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 3fgy_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSTQENVQI VKDFFAAXGR GDKKGLLAVS AEDIEWIIPG EWPLAGTHRG DATA SEQUENCE HAALAALLQK ASEXVEISYP EPPEFVAQGE RVLVVGFATG RVKSTNRTFE DATA SEQUENCE DDWVFAITVR KSKVTSIREY IDTLALARAT N 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.898 174.900 -0.004 0.000 0.946 0 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 T N 4.224 118.776 114.554 -0.003 0.000 2.652 3 T HA -0.210 4.140 4.350 0.001 0.000 0.267 3 T C 1.957 176.648 174.700 -0.014 0.000 1.039 3 T CA 2.359 64.458 62.100 -0.000 0.000 1.153 3 T CB -0.410 68.461 68.868 0.006 0.000 0.863 3 T HN 0.861 nan 8.240 nan 0.000 0.428 4 Q N 1.594 121.380 119.800 -0.022 0.000 2.119 4 Q HA -0.053 4.287 4.340 0.001 0.000 0.201 4 Q C 1.873 177.843 176.000 -0.051 0.000 0.972 4 Q CA 1.641 57.418 55.803 -0.043 0.000 0.847 4 Q CB -0.470 28.245 28.738 -0.038 0.000 0.903 4 Q HN 0.536 nan 8.270 nan 0.000 0.433 5 E N 0.418 120.598 120.200 -0.033 0.000 2.106 5 E HA -0.102 4.248 4.350 0.001 0.000 0.192 5 E C 1.758 178.339 176.600 -0.031 0.000 0.984 5 E CA 0.876 57.257 56.400 -0.031 0.000 0.806 5 E CB -0.072 29.616 29.700 -0.019 0.000 0.750 5 E HN 0.459 nan 8.360 nan 0.000 0.458 6 N N 0.555 119.240 118.700 -0.024 0.000 2.188 6 N HA -0.106 4.634 4.740 0.001 0.000 0.184 6 N C 1.961 177.458 175.510 -0.021 0.000 1.018 6 N CA 0.673 53.712 53.050 -0.018 0.000 0.858 6 N CB -0.158 38.325 38.487 -0.006 0.000 0.989 6 N HN 0.006 nan 8.380 nan 0.000 0.426 7 V N 1.460 121.345 119.914 -0.047 0.000 2.287 7 V HA -0.236 3.885 4.120 0.001 0.000 0.248 7 V C 2.537 178.529 176.094 -0.171 0.000 1.053 7 V CA 1.606 63.831 62.300 -0.126 0.000 1.027 7 V CB -0.515 31.171 31.823 -0.228 0.000 0.646 7 V HN 0.239 nan 8.190 nan 0.000 0.447 8 Q N -0.060 119.663 119.800 -0.129 0.000 2.124 8 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 8 Q C 1.907 177.889 176.000 -0.029 0.000 0.977 8 Q CA 1.836 57.583 55.803 -0.093 0.000 0.850 8 Q CB -0.470 28.226 28.738 -0.069 0.000 0.901 8 Q HN 0.673 nan 8.270 nan 0.000 0.429 9 I N -0.969 119.592 120.570 -0.016 0.000 2.208 9 I HA -0.282 3.888 4.170 0.001 0.000 0.245 9 I C 1.989 178.131 176.117 0.040 0.000 1.097 9 I CA 0.901 62.205 61.300 0.008 0.000 1.363 9 I CB -0.290 37.703 38.000 -0.011 0.000 1.051 9 I HN 0.056 nan 8.210 nan 0.000 0.413 10 V N 0.855 120.796 119.914 0.045 0.000 2.295 10 V HA -0.300 3.820 4.120 0.001 0.000 0.246 10 V C 2.417 178.688 176.094 0.294 0.000 1.049 10 V CA 1.861 64.242 62.300 0.136 0.000 1.024 10 V CB -0.689 31.276 31.823 0.237 0.000 0.648 10 V HN 0.390 nan 8.190 nan 0.000 0.447 11 K N -0.216 120.301 120.400 0.196 0.000 2.063 11 K HA -0.212 4.109 4.320 0.001 0.000 0.208 11 K C 1.900 178.604 176.600 0.173 0.000 1.048 11 K CA 1.793 58.198 56.287 0.197 0.000 0.928 11 K CB -0.338 32.168 32.500 0.011 0.000 0.713 11 K HN 0.455 nan 8.250 nan 0.000 0.442 12 D N 0.312 120.779 120.400 0.112 0.000 2.144 12 D HA -0.148 4.492 4.640 0.001 0.000 0.200 12 D C 1.595 177.951 176.300 0.094 0.000 0.978 12 D CA 0.772 54.822 54.000 0.083 0.000 0.833 12 D CB -0.251 40.582 40.800 0.054 0.000 0.961 12 D HN 0.086 nan 8.370 nan 0.000 0.470 13 F N 0.571 120.479 119.950 -0.071 0.000 2.046 13 F HA -0.224 4.304 4.527 0.001 0.000 0.297 13 F C 1.995 177.684 175.800 -0.184 0.000 1.123 13 F CA 1.445 59.331 58.000 -0.191 0.000 1.199 13 F CB -0.384 38.408 39.000 -0.347 0.000 0.972 13 F HN -0.165 nan 8.300 nan 0.000 0.474 14 F N 0.519 120.547 119.950 0.130 0.000 2.234 14 F HA -0.014 4.514 4.527 0.001 0.000 0.299 14 F C 2.537 178.313 175.800 -0.041 0.000 1.087 14 F CA 1.027 59.023 58.000 -0.007 0.000 1.340 14 F CB -1.427 37.600 39.000 0.044 0.000 1.031 14 F HN 0.092 nan 8.300 nan 0.000 0.500 15 A N 0.276 123.181 122.820 0.142 0.000 1.902 15 A HA 0.141 4.462 4.320 0.001 0.000 0.217 15 A C 1.868 179.461 177.584 0.015 0.000 1.181 15 A CA 0.988 53.068 52.037 0.072 0.000 0.623 15 A CB -1.246 17.792 19.000 0.063 0.000 0.818 15 A HN 0.230 nan 8.150 nan 0.000 0.443 19 R N 1.032 121.538 120.500 0.009 0.000 2.285 19 R HA 0.204 4.544 4.340 0.001 0.000 0.213 19 R C 1.718 178.012 176.300 -0.009 0.000 1.068 19 R CA 0.716 56.816 56.100 0.001 0.000 1.004 19 R CB -0.138 30.160 30.300 -0.004 0.000 0.873 19 R HN 0.806 nan 8.270 nan 0.000 0.467 20 G N 2.481 111.270 108.800 -0.018 0.000 2.305 20 G HA2 -0.278 3.683 3.960 0.001 0.000 0.287 20 G HA3 -0.278 3.683 3.960 0.001 0.000 0.287 20 G C -0.478 174.400 174.900 -0.036 0.000 1.036 20 G CA 0.552 45.635 45.100 -0.029 0.000 0.887 20 G HN 0.376 nan 8.290 nan 0.000 0.505 21 D N 0.101 120.475 120.400 -0.043 0.000 2.483 21 D HA 0.295 4.935 4.640 0.001 0.000 0.220 21 D C 1.646 177.908 176.300 -0.064 0.000 1.173 21 D CA -0.402 53.572 54.000 -0.044 0.000 0.964 21 D CB 0.150 40.927 40.800 -0.037 0.000 1.046 21 D HN 0.425 nan 8.370 nan 0.000 0.517 22 K N 1.002 121.366 120.400 -0.059 0.000 2.063 22 K HA -0.132 4.188 4.320 0.001 0.000 0.208 22 K C 1.924 178.474 176.600 -0.083 0.000 1.048 22 K CA 0.987 57.230 56.287 -0.073 0.000 0.928 22 K CB 0.208 32.674 32.500 -0.056 0.000 0.713 22 K HN 0.110 nan 8.250 nan 0.000 0.442 23 K N -0.046 120.318 120.400 -0.060 0.000 2.062 23 K HA -0.027 4.293 4.320 0.001 0.000 0.205 23 K C 2.324 178.890 176.600 -0.057 0.000 1.051 23 K CA 1.082 57.336 56.287 -0.055 0.000 0.941 23 K CB -0.877 31.604 32.500 -0.032 0.000 0.719 23 K HN 0.534 nan 8.250 nan 0.000 0.440 24 G N 0.950 109.720 108.800 -0.049 0.000 2.408 24 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 24 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 24 G C 1.478 176.345 174.900 -0.055 0.000 1.150 24 G CA 0.889 45.965 45.100 -0.040 0.000 0.776 24 G HN 0.325 nan 8.290 nan 0.000 0.542 25 L N 0.634 121.799 121.223 -0.097 0.000 1.994 25 L HA 0.059 4.399 4.340 0.001 0.000 0.208 25 L C 2.672 179.480 176.870 -0.103 0.000 1.071 25 L CA 1.495 56.248 54.840 -0.145 0.000 0.745 25 L CB -0.491 41.437 42.059 -0.218 0.000 0.892 25 L HN 0.200 nan 8.230 nan 0.000 0.431 26 L N -0.527 120.594 121.223 -0.169 0.000 2.191 26 L HA -0.142 4.199 4.340 0.001 0.000 0.212 26 L C 2.616 179.409 176.870 -0.128 0.000 1.103 26 L CA 0.933 55.583 54.840 -0.317 0.000 0.769 26 L CB -1.024 40.745 42.059 -0.484 0.000 0.908 26 L HN 0.405 nan 8.230 nan 0.000 0.438 27 A N 0.187 122.979 122.820 -0.046 0.000 2.019 27 A HA -0.096 4.224 4.320 0.001 0.000 0.219 27 A C 1.901 179.511 177.584 0.044 0.000 1.164 27 A CA 1.664 53.708 52.037 0.011 0.000 0.644 27 A CB -0.483 18.519 19.000 0.004 0.000 0.805 27 A HN 0.356 nan 8.150 nan 0.000 0.449 28 V N -3.604 116.347 119.914 0.061 0.000 3.271 28 V HA 0.385 4.506 4.120 0.001 0.000 0.327 28 V C 0.145 176.316 176.094 0.127 0.000 1.389 28 V CA -0.043 62.312 62.300 0.091 0.000 1.156 28 V CB -0.365 31.519 31.823 0.101 0.000 1.103 28 V HN 0.173 nan 8.190 nan 0.000 0.453 29 S N 1.821 117.616 115.700 0.159 0.000 2.502 29 S HA 0.840 5.310 4.470 0.001 0.000 0.304 29 S C 0.360 175.133 174.600 0.287 0.000 1.097 29 S CA -0.033 58.297 58.200 0.217 0.000 1.045 29 S CB 1.632 65.000 63.200 0.280 0.000 1.019 29 S HN 0.886 nan 8.310 nan 0.000 0.481 30 A N 2.044 124.964 122.820 0.165 0.000 2.531 30 A HA 0.163 4.483 4.320 0.001 0.000 0.236 30 A C 1.099 178.718 177.584 0.059 0.000 1.062 30 A CA -0.025 52.073 52.037 0.103 0.000 0.760 30 A CB -0.050 18.971 19.000 0.034 0.000 0.995 30 A HN 0.946 nan 8.150 nan 0.000 0.501 31 E N 0.570 120.683 120.200 -0.145 0.000 2.209 31 E HA -0.148 4.202 4.350 0.001 0.000 0.196 31 E C -0.124 176.326 176.600 -0.250 0.000 0.993 31 E CA 1.262 57.360 56.400 -0.503 0.000 0.819 31 E CB 0.093 29.582 29.700 -0.350 0.000 0.745 31 E HN 0.668 nan 8.360 nan 0.000 0.477 32 D N 0.563 120.910 120.400 -0.089 0.000 2.643 32 D HA 0.104 4.744 4.640 0.001 0.000 0.244 32 D C 0.254 176.570 176.300 0.028 0.000 1.257 32 D CA -0.154 53.830 54.000 -0.026 0.000 0.831 32 D CB 0.164 40.950 40.800 -0.024 0.000 1.043 32 D HN 0.169 nan 8.370 nan 0.000 0.488 33 I N 1.574 122.186 120.570 0.069 0.000 2.826 33 I HA -0.126 4.044 4.170 0.001 0.000 0.295 33 I C 0.256 176.456 176.117 0.138 0.000 1.213 33 I CA 0.707 62.072 61.300 0.109 0.000 1.436 33 I CB 0.505 38.615 38.000 0.183 0.000 1.348 33 I HN -0.088 nan 8.210 nan 0.000 0.570 34 E N 8.287 128.557 120.200 0.116 0.000 2.165 34 E HA 0.167 4.517 4.350 0.001 0.000 0.266 34 E C -1.857 174.875 176.600 0.220 0.000 0.889 34 E CA -0.831 55.658 56.400 0.148 0.000 0.756 34 E CB 1.076 30.826 29.700 0.082 0.000 1.131 34 E HN 0.609 nan 8.360 nan 0.000 0.411 35 W N 7.639 128.992 121.300 0.088 0.000 2.424 35 W HA 0.437 5.097 4.660 0.001 0.000 0.318 35 W C -1.671 174.913 176.519 0.108 0.000 1.016 35 W CA -1.276 56.127 57.345 0.096 0.000 1.268 35 W CB 0.469 30.005 29.460 0.127 0.000 1.297 35 W HN 0.469 nan 8.180 nan 0.000 0.428 36 I N 7.799 128.613 120.570 0.407 0.000 2.321 36 I HA 0.332 4.503 4.170 0.001 0.000 0.291 36 I C 0.001 176.236 176.117 0.197 0.000 0.998 36 I CA -0.689 60.733 61.300 0.204 0.000 1.227 36 I CB 1.230 39.261 38.000 0.051 0.000 1.368 36 I HN 0.136 nan 8.210 nan 0.000 0.466 37 I N 8.555 129.212 120.570 0.145 0.000 2.410 37 I HA 0.377 4.547 4.170 0.001 0.000 0.286 37 I C -2.245 173.933 176.117 0.102 0.000 1.009 37 I CA -1.849 59.526 61.300 0.125 0.000 1.111 37 I CB 1.932 39.980 38.000 0.079 0.000 1.262 37 I HN 0.311 nan 8.210 nan 0.000 0.443 38 P HA 0.516 nan 4.420 nan 0.000 0.282 38 P C 0.176 177.619 177.300 0.238 0.000 1.287 38 P CA 0.219 63.379 63.100 0.101 0.000 0.792 38 P CB 1.358 33.075 31.700 0.028 0.000 1.163 39 G N 0.002 108.900 108.800 0.162 0.000 2.548 39 G HA2 -0.110 3.850 3.960 0.001 0.000 0.208 39 G HA3 -0.110 3.850 3.960 0.001 0.000 0.208 39 G C -1.354 173.682 174.900 0.226 0.000 1.308 39 G CA -0.546 44.674 45.100 0.199 0.000 0.924 39 G HN 0.576 nan 8.290 nan 0.000 0.540 40 E N 0.699 121.060 120.200 0.269 0.000 2.580 40 E HA 0.448 4.798 4.350 0.001 0.000 0.248 40 E C -0.456 176.325 176.600 0.302 0.000 1.018 40 E CA -0.580 55.936 56.400 0.193 0.000 0.775 40 E CB 1.325 31.080 29.700 0.091 0.000 1.378 40 E HN 0.775 nan 8.360 nan 0.000 0.401 41 W N 1.638 122.901 121.300 -0.061 0.000 3.059 41 W HA 0.331 4.991 4.660 0.000 0.000 0.329 41 W C -2.896 173.585 176.519 -0.063 0.000 1.246 41 W CA -2.001 55.299 57.345 -0.075 0.000 1.190 41 W CB -0.594 28.796 29.460 -0.116 0.000 1.423 41 W HN -0.033 nan 8.180 nan 0.000 0.571 42 P HA -0.135 nan 4.420 nan 0.000 0.217 42 P C 1.660 178.675 177.300 -0.475 0.000 1.148 42 P CA 2.013 64.967 63.100 -0.243 0.000 0.828 42 P CB 0.397 32.022 31.700 -0.124 0.000 0.783 43 L N -2.272 118.369 121.223 -0.970 0.000 2.554 43 L HA 0.154 4.494 4.340 0.001 0.000 0.226 43 L C 1.129 177.539 176.870 -0.767 0.000 1.137 43 L CA -0.465 53.802 54.840 -0.956 0.000 0.863 43 L CB -0.819 40.515 42.059 -1.208 0.000 0.985 43 L HN -0.115 nan 8.230 nan 0.000 0.451 44 A N 0.710 122.988 122.820 -0.902 0.000 2.531 44 A HA 0.484 4.804 4.320 0.001 0.000 0.236 44 A C 0.773 178.219 177.584 -0.231 0.000 1.062 44 A CA 0.881 52.676 52.037 -0.404 0.000 0.760 44 A CB -0.086 18.789 19.000 -0.208 0.000 0.995 44 A HN 0.404 nan 8.150 nan 0.000 0.501 45 G N 0.035 108.733 108.800 -0.169 0.000 2.369 45 G HA2 0.406 4.367 3.960 0.001 0.000 0.295 45 G HA3 0.406 4.367 3.960 0.001 0.000 0.295 45 G C -0.706 174.015 174.900 -0.298 0.000 1.298 45 G CA -0.229 44.702 45.100 -0.282 0.000 0.940 45 G HN 1.036 nan 8.290 nan 0.000 0.536 46 T N 1.754 116.100 114.554 -0.346 0.000 2.772 46 T HA 0.613 4.964 4.350 0.001 0.000 0.288 46 T C -0.683 173.822 174.700 -0.325 0.000 0.994 46 T CA -0.368 61.613 62.100 -0.199 0.000 0.951 46 T CB 0.498 69.313 68.868 -0.087 0.000 0.933 46 T HN 0.483 nan 8.240 nan 0.000 0.447 47 H N 3.237 122.310 119.070 0.005 0.000 2.541 47 H HA 0.462 5.018 4.556 0.001 0.000 0.316 47 H C 0.017 175.389 175.328 0.073 0.000 1.043 47 H CA -0.561 55.488 56.048 0.001 0.000 1.232 47 H CB 1.534 31.257 29.762 -0.064 0.000 1.406 47 H HN 0.377 nan 8.280 nan 0.000 0.469 48 R N 2.194 122.771 120.500 0.128 0.000 2.483 48 R HA 0.472 4.812 4.340 0.001 0.000 0.303 48 R C -0.502 175.855 176.300 0.095 0.000 0.987 48 R CA -0.214 55.952 56.100 0.110 0.000 0.881 48 R CB 1.257 31.589 30.300 0.053 0.000 1.177 48 R HN 0.985 nan 8.270 nan 0.000 0.451 49 G N 1.883 110.754 108.800 0.118 0.000 2.603 49 G HA2 -0.191 3.769 3.960 0.001 0.000 0.686 49 G HA3 -0.191 3.769 3.960 0.001 0.000 0.686 49 G C 0.033 175.054 174.900 0.201 0.000 1.286 49 G CA -0.307 44.848 45.100 0.092 0.000 0.871 49 G HN 0.836 nan 8.290 nan 0.000 0.568 50 H N 0.196 119.304 119.070 0.064 0.000 2.353 50 H HA 0.004 4.561 4.556 0.001 0.000 0.300 50 H C 3.083 178.436 175.328 0.042 0.000 1.090 50 H CA 1.710 57.793 56.048 0.059 0.000 1.327 50 H CB 0.097 29.885 29.762 0.044 0.000 1.383 50 H HN 0.717 nan 8.280 nan 0.000 0.508 51 A N 1.280 124.198 122.820 0.162 0.000 1.908 51 A HA -0.186 4.134 4.320 0.001 0.000 0.218 51 A C 2.565 180.188 177.584 0.065 0.000 1.181 51 A CA 1.538 53.625 52.037 0.084 0.000 0.627 51 A CB -0.880 18.154 19.000 0.056 0.000 0.818 51 A HN 0.479 nan 8.150 nan 0.000 0.445 52 A N -0.601 122.270 122.820 0.086 0.000 1.898 52 A HA -0.005 4.315 4.320 0.001 0.000 0.216 52 A C 2.137 179.754 177.584 0.054 0.000 1.181 52 A CA 1.707 53.797 52.037 0.088 0.000 0.620 52 A CB -0.638 18.440 19.000 0.130 0.000 0.819 52 A HN 0.720 nan 8.150 nan 0.000 0.442 53 L N -0.119 121.162 121.223 0.096 0.000 2.017 53 L HA -0.082 4.258 4.340 0.001 0.000 0.208 53 L C 2.641 179.495 176.870 -0.026 0.000 1.073 53 L CA 2.325 57.208 54.840 0.072 0.000 0.745 53 L CB -0.829 41.345 42.059 0.193 0.000 0.894 53 L HN 0.337 nan 8.230 nan 0.000 0.432 54 A N -0.574 122.240 122.820 -0.011 0.000 1.902 54 A HA -0.066 4.255 4.320 0.001 0.000 0.217 54 A C 2.439 179.985 177.584 -0.063 0.000 1.181 54 A CA 1.750 53.761 52.037 -0.043 0.000 0.623 54 A CB -1.150 17.835 19.000 -0.025 0.000 0.818 54 A HN 0.585 nan 8.150 nan 0.000 0.443 55 A N -0.501 122.288 122.820 -0.052 0.000 1.930 55 A HA 0.009 4.329 4.320 0.001 0.000 0.217 55 A C 2.116 179.623 177.584 -0.128 0.000 1.175 55 A CA 1.676 53.673 52.037 -0.066 0.000 0.627 55 A CB -0.562 18.418 19.000 -0.033 0.000 0.815 55 A HN 0.734 nan 8.150 nan 0.000 0.443 56 L N -0.131 120.966 121.223 -0.210 0.000 2.056 56 L HA -0.075 4.266 4.340 0.001 0.000 0.207 56 L C 2.191 178.872 176.870 -0.314 0.000 1.078 56 L CA 1.626 56.227 54.840 -0.397 0.000 0.749 56 L CB -0.512 41.090 42.059 -0.762 0.000 0.901 56 L HN 0.375 nan 8.230 nan 0.000 0.433 57 L N -0.825 120.258 121.223 -0.233 0.000 2.046 57 L HA -0.238 4.102 4.340 0.001 0.000 0.208 57 L C 2.773 179.579 176.870 -0.106 0.000 1.077 57 L CA 1.766 56.515 54.840 -0.152 0.000 0.747 57 L CB -1.006 40.987 42.059 -0.110 0.000 0.896 57 L HN 0.449 nan 8.230 nan 0.000 0.432 58 Q N 0.558 120.300 119.800 -0.096 0.000 2.050 58 Q HA -0.260 4.080 4.340 0.001 0.000 0.202 58 Q C 2.305 178.261 176.000 -0.074 0.000 0.980 58 Q CA 2.077 57.839 55.803 -0.069 0.000 0.840 58 Q CB -0.196 28.508 28.738 -0.057 0.000 0.898 58 Q HN 0.508 nan 8.270 nan 0.000 0.424 59 K N -0.665 119.673 120.400 -0.103 0.000 2.026 59 K HA -0.100 4.220 4.320 0.001 0.000 0.208 59 K C 2.220 178.761 176.600 -0.098 0.000 1.048 59 K CA 1.314 57.538 56.287 -0.105 0.000 0.929 59 K CB -0.563 31.853 32.500 -0.140 0.000 0.713 59 K HN 0.423 nan 8.250 nan 0.000 0.439 60 A N 0.466 123.212 122.820 -0.122 0.000 1.883 60 A HA -0.201 4.119 4.320 0.001 0.000 0.217 60 A C 2.184 179.760 177.584 -0.012 0.000 1.186 60 A CA 2.251 54.245 52.037 -0.071 0.000 0.624 60 A CB -1.070 17.881 19.000 -0.082 0.000 0.822 60 A HN 0.451 nan 8.150 nan 0.000 0.444 61 S N -0.638 115.051 115.700 -0.019 0.000 2.370 61 S HA -0.117 4.353 4.470 0.001 0.000 0.226 61 S C 1.071 175.673 174.600 0.003 0.000 1.033 61 S CA 1.108 59.308 58.200 0.001 0.000 1.011 61 S CB -0.416 62.779 63.200 -0.009 0.000 0.852 61 S HN 0.572 nan 8.310 nan 0.000 0.457 65 E N 4.457 124.690 120.200 0.054 0.000 2.134 65 E HA 0.673 5.024 4.350 0.001 0.000 0.278 65 E C -1.309 175.254 176.600 -0.061 0.000 0.959 65 E CA -0.562 55.836 56.400 -0.002 0.000 0.783 65 E CB 1.353 31.041 29.700 -0.021 0.000 1.095 65 E HN 0.618 nan 8.360 nan 0.000 0.399 66 I N 2.803 123.323 120.570 -0.082 0.000 2.569 66 I HA 0.307 4.478 4.170 0.001 0.000 0.296 66 I C -0.340 175.594 176.117 -0.304 0.000 1.028 66 I CA -0.728 60.441 61.300 -0.219 0.000 1.082 66 I CB 2.184 40.078 38.000 -0.175 0.000 1.264 66 I HN 0.371 nan 8.210 nan 0.000 0.429 67 S N 4.290 119.718 115.700 -0.453 0.000 2.548 67 S HA 0.642 5.113 4.470 0.001 0.000 0.286 67 S C -1.619 172.671 174.600 -0.516 0.000 1.098 67 S CA -0.411 57.582 58.200 -0.346 0.000 0.930 67 S CB 1.010 64.118 63.200 -0.153 0.000 1.070 67 S HN 0.366 nan 8.310 nan 0.000 0.480 68 Y N 3.498 123.842 120.300 0.074 0.000 2.464 68 Y HA 0.376 4.927 4.550 0.001 0.000 0.326 68 Y C -1.694 174.277 175.900 0.119 0.000 0.969 68 Y CA -1.802 56.375 58.100 0.129 0.000 1.270 68 Y CB 1.065 39.608 38.460 0.139 0.000 1.103 68 Y HN 0.535 nan 8.280 nan 0.000 0.491 69 P HA -0.132 nan 4.420 nan 0.000 0.218 69 P C -0.476 176.902 177.300 0.131 0.000 1.148 69 P CA 1.420 64.618 63.100 0.164 0.000 0.822 69 P CB 0.563 32.359 31.700 0.161 0.000 0.784 70 E N -1.081 119.209 120.200 0.150 0.000 2.312 70 E HA 0.416 4.767 4.350 0.001 0.000 0.267 70 E C -2.616 174.044 176.600 0.099 0.000 0.894 70 E CA -2.567 53.887 56.400 0.090 0.000 0.773 70 E CB 0.906 30.628 29.700 0.037 0.000 1.241 70 E HN -0.074 nan 8.360 nan 0.000 0.432 71 P HA 0.095 nan 4.420 nan 0.000 0.269 71 P C -2.340 174.958 177.300 -0.003 0.000 1.209 71 P CA -0.840 62.290 63.100 0.049 0.000 0.776 71 P CB -0.243 31.495 31.700 0.063 0.000 0.876 72 P HA 0.142 nan 4.420 nan 0.000 0.274 72 P C -0.570 176.606 177.300 -0.207 0.000 1.237 72 P CA -0.213 62.759 63.100 -0.214 0.000 0.793 72 P CB 0.943 32.460 31.700 -0.306 0.000 0.977 73 E N 0.870 120.897 120.200 -0.289 0.000 2.266 73 E HA 0.324 4.675 4.350 0.001 0.000 0.277 73 E C -1.206 175.180 176.600 -0.357 0.000 1.018 73 E CA -0.579 55.714 56.400 -0.178 0.000 0.840 73 E CB 0.409 30.031 29.700 -0.131 0.000 1.082 73 E HN 0.229 nan 8.360 nan 0.000 0.395 74 F N 2.794 122.740 119.950 -0.005 0.000 2.427 74 F HA 0.345 4.873 4.527 0.001 0.000 0.346 74 F C -0.295 175.510 175.800 0.009 0.000 1.120 74 F CA -0.764 57.246 58.000 0.016 0.000 1.033 74 F CB 1.794 40.809 39.000 0.024 0.000 1.126 74 F HN 0.114 nan 8.300 nan 0.000 0.462 75 V N 3.315 123.313 119.914 0.141 0.000 2.376 75 V HA 0.842 4.963 4.120 0.001 0.000 0.287 75 V C -0.409 175.748 176.094 0.104 0.000 1.015 75 V CA -0.636 61.720 62.300 0.092 0.000 0.834 75 V CB 1.105 32.949 31.823 0.035 0.000 1.001 75 V HN 0.909 nan 8.190 nan 0.000 0.428 76 A N 4.358 127.237 122.820 0.097 0.000 2.498 76 A HA 0.914 5.234 4.320 0.001 0.000 0.298 76 A C -0.977 176.638 177.584 0.051 0.000 1.075 76 A CA -0.643 51.446 52.037 0.086 0.000 0.714 76 A CB 2.315 21.379 19.000 0.107 0.000 1.299 76 A HN 0.671 nan 8.150 nan 0.000 0.407 77 Q N 0.840 120.664 119.800 0.041 0.000 2.374 77 Q HA 0.469 4.810 4.340 0.001 0.000 0.250 77 Q C 0.507 176.520 176.000 0.022 0.000 0.918 77 Q CA 0.505 56.324 55.803 0.026 0.000 0.778 77 Q CB 1.427 30.178 28.738 0.022 0.000 1.328 77 Q HN 2.321 nan 8.270 nan 0.000 0.445 78 G N 2.892 111.702 108.800 0.016 0.000 2.596 78 G HA2 -0.379 3.581 3.960 0.001 0.000 0.304 78 G HA3 -0.379 3.581 3.960 0.001 0.000 0.304 78 G C 0.436 175.343 174.900 0.011 0.000 1.189 78 G CA 0.590 45.697 45.100 0.011 0.000 0.986 78 G HN 0.681 nan 8.290 nan 0.000 0.548 79 E N 0.783 120.988 120.200 0.009 0.000 2.489 79 E HA 0.167 4.517 4.350 0.001 0.000 0.193 79 E C 1.094 177.701 176.600 0.012 0.000 1.057 79 E CA -0.085 56.319 56.400 0.006 0.000 0.866 79 E CB 0.282 29.982 29.700 0.000 0.000 0.916 79 E HN 0.229 nan 8.360 nan 0.000 0.500 80 R N 0.874 121.388 120.500 0.024 0.000 2.265 80 R HA 0.249 4.590 4.340 0.001 0.000 0.328 80 R C -1.418 174.917 176.300 0.058 0.000 0.969 80 R CA -0.363 55.758 56.100 0.035 0.000 0.832 80 R CB 0.943 31.262 30.300 0.032 0.000 1.139 80 R HN -0.203 nan 8.270 nan 0.000 0.457 81 V N 6.373 126.336 119.914 0.080 0.000 2.409 81 V HA 0.410 4.531 4.120 0.001 0.000 0.290 81 V C -1.039 175.150 176.094 0.158 0.000 1.017 81 V CA -0.871 61.512 62.300 0.139 0.000 0.841 81 V CB 1.504 33.430 31.823 0.172 0.000 1.003 81 V HN 0.495 nan 8.190 nan 0.000 0.426 82 L N 6.049 127.358 121.223 0.144 0.000 2.287 82 L HA 0.594 4.934 4.340 0.001 0.000 0.287 82 L C -0.101 176.810 176.870 0.068 0.000 1.022 82 L CA -0.107 54.803 54.840 0.118 0.000 0.814 82 L CB 1.858 43.954 42.059 0.062 0.000 1.217 82 L HN 0.425 nan 8.230 nan 0.000 0.420 83 V N 4.525 124.486 119.914 0.078 0.000 2.398 83 V HA 0.582 4.703 4.120 0.001 0.000 0.286 83 V C -0.168 175.915 176.094 -0.017 0.000 1.026 83 V CA -0.774 61.446 62.300 -0.132 0.000 0.868 83 V CB 1.836 33.578 31.823 -0.136 0.000 0.982 83 V HN 0.403 nan 8.190 nan 0.000 0.443 84 V N 3.941 123.682 119.914 -0.288 0.000 2.448 84 V HA 0.987 5.108 4.120 0.001 0.000 0.295 84 V C 0.535 176.169 176.094 -0.766 0.000 1.025 84 V CA 0.100 62.164 62.300 -0.393 0.000 0.859 84 V CB 1.249 32.928 31.823 -0.240 0.000 0.988 84 V HN 1.084 nan 8.190 nan 0.000 0.431 85 G N 2.843 110.802 108.800 -1.401 0.000 2.619 85 G HA2 0.723 4.683 3.960 0.001 0.000 0.305 85 G HA3 0.723 4.683 3.960 0.001 0.000 0.305 85 G C -2.164 171.978 174.900 -1.264 0.000 1.330 85 G CA -0.546 43.679 45.100 -1.458 0.000 0.789 85 G HN 0.570 nan 8.290 nan 0.000 0.487 86 F N 0.259 119.849 119.950 -0.600 0.000 2.581 86 F HA 0.778 5.305 4.527 0.000 0.000 0.311 86 F C -0.349 175.651 175.800 0.334 0.000 1.113 86 F CA -0.542 57.375 58.000 -0.139 0.000 0.935 86 F CB 2.002 40.941 39.000 -0.101 0.000 1.232 86 F HN 0.876 nan 8.300 nan 0.000 0.445 87 A N 2.831 125.450 122.820 -0.334 0.000 2.401 87 A HA 0.791 5.111 4.320 0.001 0.000 0.310 87 A C -0.772 176.337 177.584 -0.791 0.000 1.075 87 A CA -0.313 51.500 52.037 -0.373 0.000 0.746 87 A CB 1.353 20.287 19.000 -0.110 0.000 1.277 87 A HN 0.890 nan 8.150 nan 0.000 0.425 88 T N -0.919 113.314 114.554 -0.536 0.000 2.888 88 T HA 0.845 5.196 4.350 0.001 0.000 0.284 88 T C 0.064 174.358 174.700 -0.676 0.000 1.017 88 T CA -0.096 61.687 62.100 -0.528 0.000 1.022 88 T CB 1.788 70.509 68.868 -0.244 0.000 1.013 88 T HN 1.779 nan 8.240 nan 0.000 0.465 89 G N 0.582 108.728 108.800 -1.091 0.000 2.684 89 G HA2 0.653 4.613 3.960 0.001 0.000 0.290 89 G HA3 0.653 4.613 3.960 0.001 0.000 0.290 89 G C -1.807 172.623 174.900 -0.783 0.000 1.425 89 G CA -1.187 43.273 45.100 -1.067 0.000 0.822 89 G HN 0.856 nan 8.290 nan 0.000 0.482 90 R N 0.374 120.713 120.500 -0.269 0.000 2.514 90 R HA 0.550 4.891 4.340 0.001 0.000 0.296 90 R C -1.258 175.113 176.300 0.119 0.000 1.012 90 R CA -0.515 55.552 56.100 -0.054 0.000 0.897 90 R CB 2.111 32.377 30.300 -0.056 0.000 1.184 90 R HN 0.375 nan 8.270 nan 0.000 0.440 91 V N 6.006 126.044 119.914 0.208 0.000 2.470 91 V HA 0.068 4.188 4.120 0.001 0.000 0.276 91 V C 1.006 177.161 176.094 0.102 0.000 1.040 91 V CA 0.088 62.502 62.300 0.189 0.000 1.008 91 V CB 1.341 33.273 31.823 0.182 0.000 0.990 91 V HN 0.873 nan 8.190 nan 0.000 0.477 92 K N 2.505 122.953 120.400 0.080 0.000 2.148 92 K HA -0.116 4.205 4.320 0.001 0.000 0.204 92 K C 2.220 178.844 176.600 0.041 0.000 1.050 92 K CA 1.417 57.733 56.287 0.049 0.000 0.942 92 K CB -0.070 32.452 32.500 0.038 0.000 0.724 92 K HN 0.819 nan 8.250 nan 0.000 0.446 93 S N 0.427 116.154 115.700 0.044 0.000 2.371 93 S HA -0.126 4.344 4.470 0.001 0.000 0.224 93 S C 2.147 176.768 174.600 0.035 0.000 1.029 93 S CA 1.541 59.761 58.200 0.034 0.000 0.978 93 S CB -0.590 62.629 63.200 0.030 0.000 0.833 93 S HN 0.380 nan 8.310 nan 0.000 0.466 94 T N -2.087 112.494 114.554 0.046 0.000 3.057 94 T HA 0.196 4.547 4.350 0.001 0.000 0.254 94 T C 0.931 175.656 174.700 0.041 0.000 1.094 94 T CA 0.653 62.779 62.100 0.043 0.000 1.088 94 T CB -0.707 68.192 68.868 0.052 0.000 0.934 94 T HN 0.431 nan 8.240 nan 0.000 0.497 95 N N 0.841 119.568 118.700 0.045 0.000 2.778 95 N HA -0.182 4.559 4.740 0.001 0.000 0.249 95 N C -0.559 174.975 175.510 0.039 0.000 1.069 95 N CA 0.580 53.651 53.050 0.036 0.000 0.831 95 N CB -1.360 37.141 38.487 0.023 0.000 1.142 95 N HN 0.625 nan 8.380 nan 0.000 0.573 96 R N 0.270 120.807 120.500 0.061 0.000 2.410 96 R HA 0.377 4.718 4.340 0.001 0.000 0.288 96 R C 0.564 176.922 176.300 0.097 0.000 1.051 96 R CA 0.317 56.460 56.100 0.070 0.000 1.021 96 R CB 0.786 31.134 30.300 0.080 0.000 1.032 96 R HN 0.356 nan 8.270 nan 0.000 0.481 97 T N -0.330 114.258 114.554 0.057 0.000 2.934 97 T HA 0.650 5.001 4.350 0.001 0.000 0.283 97 T C -0.201 174.552 174.700 0.088 0.000 1.005 97 T CA -0.712 61.383 62.100 -0.008 0.000 1.041 97 T CB 0.831 69.654 68.868 -0.075 0.000 1.042 97 T HN 0.513 nan 8.240 nan 0.000 0.505 98 F N -1.666 118.254 119.950 -0.050 0.000 2.685 98 F HA 0.874 5.402 4.527 0.001 0.000 0.315 98 F C -0.986 174.760 175.800 -0.091 0.000 1.126 98 F CA -1.262 56.697 58.000 -0.068 0.000 0.950 98 F CB 1.419 40.358 39.000 -0.102 0.000 1.360 98 F HN 0.638 nan 8.300 nan 0.000 0.469 99 E N 0.103 120.379 120.200 0.127 0.000 2.343 99 E HA 0.457 4.807 4.350 0.001 0.000 0.270 99 E C -2.094 174.539 176.600 0.055 0.000 0.895 99 E CA -0.973 55.406 56.400 -0.035 0.000 0.767 99 E CB 2.732 32.508 29.700 0.126 0.000 1.248 99 E HN 0.640 nan 8.360 nan 0.000 0.440 100 D N 1.125 121.408 120.400 -0.194 0.000 2.764 100 D HA 0.132 4.773 4.640 0.001 0.000 0.227 100 D C -1.609 174.724 176.300 0.055 0.000 1.347 100 D CA -0.431 53.592 54.000 0.037 0.000 0.953 100 D CB 1.160 42.059 40.800 0.164 0.000 1.476 100 D HN 0.179 nan 8.370 nan 0.000 0.585 101 D N 4.064 124.590 120.400 0.210 0.000 2.295 101 D HA 0.284 4.925 4.640 0.001 0.000 0.248 101 D C -0.269 176.152 176.300 0.202 0.000 1.154 101 D CA -0.173 53.938 54.000 0.184 0.000 0.857 101 D CB 0.771 41.680 40.800 0.182 0.000 1.117 101 D HN 0.379 nan 8.370 nan 0.000 0.468 102 W N 1.121 122.523 121.300 0.170 0.000 2.962 102 W HA 0.633 5.293 4.660 0.000 0.000 0.341 102 W C -1.722 174.927 176.519 0.215 0.000 1.155 102 W CA -1.057 56.411 57.345 0.206 0.000 1.165 102 W CB 0.615 30.247 29.460 0.286 0.000 1.435 102 W HN -0.088 nan 8.180 nan 0.000 0.546 103 V N 2.204 122.498 119.914 0.633 0.000 2.588 103 V HA 0.424 4.544 4.120 0.001 0.000 0.304 103 V C -1.332 175.211 176.094 0.748 0.000 1.042 103 V CA -0.585 62.046 62.300 0.552 0.000 0.877 103 V CB 1.949 33.897 31.823 0.208 0.000 0.996 103 V HN 0.396 nan 8.190 nan 0.000 0.425 104 F N 3.127 123.344 119.950 0.444 0.000 2.361 104 F HA 0.723 5.250 4.527 0.000 0.000 0.364 104 F C 0.577 176.511 175.800 0.223 0.000 1.117 104 F CA -0.735 57.444 58.000 0.298 0.000 1.071 104 F CB 1.644 40.760 39.000 0.192 0.000 1.188 104 F HN 0.542 nan 8.300 nan 0.000 0.464 105 A N 6.408 129.430 122.820 0.337 0.000 2.252 105 A HA 0.774 5.094 4.320 0.001 0.000 0.309 105 A C -0.479 177.189 177.584 0.140 0.000 1.285 105 A CA -0.410 51.769 52.037 0.237 0.000 0.900 105 A CB 0.001 19.167 19.000 0.277 0.000 1.157 105 A HN 0.702 nan 8.150 nan 0.000 0.536 106 I N 1.973 122.605 120.570 0.104 0.000 2.509 106 I HA 0.363 4.534 4.170 0.001 0.000 0.293 106 I C -0.271 175.848 176.117 0.003 0.000 1.020 106 I CA -0.415 60.894 61.300 0.015 0.000 1.088 106 I CB 2.605 40.606 38.000 0.002 0.000 1.267 106 I HN 0.506 nan 8.210 nan 0.000 0.430 107 T N 5.106 119.638 114.554 -0.035 0.000 2.779 107 T HA 0.486 4.837 4.350 0.001 0.000 0.280 107 T C -0.206 174.457 174.700 -0.062 0.000 0.987 107 T CA -0.494 61.589 62.100 -0.030 0.000 0.966 107 T CB 1.738 70.596 68.868 -0.016 0.000 0.933 107 T HN 0.186 nan 8.240 nan 0.000 0.442 108 V N 4.048 123.934 119.914 -0.047 0.000 2.472 108 V HA 0.650 4.770 4.120 0.001 0.000 0.290 108 V C 0.110 176.185 176.094 -0.031 0.000 1.037 108 V CA -0.887 61.380 62.300 -0.056 0.000 0.908 108 V CB 1.535 33.329 31.823 -0.049 0.000 0.985 108 V HN 0.686 nan 8.190 nan 0.000 0.454 109 R N 2.845 123.327 120.500 -0.029 0.000 2.574 109 R HA 0.520 4.860 4.340 0.001 0.000 0.288 109 R C -0.400 175.894 176.300 -0.010 0.000 1.004 109 R CA -0.783 55.308 56.100 -0.015 0.000 0.895 109 R CB 1.231 31.524 30.300 -0.012 0.000 1.191 109 R HN 0.507 nan 8.270 nan 0.000 0.444 110 K N 2.062 122.459 120.400 -0.006 0.000 3.177 110 K HA -0.230 4.090 4.320 0.001 0.000 0.266 110 K C -0.633 175.966 176.600 -0.001 0.000 0.937 110 K CA 1.448 57.734 56.287 -0.002 0.000 0.702 110 K CB -1.856 30.645 32.500 0.001 0.000 1.365 110 K HN 0.971 nan 8.250 nan 0.000 0.466 111 S N -2.457 113.240 115.700 -0.006 0.000 3.382 111 S HA -0.220 4.250 4.470 0.001 0.000 0.293 111 S C 0.088 174.685 174.600 -0.005 0.000 1.262 111 S CA 1.611 59.808 58.200 -0.006 0.000 0.969 111 S CB -0.724 62.476 63.200 0.000 0.000 1.136 111 S HN 0.523 nan 8.310 nan 0.000 0.635 112 K N 0.559 120.953 120.400 -0.011 0.000 2.371 112 K HA 0.551 4.871 4.320 0.001 0.000 0.251 112 K C -0.159 176.406 176.600 -0.059 0.000 0.934 112 K CA -0.860 55.420 56.287 -0.011 0.000 0.798 112 K CB 2.172 34.687 32.500 0.024 0.000 1.204 112 K HN 0.020 nan 8.250 nan 0.000 0.427 113 V N 2.871 122.711 119.914 -0.124 0.000 2.493 113 V HA -0.066 4.055 4.120 0.001 0.000 0.292 113 V C 1.484 177.483 176.094 -0.159 0.000 1.016 113 V CA 0.804 62.943 62.300 -0.268 0.000 1.097 113 V CB 0.302 31.719 31.823 -0.677 0.000 0.947 113 V HN 1.074 nan 8.190 nan 0.000 0.479 114 T N 0.359 114.835 114.554 -0.130 0.000 3.019 114 T HA 0.188 4.538 4.350 0.001 0.000 0.247 114 T C 0.597 175.266 174.700 -0.051 0.000 0.992 114 T CA 0.140 62.205 62.100 -0.059 0.000 1.036 114 T CB 0.484 69.332 68.868 -0.033 0.000 1.063 114 T HN 0.508 nan 8.240 nan 0.000 0.476 115 S N 0.656 116.307 115.700 -0.082 0.000 2.571 115 S HA 0.744 5.215 4.470 0.001 0.000 0.284 115 S C -1.175 173.355 174.600 -0.116 0.000 1.128 115 S CA -0.783 57.383 58.200 -0.057 0.000 0.970 115 S CB 1.690 64.878 63.200 -0.020 0.000 1.039 115 S HN 0.414 nan 8.310 nan 0.000 0.485 116 I N 2.433 122.921 120.570 -0.137 0.000 2.533 116 I HA 0.542 4.713 4.170 0.001 0.000 0.290 116 I C -0.283 175.752 176.117 -0.136 0.000 1.056 116 I CA -0.588 60.567 61.300 -0.242 0.000 1.057 116 I CB 2.083 39.673 38.000 -0.683 0.000 1.240 116 I HN 0.418 nan 8.210 nan 0.000 0.423 117 R N 5.547 125.985 120.500 -0.102 0.000 2.513 117 R HA 0.462 4.802 4.340 0.001 0.000 0.301 117 R C -1.069 175.083 176.300 -0.247 0.000 0.968 117 R CA -0.524 55.487 56.100 -0.148 0.000 0.872 117 R CB 1.756 31.961 30.300 -0.159 0.000 1.177 117 R HN 0.604 nan 8.270 nan 0.000 0.444 118 E N 3.435 123.429 120.200 -0.345 0.000 2.266 118 E HA 0.179 4.530 4.350 0.001 0.000 0.277 118 E C -1.307 175.103 176.600 -0.316 0.000 1.018 118 E CA -0.541 55.639 56.400 -0.368 0.000 0.840 118 E CB 1.417 30.899 29.700 -0.362 0.000 1.082 118 E HN 0.439 nan 8.360 nan 0.000 0.395 119 Y N 2.838 123.163 120.300 0.042 0.000 2.338 119 Y HA 0.398 4.948 4.550 0.001 0.000 0.328 119 Y C 0.255 176.245 175.900 0.150 0.000 0.965 119 Y CA -0.779 57.377 58.100 0.093 0.000 1.208 119 Y CB 0.631 39.148 38.460 0.094 0.000 1.132 119 Y HN 0.377 nan 8.280 nan 0.000 0.469 120 I N -2.043 118.652 120.570 0.208 0.000 3.279 120 I HA 0.579 4.750 4.170 0.001 0.000 0.315 120 I C -0.900 175.260 176.117 0.072 0.000 1.187 120 I CA -1.188 60.211 61.300 0.165 0.000 0.953 120 I CB 2.521 40.571 38.000 0.083 0.000 1.279 120 I HN 0.205 nan 8.210 nan 0.000 0.465 121 D N 2.602 123.017 120.400 0.026 0.000 2.508 121 D HA 0.108 4.748 4.640 0.001 0.000 0.224 121 D C 1.366 177.587 176.300 -0.132 0.000 1.171 121 D CA 0.170 54.159 54.000 -0.019 0.000 1.006 121 D CB 0.628 41.434 40.800 0.011 0.000 1.073 121 D HN 0.734 nan 8.370 nan 0.000 0.513 122 T N 0.488 114.976 114.554 -0.110 0.000 2.788 122 T HA -0.234 4.116 4.350 0.001 0.000 0.268 122 T C 1.941 176.547 174.700 -0.156 0.000 1.044 122 T CA 0.421 62.421 62.100 -0.167 0.000 1.139 122 T CB -0.123 68.714 68.868 -0.051 0.000 0.867 122 T HN 0.287 nan 8.240 nan 0.000 0.454 123 L N 2.036 123.207 121.223 -0.085 0.000 2.017 123 L HA 0.184 4.525 4.340 0.001 0.000 0.208 123 L C 2.870 179.686 176.870 -0.089 0.000 1.073 123 L CA 1.869 56.671 54.840 -0.063 0.000 0.745 123 L CB -1.375 40.668 42.059 -0.026 0.000 0.894 123 L HN 0.345 nan 8.230 nan 0.000 0.432 124 A N -0.839 121.922 122.820 -0.098 0.000 1.902 124 A HA -0.164 4.156 4.320 0.001 0.000 0.217 124 A C 2.092 179.552 177.584 -0.207 0.000 1.181 124 A CA 1.930 53.911 52.037 -0.092 0.000 0.623 124 A CB -0.814 18.163 19.000 -0.039 0.000 0.818 124 A HN 0.434 nan 8.150 nan 0.000 0.443 125 L N -0.470 120.506 121.223 -0.410 0.000 2.093 125 L HA -0.064 4.276 4.340 0.001 0.000 0.208 125 L C 2.957 179.598 176.870 -0.382 0.000 1.085 125 L CA 1.747 56.168 54.840 -0.699 0.000 0.755 125 L CB -1.285 39.984 42.059 -1.316 0.000 0.904 125 L HN 0.396 nan 8.230 nan 0.000 0.435 126 A N -0.642 122.039 122.820 -0.232 0.000 1.902 126 A HA -0.187 4.133 4.320 0.001 0.000 0.217 126 A C 2.465 180.021 177.584 -0.046 0.000 1.181 126 A CA 1.280 53.273 52.037 -0.073 0.000 0.623 126 A CB -0.403 18.574 19.000 -0.037 0.000 0.818 126 A HN 0.311 nan 8.150 nan 0.000 0.443 127 R N -0.582 119.885 120.500 -0.055 0.000 2.096 127 R HA -0.117 4.224 4.340 0.001 0.000 0.235 127 R C 2.349 178.646 176.300 -0.005 0.000 1.127 127 R CA 1.291 57.380 56.100 -0.019 0.000 0.968 127 R CB -0.500 29.794 30.300 -0.010 0.000 0.861 127 R HN 0.521 nan 8.270 nan 0.000 0.440 128 A N 0.584 123.389 122.820 -0.024 0.000 2.066 128 A HA -0.095 4.226 4.320 0.001 0.000 0.218 128 A C 1.959 179.562 177.584 0.032 0.000 1.157 128 A CA 1.681 53.735 52.037 0.028 0.000 0.670 128 A CB -0.253 18.775 19.000 0.046 0.000 0.804 128 A HN 0.477 nan 8.150 nan 0.000 0.453 129 T N -3.974 110.586 114.554 0.011 0.000 3.023 129 T HA 0.215 4.565 4.350 0.001 0.000 0.253 129 T C 0.464 175.188 174.700 0.041 0.000 1.038 129 T CA 0.073 62.201 62.100 0.046 0.000 0.962 129 T CB -0.211 68.710 68.868 0.089 0.000 1.018 129 T HN 0.380 nan 8.240 nan 0.000 0.521 130 N N 0.000 118.716 118.700 0.027 0.000 1.763 130 N HA 0.000 4.740 4.740 0.001 0.000 0.220 130 N CA 0.000 53.064 53.050 0.024 0.000 0.885 130 N CB 0.000 38.501 38.487 0.023 0.000 1.341 130 N HN 0.000 nan 8.380 nan 0.000 0.667