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 1jnn_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVKPGASVRL ScSASGFNIK DTYMFWVKQR PEQGLDWIGR DATA SEQUENCE INPANGISKY DPRFQGKATL TADTSSNTAY LQLDNLTSED TAVYYcAIEK DATA SEQUENCE DLPWGQGTLV TVSVAKTTPP SVYPLAPGSA AQTNSMVXXT LGcLVKGYFP DATA SEQUENCE EPVTVXTWXX XXNSGSLSSG XVHTFPAVLQ SXXDLYTLSS SVTVPSSXXT DATA SEQUENCE WXPSETVTcN VAHPASSTKV DKKIXXVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.421 56.400 0.034 0.000 0.976 1 E CB 0.000 29.713 29.700 0.021 0.000 0.812 2 V N 0.412 120.360 119.914 0.058 0.000 2.313 2 V HA 0.489 4.609 4.120 0.000 0.000 0.252 2 V C -0.741 175.392 176.094 0.066 0.000 1.112 2 V CA -0.054 62.302 62.300 0.093 0.000 0.984 2 V CB -0.724 31.086 31.823 -0.022 0.000 1.157 2 V HN 0.641 nan 8.190 nan 0.000 0.493 3 Q N 3.959 123.847 119.800 0.146 0.000 2.482 3 Q HA 0.813 5.153 4.340 0.000 0.000 0.286 3 Q C -1.580 174.502 176.000 0.137 0.000 1.007 3 Q CA -0.916 54.951 55.803 0.107 0.000 0.801 3 Q CB 1.934 30.701 28.738 0.048 0.000 1.455 3 Q HN 0.423 nan 8.270 nan 0.000 0.398 4 L N 1.316 122.594 121.223 0.092 0.000 2.322 4 L HA 0.709 5.049 4.340 0.000 0.000 0.279 4 L C -0.602 176.270 176.870 0.003 0.000 1.036 4 L CA -0.414 54.452 54.840 0.044 0.000 0.807 4 L CB 1.722 43.783 42.059 0.003 0.000 1.226 4 L HN 0.761 nan 8.230 nan 0.000 0.433 5 Q N 2.049 121.836 119.800 -0.021 0.000 2.310 5 Q HA 0.464 4.804 4.340 0.000 0.000 0.270 5 Q C -1.287 174.683 176.000 -0.050 0.000 1.025 5 Q CA -0.397 55.390 55.803 -0.027 0.000 0.772 5 Q CB 1.583 30.307 28.738 -0.023 0.000 1.253 5 Q HN 0.583 nan 8.270 nan 0.000 0.450 6 Q N 1.077 120.849 119.800 -0.047 0.000 2.199 6 Q HA 0.536 4.876 4.340 0.000 0.000 0.232 6 Q C -0.135 175.844 176.000 -0.033 0.000 0.969 6 Q CA -0.619 55.153 55.803 -0.051 0.000 0.925 6 Q CB 1.342 30.049 28.738 -0.052 0.000 1.198 6 Q HN 0.887 nan 8.270 nan 0.000 0.494 7 S N -0.359 115.326 115.700 -0.025 0.000 2.598 7 S HA 0.279 4.750 4.470 0.000 0.000 0.256 7 S C 0.522 175.109 174.600 -0.021 0.000 1.350 7 S CA -0.510 57.671 58.200 -0.031 0.000 0.984 7 S CB 0.250 63.428 63.200 -0.037 0.000 0.930 7 S HN 0.697 nan 8.310 nan 0.000 0.577 8 G N -0.451 108.332 108.800 -0.028 0.000 2.606 8 G HA2 0.515 4.475 3.960 0.000 0.000 0.252 8 G HA3 0.515 4.475 3.960 0.000 0.000 0.252 8 G C 0.149 175.035 174.900 -0.023 0.000 1.206 8 G CA -0.466 44.616 45.100 -0.030 0.000 0.861 8 G HN 1.188 nan 8.290 nan 0.000 0.561 9 A N 0.463 123.265 122.820 -0.030 0.000 2.445 9 A HA 0.548 4.869 4.320 0.000 0.000 0.242 9 A C 0.434 178.002 177.584 -0.028 0.000 1.075 9 A CA -0.126 51.896 52.037 -0.025 0.000 0.777 9 A CB 0.194 19.168 19.000 -0.044 0.000 1.013 9 A HN 0.734 nan 8.150 nan 0.000 0.493 10 E N 1.013 121.208 120.200 -0.010 0.000 2.340 10 E HA 0.538 4.888 4.350 0.000 0.000 0.273 10 E C -1.786 174.817 176.600 0.004 0.000 0.891 10 E CA -0.948 55.448 56.400 -0.007 0.000 0.757 10 E CB 1.726 31.427 29.700 0.002 0.000 1.231 10 E HN 0.374 nan 8.360 nan 0.000 0.439 11 L N 2.533 123.759 121.223 0.005 0.000 2.280 11 L HA 0.365 4.705 4.340 0.000 0.000 0.287 11 L C -0.954 175.950 176.870 0.057 0.000 1.023 11 L CA -0.689 54.172 54.840 0.035 0.000 0.819 11 L CB 1.365 43.444 42.059 0.033 0.000 1.212 11 L HN 0.518 nan 8.230 nan 0.000 0.420 12 V N 2.425 122.384 119.914 0.075 0.000 2.656 12 V HA 0.672 4.792 4.120 0.000 0.000 0.307 12 V C -0.213 175.929 176.094 0.079 0.000 1.051 12 V CA -1.013 61.327 62.300 0.066 0.000 0.893 12 V CB 1.562 33.417 31.823 0.053 0.000 0.999 12 V HN 0.572 nan 8.190 nan 0.000 0.426 13 K N 4.081 124.520 120.400 0.065 0.000 2.276 13 K HA 0.385 4.705 4.320 0.000 0.000 0.259 13 K C -2.416 174.217 176.600 0.055 0.000 1.001 13 K CA -1.878 54.446 56.287 0.061 0.000 0.927 13 K CB 0.299 32.827 32.500 0.046 0.000 0.969 13 K HN 0.656 nan 8.250 nan 0.000 0.490 14 P HA 0.038 nan 4.420 nan 0.000 0.271 14 P C 0.575 177.898 177.300 0.037 0.000 1.216 14 P CA 0.383 63.513 63.100 0.049 0.000 0.776 14 P CB 0.788 32.515 31.700 0.046 0.000 0.881 15 G N 1.521 110.342 108.800 0.035 0.000 2.349 15 G HA2 -0.175 3.785 3.960 0.000 0.000 0.213 15 G HA3 -0.175 3.785 3.960 0.000 0.000 0.213 15 G C 0.491 175.403 174.900 0.020 0.000 1.044 15 G CA 0.192 45.308 45.100 0.026 0.000 0.633 15 G HN 0.843 nan 8.290 nan 0.000 0.506 16 A N 0.103 122.936 122.820 0.022 0.000 2.261 16 A HA 0.756 5.076 4.320 0.000 0.000 0.275 16 A C 0.724 178.313 177.584 0.008 0.000 1.246 16 A CA 1.353 53.399 52.037 0.015 0.000 0.810 16 A CB 0.266 19.277 19.000 0.018 0.000 1.168 16 A HN 1.299 nan 8.150 nan 0.000 0.506 17 S N -1.895 113.804 115.700 -0.001 0.000 2.570 17 S HA 0.622 5.092 4.470 0.000 0.000 0.286 17 S C -0.752 173.834 174.600 -0.022 0.000 1.099 17 S CA -0.118 58.073 58.200 -0.016 0.000 0.913 17 S CB 1.692 64.880 63.200 -0.021 0.000 1.085 17 S HN 1.541 nan 8.310 nan 0.000 0.480 18 V N 0.366 120.252 119.914 -0.048 0.000 2.735 18 V HA 0.733 4.853 4.120 0.000 0.000 0.310 18 V C -0.765 175.282 176.094 -0.078 0.000 1.061 18 V CA -1.034 61.233 62.300 -0.054 0.000 0.913 18 V CB 1.700 33.487 31.823 -0.060 0.000 1.005 18 V HN 0.851 nan 8.190 nan 0.000 0.428 19 R N 3.876 124.351 120.500 -0.041 0.000 2.275 19 R HA 0.657 4.997 4.340 0.000 0.000 0.326 19 R C -1.094 175.177 176.300 -0.048 0.000 0.973 19 R CA -0.589 55.503 56.100 -0.013 0.000 0.854 19 R CB 1.060 31.415 30.300 0.093 0.000 1.156 19 R HN 0.894 nan 8.270 nan 0.000 0.487 20 L N 3.269 124.429 121.223 -0.105 0.000 2.312 20 L HA 0.366 4.706 4.340 0.000 0.000 0.281 20 L C 0.063 176.896 176.870 -0.061 0.000 1.070 20 L CA -0.561 54.247 54.840 -0.054 0.000 0.805 20 L CB 1.714 43.778 42.059 0.009 0.000 1.174 20 L HN 0.648 nan 8.230 nan 0.000 0.434 21 S N 1.279 116.903 115.700 -0.126 0.000 2.520 21 S HA 0.260 4.730 4.470 0.000 0.000 0.324 21 S C -0.489 174.050 174.600 -0.102 0.000 1.069 21 S CA -0.835 57.183 58.200 -0.303 0.000 1.121 21 S CB 1.095 63.985 63.200 -0.516 0.000 0.971 21 S HN 0.671 nan 8.310 nan 0.000 0.463 22 c N 4.722 123.318 118.600 -0.008 0.000 2.225 22 c HA 0.640 5.210 4.570 0.000 0.000 0.328 22 c C 0.294 174.333 174.090 -0.084 0.000 1.187 22 c CA -0.345 55.936 56.329 -0.081 0.000 1.665 22 c CB -1.272 41.100 42.510 -0.229 0.000 2.253 22 c HN 0.880 nan 8.230 nan 0.000 0.497 23 S N 5.073 120.720 115.700 -0.088 0.000 2.438 23 S HA 0.646 5.116 4.470 0.000 0.000 0.293 23 S C 0.185 174.741 174.600 -0.074 0.000 1.141 23 S CA -0.406 57.746 58.200 -0.081 0.000 1.080 23 S CB 1.206 64.362 63.200 -0.072 0.000 0.978 23 S HN 1.091 nan 8.310 nan 0.000 0.479 24 A N 3.265 126.012 122.820 -0.122 0.000 2.310 24 A HA 0.747 5.067 4.320 0.000 0.000 0.299 24 A C 0.098 177.588 177.584 -0.158 0.000 1.147 24 A CA -0.593 51.364 52.037 -0.133 0.000 0.818 24 A CB 0.529 19.260 19.000 -0.449 0.000 1.096 24 A HN 0.673 nan 8.150 nan 0.000 0.495 25 S N -0.207 115.500 115.700 0.010 0.000 2.536 25 S HA 0.697 5.167 4.470 0.000 0.000 0.287 25 S C 0.702 175.398 174.600 0.160 0.000 1.101 25 S CA 0.111 58.324 58.200 0.021 0.000 0.950 25 S CB 1.705 64.923 63.200 0.031 0.000 1.056 25 S HN 2.278 nan 8.310 nan 0.000 0.481 26 G N 1.100 109.966 108.800 0.109 0.000 2.175 26 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 26 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 26 G C -0.216 174.859 174.900 0.292 0.000 0.982 26 G CA 0.665 45.870 45.100 0.175 0.000 0.641 26 G HN 1.323 nan 8.290 nan 0.000 0.527 27 F N -1.779 118.165 119.950 -0.010 0.000 2.955 27 F HA 0.773 5.300 4.527 -0.000 0.000 0.322 27 F C -1.268 174.527 175.800 -0.010 0.000 1.177 27 F CA -1.890 56.105 58.000 -0.009 0.000 0.897 27 F CB 0.726 39.721 39.000 -0.009 0.000 1.383 27 F HN 0.037 nan 8.300 nan 0.000 0.480 28 N N 1.525 120.174 118.700 -0.086 0.000 2.372 28 N HA 0.383 5.123 4.740 0.000 0.000 0.285 28 N C 0.712 176.134 175.510 -0.146 0.000 1.008 28 N CA -0.614 52.314 53.050 -0.203 0.000 0.880 28 N CB 1.741 40.191 38.487 -0.062 0.000 1.239 28 N HN 0.906 nan 8.380 nan 0.000 0.484 29 I N 1.889 122.306 120.570 -0.255 0.000 2.567 29 I HA -0.153 4.017 4.170 0.000 0.000 0.257 29 I C 1.785 177.883 176.117 -0.032 0.000 1.184 29 I CA 1.049 62.290 61.300 -0.099 0.000 1.451 29 I CB -0.131 37.802 38.000 -0.112 0.000 1.089 29 I HN 0.472 nan 8.210 nan 0.000 0.441 30 K N 0.729 121.101 120.400 -0.046 0.000 2.520 30 K HA -0.117 4.203 4.320 0.000 0.000 0.197 30 K C 0.246 176.822 176.600 -0.041 0.000 1.043 30 K CA 1.488 57.750 56.287 -0.042 0.000 0.944 30 K CB -0.298 32.180 32.500 -0.037 0.000 0.770 30 K HN 0.464 nan 8.250 nan 0.000 0.480 31 D N 1.390 121.787 120.400 -0.005 0.000 2.535 31 D HA 0.040 4.680 4.640 0.000 0.000 0.229 31 D C -0.375 175.944 176.300 0.031 0.000 1.238 31 D CA 0.163 54.166 54.000 0.005 0.000 0.824 31 D CB 1.177 42.000 40.800 0.038 0.000 1.045 31 D HN 0.340 nan 8.370 nan 0.000 0.500 32 T N -2.261 112.315 114.554 0.037 0.000 2.893 32 T HA 0.426 4.776 4.350 0.000 0.000 0.293 32 T C -0.691 174.041 174.700 0.054 0.000 1.027 32 T CA -0.677 61.481 62.100 0.097 0.000 0.988 32 T CB 1.746 70.758 68.868 0.240 0.000 1.043 32 T HN -0.103 nan 8.240 nan 0.000 0.461 33 Y N 2.068 122.436 120.300 0.114 0.000 2.383 33 Y HA 0.479 5.029 4.550 0.000 0.000 0.344 33 Y C 0.730 176.714 175.900 0.139 0.000 0.986 33 Y CA -0.817 57.360 58.100 0.129 0.000 1.175 33 Y CB 0.927 39.474 38.460 0.145 0.000 1.152 33 Y HN 0.439 nan 8.280 nan 0.000 0.511 34 M N 5.474 125.249 119.600 0.291 0.000 2.528 34 M HA 0.522 5.002 4.480 0.000 0.000 0.318 34 M C -1.040 175.394 176.300 0.223 0.000 1.195 34 M CA -0.765 54.615 55.300 0.133 0.000 1.000 34 M CB 1.643 34.283 32.600 0.068 0.000 1.615 34 M HN 0.593 nan 8.290 nan 0.000 0.469 35 F N -1.085 118.828 119.950 -0.062 0.000 2.741 35 F HA 0.803 5.330 4.527 0.000 0.000 0.313 35 F C -2.535 173.148 175.800 -0.194 0.000 1.153 35 F CA -1.404 56.537 58.000 -0.098 0.000 0.931 35 F CB 0.968 39.871 39.000 -0.162 0.000 1.335 35 F HN 0.497 nan 8.300 nan 0.000 0.460 36 W N 1.128 122.312 121.300 -0.194 0.000 2.882 36 W HA 0.811 5.471 4.660 0.000 0.000 0.345 36 W C -1.419 175.029 176.519 -0.119 0.000 1.125 36 W CA -1.198 56.011 57.345 -0.226 0.000 1.167 36 W CB 1.937 31.269 29.460 -0.214 0.000 1.431 36 W HN 0.458 nan 8.180 nan 0.000 0.543 37 V N 1.605 121.647 119.914 0.214 0.000 2.823 37 V HA 0.525 4.645 4.120 0.000 0.000 0.312 37 V C -0.536 175.747 176.094 0.314 0.000 1.072 37 V CA -1.533 60.931 62.300 0.273 0.000 0.937 37 V CB 1.880 33.940 31.823 0.395 0.000 1.013 37 V HN 0.437 nan 8.190 nan 0.000 0.430 38 K N 2.327 122.850 120.400 0.205 0.000 2.259 38 K HA 0.731 5.051 4.320 0.000 0.000 0.249 38 K C -1.083 175.579 176.600 0.104 0.000 0.942 38 K CA -0.642 55.688 56.287 0.072 0.000 0.816 38 K CB 1.910 34.399 32.500 -0.018 0.000 1.155 38 K HN 0.785 nan 8.250 nan 0.000 0.428 39 Q N 3.690 123.477 119.800 -0.021 0.000 2.334 39 Q HA 0.235 4.575 4.340 0.000 0.000 0.249 39 Q C -1.261 174.721 176.000 -0.030 0.000 0.909 39 Q CA -0.808 55.029 55.803 0.056 0.000 0.823 39 Q CB 1.114 29.953 28.738 0.168 0.000 1.353 39 Q HN 0.506 nan 8.270 nan 0.000 0.433 40 R N 3.198 123.708 120.500 0.017 0.000 2.615 40 R HA 0.348 4.688 4.340 0.000 0.000 0.270 40 R C -2.359 173.960 176.300 0.032 0.000 1.081 40 R CA -1.746 54.363 56.100 0.015 0.000 1.154 40 R CB 0.267 30.599 30.300 0.053 0.000 1.063 40 R HN 0.520 nan 8.270 nan 0.000 0.519 41 P HA -0.051 nan 4.420 nan 0.000 0.260 41 P C -0.392 176.942 177.300 0.056 0.000 1.185 41 P CA 0.868 63.999 63.100 0.052 0.000 0.763 41 P CB 0.219 31.958 31.700 0.065 0.000 0.776 42 E N -0.795 119.440 120.200 0.059 0.000 3.975 42 E HA -0.267 4.083 4.350 0.000 0.000 0.342 42 E C 0.487 177.121 176.600 0.058 0.000 0.677 42 E CA 0.942 57.376 56.400 0.057 0.000 1.238 42 E CB -0.883 28.849 29.700 0.052 0.000 1.665 42 E HN 0.552 nan 8.360 nan 0.000 0.429 43 Q N 0.027 119.865 119.800 0.063 0.000 2.204 43 Q HA 0.533 4.873 4.340 0.000 0.000 0.175 43 Q C 0.889 176.939 176.000 0.083 0.000 1.020 43 Q CA 0.506 56.352 55.803 0.071 0.000 1.078 43 Q CB 0.181 28.964 28.738 0.075 0.000 1.228 43 Q HN 0.168 nan 8.270 nan 0.000 0.550 44 G N -0.368 108.490 108.800 0.096 0.000 2.537 44 G HA2 0.524 4.484 3.960 0.000 0.000 0.297 44 G HA3 0.524 4.484 3.960 0.000 0.000 0.297 44 G C -0.712 174.278 174.900 0.150 0.000 1.310 44 G CA -0.707 44.460 45.100 0.112 0.000 1.027 44 G HN 0.299 nan 8.290 nan 0.000 0.505 45 L N 1.204 122.531 121.223 0.173 0.000 2.278 45 L HA 0.274 4.614 4.340 0.000 0.000 0.287 45 L C -0.755 176.273 176.870 0.263 0.000 1.072 45 L CA -0.620 54.364 54.840 0.240 0.000 0.819 45 L CB 0.947 43.167 42.059 0.269 0.000 1.176 45 L HN 0.307 nan 8.230 nan 0.000 0.435 46 D N 2.362 122.929 120.400 0.278 0.000 2.217 46 D HA 0.166 4.806 4.640 0.000 0.000 0.243 46 D C -0.771 175.734 176.300 0.342 0.000 1.054 46 D CA -0.267 53.929 54.000 0.327 0.000 0.838 46 D CB 1.705 42.716 40.800 0.351 0.000 1.162 46 D HN 0.311 nan 8.370 nan 0.000 0.472 47 W N 3.409 124.824 121.300 0.192 0.000 2.322 47 W HA 0.280 4.940 4.660 0.000 0.000 0.307 47 W C 0.427 177.027 176.519 0.135 0.000 1.220 47 W CA -0.357 57.068 57.345 0.134 0.000 1.210 47 W CB 0.437 29.936 29.460 0.064 0.000 1.223 47 W HN 0.415 nan 8.180 nan 0.000 0.511 48 I N 4.694 125.084 120.570 -0.300 0.000 2.628 48 I HA 0.312 4.482 4.170 0.000 0.000 0.255 48 I C 1.430 177.221 176.117 -0.543 0.000 1.119 48 I CA 0.815 61.865 61.300 -0.417 0.000 1.448 48 I CB -0.375 37.346 38.000 -0.465 0.000 1.133 48 I HN 0.579 nan 8.210 nan 0.000 0.438 49 G N 0.282 108.315 108.800 -1.279 0.000 2.500 49 G HA2 0.563 4.523 3.960 0.000 0.000 0.299 49 G HA3 0.563 4.523 3.960 0.000 0.000 0.299 49 G C -1.520 172.580 174.900 -1.333 0.000 1.242 49 G CA -0.579 43.655 45.100 -1.443 0.000 0.859 49 G HN 0.067 nan 8.290 nan 0.000 0.481 50 R N -1.166 119.000 120.500 -0.556 0.000 2.664 50 R HA 0.674 5.014 4.340 0.000 0.000 0.266 50 R C -2.184 174.125 176.300 0.015 0.000 1.046 50 R CA -0.698 55.374 56.100 -0.046 0.000 0.885 50 R CB 1.933 32.375 30.300 0.236 0.000 1.254 50 R HN 0.999 nan 8.270 nan 0.000 0.465 51 I N 1.761 122.451 120.570 0.200 0.000 2.918 51 I HA 0.414 4.585 4.170 0.000 0.000 0.301 51 I C -2.006 174.294 176.117 0.305 0.000 1.312 51 I CA -0.810 60.611 61.300 0.201 0.000 1.007 51 I CB 2.493 40.550 38.000 0.096 0.000 1.281 51 I HN 0.670 nan 8.210 nan 0.000 0.440 52 N N 6.696 125.502 118.700 0.177 0.000 2.524 52 N HA 0.444 5.184 4.740 0.000 0.000 0.261 52 N C -2.399 173.092 175.510 -0.031 0.000 0.998 52 N CA -2.094 50.910 53.050 -0.077 0.000 0.915 52 N CB 2.274 40.638 38.487 -0.204 0.000 1.187 52 N HN 0.324 nan 8.380 nan 0.000 0.507 53 P HA -0.136 nan 4.420 nan 0.000 0.216 53 P C 1.062 178.345 177.300 -0.027 0.000 1.153 53 P CA 1.492 64.585 63.100 -0.011 0.000 0.858 53 P CB 0.330 32.023 31.700 -0.011 0.000 0.789 54 A N 0.753 123.541 122.820 -0.053 0.000 1.859 54 A HA -0.303 4.017 4.320 0.000 0.000 0.218 54 A C 2.005 179.573 177.584 -0.026 0.000 1.209 54 A CA 2.960 54.970 52.037 -0.045 0.000 0.639 54 A CB -1.682 17.280 19.000 -0.062 0.000 0.835 54 A HN 0.384 nan 8.150 nan 0.000 0.450 55 N N -2.756 115.932 118.700 -0.020 0.000 2.432 55 N HA 0.330 5.070 4.740 0.000 0.000 0.174 55 N C 1.097 176.614 175.510 0.011 0.000 1.037 55 N CA 1.460 54.509 53.050 -0.001 0.000 0.892 55 N CB -0.323 38.170 38.487 0.010 0.000 1.049 55 N HN 1.165 nan 8.380 nan 0.000 0.442 56 G N 0.460 109.272 108.800 0.020 0.000 2.134 56 G HA2 -0.195 3.765 3.960 0.000 0.000 0.209 56 G HA3 -0.195 3.765 3.960 0.000 0.000 0.209 56 G C -0.187 174.754 174.900 0.068 0.000 0.993 56 G CA 0.071 45.193 45.100 0.036 0.000 0.669 56 G HN 0.556 nan 8.290 nan 0.000 0.519 57 I N 0.897 121.520 120.570 0.087 0.000 2.322 57 I HA 0.607 4.777 4.170 0.000 0.000 0.292 57 I C 0.445 176.658 176.117 0.159 0.000 1.060 57 I CA -0.239 61.134 61.300 0.120 0.000 1.309 57 I CB 0.937 39.008 38.000 0.118 0.000 1.415 57 I HN 0.206 nan 8.210 nan 0.000 0.492 58 S N 5.829 121.639 115.700 0.182 0.000 2.475 58 S HA 0.571 5.041 4.470 0.000 0.000 0.298 58 S C -0.364 174.393 174.600 0.263 0.000 1.119 58 S CA -1.091 57.203 58.200 0.157 0.000 1.085 58 S CB 2.186 65.429 63.200 0.072 0.000 1.028 58 S HN 0.515 nan 8.310 nan 0.000 0.489 59 K N 1.840 122.325 120.400 0.141 0.000 2.182 59 K HA 0.513 4.833 4.320 0.000 0.000 0.262 59 K C -1.461 175.263 176.600 0.207 0.000 0.957 59 K CA -0.386 56.076 56.287 0.292 0.000 0.842 59 K CB 1.360 34.027 32.500 0.278 0.000 1.099 59 K HN 0.730 nan 8.250 nan 0.000 0.438 60 Y N -0.508 119.919 120.300 0.211 0.000 2.602 60 Y HA 0.210 4.760 4.550 0.000 0.000 0.342 60 Y C 0.288 176.411 175.900 0.372 0.000 1.029 60 Y CA -1.289 56.946 58.100 0.224 0.000 1.080 60 Y CB 1.039 39.580 38.460 0.134 0.000 1.284 60 Y HN 0.484 nan 8.280 nan 0.000 0.485 61 D N 2.099 122.879 120.400 0.634 0.000 2.312 61 D HA 0.173 4.813 4.640 0.000 0.000 0.252 61 D C -1.926 174.540 176.300 0.276 0.000 1.150 61 D CA -1.735 52.565 54.000 0.499 0.000 0.870 61 D CB 1.873 43.055 40.800 0.637 0.000 1.153 61 D HN 0.217 nan 8.370 nan 0.000 0.457 62 P HA -0.204 nan 4.420 nan 0.000 0.220 62 P C 1.211 178.480 177.300 -0.050 0.000 1.155 62 P CA 1.426 64.555 63.100 0.048 0.000 0.880 62 P CB 0.208 31.921 31.700 0.022 0.000 0.790 63 R N -1.797 118.587 120.500 -0.192 0.000 2.103 63 R HA -0.153 4.187 4.340 0.000 0.000 0.242 63 R C 1.800 177.793 176.300 -0.513 0.000 1.142 63 R CA 1.621 57.443 56.100 -0.463 0.000 0.960 63 R CB -0.780 29.029 30.300 -0.818 0.000 0.858 63 R HN 0.291 nan 8.270 nan 0.000 0.439 64 F N 0.162 120.187 119.950 0.125 0.000 2.749 64 F HA 0.123 4.651 4.527 0.000 0.000 0.300 64 F C 2.302 178.145 175.800 0.071 0.000 1.103 64 F CA -0.133 57.935 58.000 0.113 0.000 1.342 64 F CB -0.284 38.805 39.000 0.148 0.000 1.098 64 F HN -0.114 nan 8.300 nan 0.000 0.586 65 Q N 0.854 120.737 119.800 0.140 0.000 2.118 65 Q HA -0.197 4.144 4.340 0.000 0.000 0.211 65 Q C 2.403 178.355 176.000 -0.080 0.000 0.998 65 Q CA 1.974 57.755 55.803 -0.037 0.000 0.872 65 Q CB -0.882 27.831 28.738 -0.043 0.000 0.925 65 Q HN 0.521 nan 8.270 nan 0.000 0.414 66 G N 0.652 109.438 108.800 -0.024 0.000 2.776 66 G HA2 -0.175 3.785 3.960 0.000 0.000 0.209 66 G HA3 -0.175 3.785 3.960 0.000 0.000 0.209 66 G C 1.188 176.083 174.900 -0.008 0.000 1.145 66 G CA 1.088 46.172 45.100 -0.027 0.000 0.791 66 G HN 0.475 nan 8.290 nan 0.000 0.530 67 K N -2.106 118.311 120.400 0.028 0.000 2.590 67 K HA 0.566 4.886 4.320 0.000 0.000 0.218 67 K C 0.607 177.220 176.600 0.020 0.000 1.536 67 K CA 0.124 56.430 56.287 0.031 0.000 1.013 67 K CB 0.575 33.117 32.500 0.070 0.000 1.265 67 K HN 0.096 nan 8.250 nan 0.000 0.603 68 A N 1.279 124.141 122.820 0.070 0.000 2.312 68 A HA 0.638 4.958 4.320 0.000 0.000 0.326 68 A C -0.783 176.881 177.584 0.132 0.000 1.172 68 A CA -0.396 51.683 52.037 0.070 0.000 0.821 68 A CB 0.989 20.088 19.000 0.166 0.000 1.166 68 A HN 0.202 nan 8.150 nan 0.000 0.493 69 T N 3.106 117.704 114.554 0.074 0.000 3.078 69 T HA 0.380 4.730 4.350 0.000 0.000 0.328 69 T C -0.917 173.796 174.700 0.021 0.000 0.987 69 T CA -0.339 61.846 62.100 0.142 0.000 1.049 69 T CB 0.363 69.225 68.868 -0.010 0.000 1.011 69 T HN 0.342 nan 8.240 nan 0.000 0.463 70 L N 4.313 125.578 121.223 0.070 0.000 2.313 70 L HA 0.554 4.894 4.340 0.000 0.000 0.282 70 L C 0.906 177.767 176.870 -0.015 0.000 1.092 70 L CA 0.272 55.021 54.840 -0.152 0.000 0.831 70 L CB 0.385 42.269 42.059 -0.292 0.000 1.159 70 L HN 0.832 nan 8.230 nan 0.000 0.442 71 T N 0.821 115.360 114.554 -0.025 0.000 2.912 71 T HA 0.936 5.286 4.350 0.000 0.000 0.299 71 T C -0.657 174.058 174.700 0.025 0.000 1.052 71 T CA -0.817 61.270 62.100 -0.021 0.000 0.996 71 T CB 2.037 70.844 68.868 -0.101 0.000 1.070 71 T HN 0.695 nan 8.240 nan 0.000 0.465 72 A N 2.506 125.334 122.820 0.014 0.000 2.427 72 A HA 0.768 5.088 4.320 0.000 0.000 0.298 72 A C -1.149 176.436 177.584 0.001 0.000 1.036 72 A CA -0.979 51.092 52.037 0.057 0.000 0.701 72 A CB 1.281 20.330 19.000 0.082 0.000 1.250 72 A HN 1.090 nan 8.150 nan 0.000 0.412 73 D N 0.642 121.050 120.400 0.014 0.000 2.362 73 D HA 0.505 5.145 4.640 0.000 0.000 0.247 73 D C 0.716 177.017 176.300 0.001 0.000 1.050 73 D CA -0.114 53.877 54.000 -0.014 0.000 0.839 73 D CB 1.459 42.236 40.800 -0.037 0.000 1.283 73 D HN 0.215 nan 8.370 nan 0.000 0.477 74 T N 0.300 114.844 114.554 -0.017 0.000 2.985 74 T HA -0.138 4.212 4.350 0.000 0.000 0.266 74 T C 1.963 176.646 174.700 -0.028 0.000 1.076 74 T CA 0.792 62.875 62.100 -0.029 0.000 1.135 74 T CB -0.462 68.386 68.868 -0.032 0.000 0.890 74 T HN 0.574 nan 8.240 nan 0.000 0.480 75 S N 2.738 118.427 115.700 -0.018 0.000 2.407 75 S HA -0.166 4.304 4.470 0.000 0.000 0.235 75 S C 1.838 176.429 174.600 -0.015 0.000 1.036 75 S CA 1.478 59.669 58.200 -0.015 0.000 1.013 75 S CB -0.612 62.582 63.200 -0.010 0.000 0.820 75 S HN 0.677 nan 8.310 nan 0.000 0.476 76 S N -0.255 115.441 115.700 -0.007 0.000 2.960 76 S HA 0.367 4.837 4.470 0.000 0.000 0.256 76 S C 0.371 174.950 174.600 -0.034 0.000 1.017 76 S CA -0.084 58.108 58.200 -0.013 0.000 1.144 76 S CB -0.654 62.555 63.200 0.014 0.000 1.109 76 S HN 0.527 nan 8.310 nan 0.000 0.638 77 N N 0.837 119.507 118.700 -0.049 0.000 2.809 77 N HA -0.140 4.600 4.740 0.000 0.000 0.244 77 N C -0.914 174.565 175.510 -0.051 0.000 1.018 77 N CA 1.383 54.375 53.050 -0.097 0.000 0.917 77 N CB -1.427 36.933 38.487 -0.211 0.000 1.130 77 N HN 0.519 nan 8.380 nan 0.000 0.591 78 T N 1.115 115.688 114.554 0.030 0.000 2.738 78 T HA 0.420 4.770 4.350 0.000 0.000 0.293 78 T C 0.490 175.320 174.700 0.217 0.000 0.913 78 T CA 0.046 62.184 62.100 0.064 0.000 1.103 78 T CB 1.259 70.171 68.868 0.073 0.000 0.880 78 T HN 0.302 nan 8.240 nan 0.000 0.526 79 A N 4.022 126.944 122.820 0.169 0.000 2.327 79 A HA 0.701 5.022 4.320 0.000 0.000 0.283 79 A C -0.943 176.903 177.584 0.437 0.000 1.127 79 A CA -0.507 51.722 52.037 0.321 0.000 0.810 79 A CB 0.339 19.504 19.000 0.274 0.000 1.066 79 A HN 0.741 nan 8.150 nan 0.000 0.492 80 Y N 0.044 120.432 120.300 0.146 0.000 2.598 80 Y HA 0.673 5.223 4.550 0.000 0.000 0.340 80 Y C -0.373 175.340 175.900 -0.312 0.000 1.038 80 Y CA -1.288 56.819 58.100 0.011 0.000 1.100 80 Y CB 2.074 40.505 38.460 -0.049 0.000 1.281 80 Y HN 0.572 nan 8.280 nan 0.000 0.488 81 L N 2.157 123.139 121.223 -0.402 0.000 2.491 81 L HA 0.480 4.820 4.340 0.000 0.000 0.267 81 L C -1.300 175.313 176.870 -0.428 0.000 0.971 81 L CA -0.680 53.675 54.840 -0.808 0.000 0.857 81 L CB 1.799 42.771 42.059 -1.811 0.000 1.226 81 L HN 0.734 nan 8.230 nan 0.000 0.408 82 Q N 4.099 123.735 119.800 -0.273 0.000 2.290 82 Q HA 0.679 5.019 4.340 0.000 0.000 0.259 82 Q C -1.607 174.283 176.000 -0.184 0.000 0.941 82 Q CA -0.494 55.206 55.803 -0.172 0.000 0.912 82 Q CB 1.421 30.103 28.738 -0.094 0.000 1.244 82 Q HN 0.814 nan 8.270 nan 0.000 0.441 83 L N 4.476 125.596 121.223 -0.173 0.000 2.316 83 L HA 0.426 4.766 4.340 0.000 0.000 0.280 83 L C -0.849 175.980 176.870 -0.068 0.000 1.006 83 L CA -0.692 54.063 54.840 -0.141 0.000 0.836 83 L CB 1.408 43.342 42.059 -0.208 0.000 1.221 83 L HN 0.596 nan 8.230 nan 0.000 0.418 84 D N 2.956 123.333 120.400 -0.040 0.000 2.225 84 D HA 0.090 4.730 4.640 0.000 0.000 0.249 84 D C 0.246 176.547 176.300 0.003 0.000 1.052 84 D CA -0.309 53.680 54.000 -0.019 0.000 0.909 84 D CB 1.260 42.046 40.800 -0.023 0.000 1.186 84 D HN 0.375 nan 8.370 nan 0.000 0.431 85 N N 1.425 120.129 118.700 0.007 0.000 2.614 85 N HA -0.201 4.539 4.740 0.000 0.000 0.276 85 N C -1.047 174.483 175.510 0.034 0.000 1.119 85 N CA 0.243 53.304 53.050 0.018 0.000 0.742 85 N CB -0.967 37.530 38.487 0.017 0.000 0.900 85 N HN 0.422 nan 8.380 nan 0.000 0.549 86 L N 1.313 122.559 121.223 0.038 0.000 2.360 86 L HA 0.262 4.602 4.340 0.000 0.000 0.276 86 L C 1.360 178.270 176.870 0.066 0.000 1.121 86 L CA 0.011 54.886 54.840 0.059 0.000 0.845 86 L CB 0.770 42.864 42.059 0.058 0.000 1.143 86 L HN 0.480 nan 8.230 nan 0.000 0.452 87 T N -1.828 112.774 114.554 0.081 0.000 2.926 87 T HA 0.283 4.633 4.350 0.000 0.000 0.289 87 T C 0.997 175.751 174.700 0.091 0.000 1.054 87 T CA -0.699 61.447 62.100 0.076 0.000 1.015 87 T CB 1.625 70.534 68.868 0.069 0.000 1.167 87 T HN 0.421 nan 8.240 nan 0.000 0.526 88 S N 0.946 116.694 115.700 0.081 0.000 2.387 88 S HA -0.139 4.331 4.470 0.000 0.000 0.230 88 S C 1.742 176.398 174.600 0.094 0.000 1.035 88 S CA 1.340 59.593 58.200 0.087 0.000 1.014 88 S CB -0.480 62.762 63.200 0.071 0.000 0.836 88 S HN 0.862 nan 8.310 nan 0.000 0.466 89 E N 1.428 121.684 120.200 0.093 0.000 2.510 89 E HA -0.098 4.252 4.350 0.000 0.000 0.202 89 E C 0.256 176.938 176.600 0.136 0.000 1.072 89 E CA 0.600 57.063 56.400 0.104 0.000 0.883 89 E CB -0.273 29.487 29.700 0.099 0.000 0.818 89 E HN 0.566 nan 8.360 nan 0.000 0.548 90 D N 0.947 121.436 120.400 0.147 0.000 2.423 90 D HA 0.001 4.641 4.640 0.000 0.000 0.212 90 D C 0.019 176.421 176.300 0.170 0.000 1.060 90 D CA 0.243 54.365 54.000 0.204 0.000 0.872 90 D CB 0.296 41.232 40.800 0.227 0.000 1.012 90 D HN -0.015 nan 8.370 nan 0.000 0.503 91 T N 2.089 116.716 114.554 0.123 0.000 2.708 91 T HA 0.338 4.688 4.350 0.000 0.000 0.271 91 T C 0.215 174.916 174.700 0.001 0.000 0.985 91 T CA 0.186 62.340 62.100 0.091 0.000 1.229 91 T CB 0.176 69.108 68.868 0.105 0.000 0.934 91 T HN 0.149 nan 8.240 nan 0.000 0.522 92 A N 3.286 126.034 122.820 -0.121 0.000 2.511 92 A HA 0.658 4.978 4.320 0.000 0.000 0.293 92 A C -1.108 176.201 177.584 -0.459 0.000 1.098 92 A CA -0.767 51.093 52.037 -0.295 0.000 0.643 92 A CB 1.032 19.794 19.000 -0.398 0.000 1.302 92 A HN 0.470 nan 8.150 nan 0.000 0.446 93 V N 1.496 121.157 119.914 -0.421 0.000 2.348 93 V HA 0.376 4.496 4.120 0.000 0.000 0.270 93 V C -1.249 174.528 176.094 -0.527 0.000 1.037 93 V CA 0.029 62.083 62.300 -0.409 0.000 0.872 93 V CB 0.017 31.645 31.823 -0.325 0.000 1.002 93 V HN 0.615 nan 8.190 nan 0.000 0.464 94 Y N 4.732 124.929 120.300 -0.171 0.000 2.326 94 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 94 Y C -0.080 175.741 175.900 -0.130 0.000 1.023 94 Y CA -0.374 57.706 58.100 -0.033 0.000 1.143 94 Y CB 0.880 39.416 38.460 0.127 0.000 1.183 94 Y HN 0.511 nan 8.280 nan 0.000 0.485 95 Y N 1.476 121.914 120.300 0.232 0.000 2.457 95 Y HA 0.519 5.069 4.550 0.000 0.000 0.333 95 Y C -0.021 175.624 175.900 -0.425 0.000 1.119 95 Y CA -0.909 57.203 58.100 0.021 0.000 1.143 95 Y CB 1.556 40.175 38.460 0.264 0.000 1.230 95 Y HN 0.623 nan 8.280 nan 0.000 0.469 96 c N 2.421 120.713 118.600 -0.514 0.000 2.456 96 c HA 0.976 5.546 4.570 0.000 0.000 0.325 96 c C -0.449 173.126 174.090 -0.858 0.000 1.217 96 c CA -0.166 55.478 56.329 -1.143 0.000 1.687 96 c CB -0.530 41.317 42.510 -1.104 0.000 2.270 96 c HN 0.930 nan 8.230 nan 0.000 0.499 97 A N 4.909 127.050 122.820 -1.131 0.000 2.599 97 A HA 0.817 5.137 4.320 0.000 0.000 0.290 97 A C -1.230 175.817 177.584 -0.894 0.000 1.101 97 A CA -0.397 50.958 52.037 -1.137 0.000 0.674 97 A CB 1.019 18.767 19.000 -2.086 0.000 1.277 97 A HN 1.691 nan 8.150 nan 0.000 0.419 98 I N -1.465 118.793 120.570 -0.520 0.000 2.646 98 I HA 0.573 4.743 4.170 0.000 0.000 0.299 98 I C -0.351 175.754 176.117 -0.019 0.000 1.036 98 I CA -0.470 60.717 61.300 -0.189 0.000 1.074 98 I CB 2.209 40.181 38.000 -0.047 0.000 1.258 98 I HN 0.750 nan 8.210 nan 0.000 0.430 99 E N 5.691 126.007 120.200 0.193 0.000 2.975 99 E HA 0.100 4.450 4.350 0.000 0.000 0.301 99 E C -0.533 176.167 176.600 0.165 0.000 1.554 99 E CA 0.117 56.686 56.400 0.281 0.000 1.716 99 E CB 0.092 29.980 29.700 0.313 0.000 1.365 99 E HN 0.393 nan 8.360 nan 0.000 0.469 100 K N -0.167 120.296 120.400 0.104 0.000 2.305 100 K HA 0.150 4.470 4.320 0.000 0.000 0.268 100 K C -0.802 175.826 176.600 0.047 0.000 1.034 100 K CA -0.770 55.549 56.287 0.054 0.000 0.879 100 K CB 1.224 33.720 32.500 -0.007 0.000 1.506 100 K HN -0.130 nan 8.250 nan 0.000 0.425 101 D N 1.689 122.096 120.400 0.012 0.000 2.652 101 D HA 0.118 4.758 4.640 0.000 0.000 0.247 101 D C -0.693 175.599 176.300 -0.013 0.000 1.232 101 D CA 0.433 54.440 54.000 0.012 0.000 0.863 101 D CB -0.266 40.532 40.800 -0.003 0.000 1.023 101 D HN 0.072 nan 8.370 nan 0.000 0.474 102 L N 2.242 123.452 121.223 -0.021 0.000 2.319 102 L HA 0.292 4.632 4.340 0.000 0.000 0.281 102 L C -1.951 174.941 176.870 0.037 0.000 1.005 102 L CA -1.874 52.934 54.840 -0.052 0.000 0.828 102 L CB 1.402 43.349 42.059 -0.187 0.000 1.227 102 L HN -0.181 nan 8.230 nan 0.000 0.415 103 P HA -0.143 nan 4.420 nan 0.000 0.263 103 P C -0.479 176.933 177.300 0.187 0.000 1.168 103 P CA -0.053 63.101 63.100 0.091 0.000 0.759 103 P CB 0.234 31.938 31.700 0.007 0.000 0.782 104 W N 2.220 123.436 121.300 -0.141 0.000 1.900 104 W HA 0.307 4.967 4.660 -0.000 0.000 0.357 104 W C 1.391 177.850 176.519 -0.101 0.000 1.390 104 W CA 0.165 57.409 57.345 -0.168 0.000 1.428 104 W CB -0.958 28.367 29.460 -0.224 0.000 1.295 104 W HN 0.427 nan 8.180 nan 0.000 0.666 105 G N 0.164 109.074 108.800 0.183 0.000 2.562 105 G HA2 0.219 4.179 3.960 0.000 0.000 0.275 105 G HA3 0.219 4.179 3.960 0.000 0.000 0.275 105 G C 0.637 175.682 174.900 0.242 0.000 1.196 105 G CA -0.455 44.712 45.100 0.111 0.000 0.908 105 G HN 0.508 nan 8.290 nan 0.000 0.524 106 Q N 0.096 119.982 119.800 0.143 0.000 2.500 106 Q HA 0.145 4.485 4.340 0.000 0.000 0.213 106 Q C 0.882 176.980 176.000 0.163 0.000 0.974 106 Q CA 0.905 56.802 55.803 0.158 0.000 0.918 106 Q CB -0.585 28.193 28.738 0.067 0.000 0.980 106 Q HN 1.739 nan 8.270 nan 0.000 0.505 107 G N 0.451 109.309 108.800 0.097 0.000 2.767 107 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 107 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 107 G C -0.794 174.024 174.900 -0.137 0.000 1.213 107 G CA -0.120 44.824 45.100 -0.260 0.000 0.803 107 G HN 0.240 nan 8.290 nan 0.000 0.603 108 T N 2.373 116.876 114.554 -0.085 0.000 2.791 108 T HA 0.521 4.871 4.350 0.000 0.000 0.288 108 T C 0.505 175.224 174.700 0.031 0.000 0.999 108 T CA -0.373 61.732 62.100 0.009 0.000 0.952 108 T CB 1.503 70.424 68.868 0.088 0.000 0.938 108 T HN 0.991 nan 8.240 nan 0.000 0.444 109 L N 4.998 126.216 121.223 -0.009 0.000 2.313 109 L HA 0.540 4.880 4.340 0.000 0.000 0.282 109 L C -0.777 176.128 176.870 0.057 0.000 1.092 109 L CA -0.266 54.569 54.840 -0.008 0.000 0.831 109 L CB 0.382 42.417 42.059 -0.040 0.000 1.159 109 L HN 0.372 nan 8.230 nan 0.000 0.442 110 V N 4.578 124.567 119.914 0.126 0.000 2.294 110 V HA 0.234 4.354 4.120 0.000 0.000 0.272 110 V C 0.280 176.446 176.094 0.119 0.000 1.027 110 V CA -0.351 62.051 62.300 0.170 0.000 0.823 110 V CB 1.036 33.073 31.823 0.358 0.000 1.030 110 V HN 0.811 nan 8.190 nan 0.000 0.457 111 T N 5.058 119.656 114.554 0.073 0.000 2.891 111 T HA 0.281 4.631 4.350 0.000 0.000 0.315 111 T C 0.106 174.883 174.700 0.127 0.000 1.054 111 T CA -0.114 62.038 62.100 0.086 0.000 0.958 111 T CB 0.606 69.484 68.868 0.017 0.000 1.008 111 T HN 0.344 nan 8.240 nan 0.000 0.521 112 V N 4.132 124.131 119.914 0.141 0.000 2.427 112 V HA 0.566 4.686 4.120 0.000 0.000 0.268 112 V C 0.512 176.702 176.094 0.159 0.000 1.046 112 V CA -0.022 62.359 62.300 0.135 0.000 0.970 112 V CB 0.611 32.507 31.823 0.121 0.000 1.001 112 V HN 0.868 nan 8.190 nan 0.000 0.476 113 S N 3.243 119.042 115.700 0.165 0.000 2.636 113 S HA 0.498 4.968 4.470 0.000 0.000 0.266 113 S C 0.080 174.754 174.600 0.123 0.000 1.147 113 S CA -0.186 58.113 58.200 0.165 0.000 0.815 113 S CB 1.970 65.349 63.200 0.298 0.000 1.119 113 S HN 0.203 nan 8.310 nan 0.000 0.470 114 V N 1.350 121.302 119.914 0.064 0.000 3.621 114 V HA 0.463 4.583 4.120 0.000 0.000 0.263 114 V C 1.220 177.325 176.094 0.018 0.000 1.272 114 V CA 0.556 62.878 62.300 0.038 0.000 1.080 114 V CB -0.394 31.433 31.823 0.007 0.000 0.816 114 V HN 0.931 nan 8.190 nan 0.000 0.451 115 A N 1.487 124.275 122.820 -0.053 0.000 2.522 115 A HA 0.464 4.784 4.320 0.000 0.000 0.256 115 A C 0.726 178.363 177.584 0.089 0.000 1.086 115 A CA 0.590 52.533 52.037 -0.158 0.000 0.763 115 A CB -0.504 18.023 19.000 -0.788 0.000 1.024 115 A HN 0.527 nan 8.150 nan 0.000 0.502 116 K N 2.422 122.869 120.400 0.079 0.000 2.355 116 K HA 0.442 4.762 4.320 0.000 0.000 0.270 116 K C 0.428 177.176 176.600 0.247 0.000 1.003 116 K CA 0.318 56.689 56.287 0.140 0.000 0.957 116 K CB -0.270 32.280 32.500 0.084 0.000 0.939 116 K HN 0.820 nan 8.250 nan 0.000 0.482 117 T N 2.565 117.259 114.554 0.234 0.000 2.888 117 T HA 0.352 4.702 4.350 0.000 0.000 0.301 117 T C 0.350 175.188 174.700 0.231 0.000 1.001 117 T CA 0.650 62.903 62.100 0.255 0.000 1.147 117 T CB 0.023 68.961 68.868 0.117 0.000 0.931 117 T HN 0.811 nan 8.240 nan 0.000 0.541 118 T N 2.194 116.938 114.554 0.316 0.000 2.916 118 T HA 0.573 4.923 4.350 0.000 0.000 0.298 118 T C -3.131 171.760 174.700 0.319 0.000 1.031 118 T CA -2.123 60.133 62.100 0.259 0.000 0.993 118 T CB 2.186 71.186 68.868 0.220 0.000 1.045 118 T HN 0.229 nan 8.240 nan 0.000 0.454 119 P HA 0.336 nan 4.420 nan 0.000 0.280 119 P C -2.647 174.700 177.300 0.077 0.000 1.244 119 P CA -1.752 61.472 63.100 0.207 0.000 0.784 119 P CB 0.273 32.049 31.700 0.127 0.000 0.913 120 P HA 0.101 nan 4.420 nan 0.000 0.276 120 P C -0.506 176.734 177.300 -0.099 0.000 1.230 120 P CA -0.010 63.058 63.100 -0.053 0.000 0.776 120 P CB 0.554 32.062 31.700 -0.320 0.000 0.888 121 S N 1.934 117.563 115.700 -0.119 0.000 2.422 121 S HA 0.243 4.713 4.470 0.000 0.000 0.298 121 S C 0.144 174.473 174.600 -0.451 0.000 1.118 121 S CA -0.678 57.337 58.200 -0.309 0.000 1.083 121 S CB 0.802 63.777 63.200 -0.376 0.000 0.971 121 S HN 0.446 nan 8.310 nan 0.000 0.478 122 V N 5.755 125.433 119.914 -0.392 0.000 2.439 122 V HA 0.550 4.670 4.120 0.000 0.000 0.282 122 V C -1.689 174.199 176.094 -0.344 0.000 1.039 122 V CA -0.311 61.816 62.300 -0.287 0.000 0.913 122 V CB 0.515 32.228 31.823 -0.183 0.000 0.983 122 V HN 0.764 nan 8.190 nan 0.000 0.460 123 Y N 7.353 127.665 120.300 0.019 0.000 2.364 123 Y HA 0.611 5.161 4.550 0.000 0.000 0.340 123 Y C -2.181 173.744 175.900 0.043 0.000 0.975 123 Y CA -2.849 55.269 58.100 0.031 0.000 1.089 123 Y CB 2.105 40.590 38.460 0.043 0.000 1.192 123 Y HN 0.519 nan 8.280 nan 0.000 0.454 124 P HA 0.255 nan 4.420 nan 0.000 0.286 124 P C -0.964 176.437 177.300 0.169 0.000 1.269 124 P CA -0.173 63.025 63.100 0.164 0.000 0.787 124 P CB 1.418 33.194 31.700 0.126 0.000 0.920 125 L N 3.110 124.446 121.223 0.190 0.000 2.283 125 L HA 0.609 4.949 4.340 0.000 0.000 0.281 125 L C 0.469 177.421 176.870 0.136 0.000 1.033 125 L CA -0.567 54.366 54.840 0.155 0.000 0.848 125 L CB 1.099 43.260 42.059 0.169 0.000 1.226 125 L HN 0.403 nan 8.230 nan 0.000 0.429 126 A N 5.570 128.449 122.820 0.098 0.000 2.350 126 A HA 0.879 5.199 4.320 0.000 0.000 0.324 126 A C -2.381 175.235 177.584 0.053 0.000 1.118 126 A CA -1.397 50.685 52.037 0.076 0.000 0.783 126 A CB 0.939 19.981 19.000 0.071 0.000 1.236 126 A HN 0.470 nan 8.150 nan 0.000 0.457 127 P HA 0.081 nan 4.420 nan 0.000 0.266 127 P C 0.636 177.951 177.300 0.024 0.000 1.195 127 P CA 0.310 63.428 63.100 0.029 0.000 0.768 127 P CB 0.613 32.327 31.700 0.023 0.000 0.838 128 G N 1.313 110.124 108.800 0.018 0.000 3.414 128 G HA2 0.160 4.120 3.960 0.000 0.000 0.258 128 G HA3 0.160 4.120 3.960 0.000 0.000 0.258 128 G C -0.087 174.820 174.900 0.011 0.000 1.348 128 G CA -0.296 44.812 45.100 0.014 0.000 1.319 128 G HN 0.583 nan 8.290 nan 0.000 0.555 129 S N -2.037 113.671 115.700 0.013 0.000 3.772 129 S HA 0.073 4.543 4.470 0.000 0.000 0.595 129 S C 0.152 174.757 174.600 0.008 0.000 0.670 129 S CA 0.063 58.269 58.200 0.011 0.000 1.415 129 S CB -1.695 61.511 63.200 0.009 0.000 0.866 129 S HN 1.756 nan 8.310 nan 0.000 0.842 130 A N 1.451 124.276 122.820 0.008 0.000 2.475 130 A HA 0.928 5.248 4.320 0.000 0.000 0.301 130 A C 0.296 177.884 177.584 0.006 0.000 1.059 130 A CA -0.218 51.823 52.037 0.006 0.000 0.710 130 A CB 1.317 20.321 19.000 0.007 0.000 1.288 130 A HN 2.058 nan 8.150 nan 0.000 0.408 131 A N 2.211 125.034 122.820 0.004 0.000 2.701 131 A HA 0.241 4.561 4.320 0.000 0.000 0.290 131 A C 1.355 178.941 177.584 0.003 0.000 1.534 131 A CA 0.589 52.628 52.037 0.004 0.000 1.137 131 A CB -0.370 18.631 19.000 0.003 0.000 1.032 131 A HN 0.829 nan 8.150 nan 0.000 0.580 132 Q N 1.696 121.498 119.800 0.004 0.000 2.119 132 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 132 Q C 0.389 176.389 176.000 0.000 0.000 0.972 132 Q CA 1.290 57.094 55.803 0.003 0.000 0.847 132 Q CB -1.307 27.434 28.738 0.004 0.000 0.903 132 Q HN 0.498 nan 8.270 nan 0.000 0.433 133 T N 3.620 118.174 114.554 0.001 0.000 2.734 133 T HA 0.151 4.501 4.350 0.000 0.000 0.269 133 T C -0.120 174.580 174.700 -0.001 0.000 0.964 133 T CA 0.566 62.666 62.100 -0.000 0.000 1.226 133 T CB -0.627 68.241 68.868 0.000 0.000 0.910 133 T HN 0.463 nan 8.240 nan 0.000 0.534 134 N N 2.401 121.099 118.700 -0.003 0.000 3.354 134 N HA 0.111 4.851 4.740 0.000 0.000 0.196 134 N C 0.524 176.031 175.510 -0.005 0.000 1.486 134 N CA 0.271 53.320 53.050 -0.003 0.000 0.768 134 N CB -0.038 38.448 38.487 -0.002 0.000 1.625 134 N HN 0.311 nan 8.380 nan 0.000 0.636 135 S N 0.590 116.286 115.700 -0.006 0.000 4.024 135 S HA -0.313 4.157 4.470 0.000 0.000 0.420 135 S C 0.069 174.662 174.600 -0.012 0.000 1.771 135 S CA 1.955 60.150 58.200 -0.008 0.000 4.062 135 S CB -0.929 62.266 63.200 -0.007 0.000 0.800 135 S HN 0.702 nan 8.310 nan 0.000 0.459 136 M N 0.444 120.036 119.600 -0.013 0.000 2.550 136 M HA 0.638 5.118 4.480 0.000 0.000 0.292 136 M C -0.366 175.922 176.300 -0.020 0.000 1.221 136 M CA -0.581 54.706 55.300 -0.021 0.000 0.873 136 M CB 2.468 35.052 32.600 -0.026 0.000 1.727 136 M HN 0.381 nan 8.290 nan 0.000 0.459 141 L N 1.625 122.800 121.223 -0.079 0.000 2.286 141 L HA 1.066 5.406 4.340 0.000 0.000 0.265 141 L C 0.848 177.727 176.870 0.015 0.000 1.012 141 L CA -0.580 54.256 54.840 -0.007 0.000 0.818 141 L CB 1.509 43.579 42.059 0.018 0.000 1.337 141 L HN 0.801 nan 8.230 nan 0.000 0.438 142 G N -1.628 107.304 108.800 0.220 0.000 2.687 142 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 142 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 142 G C -2.161 173.062 174.900 0.538 0.000 1.420 142 G CA -0.447 44.908 45.100 0.425 0.000 0.796 142 G HN 0.631 nan 8.290 nan 0.000 0.485 143 c N 0.611 119.501 118.600 0.483 0.000 2.482 143 c HA 0.714 5.284 4.570 0.000 0.000 0.317 143 c C -0.669 173.551 174.090 0.217 0.000 1.197 143 c CA -0.712 55.752 56.329 0.225 0.000 1.432 143 c CB 0.728 43.195 42.510 -0.071 0.000 2.062 143 c HN 0.680 nan 8.230 nan 0.000 0.471 144 L N 7.053 128.396 121.223 0.201 0.000 2.318 144 L HA 0.630 4.970 4.340 0.000 0.000 0.277 144 L C -0.928 176.061 176.870 0.199 0.000 1.008 144 L CA -0.012 54.959 54.840 0.218 0.000 0.846 144 L CB 1.156 43.353 42.059 0.229 0.000 1.220 144 L HN 0.498 nan 8.230 nan 0.000 0.423 145 V N 5.698 125.706 119.914 0.156 0.000 2.383 145 V HA 0.499 4.619 4.120 0.000 0.000 0.275 145 V C -0.027 176.203 176.094 0.226 0.000 1.036 145 V CA -0.521 61.845 62.300 0.111 0.000 0.889 145 V CB 1.261 33.106 31.823 0.037 0.000 0.985 145 V HN 0.863 nan 8.190 nan 0.000 0.459 146 K N 2.330 122.853 120.400 0.206 0.000 2.509 146 K HA 0.845 5.165 4.320 0.000 0.000 0.266 146 K C 0.235 176.951 176.600 0.192 0.000 0.987 146 K CA -0.341 56.081 56.287 0.224 0.000 0.868 146 K CB 1.829 34.455 32.500 0.211 0.000 1.421 146 K HN 1.105 nan 8.250 nan 0.000 0.444 147 G N 0.596 109.475 108.800 0.132 0.000 2.256 147 G HA2 -0.237 3.723 3.960 0.000 0.000 0.272 147 G HA3 -0.237 3.723 3.960 0.000 0.000 0.272 147 G C -0.789 174.206 174.900 0.158 0.000 1.076 147 G CA 0.808 45.975 45.100 0.113 0.000 0.882 147 G HN 0.954 nan 8.290 nan 0.000 0.497 148 Y N -2.137 118.214 120.300 0.084 0.000 2.576 148 Y HA 0.874 5.424 4.550 0.000 0.000 0.346 148 Y C -0.752 175.249 175.900 0.169 0.000 1.018 148 Y CA -2.778 55.337 58.100 0.024 0.000 1.050 148 Y CB 1.685 39.998 38.460 -0.245 0.000 1.280 148 Y HN 0.526 nan 8.280 nan 0.000 0.474 149 F N 3.805 123.864 119.950 0.182 0.000 2.672 149 F HA 0.686 5.213 4.527 0.000 0.000 0.311 149 F C -3.136 172.842 175.800 0.296 0.000 1.113 149 F CA -1.817 56.258 58.000 0.125 0.000 0.996 149 F CB 2.610 41.688 39.000 0.128 0.000 1.286 149 F HN 0.472 nan 8.300 nan 0.000 0.441 150 P HA 0.265 nan 4.420 nan 0.000 0.292 150 P C -1.198 175.854 177.300 -0.413 0.000 1.304 150 P CA -0.402 62.019 63.100 -1.133 0.000 0.848 150 P CB 1.664 32.594 31.700 -1.283 0.000 1.260 151 E N 0.553 120.414 120.200 -0.564 0.000 2.418 151 E HA 0.135 4.485 4.350 0.000 0.000 0.261 151 E C -1.691 174.825 176.600 -0.139 0.000 1.070 151 E CA -0.610 55.622 56.400 -0.279 0.000 0.931 151 E CB 0.031 29.583 29.700 -0.248 0.000 0.954 151 E HN 0.418 nan 8.360 nan 0.000 0.439 152 P HA 0.444 nan 4.420 nan 0.000 0.330 152 P C -0.942 176.343 177.300 -0.025 0.000 1.274 152 P CA -0.522 62.557 63.100 -0.034 0.000 0.802 152 P CB 1.582 33.264 31.700 -0.030 0.000 1.384 153 V N -2.055 117.810 119.914 -0.081 0.000 3.202 153 V HA 0.596 4.716 4.120 0.000 0.000 0.306 153 V C -1.477 174.549 176.094 -0.113 0.000 1.283 153 V CA -0.448 61.751 62.300 -0.168 0.000 1.065 153 V CB 2.208 33.755 31.823 -0.460 0.000 1.079 153 V HN 0.686 nan 8.190 nan 0.000 0.448 154 T N 2.068 116.545 114.554 -0.128 0.000 2.949 154 T HA 0.656 5.006 4.350 0.000 0.000 0.300 154 T C -0.792 173.831 174.700 -0.128 0.000 0.988 154 T CA -0.254 61.787 62.100 -0.099 0.000 0.993 154 T CB 1.337 70.158 68.868 -0.079 0.000 0.984 154 T HN 0.547 nan 8.240 nan 0.000 0.442 164 S N 0.222 115.929 115.700 0.013 0.000 3.524 164 S HA -0.104 4.366 4.470 0.000 0.000 0.377 164 S C 1.399 176.007 174.600 0.012 0.000 0.949 164 S CA 1.518 59.716 58.200 -0.003 0.000 1.264 164 S CB -1.416 61.779 63.200 -0.009 0.000 0.918 164 S HN 1.085 nan 8.310 nan 0.000 0.517 165 G N -0.336 108.480 108.800 0.028 0.000 2.245 165 G HA2 -0.392 3.568 3.960 0.000 0.000 0.264 165 G HA3 -0.392 3.568 3.960 0.000 0.000 0.264 165 G C 1.061 175.983 174.900 0.037 0.000 0.985 165 G CA 0.883 46.001 45.100 0.031 0.000 0.625 165 G HN 0.892 nan 8.290 nan 0.000 0.536 166 S N -0.039 115.687 115.700 0.043 0.000 2.348 166 S HA 0.082 4.552 4.470 0.000 0.000 0.221 166 S C 1.229 175.853 174.600 0.040 0.000 1.033 166 S CA 0.889 59.111 58.200 0.036 0.000 1.010 166 S CB -0.117 63.106 63.200 0.038 0.000 0.891 166 S HN 0.484 nan 8.310 nan 0.000 0.442 167 L N 2.202 123.471 121.223 0.077 0.000 2.363 167 L HA 0.233 4.573 4.340 0.000 0.000 0.286 167 L C 0.618 177.517 176.870 0.050 0.000 1.106 167 L CA -0.355 54.519 54.840 0.058 0.000 0.859 167 L CB 0.813 42.929 42.059 0.094 0.000 1.223 167 L HN 0.191 nan 8.230 nan 0.000 0.446 168 S N 0.313 116.011 115.700 -0.003 0.000 2.694 168 S HA 0.053 4.523 4.470 0.000 0.000 0.225 168 S C 0.817 175.374 174.600 -0.071 0.000 1.012 168 S CA -0.207 57.982 58.200 -0.018 0.000 0.896 168 S CB 0.374 63.564 63.200 -0.015 0.000 0.838 168 S HN 0.579 nan 8.310 nan 0.000 0.604 169 S N 1.320 116.972 115.700 -0.080 0.000 2.560 169 S HA 0.481 4.951 4.470 0.000 0.000 0.284 169 S C 0.774 175.267 174.600 -0.179 0.000 1.327 169 S CA 0.430 58.563 58.200 -0.110 0.000 1.055 169 S CB 0.013 63.165 63.200 -0.080 0.000 0.868 169 S HN 0.855 nan 8.310 nan 0.000 0.506 173 H N 1.210 120.199 119.070 -0.135 0.000 2.823 173 H HA 0.659 5.215 4.556 0.000 0.000 0.332 173 H C -0.566 174.511 175.328 -0.418 0.000 0.980 173 H CA -0.433 55.435 56.048 -0.301 0.000 1.286 173 H CB 1.944 31.471 29.762 -0.391 0.000 1.541 173 H HN 0.613 nan 8.280 nan 0.000 0.521 174 T N 4.013 118.417 114.554 -0.249 0.000 2.797 174 T HA 0.340 4.691 4.350 0.000 0.000 0.279 174 T C -0.423 174.100 174.700 -0.295 0.000 0.991 174 T CA -0.681 61.314 62.100 -0.175 0.000 0.979 174 T CB 0.488 69.354 68.868 -0.002 0.000 0.943 174 T HN 0.227 nan 8.240 nan 0.000 0.444 175 F N 2.832 122.865 119.950 0.138 0.000 2.408 175 F HA 0.402 4.929 4.527 0.000 0.000 0.344 175 F C -2.035 173.833 175.800 0.113 0.000 1.112 175 F CA -2.914 55.152 58.000 0.110 0.000 1.096 175 F CB 0.569 39.626 39.000 0.095 0.000 1.129 175 F HN 0.304 nan 8.300 nan 0.000 0.486 176 P HA 0.028 nan 4.420 nan 0.000 0.254 176 P C -0.299 177.132 177.300 0.220 0.000 1.186 176 P CA 0.046 63.268 63.100 0.203 0.000 0.868 176 P CB -0.069 31.729 31.700 0.162 0.000 0.856 177 A N 3.790 126.763 122.820 0.254 0.000 2.639 177 A HA 0.066 4.386 4.320 0.000 0.000 0.229 177 A C 0.233 177.931 177.584 0.190 0.000 1.062 177 A CA 0.433 52.634 52.037 0.274 0.000 0.761 177 A CB -0.025 19.215 19.000 0.399 0.000 0.988 177 A HN 0.370 nan 8.150 nan 0.000 0.510 178 V N 3.488 123.444 119.914 0.070 0.000 2.487 178 V HA 0.318 4.438 4.120 0.000 0.000 0.298 178 V C 0.403 176.321 176.094 -0.293 0.000 1.028 178 V CA -0.528 61.723 62.300 -0.081 0.000 0.860 178 V CB 1.412 33.209 31.823 -0.042 0.000 0.991 178 V HN 0.828 nan 8.190 nan 0.000 0.427 179 L N 4.123 125.046 121.223 -0.501 0.000 2.467 179 L HA 0.374 4.714 4.340 0.000 0.000 0.270 179 L C 0.008 176.699 176.870 -0.299 0.000 1.205 179 L CA 0.408 54.866 54.840 -0.637 0.000 0.828 179 L CB 0.720 42.435 42.059 -0.574 0.000 1.101 179 L HN 0.711 nan 8.230 nan 0.000 0.479 180 Q N 2.226 121.883 119.800 -0.239 0.000 2.507 180 Q HA 0.231 4.571 4.340 0.000 0.000 0.242 180 Q C -0.633 175.299 176.000 -0.113 0.000 0.911 180 Q CA -0.335 55.386 55.803 -0.136 0.000 1.019 180 Q CB 1.996 30.677 28.738 -0.096 0.000 1.523 180 Q HN 0.908 nan 8.270 nan 0.000 0.459 185 L N 0.512 121.693 121.223 -0.070 0.000 2.319 185 L HA 0.608 4.948 4.340 0.000 0.000 0.267 185 L C -0.618 176.266 176.870 0.023 0.000 1.011 185 L CA -1.006 53.871 54.840 0.062 0.000 0.818 185 L CB 1.310 43.383 42.059 0.024 0.000 1.316 185 L HN -0.096 nan 8.230 nan 0.000 0.432 186 Y N -0.717 119.411 120.300 -0.287 0.000 2.602 186 Y HA 0.592 5.142 4.550 0.000 0.000 0.330 186 Y C 0.011 175.707 175.900 -0.340 0.000 1.114 186 Y CA -0.691 57.171 58.100 -0.397 0.000 1.182 186 Y CB 2.471 40.491 38.460 -0.733 0.000 1.305 186 Y HN 0.386 nan 8.280 nan 0.000 0.502 187 T N 2.781 117.347 114.554 0.020 0.000 3.032 187 T HA 0.510 4.860 4.350 0.000 0.000 0.312 187 T C -1.637 173.177 174.700 0.190 0.000 1.078 187 T CA -0.608 61.559 62.100 0.111 0.000 1.028 187 T CB 1.285 70.199 68.868 0.077 0.000 1.091 187 T HN 0.522 nan 8.240 nan 0.000 0.457 188 L N 2.443 123.829 121.223 0.272 0.000 2.376 188 L HA 0.926 5.266 4.340 0.000 0.000 0.258 188 L C -1.096 175.937 176.870 0.271 0.000 1.013 188 L CA -0.433 54.580 54.840 0.288 0.000 0.822 188 L CB 2.106 44.363 42.059 0.330 0.000 1.388 188 L HN 0.849 nan 8.230 nan 0.000 0.413 189 S N 0.943 116.846 115.700 0.340 0.000 2.579 189 S HA 0.786 5.256 4.470 0.000 0.000 0.272 189 S C -1.110 173.762 174.600 0.452 0.000 1.141 189 S CA -0.703 57.719 58.200 0.370 0.000 0.843 189 S CB 1.720 65.128 63.200 0.348 0.000 1.122 189 S HN 0.702 nan 8.310 nan 0.000 0.468 190 S N 0.514 116.467 115.700 0.421 0.000 2.540 190 S HA 0.839 5.309 4.470 0.000 0.000 0.275 190 S C -0.864 174.071 174.600 0.558 0.000 1.123 190 S CA -0.280 58.183 58.200 0.439 0.000 0.907 190 S CB 1.429 64.912 63.200 0.472 0.000 1.081 190 S HN 1.471 nan 8.310 nan 0.000 0.476 191 S N 1.885 117.782 115.700 0.329 0.000 2.638 191 S HA 0.898 5.368 4.470 0.000 0.000 0.302 191 S C -0.958 173.424 174.600 -0.363 0.000 1.096 191 S CA -0.776 57.479 58.200 0.091 0.000 0.953 191 S CB 1.572 64.885 63.200 0.188 0.000 1.107 191 S HN 1.279 nan 8.310 nan 0.000 0.503 192 V N 0.734 120.298 119.914 -0.584 0.000 2.777 192 V HA 0.624 4.744 4.120 0.000 0.000 0.306 192 V C -1.223 174.641 176.094 -0.383 0.000 1.112 192 V CA -0.176 61.689 62.300 -0.725 0.000 0.917 192 V CB 2.141 33.143 31.823 -1.368 0.000 1.018 192 V HN 1.088 nan 8.190 nan 0.000 0.426 193 T N 6.656 121.050 114.554 -0.267 0.000 2.929 193 T HA 0.510 4.860 4.350 0.000 0.000 0.331 193 T C -0.365 174.251 174.700 -0.140 0.000 1.120 193 T CA -0.166 61.843 62.100 -0.151 0.000 0.973 193 T CB 0.587 69.406 68.868 -0.083 0.000 1.036 193 T HN 0.997 nan 8.240 nan 0.000 0.502 194 V N 2.743 122.582 119.914 -0.125 0.000 2.547 194 V HA 0.676 4.796 4.120 0.000 0.000 0.299 194 V C -2.774 173.286 176.094 -0.056 0.000 1.040 194 V CA -3.360 58.886 62.300 -0.091 0.000 0.913 194 V CB 1.204 32.975 31.823 -0.085 0.000 0.992 194 V HN 0.367 nan 8.190 nan 0.000 0.449 195 P HA 0.104 nan 4.420 nan 0.000 0.267 195 P C 0.957 178.245 177.300 -0.021 0.000 1.201 195 P CA 0.396 63.480 63.100 -0.028 0.000 0.775 195 P CB 0.496 32.182 31.700 -0.023 0.000 0.854 196 S N -0.354 115.337 115.700 -0.015 0.000 2.440 196 S HA -0.096 4.375 4.470 0.000 0.000 0.238 196 S C 0.850 175.446 174.600 -0.007 0.000 1.010 196 S CA 1.027 59.221 58.200 -0.010 0.000 0.972 196 S CB -0.611 62.585 63.200 -0.007 0.000 0.774 196 S HN 0.560 nan 8.310 nan 0.000 0.501 204 S N -0.900 114.807 115.700 0.012 0.000 2.387 204 S HA -0.025 4.445 4.470 0.000 0.000 0.226 204 S C 1.015 175.622 174.600 0.013 0.000 1.026 204 S CA 0.886 59.093 58.200 0.011 0.000 0.972 204 S CB 0.337 63.541 63.200 0.007 0.000 0.814 204 S HN 0.317 nan 8.310 nan 0.000 0.477 205 E N 1.102 121.311 120.200 0.014 0.000 3.188 205 E HA 0.545 4.895 4.350 0.000 0.000 0.262 205 E C -0.725 175.891 176.600 0.026 0.000 1.341 205 E CA -0.142 56.269 56.400 0.018 0.000 1.140 205 E CB 0.847 30.556 29.700 0.016 0.000 1.306 205 E HN 0.287 nan 8.360 nan 0.000 0.694 206 T N -0.180 114.393 114.554 0.032 0.000 2.848 206 T HA 0.624 4.974 4.350 0.000 0.000 0.285 206 T C -1.222 173.515 174.700 0.063 0.000 0.995 206 T CA -0.707 61.419 62.100 0.043 0.000 0.970 206 T CB 1.092 69.982 68.868 0.036 0.000 0.976 206 T HN 0.140 nan 8.240 nan 0.000 0.441 207 V N 2.512 122.479 119.914 0.089 0.000 2.569 207 V HA 0.799 4.919 4.120 0.000 0.000 0.301 207 V C -0.247 175.964 176.094 0.194 0.000 1.044 207 V CA -0.584 61.805 62.300 0.148 0.000 0.874 207 V CB 1.995 33.904 31.823 0.143 0.000 1.002 207 V HN 1.017 nan 8.190 nan 0.000 0.424 208 T N 3.671 118.342 114.554 0.195 0.000 2.956 208 T HA 0.478 4.828 4.350 0.000 0.000 0.312 208 T C -0.451 174.228 174.700 -0.035 0.000 1.151 208 T CA -0.343 61.821 62.100 0.105 0.000 1.024 208 T CB 1.281 70.166 68.868 0.028 0.000 1.140 208 T HN 1.137 nan 8.240 nan 0.000 0.473 209 c N 4.036 122.427 118.600 -0.349 0.000 2.398 209 c HA 0.863 5.433 4.570 0.000 0.000 0.364 209 c C -0.321 173.517 174.090 -0.421 0.000 1.219 209 c CA -0.634 55.221 56.329 -0.790 0.000 2.312 209 c CB -0.717 40.891 42.510 -1.504 0.000 2.428 209 c HN 0.939 nan 8.230 nan 0.000 0.564 210 N N 1.875 120.343 118.700 -0.386 0.000 2.448 210 N HA 0.519 5.259 4.740 0.000 0.000 0.279 210 N C -1.123 174.243 175.510 -0.240 0.000 1.025 210 N CA -0.512 52.395 53.050 -0.237 0.000 0.898 210 N CB 1.899 40.291 38.487 -0.159 0.000 1.303 210 N HN 0.760 nan 8.380 nan 0.000 0.495 211 V N 1.255 121.042 119.914 -0.211 0.000 2.459 211 V HA 0.873 4.993 4.120 0.000 0.000 0.295 211 V C -0.777 175.224 176.094 -0.156 0.000 1.029 211 V CA -0.580 61.600 62.300 -0.200 0.000 0.874 211 V CB 1.005 32.694 31.823 -0.223 0.000 0.985 211 V HN 0.822 nan 8.190 nan 0.000 0.438 212 A N 5.265 128.003 122.820 -0.137 0.000 2.331 212 A HA 0.622 4.942 4.320 0.000 0.000 0.320 212 A C -0.640 176.906 177.584 -0.065 0.000 1.138 212 A CA -0.498 51.482 52.037 -0.094 0.000 0.790 212 A CB 0.655 19.606 19.000 -0.081 0.000 1.206 212 A HN 1.080 nan 8.150 nan 0.000 0.470 213 H N 4.413 123.374 119.070 -0.181 0.000 2.645 213 H HA 0.270 4.827 4.556 0.000 0.000 0.257 213 H C -2.197 173.051 175.328 -0.133 0.000 1.269 213 H CA -2.058 53.871 56.048 -0.199 0.000 1.409 213 H CB 1.329 30.951 29.762 -0.234 0.000 1.434 213 H HN 0.402 nan 8.280 nan 0.000 0.505 214 P HA -0.232 nan 4.420 nan 0.000 0.215 214 P C 1.454 178.566 177.300 -0.313 0.000 1.163 214 P CA 2.176 65.152 63.100 -0.207 0.000 0.894 214 P CB 0.158 31.771 31.700 -0.145 0.000 0.791 215 A N -0.600 121.921 122.820 -0.498 0.000 2.084 215 A HA -0.189 4.131 4.320 0.000 0.000 0.221 215 A C 1.908 179.269 177.584 -0.372 0.000 1.161 215 A CA 2.296 54.066 52.037 -0.445 0.000 0.653 215 A CB -1.216 17.499 19.000 -0.475 0.000 0.802 215 A HN 0.391 nan 8.150 nan 0.000 0.457 216 S N -3.283 112.157 115.700 -0.433 0.000 2.701 216 S HA 0.341 4.811 4.470 0.000 0.000 0.242 216 S C 0.605 175.137 174.600 -0.113 0.000 1.025 216 S CA 0.651 58.741 58.200 -0.182 0.000 1.016 216 S CB 0.110 63.278 63.200 -0.053 0.000 0.977 216 S HN 0.695 nan 8.310 nan 0.000 0.546 217 S N 1.034 116.650 115.700 -0.140 0.000 3.358 217 S HA -0.149 4.321 4.470 0.000 0.000 0.309 217 S C 0.236 174.799 174.600 -0.063 0.000 1.247 217 S CA 1.285 59.431 58.200 -0.090 0.000 0.961 217 S CB -2.204 60.957 63.200 -0.066 0.000 1.074 217 S HN 0.798 nan 8.310 nan 0.000 0.625 218 T N 2.142 116.664 114.554 -0.054 0.000 2.837 218 T HA 0.553 4.903 4.350 0.000 0.000 0.285 218 T C 0.018 174.698 174.700 -0.034 0.000 0.984 218 T CA -0.372 61.711 62.100 -0.027 0.000 1.049 218 T CB 1.516 70.388 68.868 0.006 0.000 0.947 218 T HN 0.171 nan 8.240 nan 0.000 0.472 219 K N 1.334 121.706 120.400 -0.046 0.000 2.426 219 K HA 0.801 5.121 4.320 0.000 0.000 0.251 219 K C -1.557 175.002 176.600 -0.068 0.000 0.941 219 K CA -0.940 55.310 56.287 -0.062 0.000 0.808 219 K CB 2.867 35.332 32.500 -0.059 0.000 1.265 219 K HN 0.367 nan 8.250 nan 0.000 0.432 220 V N 1.304 121.166 119.914 -0.088 0.000 2.969 220 V HA 0.368 4.488 4.120 0.000 0.000 0.304 220 V C -2.078 173.953 176.094 -0.104 0.000 1.192 220 V CA -0.581 61.666 62.300 -0.090 0.000 0.962 220 V CB 2.308 34.073 31.823 -0.097 0.000 1.045 220 V HN 0.748 nan 8.190 nan 0.000 0.428 221 D N 4.522 124.872 120.400 -0.084 0.000 2.462 221 D HA 0.495 5.135 4.640 0.000 0.000 0.245 221 D C -0.812 175.449 176.300 -0.064 0.000 1.122 221 D CA -0.261 53.689 54.000 -0.082 0.000 0.864 221 D CB 1.184 41.948 40.800 -0.059 0.000 1.098 221 D HN 0.366 nan 8.370 nan 0.000 0.541 222 K N 2.482 122.838 120.400 -0.074 0.000 2.339 222 K HA 0.271 4.591 4.320 0.000 0.000 0.264 222 K C 0.031 176.622 176.600 -0.014 0.000 0.986 222 K CA -0.792 55.473 56.287 -0.038 0.000 0.866 222 K CB 1.859 34.336 32.500 -0.038 0.000 1.103 222 K HN 0.140 nan 8.250 nan 0.000 0.441 223 K N 3.878 124.284 120.400 0.010 0.000 2.416 223 K HA 0.160 4.480 4.320 0.000 0.000 0.283 223 K C 0.609 177.247 176.600 0.062 0.000 1.037 223 K CA -0.204 56.103 56.287 0.034 0.000 0.995 223 K CB 0.502 33.020 32.500 0.030 0.000 0.938 223 K HN 0.450 nan 8.250 nan 0.000 0.475 228 P HA 0.359 nan 4.420 nan 0.000 0.270 228 P C -0.314 177.005 177.300 0.032 0.000 1.221 228 P CA -0.090 63.031 63.100 0.035 0.000 0.788 228 P CB 0.441 32.158 31.700 0.028 0.000 0.904 229 R N 0.000 120.517 120.500 0.028 0.000 2.786 229 R HA 0.000 4.340 4.340 0.000 0.000 0.208 229 R CA 0.000 56.115 56.100 0.024 0.000 0.921 229 R CB 0.000 30.314 30.300 0.023 0.000 0.687 229 R HN 0.000 nan 8.270 nan 0.000 0.535