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 2rem_1_A DATA FIRST_RESID 4 DATA SEQUENCE HLPVVGEDYV EIPDGRPFAP LAGKIEVVEI FGYTCPHCAH FDSKLQAWGA DATA SEQUENCE RQAKDVRFTL VPAVFGGVWD PFARAYLAAD VLGVAKRSHT AMFEAIHEKG DATA SEQUENCE SVPIQNVGPD ELAVFYAGYG VQPDRFVATF NGPEVEKRFQ AARAYALKVR DATA SEQUENCE PVGTPTIVVN GRYMVTGHDF EDTLRITDYL VSRERAASHG 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.270 175.328 -0.097 0.000 0.993 4 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 4 H CB 0.000 29.722 29.762 -0.066 0.000 1.292 5 L N 2.162 123.342 121.223 -0.071 0.000 2.453 5 L HA 0.192 4.538 4.340 0.010 0.000 0.272 5 L C -1.985 174.745 176.870 -0.233 0.000 1.182 5 L CA -1.489 53.201 54.840 -0.250 0.000 0.858 5 L CB 0.024 41.972 42.059 -0.184 0.000 1.120 5 L HN 0.373 nan 8.230 nan 0.000 0.474 6 P HA -0.022 nan 4.420 nan 0.000 0.265 6 P C -0.928 176.352 177.300 -0.032 0.000 1.187 6 P CA 0.129 63.107 63.100 -0.204 0.000 0.766 6 P CB 0.558 32.111 31.700 -0.244 0.000 0.820 7 V N 4.617 124.556 119.914 0.041 0.000 2.540 7 V HA 0.187 4.313 4.120 0.010 0.000 0.302 7 V C 0.395 176.255 176.094 -0.390 0.000 1.035 7 V CA -0.904 61.348 62.300 -0.080 0.000 0.873 7 V CB 2.157 33.929 31.823 -0.084 0.000 0.992 7 V HN 0.329 nan 8.190 nan 0.000 0.428 8 V N 5.508 125.078 119.914 -0.574 0.000 2.901 8 V HA 0.397 4.523 4.120 0.010 0.000 0.307 8 V C 1.516 177.368 176.094 -0.403 0.000 1.084 8 V CA 1.918 63.711 62.300 -0.845 0.000 1.184 8 V CB 0.783 32.367 31.823 -0.399 0.000 0.941 8 V HN 1.465 nan 8.190 nan 0.000 0.493 9 G N 4.077 112.674 108.800 -0.338 0.000 2.245 9 G HA2 -0.291 3.675 3.960 0.010 0.000 0.264 9 G HA3 -0.291 3.675 3.960 0.010 0.000 0.264 9 G C 0.568 175.385 174.900 -0.139 0.000 0.985 9 G CA 0.889 45.884 45.100 -0.175 0.000 0.625 9 G HN 0.799 nan 8.290 nan 0.000 0.536 10 E N -0.845 119.258 120.200 -0.161 0.000 2.279 10 E HA 0.109 4.465 4.350 0.010 0.000 0.199 10 E C 1.258 177.838 176.600 -0.033 0.000 0.893 10 E CA 0.366 56.716 56.400 -0.084 0.000 0.978 10 E CB 0.185 29.836 29.700 -0.080 0.000 0.964 10 E HN 0.369 nan 8.360 nan 0.000 0.486 11 D N -0.443 119.936 120.400 -0.035 0.000 2.388 11 D HA 0.077 4.723 4.640 0.010 0.000 0.208 11 D C -0.037 176.373 176.300 0.182 0.000 1.035 11 D CA 0.497 54.550 54.000 0.088 0.000 0.875 11 D CB 0.843 41.736 40.800 0.155 0.000 0.984 11 D HN 0.169 nan 8.370 nan 0.000 0.508 12 Y N -0.873 119.463 120.300 0.059 0.000 2.656 12 Y HA 0.497 5.053 4.550 0.010 0.000 0.334 12 Y C -1.126 174.834 175.900 0.099 0.000 1.179 12 Y CA -1.602 56.552 58.100 0.090 0.000 1.050 12 Y CB 0.857 39.395 38.460 0.130 0.000 1.308 12 Y HN -0.236 nan 8.280 nan 0.000 0.456 13 V N -1.435 118.615 119.914 0.227 0.000 3.074 13 V HA 0.680 4.806 4.120 0.010 0.000 0.314 13 V C -0.858 175.431 176.094 0.325 0.000 1.117 13 V CA -1.045 61.339 62.300 0.141 0.000 1.014 13 V CB 1.911 33.763 31.823 0.049 0.000 1.057 13 V HN 0.993 nan 8.190 nan 0.000 0.438 14 E N 1.319 121.661 120.200 0.238 0.000 2.197 14 E HA 0.548 4.904 4.350 0.010 0.000 0.281 14 E C -1.048 175.573 176.600 0.036 0.000 0.995 14 E CA -0.828 55.679 56.400 0.179 0.000 0.808 14 E CB 1.511 31.330 29.700 0.199 0.000 1.093 14 E HN 0.715 nan 8.360 nan 0.000 0.394 15 I N 7.378 127.922 120.570 -0.043 0.000 2.379 15 I HA 0.171 4.347 4.170 0.010 0.000 0.290 15 I C -1.879 174.198 176.117 -0.066 0.000 1.063 15 I CA -1.953 59.311 61.300 -0.061 0.000 1.351 15 I CB 0.718 38.665 38.000 -0.089 0.000 1.410 15 I HN 0.365 nan 8.210 nan 0.000 0.505 16 P HA 0.019 nan 4.420 nan 0.000 0.267 16 P C -0.427 176.851 177.300 -0.038 0.000 1.205 16 P CA 0.177 63.257 63.100 -0.033 0.000 0.765 16 P CB 0.535 32.221 31.700 -0.023 0.000 0.828 17 D N 0.229 120.609 120.400 -0.033 0.000 2.911 17 D HA -0.136 4.510 4.640 0.010 0.000 0.227 17 D C 0.835 177.116 176.300 -0.031 0.000 1.164 17 D CA 1.541 55.525 54.000 -0.027 0.000 0.782 17 D CB -1.640 39.148 40.800 -0.018 0.000 1.094 17 D HN 0.633 nan 8.370 nan 0.000 0.425 18 G N 0.090 108.859 108.800 -0.052 0.000 2.432 18 G HA2 0.353 4.319 3.960 0.010 0.000 0.239 18 G HA3 0.353 4.319 3.960 0.010 0.000 0.239 18 G C 0.189 175.081 174.900 -0.013 0.000 1.291 18 G CA -0.311 44.759 45.100 -0.050 0.000 0.863 18 G HN 0.149 nan 8.290 nan 0.000 0.560 19 R N 2.660 123.183 120.500 0.039 0.000 2.628 19 R HA 0.386 4.732 4.340 0.010 0.000 0.288 19 R C -2.443 173.955 176.300 0.164 0.000 0.980 19 R CA -1.678 54.464 56.100 0.071 0.000 0.891 19 R CB 2.822 33.157 30.300 0.058 0.000 1.188 19 R HN 0.394 nan 8.270 nan 0.000 0.450 20 P HA -0.050 nan 4.420 nan 0.000 0.270 20 P C 0.191 177.607 177.300 0.194 0.000 1.223 20 P CA -0.061 63.157 63.100 0.196 0.000 0.785 20 P CB 0.582 32.348 31.700 0.110 0.000 0.923 21 F N 1.272 121.183 119.950 -0.066 0.000 2.161 21 F HA -0.077 4.456 4.527 0.010 0.000 0.300 21 F C 0.895 176.604 175.800 -0.152 0.000 1.089 21 F CA 1.537 59.334 58.000 -0.339 0.000 1.282 21 F CB 0.063 38.645 39.000 -0.697 0.000 1.010 21 F HN 0.400 nan 8.300 nan 0.000 0.485 22 A N -0.759 121.998 122.820 -0.105 0.000 2.469 22 A HA 0.603 4.929 4.320 0.010 0.000 0.299 22 A C -2.588 174.970 177.584 -0.044 0.000 1.098 22 A CA -1.763 50.188 52.037 -0.144 0.000 0.737 22 A CB 0.506 19.448 19.000 -0.096 0.000 1.312 22 A HN -0.077 nan 8.150 nan 0.000 0.414 23 P HA 0.078 nan 4.420 nan 0.000 0.265 23 P C 0.754 178.055 177.300 0.002 0.000 1.187 23 P CA 0.117 63.206 63.100 -0.018 0.000 0.766 23 P CB 0.391 32.075 31.700 -0.025 0.000 0.820 24 L N 3.084 124.315 121.223 0.013 0.000 2.027 24 L HA -0.108 4.238 4.340 0.010 0.000 0.206 24 L C 1.297 178.176 176.870 0.014 0.000 1.074 24 L CA 1.252 56.106 54.840 0.023 0.000 0.745 24 L CB -0.878 41.197 42.059 0.026 0.000 0.898 24 L HN 0.514 nan 8.230 nan 0.000 0.433 25 A N 0.306 123.130 122.820 0.006 0.000 2.519 25 A HA -0.102 4.224 4.320 0.010 0.000 0.297 25 A C 1.352 178.937 177.584 0.002 0.000 1.472 25 A CA 0.824 52.862 52.037 0.002 0.000 0.739 25 A CB -1.884 17.116 19.000 0.001 0.000 1.096 25 A HN 1.008 nan 8.150 nan 0.000 0.414 26 G N -1.413 107.387 108.800 -0.001 0.000 2.245 26 G HA2 -0.310 3.656 3.960 0.010 0.000 0.264 26 G HA3 -0.310 3.656 3.960 0.010 0.000 0.264 26 G C 0.325 175.223 174.900 -0.003 0.000 0.985 26 G CA 1.116 46.212 45.100 -0.006 0.000 0.625 26 G HN 1.112 nan 8.290 nan 0.000 0.536 27 K N 0.235 120.641 120.400 0.010 0.000 2.098 27 K HA 0.631 4.957 4.320 0.010 0.000 0.257 27 K C 0.371 176.991 176.600 0.034 0.000 0.999 27 K CA -0.643 55.657 56.287 0.023 0.000 0.924 27 K CB 1.294 33.816 32.500 0.035 0.000 1.028 27 K HN 0.288 nan 8.250 nan 0.000 0.466 28 I N 1.499 122.097 120.570 0.047 0.000 2.307 28 I HA 0.108 4.284 4.170 0.010 0.000 0.289 28 I C 0.637 176.823 176.117 0.114 0.000 1.021 28 I CA -0.378 60.966 61.300 0.073 0.000 1.224 28 I CB 0.972 39.012 38.000 0.066 0.000 1.376 28 I HN 0.452 nan 8.210 nan 0.000 0.470 29 E N 6.463 126.739 120.200 0.127 0.000 2.229 29 E HA 0.383 4.739 4.350 0.010 0.000 0.283 29 E C -1.365 175.358 176.600 0.205 0.000 1.030 29 E CA -0.504 55.989 56.400 0.155 0.000 0.836 29 E CB 1.317 31.099 29.700 0.136 0.000 1.068 29 E HN 0.364 nan 8.360 nan 0.000 0.401 30 V N 5.766 125.843 119.914 0.271 0.000 2.376 30 V HA 0.232 4.358 4.120 0.010 0.000 0.287 30 V C -0.278 176.012 176.094 0.326 0.000 1.015 30 V CA -0.795 61.706 62.300 0.334 0.000 0.834 30 V CB 1.513 33.632 31.823 0.492 0.000 1.001 30 V HN 0.499 nan 8.190 nan 0.000 0.428 31 V N 4.212 124.258 119.914 0.220 0.000 2.472 31 V HA 0.406 4.532 4.120 0.010 0.000 0.290 31 V C 0.192 176.394 176.094 0.179 0.000 1.037 31 V CA -0.491 61.876 62.300 0.112 0.000 0.908 31 V CB 1.868 33.712 31.823 0.035 0.000 0.985 31 V HN 0.906 nan 8.190 nan 0.000 0.454 32 E N 4.746 125.035 120.200 0.148 0.000 2.113 32 E HA 0.403 4.759 4.350 0.010 0.000 0.273 32 E C -0.959 175.732 176.600 0.152 0.000 0.924 32 E CA -0.576 55.946 56.400 0.204 0.000 0.764 32 E CB 1.079 30.950 29.700 0.284 0.000 1.104 32 E HN 0.607 nan 8.360 nan 0.000 0.406 33 I N 6.745 127.403 120.570 0.146 0.000 2.379 33 I HA 0.188 4.364 4.170 0.010 0.000 0.290 33 I C -0.058 176.132 176.117 0.123 0.000 1.063 33 I CA -0.261 61.073 61.300 0.055 0.000 1.351 33 I CB -0.110 37.907 38.000 0.029 0.000 1.410 33 I HN 0.382 nan 8.210 nan 0.000 0.505 34 F N 4.231 124.127 119.950 -0.090 0.000 2.629 34 F HA 0.948 5.481 4.527 0.011 0.000 0.316 34 F C -0.227 175.570 175.800 -0.004 0.000 1.081 34 F CA -0.880 57.129 58.000 0.016 0.000 0.954 34 F CB 1.565 40.590 39.000 0.042 0.000 1.337 34 F HN 0.342 nan 8.300 nan 0.000 0.474 35 G N 0.583 109.405 108.800 0.036 0.000 2.542 35 G HA2 0.410 4.376 3.960 0.010 0.000 0.311 35 G HA3 0.410 4.376 3.960 0.010 0.000 0.311 35 G C -1.071 173.956 174.900 0.211 0.000 1.298 35 G CA -0.646 44.420 45.100 -0.056 0.000 0.973 35 G HN 0.743 nan 8.290 nan 0.000 0.487 36 Y N 1.012 121.366 120.300 0.091 0.000 2.256 36 Y HA -0.173 4.383 4.550 0.009 0.000 0.288 36 Y C 3.197 179.033 175.900 -0.106 0.000 1.155 36 Y CA 2.001 60.034 58.100 -0.113 0.000 1.203 36 Y CB -0.244 38.036 38.460 -0.301 0.000 0.980 36 Y HN 0.607 nan 8.280 nan 0.000 0.530 37 T N -4.265 110.141 114.554 -0.247 0.000 3.085 37 T HA -0.065 4.291 4.350 0.010 0.000 0.263 37 T C 0.883 175.520 174.700 -0.105 0.000 1.127 37 T CA 0.212 62.067 62.100 -0.408 0.000 1.103 37 T CB -1.049 67.388 68.868 -0.718 0.000 0.921 37 T HN 0.276 nan 8.240 nan 0.000 0.510 38 C N 4.588 123.873 119.300 -0.024 0.000 2.373 38 C HA 0.467 4.933 4.460 0.010 0.000 0.354 38 C C -0.803 174.036 174.990 -0.252 0.000 1.249 38 C CA -2.229 56.773 59.018 -0.027 0.000 1.784 38 C CB 0.910 28.771 27.740 0.202 0.000 2.408 38 C HN 0.304 nan 8.230 nan 0.000 0.542 39 P HA -0.102 nan 4.420 nan 0.000 0.221 39 P C 0.806 177.562 177.300 -0.906 0.000 1.150 39 P CA 1.643 64.142 63.100 -1.003 0.000 0.800 39 P CB -0.015 31.239 31.700 -0.742 0.000 0.787 40 H N -0.887 118.030 119.070 -0.256 0.000 2.353 40 H HA -0.082 4.480 4.556 0.010 0.000 0.300 40 H C 2.303 177.621 175.328 -0.018 0.000 1.090 40 H CA 1.573 57.634 56.048 0.023 0.000 1.327 40 H CB -1.122 28.734 29.762 0.155 0.000 1.383 40 H HN 0.124 nan 8.280 nan 0.000 0.508 41 C N 0.742 120.064 119.300 0.037 0.000 2.413 41 C HA -0.148 4.318 4.460 0.010 0.000 0.276 41 C C 3.128 177.727 174.990 -0.651 0.000 1.248 41 C CA 0.934 59.927 59.018 -0.041 0.000 1.742 41 C CB -1.126 26.778 27.740 0.274 0.000 2.017 41 C HN 0.712 nan 8.230 nan 0.000 0.481 42 A N -0.225 122.007 122.820 -0.980 0.000 1.908 42 A HA -0.243 4.083 4.320 0.010 0.000 0.218 42 A C 1.759 178.990 177.584 -0.589 0.000 1.181 42 A CA 1.867 53.104 52.037 -1.334 0.000 0.627 42 A CB -1.051 17.450 19.000 -0.831 0.000 0.818 42 A HN 0.837 nan 8.150 nan 0.000 0.445 43 H N -3.444 115.438 119.070 -0.312 0.000 2.428 43 H HA -0.013 4.549 4.556 0.010 0.000 0.296 43 H C 1.775 177.014 175.328 -0.148 0.000 1.062 43 H CA 1.026 57.035 56.048 -0.065 0.000 1.350 43 H CB -0.021 29.876 29.762 0.225 0.000 1.403 43 H HN 0.549 nan 8.280 nan 0.000 0.533 44 F N 1.754 121.348 119.950 -0.592 0.000 2.367 44 F HA -0.052 4.481 4.527 0.010 0.000 0.298 44 F C 1.800 177.300 175.800 -0.501 0.000 1.094 44 F CA 0.890 58.251 58.000 -1.064 0.000 1.409 44 F CB -0.238 38.017 39.000 -1.243 0.000 1.064 44 F HN 0.032 nan 8.300 nan 0.000 0.528 45 D N -0.306 119.857 120.400 -0.395 0.000 2.123 45 D HA -0.211 4.435 4.640 0.010 0.000 0.196 45 D C 2.416 178.573 176.300 -0.237 0.000 0.992 45 D CA 1.915 55.719 54.000 -0.327 0.000 0.833 45 D CB -0.092 40.595 40.800 -0.188 0.000 0.954 45 D HN 0.315 nan 8.370 nan 0.000 0.455 46 S N -0.427 115.181 115.700 -0.152 0.000 2.368 46 S HA -0.188 4.288 4.470 0.010 0.000 0.225 46 S C 1.957 176.494 174.600 -0.106 0.000 1.030 46 S CA 0.900 59.057 58.200 -0.071 0.000 0.999 46 S CB -0.414 62.777 63.200 -0.015 0.000 0.844 46 S HN 0.209 nan 8.310 nan 0.000 0.459 47 K N 0.359 120.668 120.400 -0.152 0.000 2.057 47 K HA 0.031 4.357 4.320 0.010 0.000 0.207 47 K C 2.150 178.597 176.600 -0.255 0.000 1.049 47 K CA 1.302 57.519 56.287 -0.117 0.000 0.931 47 K CB -0.404 32.106 32.500 0.017 0.000 0.714 47 K HN 0.335 nan 8.250 nan 0.000 0.440 48 L N 1.397 122.236 121.223 -0.639 0.000 2.056 48 L HA -0.168 4.178 4.340 0.010 0.000 0.207 48 L C 2.114 178.802 176.870 -0.303 0.000 1.078 48 L CA 1.699 56.100 54.840 -0.732 0.000 0.749 48 L CB -0.327 41.020 42.059 -1.187 0.000 0.901 48 L HN 0.127 nan 8.230 nan 0.000 0.433 49 Q N -0.200 119.498 119.800 -0.171 0.000 2.119 49 Q HA -0.094 4.252 4.340 0.010 0.000 0.201 49 Q C 2.313 178.296 176.000 -0.029 0.000 0.972 49 Q CA 1.590 57.377 55.803 -0.026 0.000 0.847 49 Q CB -0.639 28.127 28.738 0.046 0.000 0.903 49 Q HN 0.658 nan 8.270 nan 0.000 0.433 50 A N 0.184 122.987 122.820 -0.028 0.000 1.877 50 A HA -0.193 4.133 4.320 0.010 0.000 0.216 50 A C 1.901 179.478 177.584 -0.012 0.000 1.186 50 A CA 1.369 53.400 52.037 -0.009 0.000 0.620 50 A CB -1.164 17.841 19.000 0.008 0.000 0.822 50 A HN 0.558 nan 8.150 nan 0.000 0.443 51 W N 0.741 121.923 121.300 -0.198 0.000 2.335 51 W HA -0.121 4.546 4.660 0.011 0.000 0.311 51 W C 2.189 178.546 176.519 -0.270 0.000 1.213 51 W CA 2.252 59.470 57.345 -0.211 0.000 1.274 51 W CB -0.530 28.785 29.460 -0.241 0.000 1.148 51 W HN 0.270 nan 8.180 nan 0.000 0.498 52 G N 0.262 108.975 108.800 -0.145 0.000 2.469 52 G HA2 -0.295 3.671 3.960 0.010 0.000 0.219 52 G HA3 -0.295 3.671 3.960 0.010 0.000 0.219 52 G C 1.561 176.295 174.900 -0.276 0.000 1.150 52 G CA 1.548 46.422 45.100 -0.376 0.000 0.763 52 G HN 0.511 nan 8.290 nan 0.000 0.561 53 A N 0.125 122.846 122.820 -0.165 0.000 2.066 53 A HA 0.128 4.454 4.320 0.010 0.000 0.218 53 A C 2.346 179.829 177.584 -0.169 0.000 1.157 53 A CA 0.966 52.934 52.037 -0.114 0.000 0.670 53 A CB -0.220 18.747 19.000 -0.055 0.000 0.804 53 A HN 0.334 nan 8.150 nan 0.000 0.453 54 R N -0.447 119.898 120.500 -0.259 0.000 2.299 54 R HA 0.040 4.386 4.340 0.010 0.000 0.197 54 R C -0.033 176.062 176.300 -0.342 0.000 0.971 54 R CA 0.190 56.129 56.100 -0.269 0.000 1.030 54 R CB 0.056 30.186 30.300 -0.282 0.000 0.932 54 R HN 0.487 nan 8.270 nan 0.000 0.477 55 Q N 0.326 119.860 119.800 -0.443 0.000 2.306 55 Q HA 0.285 4.631 4.340 0.010 0.000 0.241 55 Q C -0.042 175.821 176.000 -0.228 0.000 0.948 55 Q CA -0.136 55.404 55.803 -0.438 0.000 0.886 55 Q CB 1.088 29.481 28.738 -0.575 0.000 1.227 55 Q HN 0.118 nan 8.270 nan 0.000 0.457 56 A N 1.914 124.631 122.820 -0.172 0.000 2.409 56 A HA 0.008 4.334 4.320 0.010 0.000 0.246 56 A C 0.863 178.405 177.584 -0.070 0.000 1.099 56 A CA 0.101 52.080 52.037 -0.096 0.000 0.789 56 A CB 0.242 19.203 19.000 -0.065 0.000 1.053 56 A HN 0.736 nan 8.150 nan 0.000 0.503 57 K N -0.091 120.284 120.400 -0.041 0.000 2.283 57 K HA -0.109 4.217 4.320 0.010 0.000 0.202 57 K C 0.888 177.482 176.600 -0.010 0.000 1.048 57 K CA 1.347 57.620 56.287 -0.023 0.000 0.948 57 K CB -0.049 32.443 32.500 -0.014 0.000 0.742 57 K HN 0.840 nan 8.250 nan 0.000 0.458 58 D N 0.219 120.612 120.400 -0.012 0.000 2.371 58 D HA -0.074 4.572 4.640 0.010 0.000 0.221 58 D C 0.218 176.525 176.300 0.012 0.000 0.986 58 D CA 0.287 54.286 54.000 -0.002 0.000 0.899 58 D CB -0.150 40.645 40.800 -0.008 0.000 0.902 58 D HN -0.167 nan 8.370 nan 0.000 0.530 59 V N 1.034 120.951 119.914 0.005 0.000 2.432 59 V HA 0.174 4.300 4.120 0.010 0.000 0.271 59 V C 0.543 176.684 176.094 0.079 0.000 1.046 59 V CA -0.678 61.647 62.300 0.041 0.000 0.945 59 V CB 0.832 32.649 31.823 -0.010 0.000 0.992 59 V HN 0.069 nan 8.190 nan 0.000 0.471 60 R N 4.836 125.407 120.500 0.118 0.000 2.215 60 R HA 0.357 4.703 4.340 0.010 0.000 0.337 60 R C -1.160 175.273 176.300 0.222 0.000 1.010 60 R CA -0.571 55.608 56.100 0.132 0.000 0.871 60 R CB 0.532 30.887 30.300 0.090 0.000 1.134 60 R HN 0.575 nan 8.270 nan 0.000 0.477 61 F N 3.817 123.815 119.950 0.080 0.000 2.405 61 F HA 0.405 4.938 4.527 0.010 0.000 0.355 61 F C -1.016 174.823 175.800 0.065 0.000 1.121 61 F CA -0.128 57.944 58.000 0.119 0.000 1.112 61 F CB 1.572 40.673 39.000 0.168 0.000 1.126 61 F HN 0.328 nan 8.300 nan 0.000 0.481 62 T N 7.500 121.769 114.554 -0.474 0.000 2.881 62 T HA 0.479 4.835 4.350 0.010 0.000 0.290 62 T C -0.503 173.839 174.700 -0.596 0.000 1.000 62 T CA -0.617 61.206 62.100 -0.462 0.000 0.978 62 T CB 1.371 70.129 68.868 -0.184 0.000 0.997 62 T HN 0.456 nan 8.240 nan 0.000 0.443 63 L N 2.905 123.802 121.223 -0.543 0.000 2.305 63 L HA 0.662 5.008 4.340 0.010 0.000 0.281 63 L C -0.520 176.175 176.870 -0.291 0.000 1.085 63 L CA -0.862 53.735 54.840 -0.406 0.000 0.813 63 L CB 1.103 42.818 42.059 -0.573 0.000 1.157 63 L HN 0.314 nan 8.230 nan 0.000 0.436 64 V N 4.418 124.191 119.914 -0.235 0.000 2.443 64 V HA 0.349 4.474 4.120 0.010 0.000 0.293 64 V C -2.159 173.724 176.094 -0.352 0.000 1.021 64 V CA -1.622 60.453 62.300 -0.376 0.000 0.848 64 V CB 1.963 33.392 31.823 -0.656 0.000 0.998 64 V HN 0.602 nan 8.190 nan 0.000 0.424 65 P HA 0.257 nan 4.420 nan 0.000 0.275 65 P C -0.477 176.441 177.300 -0.637 0.000 1.227 65 P CA -0.169 62.392 63.100 -0.899 0.000 0.781 65 P CB 1.147 32.520 31.700 -0.546 0.000 0.906 66 A N 3.482 125.835 122.820 -0.779 0.000 2.444 66 A HA 0.254 4.580 4.320 0.010 0.000 0.273 66 A C 0.288 177.424 177.584 -0.748 0.000 1.136 66 A CA -0.259 51.148 52.037 -1.050 0.000 0.799 66 A CB -0.511 17.402 19.000 -1.811 0.000 1.081 66 A HN 0.380 nan 8.150 nan 0.000 0.509 67 V N 4.985 124.558 119.914 -0.568 0.000 2.218 67 V HA 0.168 4.294 4.120 0.010 0.000 0.261 67 V C -0.204 175.861 176.094 -0.047 0.000 1.142 67 V CA 0.094 62.201 62.300 -0.322 0.000 0.965 67 V CB -0.706 30.762 31.823 -0.591 0.000 1.190 67 V HN 0.839 nan 8.190 nan 0.000 0.478 68 F N 2.045 121.860 119.950 -0.225 0.000 2.678 68 F HA 0.581 5.114 4.527 0.009 0.000 0.305 68 F C 1.404 177.123 175.800 -0.135 0.000 1.090 68 F CA -0.311 57.449 58.000 -0.400 0.000 1.272 68 F CB 0.001 38.317 39.000 -1.140 0.000 1.060 68 F HN 0.577 nan 8.300 nan 0.000 0.576 69 G N -0.146 108.802 108.800 0.246 0.000 2.710 69 G HA2 0.301 4.267 3.960 0.010 0.000 0.668 69 G HA3 0.301 4.267 3.960 0.010 0.000 0.668 69 G C 0.580 175.710 174.900 0.384 0.000 1.320 69 G CA -0.476 44.782 45.100 0.264 0.000 0.860 69 G HN 0.978 nan 8.290 nan 0.000 0.538 70 G N -1.554 107.423 108.800 0.295 0.000 2.672 70 G HA2 -0.045 3.921 3.960 0.010 0.000 0.324 70 G HA3 -0.045 3.921 3.960 0.010 0.000 0.324 70 G C 2.012 177.100 174.900 0.313 0.000 1.286 70 G CA 2.941 48.212 45.100 0.284 0.000 1.004 70 G HN 2.532 nan 8.290 nan 0.000 0.548 71 V N -3.030 117.055 119.914 0.286 0.000 2.759 71 V HA -0.008 4.118 4.120 0.010 0.000 0.256 71 V C 2.331 178.606 176.094 0.302 0.000 1.080 71 V CA 2.389 64.820 62.300 0.219 0.000 1.101 71 V CB -0.991 30.876 31.823 0.073 0.000 0.698 71 V HN 0.671 nan 8.190 nan 0.000 0.477 72 W N 0.993 122.441 121.300 0.246 0.000 2.363 72 W HA 0.010 4.674 4.660 0.008 0.000 0.296 72 W C 2.187 178.853 176.519 0.245 0.000 1.212 72 W CA 1.452 58.924 57.345 0.212 0.000 1.260 72 W CB -0.579 28.950 29.460 0.114 0.000 1.131 72 W HN 0.268 nan 8.180 nan 0.000 0.530 73 D N -0.607 120.081 120.400 0.481 0.000 2.097 73 D HA -0.118 4.528 4.640 0.010 0.000 0.197 73 D C -0.441 176.090 176.300 0.385 0.000 0.984 73 D CA 1.392 55.672 54.000 0.466 0.000 0.826 73 D CB -1.949 39.133 40.800 0.470 0.000 0.973 73 D HN 0.033 nan 8.370 nan 0.000 0.460 74 P HA -0.121 nan 4.420 nan 0.000 0.216 74 P C 1.192 178.585 177.300 0.156 0.000 1.150 74 P CA 0.972 64.182 63.100 0.184 0.000 0.843 74 P CB -0.116 31.579 31.700 -0.008 0.000 0.787 75 F N -0.651 119.489 119.950 0.317 0.000 2.367 75 F HA 0.039 4.571 4.527 0.008 0.000 0.298 75 F C 2.404 178.430 175.800 0.377 0.000 1.094 75 F CA 0.897 59.108 58.000 0.352 0.000 1.409 75 F CB -1.244 37.911 39.000 0.257 0.000 1.064 75 F HN -0.125 nan 8.300 nan 0.000 0.528 76 A N 0.156 123.225 122.820 0.415 0.000 1.877 76 A HA -0.201 4.125 4.320 0.010 0.000 0.216 76 A C 2.322 180.132 177.584 0.377 0.000 1.186 76 A CA 1.666 53.867 52.037 0.272 0.000 0.620 76 A CB -0.708 18.383 19.000 0.152 0.000 0.822 76 A HN 0.290 nan 8.150 nan 0.000 0.443 77 R N -0.636 120.071 120.500 0.346 0.000 2.092 77 R HA -0.072 4.274 4.340 0.010 0.000 0.231 77 R C 2.382 178.826 176.300 0.240 0.000 1.119 77 R CA 1.200 57.358 56.100 0.096 0.000 0.970 77 R CB -0.373 29.642 30.300 -0.476 0.000 0.864 77 R HN 0.489 nan 8.270 nan 0.000 0.440 78 A N 0.252 123.409 122.820 0.563 0.000 1.865 78 A HA -0.267 4.059 4.320 0.010 0.000 0.217 78 A C 1.990 179.913 177.584 0.565 0.000 1.191 78 A CA 1.633 54.097 52.037 0.711 0.000 0.623 78 A CB -1.071 18.326 19.000 0.662 0.000 0.826 78 A HN 0.584 nan 8.150 nan 0.000 0.444 79 Y N 0.630 121.272 120.300 0.571 0.000 2.081 79 Y HA -0.237 4.319 4.550 0.009 0.000 0.280 79 Y C 2.014 178.085 175.900 0.285 0.000 1.163 79 Y CA 2.125 60.548 58.100 0.538 0.000 1.135 79 Y CB -0.443 38.312 38.460 0.492 0.000 0.970 79 Y HN 0.229 nan 8.280 nan 0.000 0.498 80 L N -0.290 121.017 121.223 0.139 0.000 2.046 80 L HA -0.223 4.123 4.340 0.010 0.000 0.208 80 L C 2.836 179.633 176.870 -0.121 0.000 1.077 80 L CA 1.219 56.041 54.840 -0.029 0.000 0.747 80 L CB -1.131 40.994 42.059 0.111 0.000 0.896 80 L HN 0.344 nan 8.230 nan 0.000 0.432 81 A N 0.160 122.930 122.820 -0.084 0.000 1.908 81 A HA -0.205 4.121 4.320 0.010 0.000 0.218 81 A C 2.559 180.032 177.584 -0.186 0.000 1.181 81 A CA 1.875 53.803 52.037 -0.181 0.000 0.627 81 A CB -0.807 17.995 19.000 -0.329 0.000 0.818 81 A HN 0.406 nan 8.150 nan 0.000 0.445 82 A N -0.256 122.445 122.820 -0.199 0.000 1.908 82 A HA -0.231 4.095 4.320 0.010 0.000 0.218 82 A C 1.891 179.352 177.584 -0.203 0.000 1.181 82 A CA 2.292 54.174 52.037 -0.258 0.000 0.627 82 A CB -0.693 18.200 19.000 -0.179 0.000 0.818 82 A HN 0.525 nan 8.150 nan 0.000 0.445 83 D N -0.605 119.600 120.400 -0.324 0.000 2.097 83 D HA -0.103 4.543 4.640 0.010 0.000 0.197 83 D C 1.867 178.074 176.300 -0.156 0.000 0.984 83 D CA 1.382 55.203 54.000 -0.299 0.000 0.826 83 D CB -0.187 40.335 40.800 -0.464 0.000 0.973 83 D HN 0.114 nan 8.370 nan 0.000 0.460 84 V N 0.502 120.333 119.914 -0.138 0.000 2.380 84 V HA -0.223 3.903 4.120 0.010 0.000 0.251 84 V C 2.374 178.427 176.094 -0.068 0.000 1.063 84 V CA 1.300 63.547 62.300 -0.089 0.000 1.055 84 V CB -0.402 31.366 31.823 -0.091 0.000 0.657 84 V HN 0.320 nan 8.190 nan 0.000 0.455 85 L N -0.065 121.114 121.223 -0.073 0.000 2.591 85 L HA 0.276 4.622 4.340 0.010 0.000 0.228 85 L C 1.676 178.540 176.870 -0.010 0.000 1.133 85 L CA 0.782 55.604 54.840 -0.031 0.000 0.880 85 L CB -0.442 41.612 42.059 -0.010 0.000 1.033 85 L HN 0.541 nan 8.230 nan 0.000 0.450 86 G N 0.637 109.419 108.800 -0.030 0.000 2.147 86 G HA2 -0.265 3.701 3.960 0.010 0.000 0.244 86 G HA3 -0.265 3.701 3.960 0.010 0.000 0.244 86 G C 0.616 175.523 174.900 0.011 0.000 1.005 86 G CA 0.420 45.513 45.100 -0.011 0.000 0.713 86 G HN 0.364 nan 8.290 nan 0.000 0.515 87 V N -4.158 115.760 119.914 0.007 0.000 3.346 87 V HA 0.765 4.891 4.120 0.010 0.000 0.309 87 V C 2.036 178.143 176.094 0.023 0.000 1.457 87 V CA 0.984 63.305 62.300 0.036 0.000 1.069 87 V CB -0.000 31.890 31.823 0.112 0.000 0.944 87 V HN 1.153 nan 8.190 nan 0.000 0.449 88 A N 1.729 124.550 122.820 0.001 0.000 1.858 88 A HA -0.088 4.238 4.320 0.010 0.000 0.216 88 A C 2.228 179.891 177.584 0.131 0.000 1.190 88 A CA 2.157 54.233 52.037 0.064 0.000 0.617 88 A CB -0.461 18.435 19.000 -0.173 0.000 0.827 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 K N -0.302 120.131 120.400 0.055 0.000 2.063 89 K HA -0.200 4.126 4.320 0.010 0.000 0.208 89 K C 2.198 178.855 176.600 0.095 0.000 1.048 89 K CA 1.728 58.053 56.287 0.063 0.000 0.928 89 K CB -0.254 32.266 32.500 0.034 0.000 0.713 89 K HN 0.704 nan 8.250 nan 0.000 0.442 90 R N 0.664 121.195 120.500 0.052 0.000 2.235 90 R HA -0.009 4.337 4.340 0.010 0.000 0.213 90 R C 1.734 178.002 176.300 -0.053 0.000 1.059 90 R CA 1.594 57.724 56.100 0.050 0.000 0.997 90 R CB -0.149 30.201 30.300 0.084 0.000 0.884 90 R HN 0.077 nan 8.270 nan 0.000 0.462 91 S N -0.820 114.773 115.700 -0.177 0.000 2.539 91 S HA 0.034 4.510 4.470 0.010 0.000 0.221 91 S C 1.475 176.141 174.600 0.110 0.000 0.987 91 S CA -0.545 57.441 58.200 -0.357 0.000 0.929 91 S CB -0.369 62.380 63.200 -0.752 0.000 0.832 91 S HN 0.407 nan 8.310 nan 0.000 0.492 92 H N 2.007 121.149 119.070 0.119 0.000 2.293 92 H HA -0.081 4.482 4.556 0.010 0.000 0.300 92 H C 1.693 177.168 175.328 0.245 0.000 1.082 92 H CA 2.116 58.300 56.048 0.227 0.000 1.308 92 H CB -0.229 29.668 29.762 0.226 0.000 1.375 92 H HN 0.446 nan 8.280 nan 0.000 0.495 93 T N 0.747 115.492 114.554 0.319 0.000 2.684 93 T HA -0.144 4.212 4.350 0.010 0.000 0.267 93 T C 2.176 177.030 174.700 0.257 0.000 1.036 93 T CA 1.216 63.510 62.100 0.324 0.000 1.148 93 T CB -0.557 68.461 68.868 0.250 0.000 0.863 93 T HN 0.484 nan 8.240 nan 0.000 0.436 94 A N 1.243 124.202 122.820 0.231 0.000 1.940 94 A HA -0.106 4.220 4.320 0.010 0.000 0.219 94 A C 2.238 179.954 177.584 0.220 0.000 1.176 94 A CA 1.971 54.171 52.037 0.273 0.000 0.631 94 A CB -0.657 18.573 19.000 0.383 0.000 0.814 94 A HN 0.438 nan 8.150 nan 0.000 0.446 95 M N -1.217 118.385 119.600 0.002 0.000 2.086 95 M HA -0.021 4.465 4.480 0.010 0.000 0.261 95 M C 1.657 177.727 176.300 -0.383 0.000 1.067 95 M CA 1.609 56.556 55.300 -0.587 0.000 1.116 95 M CB -0.808 31.046 32.600 -1.244 0.000 1.348 95 M HN 0.281 nan 8.290 nan 0.000 0.407 96 F N 0.787 120.670 119.950 -0.111 0.000 2.091 96 F HA -0.219 4.313 4.527 0.009 0.000 0.299 96 F C 2.554 178.404 175.800 0.084 0.000 1.103 96 F CA 2.216 60.259 58.000 0.072 0.000 1.228 96 F CB -1.220 37.826 39.000 0.076 0.000 0.984 96 F HN 0.418 nan 8.300 nan 0.000 0.477 97 E N 0.309 120.663 120.200 0.257 0.000 2.077 97 E HA -0.203 4.153 4.350 0.010 0.000 0.193 97 E C 2.325 178.981 176.600 0.093 0.000 0.989 97 E CA 1.114 57.619 56.400 0.175 0.000 0.800 97 E CB -0.271 29.526 29.700 0.162 0.000 0.746 97 E HN 0.280 nan 8.360 nan 0.000 0.452 98 A N 1.031 123.879 122.820 0.045 0.000 1.908 98 A HA -0.180 4.146 4.320 0.010 0.000 0.218 98 A C 2.172 179.695 177.584 -0.101 0.000 1.181 98 A CA 1.670 53.700 52.037 -0.013 0.000 0.627 98 A CB -0.589 18.374 19.000 -0.062 0.000 0.818 98 A HN 0.387 nan 8.150 nan 0.000 0.445 99 I N -2.047 118.406 120.570 -0.196 0.000 2.277 99 I HA -0.120 4.056 4.170 0.010 0.000 0.243 99 I C 2.245 178.140 176.117 -0.370 0.000 1.094 99 I CA 1.066 62.138 61.300 -0.380 0.000 1.393 99 I CB -0.345 37.248 38.000 -0.679 0.000 1.078 99 I HN 0.373 nan 8.210 nan 0.000 0.417 100 H N 0.130 119.179 119.070 -0.035 0.000 2.595 100 H HA 0.169 4.731 4.556 0.010 0.000 0.265 100 H C 1.318 176.652 175.328 0.009 0.000 0.953 100 H CA 0.668 56.703 56.048 -0.022 0.000 1.197 100 H CB 0.712 30.462 29.762 -0.020 0.000 1.438 100 H HN 0.454 nan 8.280 nan 0.000 0.531 101 E N 0.671 120.937 120.200 0.110 0.000 2.419 101 E HA 0.070 4.426 4.350 0.010 0.000 0.197 101 E C 1.619 178.247 176.600 0.047 0.000 0.920 101 E CA -0.084 56.367 56.400 0.086 0.000 1.085 101 E CB 0.437 30.197 29.700 0.100 0.000 1.084 101 E HN 0.183 nan 8.360 nan 0.000 0.490 102 K N 0.707 121.129 120.400 0.037 0.000 2.228 102 K HA 0.046 4.372 4.320 0.010 0.000 0.202 102 K C 1.126 177.727 176.600 0.003 0.000 1.051 102 K CA 0.711 57.012 56.287 0.023 0.000 0.960 102 K CB 0.072 32.591 32.500 0.031 0.000 0.743 102 K HN 0.275 nan 8.250 nan 0.000 0.458 103 G N 2.057 110.846 108.800 -0.019 0.000 2.249 103 G HA2 -0.293 3.673 3.960 0.010 0.000 0.273 103 G HA3 -0.293 3.673 3.960 0.010 0.000 0.273 103 G C 0.756 175.639 174.900 -0.029 0.000 1.036 103 G CA 0.738 45.815 45.100 -0.038 0.000 0.824 103 G HN 0.431 nan 8.290 nan 0.000 0.504 104 S N -2.432 113.256 115.700 -0.021 0.000 2.524 104 S HA 0.491 4.967 4.470 0.010 0.000 0.216 104 S C 0.616 175.206 174.600 -0.016 0.000 0.987 104 S CA 0.609 58.806 58.200 -0.005 0.000 0.909 104 S CB 0.982 64.197 63.200 0.026 0.000 0.781 104 S HN 0.831 nan 8.310 nan 0.000 0.521 105 V N 4.247 124.130 119.914 -0.053 0.000 2.483 105 V HA 0.505 4.631 4.120 0.010 0.000 0.297 105 V C -2.521 173.554 176.094 -0.033 0.000 1.027 105 V CA -2.062 60.203 62.300 -0.058 0.000 0.855 105 V CB 2.076 33.808 31.823 -0.152 0.000 0.995 105 V HN 0.215 nan 8.190 nan 0.000 0.424 106 P HA 0.417 nan 4.420 nan 0.000 0.277 106 P C 0.718 178.090 177.300 0.120 0.000 1.240 106 P CA -0.227 62.886 63.100 0.021 0.000 0.798 106 P CB 1.916 33.626 31.700 0.018 0.000 0.979 107 I N -0.265 120.325 120.570 0.034 0.000 2.296 107 I HA -0.095 4.081 4.170 0.010 0.000 0.242 107 I C 1.161 177.379 176.117 0.170 0.000 1.087 107 I CA 0.939 62.294 61.300 0.091 0.000 1.393 107 I CB -0.300 37.624 38.000 -0.126 0.000 1.093 107 I HN 0.261 nan 8.210 nan 0.000 0.421 108 Q N 2.327 122.169 119.800 0.071 0.000 2.313 108 Q HA 0.047 4.393 4.340 0.010 0.000 0.266 108 Q C -0.095 175.941 176.000 0.059 0.000 0.989 108 Q CA 0.191 56.033 55.803 0.064 0.000 0.890 108 Q CB 0.351 29.110 28.738 0.035 0.000 1.200 108 Q HN 0.312 nan 8.270 nan 0.000 0.396 109 N N -0.622 118.114 118.700 0.059 0.000 2.714 109 N HA -0.188 4.558 4.740 0.010 0.000 0.250 109 N C -0.175 175.341 175.510 0.010 0.000 1.117 109 N CA 0.549 53.620 53.050 0.036 0.000 0.719 109 N CB -1.519 36.984 38.487 0.026 0.000 1.081 109 N HN 0.409 nan 8.380 nan 0.000 0.557 110 V N -0.133 119.783 119.914 0.003 0.000 2.763 110 V HA 0.495 4.621 4.120 0.010 0.000 0.306 110 V C 1.238 177.265 176.094 -0.111 0.000 1.059 110 V CA 0.904 63.158 62.300 -0.076 0.000 1.138 110 V CB 0.976 32.692 31.823 -0.178 0.000 0.940 110 V HN 0.433 nan 8.190 nan 0.000 0.489 111 G N 5.213 113.933 108.800 -0.133 0.000 2.798 111 G HA2 0.562 4.528 3.960 0.010 0.000 0.286 111 G HA3 0.562 4.528 3.960 0.010 0.000 0.286 111 G C -2.297 172.447 174.900 -0.260 0.000 1.389 111 G CA -0.388 44.626 45.100 -0.143 0.000 0.894 111 G HN 0.457 nan 8.290 nan 0.000 0.488 112 P HA -0.097 nan 4.420 nan 0.000 0.219 112 P C 0.819 178.028 177.300 -0.152 0.000 1.146 112 P CA 1.731 64.589 63.100 -0.403 0.000 0.808 112 P CB 0.130 31.650 31.700 -0.299 0.000 0.779 113 D N 0.021 120.356 120.400 -0.109 0.000 2.162 113 D HA -0.147 4.499 4.640 0.010 0.000 0.203 113 D C 1.722 177.969 176.300 -0.088 0.000 0.967 113 D CA 0.814 54.772 54.000 -0.069 0.000 0.840 113 D CB -0.919 39.858 40.800 -0.037 0.000 0.972 113 D HN 0.073 nan 8.370 nan 0.000 0.482 114 E N 0.196 120.334 120.200 -0.104 0.000 2.110 114 E HA -0.037 4.319 4.350 0.010 0.000 0.193 114 E C 2.091 178.607 176.600 -0.139 0.000 0.988 114 E CA 0.749 57.089 56.400 -0.099 0.000 0.804 114 E CB -0.173 29.471 29.700 -0.094 0.000 0.745 114 E HN 0.336 nan 8.360 nan 0.000 0.458 115 L N -0.092 121.003 121.223 -0.214 0.000 2.072 115 L HA -0.081 4.265 4.340 0.010 0.000 0.205 115 L C 2.413 178.994 176.870 -0.483 0.000 1.079 115 L CA 0.925 55.581 54.840 -0.307 0.000 0.752 115 L CB -0.448 41.450 42.059 -0.268 0.000 0.906 115 L HN 0.159 nan 8.230 nan 0.000 0.436 116 A N -0.262 122.309 122.820 -0.415 0.000 1.933 116 A HA -0.146 4.180 4.320 0.010 0.000 0.218 116 A C 2.335 179.823 177.584 -0.161 0.000 1.175 116 A CA 1.678 53.528 52.037 -0.312 0.000 0.628 116 A CB -0.767 18.237 19.000 0.007 0.000 0.814 116 A HN 0.195 nan 8.150 nan 0.000 0.444 117 V N -1.210 118.634 119.914 -0.117 0.000 2.343 117 V HA -0.238 3.888 4.120 0.010 0.000 0.247 117 V C 2.239 178.267 176.094 -0.109 0.000 1.051 117 V CA 2.095 64.344 62.300 -0.085 0.000 1.036 117 V CB -0.948 30.839 31.823 -0.061 0.000 0.654 117 V HN 0.650 nan 8.190 nan 0.000 0.451 118 F N 0.398 120.181 119.950 -0.279 0.000 2.069 118 F HA -0.256 4.278 4.527 0.011 0.000 0.298 118 F C 2.225 177.838 175.800 -0.311 0.000 1.113 118 F CA 1.949 59.737 58.000 -0.353 0.000 1.214 118 F CB -0.467 38.207 39.000 -0.543 0.000 0.978 118 F HN 0.189 nan 8.300 nan 0.000 0.474 119 Y N 0.255 120.494 120.300 -0.102 0.000 2.439 119 Y HA 0.052 4.607 4.550 0.009 0.000 0.292 119 Y C 2.489 178.355 175.900 -0.056 0.000 1.130 119 Y CA 0.665 58.732 58.100 -0.054 0.000 1.254 119 Y CB -1.283 37.084 38.460 -0.154 0.000 1.000 119 Y HN 0.190 nan 8.280 nan 0.000 0.554 120 A N 0.202 123.012 122.820 -0.016 0.000 2.032 120 A HA -0.176 4.150 4.320 0.010 0.000 0.221 120 A C 2.570 180.073 177.584 -0.135 0.000 1.165 120 A CA 1.758 53.770 52.037 -0.043 0.000 0.645 120 A CB -1.360 17.603 19.000 -0.061 0.000 0.807 120 A HN 0.469 nan 8.150 nan 0.000 0.453 121 G N -2.349 106.274 108.800 -0.295 0.000 2.471 121 G HA2 -0.066 3.900 3.960 0.010 0.000 0.219 121 G HA3 -0.066 3.900 3.960 0.010 0.000 0.219 121 G C 0.939 175.427 174.900 -0.686 0.000 1.125 121 G CA 0.806 45.592 45.100 -0.523 0.000 0.775 121 G HN 0.607 nan 8.290 nan 0.000 0.548 122 Y N 0.044 120.253 120.300 -0.152 0.000 2.625 122 Y HA 0.395 4.951 4.550 0.010 0.000 0.285 122 Y C 1.803 177.705 175.900 0.003 0.000 1.168 122 Y CA -0.376 57.692 58.100 -0.053 0.000 1.250 122 Y CB 0.356 38.822 38.460 0.011 0.000 1.130 122 Y HN 0.202 nan 8.280 nan 0.000 0.526 123 G N 0.008 108.831 108.800 0.039 0.000 2.148 123 G HA2 -0.268 3.698 3.960 0.010 0.000 0.254 123 G HA3 -0.268 3.698 3.960 0.010 0.000 0.254 123 G C -0.209 174.740 174.900 0.081 0.000 0.981 123 G CA 0.179 45.306 45.100 0.044 0.000 0.670 123 G HN 0.140 nan 8.290 nan 0.000 0.528 124 V N 2.085 122.074 119.914 0.126 0.000 2.432 124 V HA 0.316 4.442 4.120 0.010 0.000 0.271 124 V C 0.797 176.964 176.094 0.122 0.000 1.046 124 V CA -0.753 61.637 62.300 0.150 0.000 0.945 124 V CB 1.598 33.566 31.823 0.242 0.000 0.992 124 V HN 0.373 nan 8.190 nan 0.000 0.471 125 Q N 6.528 126.388 119.800 0.099 0.000 2.274 125 Q HA 0.072 4.418 4.340 0.010 0.000 0.280 125 Q C -1.457 174.616 176.000 0.121 0.000 1.047 125 Q CA -1.310 54.543 55.803 0.082 0.000 0.907 125 Q CB 0.996 29.770 28.738 0.061 0.000 1.171 125 Q HN 0.460 nan 8.270 nan 0.000 0.381 126 P HA -0.159 nan 4.420 nan 0.000 0.216 126 P C 0.397 177.784 177.300 0.145 0.000 1.150 126 P CA 1.166 64.345 63.100 0.131 0.000 0.837 126 P CB 0.407 32.147 31.700 0.067 0.000 0.786 127 D N -1.230 119.225 120.400 0.092 0.000 2.144 127 D HA -0.117 4.529 4.640 0.010 0.000 0.200 127 D C 2.102 178.445 176.300 0.071 0.000 0.978 127 D CA 0.883 54.925 54.000 0.071 0.000 0.833 127 D CB -0.488 40.338 40.800 0.044 0.000 0.961 127 D HN 0.102 nan 8.370 nan 0.000 0.470 128 R N -0.648 119.900 120.500 0.081 0.000 2.075 128 R HA -0.115 4.231 4.340 0.010 0.000 0.232 128 R C 2.182 178.523 176.300 0.068 0.000 1.126 128 R CA 0.715 56.852 56.100 0.062 0.000 0.963 128 R CB -0.406 29.931 30.300 0.062 0.000 0.858 128 R HN 0.124 nan 8.270 nan 0.000 0.435 129 F N 0.694 120.662 119.950 0.029 0.000 2.095 129 F HA -0.238 4.294 4.527 0.009 0.000 0.298 129 F C 1.953 177.787 175.800 0.056 0.000 1.104 129 F CA 1.635 59.654 58.000 0.032 0.000 1.232 129 F CB -0.419 38.613 39.000 0.053 0.000 0.987 129 F HN -0.197 nan 8.300 nan 0.000 0.475 130 V N 0.434 120.415 119.914 0.112 0.000 2.295 130 V HA -0.319 3.807 4.120 0.010 0.000 0.246 130 V C 2.728 178.817 176.094 -0.007 0.000 1.049 130 V CA 1.835 64.165 62.300 0.051 0.000 1.024 130 V CB -1.584 30.293 31.823 0.090 0.000 0.648 130 V HN 0.493 nan 8.190 nan 0.000 0.447 131 A N -0.419 122.392 122.820 -0.016 0.000 1.933 131 A HA -0.221 4.105 4.320 0.010 0.000 0.218 131 A C 2.378 179.915 177.584 -0.079 0.000 1.175 131 A CA 2.531 54.549 52.037 -0.032 0.000 0.628 131 A CB -0.805 18.184 19.000 -0.019 0.000 0.814 131 A HN 0.531 nan 8.150 nan 0.000 0.444 132 T N -1.305 113.163 114.554 -0.144 0.000 2.809 132 T HA -0.030 4.326 4.350 0.010 0.000 0.260 132 T C 1.616 176.179 174.700 -0.230 0.000 1.039 132 T CA 1.221 63.207 62.100 -0.191 0.000 1.141 132 T CB -0.381 68.346 68.868 -0.234 0.000 0.869 132 T HN 0.430 nan 8.240 nan 0.000 0.437 133 F N 2.983 122.609 119.950 -0.540 0.000 2.126 133 F HA -0.128 4.404 4.527 0.009 0.000 0.299 133 F C 1.617 177.261 175.800 -0.259 0.000 1.096 133 F CA 1.147 58.861 58.000 -0.477 0.000 1.255 133 F CB -0.222 38.427 39.000 -0.585 0.000 0.997 133 F HN 0.074 nan 8.300 nan 0.000 0.479 134 N N 0.189 118.862 118.700 -0.045 0.000 2.322 134 N HA 0.140 4.886 4.740 0.010 0.000 0.194 134 N C 0.545 175.983 175.510 -0.120 0.000 1.126 134 N CA 0.694 53.694 53.050 -0.085 0.000 0.845 134 N CB -0.092 38.401 38.487 0.009 0.000 0.976 134 N HN 0.285 nan 8.380 nan 0.000 0.475 135 G N 0.751 109.469 108.800 -0.136 0.000 2.511 135 G HA2 0.308 4.274 3.960 0.010 0.000 0.316 135 G HA3 0.308 4.274 3.960 0.010 0.000 0.316 135 G C -1.426 173.412 174.900 -0.103 0.000 1.210 135 G CA -1.048 43.991 45.100 -0.102 0.000 0.969 135 G HN -0.092 nan 8.290 nan 0.000 0.492 136 P HA -0.098 nan 4.420 nan 0.000 0.218 136 P C 1.179 178.449 177.300 -0.050 0.000 1.149 136 P CA 1.004 64.069 63.100 -0.058 0.000 0.817 136 P CB 0.455 32.129 31.700 -0.042 0.000 0.785 137 E N 0.463 120.631 120.200 -0.053 0.000 2.047 137 E HA -0.104 4.252 4.350 0.010 0.000 0.191 137 E C 2.020 178.597 176.600 -0.037 0.000 0.987 137 E CA 0.982 57.357 56.400 -0.042 0.000 0.799 137 E CB -1.264 28.410 29.700 -0.045 0.000 0.752 137 E HN -0.082 nan 8.360 nan 0.000 0.449 138 V N 0.818 120.690 119.914 -0.070 0.000 2.343 138 V HA -0.231 3.895 4.120 0.010 0.000 0.247 138 V C 2.416 178.493 176.094 -0.028 0.000 1.051 138 V CA 2.146 64.403 62.300 -0.072 0.000 1.036 138 V CB -0.609 31.112 31.823 -0.170 0.000 0.654 138 V HN 0.339 nan 8.190 nan 0.000 0.451 139 E N 0.863 121.019 120.200 -0.074 0.000 2.077 139 E HA -0.253 4.103 4.350 0.010 0.000 0.193 139 E C 2.213 178.855 176.600 0.069 0.000 0.989 139 E CA 1.882 58.254 56.400 -0.047 0.000 0.800 139 E CB -0.378 29.264 29.700 -0.097 0.000 0.746 139 E HN 0.534 nan 8.360 nan 0.000 0.452 140 K N 0.158 120.577 120.400 0.032 0.000 2.020 140 K HA -0.220 4.106 4.320 0.010 0.000 0.212 140 K C 2.290 178.934 176.600 0.075 0.000 1.050 140 K CA 1.820 58.132 56.287 0.041 0.000 0.929 140 K CB -0.134 32.370 32.500 0.006 0.000 0.714 140 K HN 0.058 nan 8.250 nan 0.000 0.443 141 R N -0.586 119.964 120.500 0.084 0.000 2.096 141 R HA -0.136 4.210 4.340 0.010 0.000 0.235 141 R C 2.345 178.751 176.300 0.177 0.000 1.127 141 R CA 1.582 57.757 56.100 0.125 0.000 0.968 141 R CB -0.441 29.929 30.300 0.116 0.000 0.861 141 R HN 0.285 nan 8.270 nan 0.000 0.440 142 F N 2.097 122.058 119.950 0.019 0.000 2.102 142 F HA -0.223 4.310 4.527 0.009 0.000 0.298 142 F C 2.397 178.218 175.800 0.035 0.000 1.105 142 F CA 1.449 59.457 58.000 0.014 0.000 1.239 142 F CB 0.061 39.034 39.000 -0.044 0.000 0.991 142 F HN -0.095 nan 8.300 nan 0.000 0.474 143 Q N 0.574 120.532 119.800 0.262 0.000 2.124 143 Q HA -0.139 4.207 4.340 0.010 0.000 0.202 143 Q C 2.496 178.535 176.000 0.065 0.000 0.977 143 Q CA 1.443 57.330 55.803 0.141 0.000 0.850 143 Q CB -1.073 27.749 28.738 0.141 0.000 0.901 143 Q HN 0.563 nan 8.270 nan 0.000 0.429 144 A N 1.008 123.877 122.820 0.082 0.000 1.898 144 A HA -0.055 4.271 4.320 0.010 0.000 0.216 144 A C 2.336 180.060 177.584 0.233 0.000 1.181 144 A CA 1.850 53.943 52.037 0.092 0.000 0.620 144 A CB -0.660 18.348 19.000 0.013 0.000 0.819 144 A HN 0.355 nan 8.150 nan 0.000 0.442 145 A N -0.268 122.667 122.820 0.192 0.000 1.902 145 A HA -0.168 4.158 4.320 0.010 0.000 0.217 145 A C 2.247 179.837 177.584 0.011 0.000 1.181 145 A CA 1.813 53.917 52.037 0.112 0.000 0.623 145 A CB -0.490 18.463 19.000 -0.079 0.000 0.818 145 A HN 0.564 nan 8.150 nan 0.000 0.443 146 R N -0.404 120.016 120.500 -0.133 0.000 2.073 146 R HA -0.088 4.258 4.340 0.010 0.000 0.234 146 R C 2.328 178.630 176.300 0.004 0.000 1.134 146 R CA 1.525 57.544 56.100 -0.135 0.000 0.952 146 R CB -0.463 29.713 30.300 -0.206 0.000 0.850 146 R HN 0.416 nan 8.270 nan 0.000 0.433 147 A N -0.033 122.818 122.820 0.052 0.000 1.908 147 A HA -0.242 4.084 4.320 0.010 0.000 0.218 147 A C 2.051 179.713 177.584 0.130 0.000 1.181 147 A CA 1.520 53.604 52.037 0.078 0.000 0.627 147 A CB -0.926 18.120 19.000 0.077 0.000 0.818 147 A HN 0.638 nan 8.150 nan 0.000 0.445 148 Y N 0.471 120.817 120.300 0.077 0.000 2.200 148 Y HA -0.048 4.507 4.550 0.010 0.000 0.290 148 Y C 2.671 178.601 175.900 0.050 0.000 1.137 148 Y CA 1.135 59.303 58.100 0.112 0.000 1.163 148 Y CB -0.551 38.068 38.460 0.264 0.000 0.988 148 Y HN 0.309 nan 8.280 nan 0.000 0.518 149 A N 0.222 123.070 122.820 0.048 0.000 1.933 149 A HA -0.174 4.152 4.320 0.010 0.000 0.218 149 A C 2.308 179.859 177.584 -0.055 0.000 1.175 149 A CA 1.824 53.853 52.037 -0.013 0.000 0.628 149 A CB -1.156 17.906 19.000 0.104 0.000 0.814 149 A HN 0.558 nan 8.150 nan 0.000 0.444 150 L N -1.109 120.095 121.223 -0.033 0.000 2.083 150 L HA -0.207 4.139 4.340 0.010 0.000 0.209 150 L C 2.628 179.456 176.870 -0.071 0.000 1.083 150 L CA 1.963 56.775 54.840 -0.047 0.000 0.752 150 L CB -0.333 41.714 42.059 -0.021 0.000 0.899 150 L HN 0.430 nan 8.230 nan 0.000 0.433 151 K N -0.252 120.097 120.400 -0.085 0.000 2.031 151 K HA -0.108 4.218 4.320 0.010 0.000 0.205 151 K C 1.913 178.416 176.600 -0.163 0.000 1.049 151 K CA 1.100 57.325 56.287 -0.104 0.000 0.939 151 K CB -0.053 32.395 32.500 -0.087 0.000 0.717 151 K HN -0.014 nan 8.250 nan 0.000 0.438 152 V N 1.073 120.822 119.914 -0.275 0.000 2.358 152 V HA -0.131 3.995 4.120 0.010 0.000 0.246 152 V C 0.345 176.345 176.094 -0.156 0.000 1.047 152 V CA 1.166 63.297 62.300 -0.282 0.000 1.035 152 V CB -0.640 30.902 31.823 -0.467 0.000 0.658 152 V HN 0.475 nan 8.190 nan 0.000 0.452 153 R N -1.079 119.339 120.500 -0.137 0.000 3.201 153 R HA -0.115 4.231 4.340 0.010 0.000 0.254 153 R C -2.354 173.880 176.300 -0.110 0.000 0.978 153 R CA 0.527 56.556 56.100 -0.118 0.000 0.661 153 R CB -2.515 27.725 30.300 -0.100 0.000 1.170 153 R HN 0.463 nan 8.270 nan 0.000 0.430 154 P HA 0.189 nan 4.420 nan 0.000 0.274 154 P C -0.055 177.155 177.300 -0.150 0.000 1.231 154 P CA -0.321 62.743 63.100 -0.061 0.000 0.790 154 P CB 1.048 32.783 31.700 0.059 0.000 0.951 155 V N 2.246 122.094 119.914 -0.109 0.000 2.275 155 V HA 0.533 4.659 4.120 0.010 0.000 0.272 155 V C 0.849 176.894 176.094 -0.082 0.000 1.028 155 V CA 0.669 62.882 62.300 -0.145 0.000 0.810 155 V CB -0.108 31.653 31.823 -0.103 0.000 1.043 155 V HN 1.159 nan 8.190 nan 0.000 0.453 156 G N 4.515 113.254 108.800 -0.101 0.000 2.760 156 G HA2 -0.007 3.959 3.960 0.010 0.000 0.246 156 G HA3 -0.007 3.959 3.960 0.010 0.000 0.246 156 G C -0.200 174.823 174.900 0.205 0.000 1.359 156 G CA -0.220 44.930 45.100 0.084 0.000 0.861 156 G HN 1.309 nan 8.290 nan 0.000 0.541 157 T N -1.485 113.236 114.554 0.279 0.000 2.883 157 T HA 0.817 5.173 4.350 0.010 0.000 0.301 157 T C -2.948 171.901 174.700 0.250 0.000 1.158 157 T CA -0.870 61.395 62.100 0.275 0.000 1.007 157 T CB 2.816 71.902 68.868 0.364 0.000 1.186 157 T HN 0.805 nan 8.240 nan 0.000 0.499 158 P HA 0.380 nan 4.420 nan 0.000 0.275 158 P C -0.766 176.611 177.300 0.129 0.000 1.228 158 P CA -0.131 63.096 63.100 0.211 0.000 0.786 158 P CB 0.578 32.431 31.700 0.256 0.000 0.927 159 T N 3.228 117.874 114.554 0.153 0.000 2.841 159 T HA 0.396 4.752 4.350 0.010 0.000 0.285 159 T C -0.039 174.744 174.700 0.140 0.000 0.991 159 T CA -0.390 61.779 62.100 0.114 0.000 0.966 159 T CB 0.510 69.439 68.868 0.103 0.000 0.962 159 T HN 0.178 nan 8.240 nan 0.000 0.438 160 I N 3.872 124.514 120.570 0.120 0.000 2.353 160 I HA 0.456 4.632 4.170 0.010 0.000 0.293 160 I C -0.118 176.080 176.117 0.135 0.000 0.992 160 I CA -0.740 60.636 61.300 0.128 0.000 1.268 160 I CB 1.294 39.335 38.000 0.067 0.000 1.387 160 I HN 0.311 nan 8.210 nan 0.000 0.478 161 V N 6.993 127.009 119.914 0.169 0.000 2.483 161 V HA 0.393 4.519 4.120 0.010 0.000 0.297 161 V C -0.055 176.164 176.094 0.208 0.000 1.027 161 V CA -0.780 61.632 62.300 0.186 0.000 0.855 161 V CB 2.256 34.207 31.823 0.213 0.000 0.995 161 V HN 0.404 nan 8.190 nan 0.000 0.424 162 V N 4.887 124.925 119.914 0.207 0.000 2.370 162 V HA 0.418 4.544 4.120 0.010 0.000 0.279 162 V C 0.738 176.950 176.094 0.197 0.000 1.029 162 V CA -0.501 61.928 62.300 0.215 0.000 0.870 162 V CB 0.981 32.935 31.823 0.219 0.000 0.984 162 V HN 0.999 nan 8.190 nan 0.000 0.451 163 N N 3.867 122.671 118.700 0.174 0.000 2.708 163 N HA -0.225 4.521 4.740 0.010 0.000 0.251 163 N C 1.284 176.857 175.510 0.106 0.000 1.123 163 N CA 1.691 54.819 53.050 0.130 0.000 0.739 163 N CB -1.159 37.394 38.487 0.110 0.000 1.113 163 N HN 1.480 nan 8.380 nan 0.000 0.561 164 G N -0.804 108.097 108.800 0.169 0.000 2.175 164 G HA2 -0.417 3.549 3.960 0.010 0.000 0.265 164 G HA3 -0.417 3.549 3.960 0.010 0.000 0.265 164 G C 0.826 175.720 174.900 -0.011 0.000 0.979 164 G CA 1.201 46.404 45.100 0.171 0.000 0.663 164 G HN 0.682 nan 8.290 nan 0.000 0.533 165 R N -1.416 119.012 120.500 -0.119 0.000 2.310 165 R HA 0.374 4.720 4.340 0.010 0.000 0.199 165 R C -0.140 175.827 176.300 -0.556 0.000 0.891 165 R CA 0.085 55.937 56.100 -0.414 0.000 1.060 165 R CB 0.541 30.444 30.300 -0.662 0.000 1.188 165 R HN 0.370 nan 8.270 nan 0.000 0.607 166 Y N 0.679 121.024 120.300 0.075 0.000 2.331 166 Y HA 0.382 4.938 4.550 0.010 0.000 0.334 166 Y C -0.412 175.553 175.900 0.108 0.000 0.960 166 Y CA -0.936 57.224 58.100 0.099 0.000 1.130 166 Y CB 1.941 40.384 38.460 -0.030 0.000 1.164 166 Y HN -0.062 nan 8.280 nan 0.000 0.458 167 M N 4.658 124.424 119.600 0.275 0.000 2.101 167 M HA 0.528 5.014 4.480 0.010 0.000 0.340 167 M C -1.472 174.963 176.300 0.226 0.000 1.057 167 M CA -0.760 54.650 55.300 0.185 0.000 0.984 167 M CB 0.583 33.241 32.600 0.097 0.000 1.560 167 M HN 0.465 nan 8.290 nan 0.000 0.435 168 V N 4.184 124.207 119.914 0.182 0.000 2.655 168 V HA 0.194 4.320 4.120 0.010 0.000 0.300 168 V C 0.698 176.861 176.094 0.115 0.000 1.044 168 V CA 0.122 62.524 62.300 0.171 0.000 1.095 168 V CB 0.959 32.846 31.823 0.106 0.000 0.952 168 V HN 0.913 nan 8.190 nan 0.000 0.485 169 T N 1.005 115.625 114.554 0.110 0.000 3.401 169 T HA 0.527 4.883 4.350 0.010 0.000 0.341 169 T C 0.142 174.869 174.700 0.044 0.000 1.674 169 T CA -0.150 61.981 62.100 0.052 0.000 1.600 169 T CB 0.293 69.183 68.868 0.037 0.000 0.974 169 T HN 0.868 nan 8.240 nan 0.000 0.672 170 G N 0.166 108.982 108.800 0.026 0.000 2.504 170 G HA2 0.314 4.280 3.960 0.010 0.000 0.288 170 G HA3 0.314 4.280 3.960 0.010 0.000 0.288 170 G C 0.443 175.351 174.900 0.013 0.000 1.182 170 G CA -0.577 44.540 45.100 0.029 0.000 0.894 170 G HN 0.667 nan 8.290 nan 0.000 0.521 171 H N -0.057 118.973 119.070 -0.066 0.000 2.525 171 H HA 0.077 4.640 4.556 0.010 0.000 0.275 171 H C -0.213 175.027 175.328 -0.148 0.000 0.984 171 H CA 1.432 57.427 56.048 -0.089 0.000 1.264 171 H CB 0.570 30.297 29.762 -0.059 0.000 1.432 171 H HN 0.691 nan 8.280 nan 0.000 0.549 172 D N -2.817 117.540 120.400 -0.073 0.000 2.692 172 D HA 0.057 4.703 4.640 0.010 0.000 0.290 172 D C 0.536 176.765 176.300 -0.119 0.000 1.281 172 D CA -0.716 53.153 54.000 -0.218 0.000 0.804 172 D CB -0.326 40.408 40.800 -0.110 0.000 1.331 172 D HN -0.080 nan 8.370 nan 0.000 0.432 173 F N -0.310 119.549 119.950 -0.151 0.000 2.095 173 F HA -0.115 4.417 4.527 0.009 0.000 0.298 173 F C 2.227 178.019 175.800 -0.012 0.000 1.104 173 F CA 0.984 58.864 58.000 -0.199 0.000 1.232 173 F CB -0.032 38.972 39.000 0.006 0.000 0.987 173 F HN 0.366 nan 8.300 nan 0.000 0.475 174 E N 0.564 120.894 120.200 0.217 0.000 2.051 174 E HA -0.231 4.125 4.350 0.010 0.000 0.192 174 E C 1.595 178.250 176.600 0.090 0.000 0.991 174 E CA 1.478 57.968 56.400 0.150 0.000 0.799 174 E CB -0.384 29.383 29.700 0.112 0.000 0.748 174 E HN 0.251 nan 8.360 nan 0.000 0.449 175 D N -1.101 119.335 120.400 0.060 0.000 2.117 175 D HA -0.131 4.515 4.640 0.010 0.000 0.197 175 D C 1.698 178.015 176.300 0.028 0.000 0.987 175 D CA 1.687 55.707 54.000 0.033 0.000 0.829 175 D CB -0.228 40.597 40.800 0.041 0.000 0.961 175 D HN 0.100 nan 8.370 nan 0.000 0.460 176 T N 0.119 114.685 114.554 0.019 0.000 2.720 176 T HA -0.126 4.230 4.350 0.010 0.000 0.268 176 T C 1.989 176.677 174.700 -0.021 0.000 1.037 176 T CA 0.965 63.059 62.100 -0.010 0.000 1.144 176 T CB -0.271 68.542 68.868 -0.092 0.000 0.864 176 T HN 0.177 nan 8.240 nan 0.000 0.444 177 L N 0.052 121.269 121.223 -0.010 0.000 2.109 177 L HA 0.005 4.351 4.340 0.010 0.000 0.207 177 L C 2.879 179.762 176.870 0.020 0.000 1.086 177 L CA 1.132 55.896 54.840 -0.127 0.000 0.760 177 L CB -0.413 41.588 42.059 -0.096 0.000 0.910 177 L HN 0.162 nan 8.230 nan 0.000 0.437 178 R N 0.144 120.683 120.500 0.065 0.000 2.081 178 R HA -0.113 4.233 4.340 0.010 0.000 0.235 178 R C 2.241 178.598 176.300 0.094 0.000 1.131 178 R CA 1.292 57.443 56.100 0.086 0.000 0.960 178 R CB -0.291 30.033 30.300 0.040 0.000 0.856 178 R HN 0.317 nan 8.270 nan 0.000 0.436 179 I N 0.030 120.640 120.570 0.067 0.000 2.315 179 I HA -0.216 3.960 4.170 0.010 0.000 0.248 179 I C 2.055 178.252 176.117 0.133 0.000 1.117 179 I CA 1.216 62.578 61.300 0.103 0.000 1.404 179 I CB -0.325 37.734 38.000 0.099 0.000 1.071 179 I HN 0.145 nan 8.210 nan 0.000 0.419 180 T N 0.150 114.746 114.554 0.071 0.000 2.708 180 T HA -0.187 4.169 4.350 0.010 0.000 0.266 180 T C 1.525 176.329 174.700 0.173 0.000 1.037 180 T CA 1.612 63.749 62.100 0.063 0.000 1.146 180 T CB -0.331 68.460 68.868 -0.128 0.000 0.865 180 T HN 0.294 nan 8.240 nan 0.000 0.435 181 D N 0.203 120.748 120.400 0.242 0.000 2.116 181 D HA -0.116 4.530 4.640 0.010 0.000 0.193 181 D C 1.716 178.104 176.300 0.146 0.000 0.998 181 D CA 1.185 55.338 54.000 0.256 0.000 0.836 181 D CB -0.570 40.380 40.800 0.250 0.000 0.951 181 D HN 0.520 nan 8.370 nan 0.000 0.449 182 Y N 1.324 121.642 120.300 0.030 0.000 2.128 182 Y HA -0.208 4.348 4.550 0.010 0.000 0.284 182 Y C 2.212 178.065 175.900 -0.078 0.000 1.154 182 Y CA 1.506 59.592 58.100 -0.024 0.000 1.149 182 Y CB -0.432 38.005 38.460 -0.039 0.000 0.976 182 Y HN -0.067 nan 8.280 nan 0.000 0.505 183 L N -1.029 120.073 121.223 -0.201 0.000 2.056 183 L HA -0.190 4.156 4.340 0.010 0.000 0.207 183 L C 2.403 179.136 176.870 -0.229 0.000 1.078 183 L CA 0.963 55.576 54.840 -0.378 0.000 0.749 183 L CB -0.711 41.206 42.059 -0.237 0.000 0.901 183 L HN 0.152 nan 8.230 nan 0.000 0.433 184 V N -0.865 119.016 119.914 -0.054 0.000 2.295 184 V HA -0.268 3.858 4.120 0.010 0.000 0.246 184 V C 2.580 178.641 176.094 -0.055 0.000 1.049 184 V CA 2.048 64.355 62.300 0.011 0.000 1.024 184 V CB -0.310 31.588 31.823 0.126 0.000 0.648 184 V HN 0.373 nan 8.190 nan 0.000 0.447 185 S N -0.825 114.823 115.700 -0.088 0.000 2.382 185 S HA -0.215 4.261 4.470 0.010 0.000 0.228 185 S C 2.102 176.609 174.600 -0.156 0.000 1.027 185 S CA 1.623 59.766 58.200 -0.095 0.000 0.991 185 S CB -0.349 62.806 63.200 -0.075 0.000 0.823 185 S HN 0.514 nan 8.310 nan 0.000 0.469 186 R N 1.079 121.391 120.500 -0.314 0.000 2.075 186 R HA -0.064 4.282 4.340 0.010 0.000 0.232 186 R C 1.954 178.144 176.300 -0.184 0.000 1.126 186 R CA 1.137 57.036 56.100 -0.334 0.000 0.963 186 R CB -0.071 29.853 30.300 -0.627 0.000 0.858 186 R HN 0.235 nan 8.270 nan 0.000 0.435 187 E N 0.450 120.561 120.200 -0.148 0.000 2.077 187 E HA -0.238 4.118 4.350 0.010 0.000 0.193 187 E C 1.929 178.489 176.600 -0.067 0.000 0.989 187 E CA 1.083 57.448 56.400 -0.058 0.000 0.800 187 E CB -0.268 29.430 29.700 -0.004 0.000 0.746 187 E HN 0.342 nan 8.360 nan 0.000 0.452 188 R N 0.536 120.994 120.500 -0.070 0.000 2.073 188 R HA -0.102 4.244 4.340 0.010 0.000 0.234 188 R C 2.232 178.474 176.300 -0.096 0.000 1.134 188 R CA 1.466 57.516 56.100 -0.084 0.000 0.952 188 R CB -0.176 30.109 30.300 -0.025 0.000 0.850 188 R HN 0.146 nan 8.270 nan 0.000 0.433 189 A N 0.689 123.509 122.820 0.000 0.000 1.902 189 A HA -0.082 4.244 4.320 0.010 0.000 0.217 189 A C 2.356 179.963 177.584 0.037 0.000 1.181 189 A CA 1.596 53.692 52.037 0.099 0.000 0.623 189 A CB -0.802 18.224 19.000 0.044 0.000 0.818 189 A HN 0.535 nan 8.150 nan 0.000 0.443 190 A N 0.304 123.110 122.820 -0.023 0.000 1.978 190 A HA -0.132 4.194 4.320 0.010 0.000 0.220 190 A C 2.485 180.043 177.584 -0.043 0.000 1.170 190 A CA 2.371 54.398 52.037 -0.017 0.000 0.636 190 A CB -0.932 18.061 19.000 -0.013 0.000 0.810 190 A HN 1.057 nan 8.150 nan 0.000 0.448 191 S N -0.662 114.961 115.700 -0.128 0.000 2.423 191 S HA -0.183 4.293 4.470 0.010 0.000 0.231 191 S C 1.588 176.062 174.600 -0.210 0.000 1.014 191 S CA 1.143 59.230 58.200 -0.189 0.000 0.965 191 S CB -0.807 62.230 63.200 -0.272 0.000 0.785 191 S HN 0.700 nan 8.310 nan 0.000 0.495 192 H N 1.981 121.050 119.070 -0.001 0.000 2.556 192 H HA 0.395 4.957 4.556 0.010 0.000 0.268 192 H C 1.465 176.795 175.328 0.002 0.000 0.996 192 H CA 0.671 56.719 56.048 -0.000 0.000 1.157 192 H CB -0.529 29.231 29.762 -0.004 0.000 1.355 192 H HN 0.687 nan 8.280 nan 0.000 0.597 193 G N 0.000 108.842 108.800 0.071 0.000 5.446 193 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 193 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 193 G CA 0.000 45.130 45.100 0.051 0.000 0.502 193 G HN 0.000 nan 8.290 nan 0.000 0.925