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 1n3b_1_B DATA FIRST_RESID 2 DATA SEQUENCE RYIVALTGGI GSGKSTVANA FADLGINVID ADIIARQVVE PGAPALHAIA DATA SEQUENCE DHFGANXIAA DGTLQRRALR ERIFANPEEK NWLNALLHPL IQQETQHQIQ DATA SEQUENCE QATSPYVLWV VPLLVENSLY KKANRVLVVD VSPETQLKRT XQRDDVTREH DATA SEQUENCE VEQILAAQAT REARLAVADD VIDNNGAPDA IASDVARLHA HYLQLASQFV DATA SEQUENCE SQEKP 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.387 176.300 0.145 0.000 0.893 2 R CA 0.000 56.228 56.100 0.213 0.000 0.921 2 R CB 0.000 30.343 30.300 0.072 0.000 0.687 3 Y N 3.657 123.872 120.300 -0.143 0.000 2.425 3 Y HA 0.407 4.957 4.550 -0.001 0.000 0.331 3 Y C -0.260 175.482 175.900 -0.263 0.000 1.157 3 Y CA 0.248 57.996 58.100 -0.586 0.000 1.372 3 Y CB 0.589 38.655 38.460 -0.657 0.000 1.253 3 Y HN 0.400 nan 8.280 nan 0.000 0.536 4 I N 6.926 127.090 120.570 -0.677 0.000 2.355 4 I HA 0.256 4.426 4.170 -0.001 0.000 0.288 4 I C -1.116 174.717 176.117 -0.475 0.000 0.999 4 I CA -0.841 60.219 61.300 -0.401 0.000 1.163 4 I CB 1.246 39.061 38.000 -0.308 0.000 1.316 4 I HN 0.243 nan 8.210 nan 0.000 0.454 5 V N 6.183 125.924 119.914 -0.288 0.000 2.328 5 V HA 0.508 4.627 4.120 -0.001 0.000 0.278 5 V C 0.584 176.598 176.094 -0.134 0.000 1.021 5 V CA -0.541 61.546 62.300 -0.355 0.000 0.838 5 V CB 1.319 32.775 31.823 -0.611 0.000 0.999 5 V HN 0.817 nan 8.190 nan 0.000 0.447 6 A N 5.516 128.297 122.820 -0.064 0.000 2.354 6 A HA 0.763 5.083 4.320 -0.001 0.000 0.269 6 A C -0.730 176.794 177.584 -0.100 0.000 1.109 6 A CA -0.282 51.742 52.037 -0.022 0.000 0.800 6 A CB 0.719 19.708 19.000 -0.019 0.000 1.045 6 A HN 0.818 nan 8.150 nan 0.000 0.489 7 L N 2.097 123.244 121.223 -0.127 0.000 2.341 7 L HA 0.798 5.137 4.340 -0.001 0.000 0.278 7 L C 0.025 176.828 176.870 -0.111 0.000 1.005 7 L CA 0.353 55.140 54.840 -0.089 0.000 0.818 7 L CB 2.164 44.185 42.059 -0.064 0.000 1.259 7 L HN 0.813 nan 8.230 nan 0.000 0.418 8 T N 2.541 117.055 114.554 -0.066 0.000 2.787 8 T HA 0.935 5.285 4.350 -0.001 0.000 0.297 8 T C -0.924 173.759 174.700 -0.027 0.000 1.221 8 T CA -0.148 61.911 62.100 -0.069 0.000 1.006 8 T CB 1.610 70.430 68.868 -0.081 0.000 1.328 8 T HN 1.066 nan 8.240 nan 0.000 0.509 9 G N -0.371 108.414 108.800 -0.026 0.000 2.411 9 G HA2 0.532 4.492 3.960 -0.001 0.000 0.295 9 G HA3 0.532 4.492 3.960 -0.001 0.000 0.295 9 G C -0.214 174.679 174.900 -0.011 0.000 1.542 9 G CA -0.002 45.093 45.100 -0.008 0.000 0.814 9 G HN 0.933 nan 8.290 nan 0.000 0.557 10 G N -0.901 107.896 108.800 -0.005 0.000 2.588 10 G HA2 0.498 4.457 3.960 -0.001 0.000 0.278 10 G HA3 0.498 4.457 3.960 -0.001 0.000 0.278 10 G C 0.448 175.347 174.900 -0.002 0.000 1.307 10 G CA -0.497 44.600 45.100 -0.005 0.000 1.016 10 G HN 1.098 nan 8.290 nan 0.000 0.503 11 I N -0.263 120.306 120.570 -0.001 0.000 2.648 11 I HA 0.334 4.504 4.170 -0.001 0.000 0.284 11 I C 1.416 177.538 176.117 0.008 0.000 1.153 11 I CA 1.496 62.798 61.300 0.004 0.000 1.426 11 I CB 0.559 38.562 38.000 0.006 0.000 1.381 11 I HN 1.041 nan 8.210 nan 0.000 0.571 12 G N 3.981 112.787 108.800 0.010 0.000 2.179 12 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.260 12 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.260 12 G C 0.805 175.712 174.900 0.013 0.000 0.977 12 G CA 0.659 45.766 45.100 0.012 0.000 0.641 12 G HN 0.953 nan 8.290 nan 0.000 0.533 13 S N -0.257 115.451 115.700 0.012 0.000 2.527 13 S HA 0.406 4.876 4.470 -0.001 0.000 0.222 13 S C 2.028 176.641 174.600 0.021 0.000 0.985 13 S CA 1.198 59.408 58.200 0.015 0.000 0.921 13 S CB 0.134 63.342 63.200 0.014 0.000 0.772 13 S HN 2.331 nan 8.310 nan 0.000 0.529 14 G N 1.933 110.745 108.800 0.020 0.000 2.256 14 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.272 14 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.272 14 G C 0.547 175.468 174.900 0.034 0.000 1.076 14 G CA 0.422 45.537 45.100 0.025 0.000 0.882 14 G HN 0.521 nan 8.290 nan 0.000 0.497 15 K N -0.101 120.317 120.400 0.029 0.000 2.074 15 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 15 K C 2.645 179.275 176.600 0.050 0.000 1.048 15 K CA 1.787 58.095 56.287 0.035 0.000 0.926 15 K CB -0.213 32.294 32.500 0.012 0.000 0.713 15 K HN 0.382 nan 8.250 nan 0.000 0.444 16 S N 0.210 115.934 115.700 0.039 0.000 2.423 16 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 16 S C 1.854 176.488 174.600 0.057 0.000 1.014 16 S CA 1.317 59.545 58.200 0.046 0.000 0.965 16 S CB -0.181 63.039 63.200 0.032 0.000 0.785 16 S HN 0.348 nan 8.310 nan 0.000 0.495 17 T N 1.798 116.383 114.554 0.051 0.000 2.777 17 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 17 T C 1.920 176.663 174.700 0.072 0.000 1.040 17 T CA 1.077 63.206 62.100 0.048 0.000 1.141 17 T CB -0.274 68.615 68.868 0.035 0.000 0.868 17 T HN 0.197 nan 8.240 nan 0.000 0.444 18 V N 1.623 121.599 119.914 0.104 0.000 2.358 18 V HA -0.108 4.011 4.120 -0.001 0.000 0.246 18 V C 2.881 179.149 176.094 0.289 0.000 1.047 18 V CA 1.569 63.975 62.300 0.177 0.000 1.035 18 V CB -1.170 30.780 31.823 0.211 0.000 0.658 18 V HN 0.503 nan 8.190 nan 0.000 0.452 19 A N 0.622 123.575 122.820 0.221 0.000 1.908 19 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 19 A C 2.025 179.731 177.584 0.204 0.000 1.181 19 A CA 2.207 54.375 52.037 0.219 0.000 0.627 19 A CB -0.707 18.359 19.000 0.111 0.000 0.818 19 A HN 0.596 nan 8.150 nan 0.000 0.445 20 N N 0.361 119.138 118.700 0.128 0.000 2.244 20 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 20 N C 1.781 177.332 175.510 0.069 0.000 1.016 20 N CA 1.411 54.511 53.050 0.084 0.000 0.866 20 N CB -0.559 37.958 38.487 0.050 0.000 0.980 20 N HN 0.493 nan 8.380 nan 0.000 0.430 21 A N 0.109 122.966 122.820 0.061 0.000 1.930 21 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 21 A C 1.962 179.501 177.584 -0.074 0.000 1.175 21 A CA 0.870 52.881 52.037 -0.044 0.000 0.627 21 A CB -0.795 18.134 19.000 -0.118 0.000 0.815 21 A HN 0.192 nan 8.150 nan 0.000 0.443 22 F N 0.064 120.023 119.950 0.015 0.000 2.206 22 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 22 F C 2.767 178.543 175.800 -0.039 0.000 1.090 22 F CA 0.938 58.944 58.000 0.011 0.000 1.323 22 F CB -0.270 38.802 39.000 0.119 0.000 1.028 22 F HN 0.257 nan 8.300 nan 0.000 0.492 23 A N -0.081 122.840 122.820 0.168 0.000 1.933 23 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 23 A C 1.821 179.418 177.584 0.022 0.000 1.175 23 A CA 2.064 54.146 52.037 0.075 0.000 0.628 23 A CB -0.774 18.264 19.000 0.063 0.000 0.814 23 A HN 0.254 nan 8.150 nan 0.000 0.444 24 D N -0.290 120.111 120.400 0.001 0.000 2.309 24 D HA -0.048 4.592 4.640 -0.001 0.000 0.212 24 D C 1.298 177.562 176.300 -0.060 0.000 0.968 24 D CA 0.736 54.719 54.000 -0.028 0.000 0.882 24 D CB -0.159 40.619 40.800 -0.037 0.000 0.918 24 D HN 0.459 nan 8.370 nan 0.000 0.503 25 L N -0.730 120.428 121.223 -0.109 0.000 2.629 25 L HA 0.237 4.576 4.340 -0.001 0.000 0.230 25 L C 1.242 178.053 176.870 -0.098 0.000 1.151 25 L CA 0.066 54.787 54.840 -0.199 0.000 0.924 25 L CB 0.103 41.827 42.059 -0.559 0.000 1.137 25 L HN 0.070 nan 8.230 nan 0.000 0.457 26 G N 0.351 109.133 108.800 -0.031 0.000 2.132 26 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.234 26 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.234 26 G C 0.115 175.011 174.900 -0.007 0.000 0.989 26 G CA -0.446 44.656 45.100 0.002 0.000 0.676 26 G HN 0.143 nan 8.290 nan 0.000 0.522 27 I N 1.127 121.687 120.570 -0.016 0.000 2.385 27 I HA 0.259 4.428 4.170 -0.001 0.000 0.294 27 I C 0.337 176.422 176.117 -0.053 0.000 0.988 27 I CA -1.209 60.038 61.300 -0.089 0.000 1.265 27 I CB 0.965 38.910 38.000 -0.092 0.000 1.388 27 I HN 0.029 nan 8.210 nan 0.000 0.480 28 N N 5.150 123.800 118.700 -0.083 0.000 2.431 28 N HA 0.121 4.860 4.740 -0.001 0.000 0.265 28 N C -0.568 174.926 175.510 -0.025 0.000 1.184 28 N CA -0.058 52.966 53.050 -0.044 0.000 0.943 28 N CB 1.554 40.010 38.487 -0.053 0.000 1.080 28 N HN 0.241 nan 8.380 nan 0.000 0.477 29 V N 4.705 124.624 119.914 0.009 0.000 2.383 29 V HA 0.282 4.401 4.120 -0.001 0.000 0.275 29 V C 0.399 176.521 176.094 0.047 0.000 1.036 29 V CA -0.504 61.816 62.300 0.034 0.000 0.889 29 V CB 1.253 33.106 31.823 0.051 0.000 0.985 29 V HN 0.428 nan 8.190 nan 0.000 0.459 30 I N 4.324 124.944 120.570 0.084 0.000 2.371 30 I HA 0.346 4.516 4.170 -0.001 0.000 0.282 30 I C -0.054 176.184 176.117 0.202 0.000 1.031 30 I CA -0.220 61.154 61.300 0.125 0.000 1.180 30 I CB 1.182 39.251 38.000 0.115 0.000 1.336 30 I HN 0.574 nan 8.210 nan 0.000 0.467 31 D N 5.090 125.566 120.400 0.128 0.000 2.274 31 D HA 0.353 4.993 4.640 -0.001 0.000 0.239 31 D C 0.979 177.342 176.300 0.105 0.000 1.104 31 D CA -0.165 53.891 54.000 0.092 0.000 0.840 31 D CB 2.357 43.188 40.800 0.051 0.000 1.100 31 D HN 0.595 nan 8.370 nan 0.000 0.477 32 A N 4.393 127.267 122.820 0.090 0.000 1.940 32 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 32 A C 1.592 179.213 177.584 0.062 0.000 1.176 32 A CA 1.385 53.485 52.037 0.105 0.000 0.631 32 A CB -0.063 18.956 19.000 0.033 0.000 0.814 32 A HN 0.597 nan 8.150 nan 0.000 0.446 33 D N -0.169 120.250 120.400 0.032 0.000 2.183 33 D HA -0.073 4.567 4.640 -0.001 0.000 0.203 33 D C 1.820 178.141 176.300 0.035 0.000 0.969 33 D CA 0.753 54.770 54.000 0.027 0.000 0.842 33 D CB -0.193 40.615 40.800 0.014 0.000 0.957 33 D HN 0.359 nan 8.370 nan 0.000 0.484 34 I N 1.116 121.710 120.570 0.040 0.000 2.353 34 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 34 I C 2.261 178.405 176.117 0.045 0.000 1.119 34 I CA 0.505 61.829 61.300 0.040 0.000 1.417 34 I CB -0.546 37.479 38.000 0.041 0.000 1.078 34 I HN -0.002 nan 8.210 nan 0.000 0.421 35 I N 1.337 121.942 120.570 0.058 0.000 2.226 35 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 35 I C 2.795 178.939 176.117 0.046 0.000 1.100 35 I CA 1.396 62.731 61.300 0.057 0.000 1.374 35 I CB -1.457 36.589 38.000 0.077 0.000 1.057 35 I HN 0.099 nan 8.210 nan 0.000 0.413 36 A N 0.757 123.605 122.820 0.047 0.000 1.978 36 A HA -0.204 4.115 4.320 -0.001 0.000 0.220 36 A C 2.472 180.076 177.584 0.034 0.000 1.170 36 A CA 1.406 53.467 52.037 0.040 0.000 0.636 36 A CB -0.521 18.504 19.000 0.042 0.000 0.810 36 A HN 0.353 nan 8.150 nan 0.000 0.448 37 R N -0.954 119.566 120.500 0.033 0.000 2.075 37 R HA -0.054 4.285 4.340 -0.001 0.000 0.226 37 R C 2.428 178.746 176.300 0.029 0.000 1.114 37 R CA 1.327 57.445 56.100 0.029 0.000 0.972 37 R CB -0.275 30.041 30.300 0.026 0.000 0.869 37 R HN 0.658 nan 8.270 nan 0.000 0.437 38 Q N 0.329 120.148 119.800 0.031 0.000 2.124 38 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 38 Q C 2.074 178.090 176.000 0.027 0.000 0.977 38 Q CA 1.738 57.559 55.803 0.030 0.000 0.850 38 Q CB -0.027 28.731 28.738 0.034 0.000 0.901 38 Q HN 0.322 nan 8.270 nan 0.000 0.429 39 V N -1.718 118.211 119.914 0.025 0.000 3.305 39 V HA -0.019 4.101 4.120 -0.001 0.000 0.269 39 V C 1.486 177.596 176.094 0.028 0.000 1.157 39 V CA 0.920 63.231 62.300 0.019 0.000 1.157 39 V CB -0.287 31.543 31.823 0.011 0.000 0.772 39 V HN 0.254 nan 8.190 nan 0.000 0.498 40 V N -3.179 116.755 119.914 0.034 0.000 3.176 40 V HA 0.472 4.592 4.120 -0.001 0.000 0.332 40 V C 0.583 176.702 176.094 0.042 0.000 1.414 40 V CA -0.622 61.704 62.300 0.045 0.000 1.133 40 V CB -0.746 31.106 31.823 0.048 0.000 1.088 40 V HN 0.465 nan 8.190 nan 0.000 0.473 41 E N 1.885 122.106 120.200 0.035 0.000 2.409 41 E HA 0.271 4.620 4.350 -0.001 0.000 0.257 41 E C -2.379 174.243 176.600 0.037 0.000 1.150 41 E CA -1.690 54.730 56.400 0.032 0.000 0.942 41 E CB 0.383 30.099 29.700 0.027 0.000 0.979 41 E HN 0.289 nan 8.360 nan 0.000 0.447 42 P HA -0.053 nan 4.420 nan 0.000 0.262 42 P C 0.307 177.628 177.300 0.035 0.000 1.182 42 P CA 1.228 64.351 63.100 0.038 0.000 0.761 42 P CB 0.460 32.179 31.700 0.031 0.000 0.795 43 G N 1.914 110.739 108.800 0.041 0.000 2.234 43 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.235 43 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.235 43 G C 0.419 175.338 174.900 0.031 0.000 0.997 43 G CA -0.029 45.089 45.100 0.031 0.000 0.623 43 G HN 0.846 nan 8.290 nan 0.000 0.514 44 A N 0.963 123.807 122.820 0.039 0.000 2.440 44 A HA 0.678 4.998 4.320 -0.001 0.000 0.251 44 A C -0.323 177.298 177.584 0.061 0.000 1.089 44 A CA -0.128 51.931 52.037 0.037 0.000 0.779 44 A CB 0.612 19.633 19.000 0.036 0.000 1.022 44 A HN 0.110 nan 8.150 nan 0.000 0.492 45 P HA -0.135 nan 4.420 nan 0.000 0.218 45 P C 1.601 178.974 177.300 0.121 0.000 1.149 45 P CA 1.851 64.997 63.100 0.076 0.000 0.817 45 P CB 0.218 31.940 31.700 0.037 0.000 0.785 46 A N -0.612 122.259 122.820 0.085 0.000 1.933 46 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 46 A C 2.086 179.755 177.584 0.141 0.000 1.175 46 A CA 1.334 53.428 52.037 0.094 0.000 0.628 46 A CB -1.559 17.472 19.000 0.051 0.000 0.814 46 A HN 0.153 nan 8.150 nan 0.000 0.444 47 L N -0.657 120.643 121.223 0.128 0.000 2.017 47 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 47 L C 2.434 179.399 176.870 0.158 0.000 1.073 47 L CA 2.635 57.553 54.840 0.130 0.000 0.745 47 L CB -0.785 41.335 42.059 0.102 0.000 0.894 47 L HN 0.654 nan 8.230 nan 0.000 0.432 48 H N -0.443 118.685 119.070 0.096 0.000 2.387 48 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 48 H C 1.869 177.283 175.328 0.144 0.000 1.090 48 H CA 1.468 57.576 56.048 0.100 0.000 1.332 48 H CB 0.244 30.049 29.762 0.073 0.000 1.386 48 H HN 0.459 nan 8.280 nan 0.000 0.516 49 A N 1.100 124.052 122.820 0.220 0.000 1.933 49 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 49 A C 2.742 180.527 177.584 0.335 0.000 1.175 49 A CA 1.195 53.392 52.037 0.267 0.000 0.628 49 A CB -0.678 18.503 19.000 0.303 0.000 0.814 49 A HN 0.443 nan 8.150 nan 0.000 0.444 50 I N -0.383 120.390 120.570 0.338 0.000 2.252 50 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 50 I C 2.954 179.260 176.117 0.316 0.000 1.102 50 I CA 1.024 62.597 61.300 0.456 0.000 1.385 50 I CB -0.265 37.942 38.000 0.345 0.000 1.064 50 I HN 0.355 nan 8.210 nan 0.000 0.414 51 A N 0.280 123.170 122.820 0.118 0.000 1.902 51 A HA -0.293 4.026 4.320 -0.001 0.000 0.217 51 A C 1.981 179.537 177.584 -0.047 0.000 1.181 51 A CA 2.268 54.321 52.037 0.026 0.000 0.623 51 A CB -0.712 18.259 19.000 -0.048 0.000 0.818 51 A HN 0.466 nan 8.150 nan 0.000 0.443 52 D N -1.675 118.639 120.400 -0.143 0.000 2.144 52 D HA -0.207 4.433 4.640 -0.001 0.000 0.199 52 D C 1.755 177.985 176.300 -0.117 0.000 0.984 52 D CA 1.721 55.635 54.000 -0.143 0.000 0.834 52 D CB -0.181 40.537 40.800 -0.136 0.000 0.955 52 D HN 0.654 nan 8.370 nan 0.000 0.465 53 H N -1.899 117.020 119.070 -0.253 0.000 2.372 53 H HA 0.097 4.652 4.556 -0.001 0.000 0.301 53 H C 1.206 176.127 175.328 -0.678 0.000 1.065 53 H CA 1.486 57.155 56.048 -0.632 0.000 1.364 53 H CB -0.046 28.939 29.762 -1.296 0.000 1.406 53 H HN 0.181 nan 8.280 nan 0.000 0.521 54 F N -0.594 119.253 119.950 -0.171 0.000 2.717 54 F HA 0.365 4.892 4.527 -0.001 0.000 0.295 54 F C 1.049 176.781 175.800 -0.114 0.000 1.117 54 F CA 0.597 58.507 58.000 -0.150 0.000 1.361 54 F CB 1.158 40.137 39.000 -0.034 0.000 1.112 54 F HN 0.373 nan 8.300 nan 0.000 0.594 55 G N -0.171 108.666 108.800 0.062 0.000 2.465 55 G HA2 0.214 4.174 3.960 -0.001 0.000 0.681 55 G HA3 0.214 4.174 3.960 -0.001 0.000 0.681 55 G C 0.339 175.256 174.900 0.028 0.000 1.340 55 G CA -0.640 44.472 45.100 0.019 0.000 0.884 55 G HN 0.220 nan 8.290 nan 0.000 0.650 56 A N 0.794 123.617 122.820 0.006 0.000 2.070 56 A HA 0.074 4.393 4.320 -0.001 0.000 0.220 56 A C 1.641 179.235 177.584 0.017 0.000 1.159 56 A CA 1.917 53.959 52.037 0.009 0.000 0.656 56 A CB -0.732 18.272 19.000 0.005 0.000 0.800 56 A HN 1.632 nan 8.150 nan 0.000 0.453 60 A N 3.320 126.151 122.820 0.018 0.000 2.272 60 A HA 0.792 5.111 4.320 -0.001 0.000 0.275 60 A C 1.275 178.869 177.584 0.016 0.000 1.096 60 A CA 0.404 52.450 52.037 0.014 0.000 0.822 60 A CB 0.588 19.595 19.000 0.012 0.000 1.088 60 A HN 1.139 nan 8.150 nan 0.000 0.495 61 A N 0.080 122.908 122.820 0.013 0.000 2.019 61 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 61 A C 1.293 178.886 177.584 0.016 0.000 1.164 61 A CA 1.998 54.043 52.037 0.014 0.000 0.644 61 A CB -0.600 18.407 19.000 0.011 0.000 0.805 61 A HN 0.872 nan 8.150 nan 0.000 0.449 62 D N -2.233 118.176 120.400 0.015 0.000 2.319 62 D HA 0.285 4.925 4.640 -0.001 0.000 0.230 62 D C 1.125 177.437 176.300 0.020 0.000 1.094 62 D CA 0.816 54.826 54.000 0.016 0.000 0.856 62 D CB -0.573 40.235 40.800 0.013 0.000 0.915 62 D HN 0.711 nan 8.370 nan 0.000 0.517 63 G N 0.052 108.866 108.800 0.024 0.000 2.199 63 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.254 63 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.254 63 G C 0.522 175.441 174.900 0.032 0.000 0.982 63 G CA 0.587 45.706 45.100 0.030 0.000 0.632 63 G HN 0.808 nan 8.290 nan 0.000 0.529 64 T N -1.136 113.434 114.554 0.026 0.000 2.902 64 T HA 0.697 5.046 4.350 -0.001 0.000 0.280 64 T C 0.481 175.195 174.700 0.024 0.000 0.992 64 T CA -0.287 61.828 62.100 0.025 0.000 1.015 64 T CB 2.317 71.196 68.868 0.019 0.000 1.044 64 T HN 1.164 nan 8.240 nan 0.000 0.520 65 L N 1.566 122.804 121.223 0.025 0.000 2.456 65 L HA 0.236 4.575 4.340 -0.001 0.000 0.272 65 L C 0.248 177.123 176.870 0.007 0.000 1.189 65 L CA 0.307 55.159 54.840 0.020 0.000 0.846 65 L CB 0.173 42.245 42.059 0.022 0.000 1.111 65 L HN 0.604 nan 8.230 nan 0.000 0.475 66 Q N 5.545 125.345 119.800 -0.000 0.000 2.566 66 Q HA 0.178 4.517 4.340 -0.001 0.000 0.221 66 Q C 0.874 176.860 176.000 -0.023 0.000 1.195 66 Q CA -0.069 55.728 55.803 -0.010 0.000 0.967 66 Q CB 0.597 29.329 28.738 -0.010 0.000 1.337 66 Q HN 0.749 nan 8.270 nan 0.000 0.553 67 R N 0.845 121.334 120.500 -0.019 0.000 2.094 67 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 67 R C 1.769 178.046 176.300 -0.038 0.000 1.137 67 R CA 1.478 57.563 56.100 -0.025 0.000 0.943 67 R CB 0.024 30.316 30.300 -0.014 0.000 0.850 67 R HN 0.409 nan 8.270 nan 0.000 0.433 68 R N 0.313 120.791 120.500 -0.036 0.000 2.092 68 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 68 R C 2.405 178.674 176.300 -0.052 0.000 1.119 68 R CA 1.138 57.211 56.100 -0.046 0.000 0.970 68 R CB -0.376 29.898 30.300 -0.043 0.000 0.864 68 R HN 0.245 nan 8.270 nan 0.000 0.440 69 A N 1.503 124.294 122.820 -0.048 0.000 1.883 69 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 69 A C 2.101 179.630 177.584 -0.092 0.000 1.186 69 A CA 1.198 53.204 52.037 -0.052 0.000 0.624 69 A CB -0.508 18.469 19.000 -0.039 0.000 0.822 69 A HN 0.225 nan 8.150 nan 0.000 0.444 70 L N -0.151 120.995 121.223 -0.128 0.000 2.046 70 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 70 L C 2.486 179.249 176.870 -0.178 0.000 1.077 70 L CA 1.869 56.563 54.840 -0.243 0.000 0.747 70 L CB -0.605 41.320 42.059 -0.223 0.000 0.896 70 L HN 0.336 nan 8.230 nan 0.000 0.432 71 R N -0.547 119.901 120.500 -0.086 0.000 2.091 71 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 71 R C 2.203 178.516 176.300 0.021 0.000 1.136 71 R CA 1.462 57.548 56.100 -0.023 0.000 0.959 71 R CB -0.618 29.666 30.300 -0.026 0.000 0.856 71 R HN 0.456 nan 8.270 nan 0.000 0.437 72 E N 0.804 120.996 120.200 -0.013 0.000 2.204 72 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 72 E C 1.725 178.370 176.600 0.075 0.000 0.990 72 E CA 1.098 57.515 56.400 0.028 0.000 0.821 72 E CB 0.126 29.821 29.700 -0.009 0.000 0.750 72 E HN 0.122 nan 8.360 nan 0.000 0.477 73 R N 0.326 120.832 120.500 0.011 0.000 2.200 73 R HA 0.018 4.358 4.340 -0.001 0.000 0.208 73 R C 2.363 178.735 176.300 0.120 0.000 1.033 73 R CA 0.758 56.888 56.100 0.050 0.000 1.000 73 R CB -0.279 29.998 30.300 -0.037 0.000 0.906 73 R HN 0.444 nan 8.270 nan 0.000 0.462 74 I N -3.948 116.675 120.570 0.089 0.000 3.854 74 I HA 0.214 4.384 4.170 -0.001 0.000 0.312 74 I C 0.503 176.711 176.117 0.151 0.000 1.273 74 I CA -0.406 60.979 61.300 0.142 0.000 1.298 74 I CB -0.081 37.987 38.000 0.113 0.000 1.071 74 I HN -0.268 nan 8.210 nan 0.000 0.428 75 F N 3.393 123.358 119.950 0.024 0.000 2.578 75 F HA 0.358 4.885 4.527 -0.001 0.000 0.376 75 F C 1.330 177.149 175.800 0.032 0.000 1.085 75 F CA 0.860 58.874 58.000 0.023 0.000 1.260 75 F CB 0.769 39.777 39.000 0.013 0.000 1.095 75 F HN 0.375 nan 8.300 nan 0.000 0.573 76 A N 3.305 125.757 122.820 -0.613 0.000 3.261 76 A HA -0.354 3.966 4.320 -0.001 0.000 0.240 76 A C 1.047 178.541 177.584 -0.149 0.000 0.644 76 A CA 1.145 52.940 52.037 -0.403 0.000 1.228 76 A CB -2.138 16.711 19.000 -0.251 0.000 1.281 76 A HN 0.778 nan 8.150 nan 0.000 0.685 77 N N 1.218 119.891 118.700 -0.044 0.000 2.448 77 N HA 0.375 5.115 4.740 -0.001 0.000 0.250 77 N C -1.679 173.853 175.510 0.036 0.000 1.136 77 N CA -1.213 51.849 53.050 0.020 0.000 0.953 77 N CB 0.848 39.383 38.487 0.080 0.000 1.251 77 N HN 0.297 nan 8.380 nan 0.000 0.502 78 P HA -0.079 nan 4.420 nan 0.000 0.217 78 P C 0.685 178.026 177.300 0.069 0.000 1.150 78 P CA 1.213 64.328 63.100 0.025 0.000 0.832 78 P CB 0.463 32.165 31.700 0.003 0.000 0.787 79 E N -0.500 119.747 120.200 0.078 0.000 2.106 79 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 79 E C 1.913 178.627 176.600 0.189 0.000 0.984 79 E CA 0.795 57.262 56.400 0.111 0.000 0.806 79 E CB -0.286 29.464 29.700 0.083 0.000 0.750 79 E HN 0.300 nan 8.360 nan 0.000 0.458 80 E N 0.898 121.225 120.200 0.212 0.000 2.152 80 E HA -0.111 4.239 4.350 -0.001 0.000 0.192 80 E C 1.825 178.664 176.600 0.399 0.000 0.983 80 E CA 0.761 57.373 56.400 0.354 0.000 0.818 80 E CB 0.002 29.950 29.700 0.413 0.000 0.758 80 E HN 0.242 nan 8.360 nan 0.000 0.467 81 K N 0.793 121.341 120.400 0.247 0.000 2.057 81 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 81 K C 1.988 178.688 176.600 0.167 0.000 1.050 81 K CA 1.058 57.458 56.287 0.187 0.000 0.935 81 K CB -0.176 32.386 32.500 0.103 0.000 0.715 81 K HN 0.130 nan 8.250 nan 0.000 0.439 82 N N -0.052 118.735 118.700 0.146 0.000 2.120 82 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 82 N C 1.684 177.261 175.510 0.111 0.000 1.024 82 N CA 1.081 54.189 53.050 0.097 0.000 0.852 82 N CB -0.136 38.399 38.487 0.081 0.000 1.003 82 N HN 0.283 nan 8.380 nan 0.000 0.424 83 W N 1.923 123.230 121.300 0.012 0.000 2.335 83 W HA -0.138 4.522 4.660 -0.001 0.000 0.311 83 W C 2.095 178.596 176.519 -0.031 0.000 1.213 83 W CA 0.826 58.138 57.345 -0.055 0.000 1.274 83 W CB -0.501 28.859 29.460 -0.167 0.000 1.148 83 W HN 0.016 nan 8.180 nan 0.000 0.498 84 L N 1.662 123.088 121.223 0.339 0.000 2.083 84 L HA -0.226 4.113 4.340 -0.001 0.000 0.209 84 L C 1.937 178.796 176.870 -0.018 0.000 1.083 84 L CA 2.106 57.072 54.840 0.210 0.000 0.752 84 L CB -1.153 41.118 42.059 0.353 0.000 0.899 84 L HN -0.024 nan 8.230 nan 0.000 0.433 85 N N -0.001 118.701 118.700 0.004 0.000 2.188 85 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 85 N C 1.854 177.324 175.510 -0.065 0.000 1.018 85 N CA 1.426 54.467 53.050 -0.014 0.000 0.858 85 N CB -0.473 38.005 38.487 -0.015 0.000 0.989 85 N HN 0.480 nan 8.380 nan 0.000 0.426 86 A N 1.063 123.791 122.820 -0.153 0.000 1.933 86 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 86 A C 2.232 179.663 177.584 -0.254 0.000 1.175 86 A CA 1.031 52.952 52.037 -0.195 0.000 0.628 86 A CB -0.637 18.206 19.000 -0.263 0.000 0.814 86 A HN 0.250 nan 8.150 nan 0.000 0.444 87 L N -0.529 120.440 121.223 -0.423 0.000 2.023 87 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 87 L C 2.204 178.968 176.870 -0.178 0.000 1.073 87 L CA 1.746 56.343 54.840 -0.404 0.000 0.745 87 L CB -0.378 41.293 42.059 -0.646 0.000 0.900 87 L HN 0.371 nan 8.230 nan 0.000 0.435 88 L N -1.573 119.587 121.223 -0.104 0.000 2.162 88 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 88 L C 2.570 179.447 176.870 0.011 0.000 1.086 88 L CA 0.903 55.727 54.840 -0.027 0.000 0.778 88 L CB -0.796 41.268 42.059 0.010 0.000 0.928 88 L HN 0.393 nan 8.230 nan 0.000 0.446 89 H N 1.316 120.352 119.070 -0.057 0.000 2.289 89 H HA -0.143 4.412 4.556 -0.001 0.000 0.294 89 H C -0.621 174.687 175.328 -0.033 0.000 1.095 89 H CA 2.389 58.416 56.048 -0.035 0.000 1.256 89 H CB -1.013 28.725 29.762 -0.039 0.000 1.359 89 H HN 0.118 nan 8.280 nan 0.000 0.487 90 P HA -0.141 nan 4.420 nan 0.000 0.216 90 P C 1.697 178.916 177.300 -0.134 0.000 1.153 90 P CA 1.392 64.407 63.100 -0.141 0.000 0.848 90 P CB -0.019 31.642 31.700 -0.064 0.000 0.787 91 L N -0.943 120.224 121.223 -0.092 0.000 2.046 91 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 91 L C 2.858 179.686 176.870 -0.069 0.000 1.077 91 L CA 1.289 56.087 54.840 -0.070 0.000 0.747 91 L CB -0.807 41.224 42.059 -0.047 0.000 0.896 91 L HN -0.145 nan 8.230 nan 0.000 0.432 92 I N -0.841 119.684 120.570 -0.076 0.000 2.252 92 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 92 I C 2.789 178.853 176.117 -0.087 0.000 1.102 92 I CA 0.938 62.206 61.300 -0.053 0.000 1.385 92 I CB -0.350 37.636 38.000 -0.023 0.000 1.064 92 I HN 0.377 nan 8.210 nan 0.000 0.414 93 Q N 1.170 120.859 119.800 -0.185 0.000 2.061 93 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 93 Q C 2.105 178.030 176.000 -0.126 0.000 0.984 93 Q CA 1.975 57.663 55.803 -0.192 0.000 0.846 93 Q CB -0.193 28.374 28.738 -0.285 0.000 0.902 93 Q HN 0.577 nan 8.270 nan 0.000 0.421 94 Q N -0.108 119.629 119.800 -0.105 0.000 2.050 94 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 94 Q C 1.997 177.981 176.000 -0.026 0.000 0.980 94 Q CA 1.570 57.332 55.803 -0.068 0.000 0.840 94 Q CB -0.120 28.575 28.738 -0.072 0.000 0.898 94 Q HN 0.257 nan 8.270 nan 0.000 0.424 95 E N 0.263 120.450 120.200 -0.022 0.000 2.077 95 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 95 E C 1.832 178.456 176.600 0.040 0.000 0.989 95 E CA 1.757 58.177 56.400 0.032 0.000 0.800 95 E CB -0.233 29.479 29.700 0.019 0.000 0.746 95 E HN 0.228 nan 8.360 nan 0.000 0.452 96 T N 0.489 115.031 114.554 -0.020 0.000 2.652 96 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 96 T C 1.680 176.299 174.700 -0.134 0.000 1.039 96 T CA 1.609 63.662 62.100 -0.078 0.000 1.153 96 T CB -0.420 68.376 68.868 -0.120 0.000 0.863 96 T HN 0.141 nan 8.240 nan 0.000 0.428 97 Q N 0.627 120.350 119.800 -0.127 0.000 2.096 97 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 97 Q C 1.966 177.931 176.000 -0.059 0.000 0.982 97 Q CA 2.052 57.780 55.803 -0.124 0.000 0.850 97 Q CB -0.725 27.954 28.738 -0.098 0.000 0.901 97 Q HN 0.759 nan 8.270 nan 0.000 0.422 98 H N -0.256 118.759 119.070 -0.091 0.000 2.321 98 H HA -0.045 4.510 4.556 -0.001 0.000 0.300 98 H C 1.813 177.106 175.328 -0.058 0.000 1.087 98 H CA 2.318 58.327 56.048 -0.064 0.000 1.319 98 H CB 0.055 29.787 29.762 -0.051 0.000 1.379 98 H HN 0.367 nan 8.280 nan 0.000 0.501 99 Q N -0.455 119.252 119.800 -0.156 0.000 2.172 99 Q HA -0.051 4.289 4.340 -0.001 0.000 0.200 99 Q C 2.493 178.391 176.000 -0.170 0.000 0.964 99 Q CA 1.237 56.925 55.803 -0.192 0.000 0.855 99 Q CB 0.172 28.870 28.738 -0.066 0.000 0.918 99 Q HN 0.552 nan 8.270 nan 0.000 0.444 100 I N 0.494 120.969 120.570 -0.158 0.000 2.163 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.240 100 I C 2.406 178.448 176.117 -0.126 0.000 1.081 100 I CA 1.243 62.454 61.300 -0.149 0.000 1.353 100 I CB -0.203 37.678 38.000 -0.198 0.000 1.054 100 I HN 0.257 nan 8.210 nan 0.000 0.407 101 Q N 0.254 119.973 119.800 -0.135 0.000 2.135 101 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 101 Q C 1.935 177.861 176.000 -0.124 0.000 0.981 101 Q CA 1.497 57.235 55.803 -0.108 0.000 0.856 101 Q CB 0.046 28.729 28.738 -0.093 0.000 0.902 101 Q HN 0.562 nan 8.270 nan 0.000 0.425 102 Q N -0.790 118.890 119.800 -0.200 0.000 2.360 102 Q HA 0.208 4.548 4.340 -0.001 0.000 0.202 102 Q C 0.001 175.933 176.000 -0.113 0.000 0.915 102 Q CA -0.119 55.579 55.803 -0.174 0.000 0.943 102 Q CB 0.564 29.137 28.738 -0.275 0.000 1.064 102 Q HN 0.205 nan 8.270 nan 0.000 0.511 103 A N 1.187 123.948 122.820 -0.100 0.000 2.466 103 A HA 0.091 4.410 4.320 -0.001 0.000 0.238 103 A C 1.243 178.799 177.584 -0.046 0.000 1.074 103 A CA 0.571 52.566 52.037 -0.069 0.000 0.774 103 A CB 0.291 19.251 19.000 -0.067 0.000 1.015 103 A HN 0.335 nan 8.150 nan 0.000 0.498 104 T N -1.445 113.087 114.554 -0.036 0.000 2.990 104 T HA 0.166 4.516 4.350 -0.001 0.000 0.250 104 T C 0.807 175.498 174.700 -0.015 0.000 1.041 104 T CA 0.516 62.603 62.100 -0.020 0.000 1.010 104 T CB -0.612 68.248 68.868 -0.015 0.000 1.003 104 T HN 0.983 nan 8.240 nan 0.000 0.499 105 S N 2.338 118.015 115.700 -0.038 0.000 2.576 105 S HA 0.320 4.789 4.470 -0.001 0.000 0.276 105 S C -1.856 172.727 174.600 -0.028 0.000 1.339 105 S CA -1.091 57.074 58.200 -0.059 0.000 1.039 105 S CB 1.100 64.209 63.200 -0.152 0.000 0.902 105 S HN -0.023 nan 8.310 nan 0.000 0.516 106 P HA -0.004 nan 4.420 nan 0.000 0.216 106 P C -0.188 177.235 177.300 0.206 0.000 1.150 106 P CA 1.267 64.442 63.100 0.125 0.000 0.837 106 P CB -0.166 31.632 31.700 0.164 0.000 0.786 107 Y N -2.838 117.519 120.300 0.094 0.000 2.576 107 Y HA 0.617 5.166 4.550 -0.001 0.000 0.346 107 Y C -0.679 175.247 175.900 0.042 0.000 1.018 107 Y CA -2.177 55.972 58.100 0.083 0.000 1.050 107 Y CB 0.854 39.392 38.460 0.130 0.000 1.280 107 Y HN -0.271 nan 8.280 nan 0.000 0.474 108 V N 1.148 121.102 119.914 0.067 0.000 2.881 108 V HA 0.725 4.844 4.120 -0.001 0.000 0.316 108 V C -1.316 174.810 176.094 0.053 0.000 1.070 108 V CA -1.094 61.187 62.300 -0.032 0.000 0.976 108 V CB 1.768 33.567 31.823 -0.040 0.000 1.038 108 V HN 0.902 nan 8.190 nan 0.000 0.446 109 L N 3.698 124.925 121.223 0.006 0.000 2.295 109 L HA 0.577 4.916 4.340 -0.001 0.000 0.281 109 L C -1.092 175.832 176.870 0.091 0.000 1.018 109 L CA -0.292 54.540 54.840 -0.012 0.000 0.841 109 L CB 1.043 43.026 42.059 -0.126 0.000 1.218 109 L HN 0.942 nan 8.230 nan 0.000 0.424 110 W N 7.041 128.275 121.300 -0.110 0.000 2.357 110 W HA 0.500 5.160 4.660 -0.000 0.000 0.317 110 W C -1.038 175.442 176.519 -0.066 0.000 1.101 110 W CA -1.029 56.267 57.345 -0.082 0.000 1.380 110 W CB 0.857 30.262 29.460 -0.091 0.000 1.266 110 W HN 0.257 nan 8.180 nan 0.000 0.419 111 V N 8.177 128.050 119.914 -0.068 0.000 2.408 111 V HA 0.228 4.347 4.120 -0.001 0.000 0.267 111 V C -0.168 175.714 176.094 -0.353 0.000 1.047 111 V CA -0.667 61.528 62.300 -0.175 0.000 0.937 111 V CB 0.648 32.437 31.823 -0.056 0.000 0.999 111 V HN 0.239 nan 8.190 nan 0.000 0.472 112 V N 7.816 127.465 119.914 -0.442 0.000 2.340 112 V HA 0.253 4.372 4.120 -0.001 0.000 0.277 112 V C -1.722 174.215 176.094 -0.261 0.000 1.017 112 V CA -1.168 60.845 62.300 -0.479 0.000 0.820 112 V CB 1.564 32.882 31.823 -0.841 0.000 1.028 112 V HN 0.607 nan 8.190 nan 0.000 0.436 113 P HA -0.074 nan 4.420 nan 0.000 0.216 113 P C 1.078 178.325 177.300 -0.088 0.000 1.153 113 P CA 1.322 64.364 63.100 -0.097 0.000 0.858 113 P CB 0.258 31.921 31.700 -0.061 0.000 0.789 114 L N -1.503 119.660 121.223 -0.099 0.000 2.851 114 L HA 0.127 4.466 4.340 -0.001 0.000 0.237 114 L C 1.725 178.543 176.870 -0.087 0.000 1.257 114 L CA -0.305 54.492 54.840 -0.071 0.000 1.061 114 L CB -0.522 41.507 42.059 -0.051 0.000 1.372 114 L HN -0.035 nan 8.230 nan 0.000 0.493 115 L N -0.081 121.069 121.223 -0.121 0.000 2.013 115 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 115 L C 2.271 179.170 176.870 0.049 0.000 1.073 115 L CA 1.978 56.755 54.840 -0.105 0.000 0.753 115 L CB -0.113 41.876 42.059 -0.118 0.000 0.890 115 L HN 0.107 nan 8.230 nan 0.000 0.432 116 V N -0.939 119.037 119.914 0.103 0.000 2.346 116 V HA -0.192 3.927 4.120 -0.001 0.000 0.244 116 V C 2.441 178.615 176.094 0.133 0.000 1.037 116 V CA 1.545 63.978 62.300 0.221 0.000 1.029 116 V CB -0.638 31.254 31.823 0.114 0.000 0.663 116 V HN 0.385 nan 8.190 nan 0.000 0.454 117 E N 1.106 121.334 120.200 0.047 0.000 2.097 117 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 117 E C 1.574 178.170 176.600 -0.006 0.000 1.000 117 E CA 1.545 57.956 56.400 0.017 0.000 0.804 117 E CB -0.279 29.420 29.700 -0.002 0.000 0.740 117 E HN 0.526 nan 8.360 nan 0.000 0.454 118 N N -0.623 118.055 118.700 -0.036 0.000 2.235 118 N HA 0.109 4.849 4.740 -0.001 0.000 0.209 118 N C -0.640 174.782 175.510 -0.148 0.000 1.122 118 N CA 0.222 53.231 53.050 -0.069 0.000 0.845 118 N CB 0.925 39.379 38.487 -0.055 0.000 1.004 118 N HN -0.129 nan 8.380 nan 0.000 0.499 119 S N 0.076 115.634 115.700 -0.236 0.000 3.521 119 S HA -0.159 4.310 4.470 -0.001 0.000 0.328 119 S C 1.060 175.232 174.600 -0.713 0.000 1.165 119 S CA 0.237 58.026 58.200 -0.685 0.000 0.941 119 S CB -1.818 61.127 63.200 -0.424 0.000 0.951 119 S HN 0.420 nan 8.310 nan 0.000 0.539 120 L N -0.132 120.859 121.223 -0.387 0.000 2.551 120 L HA -0.062 4.277 4.340 -0.001 0.000 0.228 120 L C 2.079 178.897 176.870 -0.088 0.000 1.153 120 L CA 1.085 55.830 54.840 -0.157 0.000 0.851 120 L CB -0.543 41.464 42.059 -0.086 0.000 0.959 120 L HN 0.739 nan 8.230 nan 0.000 0.451 121 Y N -0.971 119.337 120.300 0.014 0.000 2.483 121 Y HA -0.121 4.429 4.550 -0.001 0.000 0.291 121 Y C 2.072 178.000 175.900 0.047 0.000 1.143 121 Y CA 0.258 58.369 58.100 0.019 0.000 1.289 121 Y CB -1.000 37.451 38.460 -0.015 0.000 0.983 121 Y HN -0.006 nan 8.280 nan 0.000 0.556 122 K N 0.527 120.869 120.400 -0.097 0.000 2.442 122 K HA -0.061 4.259 4.320 -0.001 0.000 0.198 122 K C 1.023 177.648 176.600 0.041 0.000 1.044 122 K CA 0.866 57.158 56.287 0.009 0.000 0.948 122 K CB 0.028 32.474 32.500 -0.089 0.000 0.762 122 K HN 0.210 nan 8.250 nan 0.000 0.472 123 K N -0.302 120.149 120.400 0.084 0.000 2.373 123 K HA 0.223 4.542 4.320 -0.001 0.000 0.202 123 K C 0.058 176.697 176.600 0.064 0.000 1.025 123 K CA 0.008 56.333 56.287 0.064 0.000 1.115 123 K CB 1.079 33.621 32.500 0.069 0.000 0.858 123 K HN 0.012 nan 8.250 nan 0.000 0.525 124 A N 0.977 123.867 122.820 0.115 0.000 2.337 124 A HA 0.461 4.780 4.320 -0.001 0.000 0.331 124 A C 0.546 178.060 177.584 -0.117 0.000 1.137 124 A CA -0.629 51.427 52.037 0.031 0.000 0.807 124 A CB 0.743 19.815 19.000 0.120 0.000 1.250 124 A HN 0.027 nan 8.150 nan 0.000 0.468 125 N N -0.330 118.164 118.700 -0.342 0.000 2.415 125 N HA 0.041 4.781 4.740 -0.001 0.000 0.176 125 N C 0.251 175.553 175.510 -0.346 0.000 1.042 125 N CA 0.703 53.483 53.050 -0.450 0.000 0.902 125 N CB 0.239 38.096 38.487 -1.052 0.000 0.986 125 N HN 0.644 nan 8.380 nan 0.000 0.447 126 R N -0.097 120.198 120.500 -0.342 0.000 2.643 126 R HA 0.406 4.746 4.340 -0.001 0.000 0.269 126 R C -2.029 174.184 176.300 -0.145 0.000 1.037 126 R CA -0.390 55.594 56.100 -0.194 0.000 0.894 126 R CB 1.555 31.713 30.300 -0.237 0.000 1.238 126 R HN -0.295 nan 8.270 nan 0.000 0.459 127 V N 4.735 124.614 119.914 -0.058 0.000 2.444 127 V HA 0.509 4.628 4.120 -0.001 0.000 0.294 127 V C -1.105 174.993 176.094 0.006 0.000 1.022 127 V CA -0.810 61.470 62.300 -0.033 0.000 0.850 127 V CB 1.468 33.278 31.823 -0.021 0.000 0.992 127 V HN 0.648 nan 8.190 nan 0.000 0.426 128 L N 6.934 128.162 121.223 0.009 0.000 2.305 128 L HA 0.709 5.048 4.340 -0.001 0.000 0.284 128 L C -0.538 176.362 176.870 0.050 0.000 1.013 128 L CA 0.026 54.917 54.840 0.085 0.000 0.819 128 L CB 1.708 43.857 42.059 0.149 0.000 1.227 128 L HN 0.420 nan 8.230 nan 0.000 0.417 129 V N 5.981 125.926 119.914 0.053 0.000 2.427 129 V HA 0.409 4.529 4.120 -0.001 0.000 0.286 129 V C -0.207 175.918 176.094 0.052 0.000 1.034 129 V CA -0.709 61.610 62.300 0.032 0.000 0.893 129 V CB 1.835 33.664 31.823 0.011 0.000 0.982 129 V HN 0.529 nan 8.190 nan 0.000 0.452 130 V N 4.427 124.368 119.914 0.046 0.000 2.385 130 V HA 0.264 4.383 4.120 -0.001 0.000 0.269 130 V C -0.101 176.013 176.094 0.033 0.000 1.043 130 V CA -0.228 62.104 62.300 0.054 0.000 0.906 130 V CB 1.267 33.124 31.823 0.056 0.000 0.995 130 V HN 0.972 nan 8.190 nan 0.000 0.467 131 D N 3.999 124.418 120.400 0.031 0.000 2.192 131 D HA 0.694 5.333 4.640 -0.001 0.000 0.246 131 D C -0.588 175.723 176.300 0.018 0.000 1.042 131 D CA -0.235 53.778 54.000 0.020 0.000 0.847 131 D CB 1.985 42.796 40.800 0.018 0.000 1.186 131 D HN 0.494 nan 8.370 nan 0.000 0.461 132 V N 0.431 120.352 119.914 0.013 0.000 3.188 132 V HA 0.730 4.849 4.120 -0.001 0.000 0.305 132 V C -0.109 175.990 176.094 0.008 0.000 1.232 132 V CA -0.888 61.418 62.300 0.011 0.000 1.043 132 V CB 1.106 32.936 31.823 0.012 0.000 1.068 132 V HN 0.664 nan 8.190 nan 0.000 0.439 133 S N 0.791 116.495 115.700 0.007 0.000 2.603 133 S HA 0.473 4.942 4.470 -0.001 0.000 0.268 133 S C -1.799 172.804 174.600 0.005 0.000 1.317 133 S CA -0.532 57.671 58.200 0.005 0.000 1.012 133 S CB 0.912 64.115 63.200 0.005 0.000 0.926 133 S HN 0.705 nan 8.310 nan 0.000 0.539 134 P HA -0.106 nan 4.420 nan 0.000 0.216 134 P C 1.472 178.776 177.300 0.006 0.000 1.150 134 P CA 1.282 64.385 63.100 0.004 0.000 0.837 134 P CB 0.031 31.733 31.700 0.003 0.000 0.786 135 E N -0.817 119.386 120.200 0.006 0.000 2.058 135 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 135 E C 1.536 178.141 176.600 0.008 0.000 0.997 135 E CA 1.838 58.242 56.400 0.007 0.000 0.801 135 E CB -0.516 29.187 29.700 0.006 0.000 0.746 135 E HN 0.101 nan 8.360 nan 0.000 0.450 136 T N 0.850 115.409 114.554 0.008 0.000 2.746 136 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 136 T C 1.805 176.511 174.700 0.010 0.000 1.039 136 T CA 1.515 63.620 62.100 0.009 0.000 1.142 136 T CB -0.175 68.698 68.868 0.009 0.000 0.866 136 T HN 0.304 nan 8.240 nan 0.000 0.444 137 Q N 0.373 120.179 119.800 0.010 0.000 2.084 137 Q HA -0.032 4.307 4.340 -0.001 0.000 0.202 137 Q C 2.412 178.420 176.000 0.014 0.000 0.978 137 Q CA 1.159 56.969 55.803 0.011 0.000 0.844 137 Q CB -0.412 28.331 28.738 0.008 0.000 0.898 137 Q HN 0.475 nan 8.270 nan 0.000 0.426 138 L N 0.595 121.826 121.223 0.013 0.000 2.027 138 L HA -0.203 4.136 4.340 -0.001 0.000 0.206 138 L C 2.377 179.258 176.870 0.018 0.000 1.074 138 L CA 1.325 56.175 54.840 0.017 0.000 0.745 138 L CB -0.362 41.706 42.059 0.015 0.000 0.898 138 L HN 0.141 nan 8.230 nan 0.000 0.433 139 K N -0.133 120.275 120.400 0.014 0.000 2.026 139 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 139 K C 2.267 178.875 176.600 0.013 0.000 1.048 139 K CA 1.267 57.562 56.287 0.013 0.000 0.929 139 K CB -0.178 32.327 32.500 0.010 0.000 0.713 139 K HN 0.237 nan 8.250 nan 0.000 0.439 140 R N 0.710 121.218 120.500 0.013 0.000 2.081 140 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 140 R C 1.160 177.469 176.300 0.016 0.000 1.131 140 R CA 1.059 57.167 56.100 0.013 0.000 0.960 140 R CB -0.515 29.793 30.300 0.013 0.000 0.856 140 R HN 0.207 nan 8.270 nan 0.000 0.436 144 R N 0.998 121.502 120.500 0.007 0.000 2.066 144 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 144 R C -0.167 176.133 176.300 0.001 0.000 1.131 144 R CA 1.624 57.727 56.100 0.006 0.000 0.955 144 R CB 0.332 30.638 30.300 0.011 0.000 0.851 144 R HN 0.111 nan 8.270 nan 0.000 0.432 145 D N -0.197 120.204 120.400 0.002 0.000 2.340 145 D HA 0.103 4.743 4.640 -0.001 0.000 0.243 145 D C -0.835 175.448 176.300 -0.028 0.000 0.988 145 D CA -0.477 53.516 54.000 -0.012 0.000 0.959 145 D CB 1.182 41.980 40.800 -0.003 0.000 1.226 145 D HN -0.012 nan 8.370 nan 0.000 0.509 146 D N 1.021 121.391 120.400 -0.051 0.000 2.994 146 D HA 0.130 4.770 4.640 -0.001 0.000 0.240 146 D C -0.071 176.172 176.300 -0.094 0.000 1.195 146 D CA 0.055 54.020 54.000 -0.059 0.000 0.957 146 D CB -0.041 40.724 40.800 -0.058 0.000 1.105 146 D HN 0.153 nan 8.370 nan 0.000 0.477 147 V N -1.830 118.035 119.914 -0.082 0.000 3.019 147 V HA 0.703 4.822 4.120 -0.001 0.000 0.317 147 V C 0.609 176.693 176.094 -0.018 0.000 1.094 147 V CA -0.915 61.316 62.300 -0.115 0.000 1.000 147 V CB 1.588 33.325 31.823 -0.144 0.000 1.060 147 V HN 0.178 nan 8.190 nan 0.000 0.443 148 T N -0.192 114.369 114.554 0.012 0.000 2.849 148 T HA 0.370 4.719 4.350 -0.001 0.000 0.284 148 T C 0.943 175.690 174.700 0.079 0.000 1.004 148 T CA 0.283 62.409 62.100 0.044 0.000 1.021 148 T CB 1.192 70.087 68.868 0.045 0.000 1.013 148 T HN 0.923 nan 8.240 nan 0.000 0.527 149 R N 0.516 121.047 120.500 0.051 0.000 2.091 149 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 149 R C 2.090 178.422 176.300 0.052 0.000 1.136 149 R CA 1.938 58.065 56.100 0.045 0.000 0.959 149 R CB -0.505 29.812 30.300 0.028 0.000 0.856 149 R HN 0.842 nan 8.270 nan 0.000 0.437 150 E N -1.393 118.841 120.200 0.057 0.000 2.150 150 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 150 E C 1.696 178.332 176.600 0.061 0.000 0.985 150 E CA 1.445 57.874 56.400 0.049 0.000 0.814 150 E CB -0.191 29.537 29.700 0.045 0.000 0.752 150 E HN 0.505 nan 8.360 nan 0.000 0.466 151 H N -0.214 118.860 119.070 0.007 0.000 2.353 151 H HA -0.078 4.477 4.556 -0.001 0.000 0.300 151 H C 1.716 177.049 175.328 0.009 0.000 1.090 151 H CA 1.652 57.706 56.048 0.009 0.000 1.327 151 H CB 0.001 29.767 29.762 0.006 0.000 1.383 151 H HN 0.012 nan 8.280 nan 0.000 0.508 152 V N 0.764 120.717 119.914 0.065 0.000 2.453 152 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 152 V C 2.071 178.149 176.094 -0.027 0.000 1.048 152 V CA 2.011 64.319 62.300 0.013 0.000 1.049 152 V CB -0.401 31.453 31.823 0.051 0.000 0.672 152 V HN 0.521 nan 8.190 nan 0.000 0.457 153 E N -0.061 120.131 120.200 -0.013 0.000 2.204 153 E HA -0.228 4.121 4.350 -0.001 0.000 0.195 153 E C 2.323 178.900 176.600 -0.038 0.000 0.990 153 E CA 1.033 57.423 56.400 -0.017 0.000 0.821 153 E CB -0.123 29.574 29.700 -0.004 0.000 0.750 153 E HN 0.637 nan 8.360 nan 0.000 0.477 154 Q N 0.371 120.128 119.800 -0.071 0.000 2.079 154 Q HA -0.118 4.221 4.340 -0.001 0.000 0.200 154 Q C 2.367 178.313 176.000 -0.090 0.000 0.974 154 Q CA 0.958 56.709 55.803 -0.088 0.000 0.840 154 Q CB -0.236 28.418 28.738 -0.141 0.000 0.898 154 Q HN 0.406 nan 8.270 nan 0.000 0.430 155 I N 0.910 121.409 120.570 -0.118 0.000 2.142 155 I HA -0.290 3.879 4.170 -0.001 0.000 0.240 155 I C 2.420 178.512 176.117 -0.042 0.000 1.078 155 I CA 1.005 62.256 61.300 -0.081 0.000 1.343 155 I CB -0.445 37.511 38.000 -0.072 0.000 1.046 155 I HN 0.109 nan 8.210 nan 0.000 0.405 156 L N 0.691 121.894 121.223 -0.032 0.000 2.043 156 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 156 L C 2.788 179.648 176.870 -0.017 0.000 1.075 156 L CA 1.511 56.340 54.840 -0.018 0.000 0.752 156 L CB -0.870 41.182 42.059 -0.012 0.000 0.891 156 L HN 0.296 nan 8.230 nan 0.000 0.432 157 A N -0.237 122.570 122.820 -0.021 0.000 2.067 157 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 157 A C 2.355 179.930 177.584 -0.015 0.000 1.158 157 A CA 1.457 53.484 52.037 -0.017 0.000 0.661 157 A CB -0.455 18.534 19.000 -0.018 0.000 0.801 157 A HN 0.414 nan 8.150 nan 0.000 0.452 158 A N -1.225 121.584 122.820 -0.019 0.000 2.218 158 A HA 0.218 4.537 4.320 -0.001 0.000 0.209 158 A C 1.044 178.622 177.584 -0.010 0.000 1.168 158 A CA 0.081 52.109 52.037 -0.014 0.000 0.804 158 A CB -0.026 18.965 19.000 -0.016 0.000 0.834 158 A HN 0.649 nan 8.150 nan 0.000 0.482 159 Q N -1.069 118.725 119.800 -0.009 0.000 2.306 159 Q HA 0.660 4.999 4.340 -0.001 0.000 0.269 159 Q C -0.169 175.829 176.000 -0.003 0.000 1.053 159 Q CA -0.730 55.069 55.803 -0.006 0.000 0.879 159 Q CB 1.525 30.258 28.738 -0.008 0.000 1.344 159 Q HN 0.294 nan 8.270 nan 0.000 0.464 160 A N 0.868 123.688 122.820 0.001 0.000 2.406 160 A HA 0.307 4.626 4.320 -0.001 0.000 0.243 160 A C 0.389 177.973 177.584 -0.000 0.000 1.082 160 A CA -0.123 51.916 52.037 0.005 0.000 0.786 160 A CB -0.024 18.984 19.000 0.013 0.000 1.029 160 A HN 0.713 nan 8.150 nan 0.000 0.495 161 T N -1.129 113.424 114.554 -0.001 0.000 2.788 161 T HA 0.257 4.607 4.350 -0.001 0.000 0.287 161 T C 1.240 175.937 174.700 -0.005 0.000 1.007 161 T CA 0.126 62.224 62.100 -0.003 0.000 1.005 161 T CB 0.618 69.484 68.868 -0.003 0.000 1.012 161 T HN 0.725 nan 8.240 nan 0.000 0.530 162 R N 0.332 120.829 120.500 -0.005 0.000 2.091 162 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 162 R C 2.058 178.352 176.300 -0.010 0.000 1.136 162 R CA 1.957 58.053 56.100 -0.006 0.000 0.959 162 R CB -0.388 29.910 30.300 -0.003 0.000 0.856 162 R HN 0.811 nan 8.270 nan 0.000 0.437 163 E N 0.186 120.380 120.200 -0.010 0.000 2.110 163 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 163 E C 1.808 178.395 176.600 -0.021 0.000 0.988 163 E CA 1.366 57.758 56.400 -0.014 0.000 0.804 163 E CB -0.173 29.521 29.700 -0.010 0.000 0.745 163 E HN 0.475 nan 8.360 nan 0.000 0.458 164 A N 0.928 123.737 122.820 -0.018 0.000 1.933 164 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 164 A C 2.033 179.591 177.584 -0.044 0.000 1.175 164 A CA 1.391 53.414 52.037 -0.024 0.000 0.628 164 A CB -0.282 18.714 19.000 -0.007 0.000 0.814 164 A HN 0.070 nan 8.150 nan 0.000 0.444 165 R N -0.616 119.864 120.500 -0.033 0.000 2.075 165 R HA 0.024 4.364 4.340 -0.001 0.000 0.232 165 R C 2.016 178.282 176.300 -0.057 0.000 1.126 165 R CA 1.323 57.397 56.100 -0.043 0.000 0.963 165 R CB -0.486 29.801 30.300 -0.022 0.000 0.858 165 R HN 0.496 nan 8.270 nan 0.000 0.435 166 L N 0.243 121.442 121.223 -0.039 0.000 2.131 166 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 166 L C 2.618 179.456 176.870 -0.054 0.000 1.092 166 L CA 0.993 55.812 54.840 -0.035 0.000 0.759 166 L CB -0.555 41.492 42.059 -0.020 0.000 0.903 166 L HN 0.240 nan 8.230 nan 0.000 0.435 167 A N 0.059 122.839 122.820 -0.067 0.000 1.972 167 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 167 A C 2.043 179.548 177.584 -0.133 0.000 1.169 167 A CA 1.860 53.848 52.037 -0.082 0.000 0.635 167 A CB -0.592 18.364 19.000 -0.073 0.000 0.810 167 A HN 0.360 nan 8.150 nan 0.000 0.446 168 V N -4.236 115.558 119.914 -0.199 0.000 3.621 168 V HA 0.651 4.770 4.120 -0.001 0.000 0.285 168 V C 0.840 176.815 176.094 -0.198 0.000 1.346 168 V CA -0.094 62.018 62.300 -0.313 0.000 1.104 168 V CB -0.981 30.419 31.823 -0.705 0.000 0.913 168 V HN 0.546 nan 8.190 nan 0.000 0.432 169 A N 0.606 123.361 122.820 -0.109 0.000 2.363 169 A HA 0.442 4.761 4.320 -0.001 0.000 0.270 169 A C 0.858 178.433 177.584 -0.015 0.000 1.121 169 A CA 0.056 52.063 52.037 -0.049 0.000 0.800 169 A CB 0.308 19.296 19.000 -0.020 0.000 1.052 169 A HN 0.393 nan 8.150 nan 0.000 0.493 170 D N 0.428 120.838 120.400 0.018 0.000 2.216 170 D HA 0.031 4.670 4.640 -0.001 0.000 0.208 170 D C -0.345 176.008 176.300 0.089 0.000 0.960 170 D CA 1.123 55.156 54.000 0.055 0.000 0.861 170 D CB 0.344 41.191 40.800 0.078 0.000 0.985 170 D HN 0.632 nan 8.370 nan 0.000 0.493 171 D N 0.128 120.594 120.400 0.110 0.000 2.601 171 D HA 0.398 5.037 4.640 -0.001 0.000 0.230 171 D C -0.592 175.767 176.300 0.097 0.000 1.106 171 D CA -0.513 53.563 54.000 0.126 0.000 0.873 171 D CB 3.392 44.319 40.800 0.213 0.000 1.515 171 D HN -0.272 nan 8.370 nan 0.000 0.468 172 V N 1.524 121.485 119.914 0.079 0.000 2.709 172 V HA 0.503 4.623 4.120 -0.001 0.000 0.308 172 V C -0.403 175.732 176.094 0.068 0.000 1.062 172 V CA -0.837 61.501 62.300 0.064 0.000 0.901 172 V CB 2.500 34.345 31.823 0.037 0.000 1.003 172 V HN 0.485 nan 8.190 nan 0.000 0.425 173 I N 2.961 123.575 120.570 0.075 0.000 2.447 173 I HA 0.455 4.624 4.170 -0.001 0.000 0.287 173 I C -0.667 175.480 176.117 0.050 0.000 1.023 173 I CA -0.348 60.994 61.300 0.069 0.000 1.083 173 I CB 1.572 39.637 38.000 0.108 0.000 1.245 173 I HN 0.721 nan 8.210 nan 0.000 0.434 174 D N 6.406 126.825 120.400 0.032 0.000 2.351 174 D HA 0.052 4.691 4.640 -0.001 0.000 0.251 174 D C -0.550 175.765 176.300 0.024 0.000 1.137 174 D CA 0.447 54.461 54.000 0.023 0.000 0.879 174 D CB 0.886 41.694 40.800 0.014 0.000 1.181 174 D HN 0.740 nan 8.370 nan 0.000 0.448 175 N N 3.861 122.575 118.700 0.023 0.000 2.571 175 N HA 0.064 4.803 4.740 -0.001 0.000 0.298 175 N C 0.126 175.645 175.510 0.016 0.000 1.671 175 N CA -0.413 52.650 53.050 0.022 0.000 0.900 175 N CB 0.144 38.649 38.487 0.031 0.000 1.365 175 N HN 0.315 nan 8.380 nan 0.000 0.493 176 N N -0.282 118.426 118.700 0.012 0.000 2.409 176 N HA -0.027 4.713 4.740 -0.001 0.000 0.179 176 N C 1.086 176.601 175.510 0.007 0.000 1.032 176 N CA 0.540 53.596 53.050 0.009 0.000 0.898 176 N CB 0.550 39.042 38.487 0.007 0.000 0.971 176 N HN 0.327 nan 8.380 nan 0.000 0.441 177 G N 0.059 108.863 108.800 0.006 0.000 3.022 177 G HA2 0.591 4.550 3.960 -0.001 0.000 0.157 177 G HA3 0.591 4.550 3.960 -0.001 0.000 0.157 177 G C -0.494 174.409 174.900 0.004 0.000 1.468 177 G CA 0.064 45.167 45.100 0.004 0.000 1.058 177 G HN 0.239 nan 8.290 nan 0.000 0.581 178 A N -0.537 122.284 122.820 0.002 0.000 2.269 178 A HA 0.677 4.996 4.320 -0.001 0.000 0.319 178 A C -1.262 176.322 177.584 -0.000 0.000 1.110 178 A CA -1.000 51.038 52.037 0.001 0.000 0.847 178 A CB 0.861 19.860 19.000 -0.001 0.000 1.161 178 A HN 0.289 nan 8.150 nan 0.000 0.497 179 P HA -0.161 nan 4.420 nan 0.000 0.216 179 P C 0.398 177.691 177.300 -0.011 0.000 1.153 179 P CA 1.447 64.546 63.100 -0.002 0.000 0.858 179 P CB 0.141 31.841 31.700 -0.001 0.000 0.789 180 D N -0.731 119.661 120.400 -0.012 0.000 2.218 180 D HA -0.104 4.535 4.640 -0.001 0.000 0.204 180 D C 1.908 178.196 176.300 -0.020 0.000 0.976 180 D CA 1.326 55.315 54.000 -0.018 0.000 0.853 180 D CB -0.640 40.151 40.800 -0.015 0.000 0.939 180 D HN 0.109 nan 8.370 nan 0.000 0.481 181 A N 1.059 123.870 122.820 -0.014 0.000 2.070 181 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 181 A C 2.201 179.774 177.584 -0.018 0.000 1.159 181 A CA 0.853 52.882 52.037 -0.014 0.000 0.656 181 A CB -0.735 18.261 19.000 -0.007 0.000 0.800 181 A HN 0.473 nan 8.150 nan 0.000 0.453 182 I N -4.520 116.037 120.570 -0.022 0.000 3.783 182 I HA 0.319 4.489 4.170 -0.001 0.000 0.310 182 I C 2.078 178.157 176.117 -0.064 0.000 1.274 182 I CA 0.737 62.018 61.300 -0.031 0.000 1.294 182 I CB -0.270 37.719 38.000 -0.018 0.000 1.051 182 I HN 0.103 nan 8.210 nan 0.000 0.435 183 A N 1.624 124.406 122.820 -0.064 0.000 1.903 183 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 183 A C 2.556 180.087 177.584 -0.089 0.000 1.191 183 A CA 2.618 54.604 52.037 -0.085 0.000 0.638 183 A CB -1.167 17.796 19.000 -0.061 0.000 0.823 183 A HN 0.563 nan 8.150 nan 0.000 0.451 184 S N -0.720 114.943 115.700 -0.062 0.000 2.356 184 S HA -0.192 4.277 4.470 -0.001 0.000 0.223 184 S C 1.747 176.309 174.600 -0.063 0.000 1.032 184 S CA 1.694 59.861 58.200 -0.054 0.000 1.005 184 S CB -0.549 62.629 63.200 -0.037 0.000 0.867 184 S HN 0.576 nan 8.310 nan 0.000 0.449 185 D N 0.624 120.988 120.400 -0.061 0.000 2.117 185 D HA -0.055 4.584 4.640 -0.001 0.000 0.197 185 D C 2.131 178.372 176.300 -0.098 0.000 0.987 185 D CA 1.131 55.097 54.000 -0.057 0.000 0.829 185 D CB -0.528 40.256 40.800 -0.027 0.000 0.961 185 D HN 0.302 nan 8.370 nan 0.000 0.460 186 V N 1.604 121.413 119.914 -0.175 0.000 2.343 186 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 186 V C 2.566 178.477 176.094 -0.305 0.000 1.051 186 V CA 1.790 63.850 62.300 -0.401 0.000 1.036 186 V CB -0.747 30.715 31.823 -0.601 0.000 0.654 186 V HN 0.169 nan 8.190 nan 0.000 0.451 187 A N 0.032 122.748 122.820 -0.173 0.000 1.902 187 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 187 A C 2.408 179.995 177.584 0.006 0.000 1.181 187 A CA 2.148 54.154 52.037 -0.052 0.000 0.623 187 A CB -0.562 18.416 19.000 -0.037 0.000 0.818 187 A HN 0.516 nan 8.150 nan 0.000 0.443 188 R N -0.356 120.118 120.500 -0.043 0.000 2.066 188 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 188 R C 1.991 178.240 176.300 -0.084 0.000 1.131 188 R CA 1.530 57.600 56.100 -0.050 0.000 0.955 188 R CB -0.428 29.835 30.300 -0.062 0.000 0.851 188 R HN 0.493 nan 8.270 nan 0.000 0.432 189 L N -0.294 120.851 121.223 -0.130 0.000 2.042 189 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 189 L C 2.657 179.283 176.870 -0.407 0.000 1.076 189 L CA 1.777 56.402 54.840 -0.358 0.000 0.749 189 L CB -0.716 41.211 42.059 -0.219 0.000 0.893 189 L HN 0.385 nan 8.230 nan 0.000 0.432 190 H N 0.198 119.221 119.070 -0.078 0.000 2.319 190 H HA -0.196 4.359 4.556 -0.001 0.000 0.299 190 H C 2.103 177.502 175.328 0.117 0.000 1.092 190 H CA 1.745 57.917 56.048 0.207 0.000 1.302 190 H CB -0.050 29.831 29.762 0.198 0.000 1.373 190 H HN 0.289 nan 8.280 nan 0.000 0.497 191 A N -0.414 122.400 122.820 -0.010 0.000 1.902 191 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 191 A C 2.313 179.877 177.584 -0.033 0.000 1.181 191 A CA 1.992 53.986 52.037 -0.070 0.000 0.623 191 A CB -0.985 18.008 19.000 -0.012 0.000 0.818 191 A HN 0.695 nan 8.150 nan 0.000 0.443 192 H N -1.602 117.362 119.070 -0.176 0.000 2.357 192 H HA -0.099 4.456 4.556 -0.001 0.000 0.301 192 H C 1.650 176.909 175.328 -0.115 0.000 1.082 192 H CA 1.680 57.632 56.048 -0.159 0.000 1.342 192 H CB -0.334 29.309 29.762 -0.198 0.000 1.389 192 H HN 0.509 nan 8.280 nan 0.000 0.511 193 Y N 0.180 120.313 120.300 -0.278 0.000 2.293 193 Y HA -0.093 4.457 4.550 -0.001 0.000 0.291 193 Y C 2.596 178.198 175.900 -0.497 0.000 1.137 193 Y CA 0.652 58.380 58.100 -0.620 0.000 1.202 193 Y CB -0.810 36.960 38.460 -1.149 0.000 0.990 193 Y HN 0.195 nan 8.280 nan 0.000 0.537 194 L N -0.635 120.541 121.223 -0.078 0.000 2.093 194 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 194 L C 2.537 179.370 176.870 -0.060 0.000 1.085 194 L CA 1.402 56.249 54.840 0.011 0.000 0.755 194 L CB -0.482 41.554 42.059 -0.037 0.000 0.904 194 L HN 0.140 nan 8.230 nan 0.000 0.435 195 Q N 0.798 120.547 119.800 -0.085 0.000 2.050 195 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 195 Q C 2.141 178.054 176.000 -0.146 0.000 0.980 195 Q CA 1.786 57.550 55.803 -0.065 0.000 0.840 195 Q CB -0.360 28.385 28.738 0.011 0.000 0.898 195 Q HN 0.442 nan 8.270 nan 0.000 0.424 196 L N -0.125 120.904 121.223 -0.323 0.000 2.046 196 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 196 L C 2.427 178.958 176.870 -0.564 0.000 1.077 196 L CA 1.075 55.619 54.840 -0.493 0.000 0.747 196 L CB -0.762 40.831 42.059 -0.775 0.000 0.896 196 L HN 0.321 nan 8.230 nan 0.000 0.432 197 A N -0.004 122.472 122.820 -0.573 0.000 1.969 197 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 197 A C 2.521 180.191 177.584 0.143 0.000 1.169 197 A CA 1.812 53.712 52.037 -0.229 0.000 0.635 197 A CB -0.602 18.392 19.000 -0.011 0.000 0.810 197 A HN 0.515 nan 8.150 nan 0.000 0.445 198 S N -0.037 115.683 115.700 0.034 0.000 2.453 198 S HA -0.188 4.281 4.470 -0.001 0.000 0.231 198 S C 1.836 176.463 174.600 0.044 0.000 1.005 198 S CA 1.201 59.432 58.200 0.052 0.000 0.949 198 S CB -0.339 62.872 63.200 0.019 0.000 0.774 198 S HN 0.840 nan 8.310 nan 0.000 0.510 199 Q N 0.086 119.916 119.800 0.050 0.000 2.353 199 Q HA 0.185 4.525 4.340 -0.001 0.000 0.240 199 Q C 1.887 177.921 176.000 0.056 0.000 0.868 199 Q CA 0.134 55.957 55.803 0.033 0.000 0.944 199 Q CB -0.783 27.968 28.738 0.021 0.000 1.104 199 Q HN 0.640 nan 8.270 nan 0.000 0.531 200 F N 1.054 120.971 119.950 -0.055 0.000 2.161 200 F HA -0.131 4.396 4.527 -0.000 0.000 0.300 200 F C 1.622 177.446 175.800 0.040 0.000 1.089 200 F CA 0.998 59.006 58.000 0.014 0.000 1.282 200 F CB -0.486 38.567 39.000 0.089 0.000 1.010 200 F HN -0.124 nan 8.300 nan 0.000 0.485 201 V N 0.237 119.623 119.914 -0.879 0.000 2.295 201 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 201 V C 2.198 178.124 176.094 -0.279 0.000 1.049 201 V CA 2.225 64.107 62.300 -0.697 0.000 1.024 201 V CB -0.751 30.700 31.823 -0.619 0.000 0.648 201 V HN 0.503 nan 8.190 nan 0.000 0.447 202 S N -1.708 113.883 115.700 -0.181 0.000 2.556 202 S HA 0.095 4.565 4.470 -0.001 0.000 0.216 202 S C 0.828 175.399 174.600 -0.047 0.000 0.970 202 S CA -0.167 57.977 58.200 -0.093 0.000 0.912 202 S CB -0.091 63.065 63.200 -0.073 0.000 0.790 202 S HN 0.623 nan 8.310 nan 0.000 0.504 203 Q N 1.973 121.756 119.800 -0.029 0.000 2.242 203 Q HA 0.003 4.342 4.340 -0.001 0.000 0.284 203 Q C 0.704 176.711 176.000 0.012 0.000 1.130 203 Q CA 0.338 56.147 55.803 0.009 0.000 0.940 203 Q CB 0.359 29.126 28.738 0.048 0.000 1.146 203 Q HN 0.425 nan 8.270 nan 0.000 0.388 204 E N 3.168 123.373 120.200 0.008 0.000 2.072 204 E HA -0.074 4.276 4.350 -0.001 0.000 0.190 204 E C -0.209 176.402 176.600 0.018 0.000 0.982 204 E CA 1.006 57.411 56.400 0.009 0.000 0.803 204 E CB 0.365 30.067 29.700 0.005 0.000 0.755 204 E HN 0.447 nan 8.360 nan 0.000 0.453 205 K N 1.139 121.553 120.400 0.023 0.000 2.259 205 K HA 0.339 4.659 4.320 -0.001 0.000 0.252 205 K C -2.438 174.185 176.600 0.039 0.000 0.936 205 K CA -1.923 54.381 56.287 0.028 0.000 0.810 205 K CB 1.680 34.194 32.500 0.023 0.000 1.143 205 K HN -0.144 nan 8.250 nan 0.000 0.427 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.132 63.100 0.053 0.000 0.800 206 P CB 0.000 31.729 31.700 0.048 0.000 0.726