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 3cit_1_A DATA FIRST_RESID 16 DATA SEQUENCE NAYRQSQSRA ARLRLLVDTG QELIQLPPEA XRKCVLQRAC AFVAXDHGLL DATA SEQUENCE LEWGXXNGVQ TTARHGSKER LSTLETTADP LAIGPQWLER PGTHLPCVLL DATA SEQUENCE LPLRGADEGS FGTLVLANSV AISAPDGEDI ESLQLLATLL AAHLENNRLL DATA SEQUENCE EALVARD 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 16 N HA 0.000 nan 4.740 nan 0.000 0.220 16 N C 0.000 175.541 175.510 0.051 0.000 1.280 16 N CA 0.000 53.075 53.050 0.042 0.000 0.885 16 N CB 0.000 38.521 38.487 0.057 0.000 1.341 17 A N 3.296 126.152 122.820 0.061 0.000 1.877 17 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 17 A C 1.685 179.313 177.584 0.073 0.000 1.186 17 A CA 1.503 53.574 52.037 0.056 0.000 0.620 17 A CB -0.854 18.180 19.000 0.056 0.000 0.822 17 A HN 0.767 nan 8.150 nan 0.000 0.443 18 Y N 0.598 120.896 120.300 -0.003 0.000 2.145 18 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 18 Y C 2.546 178.444 175.900 -0.003 0.000 1.145 18 Y CA 2.181 60.279 58.100 -0.002 0.000 1.148 18 Y CB -0.252 38.206 38.460 -0.003 0.000 0.981 18 Y HN 0.253 nan 8.280 nan 0.000 0.507 19 R N -0.528 120.018 120.500 0.077 0.000 2.075 19 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 19 R C 2.291 178.546 176.300 -0.074 0.000 1.126 19 R CA 1.534 57.629 56.100 -0.009 0.000 0.963 19 R CB -0.416 29.919 30.300 0.057 0.000 0.858 19 R HN 0.318 nan 8.270 nan 0.000 0.435 20 Q N 0.640 120.415 119.800 -0.043 0.000 2.084 20 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 20 Q C 2.121 178.079 176.000 -0.071 0.000 0.978 20 Q CA 1.997 57.774 55.803 -0.043 0.000 0.844 20 Q CB -0.326 28.399 28.738 -0.020 0.000 0.898 20 Q HN 0.150 nan 8.270 nan 0.000 0.426 21 S N -0.935 114.704 115.700 -0.102 0.000 2.359 21 S HA -0.192 4.278 4.470 -0.000 0.000 0.224 21 S C 1.826 176.326 174.600 -0.166 0.000 1.035 21 S CA 1.343 59.469 58.200 -0.123 0.000 1.018 21 S CB -0.191 62.929 63.200 -0.132 0.000 0.876 21 S HN 0.440 nan 8.310 nan 0.000 0.448 22 Q N 0.742 120.378 119.800 -0.274 0.000 2.119 22 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 22 Q C 2.539 178.472 176.000 -0.112 0.000 0.972 22 Q CA 1.365 57.023 55.803 -0.243 0.000 0.847 22 Q CB -0.791 27.732 28.738 -0.358 0.000 0.903 22 Q HN 0.541 nan 8.270 nan 0.000 0.433 23 S N 0.697 116.345 115.700 -0.087 0.000 2.382 23 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 23 S C 1.916 176.525 174.600 0.015 0.000 1.027 23 S CA 0.936 59.116 58.200 -0.033 0.000 0.991 23 S CB -0.074 63.104 63.200 -0.036 0.000 0.823 23 S HN 0.330 nan 8.310 nan 0.000 0.469 24 R N 1.135 121.628 120.500 -0.011 0.000 2.092 24 R HA 0.045 4.385 4.340 -0.000 0.000 0.231 24 R C 2.590 178.895 176.300 0.008 0.000 1.119 24 R CA 1.126 57.229 56.100 0.005 0.000 0.970 24 R CB -0.475 29.817 30.300 -0.013 0.000 0.864 24 R HN 0.393 nan 8.270 nan 0.000 0.440 25 A N 1.275 124.085 122.820 -0.015 0.000 1.908 25 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 25 A C 2.361 179.962 177.584 0.027 0.000 1.181 25 A CA 1.835 53.866 52.037 -0.009 0.000 0.627 25 A CB -0.714 18.265 19.000 -0.036 0.000 0.818 25 A HN 0.409 nan 8.150 nan 0.000 0.445 26 A N -0.313 122.545 122.820 0.063 0.000 1.933 26 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 26 A C 2.235 179.960 177.584 0.235 0.000 1.175 26 A CA 1.570 53.704 52.037 0.162 0.000 0.628 26 A CB -0.435 18.670 19.000 0.175 0.000 0.814 26 A HN 0.570 nan 8.150 nan 0.000 0.444 27 R N -0.570 120.057 120.500 0.212 0.000 2.081 27 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 27 R C 2.052 178.314 176.300 -0.063 0.000 1.131 27 R CA 1.451 57.585 56.100 0.058 0.000 0.960 27 R CB -0.515 29.841 30.300 0.092 0.000 0.856 27 R HN 0.493 nan 8.270 nan 0.000 0.436 28 L N 0.265 121.478 121.223 -0.017 0.000 2.046 28 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 28 L C 2.617 179.464 176.870 -0.040 0.000 1.077 28 L CA 1.399 56.220 54.840 -0.032 0.000 0.747 28 L CB -0.372 41.677 42.059 -0.017 0.000 0.896 28 L HN 0.158 nan 8.230 nan 0.000 0.432 29 R N -0.266 120.222 120.500 -0.019 0.000 2.083 29 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 29 R C 2.259 178.527 176.300 -0.053 0.000 1.137 29 R CA 1.558 57.648 56.100 -0.018 0.000 0.951 29 R CB -0.714 29.595 30.300 0.015 0.000 0.851 29 R HN 0.203 nan 8.270 nan 0.000 0.434 30 L N 1.267 122.426 121.223 -0.107 0.000 2.012 30 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 30 L C 2.045 178.811 176.870 -0.174 0.000 1.073 30 L CA 1.735 56.449 54.840 -0.211 0.000 0.748 30 L CB -0.372 41.346 42.059 -0.568 0.000 0.891 30 L HN 0.126 nan 8.230 nan 0.000 0.431 31 L N -1.905 119.221 121.223 -0.162 0.000 2.005 31 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 31 L C 2.406 179.237 176.870 -0.065 0.000 1.072 31 L CA 1.143 55.915 54.840 -0.112 0.000 0.744 31 L CB -0.680 41.321 42.059 -0.098 0.000 0.895 31 L HN 0.097 nan 8.230 nan 0.000 0.433 32 V N -0.126 119.757 119.914 -0.052 0.000 2.295 32 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 32 V C 2.127 178.202 176.094 -0.031 0.000 1.049 32 V CA 1.969 64.249 62.300 -0.032 0.000 1.024 32 V CB -0.535 31.274 31.823 -0.025 0.000 0.648 32 V HN 0.422 nan 8.190 nan 0.000 0.447 33 D N -0.045 120.333 120.400 -0.037 0.000 2.097 33 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 33 D C 2.308 178.585 176.300 -0.038 0.000 0.989 33 D CA 1.913 55.894 54.000 -0.032 0.000 0.827 33 D CB -0.482 40.301 40.800 -0.027 0.000 0.966 33 D HN 0.414 nan 8.370 nan 0.000 0.456 34 T N -0.362 114.162 114.554 -0.049 0.000 2.857 34 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 34 T C 2.016 176.693 174.700 -0.039 0.000 1.048 34 T CA 1.237 63.307 62.100 -0.049 0.000 1.139 34 T CB -0.557 68.272 68.868 -0.064 0.000 0.874 34 T HN 0.234 nan 8.240 nan 0.000 0.455 35 G N 0.983 109.766 108.800 -0.027 0.000 2.422 35 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 35 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 35 G C 1.513 176.404 174.900 -0.014 0.000 1.146 35 G CA 0.542 45.643 45.100 0.003 0.000 0.769 35 G HN 0.452 nan 8.290 nan 0.000 0.547 36 Q N -0.160 119.624 119.800 -0.026 0.000 2.079 36 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 36 Q C 2.513 178.479 176.000 -0.057 0.000 0.974 36 Q CA 1.294 57.077 55.803 -0.033 0.000 0.840 36 Q CB -0.048 28.675 28.738 -0.025 0.000 0.898 36 Q HN 0.588 nan 8.270 nan 0.000 0.430 37 E N 0.324 120.489 120.200 -0.058 0.000 2.152 37 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 37 E C 2.002 178.542 176.600 -0.101 0.000 0.983 37 E CA 0.504 56.865 56.400 -0.066 0.000 0.818 37 E CB 0.001 29.671 29.700 -0.049 0.000 0.758 37 E HN 0.323 nan 8.360 nan 0.000 0.467 38 L N 1.092 122.235 121.223 -0.132 0.000 2.129 38 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 38 L C 2.333 178.992 176.870 -0.353 0.000 1.087 38 L CA 0.636 55.343 54.840 -0.223 0.000 0.757 38 L CB -0.464 41.450 42.059 -0.242 0.000 0.896 38 L HN 0.236 nan 8.230 nan 0.000 0.434 39 I N -0.473 119.901 120.570 -0.327 0.000 2.226 39 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 39 I C 2.527 178.552 176.117 -0.154 0.000 1.100 39 I CA 1.374 62.512 61.300 -0.271 0.000 1.374 39 I CB -1.068 36.849 38.000 -0.138 0.000 1.057 39 I HN 0.408 nan 8.210 nan 0.000 0.413 40 Q N 0.455 120.187 119.800 -0.114 0.000 2.297 40 Q HA 0.123 4.463 4.340 -0.000 0.000 0.204 40 Q C 0.900 176.862 176.000 -0.064 0.000 0.962 40 Q CA 0.565 56.325 55.803 -0.072 0.000 0.879 40 Q CB -0.008 28.698 28.738 -0.055 0.000 0.947 40 Q HN 0.443 nan 8.270 nan 0.000 0.462 41 L N 1.724 122.900 121.223 -0.078 0.000 2.344 41 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 41 L C -2.054 174.787 176.870 -0.048 0.000 1.035 41 L CA -2.125 52.681 54.840 -0.055 0.000 0.807 41 L CB 0.795 42.822 42.059 -0.053 0.000 1.237 41 L HN -0.083 nan 8.230 nan 0.000 0.442 42 P HA 0.213 nan 4.420 nan 0.000 0.274 42 P C -2.180 175.111 177.300 -0.015 0.000 1.237 42 P CA -1.267 61.821 63.100 -0.020 0.000 0.793 42 P CB 0.045 31.737 31.700 -0.013 0.000 0.977 43 P HA -0.214 nan 4.420 nan 0.000 0.216 43 P C 1.436 178.740 177.300 0.006 0.000 1.157 43 P CA 1.460 64.562 63.100 0.004 0.000 0.880 43 P CB 0.037 31.740 31.700 0.005 0.000 0.791 44 E N -0.441 119.762 120.200 0.004 0.000 2.077 44 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 44 E C 1.011 177.614 176.600 0.006 0.000 0.989 44 E CA 0.429 56.833 56.400 0.008 0.000 0.800 44 E CB -0.273 29.432 29.700 0.008 0.000 0.746 44 E HN 0.117 nan 8.360 nan 0.000 0.452 48 K N 0.893 121.300 120.400 0.012 0.000 2.097 48 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 48 K C 2.044 178.642 176.600 -0.003 0.000 1.049 48 K CA 1.759 58.055 56.287 0.014 0.000 0.933 48 K CB -0.201 32.311 32.500 0.020 0.000 0.717 48 K HN 0.237 nan 8.250 nan 0.000 0.442 49 C N 0.517 119.811 119.300 -0.009 0.000 2.462 49 C HA -0.081 4.379 4.460 -0.000 0.000 0.278 49 C C 2.520 177.491 174.990 -0.031 0.000 1.253 49 C CA 0.568 59.573 59.018 -0.021 0.000 1.713 49 C CB -0.642 27.085 27.740 -0.023 0.000 2.049 49 C HN 0.235 nan 8.230 nan 0.000 0.477 50 V N 1.059 120.958 119.914 -0.025 0.000 2.358 50 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 50 V C 2.418 178.490 176.094 -0.036 0.000 1.047 50 V CA 2.051 64.333 62.300 -0.031 0.000 1.035 50 V CB -0.882 30.929 31.823 -0.020 0.000 0.658 50 V HN 0.629 nan 8.190 nan 0.000 0.452 51 L N -0.019 121.187 121.223 -0.028 0.000 2.017 51 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 51 L C 2.495 179.294 176.870 -0.117 0.000 1.073 51 L CA 1.969 56.787 54.840 -0.036 0.000 0.745 51 L CB -0.748 41.314 42.059 0.005 0.000 0.894 51 L HN 0.342 nan 8.230 nan 0.000 0.432 52 Q N -0.864 118.849 119.800 -0.144 0.000 2.050 52 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 52 Q C 2.349 178.239 176.000 -0.183 0.000 0.980 52 Q CA 1.904 57.546 55.803 -0.268 0.000 0.840 52 Q CB -0.216 28.442 28.738 -0.133 0.000 0.898 52 Q HN 0.511 nan 8.270 nan 0.000 0.424 53 R N 0.056 120.504 120.500 -0.086 0.000 2.092 53 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 53 R C 2.286 178.591 176.300 0.007 0.000 1.119 53 R CA 1.038 57.119 56.100 -0.033 0.000 0.970 53 R CB -0.320 29.958 30.300 -0.037 0.000 0.864 53 R HN 0.204 nan 8.270 nan 0.000 0.440 54 A N 0.808 123.617 122.820 -0.017 0.000 1.877 54 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 54 A C 2.445 180.071 177.584 0.069 0.000 1.186 54 A CA 1.436 53.492 52.037 0.032 0.000 0.620 54 A CB -0.889 18.115 19.000 0.008 0.000 0.822 54 A HN 0.433 nan 8.150 nan 0.000 0.443 55 C N -0.923 118.367 119.300 -0.017 0.000 2.413 55 C HA -0.023 4.437 4.460 -0.000 0.000 0.276 55 C C 3.333 178.336 174.990 0.022 0.000 1.236 55 C CA 0.956 59.966 59.018 -0.012 0.000 1.735 55 C CB -1.427 26.219 27.740 -0.156 0.000 2.031 55 C HN 0.700 nan 8.230 nan 0.000 0.474 56 A N -0.521 122.295 122.820 -0.006 0.000 1.933 56 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 56 A C 1.944 179.575 177.584 0.078 0.000 1.175 56 A CA 1.561 53.618 52.037 0.034 0.000 0.628 56 A CB -0.845 18.169 19.000 0.024 0.000 0.814 56 A HN 0.532 nan 8.150 nan 0.000 0.444 57 F N 0.824 120.761 119.950 -0.021 0.000 2.161 57 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 57 F C 1.802 177.602 175.800 -0.001 0.000 1.089 57 F CA 2.023 60.015 58.000 -0.012 0.000 1.282 57 F CB 0.194 39.185 39.000 -0.015 0.000 1.010 57 F HN 0.133 nan 8.300 nan 0.000 0.485 58 V N -2.549 117.396 119.914 0.052 0.000 3.214 58 V HA 0.707 4.827 4.120 -0.000 0.000 0.330 58 V C 0.710 176.813 176.094 0.015 0.000 1.403 58 V CA -0.368 61.928 62.300 -0.006 0.000 1.143 58 V CB -1.154 30.723 31.823 0.090 0.000 1.098 58 V HN 0.539 nan 8.190 nan 0.000 0.463 62 H N -0.604 118.564 119.070 0.164 0.000 2.928 62 H HA 0.853 5.409 4.556 -0.000 0.000 0.371 62 H C -0.012 175.422 175.328 0.176 0.000 1.186 62 H CA -0.121 56.012 56.048 0.140 0.000 1.134 62 H CB 2.496 32.294 29.762 0.060 0.000 1.824 62 H HN 0.276 nan 8.280 nan 0.000 0.554 63 G N 0.266 109.237 108.800 0.284 0.000 2.579 63 G HA2 0.510 4.470 3.960 -0.000 0.000 0.292 63 G HA3 0.510 4.470 3.960 -0.000 0.000 0.292 63 G C -2.159 172.834 174.900 0.155 0.000 1.484 63 G CA -0.791 44.426 45.100 0.194 0.000 0.813 63 G HN 0.608 nan 8.290 nan 0.000 0.515 64 L N -1.378 119.911 121.223 0.110 0.000 2.491 64 L HA 0.978 5.318 4.340 -0.000 0.000 0.254 64 L C -1.451 175.459 176.870 0.067 0.000 1.048 64 L CA -1.417 53.476 54.840 0.089 0.000 0.855 64 L CB 1.716 43.824 42.059 0.082 0.000 1.466 64 L HN 0.695 nan 8.230 nan 0.000 0.409 65 L N 1.335 122.591 121.223 0.055 0.000 2.333 65 L HA 0.742 5.082 4.340 -0.000 0.000 0.280 65 L C -1.403 175.495 176.870 0.046 0.000 1.004 65 L CA -0.295 54.565 54.840 0.034 0.000 0.820 65 L CB 1.495 43.565 42.059 0.018 0.000 1.247 65 L HN 0.647 nan 8.230 nan 0.000 0.416 66 L N 4.689 125.940 121.223 0.047 0.000 2.329 66 L HA 0.626 4.966 4.340 -0.000 0.000 0.279 66 L C -0.501 176.354 176.870 -0.026 0.000 1.014 66 L CA -0.559 54.347 54.840 0.109 0.000 0.814 66 L CB 1.882 44.102 42.059 0.270 0.000 1.257 66 L HN 0.621 nan 8.230 nan 0.000 0.424 67 E N 2.104 122.320 120.200 0.025 0.000 2.340 67 E HA 0.539 4.889 4.350 -0.000 0.000 0.273 67 E C -1.794 174.868 176.600 0.104 0.000 0.891 67 E CA -0.707 55.614 56.400 -0.132 0.000 0.757 67 E CB 2.536 32.223 29.700 -0.021 0.000 1.231 67 E HN 0.466 nan 8.360 nan 0.000 0.439 68 W N 0.762 122.146 121.300 0.140 0.000 3.062 68 W HA 0.826 5.486 4.660 -0.000 0.000 0.336 68 W C -0.564 176.016 176.519 0.101 0.000 1.224 68 W CA -1.030 56.372 57.345 0.095 0.000 1.159 68 W CB 0.451 29.954 29.460 0.070 0.000 1.454 68 W HN 0.590 nan 8.180 nan 0.000 0.569 73 G N -0.913 107.946 108.800 0.098 0.000 2.645 73 G HA2 0.137 4.097 3.960 -0.000 0.000 0.246 73 G HA3 0.137 4.097 3.960 -0.000 0.000 0.246 73 G C 0.002 175.005 174.900 0.171 0.000 1.322 73 G CA 0.048 45.207 45.100 0.098 0.000 0.898 73 G HN 1.855 nan 8.290 nan 0.000 0.573 74 V N 1.903 121.907 119.914 0.150 0.000 2.498 74 V HA 0.445 4.565 4.120 -0.000 0.000 0.279 74 V C 0.674 176.869 176.094 0.168 0.000 1.048 74 V CA 0.135 62.575 62.300 0.235 0.000 0.967 74 V CB 1.276 33.207 31.823 0.180 0.000 0.988 74 V HN 0.661 nan 8.190 nan 0.000 0.473 75 Q N 2.101 122.009 119.800 0.180 0.000 2.309 75 Q HA 0.438 4.778 4.340 -0.000 0.000 0.264 75 Q C -0.627 175.440 176.000 0.112 0.000 1.008 75 Q CA -0.588 55.284 55.803 0.116 0.000 0.853 75 Q CB 2.334 31.127 28.738 0.090 0.000 1.314 75 Q HN 0.687 nan 8.270 nan 0.000 0.448 76 T N 1.617 116.220 114.554 0.082 0.000 2.738 76 T HA 0.154 4.504 4.350 -0.000 0.000 0.298 76 T C 1.025 175.759 174.700 0.056 0.000 0.962 76 T CA -0.212 61.931 62.100 0.071 0.000 0.972 76 T CB 0.473 69.378 68.868 0.061 0.000 0.928 76 T HN 0.705 nan 8.240 nan 0.000 0.474 77 T N -0.133 114.452 114.554 0.051 0.000 3.040 77 T HA 0.608 4.957 4.350 -0.000 0.000 0.250 77 T C 0.501 175.224 174.700 0.038 0.000 1.058 77 T CA -0.105 62.020 62.100 0.041 0.000 0.988 77 T CB 0.342 69.232 68.868 0.036 0.000 0.993 77 T HN 0.658 nan 8.240 nan 0.000 0.519 78 A N 0.614 123.460 122.820 0.044 0.000 2.594 78 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 78 A C -1.204 176.417 177.584 0.063 0.000 1.061 78 A CA -1.206 50.860 52.037 0.048 0.000 0.689 78 A CB 1.423 20.448 19.000 0.043 0.000 1.280 78 A HN 0.308 nan 8.150 nan 0.000 0.406 79 R N -0.052 120.492 120.500 0.073 0.000 2.740 79 R HA 0.663 5.002 4.340 -0.000 0.000 0.273 79 R C -1.627 174.751 176.300 0.130 0.000 0.998 79 R CA -0.786 55.368 56.100 0.090 0.000 0.900 79 R CB 2.272 32.608 30.300 0.061 0.000 1.223 79 R HN 0.910 nan 8.270 nan 0.000 0.466 80 H N 0.010 119.095 119.070 0.025 0.000 2.877 80 H HA 0.546 5.102 4.556 -0.000 0.000 0.347 80 H C -0.171 175.128 175.328 -0.047 0.000 1.042 80 H CA 0.712 56.757 56.048 -0.006 0.000 1.276 80 H CB 1.734 31.496 29.762 -0.000 0.000 1.681 80 H HN 0.870 nan 8.280 nan 0.000 0.521 81 G N 2.038 110.433 108.800 -0.676 0.000 2.685 81 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.387 81 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.387 81 G C -0.517 174.245 174.900 -0.229 0.000 1.324 81 G CA -0.495 44.224 45.100 -0.635 0.000 0.878 81 G HN 1.317 nan 8.290 nan 0.000 0.527 82 S N -0.222 115.420 115.700 -0.097 0.000 2.525 82 S HA 0.334 4.804 4.470 -0.000 0.000 0.285 82 S C 1.279 175.947 174.600 0.113 0.000 1.283 82 S CA 0.697 58.943 58.200 0.077 0.000 1.072 82 S CB 1.471 64.767 63.200 0.160 0.000 0.867 82 S HN 0.840 nan 8.310 nan 0.000 0.492 83 K N 2.090 122.515 120.400 0.040 0.000 2.147 83 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 83 K C 2.136 178.740 176.600 0.006 0.000 1.049 83 K CA 1.550 57.853 56.287 0.028 0.000 0.936 83 K CB -0.132 32.374 32.500 0.011 0.000 0.722 83 K HN 0.916 nan 8.250 nan 0.000 0.446 84 E N 1.512 121.709 120.200 -0.006 0.000 2.038 84 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 84 E C 1.970 178.503 176.600 -0.112 0.000 1.000 84 E CA 1.327 57.694 56.400 -0.055 0.000 0.803 84 E CB 0.110 29.781 29.700 -0.048 0.000 0.750 84 E HN 0.194 nan 8.360 nan 0.000 0.448 85 R N 0.052 120.498 120.500 -0.091 0.000 2.090 85 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 85 R C 2.678 178.890 176.300 -0.147 0.000 1.110 85 R CA 1.069 57.055 56.100 -0.189 0.000 0.973 85 R CB -0.314 29.813 30.300 -0.288 0.000 0.869 85 R HN 0.304 nan 8.270 nan 0.000 0.440 86 L N 1.064 122.263 121.223 -0.040 0.000 2.127 86 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 86 L C 2.607 179.462 176.870 -0.025 0.000 1.089 86 L CA 1.556 56.396 54.840 -0.000 0.000 0.757 86 L CB -0.586 41.513 42.059 0.068 0.000 0.899 86 L HN 0.298 nan 8.230 nan 0.000 0.434 87 S N -1.191 114.484 115.700 -0.042 0.000 2.442 87 S HA -0.181 4.289 4.470 -0.000 0.000 0.236 87 S C 1.952 176.519 174.600 -0.055 0.000 1.007 87 S CA 1.400 59.574 58.200 -0.043 0.000 0.965 87 S CB -0.844 62.325 63.200 -0.050 0.000 0.773 87 S HN 0.603 nan 8.310 nan 0.000 0.504 88 T N 0.010 114.515 114.554 -0.083 0.000 3.055 88 T HA 0.258 4.608 4.350 -0.000 0.000 0.265 88 T C 0.658 175.333 174.700 -0.042 0.000 1.111 88 T CA -0.061 61.995 62.100 -0.072 0.000 1.118 88 T CB -0.708 68.106 68.868 -0.091 0.000 0.909 88 T HN 0.388 nan 8.240 nan 0.000 0.501 89 L N 2.281 123.482 121.223 -0.037 0.000 2.380 89 L HA 0.303 4.643 4.340 -0.000 0.000 0.273 89 L C 0.635 177.495 176.870 -0.016 0.000 1.138 89 L CA -0.755 54.070 54.840 -0.025 0.000 0.832 89 L CB 0.514 42.564 42.059 -0.015 0.000 1.124 89 L HN 0.171 nan 8.230 nan 0.000 0.454 90 E N 1.686 121.875 120.200 -0.019 0.000 2.415 90 E HA 0.040 4.390 4.350 -0.000 0.000 0.262 90 E C 0.223 176.820 176.600 -0.005 0.000 1.038 90 E CA 0.216 56.605 56.400 -0.018 0.000 0.921 90 E CB 0.880 30.563 29.700 -0.027 0.000 0.950 90 E HN 0.588 nan 8.360 nan 0.000 0.438 91 T N -0.949 113.602 114.554 -0.004 0.000 3.466 91 T HA 0.315 4.665 4.350 -0.000 0.000 0.297 91 T C -0.254 174.433 174.700 -0.021 0.000 1.640 91 T CA -0.834 61.276 62.100 0.018 0.000 1.631 91 T CB -0.039 68.854 68.868 0.042 0.000 0.928 91 T HN 0.095 nan 8.240 nan 0.000 0.688 92 T N 2.497 117.009 114.554 -0.071 0.000 2.867 92 T HA 0.702 5.051 4.350 -0.000 0.000 0.282 92 T C 0.698 175.178 174.700 -0.366 0.000 1.000 92 T CA -0.641 61.358 62.100 -0.169 0.000 1.042 92 T CB 1.338 70.119 68.868 -0.145 0.000 0.973 92 T HN 0.801 nan 8.240 nan 0.000 0.465 93 A N 1.942 124.392 122.820 -0.616 0.000 2.498 93 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 93 A C 0.384 177.391 177.584 -0.960 0.000 1.068 93 A CA -0.162 51.010 52.037 -1.442 0.000 0.766 93 A CB -0.030 18.114 19.000 -1.425 0.000 1.003 93 A HN 0.788 nan 8.150 nan 0.000 0.497 94 D N 2.172 121.989 120.400 -0.971 0.000 2.772 94 D HA 0.278 4.918 4.640 -0.000 0.000 0.326 94 D C -1.846 174.503 176.300 0.082 0.000 1.207 94 D CA -1.152 52.709 54.000 -0.231 0.000 0.777 94 D CB 0.727 41.504 40.800 -0.038 0.000 1.169 94 D HN 0.236 nan 8.370 nan 0.000 0.506 95 P HA -0.037 nan 4.420 nan 0.000 0.223 95 P C 1.507 178.901 177.300 0.156 0.000 1.151 95 P CA 0.384 63.640 63.100 0.259 0.000 0.787 95 P CB 0.605 32.418 31.700 0.189 0.000 0.788 96 L N -1.091 120.180 121.223 0.080 0.000 2.446 96 L HA 0.153 4.493 4.340 -0.000 0.000 0.219 96 L C 1.317 178.221 176.870 0.057 0.000 1.116 96 L CA -0.245 54.629 54.840 0.057 0.000 0.844 96 L CB -0.638 41.437 42.059 0.027 0.000 0.970 96 L HN -0.143 nan 8.230 nan 0.000 0.457 97 A N 1.283 124.145 122.820 0.071 0.000 2.520 97 A HA 0.306 4.625 4.320 -0.000 0.000 0.245 97 A C -0.064 177.548 177.584 0.047 0.000 1.072 97 A CA 0.285 52.357 52.037 0.058 0.000 0.761 97 A CB -0.258 18.786 19.000 0.074 0.000 1.004 97 A HN 0.224 nan 8.150 nan 0.000 0.499 98 I N 2.670 123.261 120.570 0.035 0.000 2.382 98 I HA 0.554 4.724 4.170 -0.000 0.000 0.286 98 I C 0.815 176.947 176.117 0.025 0.000 1.002 98 I CA 0.168 61.483 61.300 0.025 0.000 1.135 98 I CB 1.115 39.129 38.000 0.022 0.000 1.288 98 I HN 1.133 nan 8.210 nan 0.000 0.448 99 G N 7.411 116.223 108.800 0.019 0.000 2.829 99 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.628 99 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.628 99 G C -3.054 171.868 174.900 0.037 0.000 1.412 99 G CA -1.075 44.039 45.100 0.023 0.000 0.864 99 G HN 0.424 nan 8.290 nan 0.000 0.544 100 P HA 0.446 nan 4.420 nan 0.000 0.277 100 P C -0.532 176.820 177.300 0.087 0.000 1.271 100 P CA -0.214 62.928 63.100 0.070 0.000 0.795 100 P CB 0.996 32.744 31.700 0.080 0.000 1.101 101 Q N -0.423 119.446 119.800 0.115 0.000 2.284 101 Q HA 0.309 4.649 4.340 -0.000 0.000 0.269 101 Q C -1.972 174.152 176.000 0.207 0.000 1.026 101 Q CA -0.603 55.278 55.803 0.130 0.000 0.831 101 Q CB 1.901 30.684 28.738 0.074 0.000 1.322 101 Q HN 0.580 nan 8.270 nan 0.000 0.419 102 W N 7.291 128.602 121.300 0.017 0.000 2.391 102 W HA 0.554 5.214 4.660 0.000 0.000 0.311 102 W C -1.950 174.579 176.519 0.016 0.000 1.087 102 W CA -0.626 56.730 57.345 0.018 0.000 1.209 102 W CB 0.809 30.279 29.460 0.017 0.000 1.273 102 W HN 0.587 nan 8.180 nan 0.000 0.482 103 L N 5.373 126.230 121.223 -0.610 0.000 2.365 103 L HA 0.384 4.723 4.340 -0.000 0.000 0.273 103 L C -0.214 176.274 176.870 -0.637 0.000 1.000 103 L CA -0.798 53.771 54.840 -0.452 0.000 0.819 103 L CB 2.308 44.197 42.059 -0.283 0.000 1.284 103 L HN 0.366 nan 8.230 nan 0.000 0.418 104 E N 2.998 123.001 120.200 -0.328 0.000 2.151 104 E HA 0.445 4.795 4.350 -0.000 0.000 0.275 104 E C -0.830 175.686 176.600 -0.139 0.000 0.936 104 E CA -0.687 55.586 56.400 -0.212 0.000 0.777 104 E CB 1.800 31.465 29.700 -0.059 0.000 1.108 104 E HN 0.411 nan 8.360 nan 0.000 0.401 105 R N 3.441 123.864 120.500 -0.127 0.000 2.629 105 R HA 0.263 4.603 4.340 -0.000 0.000 0.277 105 R C -2.597 173.664 176.300 -0.065 0.000 1.637 105 R CA -1.861 54.185 56.100 -0.090 0.000 1.663 105 R CB 0.761 31.002 30.300 -0.099 0.000 1.228 105 R HN 0.290 nan 8.270 nan 0.000 0.632 106 P HA 0.001 nan 4.420 nan 0.000 0.265 106 P C 0.900 178.175 177.300 -0.042 0.000 1.193 106 P CA 0.924 64.002 63.100 -0.037 0.000 0.765 106 P CB 0.879 32.565 31.700 -0.023 0.000 0.823 107 G N 1.321 110.092 108.800 -0.049 0.000 2.179 107 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 107 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 107 G C 0.427 175.271 174.900 -0.093 0.000 0.977 107 G CA 0.507 45.569 45.100 -0.064 0.000 0.641 107 G HN 0.825 nan 8.290 nan 0.000 0.533 108 T N -3.596 110.909 114.554 -0.082 0.000 2.849 108 T HA 0.576 4.926 4.350 -0.000 0.000 0.276 108 T C 1.093 175.721 174.700 -0.120 0.000 0.971 108 T CA 0.486 62.540 62.100 -0.076 0.000 0.949 108 T CB 1.050 69.903 68.868 -0.026 0.000 1.093 108 T HN 0.185 nan 8.240 nan 0.000 0.545 109 H N -0.475 118.552 119.070 -0.071 0.000 2.457 109 H HA 0.273 4.829 4.556 -0.000 0.000 0.294 109 H C 0.340 175.592 175.328 -0.127 0.000 1.064 109 H CA 1.116 57.111 56.048 -0.090 0.000 1.330 109 H CB -0.150 29.552 29.762 -0.100 0.000 1.395 109 H HN 0.230 nan 8.280 nan 0.000 0.541 110 L N 1.482 122.692 121.223 -0.022 0.000 2.488 110 L HA 0.222 4.562 4.340 -0.000 0.000 0.250 110 L C -1.888 174.931 176.870 -0.085 0.000 1.280 110 L CA -1.286 53.505 54.840 -0.082 0.000 0.929 110 L CB 2.122 44.109 42.059 -0.120 0.000 1.200 110 L HN 0.014 nan 8.230 nan 0.000 0.495 111 P HA -0.026 nan 4.420 nan 0.000 0.234 111 P C 0.101 177.312 177.300 -0.148 0.000 1.167 111 P CA 0.463 63.511 63.100 -0.087 0.000 0.763 111 P CB 0.116 31.785 31.700 -0.051 0.000 0.835 112 C N -0.110 119.078 119.300 -0.187 0.000 2.482 112 C HA 0.597 5.057 4.460 -0.000 0.000 0.317 112 C C -0.293 174.434 174.990 -0.438 0.000 1.197 112 C CA -0.533 58.236 59.018 -0.414 0.000 1.432 112 C CB 1.939 29.570 27.740 -0.181 0.000 2.062 112 C HN -0.071 nan 8.230 nan 0.000 0.471 113 V N 4.059 123.565 119.914 -0.680 0.000 2.760 113 V HA 0.599 4.718 4.120 -0.000 0.000 0.309 113 V C -0.981 174.877 176.094 -0.394 0.000 1.077 113 V CA -0.507 61.562 62.300 -0.384 0.000 0.910 113 V CB 1.895 33.580 31.823 -0.230 0.000 1.008 113 V HN 0.651 nan 8.190 nan 0.000 0.424 114 L N 5.603 126.798 121.223 -0.046 0.000 2.325 114 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 114 L C -0.986 175.948 176.870 0.106 0.000 1.004 114 L CA -0.023 54.922 54.840 0.176 0.000 0.823 114 L CB 1.394 43.685 42.059 0.387 0.000 1.236 114 L HN 0.565 nan 8.230 nan 0.000 0.415 115 L N 6.429 127.709 121.223 0.096 0.000 2.295 115 L HA 0.535 4.875 4.340 -0.000 0.000 0.285 115 L C -0.952 175.962 176.870 0.074 0.000 1.035 115 L CA -0.616 54.268 54.840 0.073 0.000 0.806 115 L CB 1.449 43.543 42.059 0.060 0.000 1.214 115 L HN 0.539 nan 8.230 nan 0.000 0.426 116 L N 4.951 126.204 121.223 0.050 0.000 2.377 116 L HA 0.452 4.792 4.340 -0.000 0.000 0.270 116 L C -2.426 174.434 176.870 -0.016 0.000 0.991 116 L CA -1.863 52.990 54.840 0.023 0.000 0.851 116 L CB 1.655 43.724 42.059 0.017 0.000 1.218 116 L HN 0.299 nan 8.230 nan 0.000 0.420 117 P HA 0.133 nan 4.420 nan 0.000 0.269 117 P C -0.860 176.337 177.300 -0.171 0.000 1.209 117 P CA -0.229 62.832 63.100 -0.065 0.000 0.776 117 P CB 0.685 32.373 31.700 -0.020 0.000 0.876 118 L N 3.654 124.669 121.223 -0.347 0.000 2.272 118 L HA 0.492 4.832 4.340 -0.000 0.000 0.289 118 L C 0.679 177.157 176.870 -0.653 0.000 1.032 118 L CA 0.283 54.782 54.840 -0.568 0.000 0.810 118 L CB 0.588 42.090 42.059 -0.928 0.000 1.205 118 L HN 0.294 nan 8.230 nan 0.000 0.422 119 R N 1.882 122.175 120.500 -0.346 0.000 2.538 119 R HA 0.704 5.044 4.340 -0.000 0.000 0.292 119 R C -0.217 176.099 176.300 0.027 0.000 1.008 119 R CA -0.362 55.661 56.100 -0.128 0.000 0.896 119 R CB 1.624 31.892 30.300 -0.052 0.000 1.187 119 R HN 0.748 nan 8.270 nan 0.000 0.440 120 G N 0.950 109.882 108.800 0.221 0.000 3.019 120 G HA2 0.427 4.387 3.960 -0.000 0.000 0.152 120 G HA3 0.427 4.387 3.960 -0.000 0.000 0.152 120 G C 0.381 175.332 174.900 0.085 0.000 1.320 120 G CA 0.258 45.460 45.100 0.170 0.000 1.013 120 G HN 0.607 nan 8.290 nan 0.000 0.593 121 A N -1.095 121.755 122.820 0.050 0.000 2.021 121 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 121 A C 1.151 178.754 177.584 0.030 0.000 1.163 121 A CA 1.057 53.108 52.037 0.023 0.000 0.676 121 A CB -0.402 18.597 19.000 -0.001 0.000 0.818 121 A HN 0.479 nan 8.150 nan 0.000 0.453 122 D N 0.847 121.270 120.400 0.038 0.000 2.360 122 D HA 0.182 4.822 4.640 -0.000 0.000 0.242 122 D C 0.197 176.537 176.300 0.067 0.000 1.184 122 D CA -0.277 53.745 54.000 0.036 0.000 0.930 122 D CB 0.481 41.288 40.800 0.011 0.000 1.161 122 D HN 0.575 nan 8.370 nan 0.000 0.447 123 E N 0.259 120.495 120.200 0.060 0.000 2.415 123 E HA 0.398 4.748 4.350 -0.000 0.000 0.263 123 E C 0.552 177.216 176.600 0.108 0.000 0.995 123 E CA -0.381 56.061 56.400 0.070 0.000 0.915 123 E CB 0.105 29.839 29.700 0.057 0.000 0.951 123 E HN 0.599 nan 8.360 nan 0.000 0.449 124 G N 1.917 110.783 108.800 0.110 0.000 2.705 124 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.686 124 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.686 124 G C -0.257 174.746 174.900 0.172 0.000 1.285 124 G CA -0.327 44.861 45.100 0.147 0.000 0.800 124 G HN 0.773 nan 8.290 nan 0.000 0.611 125 S N -0.356 115.448 115.700 0.172 0.000 2.549 125 S HA 0.584 5.053 4.470 -0.000 0.000 0.279 125 S C 1.127 175.825 174.600 0.163 0.000 1.321 125 S CA 0.478 58.732 58.200 0.090 0.000 1.054 125 S CB 0.064 63.333 63.200 0.115 0.000 0.899 125 S HN 1.689 nan 8.310 nan 0.000 0.497 126 F N 2.425 122.233 119.950 -0.237 0.000 2.653 126 F HA 0.729 5.256 4.527 -0.000 0.000 0.304 126 F C 0.618 175.484 175.800 -1.556 0.000 1.092 126 F CA -0.113 57.445 58.000 -0.737 0.000 1.279 126 F CB -0.133 38.634 39.000 -0.389 0.000 1.044 126 F HN 0.690 nan 8.300 nan 0.000 0.564 127 G N -0.416 107.417 108.800 -1.613 0.000 2.441 127 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 127 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 127 G C -1.726 172.782 174.900 -0.653 0.000 1.393 127 G CA -0.644 43.579 45.100 -1.462 0.000 0.796 127 G HN 0.074 nan 8.290 nan 0.000 0.494 128 T N 0.189 114.584 114.554 -0.266 0.000 2.971 128 T HA 0.487 4.837 4.350 -0.000 0.000 0.304 128 T C -1.077 173.605 174.700 -0.029 0.000 1.038 128 T CA -0.479 61.598 62.100 -0.038 0.000 1.007 128 T CB 1.942 70.901 68.868 0.152 0.000 1.055 128 T HN 0.695 nan 8.240 nan 0.000 0.451 129 L N 3.998 125.202 121.223 -0.033 0.000 2.319 129 L HA 0.604 4.944 4.340 -0.000 0.000 0.280 129 L C -0.823 176.069 176.870 0.037 0.000 1.099 129 L CA -0.090 54.750 54.840 -0.000 0.000 0.828 129 L CB 0.545 42.596 42.059 -0.013 0.000 1.150 129 L HN 0.540 nan 8.230 nan 0.000 0.442 130 V N 7.035 126.981 119.914 0.053 0.000 2.350 130 V HA 0.411 4.531 4.120 -0.000 0.000 0.285 130 V C 0.020 176.161 176.094 0.078 0.000 1.014 130 V CA -0.594 61.744 62.300 0.063 0.000 0.831 130 V CB 1.225 33.085 31.823 0.062 0.000 1.000 130 V HN 0.584 nan 8.190 nan 0.000 0.433 131 L N 4.149 125.425 121.223 0.088 0.000 2.331 131 L HA 0.986 5.326 4.340 -0.000 0.000 0.275 131 L C 0.185 177.114 176.870 0.098 0.000 1.022 131 L CA -0.466 54.443 54.840 0.116 0.000 0.812 131 L CB 1.794 43.937 42.059 0.141 0.000 1.257 131 L HN 0.716 nan 8.230 nan 0.000 0.435 132 A N 2.246 125.141 122.820 0.125 0.000 2.572 132 A HA 0.722 5.042 4.320 -0.000 0.000 0.295 132 A C -1.556 176.111 177.584 0.138 0.000 1.072 132 A CA -0.595 51.487 52.037 0.075 0.000 0.691 132 A CB 2.049 21.068 19.000 0.032 0.000 1.291 132 A HN 0.662 nan 8.150 nan 0.000 0.404 133 N N -0.772 117.979 118.700 0.085 0.000 2.238 133 N HA 0.452 5.192 4.740 -0.000 0.000 0.302 133 N C 0.899 176.453 175.510 0.074 0.000 1.072 133 N CA 0.221 53.353 53.050 0.136 0.000 0.792 133 N CB 2.096 40.669 38.487 0.144 0.000 1.425 133 N HN 0.600 nan 8.380 nan 0.000 0.478 134 S N 0.286 116.057 115.700 0.119 0.000 2.481 134 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 134 S C 0.679 175.300 174.600 0.035 0.000 0.996 134 S CA 0.649 58.883 58.200 0.056 0.000 0.942 134 S CB -0.589 62.688 63.200 0.128 0.000 0.768 134 S HN 0.447 nan 8.310 nan 0.000 0.520 135 V N -2.271 117.675 119.914 0.053 0.000 2.962 135 V HA 0.915 5.035 4.120 -0.000 0.000 0.313 135 V C -0.088 176.040 176.094 0.056 0.000 1.099 135 V CA -1.337 60.988 62.300 0.041 0.000 0.971 135 V CB 1.019 32.868 31.823 0.043 0.000 1.028 135 V HN 0.327 nan 8.190 nan 0.000 0.430 136 A N 4.537 127.385 122.820 0.047 0.000 2.524 136 A HA 0.634 4.954 4.320 -0.000 0.000 0.250 136 A C 0.046 177.695 177.584 0.109 0.000 1.078 136 A CA 0.340 52.423 52.037 0.075 0.000 0.761 136 A CB -0.753 18.281 19.000 0.057 0.000 1.012 136 A HN 1.646 nan 8.150 nan 0.000 0.500 137 I N -0.778 119.899 120.570 0.180 0.000 3.145 137 I HA 0.632 4.802 4.170 -0.000 0.000 0.313 137 I C 0.013 176.262 176.117 0.220 0.000 1.122 137 I CA -0.882 60.520 61.300 0.170 0.000 0.987 137 I CB 1.976 40.076 38.000 0.167 0.000 1.236 137 I HN 0.353 nan 8.210 nan 0.000 0.453 138 S N 1.878 117.632 115.700 0.090 0.000 2.585 138 S HA 0.507 4.977 4.470 -0.000 0.000 0.273 138 S C 0.398 174.857 174.600 -0.236 0.000 1.339 138 S CA -0.358 57.835 58.200 -0.012 0.000 1.028 138 S CB 1.143 64.305 63.200 -0.063 0.000 0.906 138 S HN 0.850 nan 8.310 nan 0.000 0.528 139 A N 3.758 126.160 122.820 -0.697 0.000 2.561 139 A HA 0.313 4.633 4.320 -0.000 0.000 0.234 139 A C -2.100 175.075 177.584 -0.683 0.000 1.055 139 A CA -0.752 50.383 52.037 -1.503 0.000 0.756 139 A CB -0.854 17.141 19.000 -1.674 0.000 0.986 139 A HN 0.522 nan 8.150 nan 0.000 0.505 140 P HA 0.097 nan 4.420 nan 0.000 0.269 140 P C -0.514 176.661 177.300 -0.209 0.000 1.217 140 P CA -0.176 62.774 63.100 -0.249 0.000 0.783 140 P CB 0.312 31.937 31.700 -0.125 0.000 0.898 141 D N 0.456 120.778 120.400 -0.131 0.000 2.506 141 D HA 0.010 4.650 4.640 -0.000 0.000 0.234 141 D C 1.815 178.072 176.300 -0.071 0.000 1.143 141 D CA 0.735 54.678 54.000 -0.095 0.000 0.871 141 D CB 0.199 40.960 40.800 -0.065 0.000 1.190 141 D HN 0.444 nan 8.370 nan 0.000 0.459 142 G N 2.188 110.948 108.800 -0.066 0.000 2.469 142 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 142 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 142 G C 1.232 176.125 174.900 -0.013 0.000 1.150 142 G CA 0.638 45.712 45.100 -0.045 0.000 0.763 142 G HN 0.546 nan 8.290 nan 0.000 0.561 143 E N 0.310 120.509 120.200 -0.002 0.000 2.110 143 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 143 E C 2.157 178.794 176.600 0.061 0.000 0.988 143 E CA 0.988 57.401 56.400 0.022 0.000 0.804 143 E CB -0.042 29.670 29.700 0.021 0.000 0.745 143 E HN 0.297 nan 8.360 nan 0.000 0.458 144 D N 0.690 121.144 120.400 0.089 0.000 2.097 144 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 144 D C 1.977 178.356 176.300 0.131 0.000 0.989 144 D CA 0.887 55.005 54.000 0.197 0.000 0.827 144 D CB -0.211 40.683 40.800 0.157 0.000 0.966 144 D HN 0.186 nan 8.370 nan 0.000 0.456 145 I N 1.080 121.685 120.570 0.059 0.000 2.163 145 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 145 I C 2.269 178.405 176.117 0.033 0.000 1.085 145 I CA 1.173 62.500 61.300 0.045 0.000 1.347 145 I CB -0.257 37.751 38.000 0.013 0.000 1.044 145 I HN 0.016 nan 8.210 nan 0.000 0.408 146 E N 0.450 120.662 120.200 0.020 0.000 2.110 146 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 146 E C 2.339 178.935 176.600 -0.007 0.000 0.988 146 E CA 1.571 57.975 56.400 0.007 0.000 0.804 146 E CB -0.055 29.647 29.700 0.003 0.000 0.745 146 E HN 0.407 nan 8.360 nan 0.000 0.458 147 S N 1.017 116.712 115.700 -0.009 0.000 2.355 147 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 147 S C 2.060 176.607 174.600 -0.088 0.000 1.031 147 S CA 0.760 58.922 58.200 -0.063 0.000 0.993 147 S CB -0.177 62.967 63.200 -0.094 0.000 0.859 147 S HN 0.186 nan 8.310 nan 0.000 0.453 148 L N 1.189 122.383 121.223 -0.048 0.000 2.083 148 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 148 L C 2.791 179.646 176.870 -0.025 0.000 1.083 148 L CA 1.246 56.064 54.840 -0.037 0.000 0.752 148 L CB -0.553 41.526 42.059 0.033 0.000 0.899 148 L HN 0.295 nan 8.230 nan 0.000 0.433 149 Q N 0.569 120.363 119.800 -0.010 0.000 2.084 149 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 149 Q C 2.058 178.039 176.000 -0.031 0.000 0.978 149 Q CA 1.783 57.577 55.803 -0.014 0.000 0.844 149 Q CB -0.421 28.315 28.738 -0.002 0.000 0.898 149 Q HN 0.351 nan 8.270 nan 0.000 0.426 150 L N -0.345 120.856 121.223 -0.036 0.000 2.046 150 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 150 L C 2.048 178.890 176.870 -0.047 0.000 1.077 150 L CA 1.510 56.325 54.840 -0.041 0.000 0.747 150 L CB -0.908 41.126 42.059 -0.043 0.000 0.896 150 L HN 0.433 nan 8.230 nan 0.000 0.432 151 L N -0.080 121.106 121.223 -0.062 0.000 2.042 151 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 151 L C 2.531 179.377 176.870 -0.040 0.000 1.076 151 L CA 2.108 56.912 54.840 -0.060 0.000 0.749 151 L CB -1.138 40.867 42.059 -0.090 0.000 0.893 151 L HN 0.329 nan 8.230 nan 0.000 0.432 152 A N -2.016 120.777 122.820 -0.046 0.000 1.902 152 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 152 A C 2.287 179.830 177.584 -0.068 0.000 1.181 152 A CA 2.284 54.286 52.037 -0.058 0.000 0.623 152 A CB -1.135 17.825 19.000 -0.066 0.000 0.818 152 A HN 0.490 nan 8.150 nan 0.000 0.443 153 T N 0.383 114.901 114.554 -0.060 0.000 2.746 153 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 153 T C 1.801 176.473 174.700 -0.047 0.000 1.039 153 T CA 1.441 63.506 62.100 -0.059 0.000 1.142 153 T CB -0.362 68.477 68.868 -0.048 0.000 0.866 153 T HN 0.374 nan 8.240 nan 0.000 0.444 154 L N 0.303 121.509 121.223 -0.028 0.000 2.017 154 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 154 L C 2.444 179.353 176.870 0.064 0.000 1.073 154 L CA 0.795 55.634 54.840 -0.001 0.000 0.745 154 L CB -0.597 41.489 42.059 0.045 0.000 0.894 154 L HN 0.218 nan 8.230 nan 0.000 0.432 155 L N 0.372 121.638 121.223 0.071 0.000 1.990 155 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 155 L C 2.670 179.601 176.870 0.101 0.000 1.072 155 L CA 2.175 57.074 54.840 0.097 0.000 0.755 155 L CB -0.845 41.235 42.059 0.035 0.000 0.889 155 L HN 0.190 nan 8.230 nan 0.000 0.432 156 A N -0.539 122.308 122.820 0.045 0.000 1.892 156 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 156 A C 2.467 180.171 177.584 0.199 0.000 1.188 156 A CA 2.387 54.515 52.037 0.151 0.000 0.631 156 A CB -1.348 17.610 19.000 -0.070 0.000 0.822 156 A HN 0.640 nan 8.150 nan 0.000 0.447 157 A N -1.325 121.497 122.820 0.002 0.000 1.908 157 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 157 A C 2.074 179.572 177.584 -0.144 0.000 1.181 157 A CA 1.732 53.700 52.037 -0.115 0.000 0.627 157 A CB -0.868 17.966 19.000 -0.277 0.000 0.818 157 A HN 0.683 nan 8.150 nan 0.000 0.445 158 H N -0.470 118.623 119.070 0.038 0.000 2.363 158 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 158 H C 2.117 177.451 175.328 0.009 0.000 1.074 158 H CA 1.391 57.448 56.048 0.015 0.000 1.354 158 H CB -0.353 29.414 29.762 0.008 0.000 1.397 158 H HN 0.409 nan 8.280 nan 0.000 0.516 159 L N 0.545 121.857 121.223 0.148 0.000 2.056 159 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 159 L C 2.634 179.469 176.870 -0.059 0.000 1.078 159 L CA 1.276 56.162 54.840 0.076 0.000 0.749 159 L CB -0.293 41.862 42.059 0.160 0.000 0.901 159 L HN 0.292 nan 8.230 nan 0.000 0.433 160 E N 0.410 120.551 120.200 -0.098 0.000 2.072 160 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 160 E C 2.025 178.541 176.600 -0.140 0.000 0.985 160 E CA 1.115 57.358 56.400 -0.261 0.000 0.801 160 E CB -0.056 29.514 29.700 -0.216 0.000 0.750 160 E HN 0.408 nan 8.360 nan 0.000 0.452 161 N N 1.075 119.737 118.700 -0.062 0.000 2.036 161 N HA -0.259 4.481 4.740 -0.000 0.000 0.195 161 N C 1.926 177.417 175.510 -0.032 0.000 1.037 161 N CA 1.638 54.669 53.050 -0.032 0.000 0.855 161 N CB -0.498 37.997 38.487 0.014 0.000 1.033 161 N HN 0.289 nan 8.380 nan 0.000 0.423 162 N N 1.323 120.012 118.700 -0.018 0.000 2.061 162 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 162 N C 2.049 177.529 175.510 -0.050 0.000 1.030 162 N CA 1.154 54.190 53.050 -0.023 0.000 0.856 162 N CB -0.259 38.222 38.487 -0.010 0.000 1.023 162 N HN 0.339 nan 8.380 nan 0.000 0.424 163 R N 0.616 121.063 120.500 -0.088 0.000 2.096 163 R HA -0.101 4.239 4.340 -0.000 0.000 0.240 163 R C 2.549 178.794 176.300 -0.092 0.000 1.139 163 R CA 1.331 57.364 56.100 -0.111 0.000 0.952 163 R CB -0.271 29.912 30.300 -0.196 0.000 0.854 163 R HN 0.289 nan 8.270 nan 0.000 0.436 164 L N 0.482 121.648 121.223 -0.095 0.000 2.056 164 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 164 L C 2.519 179.361 176.870 -0.047 0.000 1.078 164 L CA 1.057 55.853 54.840 -0.072 0.000 0.749 164 L CB -0.388 41.629 42.059 -0.071 0.000 0.901 164 L HN 0.282 nan 8.230 nan 0.000 0.433 165 L N -0.481 120.719 121.223 -0.039 0.000 2.046 165 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 165 L C 2.577 179.432 176.870 -0.025 0.000 1.077 165 L CA 1.312 56.136 54.840 -0.026 0.000 0.747 165 L CB -0.452 41.596 42.059 -0.019 0.000 0.896 165 L HN 0.282 nan 8.230 nan 0.000 0.432 166 E N -0.022 120.160 120.200 -0.029 0.000 2.077 166 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 166 E C 2.287 178.871 176.600 -0.026 0.000 0.989 166 E CA 1.163 57.547 56.400 -0.026 0.000 0.800 166 E CB -0.153 29.529 29.700 -0.029 0.000 0.746 166 E HN 0.507 nan 8.360 nan 0.000 0.452 167 A N 0.878 123.678 122.820 -0.034 0.000 1.972 167 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 167 A C 2.100 179.670 177.584 -0.023 0.000 1.169 167 A CA 0.966 52.985 52.037 -0.030 0.000 0.635 167 A CB -0.347 18.629 19.000 -0.040 0.000 0.810 167 A HN 0.194 nan 8.150 nan 0.000 0.446 168 L N -0.663 120.547 121.223 -0.023 0.000 2.179 168 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 168 L C 2.272 179.134 176.870 -0.014 0.000 1.096 168 L CA 1.204 56.034 54.840 -0.018 0.000 0.779 168 L CB -0.057 41.991 42.059 -0.018 0.000 0.922 168 L HN 0.147 nan 8.230 nan 0.000 0.443 169 V N -0.495 119.411 119.914 -0.014 0.000 2.591 169 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 169 V C 2.647 178.735 176.094 -0.010 0.000 1.053 169 V CA 1.238 63.531 62.300 -0.011 0.000 1.068 169 V CB -0.961 30.856 31.823 -0.011 0.000 0.689 169 V HN 0.512 nan 8.190 nan 0.000 0.462 170 A N 0.184 122.997 122.820 -0.012 0.000 2.019 170 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 170 A C 2.263 179.842 177.584 -0.009 0.000 1.164 170 A CA 1.697 53.728 52.037 -0.010 0.000 0.644 170 A CB -0.552 18.441 19.000 -0.012 0.000 0.805 170 A HN 0.470 nan 8.150 nan 0.000 0.449 171 R N -0.011 120.483 120.500 -0.010 0.000 2.328 171 R HA 0.004 4.344 4.340 -0.000 0.000 0.200 171 R C -0.683 175.613 176.300 -0.007 0.000 0.983 171 R CA 0.930 57.025 56.100 -0.008 0.000 1.062 171 R CB -0.071 30.223 30.300 -0.009 0.000 0.956 171 R HN 0.775 nan 8.270 nan 0.000 0.479 172 D N 0.000 120.396 120.400 -0.006 0.000 6.856 172 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 172 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 172 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 172 D HN 0.000 nan 8.370 nan 0.000 0.683