0.000 2.547 116 S HA 0.006 4.478 4.470 0.002 0.000 0.235 116 S C 1.128 175.793 174.600 0.108 0.000 0.980 116 S CA 0.380 58.623 58.200 0.070 0.000 0.941 116 S CB 0.073 63.329 63.200 0.094 0.000 0.763 116 S HN 0.798 nan 8.310 nan 0.000 0.532 117 E N 0.669 120.972 120.200 0.172 0.000 2.419 117 E HA 0.231 4.583 4.350 0.002 0.000 0.190 117 E C 1.227 177.985 176.600 0.263 0.000 1.040 117 E CA -0.198 56.368 56.400 0.276 0.000 0.900 117 E CB -0.069 29.904 29.700 0.455 0.000 1.054 117 E HN 0.403 nan 8.360 nan 0.000 0.462 118 L N 1.870 123.112 121.223 0.033 0.000 2.089 118 L HA -0.169 4.173 4.340 0.002 0.000 0.213 118 L C -0.884 175.920 176.870 -0.111 0.000 1.079 118 L CA 2.090 56.818 54.840 -0.187 0.000 0.758 118 L CB -0.977 40.809 42.059 -0.455 0.000 0.891 118 L HN 0.091 nan 8.230 nan 0.000 0.433 119 P HA -0.202 nan 4.420 nan 0.000 0.214 119 P C 1.591 178.914 177.300 0.038 0.000 1.163 119 P CA 2.116 65.224 63.100 0.014 0.000 0.883 119 P CB -0.240 31.459 31.700 -0.001 0.000 0.788 120 A N -0.301 122.531 122.820 0.020 0.000 1.903 120 A HA -0.300 4.021 4.320 0.002 0.000 0.219 120 A C 2.292 179.832 177.584 -0.072 0.000 1.191 120 A CA 1.889 53.862 52.037 -0.107 0.000 0.638 120 A CB -1.906 16.954 19.000 -0.234 0.000 0.823 120 A HN 0.247 nan 8.150 nan 0.000 0.451 121 H N -1.768 117.370 119.070 0.114 0.000 2.253 121 H HA -0.112 4.445 4.556 0.002 0.000 0.296 121 H C 2.176 177.747 175.328 0.406 0.000 1.074 121 H CA 2.021 58.215 56.048 0.244 0.000 1.263 121 H CB -0.592 29.279 29.762 0.181 0.000 1.363 121 H HN 0.647 nan 8.280 nan 0.000 0.489 122 F N 0.739 120.814 119.950 0.208 0.000 2.146 122 F HA -0.176 4.353 4.527 0.004 0.000 0.298 122 F C 2.750 178.624 175.800 0.124 0.000 1.096 122 F CA 0.122 58.180 58.000 0.097 0.000 1.275 122 F CB -0.127 38.828 39.000 -0.076 0.000 1.008 122 F HN 0.011 nan 8.300 nan 0.000 0.480 123 L N -0.776 120.598 121.223 0.252 0.000 2.042 123 L HA -0.253 4.088 4.340 0.002 0.000 0.210 123 L C 2.448 179.373 176.870 0.091 0.000 1.076 123 L CA 1.140 56.057 54.840 0.127 0.000 0.749 123 L CB -0.711 41.380 42.059 0.054 0.000 0.893 123 L HN 0.031 nan 8.230 nan 0.000 0.432 124 S N -1.809 113.929 115.700 0.062 0.000 2.371 124 S HA -0.137 4.335 4.470 0.002 0.000 0.224 124 S C 1.888 176.503 174.600 0.024 0.000 1.029 124 S CA 0.531 58.726 58.200 -0.009 0.000 0.978 124 S CB -0.364 62.777 63.200 -0.099 0.000 0.833 124 S HN 0.437 nan 8.310 nan 0.000 0.466 125 H N -0.076 119.088 119.070 0.156 0.000 2.357 125 H HA -0.170 4.388 4.556 0.003 0.000 0.296 125 H C 2.612 178.013 175.328 0.122 0.000 1.108 125 H CA 1.533 57.691 56.048 0.185 0.000 1.273 125 H CB -0.726 29.213 29.762 0.295 0.000 1.367 125 H HN 0.438 nan 8.280 nan 0.000 0.498 126 C N 1.315 120.745 119.300 0.218 0.000 2.446 126 C HA -0.072 4.389 4.460 0.002 0.000 0.277 126 C C 2.626 177.667 174.990 0.085 0.000 1.275 126 C CA 0.741 59.838 59.018 0.131 0.000 1.727 126 C CB -0.499 27.301 27.740 0.100 0.000 2.010 126 C HN 0.491 nan 8.230 nan 0.000 0.486 127 E N 0.433 120.671 120.200 0.063 0.000 2.112 127 E HA -0.055 4.296 4.350 0.002 0.000 0.190 127 E C 2.361 178.980 176.600 0.030 0.000 0.979 127 E CA 0.711 57.130 56.400 0.031 0.000 0.814 127 E CB -0.453 29.251 29.700 0.007 0.000 0.762 127 E HN 0.587 nan 8.360 nan 0.000 0.460 128 R N 0.533 121.057 120.500 0.039 0.000 2.148 128 R HA 0.039 4.380 4.340 0.002 0.000 0.227 128 R C 2.421 178.755 176.300 0.058 0.000 1.103 128 R CA 0.436 56.560 56.100 0.039 0.000 0.983 128 R CB -0.581 29.735 30.300 0.026 0.000 0.874 128 R HN 0.272 nan 8.270 nan 0.000 0.451 129 I N 0.915 121.533 120.570 0.079 0.000 2.252 129 I HA -0.251 3.920 4.170 0.002 0.000 0.245 129 I C 2.110 178.255 176.117 0.046 0.000 1.102 129 I CA 1.409 62.752 61.300 0.071 0.000 1.385 129 I CB -0.133 37.916 38.000 0.081 0.000 1.064 129 I HN 0.101 nan 8.210 nan 0.000 0.414 130 K N 0.880 121.304 120.400 0.040 0.000 2.062 130 K HA -0.027 4.295 4.320 0.002 0.000 0.205 130 K C 2.194 178.807 176.600 0.022 0.000 1.051 130 K CA 1.380 57.683 56.287 0.027 0.000 0.941 130 K CB -0.256 32.257 32.500 0.022 0.000 0.719 130 K HN 0.249 nan 8.250 nan 0.000 0.440 131 A N 1.334 124.166 122.820 0.021 0.000 2.067 131 A HA -0.091 4.231 4.320 0.002 0.000 0.219 131 A C 1.871 179.468 177.584 0.021 0.000 1.158 131 A CA 1.738 53.783 52.037 0.014 0.000 0.661 131 A CB -0.438 18.566 19.000 0.006 0.000 0.801 131 A HN 0.440 nan 8.150 nan 0.000 0.452 132 T N -4.958 109.613 114.554 0.029 0.000 3.200 132 T HA 0.214 4.565 4.350 0.002 0.000 0.284 132 T C 0.328 175.047 174.700 0.031 0.000 1.009 132 T CA 0.249 62.369 62.100 0.033 0.000 0.907 132 T CB -0.625 68.269 68.868 0.042 0.000 1.120 132 T HN 0.458 nan 8.240 nan 0.000 0.534 133 N N 1.285 120.001 118.700 0.027 0.000 2.721 133 N HA -0.241 4.501 4.740 0.002 0.000 0.249 133 N C 0.983 176.509 175.510 0.025 0.000 1.072 133 N CA 0.907 53.971 53.050 0.023 0.000 0.710 133 N CB -1.389 37.109 38.487 0.019 0.000 0.993 133 N HN 1.142 nan 8.380 nan 0.000 0.547 134 G N -0.756 108.064 108.800 0.033 0.000 2.141 134 G HA2 -0.319 3.642 3.960 0.002 0.000 0.242 134 G HA3 -0.319 3.642 3.960 0.002 0.000 0.242 134 G C 0.797 175.720 174.900 0.039 0.000 0.982 134 G CA 0.855 45.976 45.100 0.035 0.000 0.662 134 G HN 0.554 nan 8.290 nan 0.000 0.527 135 K N -0.231 120.194 120.400 0.043 0.000 2.137 135 K HA 0.112 4.434 4.320 0.002 0.000 0.202 135 K C 0.616 177.253 176.600 0.062 0.000 1.052 135 K CA 0.682 56.996 56.287 0.044 0.000 0.961 135 K CB 0.063 32.587 32.500 0.040 0.000 0.741 135 K HN 0.364 nan 8.250 nan 0.000 0.452 136 D N 0.176 120.621 120.400 0.074 0.000 2.341 136 D HA 0.120 4.762 4.640 0.002 0.000 0.245 136 D C 0.769 177.153 176.300 0.140 0.000 1.106 136 D CA 0.267 54.326 54.000 0.097 0.000 0.905 136 D CB 1.008 41.858 40.800 0.083 0.000 1.202 136 D HN -0.033 nan 8.370 nan 0.000 0.426 137 R N 0.407 121.013 120.500 0.178 0.000 2.582 137 R HA 0.187 4.529 4.340 0.002 0.000 0.285 137 R C -0.703 175.818 176.300 0.369 0.000 0.940 137 R CA -0.016 56.223 56.100 0.231 0.000 1.072 137 R CB 1.084 31.483 30.300 0.164 0.000 1.527 137 R HN 0.176 nan 8.270 nan 0.000 0.538 138 V N 2.678 122.767 119.914 0.291 0.000 2.656 138 V HA 0.486 4.608 4.120 0.002 0.000 0.307 138 V C -0.540 175.632 176.094 0.130 0.000 1.051 138 V CA -0.742 61.736 62.300 0.297 0.000 0.893 138 V CB 2.809 34.774 31.823 0.235 0.000 0.999 138 V HN -0.009 nan 8.190 nan 0.000 0.426 139 I N 4.810 125.480 120.570 0.167 0.000 2.466 139 I HA 0.547 4.718 4.170 0.002 0.000 0.289 139 I C -0.468 175.763 176.117 0.192 0.000 1.026 139 I CA -0.405 60.936 61.300 0.069 0.000 1.078 139 I CB 1.788 39.745 38.000 -0.071 0.000 1.249 139 I HN 0.675 nan 8.210 nan 0.000 0.429 140 M N 6.597 126.218 119.600 0.035 0.000 2.263 140 M HA 0.414 4.896 4.480 0.002 0.000 0.295 140 M C -1.799 174.324 176.300 -0.295 0.000 1.028 140 M CA -0.493 54.818 55.300 0.019 0.000 0.921 140 M CB 2.086 34.730 32.600 0.073 0.000 1.601 140 M HN 0.659 nan 8.290 nan 0.000 0.440 141 H N 4.055 122.821 119.070 -0.506 0.000 2.547 141 H HA 0.704 5.261 4.556 0.003 0.000 0.342 141 H C -1.975 173.100 175.328 -0.420 0.000 1.048 141 H CA -0.446 55.044 56.048 -0.928 0.000 1.204 141 H CB 1.355 30.136 29.762 -1.634 0.000 1.493 141 H HN 0.831 nan 8.280 nan 0.000 0.511 142 C N 3.761 122.645 119.300 -0.694 0.000 2.898 142 C HA 0.277 4.739 4.460 0.002 0.000 0.304 142 C C -0.199 174.552 174.990 -0.399 0.000 1.237 142 C CA -0.792 57.911 59.018 -0.525 0.000 1.529 142 C CB 1.520 29.083 27.740 -0.295 0.000 2.021 142 C HN 0.976 nan 8.230 nan 0.000 0.474 143 H N 1.038 119.892 119.070 -0.360 0.000 2.745 143 H HA 0.365 4.923 4.556 0.002 0.000 0.235 143 H C 0.565 175.774 175.328 -0.199 0.000 1.815 143 H CA -0.311 55.617 56.048 -0.199 0.000 1.321 143 H CB 0.223 29.931 29.762 -0.090 0.000 1.716 143 H HN 0.762 nan 8.280 nan 0.000 0.546 144 A N 2.299 124.926 122.820 -0.322 0.000 2.438 144 A HA 0.024 4.345 4.320 0.002 0.000 0.280 144 A C 1.533 178.975 177.584 -0.236 0.000 1.160 144 A CA -0.374 51.261 52.037 -0.670 0.000 0.821 144 A CB 0.015 18.438 19.000 -0.961 0.000 1.101 144 A HN 0.651 nan 8.150 nan 0.000 0.515 145 T N 2.423 116.950 114.554 -0.045 0.000 2.635 145 T HA -0.177 4.174 4.350 0.002 0.000 0.267 145 T C 1.743 176.480 174.700 0.061 0.000 1.040 145 T CA 1.975 64.113 62.100 0.064 0.000 1.156 145 T CB -0.262 68.679 68.868 0.122 0.000 0.863 145 T HN 0.757 nan 8.240 nan 0.000 0.430 146 N N 0.979 119.706 118.700 0.045 0.000 2.270 146 N HA 0.082 4.824 4.740 0.002 0.000 0.181 146 N C 1.962 177.525 175.510 0.088 0.000 1.016 146 N CA 0.675 53.764 53.050 0.065 0.000 0.870 146 N CB -0.261 38.256 38.487 0.051 0.000 0.979 146 N HN 0.330 nan 8.380 nan 0.000 0.431 147 L N 0.995 122.241 121.223 0.038 0.000 2.093 147 L HA -0.070 4.271 4.340 0.002 0.000 0.208 147 L C 2.252 179.210 176.870 0.146 0.000 1.085 147 L CA 0.772 55.666 54.840 0.090 0.000 0.755 147 L CB -0.282 41.742 42.059 -0.058 0.000 0.904 147 L HN 0.077 nan 8.230 nan 0.000 0.435 148 I N -0.283 120.353 120.570 0.110 0.000 2.226 148 I HA -0.311 3.861 4.170 0.002 0.000 0.245 148 I C 2.768 179.118 176.117 0.389 0.000 1.100 148 I CA 1.214 62.635 61.300 0.201 0.000 1.374 148 I CB -0.425 37.694 38.000 0.198 0.000 1.057 148 I HN 0.217 nan 8.210 nan 0.000 0.413 149 A N 0.742 123.760 122.820 0.331 0.000 1.902 149 A HA -0.166 4.156 4.320 0.002 0.000 0.217 149 A C 2.279 180.112 177.584 0.415 0.000 1.181 149 A CA 1.367 53.620 52.037 0.361 0.000 0.623 149 A CB -0.841 18.265 19.000 0.178 0.000 0.818 149 A HN 0.404 nan 8.150 nan 0.000 0.443 150 L N 0.224 121.638 121.223 0.318 0.000 2.275 150 L HA -0.132 4.210 4.340 0.002 0.000 0.215 150 L C 2.745 179.819 176.870 0.340 0.000 1.119 150 L CA 1.609 56.610 54.840 0.269 0.000 0.790 150 L CB -0.722 41.437 42.059 0.167 0.000 0.919 150 L HN 0.683 nan 8.230 nan 0.000 0.443 151 T N -4.444 110.344 114.554 0.391 0.000 3.072 151 T HA -0.161 4.191 4.350 0.002 0.000 0.266 151 T C 1.314 176.133 174.700 0.199 0.000 1.127 151 T CA 0.712 62.953 62.100 0.234 0.000 1.107 151 T CB -0.365 68.419 68.868 -0.139 0.000 0.910 151 T HN 0.280 nan 8.240 nan 0.000 0.513 152 Y N -0.334 120.186 120.300 0.366 0.000 2.482 152 Y HA 0.495 5.047 4.550 0.003 0.000 0.270 152 Y C 2.141 178.142 175.900 0.169 0.000 1.152 152 Y CA -0.383 57.906 58.100 0.315 0.000 1.292 152 Y CB 0.401 38.966 38.460 0.174 0.000 1.070 152 Y HN 0.160 nan 8.280 nan 0.000 0.528 153 V N -1.272 118.795 119.914 0.256 0.000 3.251 153 V HA 0.161 4.282 4.120 0.002 0.000 0.239 153 V C 0.364 176.462 176.094 0.008 0.000 1.332 153 V CA 0.048 62.418 62.300 0.116 0.000 1.224 153 V CB 0.563 32.458 31.823 0.120 0.000 1.004 153 V HN -0.044 nan 8.190 nan 0.000 0.464 154 L N 1.125 122.347 121.223 -0.003 0.000 2.379 154 L HA 0.398 4.740 4.340 0.002 0.000 0.269 154 L C 0.465 177.342 176.870 0.011 0.000 1.084 154 L CA -0.117 54.656 54.840 -0.110 0.000 0.802 154 L CB 1.056 42.882 42.059 -0.388 0.000 1.175 154 L HN 0.239 nan 8.230 nan 0.000 0.448 155 E N 1.964 122.156 120.200 -0.012 0.000 2.493 155 E HA -0.081 4.271 4.350 0.002 0.000 0.255 155 E C -0.366 176.297 176.600 0.106 0.000 0.999 155 E CA 0.108 56.528 56.400 0.034 0.000 0.934 155 E CB 0.221 29.924 29.700 0.004 0.000 0.940 155 E HN 0.470 nan 8.360 nan 0.000 0.473 156 N N 4.955 123.714 118.700 0.098 0.000 2.739 156 N HA 0.016 4.757 4.740 0.002 0.000 0.266 156 N C -1.098 174.429 175.510 0.029 0.000 1.168 156 N CA -0.026 53.076 53.050 0.087 0.000 1.055 156 N CB 0.344 38.831 38.487 -0.001 0.000 1.393 156 N HN 0.370 nan 8.380 nan 0.000 0.514 157 D N 1.126 121.556 120.400 0.050 0.000 2.542 157 D HA 0.095 4.736 4.640 0.002 0.000 0.252 157 D C 0.691 176.991 176.300 -0.000 0.000 1.222 157 D CA -0.407 53.599 54.000 0.010 0.000 0.895 157 D CB 1.383 42.191 40.800 0.013 0.000 1.207 157 D HN 0.123 nan 8.370 nan 0.000 0.558 158 T N 2.397 116.914 114.554 -0.061 0.000 2.684 158 T HA -0.242 4.110 4.350 0.002 0.000 0.267 158 T C 1.658 176.291 174.700 -0.113 0.000 1.032 158 T CA 2.241 64.263 62.100 -0.129 0.000 1.155 158 T CB 0.076 68.856 68.868 -0.146 0.000 0.857 158 T HN 0.607 nan 8.240 nan 0.000 0.457 159 A N 0.584 123.360 122.820 -0.074 0.000 1.935 159 A HA 0.121 4.442 4.320 0.002 0.000 0.214 159 A C 2.627 180.149 177.584 -0.103 0.000 1.178 159 A CA 1.204 53.181 52.037 -0.100 0.000 0.640 159 A CB -0.736 18.235 19.000 -0.048 0.000 0.825 159 A HN 0.472 nan 8.150 nan 0.000 0.447 160 V N -2.564 117.323 119.914 -0.045 0.000 2.427 160 V HA -0.149 3.972 4.120 0.002 0.000 0.248 160 V C 2.099 178.169 176.094 -0.040 0.000 1.051 160 V CA 2.293 64.569 62.300 -0.041 0.000 1.048 160 V CB -0.847 30.960 31.823 -0.028 0.000 0.666 160 V HN 0.357 nan 8.190 nan 0.000 0.456 161 F N 2.127 121.997 119.950 -0.134 0.000 2.128 161 F HA 0.000 4.529 4.527 0.003 0.000 0.295 161 F C 2.530 178.217 175.800 -0.189 0.000 1.100 161 F CA 2.180 60.104 58.000 -0.127 0.000 1.260 161 F CB -0.865 38.056 39.000 -0.132 0.000 1.009 161 F HN 0.176 nan 8.300 nan 0.000 0.476 162 T N 0.240 114.769 114.554 -0.042 0.000 2.653 162 T HA -0.313 4.038 4.350 0.002 0.000 0.268 162 T C 2.012 176.345 174.700 -0.613 0.000 1.035 162 T CA 2.036 63.908 62.100 -0.380 0.000 1.154 162 T CB -0.338 68.179 68.868 -0.585 0.000 0.862 162 T HN 0.077 nan 8.240 nan 0.000 0.441 163 R N 1.092 121.327 120.500 -0.442 0.000 2.075 163 R HA -0.016 4.326 4.340 0.002 0.000 0.232 163 R C 2.421 178.697 176.300 -0.039 0.000 1.126 163 R CA 1.381 57.325 56.100 -0.260 0.000 0.963 163 R CB -0.656 29.577 30.300 -0.112 0.000 0.858 163 R HN 0.264 nan 8.270 nan 0.000 0.435 164 Q N 0.375 120.146 119.800 -0.049 0.000 2.084 164 Q HA -0.101 4.240 4.340 0.002 0.000 0.202 164 Q C 2.224 178.256 176.000 0.053 0.000 0.978 164 Q CA 1.636 57.443 55.803 0.005 0.000 0.844 164 Q CB -0.271 28.432 28.738 -0.059 0.000 0.898 164 Q HN 0.408 nan 8.270 nan 0.000 0.426 165 L N -1.293 119.978 121.223 0.080 0.000 2.109 165 L HA -0.145 4.196 4.340 0.002 0.000 0.207 165 L C 2.265 179.329 176.870 0.324 0.000 1.086 165 L CA 0.658 55.638 54.840 0.233 0.000 0.760 165 L CB -0.508 41.800 42.059 0.415 0.000 0.910 165 L HN 0.240 nan 8.230 nan 0.000 0.437 166 W N 1.057 122.410 121.300 0.088 0.000 2.338 166 W HA -0.173 4.489 4.660 0.002 0.000 0.304 166 W C 2.534 179.029 176.519 -0.039 0.000 1.212 166 W CA 0.906 58.225 57.345 -0.044 0.000 1.264 166 W CB -0.904 28.535 29.460 -0.035 0.000 1.142 166 W HN 0.263 nan 8.180 nan 0.000 0.512 167 E N -1.066 119.283 120.200 0.247 0.000 2.110 167 E HA -0.122 4.229 4.350 0.002 0.000 0.193 167 E C 2.368 179.011 176.600 0.072 0.000 0.988 167 E CA 1.278 57.756 56.400 0.129 0.000 0.804 167 E CB -0.733 29.031 29.700 0.107 0.000 0.745 167 E HN 0.247 nan 8.360 nan 0.000 0.458 168 G N -0.109 108.732 108.800 0.068 0.000 2.679 168 G HA2 -0.049 3.913 3.960 0.002 0.000 0.212 168 G HA3 -0.049 3.913 3.960 0.002 0.000 0.212 168 G C 0.266 175.182 174.900 0.027 0.000 1.137 168 G CA 0.114 45.226 45.100 0.021 0.000 0.787 168 G HN 0.023 nan 8.290 nan 0.000 0.534 169 S N -2.056 113.665 115.700 0.035 0.000 2.563 169 S HA 0.283 4.754 4.470 0.002 0.000 0.279 169 S C 0.786 175.364 174.600 -0.036 0.000 1.155 169 S CA -0.555 57.648 58.200 0.004 0.000 0.928 169 S CB 1.364 64.574 63.200 0.018 0.000 1.107 169 S HN 0.052 nan 8.310 nan 0.000 0.462 170 T N 2.332 116.851 114.554 -0.058 0.000 2.699 170 T HA -0.151 4.201 4.350 0.002 0.000 0.268 170 T C 1.131 175.707 174.700 -0.206 0.000 1.036 170 T CA 1.697 63.732 62.100 -0.108 0.000 1.147 170 T CB -0.183 68.629 68.868 -0.092 0.000 0.862 170 T HN 0.676 nan 8.240 nan 0.000 0.446 171 E N -0.152 119.923 120.200 -0.208 0.000 2.476 171 E HA 0.110 4.462 4.350 0.002 0.000 0.191 171 E C 1.917 178.305 176.600 -0.353 0.000 1.064 171 E CA -0.259 55.952 56.400 -0.315 0.000 0.866 171 E CB -0.259 29.283 29.700 -0.263 0.000 0.952 171 E HN 0.434 nan 8.360 nan 0.000 0.492 172 C N 1.076 120.166 119.300 -0.351 0.000 2.432 172 C HA -0.128 4.333 4.460 0.002 0.000 0.277 172 C C 2.420 176.860 174.990 -0.916 0.000 1.249 172 C CA 0.413 59.067 59.018 -0.606 0.000 1.725 172 C CB -0.719 26.797 27.740 -0.374 0.000 2.028 172 C HN 0.537 nan 8.230 nan 0.000 0.477 173 L N 1.280 122.000 121.223 -0.838 0.000 2.043 173 L HA -0.128 4.214 4.340 0.002 0.000 0.212 173 L C 2.380 178.857 176.870 -0.655 0.000 1.075 173 L CA 2.174 56.315 54.840 -1.165 0.000 0.752 173 L CB -1.401 39.924 42.059 -1.223 0.000 0.891 173 L HN 0.256 nan 8.230 nan 0.000 0.432 174 V N -0.561 119.038 119.914 -0.525 0.000 2.358 174 V HA -0.232 3.890 4.120 0.002 0.000 0.246 174 V C 2.748 178.709 176.094 -0.221 0.000 1.047 174 V CA 1.524 63.602 62.300 -0.368 0.000 1.035 174 V CB -0.441 31.049 31.823 -0.554 0.000 0.658 174 V HN 0.339 nan 8.190 nan 0.000 0.452 175 V N -0.110 119.660 119.914 -0.239 0.000 2.379 175 V HA -0.074 4.048 4.120 0.002 0.000 0.245 175 V C 1.129 177.286 176.094 0.105 0.000 1.044 175 V CA 1.685 63.953 62.300 -0.054 0.000 1.036 175 V CB -0.529 31.290 31.823 -0.006 0.000 0.664 175 V HN 0.719 nan 8.190 nan 0.000 0.453 176 F N -0.970 119.036 119.950 0.092 0.000 2.584 176 F HA 0.546 5.075 4.527 0.002 0.000 0.328 176 F C -1.898 174.088 175.800 0.310 0.000 1.407 176 F CA -2.453 55.657 58.000 0.182 0.000 1.145 176 F CB 0.250 39.361 39.000 0.184 0.000 1.440 176 F HN -0.053 nan 8.300 nan 0.000 0.580 177 P HA -0.133 nan 4.420 nan 0.000 0.221 177 P C 0.458 178.042 177.300 0.473 0.000 1.150 177 P CA 1.261 64.488 63.100 0.212 0.000 0.800 177 P CB 0.397 32.121 31.700 0.039 0.000 0.787 178 D N -0.341 120.308 120.400 0.415 0.000 2.363 178 D HA 0.129 4.771 4.640 0.002 0.000 0.220 178 D C 1.473 178.083 176.300 0.515 0.000 0.994 178 D CA 1.089 55.327 54.000 0.398 0.000 0.890 178 D CB -0.064 40.903 40.800 0.278 0.000 0.906 178 D HN 0.201 nan 8.370 nan 0.000 0.530 179 G N 0.299 109.425 108.800 0.543 0.000 2.725 179 G HA2 -0.204 3.758 3.960 0.002 0.000 0.220 179 G HA3 -0.204 3.758 3.960 0.002 0.000 0.220 179 G C -0.552 174.315 174.900 -0.055 0.000 1.357 179 G CA -0.272 44.986 45.100 0.262 0.000 0.866 179 G HN 0.539 nan 8.290 nan 0.000 0.548 180 V N 0.652 120.352 119.914 -0.357 0.000 2.407 180 V HA 0.815 4.937 4.120 0.002 0.000 0.291 180 V C 0.853 176.539 176.094 -0.680 0.000 1.018 180 V CA 0.791 62.789 62.300 -0.504 0.000 0.842 180 V CB 1.063 32.590 31.823 -0.494 0.000 0.996 180 V HN 2.332 nan 8.190 nan 0.000 0.426 181 G N 6.157 114.503 108.800 -0.758 0.000 2.491 181 G HA2 0.533 4.494 3.960 0.002 0.000 0.242 181 G HA3 0.533 4.494 3.960 0.002 0.000 0.242 181 G C -0.532 174.185 174.900 -0.304 0.000 1.266 181 G CA -0.477 44.337 45.100 -0.477 0.000 0.844 181 G HN 0.896 nan 8.290 nan 0.000 0.571 182 I N 1.285 121.711 120.570 -0.240 0.000 2.465 182 I HA 0.313 4.484 4.170 0.002 0.000 0.291 182 I C 0.006 176.025 176.117 -0.164 0.000 1.014 182 I CA -0.594 60.560 61.300 -0.244 0.000 1.093 182 I CB 1.966 39.796 38.000 -0.283 0.000 1.267 182 I HN 0.143 nan 8.210 nan 0.000 0.431 183 L N 6.343 127.467 121.223 -0.164 0.000 2.387 183 L HA 0.533 4.874 4.340 0.002 0.000 0.266 183 L C -2.126 174.630 176.870 -0.189 0.000 1.059 183 L CA -1.734 52.997 54.840 -0.181 0.000 0.801 183 L CB 1.264 43.166 42.059 -0.263 0.000 1.223 183 L HN 0.264 nan 8.230 nan 0.000 0.456 184 P HA -0.054 nan 4.420 nan 0.000 0.272 184 P C -0.931 176.299 177.300 -0.117 0.000 1.230 184 P CA -0.411 62.635 63.100 -0.089 0.000 0.788 184 P CB 0.347 32.021 31.700 -0.044 0.000 0.949 185 W N 2.974 124.173 121.300 -0.168 0.000 2.257 185 W HA 0.163 4.825 4.660 0.003 0.000 0.337 185 W C -0.592 175.831 176.519 -0.160 0.000 1.321 185 W CA 0.675 57.936 57.345 -0.141 0.000 1.267 185 W CB 0.040 29.541 29.460 0.068 0.000 1.187 185 W HN 0.203 nan 8.180 nan 0.000 0.565 186 M N 5.607 124.527 119.600 -1.134 0.000 2.550 186 M HA 0.254 4.736 4.480 0.002 0.000 0.292 186 M C -0.721 174.604 176.300 -1.624 0.000 1.221 186 M CA -1.374 53.310 55.300 -1.026 0.000 0.873 186 M CB 1.678 33.833 32.600 -0.742 0.000 1.727 186 M HN -0.054 nan 8.290 nan 0.000 0.459 187 V N 3.938 123.286 119.914 -0.943 0.000 2.540 187 V HA 0.122 4.243 4.120 0.002 0.000 0.297 187 V C -1.889 173.903 176.094 -0.503 0.000 1.024 187 V CA -0.641 61.312 62.300 -0.577 0.000 1.105 187 V CB -0.238 31.509 31.823 -0.127 0.000 0.938 187 V HN 0.603 nan 8.190 nan 0.000 0.482 188 P HA 0.345 nan 4.420 nan 0.000 0.279 188 P C 0.546 177.815 177.300 -0.053 0.000 1.252 188 P CA 0.380 63.347 63.100 -0.222 0.000 0.811 188 P CB 1.289 33.067 31.700 0.130 0.000 1.035 189 G N -0.223 108.580 108.800 0.004 0.000 2.149 189 G HA2 -0.143 3.818 3.960 0.002 0.000 0.235 189 G HA3 -0.143 3.818 3.960 0.002 0.000 0.235 189 G C 0.117 175.015 174.900 -0.002 0.000 1.018 189 G CA 0.302 45.439 45.100 0.061 0.000 0.728 189 G HN 0.925 nan 8.290 nan 0.000 0.508 190 T N -3.597 110.918 114.554 -0.066 0.000 2.942 190 T HA 0.651 5.003 4.350 0.002 0.000 0.289 190 T C 0.624 175.272 174.700 -0.087 0.000 1.044 190 T CA 0.191 62.242 62.100 -0.081 0.000 1.023 190 T CB 2.120 70.914 68.868 -0.123 0.000 1.123 190 T HN -0.164 nan 8.240 nan 0.000 0.512 191 D N 0.708 121.068 120.400 -0.068 0.000 2.144 191 D HA 0.078 4.719 4.640 0.002 0.000 0.200 191 D C 2.266 178.511 176.300 -0.090 0.000 0.978 191 D CA 1.607 55.571 54.000 -0.060 0.000 0.833 191 D CB -0.376 40.401 40.800 -0.038 0.000 0.961 191 D HN 0.728 nan 8.370 nan 0.000 0.470 192 A N 0.481 123.232 122.820 -0.114 0.000 1.873 192 A HA -0.109 4.213 4.320 0.002 0.000 0.215 192 A C 2.224 179.685 177.584 -0.206 0.000 1.186 192 A CA 0.793 52.747 52.037 -0.138 0.000 0.616 192 A CB -0.725 18.193 19.000 -0.138 0.000 0.823 192 A HN 0.306 nan 8.150 nan 0.000 0.442 193 I N -0.608 119.792 120.570 -0.284 0.000 2.546 193 I HA -0.103 4.068 4.170 0.002 0.000 0.255 193 I C 2.221 178.137 176.117 -0.335 0.000 1.163 193 I CA 1.140 62.173 61.300 -0.446 0.000 1.457 193 I CB -0.228 37.339 38.000 -0.723 0.000 1.092 193 I HN 0.346 nan 8.210 nan 0.000 0.434 194 G N -0.281 108.397 108.800 -0.203 0.000 2.403 194 G HA2 -0.282 3.679 3.960 0.002 0.000 0.216 194 G HA3 -0.282 3.679 3.960 0.002 0.000 0.216 194 G C 1.476 176.302 174.900 -0.124 0.000 1.154 194 G CA 0.498 45.513 45.100 -0.141 0.000 0.784 194 G HN 0.341 nan 8.290 nan 0.000 0.538 195 Q N 0.397 120.131 119.800 -0.110 0.000 2.050 195 Q HA 0.091 4.432 4.340 0.002 0.000 0.202 195 Q C 2.766 178.703 176.000 -0.105 0.000 0.980 195 Q CA 1.875 57.626 55.803 -0.086 0.000 0.840 195 Q CB -0.428 28.265 28.738 -0.075 0.000 0.898 195 Q HN 0.390 nan 8.270 nan 0.000 0.424 196 A N -0.961 121.772 122.820 -0.144 0.000 1.969 196 A HA -0.152 4.169 4.320 0.002 0.000 0.218 196 A C 2.203 179.705 177.584 -0.136 0.000 1.169 196 A CA 1.830 53.779 52.037 -0.147 0.000 0.635 196 A CB -0.785 18.094 19.000 -0.202 0.000 0.810 196 A HN 0.447 nan 8.150 nan 0.000 0.445 197 T N 0.185 114.644 114.554 -0.159 0.000 2.770 197 T HA 0.048 4.400 4.350 0.002 0.000 0.263 197 T C 2.300 176.921 174.700 -0.131 0.000 1.039 197 T CA 1.424 63.437 62.100 -0.144 0.000 1.142 197 T CB -0.484 68.231 68.868 -0.254 0.000 0.868 197 T HN 0.577 nan 8.240 nan 0.000 0.435 198 A N 1.483 124.229 122.820 -0.123 0.000 1.917 198 A HA -0.223 4.099 4.320 0.002 0.000 0.219 198 A C 2.302 179.853 177.584 -0.055 0.000 1.182 198 A CA 1.669 53.661 52.037 -0.076 0.000 0.633 198 A CB -0.701 18.271 19.000 -0.046 0.000 0.819 198 A HN 0.520 nan 8.150 nan 0.000 0.448 199 Q N -1.152 118.613 119.800 -0.059 0.000 2.050 199 Q HA -0.173 4.169 4.340 0.002 0.000 0.202 199 Q C 1.995 177.968 176.000 -0.046 0.000 0.980 199 Q CA 1.383 57.157 55.803 -0.049 0.000 0.840 199 Q CB -0.158 28.549 28.738 -0.051 0.000 0.898 199 Q HN 0.578 nan 8.270 nan 0.000 0.424 200 E N 0.159 120.338 120.200 -0.035 0.000 2.150 200 E HA -0.095 4.256 4.350 0.002 0.000 0.193 200 E C 1.867 178.464 176.600 -0.006 0.000 0.985 200 E CA 0.656 57.063 56.400 0.011 0.000 0.814 200 E CB -0.062 29.678 29.700 0.066 0.000 0.752 200 E HN 0.326 nan 8.360 nan 0.000 0.466 201 M N 0.523 120.107 119.600 -0.026 0.000 2.346 201 M HA -0.172 4.310 4.480 0.002 0.000 0.263 201 M C 1.891 178.167 176.300 -0.041 0.000 1.064 201 M CA 1.222 56.505 55.300 -0.028 0.000 1.083 201 M CB -0.821 31.755 32.600 -0.040 0.000 1.399 201 M HN 0.161 nan 8.290 nan 0.000 0.435 202 Q N -0.186 119.580 119.800 -0.057 0.000 2.234 202 Q HA -0.175 4.167 4.340 0.002 0.000 0.206 202 Q C 1.540 177.470 176.000 -0.117 0.000 0.980 202 Q CA 1.074 56.837 55.803 -0.067 0.000 0.869 202 Q CB 0.125 28.825 28.738 -0.063 0.000 0.912 202 Q HN 0.377 nan 8.270 nan 0.000 0.436 203 K N -1.375 118.891 120.400 -0.222 0.000 2.474 203 K HA 0.182 4.504 4.320 0.002 0.000 0.204 203 K C 0.044 176.296 176.600 -0.579 0.000 1.220 203 K CA 0.392 56.416 56.287 -0.438 0.000 0.966 203 K CB 1.139 33.261 32.500 -0.630 0.000 1.049 203 K HN 0.149 nan 8.250 nan 0.000 0.554 204 H N -0.728 118.345 119.070 0.006 0.000 2.895 204 H HA 0.181 4.739 4.556 0.003 0.000 0.373 204 H C 0.487 175.815 175.328 -0.000 0.000 1.174 204 H CA -0.401 55.653 56.048 0.010 0.000 1.144 204 H CB 2.038 31.783 29.762 -0.028 0.000 1.793 204 H HN -0.087 nan 8.280 nan 0.000 0.551 205 S N 0.910 116.692 115.700 0.136 0.000 2.575 205 S HA 0.138 4.610 4.470 0.002 0.000 0.215 205 S C 0.330 174.937 174.600 0.013 0.000 0.966 205 S CA -0.054 58.188 58.200 0.070 0.000 0.911 205 S CB 0.191 63.447 63.200 0.093 0.000 0.780 205 S HN 0.175 nan 8.310 nan 0.000 0.514 206 L N 1.869 123.080 121.223 -0.021 0.000 2.408 206 L HA 0.705 5.047 4.340 0.002 0.000 0.268 206 L C -1.029 175.757 176.870 -0.141 0.000 0.986 206 L CA -0.956 53.800 54.840 -0.139 0.000 0.820 206 L CB 2.004 43.876 42.059 -0.312 0.000 1.303 206 L HN 0.071 nan 8.230 nan 0.000 0.411 207 V N 4.440 124.264 119.914 -0.149 0.000 2.733 207 V HA 0.492 4.613 4.120 0.002 0.000 0.306 207 V C -0.371 175.622 176.094 -0.169 0.000 1.084 207 V CA -0.630 61.589 62.300 -0.136 0.000 0.905 207 V CB 2.426 34.213 31.823 -0.060 0.000 1.010 207 V HN 0.507 nan 8.190 nan 0.000 0.424 208 L N 3.499 124.602 121.223 -0.200 0.000 2.309 208 L HA 0.519 4.860 4.340 0.002 0.000 0.282 208 L C -1.179 175.706 176.870 0.025 0.000 1.036 208 L CA -0.280 54.434 54.840 -0.211 0.000 0.806 208 L CB 1.551 43.343 42.059 -0.445 0.000 1.220 208 L HN 0.595 nan 8.230 nan 0.000 0.429 209 W N 4.423 125.556 121.300 -0.277 0.000 2.278 209 W HA 0.387 5.048 4.660 0.002 0.000 0.317 209 W C -2.160 174.183 176.519 -0.293 0.000 1.030 209 W CA -3.082 54.079 57.345 -0.307 0.000 1.334 209 W CB 0.337 29.582 29.460 -0.359 0.000 1.215 209 W HN 0.170 nan 8.180 nan 0.000 0.405 210 P HA 0.044 nan 4.420 nan 0.000 0.268 210 P C -0.182 176.794 177.300 -0.540 0.000 1.205 210 P CA 0.251 62.940 63.100 -0.685 0.000 0.771 210 P CB 0.168 31.139 31.700 -1.216 0.000 0.858 211 F N -1.541 118.388 119.950 -0.034 0.000 2.988 211 F HA -0.290 4.238 4.527 0.003 0.000 0.287 211 F C 0.948 176.904 175.800 0.260 0.000 0.781 211 F CA 0.971 58.975 58.000 0.007 0.000 1.221 211 F CB -2.418 36.555 39.000 -0.045 0.000 1.392 211 F HN 0.590 nan 8.300 nan 0.000 0.425 212 H N -1.532 117.641 119.070 0.172 0.000 2.587 212 H HA 0.571 5.128 4.556 0.003 0.000 0.133 212 H C 1.214 176.528 175.328 -0.023 0.000 1.140 212 H CA 0.341 56.455 56.048 0.109 0.000 1.119 212 H CB 1.139 31.056 29.762 0.259 0.000 0.844 212 H HN 0.208 nan 8.280 nan 0.000 0.265 213 G N 0.677 109.682 108.800 0.341 0.000 2.500 213 G HA2 0.403 4.365 3.960 0.002 0.000 0.299 213 G HA3 0.403 4.365 3.960 0.002 0.000 0.299 213 G C -1.932 172.931 174.900 -0.062 0.000 1.242 213 G CA 0.161 45.337 45.100 0.127 0.000 0.859 213 G HN 0.337 nan 8.290 nan 0.000 0.481 214 V N -0.537 119.267 119.914 -0.182 0.000 2.914 214 V HA 0.870 4.992 4.120 0.002 0.000 0.314 214 V C -1.654 174.242 176.094 -0.331 0.000 1.084 214 V CA -0.976 61.159 62.300 -0.275 0.000 0.963 214 V CB 1.878 33.504 31.823 -0.330 0.000 1.025 214 V HN 0.591 nan 8.190 nan 0.000 0.432 215 F N 3.074 122.759 119.950 -0.443 0.000 2.507 215 F HA 0.852 5.380 4.527 0.002 0.000 0.325 215 F C 0.627 176.257 175.800 -0.284 0.000 1.116 215 F CA -0.024 57.731 58.000 -0.410 0.000 0.930 215 F CB 2.294 40.958 39.000 -0.560 0.000 1.146 215 F HN 0.672 nan 8.300 nan 0.000 0.447 216 G N 0.877 109.608 108.800 -0.116 0.000 2.533 216 G HA2 0.557 4.519 3.960 0.002 0.000 0.304 216 G HA3 0.557 4.519 3.960 0.002 0.000 0.304 216 G C -1.681 173.211 174.900 -0.013 0.000 1.263 216 G CA -0.779 44.281 45.100 -0.067 0.000 0.964 216 G HN 0.568 nan 8.290 nan 0.000 0.479 217 S N -1.173 114.532 115.700 0.009 0.000 2.538 217 S HA 0.873 5.345 4.470 0.002 0.000 0.288 217 S C -0.028 174.606 174.600 0.057 0.000 1.108 217 S CA 0.024 58.237 58.200 0.022 0.000 0.971 217 S CB 1.483 64.686 63.200 0.005 0.000 1.041 217 S HN 1.550 nan 8.310 nan 0.000 0.483 218 G N 2.876 111.725 108.800 0.081 0.000 2.660 218 G HA2 0.579 4.541 3.960 0.002 0.000 0.290 218 G HA3 0.579 4.541 3.960 0.002 0.000 0.290 218 G C -2.856 172.110 174.900 0.111 0.000 1.432 218 G CA -1.084 44.075 45.100 0.099 0.000 0.807 218 G HN 0.413 nan 8.290 nan 0.000 0.485 219 P HA 0.105 nan 4.420 nan 0.000 0.225 219 P C 0.752 178.114 177.300 0.102 0.000 1.156 219 P CA 1.127 64.281 63.100 0.091 0.000 0.787 219 P CB 0.315 32.055 31.700 0.067 0.000 0.802 220 T N -4.960 109.665 114.554 0.118 0.000 2.843 220 T HA 0.344 4.696 4.350 0.002 0.000 0.302 220 T C 0.599 175.401 174.700 0.170 0.000 1.232 220 T CA -0.798 61.381 62.100 0.132 0.000 1.009 220 T CB 0.738 69.655 68.868 0.082 0.000 1.254 220 T HN -0.331 nan 8.240 nan 0.000 0.504 221 L N 1.109 122.451 121.223 0.199 0.000 2.012 221 L HA -0.005 4.336 4.340 0.002 0.000 0.210 221 L C 2.258 179.255 176.870 0.212 0.000 1.073 221 L CA 1.898 56.866 54.840 0.213 0.000 0.748 221 L CB -1.411 40.774 42.059 0.211 0.000 0.891 221 L HN 0.788 nan 8.230 nan 0.000 0.431 222 D N -0.476 120.016 120.400 0.153 0.000 2.104 222 D HA -0.183 4.459 4.640 0.002 0.000 0.194 222 D C 2.206 178.628 176.300 0.204 0.000 0.994 222 D CA 1.165 55.251 54.000 0.143 0.000 0.830 222 D CB 0.065 40.914 40.800 0.081 0.000 0.959 222 D HN 0.442 nan 8.370 nan 0.000 0.452 223 E N -0.401 119.897 120.200 0.164 0.000 2.106 223 E HA -0.085 4.266 4.350 0.002 0.000 0.192 223 E C 1.994 178.701 176.600 0.178 0.000 0.984 223 E CA 1.073 57.566 56.400 0.156 0.000 0.806 223 E CB 0.035 29.805 29.700 0.116 0.000 0.750 223 E HN 0.210 nan 8.360 nan 0.000 0.458 224 T N 0.979 115.646 114.554 0.188 0.000 2.737 224 T HA -0.151 4.201 4.350 0.002 0.000 0.265 224 T C 1.520 176.339 174.700 0.199 0.000 1.038 224 T CA 0.908 63.112 62.100 0.172 0.000 1.144 224 T CB -0.405 68.565 68.868 0.170 0.000 0.866 224 T HN 0.177 nan 8.240 nan 0.000 0.434 225 F N 1.872 121.908 119.950 0.143 0.000 2.095 225 F HA -0.053 4.475 4.527 0.002 0.000 0.298 225 F C 2.427 178.351 175.800 0.207 0.000 1.104 225 F CA 1.503 59.620 58.000 0.196 0.000 1.232 225 F CB -0.521 38.591 39.000 0.185 0.000 0.987 225 F HN 0.203 nan 8.300 nan 0.000 0.475 226 G N 0.134 109.208 108.800 0.458 0.000 2.421 226 G HA2 -0.238 3.724 3.960 0.002 0.000 0.217 226 G HA3 -0.238 3.724 3.960 0.002 0.000 0.217 226 G C 1.494 176.520 174.900 0.209 0.000 1.143 226 G CA 0.754 46.063 45.100 0.349 0.000 0.784 226 G HN 0.409 nan 8.290 nan 0.000 0.541 227 L N 1.023 122.347 121.223 0.168 0.000 1.963 227 L HA -0.122 4.219 4.340 0.002 0.000 0.220 227 L C 2.719 179.619 176.870 0.050 0.000 1.076 227 L CA 1.770 56.694 54.840 0.140 0.000 0.772 227 L CB -0.615 41.508 42.059 0.106 0.000 0.892 227 L HN 0.274 nan 8.230 nan 0.000 0.435 228 I N -0.288 120.242 120.570 -0.066 0.000 2.118 228 I HA -0.354 3.818 4.170 0.002 0.000 0.241 228 I C 2.308 178.297 176.117 -0.213 0.000 1.070 228 I CA 1.900 63.053 61.300 -0.244 0.000 1.327 228 I CB -0.628 37.133 38.000 -0.399 0.000 1.034 228 I HN 0.413 nan 8.210 nan 0.000 0.405 229 D N 0.285 120.665 120.400 -0.034 0.000 2.149 229 D HA -0.161 4.481 4.640 0.002 0.000 0.198 229 D C 2.117 178.518 176.300 0.169 0.000 0.990 229 D CA 1.537 55.658 54.000 0.202 0.000 0.839 229 D CB -0.008 41.000 40.800 0.347 0.000 0.948 229 D HN 0.231 nan 8.370 nan 0.000 0.460 230 T N -0.477 114.178 114.554 0.169 0.000 2.777 230 T HA -0.074 4.277 4.350 0.002 0.000 0.266 230 T C 1.919 176.780 174.700 0.268 0.000 1.040 230 T CA 1.507 63.735 62.100 0.213 0.000 1.141 230 T CB -0.432 68.590 68.868 0.258 0.000 0.868 230 T HN 0.243 nan 8.240 nan 0.000 0.444 231 A N 1.365 124.320 122.820 0.224 0.000 1.902 231 A HA -0.104 4.217 4.320 0.002 0.000 0.217 231 A C 2.202 179.815 177.584 0.048 0.000 1.181 231 A CA 1.940 54.051 52.037 0.123 0.000 0.623 231 A CB -0.499 18.330 19.000 -0.284 0.000 0.818 231 A HN 0.464 nan 8.150 nan 0.000 0.443 232 E N 0.210 120.387 120.200 -0.039 0.000 2.158 232 E HA -0.138 4.213 4.350 0.002 0.000 0.191 232 E C 1.896 178.535 176.600 0.065 0.000 0.982 232 E CA 1.555 57.921 56.400 -0.057 0.000 0.823 232 E CB -0.156 29.414 29.700 -0.217 0.000 0.766 232 E HN 0.443 nan 8.360 nan 0.000 0.468 233 K N 0.185 120.654 120.400 0.115 0.000 2.009 233 K HA -0.074 4.247 4.320 0.002 0.000 0.210 233 K C 2.252 178.900 176.600 0.079 0.000 1.049 233 K CA 1.911 58.266 56.287 0.113 0.000 0.929 233 K CB -1.073 31.503 32.500 0.127 0.000 0.714 233 K HN 0.086 nan 8.250 nan 0.000 0.440 234 S N -0.422 115.337 115.700 0.099 0.000 2.359 234 S HA -0.156 4.315 4.470 0.002 0.000 0.224 234 S C 1.970 176.591 174.600 0.034 0.000 1.035 234 S CA 1.551 59.800 58.200 0.082 0.000 1.018 234 S CB -0.753 62.545 63.200 0.164 0.000 0.876 234 S HN 0.512 nan 8.310 nan 0.000 0.448 235 A N 0.649 123.499 122.820 0.050 0.000 1.978 235 A HA -0.195 4.127 4.320 0.002 0.000 0.220 235 A C 2.127 179.702 177.584 -0.015 0.000 1.170 235 A CA 1.918 53.966 52.037 0.018 0.000 0.636 235 A CB -0.749 18.280 19.000 0.049 0.000 0.810 235 A HN 0.755 nan 8.150 nan 0.000 0.448 236 Q N -0.408 119.398 119.800 0.010 0.000 2.096 236 Q HA -0.077 4.264 4.340 0.002 0.000 0.197 236 Q C 1.959 177.939 176.000 -0.034 0.000 0.964 236 Q CA 1.535 57.343 55.803 0.009 0.000 0.838 236 Q CB -0.145 28.622 28.738 0.048 0.000 0.906 236 Q HN 0.388 nan 8.270 nan 0.000 0.444 237 V N 1.530 121.421 119.914 -0.038 0.000 2.287 237 V HA -0.311 3.811 4.120 0.002 0.000 0.248 237 V C 2.399 178.395 176.094 -0.164 0.000 1.053 237 V CA 1.687 63.945 62.300 -0.069 0.000 1.027 237 V CB -0.552 31.244 31.823 -0.045 0.000 0.646 237 V HN 0.397 nan 8.190 nan 0.000 0.447 238 L N -0.702 120.374 121.223 -0.246 0.000 2.046 238 L HA -0.145 4.196 4.340 0.002 0.000 0.208 238 L C 2.499 178.959 176.870 -0.685 0.000 1.077 238 L CA 1.096 55.580 54.840 -0.595 0.000 0.747 238 L CB -0.738 40.976 42.059 -0.575 0.000 0.896 238 L HN 0.197 nan 8.230 nan 0.000 0.432 239 V N 0.189 119.922 119.914 -0.301 0.000 2.282 239 V HA -0.358 3.763 4.120 0.002 0.000 0.249 239 V C 2.541 178.587 176.094 -0.080 0.000 1.057 239 V CA 1.984 64.218 62.300 -0.110 0.000 1.032 239 V CB -0.571 31.242 31.823 -0.016 0.000 0.645 239 V HN 0.429 nan 8.190 nan 0.000 0.447 240 K N -0.560 119.785 120.400 -0.092 0.000 2.025 240 K HA -0.121 4.200 4.320 0.002 0.000 0.207 240 K C 2.066 178.634 176.600 -0.053 0.000 1.049 240 K CA 1.433 57.690 56.287 -0.050 0.000 0.933 240 K CB -0.386 32.088 32.500 -0.044 0.000 0.714 240 K HN 0.333 nan 8.250 nan 0.000 0.438 241 V N 0.782 120.619 119.914 -0.128 0.000 2.261 241 V HA -0.276 3.846 4.120 0.002 0.000 0.246 241 V C 1.996 178.119 176.094 0.049 0.000 1.047 241 V CA 1.704 63.956 62.300 -0.079 0.000 1.015 241 V CB -0.663 31.072 31.823 -0.147 0.000 0.642 241 V HN 0.333 nan 8.190 nan 0.000 0.446 242 Y N 0.301 120.598 120.300 -0.006 0.000 2.207 242 Y HA -0.227 4.325 4.550 0.002 0.000 0.287 242 Y C 2.829 178.727 175.900 -0.003 0.000 1.156 242 Y CA 0.931 59.026 58.100 -0.008 0.000 1.182 242 Y CB -0.337 38.114 38.460 -0.014 0.000 0.979 242 Y HN 0.224 nan 8.280 nan 0.000 0.521 243 S N 0.014 115.803 115.700 0.148 0.000 2.447 243 S HA -0.126 4.346 4.470 0.002 0.000 0.233 243 S C 1.571 176.205 174.600 0.057 0.000 1.006 243 S CA 1.004 59.253 58.200 0.081 0.000 0.957 243 S CB -0.210 63.019 63.200 0.049 0.000 0.773 243 S HN 0.432 nan 8.310 nan 0.000 0.507 244 M N 0.154 119.787 119.600 0.056 0.000 2.495 244 M HA 0.207 4.688 4.480 0.002 0.000 0.237 244 M C 1.375 177.703 176.300 0.046 0.000 1.131 244 M CA 0.372 55.696 55.300 0.039 0.000 1.032 244 M CB 0.529 33.145 32.600 0.027 0.000 1.513 244 M HN 0.471 nan 8.290 nan 0.000 0.488 245 G N 0.322 109.162 108.800 0.067 0.000 2.192 245 G HA2 0.011 3.973 3.960 0.002 0.000 0.193 245 G HA3 0.011 3.973 3.960 0.002 0.000 0.193 245 G C 0.329 175.270 174.900 0.069 0.000 0.999 245 G CA -0.335 44.797 45.100 0.054 0.000 0.659 245 G HN 0.865 nan 8.290 nan 0.000 0.503 246 G N -0.861 108.011 108.800 0.120 0.000 2.555 246 G HA2 0.277 4.239 3.960 0.002 0.000 0.686 246 G HA3 0.277 4.239 3.960 0.002 0.000 0.686 246 G C -0.101 174.867 174.900 0.113 0.000 1.275 246 G CA -0.147 45.046 45.100 0.154 0.000 0.871 246 G HN 1.011 nan 8.290 nan 0.000 0.603 247 M N 0.798 120.474 119.600 0.128 0.000 2.238 247 M HA 0.236 4.717 4.480 0.002 0.000 0.350 247 M C 1.585 177.916 176.300 0.052 0.000 1.321 247 M CA 0.327 55.676 55.300 0.081 0.000 1.097 247 M CB 0.923 33.578 32.600 0.091 0.000 1.713 247 M HN 0.607 nan 8.290 nan 0.000 0.455 248 K N 1.464 121.888 120.400 0.038 0.000 2.202 248 K HA 0.030 4.352 4.320 0.002 0.000 0.201 248 K C 0.374 176.990 176.600 0.027 0.000 1.051 248 K CA 0.753 57.057 56.287 0.028 0.000 0.977 248 K CB 0.497 33.011 32.500 0.023 0.000 0.792 248 K HN 0.667 nan 8.250 nan 0.000 0.469 249 Q N -0.368 119.449 119.800 0.028 0.000 2.501 249 Q HA 0.405 4.746 4.340 0.002 0.000 0.288 249 Q C -0.813 175.205 176.000 0.030 0.000 1.051 249 Q CA -0.653 55.166 55.803 0.026 0.000 0.788 249 Q CB 2.314 31.065 28.738 0.021 0.000 1.469 249 Q HN -0.081 nan 8.270 nan 0.000 0.416 250 T N -0.685 113.889 114.554 0.032 0.000 2.711 250 T HA 0.531 4.882 4.350 0.002 0.000 0.302 250 T C -0.999 173.722 174.700 0.035 0.000 1.373 250 T CA -0.751 61.370 62.100 0.036 0.000 1.000 250 T CB 1.026 69.924 68.868 0.050 0.000 1.483 250 T HN 0.549 nan 8.240 nan 0.000 0.499 251 I N 3.480 124.073 120.570 0.039 0.000 2.598 251 I HA 0.233 4.404 4.170 0.002 0.000 0.284 251 I C 1.147 177.294 176.117 0.049 0.000 1.140 251 I CA -0.305 61.018 61.300 0.037 0.000 1.420 251 I CB 0.759 38.778 38.000 0.032 0.000 1.387 251 I HN 0.626 nan 8.210 nan 0.000 0.553 252 S N 6.020 121.743 115.700 0.039 0.000 2.645 252 S HA 0.296 4.768 4.470 0.002 0.000 0.266 252 S C 1.109 175.741 174.600 0.053 0.000 1.258 252 S CA -0.782 57.445 58.200 0.044 0.000 0.990 252 S CB 1.668 64.888 63.200 0.033 0.000 0.967 252 S HN 0.726 nan 8.310 nan 0.000 0.556 253 R N 0.680 121.216 120.500 0.060 0.000 2.112 253 R HA -0.210 4.131 4.340 0.002 0.000 0.242 253 R C 2.219 178.547 176.300 0.045 0.000 1.137 253 R CA 2.171 58.312 56.100 0.069 0.000 0.944 253 R CB -0.582 29.756 30.300 0.064 0.000 0.857 253 R HN 0.927 nan 8.270 nan 0.000 0.435 254 E N -0.047 120.172 120.200 0.033 0.000 2.118 254 E HA -0.219 4.132 4.350 0.002 0.000 0.195 254 E C 1.780 178.388 176.600 0.013 0.000 0.992 254 E CA 1.554 57.967 56.400 0.022 0.000 0.804 254 E CB 0.096 29.807 29.700 0.019 0.000 0.741 254 E HN 0.479 nan 8.360 nan 0.000 0.458 255 E N 0.218 120.426 120.200 0.013 0.000 2.047 255 E HA -0.175 4.177 4.350 0.002 0.000 0.191 255 E C 2.290 178.880 176.600 -0.017 0.000 0.987 255 E CA 0.904 57.306 56.400 0.004 0.000 0.799 255 E CB -0.065 29.640 29.700 0.008 0.000 0.752 255 E HN 0.268 nan 8.360 nan 0.000 0.449 256 L N 0.883 122.095 121.223 -0.018 0.000 2.079 256 L HA -0.222 4.119 4.340 0.002 0.000 0.210 256 L C 2.440 179.252 176.870 -0.097 0.000 1.081 256 L CA 0.979 55.773 54.840 -0.078 0.000 0.752 256 L CB -0.381 41.661 42.059 -0.029 0.000 0.896 256 L HN 0.191 nan 8.230 nan 0.000 0.433 257 I N -0.271 120.277 120.570 -0.036 0.000 2.179 257 I HA -0.280 3.892 4.170 0.002 0.000 0.242 257 I C 2.772 178.877 176.117 -0.021 0.000 1.088 257 I CA 1.197 62.481 61.300 -0.026 0.000 1.357 257 I CB -0.472 37.532 38.000 0.006 0.000 1.051 257 I HN 0.213 nan 8.210 nan 0.000 0.409 258 A N 0.542 123.356 122.820 -0.009 0.000 1.972 258 A HA -0.207 4.114 4.320 0.002 0.000 0.219 258 A C 2.233 179.830 177.584 0.021 0.000 1.169 258 A CA 1.377 53.416 52.037 0.003 0.000 0.635 258 A CB -0.654 18.351 19.000 0.007 0.000 0.810 258 A HN 0.404 nan 8.150 nan 0.000 0.446 259 L N -0.377 120.851 121.223 0.008 0.000 2.109 259 L HA 0.065 4.406 4.340 0.002 0.000 0.207 259 L C 2.255 179.172 176.870 0.079 0.000 1.086 259 L CA 2.148 57.017 54.840 0.047 0.000 0.760 259 L CB -0.660 41.354 42.059 -0.074 0.000 0.910 259 L HN 0.265 nan 8.230 nan 0.000 0.437 260 G N -1.470 107.310 108.800 -0.032 0.000 2.494 260 G HA2 -0.135 3.826 3.960 0.002 0.000 0.216 260 G HA3 -0.135 3.826 3.960 0.002 0.000 0.216 260 G C 1.671 176.583 174.900 0.021 0.000 1.140 260 G CA 0.265 45.336 45.100 -0.048 0.000 0.801 260 G HN 0.287 nan 8.290 nan 0.000 0.536 261 K N -0.088 120.319 120.400 0.012 0.000 2.001 261 K HA -0.042 4.279 4.320 0.002 0.000 0.208 261 K C 2.642 179.235 176.600 -0.012 0.000 1.048 261 K CA 0.835 57.123 56.287 0.002 0.000 0.932 261 K CB -0.057 32.439 32.500 -0.006 0.000 0.715 261 K HN 0.002 nan 8.250 nan 0.000 0.437 262 R N 0.386 120.877 120.500 -0.014 0.000 2.091 262 R HA -0.107 4.234 4.340 0.002 0.000 0.238 262 R C 1.564 177.679 176.300 -0.308 0.000 1.136 262 R CA 1.591 57.600 56.100 -0.152 0.000 0.959 262 R CB -0.552 29.645 30.300 -0.172 0.000 0.856 262 R HN 0.136 nan 8.270 nan 0.000 0.437 263 F N -0.403 119.511 119.950 -0.060 0.000 2.773 263 F HA 0.257 4.785 4.527 0.002 0.000 0.304 263 F C 1.500 177.272 175.800 -0.047 0.000 1.129 263 F CA 0.631 58.597 58.000 -0.057 0.000 1.378 263 F CB -0.048 38.906 39.000 -0.076 0.000 1.095 263 F HN 0.270 nan 8.300 nan 0.000 0.565 264 G N 1.054 109.876 108.800 0.037 0.000 2.249 264 G HA2 -0.257 3.705 3.960 0.002 0.000 0.273 264 G HA3 -0.257 3.705 3.960 0.002 0.000 0.273 264 G C -0.094 174.829 174.900 0.037 0.000 1.036 264 G CA 0.279 45.391 45.100 0.020 0.000 0.824 264 G HN 0.236 nan 8.290 nan 0.000 0.504 265 V N -0.293 119.647 119.914 0.044 0.000 2.581 265 V HA 0.752 4.873 4.120 0.002 0.000 0.303 265 V C 0.609 176.705 176.094 0.002 0.000 1.041 265 V CA 0.152 62.466 62.300 0.022 0.000 0.907 265 V CB 2.139 33.969 31.823 0.011 0.000 0.994 265 V HN 0.309 nan 8.190 nan 0.000 0.442 266 T N 7.065 121.629 114.554 0.017 0.000 2.910 266 T HA 0.471 4.822 4.350 0.002 0.000 0.323 266 T C -2.568 172.161 174.700 0.049 0.000 1.091 266 T CA -1.308 60.809 62.100 0.028 0.000 0.960 266 T CB 0.676 69.568 68.868 0.040 0.000 1.024 266 T HN 0.448 nan 8.240 nan 0.000 0.509 267 P HA 0.237 nan 4.420 nan 0.000 0.275 267 P C -0.308 177.159 177.300 0.279 0.000 1.227 267 P CA -0.900 62.236 63.100 0.060 0.000 0.781 267 P CB 0.435 32.025 31.700 -0.184 0.000 0.906 268 L N 2.752 124.282 121.223 0.512 0.000 2.737 268 L HA -0.004 4.337 4.340 0.002 0.000 0.275 268 L C 1.492 178.551 176.870 0.315 0.000 1.179 268 L CA 0.507 55.578 54.840 0.385 0.000 0.970 268 L CB -0.729 41.544 42.059 0.356 0.000 1.268 268 L HN 0.581 nan 8.230 nan 0.000 0.485 269 A N 3.472 126.409 122.820 0.195 0.000 1.903 269 A HA -0.263 4.059 4.320 0.002 0.000 0.219 269 A C 2.221 179.883 177.584 0.129 0.000 1.191 269 A CA 2.281 54.406 52.037 0.147 0.000 0.638 269 A CB -1.023 18.037 19.000 0.100 0.000 0.823 269 A HN 1.017 nan 8.150 nan 0.000 0.451 270 S N -0.381 115.380 115.700 0.101 0.000 2.474 270 S HA 0.187 4.659 4.470 0.002 0.000 0.235 270 S C 1.678 176.304 174.600 0.043 0.000 0.997 270 S CA 1.075 59.313 58.200 0.062 0.000 0.949 270 S CB -0.431 62.797 63.200 0.046 0.000 0.766 270 S HN 0.999 nan 8.310 nan 0.000 0.517 271 A N 0.645 123.490 122.820 0.041 0.000 2.251 271 A HA 0.498 4.819 4.320 0.002 0.000 0.209 271 A C 1.223 178.883 177.584 0.127 0.000 1.187 271 A CA -0.064 51.952 52.037 -0.034 0.000 0.823 271 A CB -0.381 18.400 19.000 -0.365 0.000 0.846 271 A HN 0.547 nan 8.150 nan 0.000 0.486 272 L N -0.088 121.240 121.223 0.176 0.000 3.035 272 L HA 0.251 4.593 4.340 0.002 0.000 0.232 272 L C 1.766 178.703 176.870 0.111 0.000 1.341 272 L CA -0.041 54.910 54.840 0.185 0.000 1.177 272 L CB 0.264 42.437 42.059 0.190 0.000 1.555 272 L HN 0.380 nan 8.230 nan 0.000 0.473 273 A N 0.055 122.926 122.820 0.085 0.000 1.874 273 A HA 0.172 4.493 4.320 0.002 0.000 0.214 273 A C 0.783 178.401 177.584 0.057 0.000 1.189 273 A CA 1.116 53.189 52.037 0.060 0.000 0.615 273 A CB 0.356 19.380 19.000 0.040 0.000 0.830 273 A HN 0.316 nan 8.150 nan 0.000 0.443 274 L N 0.000 121.260 121.223 0.061 0.000 2.949 274 L HA 0.000 4.341 4.340 0.002 0.000 0.249 274 L CA 0.000 54.869 54.840 0.048 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502