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 2j64_1_A DATA FIRST_RESID 11 DATA SEQUENCE GPRNcRELLS QGATLSGWYH LCLPEGRALP VFcDMDTEGG GWLVFQRRQD DATA SEQUENCE GSVDFFRSWS SYRAGFGNQE SEFWLGNENL HQLTLQGNWE LRVELEDFNG DATA SEQUENCE NRTFAHYATF RLLGEVDHYQ LALGKFSEGT AGDSLSLHSG RPFTTYDADH DATA SEQUENCE DSSNSNcAVI VHGAWWYASc YRSNLNGRYA VSEAAAHKYG IDWASGRGVG DATA SEQUENCE HPYRRVRMML R 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G C 0.000 174.914 174.900 0.024 0.000 0.946 11 G CA 0.000 45.117 45.100 0.028 0.000 0.502 12 P HA 0.574 nan 4.420 nan 0.000 0.281 12 P C 0.598 177.913 177.300 0.025 0.000 1.249 12 P CA -0.124 62.980 63.100 0.006 0.000 0.810 12 P CB 1.310 32.999 31.700 -0.017 0.000 1.008 13 R N 1.075 121.585 120.500 0.016 0.000 2.246 13 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 13 R C 0.843 177.209 176.300 0.110 0.000 0.984 13 R CA 1.345 57.477 56.100 0.054 0.000 1.015 13 R CB -1.252 29.067 30.300 0.032 0.000 0.930 13 R HN 0.919 nan 8.270 nan 0.000 0.475 14 N N -4.619 114.113 118.700 0.053 0.000 3.356 14 N HA 0.114 4.854 4.740 -0.000 0.000 0.246 14 N C 0.122 175.615 175.510 -0.028 0.000 1.480 14 N CA -0.023 53.076 53.050 0.083 0.000 0.877 14 N CB 0.409 38.894 38.487 -0.004 0.000 1.431 14 N HN -0.156 nan 8.380 nan 0.000 0.500 15 c N -0.549 118.033 118.600 -0.030 0.000 2.464 15 c HA 0.157 4.727 4.570 -0.000 0.000 0.278 15 c C 2.327 176.310 174.090 -0.179 0.000 1.375 15 c CA 0.309 56.564 56.329 -0.124 0.000 1.761 15 c CB -1.289 41.174 42.510 -0.079 0.000 1.944 15 c HN 0.636 nan 8.230 nan 0.000 0.509 16 R N 1.126 121.514 120.500 -0.187 0.000 2.105 16 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 16 R C 2.475 178.670 176.300 -0.176 0.000 1.135 16 R CA 2.038 58.014 56.100 -0.208 0.000 0.967 16 R CB -0.389 29.762 30.300 -0.248 0.000 0.861 16 R HN 0.711 nan 8.270 nan 0.000 0.442 17 E N 1.131 121.236 120.200 -0.158 0.000 2.107 17 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 17 E C 1.943 178.461 176.600 -0.137 0.000 0.982 17 E CA 0.853 57.175 56.400 -0.130 0.000 0.809 17 E CB -0.635 29.003 29.700 -0.103 0.000 0.756 17 E HN 0.293 nan 8.360 nan 0.000 0.459 18 L N -0.688 120.428 121.223 -0.178 0.000 2.046 18 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 18 L C 2.781 179.514 176.870 -0.228 0.000 1.077 18 L CA 1.350 56.045 54.840 -0.241 0.000 0.747 18 L CB -0.224 41.577 42.059 -0.431 0.000 0.896 18 L HN 0.400 nan 8.230 nan 0.000 0.432 19 L N -0.800 120.293 121.223 -0.216 0.000 2.017 19 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 19 L C 2.611 179.408 176.870 -0.120 0.000 1.073 19 L CA 1.871 56.611 54.840 -0.166 0.000 0.745 19 L CB -0.548 41.419 42.059 -0.153 0.000 0.894 19 L HN 0.108 nan 8.230 nan 0.000 0.432 20 S N -0.669 114.961 115.700 -0.116 0.000 2.387 20 S HA -0.261 4.209 4.470 -0.000 0.000 0.230 20 S C 1.742 176.297 174.600 -0.075 0.000 1.035 20 S CA 1.578 59.723 58.200 -0.091 0.000 1.014 20 S CB -0.402 62.742 63.200 -0.092 0.000 0.836 20 S HN 0.603 nan 8.310 nan 0.000 0.466 21 Q N -0.148 119.604 119.800 -0.080 0.000 2.415 21 Q HA 0.250 4.590 4.340 -0.000 0.000 0.206 21 Q C 1.135 177.105 176.000 -0.050 0.000 0.946 21 Q CA 0.334 56.101 55.803 -0.060 0.000 0.951 21 Q CB 0.213 28.917 28.738 -0.057 0.000 1.026 21 Q HN 0.633 nan 8.270 nan 0.000 0.510 22 G N 0.141 108.906 108.800 -0.059 0.000 2.134 22 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.209 22 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.209 22 G C 0.070 174.949 174.900 -0.035 0.000 0.993 22 G CA -0.130 44.946 45.100 -0.040 0.000 0.669 22 G HN 0.415 nan 8.290 nan 0.000 0.519 23 A N 1.084 123.858 122.820 -0.077 0.000 2.807 23 A HA 0.671 4.991 4.320 -0.000 0.000 0.307 23 A C 1.436 178.971 177.584 -0.082 0.000 1.532 23 A CA 1.108 53.098 52.037 -0.078 0.000 1.215 23 A CB -0.193 18.648 19.000 -0.266 0.000 1.127 23 A HN 1.273 nan 8.150 nan 0.000 0.543 24 T N -0.468 114.081 114.554 -0.009 0.000 3.060 24 T HA 0.289 4.639 4.350 -0.000 0.000 0.249 24 T C 0.207 174.919 174.700 0.021 0.000 1.079 24 T CA 0.018 62.112 62.100 -0.009 0.000 1.013 24 T CB -0.234 68.632 68.868 -0.002 0.000 0.975 24 T HN 0.210 nan 8.240 nan 0.000 0.518 25 L N 2.488 123.751 121.223 0.067 0.000 2.282 25 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 25 L C 0.310 177.226 176.870 0.077 0.000 1.033 25 L CA -0.639 54.244 54.840 0.073 0.000 0.807 25 L CB 1.292 43.396 42.059 0.075 0.000 1.209 25 L HN 0.087 nan 8.230 nan 0.000 0.423 26 S N 1.776 117.482 115.700 0.009 0.000 2.552 26 S HA 0.609 5.079 4.470 -0.000 0.000 0.289 26 S C 0.507 174.943 174.600 -0.274 0.000 1.304 26 S CA 0.425 58.538 58.200 -0.144 0.000 1.063 26 S CB 0.456 63.637 63.200 -0.032 0.000 0.848 26 S HN 0.983 nan 8.310 nan 0.000 0.499 27 G N 1.560 109.914 108.800 -0.743 0.000 2.323 27 G HA2 0.310 4.270 3.960 -0.000 0.000 0.291 27 G HA3 0.310 4.270 3.960 -0.000 0.000 0.291 27 G C -2.212 172.228 174.900 -0.767 0.000 1.278 27 G CA -1.117 43.594 45.100 -0.648 0.000 0.860 27 G HN 0.572 nan 8.290 nan 0.000 0.504 28 W N 0.432 121.514 121.300 -0.365 0.000 2.322 28 W HA 0.725 5.385 4.660 -0.000 0.000 0.307 28 W C -0.644 175.610 176.519 -0.442 0.000 1.220 28 W CA 0.014 57.210 57.345 -0.247 0.000 1.210 28 W CB 0.869 30.253 29.460 -0.128 0.000 1.223 28 W HN 0.435 nan 8.180 nan 0.000 0.511 29 Y N 1.110 121.442 120.300 0.055 0.000 2.576 29 Y HA 0.317 4.867 4.550 -0.000 0.000 0.346 29 Y C 0.349 176.257 175.900 0.013 0.000 1.018 29 Y CA -1.305 56.827 58.100 0.054 0.000 1.050 29 Y CB 1.649 40.102 38.460 -0.013 0.000 1.280 29 Y HN 0.216 nan 8.280 nan 0.000 0.474 30 H N 3.019 122.220 119.070 0.218 0.000 2.580 30 H HA 0.393 4.949 4.556 -0.000 0.000 0.322 30 H C -0.724 174.670 175.328 0.111 0.000 1.082 30 H CA -0.171 55.959 56.048 0.136 0.000 1.383 30 H CB 1.105 30.921 29.762 0.090 0.000 1.450 30 H HN 0.384 nan 8.280 nan 0.000 0.505 31 L N 2.037 123.351 121.223 0.153 0.000 2.344 31 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 31 L C 0.124 177.057 176.870 0.106 0.000 1.035 31 L CA -0.725 54.181 54.840 0.110 0.000 0.807 31 L CB 1.954 44.061 42.059 0.080 0.000 1.237 31 L HN 0.556 nan 8.230 nan 0.000 0.442 32 C N 4.172 123.521 119.300 0.080 0.000 2.223 32 C HA 0.416 4.876 4.460 -0.000 0.000 0.324 32 C C 0.523 175.543 174.990 0.050 0.000 1.196 32 C CA -0.764 58.291 59.018 0.063 0.000 1.628 32 C CB -0.962 26.807 27.740 0.048 0.000 2.229 32 C HN 0.560 nan 8.230 nan 0.000 0.486 33 L N 7.544 128.792 121.223 0.041 0.000 2.499 33 L HA 0.150 4.490 4.340 -0.000 0.000 0.281 33 L C -0.982 175.902 176.870 0.023 0.000 1.234 33 L CA -0.840 54.016 54.840 0.026 0.000 0.839 33 L CB 0.313 42.377 42.059 0.009 0.000 1.104 33 L HN 0.456 nan 8.230 nan 0.000 0.500 34 P HA -0.225 nan 4.420 nan 0.000 0.217 34 P C 0.915 178.221 177.300 0.009 0.000 1.151 34 P CA 1.326 64.434 63.100 0.013 0.000 0.849 34 P CB 0.018 31.721 31.700 0.004 0.000 0.787 35 E N -0.770 119.435 120.200 0.007 0.000 2.494 35 E HA 0.115 4.465 4.350 -0.000 0.000 0.193 35 E C 0.868 177.477 176.600 0.015 0.000 1.074 35 E CA 0.485 56.892 56.400 0.011 0.000 0.867 35 E CB -1.027 28.681 29.700 0.014 0.000 0.924 35 E HN 0.141 nan 8.360 nan 0.000 0.502 36 G N 1.609 110.419 108.800 0.017 0.000 2.182 36 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 36 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 36 G C -0.108 174.806 174.900 0.023 0.000 1.042 36 G CA 0.334 45.445 45.100 0.019 0.000 0.775 36 G HN 0.444 nan 8.290 nan 0.000 0.501 37 R N -0.072 120.444 120.500 0.027 0.000 2.637 37 R HA 0.770 5.110 4.340 -0.000 0.000 0.291 37 R C 0.288 176.618 176.300 0.050 0.000 0.963 37 R CA -0.076 56.044 56.100 0.034 0.000 0.901 37 R CB 1.236 31.553 30.300 0.028 0.000 1.160 37 R HN 0.706 nan 8.270 nan 0.000 0.457 38 A N 4.026 126.890 122.820 0.073 0.000 2.309 38 A HA 0.515 4.835 4.320 -0.000 0.000 0.298 38 A C -1.277 176.387 177.584 0.134 0.000 1.165 38 A CA -0.613 51.504 52.037 0.132 0.000 0.821 38 A CB 0.933 20.038 19.000 0.176 0.000 1.102 38 A HN 0.579 nan 8.150 nan 0.000 0.500 39 L N 4.176 125.465 121.223 0.110 0.000 2.439 39 L HA 0.581 4.921 4.340 -0.000 0.000 0.270 39 L C -2.689 174.121 176.870 -0.100 0.000 0.972 39 L CA -1.789 53.058 54.840 0.012 0.000 0.836 39 L CB 2.307 44.365 42.059 -0.002 0.000 1.255 39 L HN 0.356 nan 8.230 nan 0.000 0.404 40 P HA 0.241 nan 4.420 nan 0.000 0.271 40 P C -1.168 176.183 177.300 0.084 0.000 1.233 40 P CA -0.014 62.920 63.100 -0.277 0.000 0.764 40 P CB 0.866 32.397 31.700 -0.282 0.000 0.825 41 V N 1.328 121.320 119.914 0.131 0.000 2.962 41 V HA 0.577 4.697 4.120 -0.000 0.000 0.313 41 V C -0.861 175.086 176.094 -0.244 0.000 1.099 41 V CA -1.302 61.021 62.300 0.038 0.000 0.971 41 V CB 2.029 33.856 31.823 0.007 0.000 1.028 41 V HN 0.239 nan 8.190 nan 0.000 0.430 42 F N 3.136 122.520 119.950 -0.944 0.000 2.445 42 F HA 0.638 5.165 4.527 -0.000 0.000 0.359 42 F C 0.256 175.867 175.800 -0.316 0.000 1.101 42 F CA -0.169 57.227 58.000 -1.007 0.000 1.177 42 F CB 0.328 38.593 39.000 -1.225 0.000 1.110 42 F HN 0.726 nan 8.300 nan 0.000 0.522 43 c N 5.908 124.165 118.600 -0.572 0.000 2.295 43 c HA 0.241 4.811 4.570 -0.000 0.000 0.331 43 c C -0.208 173.654 174.090 -0.381 0.000 1.280 43 c CA -0.949 55.215 56.329 -0.276 0.000 1.746 43 c CB 0.427 42.814 42.510 -0.205 0.000 2.328 43 c HN 0.644 nan 8.230 nan 0.000 0.521 44 D N 3.872 124.269 120.400 -0.005 0.000 2.347 44 D HA 0.211 4.851 4.640 -0.000 0.000 0.235 44 D C 0.481 176.847 176.300 0.110 0.000 1.149 44 D CA -0.213 53.853 54.000 0.110 0.000 0.850 44 D CB 0.832 41.795 40.800 0.272 0.000 1.061 44 D HN 0.388 nan 8.370 nan 0.000 0.487 45 M N 2.578 122.194 119.600 0.027 0.000 2.428 45 M HA 0.081 4.561 4.480 -0.000 0.000 0.239 45 M C 0.603 176.937 176.300 0.055 0.000 1.121 45 M CA 0.112 55.420 55.300 0.014 0.000 1.019 45 M CB -0.067 32.512 32.600 -0.036 0.000 1.485 45 M HN 0.303 nan 8.290 nan 0.000 0.484 46 D N 0.240 120.699 120.400 0.099 0.000 2.995 46 D HA 0.008 4.648 4.640 -0.000 0.000 0.289 46 D C 0.526 176.897 176.300 0.119 0.000 1.116 46 D CA 0.776 54.829 54.000 0.087 0.000 0.994 46 D CB 0.529 41.374 40.800 0.076 0.000 1.209 46 D HN 0.205 nan 8.370 nan 0.000 0.458 47 T N 0.141 114.783 114.554 0.148 0.000 2.834 47 T HA 0.171 4.521 4.350 -0.000 0.000 0.298 47 T C -0.057 174.797 174.700 0.256 0.000 0.966 47 T CA -0.056 62.116 62.100 0.120 0.000 1.141 47 T CB 0.671 69.538 68.868 -0.001 0.000 0.905 47 T HN 0.141 nan 8.240 nan 0.000 0.535 48 E N 2.491 122.808 120.200 0.195 0.000 2.320 48 E HA -0.239 4.111 4.350 -0.000 0.000 0.234 48 E C 1.025 177.785 176.600 0.267 0.000 1.183 48 E CA 1.412 57.966 56.400 0.256 0.000 0.713 48 E CB -1.753 28.162 29.700 0.358 0.000 1.226 48 E HN 1.532 nan 8.360 nan 0.000 0.382 49 G N -1.568 107.322 108.800 0.149 0.000 2.284 49 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.230 49 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.230 49 G C 0.825 175.747 174.900 0.036 0.000 1.021 49 G CA 0.784 45.921 45.100 0.062 0.000 0.619 49 G HN 1.647 nan 8.290 nan 0.000 0.510 50 G N -1.085 107.794 108.800 0.132 0.000 2.796 50 G HA2 0.475 4.435 3.960 -0.000 0.000 0.571 50 G HA3 0.475 4.435 3.960 -0.000 0.000 0.571 50 G C 1.390 176.214 174.900 -0.126 0.000 1.370 50 G CA 1.226 46.385 45.100 0.097 0.000 0.856 50 G HN 2.591 nan 8.290 nan 0.000 0.538 51 G N -2.245 106.489 108.800 -0.109 0.000 2.131 51 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.223 51 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.223 51 G C 0.282 175.042 174.900 -0.233 0.000 0.990 51 G CA 0.801 45.768 45.100 -0.222 0.000 0.671 51 G HN 1.527 nan 8.290 nan 0.000 0.521 52 W N -0.082 121.218 121.300 0.001 0.000 2.351 52 W HA 0.676 5.336 4.660 -0.000 0.000 0.311 52 W C 0.659 177.217 176.519 0.064 0.000 1.168 52 W CA -0.944 56.432 57.345 0.052 0.000 1.200 52 W CB 0.981 30.472 29.460 0.053 0.000 1.221 52 W HN 0.163 nan 8.180 nan 0.000 0.519 53 L N 4.877 126.320 121.223 0.367 0.000 2.261 53 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 53 L C -0.471 176.576 176.870 0.294 0.000 1.059 53 L CA -0.613 54.390 54.840 0.271 0.000 0.816 53 L CB 0.336 42.553 42.059 0.263 0.000 1.191 53 L HN 0.140 nan 8.230 nan 0.000 0.431 54 V N 6.456 126.521 119.914 0.252 0.000 2.408 54 V HA 0.033 4.153 4.120 -0.000 0.000 0.267 54 V C 0.606 176.842 176.094 0.236 0.000 1.047 54 V CA -0.079 62.322 62.300 0.169 0.000 0.937 54 V CB 0.582 32.518 31.823 0.189 0.000 0.999 54 V HN 0.786 nan 8.190 nan 0.000 0.472 55 F N 1.573 121.533 119.950 0.017 0.000 2.704 55 F HA 0.491 5.018 4.527 -0.000 0.000 0.304 55 F C 0.537 176.253 175.800 -0.140 0.000 1.094 55 F CA -0.063 57.906 58.000 -0.053 0.000 1.275 55 F CB 0.353 39.162 39.000 -0.317 0.000 1.073 55 F HN 0.439 nan 8.300 nan 0.000 0.586 56 Q N 1.667 121.127 119.800 -0.567 0.000 2.377 56 Q HA 0.518 4.858 4.340 -0.000 0.000 0.279 56 Q C -1.707 173.928 176.000 -0.609 0.000 1.049 56 Q CA -0.700 54.840 55.803 -0.439 0.000 0.825 56 Q CB 3.049 31.730 28.738 -0.095 0.000 1.401 56 Q HN 0.522 nan 8.270 nan 0.000 0.404 57 R N 2.047 122.188 120.500 -0.598 0.000 2.563 57 R HA 0.446 4.786 4.340 -0.000 0.000 0.262 57 R C -1.552 174.552 176.300 -0.327 0.000 1.128 57 R CA -0.506 55.286 56.100 -0.514 0.000 0.969 57 R CB 1.158 31.031 30.300 -0.712 0.000 1.251 57 R HN 0.507 nan 8.270 nan 0.000 0.442 58 R N 3.290 123.644 120.500 -0.244 0.000 2.561 58 R HA 0.252 4.592 4.340 -0.000 0.000 0.297 58 R C -0.170 176.091 176.300 -0.066 0.000 0.969 58 R CA -0.579 55.420 56.100 -0.167 0.000 0.879 58 R CB 1.818 32.044 30.300 -0.122 0.000 1.178 58 R HN 0.917 nan 8.270 nan 0.000 0.445 59 Q N -0.153 119.600 119.800 -0.079 0.000 1.907 59 Q HA 0.085 4.425 4.340 -0.000 0.000 0.195 59 Q C -0.522 175.421 176.000 -0.095 0.000 0.742 59 Q CA 0.080 55.867 55.803 -0.025 0.000 0.877 59 Q CB 0.715 29.423 28.738 -0.050 0.000 1.216 59 Q HN 0.503 nan 8.270 nan 0.000 0.417 60 D N -0.905 119.228 120.400 -0.445 0.000 2.475 60 D HA 0.140 4.780 4.640 -0.000 0.000 0.306 60 D C 1.093 176.879 176.300 -0.857 0.000 1.304 60 D CA 0.585 54.297 54.000 -0.481 0.000 0.862 60 D CB -0.058 40.647 40.800 -0.158 0.000 1.306 60 D HN 0.307 nan 8.370 nan 0.000 0.494 61 G N 0.859 108.903 108.800 -1.260 0.000 2.153 61 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.252 61 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.252 61 G C 1.136 175.946 174.900 -0.149 0.000 0.994 61 G CA 1.090 45.806 45.100 -0.640 0.000 0.698 61 G HN 0.905 nan 8.290 nan 0.000 0.521 62 S N -1.905 113.732 115.700 -0.105 0.000 2.489 62 S HA 0.390 4.860 4.470 -0.000 0.000 0.228 62 S C 0.873 175.527 174.600 0.089 0.000 0.995 62 S CA 0.926 59.131 58.200 0.009 0.000 0.934 62 S CB 0.554 63.761 63.200 0.012 0.000 0.771 62 S HN 0.904 nan 8.310 nan 0.000 0.522 63 V N 2.466 122.480 119.914 0.167 0.000 2.513 63 V HA 0.419 4.539 4.120 -0.000 0.000 0.299 63 V C -0.610 175.706 176.094 0.370 0.000 1.035 63 V CA -1.015 61.446 62.300 0.269 0.000 0.889 63 V CB 1.638 33.691 31.823 0.384 0.000 0.988 63 V HN 0.231 nan 8.190 nan 0.000 0.440 64 D N 2.392 122.932 120.400 0.233 0.000 2.317 64 D HA 0.234 4.874 4.640 -0.000 0.000 0.252 64 D C 0.103 176.514 176.300 0.185 0.000 1.174 64 D CA 0.032 54.172 54.000 0.232 0.000 0.866 64 D CB 0.879 41.745 40.800 0.110 0.000 1.127 64 D HN 0.358 nan 8.370 nan 0.000 0.467 65 F N 2.698 122.757 119.950 0.180 0.000 2.727 65 F HA 0.211 4.738 4.527 -0.000 0.000 0.302 65 F C 0.780 176.718 175.800 0.230 0.000 1.097 65 F CA -0.480 57.662 58.000 0.237 0.000 1.330 65 F CB -0.049 39.173 39.000 0.371 0.000 1.084 65 F HN 0.323 nan 8.300 nan 0.000 0.578 66 F N 3.684 123.707 119.950 0.121 0.000 2.652 66 F HA 0.332 4.859 4.527 -0.000 0.000 0.352 66 F C 0.356 176.218 175.800 0.102 0.000 1.259 66 F CA -0.508 57.501 58.000 0.014 0.000 1.249 66 F CB -0.614 38.172 39.000 -0.357 0.000 1.628 66 F HN -0.239 nan 8.300 nan 0.000 0.654 67 R N 1.501 121.933 120.500 -0.113 0.000 2.912 67 R HA 0.470 4.810 4.340 -0.000 0.000 0.262 67 R C 0.018 176.135 176.300 -0.304 0.000 1.057 67 R CA -0.654 55.300 56.100 -0.242 0.000 0.981 67 R CB 1.311 31.162 30.300 -0.748 0.000 1.201 67 R HN 0.472 nan 8.270 nan 0.000 0.484 68 S N -0.272 115.180 115.700 -0.414 0.000 2.661 68 S HA 0.103 4.572 4.470 -0.000 0.000 0.265 68 S C 1.085 175.634 174.600 -0.085 0.000 1.225 68 S CA -0.824 57.031 58.200 -0.576 0.000 0.986 68 S CB 0.753 63.750 63.200 -0.339 0.000 1.008 68 S HN 0.776 nan 8.310 nan 0.000 0.565 69 W N 1.424 122.617 121.300 -0.178 0.000 2.335 69 W HA -0.221 4.439 4.660 -0.000 0.000 0.311 69 W C 2.320 178.897 176.519 0.098 0.000 1.213 69 W CA 2.487 59.852 57.345 0.032 0.000 1.274 69 W CB -0.931 28.552 29.460 0.038 0.000 1.148 69 W HN 0.923 nan 8.180 nan 0.000 0.498 70 S N -0.009 115.788 115.700 0.161 0.000 2.368 70 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 70 S C 1.936 176.541 174.600 0.008 0.000 1.029 70 S CA 1.500 59.753 58.200 0.088 0.000 0.988 70 S CB -0.806 62.463 63.200 0.116 0.000 0.838 70 S HN 0.140 nan 8.310 nan 0.000 0.462 71 S N 0.960 116.651 115.700 -0.015 0.000 2.356 71 S HA -0.033 4.437 4.470 -0.000 0.000 0.223 71 S C 1.624 176.262 174.600 0.063 0.000 1.032 71 S CA 1.435 59.615 58.200 -0.033 0.000 1.005 71 S CB -0.648 62.403 63.200 -0.248 0.000 0.867 71 S HN 0.620 nan 8.310 nan 0.000 0.449 72 Y N 1.558 121.864 120.300 0.010 0.000 2.352 72 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 72 Y C 2.550 178.342 175.900 -0.179 0.000 1.136 72 Y CA 1.191 59.266 58.100 -0.043 0.000 1.227 72 Y CB -0.181 38.130 38.460 -0.249 0.000 0.991 72 Y HN 0.145 nan 8.280 nan 0.000 0.545 73 R N 0.024 120.413 120.500 -0.185 0.000 2.090 73 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 73 R C 1.975 178.192 176.300 -0.139 0.000 1.110 73 R CA 1.342 57.262 56.100 -0.300 0.000 0.973 73 R CB -0.275 29.897 30.300 -0.213 0.000 0.869 73 R HN 0.218 nan 8.270 nan 0.000 0.440 74 A N 0.038 122.837 122.820 -0.035 0.000 2.169 74 A HA 0.364 4.684 4.320 -0.000 0.000 0.210 74 A C 0.697 178.278 177.584 -0.005 0.000 1.168 74 A CA 0.587 52.617 52.037 -0.011 0.000 0.813 74 A CB 0.146 19.155 19.000 0.016 0.000 0.861 74 A HN 0.629 nan 8.150 nan 0.000 0.481 75 G N -1.219 107.608 108.800 0.045 0.000 2.699 75 G HA2 0.319 4.279 3.960 -0.000 0.000 0.686 75 G HA3 0.319 4.279 3.960 -0.000 0.000 0.686 75 G C -0.551 174.369 174.900 0.034 0.000 1.301 75 G CA -0.323 44.773 45.100 -0.006 0.000 0.816 75 G HN 1.815 nan 8.290 nan 0.000 0.595 76 F N -1.630 118.297 119.950 -0.038 0.000 2.770 76 F HA 0.901 5.428 4.527 -0.000 0.000 0.313 76 F C 0.558 176.327 175.800 -0.051 0.000 1.154 76 F CA 0.078 58.015 58.000 -0.105 0.000 0.923 76 F CB 0.988 39.849 39.000 -0.232 0.000 1.301 76 F HN 2.521 nan 8.300 nan 0.000 0.449 77 G N 1.548 110.467 108.800 0.199 0.000 2.352 77 G HA2 0.132 4.092 3.960 -0.000 0.000 0.324 77 G HA3 0.132 4.092 3.960 -0.000 0.000 0.324 77 G C -2.287 172.680 174.900 0.112 0.000 1.249 77 G CA -0.759 44.452 45.100 0.185 0.000 1.053 77 G HN 1.120 nan 8.290 nan 0.000 0.492 78 N N 0.179 118.971 118.700 0.154 0.000 2.354 78 N HA 0.434 5.174 4.740 -0.000 0.000 0.287 78 N C 0.974 176.524 175.510 0.067 0.000 1.016 78 N CA -0.658 52.425 53.050 0.056 0.000 0.871 78 N CB 2.255 40.781 38.487 0.065 0.000 1.299 78 N HN 0.631 nan 8.380 nan 0.000 0.482 79 Q N 1.054 120.713 119.800 -0.235 0.000 2.197 79 Q HA -0.257 4.083 4.340 -0.000 0.000 0.207 79 Q C 1.086 177.148 176.000 0.104 0.000 0.984 79 Q CA 1.533 57.054 55.803 -0.471 0.000 0.869 79 Q CB -0.076 27.870 28.738 -1.320 0.000 0.906 79 Q HN 0.726 nan 8.270 nan 0.000 0.426 80 E N -0.173 120.058 120.200 0.051 0.000 2.347 80 E HA -0.101 4.249 4.350 -0.000 0.000 0.196 80 E C 1.447 178.142 176.600 0.159 0.000 1.008 80 E CA 1.282 57.758 56.400 0.126 0.000 0.852 80 E CB 0.162 29.895 29.700 0.055 0.000 0.783 80 E HN 0.282 nan 8.360 nan 0.000 0.505 81 S N -0.506 115.313 115.700 0.197 0.000 4.640 81 S HA 0.173 4.643 4.470 -0.000 0.000 0.157 81 S C 0.009 174.714 174.600 0.174 0.000 0.963 81 S CA -0.690 57.599 58.200 0.148 0.000 1.235 81 S CB 0.342 63.595 63.200 0.087 0.000 1.848 81 S HN 0.093 nan 8.310 nan 0.000 0.751 82 E N 0.725 121.056 120.200 0.218 0.000 2.238 82 E HA 0.713 5.063 4.350 -0.000 0.000 0.267 82 E C -1.600 175.224 176.600 0.374 0.000 0.887 82 E CA -0.832 55.688 56.400 0.199 0.000 0.769 82 E CB 2.327 32.178 29.700 0.252 0.000 1.187 82 E HN 0.557 nan 8.360 nan 0.000 0.416 83 F N -1.053 119.082 119.950 0.308 0.000 2.741 83 F HA 0.533 5.060 4.527 -0.000 0.000 0.311 83 F C -1.966 173.905 175.800 0.119 0.000 1.149 83 F CA -1.185 56.870 58.000 0.092 0.000 0.930 83 F CB 1.203 40.245 39.000 0.071 0.000 1.312 83 F HN 0.516 nan 8.300 nan 0.000 0.450 84 W N 4.901 125.983 121.300 -0.364 0.000 2.619 84 W HA 0.411 5.071 4.660 -0.000 0.000 0.327 84 W C -0.312 176.135 176.519 -0.121 0.000 1.027 84 W CA -0.958 56.227 57.345 -0.266 0.000 1.233 84 W CB 2.171 31.189 29.460 -0.737 0.000 1.370 84 W HN 0.863 nan 8.180 nan 0.000 0.453 85 L N 5.349 126.437 121.223 -0.225 0.000 2.127 85 L HA 0.152 4.492 4.340 -0.000 0.000 0.211 85 L C 0.843 177.549 176.870 -0.273 0.000 1.089 85 L CA 2.624 57.359 54.840 -0.174 0.000 0.757 85 L CB -0.676 41.308 42.059 -0.125 0.000 0.899 85 L HN 0.683 nan 8.230 nan 0.000 0.434 86 G N -1.748 106.765 108.800 -0.479 0.000 2.931 86 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.675 86 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.675 86 G C 0.024 174.746 174.900 -0.298 0.000 1.339 86 G CA -0.142 44.845 45.100 -0.189 0.000 0.866 86 G HN 0.075 nan 8.290 nan 0.000 0.616 87 N N 0.365 118.894 118.700 -0.284 0.000 2.149 87 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 87 N C 1.990 177.031 175.510 -0.781 0.000 1.019 87 N CA 1.639 54.261 53.050 -0.714 0.000 0.857 87 N CB -0.029 37.607 38.487 -1.419 0.000 0.997 87 N HN 0.765 nan 8.380 nan 0.000 0.426 88 E N 1.157 121.015 120.200 -0.570 0.000 2.106 88 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 88 E C 1.371 177.937 176.600 -0.057 0.000 0.984 88 E CA 1.037 57.362 56.400 -0.126 0.000 0.806 88 E CB -0.210 29.516 29.700 0.044 0.000 0.750 88 E HN 0.244 nan 8.360 nan 0.000 0.458 89 N N 0.224 118.838 118.700 -0.144 0.000 2.120 89 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 89 N C 1.909 177.288 175.510 -0.219 0.000 1.024 89 N CA 1.190 54.148 53.050 -0.153 0.000 0.852 89 N CB -0.313 38.076 38.487 -0.163 0.000 1.003 89 N HN 0.254 nan 8.380 nan 0.000 0.424 90 L N 0.337 121.390 121.223 -0.283 0.000 2.056 90 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 90 L C 2.527 179.266 176.870 -0.218 0.000 1.078 90 L CA 1.052 55.692 54.840 -0.333 0.000 0.749 90 L CB -0.590 41.246 42.059 -0.371 0.000 0.901 90 L HN 0.387 nan 8.230 nan 0.000 0.433 91 H N 0.345 119.307 119.070 -0.181 0.000 2.321 91 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 91 H C 2.112 177.395 175.328 -0.075 0.000 1.087 91 H CA 1.920 57.931 56.048 -0.062 0.000 1.319 91 H CB 0.207 30.054 29.762 0.142 0.000 1.379 91 H HN 0.436 nan 8.280 nan 0.000 0.501 92 Q N 0.300 119.942 119.800 -0.264 0.000 2.050 92 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 92 Q C 2.861 178.722 176.000 -0.232 0.000 0.980 92 Q CA 1.390 57.026 55.803 -0.279 0.000 0.840 92 Q CB 0.093 28.761 28.738 -0.116 0.000 0.898 92 Q HN 0.452 nan 8.270 nan 0.000 0.424 93 L N 0.315 121.381 121.223 -0.261 0.000 2.046 93 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 93 L C 2.431 179.073 176.870 -0.381 0.000 1.077 93 L CA 1.575 56.218 54.840 -0.329 0.000 0.747 93 L CB -0.533 41.177 42.059 -0.581 0.000 0.896 93 L HN 0.378 nan 8.230 nan 0.000 0.432 94 T N -3.356 110.932 114.554 -0.443 0.000 3.169 94 T HA 0.095 4.445 4.350 -0.000 0.000 0.250 94 T C 1.632 176.282 174.700 -0.084 0.000 1.111 94 T CA -0.023 61.874 62.100 -0.339 0.000 1.010 94 T CB -0.145 68.519 68.868 -0.341 0.000 0.984 94 T HN 0.147 nan 8.240 nan 0.000 0.537 95 L N 0.593 121.741 121.223 -0.124 0.000 2.012 95 L HA 0.078 4.418 4.340 -0.000 0.000 0.210 95 L C 1.981 178.864 176.870 0.021 0.000 1.073 95 L CA 1.794 56.577 54.840 -0.096 0.000 0.748 95 L CB -0.609 41.355 42.059 -0.159 0.000 0.891 95 L HN 0.631 nan 8.230 nan 0.000 0.431 96 Q N -0.596 119.261 119.800 0.094 0.000 2.399 96 Q HA 0.572 4.912 4.340 -0.000 0.000 0.276 96 Q C 0.098 176.237 176.000 0.232 0.000 1.098 96 Q CA -0.282 55.593 55.803 0.119 0.000 0.827 96 Q CB 1.515 30.297 28.738 0.072 0.000 1.386 96 Q HN 0.445 nan 8.270 nan 0.000 0.443 97 G N 0.914 109.778 108.800 0.105 0.000 2.746 97 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.685 97 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.685 97 G C -0.992 173.916 174.900 0.014 0.000 1.350 97 G CA -0.332 44.754 45.100 -0.022 0.000 0.837 97 G HN 1.025 nan 8.290 nan 0.000 0.564 98 N N -0.127 118.477 118.700 -0.160 0.000 2.417 98 N HA 0.586 5.326 4.740 -0.000 0.000 0.274 98 N C -1.178 174.258 175.510 -0.124 0.000 0.987 98 N CA -0.318 52.715 53.050 -0.027 0.000 0.912 98 N CB 1.032 39.506 38.487 -0.021 0.000 1.177 98 N HN 0.507 nan 8.380 nan 0.000 0.490 99 W N 1.079 122.414 121.300 0.058 0.000 2.411 99 W HA 0.340 5.000 4.660 -0.000 0.000 0.317 99 W C 0.718 177.329 176.519 0.154 0.000 1.030 99 W CA -0.747 56.648 57.345 0.084 0.000 1.239 99 W CB 0.783 30.309 29.460 0.110 0.000 1.304 99 W HN 0.349 nan 8.180 nan 0.000 0.437 100 E N 3.001 123.390 120.200 0.316 0.000 2.354 100 E HA 0.310 4.660 4.350 -0.000 0.000 0.269 100 E C -1.121 175.767 176.600 0.480 0.000 1.036 100 E CA -0.727 55.886 56.400 0.356 0.000 0.876 100 E CB 1.017 30.887 29.700 0.284 0.000 1.009 100 E HN 0.521 nan 8.360 nan 0.000 0.416 101 L N 4.722 126.220 121.223 0.460 0.000 2.289 101 L HA 0.397 4.737 4.340 -0.000 0.000 0.285 101 L C -0.672 176.391 176.870 0.322 0.000 1.049 101 L CA -0.218 54.852 54.840 0.383 0.000 0.804 101 L CB 1.112 43.359 42.059 0.314 0.000 1.195 101 L HN 0.526 nan 8.230 nan 0.000 0.428 102 R N 4.366 124.926 120.500 0.099 0.000 2.393 102 R HA 0.681 5.021 4.340 -0.000 0.000 0.315 102 R C -1.783 174.309 176.300 -0.347 0.000 0.952 102 R CA -0.657 55.243 56.100 -0.334 0.000 0.842 102 R CB 1.509 31.338 30.300 -0.785 0.000 1.163 102 R HN 0.584 nan 8.270 nan 0.000 0.450 103 V N 4.097 123.799 119.914 -0.354 0.000 2.427 103 V HA 0.338 4.457 4.120 -0.000 0.000 0.286 103 V C -0.222 175.569 176.094 -0.505 0.000 1.034 103 V CA -0.528 61.538 62.300 -0.391 0.000 0.893 103 V CB 1.623 33.219 31.823 -0.378 0.000 0.982 103 V HN 0.814 nan 8.190 nan 0.000 0.452 104 E N 4.745 124.663 120.200 -0.470 0.000 2.210 104 E HA 0.712 5.062 4.350 -0.000 0.000 0.266 104 E C -1.471 174.860 176.600 -0.449 0.000 0.883 104 E CA -0.614 55.531 56.400 -0.425 0.000 0.761 104 E CB 2.425 31.915 29.700 -0.351 0.000 1.156 104 E HN 0.487 nan 8.360 nan 0.000 0.412 105 L N 1.940 122.886 121.223 -0.463 0.000 2.401 105 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 105 L C -0.536 176.186 176.870 -0.247 0.000 0.991 105 L CA -0.701 53.811 54.840 -0.547 0.000 0.818 105 L CB 2.271 43.670 42.059 -1.100 0.000 1.321 105 L HN 0.517 nan 8.230 nan 0.000 0.413 106 E N 1.735 121.881 120.200 -0.090 0.000 2.263 106 E HA 0.268 4.618 4.350 -0.000 0.000 0.268 106 E C -1.625 174.990 176.600 0.025 0.000 0.884 106 E CA -0.686 55.710 56.400 -0.007 0.000 0.766 106 E CB 1.923 31.580 29.700 -0.072 0.000 1.196 106 E HN 0.689 nan 8.360 nan 0.000 0.416 107 D N 2.223 122.622 120.400 -0.002 0.000 2.447 107 D HA 0.032 4.672 4.640 -0.000 0.000 0.265 107 D C 0.587 176.724 176.300 -0.273 0.000 1.250 107 D CA -0.293 53.573 54.000 -0.224 0.000 1.046 107 D CB 0.188 40.910 40.800 -0.131 0.000 1.095 107 D HN 0.431 nan 8.370 nan 0.000 0.555 108 F N -1.011 118.924 119.950 -0.025 0.000 2.771 108 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 108 F C 1.547 177.344 175.800 -0.005 0.000 1.177 108 F CA 0.133 58.126 58.000 -0.013 0.000 1.450 108 F CB -0.498 38.484 39.000 -0.031 0.000 1.114 108 F HN 0.224 nan 8.300 nan 0.000 0.587 109 N N -0.427 118.334 118.700 0.102 0.000 2.205 109 N HA 0.134 4.874 4.740 -0.000 0.000 0.201 109 N C 1.760 177.293 175.510 0.037 0.000 1.128 109 N CA 0.924 54.014 53.050 0.067 0.000 0.867 109 N CB 0.855 39.372 38.487 0.050 0.000 0.996 109 N HN 0.316 nan 8.380 nan 0.000 0.503 110 G N 0.151 108.962 108.800 0.018 0.000 2.176 110 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 110 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 110 G C 0.269 175.170 174.900 0.001 0.000 0.979 110 G CA 0.310 45.413 45.100 0.006 0.000 0.641 110 G HN 0.684 nan 8.290 nan 0.000 0.530 111 N N 0.578 119.283 118.700 0.008 0.000 2.452 111 N HA 0.577 5.317 4.740 -0.000 0.000 0.266 111 N C 0.409 175.923 175.510 0.008 0.000 1.175 111 N CA 0.598 53.655 53.050 0.012 0.000 0.945 111 N CB 0.114 38.614 38.487 0.023 0.000 1.063 111 N HN 0.681 nan 8.380 nan 0.000 0.472 112 R N 0.968 121.464 120.500 -0.008 0.000 2.346 112 R HA 0.580 4.920 4.340 -0.000 0.000 0.311 112 R C -0.002 176.277 176.300 -0.035 0.000 0.983 112 R CA -0.559 55.519 56.100 -0.036 0.000 0.880 112 R CB 1.322 31.590 30.300 -0.054 0.000 1.100 112 R HN 0.804 nan 8.270 nan 0.000 0.453 113 T N -2.182 112.331 114.554 -0.069 0.000 2.916 113 T HA 0.850 5.200 4.350 -0.000 0.000 0.292 113 T C -0.336 174.254 174.700 -0.182 0.000 1.064 113 T CA -0.754 61.302 62.100 -0.073 0.000 1.011 113 T CB 1.594 70.454 68.868 -0.013 0.000 1.152 113 T HN 0.419 nan 8.240 nan 0.000 0.510 114 F N -1.358 118.506 119.950 -0.144 0.000 2.664 114 F HA 0.971 5.498 4.527 -0.000 0.000 0.317 114 F C -0.785 174.928 175.800 -0.146 0.000 1.108 114 F CA -1.563 56.302 58.000 -0.225 0.000 0.957 114 F CB 0.957 39.869 39.000 -0.147 0.000 1.365 114 F HN 1.395 nan 8.300 nan 0.000 0.475 115 A N 1.066 123.724 122.820 -0.270 0.000 2.513 115 A HA 0.709 5.029 4.320 -0.000 0.000 0.296 115 A C -1.727 175.697 177.584 -0.267 0.000 1.052 115 A CA -0.416 51.619 52.037 -0.003 0.000 0.714 115 A CB 0.814 20.022 19.000 0.347 0.000 1.279 115 A HN 1.464 nan 8.150 nan 0.000 0.397 116 H N 0.249 119.173 119.070 -0.242 0.000 2.529 116 H HA 0.628 5.184 4.556 -0.000 0.000 0.348 116 H C -1.583 173.518 175.328 -0.379 0.000 1.079 116 H CA -0.064 55.879 56.048 -0.176 0.000 1.198 116 H CB 1.436 31.098 29.762 -0.167 0.000 1.521 116 H HN 0.632 nan 8.280 nan 0.000 0.514 117 Y N 0.305 120.740 120.300 0.225 0.000 2.409 117 Y HA 0.418 4.968 4.550 -0.000 0.000 0.343 117 Y C 1.079 177.106 175.900 0.211 0.000 0.973 117 Y CA -0.880 57.357 58.100 0.228 0.000 1.064 117 Y CB 1.965 40.598 38.460 0.288 0.000 1.207 117 Y HN 0.806 nan 8.280 nan 0.000 0.452 118 A N 1.531 124.526 122.820 0.291 0.000 1.908 118 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 118 A C 0.980 178.701 177.584 0.228 0.000 1.181 118 A CA 2.102 54.262 52.037 0.204 0.000 0.627 118 A CB -0.631 18.452 19.000 0.139 0.000 0.818 118 A HN 0.731 nan 8.150 nan 0.000 0.445 119 T N -5.303 109.407 114.554 0.260 0.000 2.896 119 T HA 0.602 4.952 4.350 -0.000 0.000 0.297 119 T C -1.035 173.856 174.700 0.317 0.000 1.108 119 T CA -0.623 61.636 62.100 0.266 0.000 1.004 119 T CB 1.683 70.659 68.868 0.179 0.000 1.159 119 T HN 0.582 nan 8.240 nan 0.000 0.499 120 F N 0.892 120.923 119.950 0.135 0.000 2.573 120 F HA 0.767 5.294 4.527 -0.000 0.000 0.316 120 F C -0.673 175.110 175.800 -0.029 0.000 1.148 120 F CA -0.738 57.276 58.000 0.024 0.000 0.940 120 F CB 1.692 40.714 39.000 0.037 0.000 1.214 120 F HN 0.933 nan 8.300 nan 0.000 0.448 121 R N 6.745 126.875 120.500 -0.616 0.000 2.626 121 R HA 0.659 4.999 4.340 -0.000 0.000 0.274 121 R C -2.199 173.724 176.300 -0.629 0.000 1.031 121 R CA -0.729 55.096 56.100 -0.458 0.000 0.898 121 R CB 1.876 32.072 30.300 -0.173 0.000 1.222 121 R HN 0.822 nan 8.270 nan 0.000 0.455 122 L N 4.685 125.689 121.223 -0.366 0.000 2.322 122 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 122 L C -0.318 176.620 176.870 0.114 0.000 1.014 122 L CA -1.128 53.635 54.840 -0.128 0.000 0.815 122 L CB 1.544 43.616 42.059 0.021 0.000 1.247 122 L HN 0.490 nan 8.230 nan 0.000 0.421 123 L N 1.589 122.854 121.223 0.070 0.000 2.475 123 L HA 0.378 4.718 4.340 -0.000 0.000 0.250 123 L C 1.097 177.859 176.870 -0.181 0.000 1.224 123 L CA 0.528 55.391 54.840 0.038 0.000 0.821 123 L CB 0.418 42.457 42.059 -0.033 0.000 1.141 123 L HN 0.631 nan 8.230 nan 0.000 0.494 124 G N -0.799 107.679 108.800 -0.536 0.000 2.653 124 G HA2 0.121 4.081 3.960 -0.000 0.000 0.265 124 G HA3 0.121 4.081 3.960 -0.000 0.000 0.265 124 G C 0.626 175.005 174.900 -0.870 0.000 1.237 124 G CA -0.195 44.281 45.100 -1.040 0.000 0.946 124 G HN 0.765 nan 8.290 nan 0.000 0.522 125 E N -1.095 118.522 120.200 -0.972 0.000 2.110 125 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 125 E C 2.466 178.811 176.600 -0.426 0.000 0.988 125 E CA 1.057 56.915 56.400 -0.903 0.000 0.804 125 E CB -0.071 29.387 29.700 -0.404 0.000 0.745 125 E HN 0.231 nan 8.360 nan 0.000 0.458 126 V N 1.503 121.203 119.914 -0.357 0.000 2.380 126 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 126 V C 0.935 176.705 176.094 -0.539 0.000 1.063 126 V CA 2.284 64.383 62.300 -0.334 0.000 1.055 126 V CB -0.199 31.490 31.823 -0.223 0.000 0.657 126 V HN 0.286 nan 8.190 nan 0.000 0.455 127 D N -1.079 119.037 120.400 -0.473 0.000 2.370 127 D HA 0.114 4.754 4.640 -0.000 0.000 0.230 127 D C 0.308 176.395 176.300 -0.356 0.000 1.143 127 D CA 0.068 53.795 54.000 -0.454 0.000 0.834 127 D CB -0.218 40.444 40.800 -0.230 0.000 0.944 127 D HN 0.627 nan 8.370 nan 0.000 0.504 128 H N -0.472 118.498 119.070 -0.167 0.000 2.862 128 H HA -0.227 4.329 4.556 -0.000 0.000 0.290 128 H C -0.187 175.316 175.328 0.292 0.000 1.211 128 H CA 0.506 56.582 56.048 0.046 0.000 1.140 128 H CB -2.748 26.862 29.762 -0.254 0.000 1.341 128 H HN 0.288 nan 8.280 nan 0.000 0.392 129 Y N -2.033 118.395 120.300 0.214 0.000 3.491 129 Y HA -0.303 4.247 4.550 -0.000 0.000 0.215 129 Y C 1.393 177.466 175.900 0.288 0.000 1.219 129 Y CA 1.304 59.481 58.100 0.128 0.000 1.485 129 Y CB -1.949 36.500 38.460 -0.019 0.000 1.450 129 Y HN 0.646 nan 8.280 nan 0.000 0.603 130 Q N 0.750 120.727 119.800 0.296 0.000 2.304 130 Q HA 0.174 4.514 4.340 -0.000 0.000 0.301 130 Q C 0.068 176.107 176.000 0.065 0.000 1.063 130 Q CA -0.365 55.588 55.803 0.249 0.000 0.947 130 Q CB 0.451 29.252 28.738 0.105 0.000 1.201 130 Q HN 0.427 nan 8.270 nan 0.000 0.389 131 L N 4.088 125.202 121.223 -0.181 0.000 2.360 131 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 131 L C -0.963 175.665 176.870 -0.403 0.000 1.121 131 L CA 0.501 54.950 54.840 -0.652 0.000 0.845 131 L CB 0.854 42.111 42.059 -1.335 0.000 1.143 131 L HN 0.641 nan 8.230 nan 0.000 0.452 132 A N 6.302 128.874 122.820 -0.414 0.000 2.399 132 A HA 0.566 4.886 4.320 -0.000 0.000 0.327 132 A C -1.042 176.385 177.584 -0.262 0.000 1.367 132 A CA -0.508 51.375 52.037 -0.256 0.000 0.842 132 A CB 0.232 19.132 19.000 -0.166 0.000 1.142 132 A HN 0.664 nan 8.150 nan 0.000 0.495 133 L N 2.855 123.964 121.223 -0.190 0.000 2.309 133 L HA 0.724 5.064 4.340 -0.000 0.000 0.282 133 L C 0.883 177.783 176.870 0.049 0.000 1.036 133 L CA 0.267 55.053 54.840 -0.090 0.000 0.806 133 L CB 1.421 43.393 42.059 -0.146 0.000 1.220 133 L HN 0.656 nan 8.230 nan 0.000 0.429 134 G N 3.283 112.171 108.800 0.146 0.000 2.611 134 G HA2 0.229 4.189 3.960 -0.000 0.000 0.273 134 G HA3 0.229 4.189 3.960 -0.000 0.000 0.273 134 G C -0.583 174.497 174.900 0.302 0.000 1.305 134 G CA -0.708 44.509 45.100 0.195 0.000 1.010 134 G HN 0.663 nan 8.290 nan 0.000 0.509 135 K N -0.765 119.788 120.400 0.255 0.000 2.237 135 K HA 0.193 4.513 4.320 -0.000 0.000 0.270 135 K C -0.415 176.376 176.600 0.318 0.000 1.015 135 K CA -0.368 56.089 56.287 0.284 0.000 0.949 135 K CB 1.045 33.654 32.500 0.183 0.000 0.976 135 K HN 0.311 nan 8.250 nan 0.000 0.472 136 F N 2.432 122.465 119.950 0.139 0.000 2.578 136 F HA -0.104 4.423 4.527 -0.000 0.000 0.381 136 F C 1.341 177.109 175.800 -0.053 0.000 1.069 136 F CA 0.466 58.381 58.000 -0.142 0.000 1.231 136 F CB 0.560 39.501 39.000 -0.099 0.000 1.086 136 F HN 0.684 nan 8.300 nan 0.000 0.564 137 S N 3.409 118.755 115.700 -0.591 0.000 2.438 137 S HA 0.221 4.691 4.470 -0.000 0.000 0.220 137 S C -0.179 174.066 174.600 -0.591 0.000 1.045 137 S CA 0.399 58.358 58.200 -0.403 0.000 0.940 137 S CB -0.315 62.752 63.200 -0.223 0.000 0.863 137 S HN 0.733 nan 8.310 nan 0.000 0.539 138 E N -1.040 118.646 120.200 -0.857 0.000 2.412 138 E HA 0.676 5.026 4.350 -0.000 0.000 0.279 138 E C -0.740 175.573 176.600 -0.478 0.000 0.984 138 E CA -1.236 54.818 56.400 -0.576 0.000 0.788 138 E CB 1.386 30.940 29.700 -0.244 0.000 1.277 138 E HN 0.598 nan 8.360 nan 0.000 0.455 139 G N 0.471 109.288 108.800 0.029 0.000 2.050 139 G HA2 0.218 4.178 3.960 -0.000 0.000 0.274 139 G HA3 0.218 4.178 3.960 -0.000 0.000 0.274 139 G C 0.242 175.327 174.900 0.309 0.000 1.733 139 G CA -0.162 45.085 45.100 0.245 0.000 0.905 139 G HN 0.649 nan 8.290 nan 0.000 0.728 140 T N -0.794 113.865 114.554 0.175 0.000 2.897 140 T HA 0.043 4.393 4.350 -0.000 0.000 0.271 140 T C 2.328 177.130 174.700 0.169 0.000 1.084 140 T CA 2.158 64.346 62.100 0.146 0.000 1.123 140 T CB 0.116 69.036 68.868 0.086 0.000 0.865 140 T HN 1.409 nan 8.240 nan 0.000 0.496 141 A N 1.197 124.122 122.820 0.175 0.000 2.123 141 A HA 0.575 4.895 4.320 -0.000 0.000 0.214 141 A C 1.587 179.442 177.584 0.453 0.000 1.152 141 A CA 0.613 52.779 52.037 0.216 0.000 0.728 141 A CB -1.020 17.911 19.000 -0.116 0.000 0.814 141 A HN 1.354 nan 8.150 nan 0.000 0.464 142 G N -0.565 108.489 108.800 0.424 0.000 2.782 142 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.228 142 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.228 142 G C -0.755 174.277 174.900 0.221 0.000 1.372 142 G CA -0.002 45.236 45.100 0.231 0.000 0.862 142 G HN 0.556 nan 8.290 nan 0.000 0.547 143 D N -0.413 119.795 120.400 -0.319 0.000 2.373 143 D HA 0.646 5.286 4.640 -0.000 0.000 0.227 143 D C 0.721 176.907 176.300 -0.190 0.000 1.091 143 D CA 0.130 53.969 54.000 -0.268 0.000 0.840 143 D CB 0.863 41.272 40.800 -0.651 0.000 1.060 143 D HN 0.373 nan 8.370 nan 0.000 0.502 144 S N 3.063 118.529 115.700 -0.390 0.000 2.937 144 S HA 0.105 4.575 4.470 -0.000 0.000 0.252 144 S C 0.773 175.178 174.600 -0.325 0.000 1.022 144 S CA -0.369 57.447 58.200 -0.641 0.000 1.079 144 S CB 0.481 62.889 63.200 -1.319 0.000 1.035 144 S HN 0.439 nan 8.310 nan 0.000 0.594 145 L N 0.586 121.793 121.223 -0.026 0.000 2.717 145 L HA 0.433 4.773 4.340 -0.000 0.000 0.239 145 L C 1.849 178.777 176.870 0.097 0.000 1.086 145 L CA 0.880 55.802 54.840 0.136 0.000 0.897 145 L CB -0.305 41.771 42.059 0.028 0.000 1.214 145 L HN 0.102 nan 8.230 nan 0.000 0.508 146 S N 0.127 115.899 115.700 0.120 0.000 2.374 146 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 146 S C 1.839 176.457 174.600 0.031 0.000 1.037 146 S CA 1.882 60.142 58.200 0.100 0.000 1.024 146 S CB -0.509 62.778 63.200 0.145 0.000 0.861 146 S HN 0.469 nan 8.310 nan 0.000 0.456 147 L N 1.287 122.502 121.223 -0.013 0.000 2.129 147 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 147 L C 1.624 178.396 176.870 -0.162 0.000 1.087 147 L CA 1.985 56.754 54.840 -0.119 0.000 0.757 147 L CB -0.551 41.374 42.059 -0.223 0.000 0.896 147 L HN 0.329 nan 8.230 nan 0.000 0.434 148 H N -1.812 117.289 119.070 0.052 0.000 2.551 148 H HA 0.222 4.777 4.556 -0.000 0.000 0.266 148 H C 1.127 176.408 175.328 -0.079 0.000 0.964 148 H CA 0.427 56.505 56.048 0.050 0.000 1.180 148 H CB 0.062 29.887 29.762 0.105 0.000 1.408 148 H HN 0.294 nan 8.280 nan 0.000 0.563 149 S N -0.236 115.450 115.700 -0.024 0.000 2.558 149 S HA 0.239 4.709 4.470 -0.000 0.000 0.288 149 S C 1.498 176.068 174.600 -0.050 0.000 1.318 149 S CA 0.810 58.949 58.200 -0.101 0.000 1.056 149 S CB -0.030 63.130 63.200 -0.067 0.000 0.853 149 S HN 0.806 nan 8.310 nan 0.000 0.505 150 G N 4.219 112.978 108.800 -0.070 0.000 2.199 150 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 150 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 150 G C 0.061 174.987 174.900 0.043 0.000 0.982 150 G CA 0.224 45.316 45.100 -0.014 0.000 0.632 150 G HN 0.762 nan 8.290 nan 0.000 0.529 151 R N 1.318 121.867 120.500 0.081 0.000 2.474 151 R HA 0.503 4.843 4.340 -0.000 0.000 0.295 151 R C -2.360 174.134 176.300 0.322 0.000 0.980 151 R CA -1.868 54.348 56.100 0.192 0.000 0.934 151 R CB 1.657 32.104 30.300 0.245 0.000 1.101 151 R HN 0.133 nan 8.270 nan 0.000 0.469 152 P HA -0.060 nan 4.420 nan 0.000 0.272 152 P C -0.764 176.826 177.300 0.484 0.000 1.223 152 P CA -0.050 63.292 63.100 0.404 0.000 0.784 152 P CB 0.519 32.389 31.700 0.284 0.000 0.923 153 F N 1.820 121.964 119.950 0.324 0.000 2.429 153 F HA 0.355 4.882 4.527 -0.000 0.000 0.348 153 F C 0.709 176.687 175.800 0.297 0.000 1.109 153 F CA 0.761 58.747 58.000 -0.023 0.000 1.232 153 F CB 0.813 39.678 39.000 -0.225 0.000 1.157 153 F HN 0.291 nan 8.300 nan 0.000 0.564 154 T N 2.439 116.878 114.554 -0.190 0.000 2.893 154 T HA 0.715 5.065 4.350 -0.000 0.000 0.293 154 T C -0.483 174.153 174.700 -0.106 0.000 1.027 154 T CA -0.267 61.886 62.100 0.089 0.000 0.988 154 T CB 1.462 70.397 68.868 0.110 0.000 1.043 154 T HN 0.820 nan 8.240 nan 0.000 0.461 155 T N 0.725 115.312 114.554 0.055 0.000 2.888 155 T HA 0.407 4.757 4.350 -0.000 0.000 0.288 155 T C 1.144 175.793 174.700 -0.084 0.000 1.063 155 T CA -0.410 61.649 62.100 -0.067 0.000 1.010 155 T CB 0.831 69.679 68.868 -0.034 0.000 1.214 155 T HN 0.842 nan 8.240 nan 0.000 0.533 156 Y N 0.869 121.107 120.300 -0.103 0.000 2.298 156 Y HA -0.024 4.526 4.550 -0.000 0.000 0.287 156 Y C 1.213 177.072 175.900 -0.068 0.000 1.164 156 Y CA 1.572 59.612 58.100 -0.101 0.000 1.229 156 Y CB -0.997 37.299 38.460 -0.275 0.000 0.977 156 Y HN 0.670 nan 8.280 nan 0.000 0.538 157 D N 0.069 120.385 120.400 -0.140 0.000 2.440 157 D HA 0.400 5.040 4.640 -0.000 0.000 0.216 157 D C 0.058 176.280 176.300 -0.131 0.000 1.150 157 D CA 0.282 54.258 54.000 -0.040 0.000 0.832 157 D CB 0.040 40.807 40.800 -0.055 0.000 0.992 157 D HN 0.386 nan 8.370 nan 0.000 0.502 158 A N 0.900 123.610 122.820 -0.183 0.000 3.007 158 A HA 0.309 4.629 4.320 -0.000 0.000 0.314 158 A C -1.275 175.929 177.584 -0.634 0.000 1.153 158 A CA -0.779 51.005 52.037 -0.420 0.000 0.780 158 A CB 0.570 19.368 19.000 -0.337 0.000 1.258 158 A HN -0.006 nan 8.150 nan 0.000 0.460 159 D N 1.188 121.232 120.400 -0.594 0.000 2.339 159 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 159 D C 0.301 176.246 176.300 -0.591 0.000 1.183 159 D CA 0.257 54.002 54.000 -0.425 0.000 0.859 159 D CB 0.390 41.068 40.800 -0.203 0.000 1.067 159 D HN 0.547 nan 8.370 nan 0.000 0.484 160 H N 2.126 121.141 119.070 -0.092 0.000 3.052 160 H HA 0.141 4.697 4.556 -0.000 0.000 0.257 160 H C -0.108 175.221 175.328 0.002 0.000 1.193 160 H CA -0.377 55.601 56.048 -0.117 0.000 1.072 160 H CB 0.309 29.933 29.762 -0.230 0.000 1.685 160 H HN 0.488 nan 8.280 nan 0.000 0.630 161 D N 0.528 120.995 120.400 0.112 0.000 2.403 161 D HA 0.052 4.692 4.640 -0.000 0.000 0.278 161 D C 1.220 177.579 176.300 0.097 0.000 1.230 161 D CA -0.212 53.875 54.000 0.144 0.000 1.062 161 D CB 0.428 41.326 40.800 0.164 0.000 1.119 161 D HN -0.031 nan 8.370 nan 0.000 0.557 162 S N -2.433 113.322 115.700 0.092 0.000 2.663 162 S HA 0.247 4.717 4.470 -0.000 0.000 0.243 162 S C 0.307 174.929 174.600 0.037 0.000 1.009 162 S CA -0.641 57.596 58.200 0.061 0.000 0.988 162 S CB -0.414 62.825 63.200 0.064 0.000 0.896 162 S HN 0.446 nan 8.310 nan 0.000 0.502 163 S N 2.471 118.189 115.700 0.029 0.000 2.654 163 S HA 0.332 4.802 4.470 -0.000 0.000 0.283 163 S C 1.131 175.730 174.600 -0.001 0.000 1.180 163 S CA -0.601 57.602 58.200 0.006 0.000 1.021 163 S CB 0.565 63.758 63.200 -0.012 0.000 1.018 163 S HN 0.539 nan 8.310 nan 0.000 0.532 164 N N 1.624 120.320 118.700 -0.006 0.000 2.398 164 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 164 N C 0.291 175.794 175.510 -0.012 0.000 1.122 164 N CA 0.068 53.113 53.050 -0.008 0.000 0.866 164 N CB -0.087 38.397 38.487 -0.005 0.000 0.970 164 N HN 0.486 nan 8.380 nan 0.000 0.462 165 S N 0.030 115.719 115.700 -0.017 0.000 2.806 165 S HA 0.314 4.784 4.470 -0.000 0.000 0.315 165 S C -0.555 174.028 174.600 -0.029 0.000 1.127 165 S CA -0.953 57.235 58.200 -0.020 0.000 0.918 165 S CB 1.523 64.712 63.200 -0.020 0.000 1.240 165 S HN 0.108 nan 8.310 nan 0.000 0.552 166 N N 0.174 118.858 118.700 -0.027 0.000 2.500 166 N HA 0.239 4.979 4.740 -0.000 0.000 0.236 166 N C 0.708 176.178 175.510 -0.066 0.000 1.022 166 N CA -0.518 52.514 53.050 -0.031 0.000 0.935 166 N CB 0.236 38.721 38.487 -0.002 0.000 1.147 166 N HN 0.635 nan 8.380 nan 0.000 0.512 167 c N 2.607 121.122 118.600 -0.141 0.000 2.422 167 c HA -0.088 4.482 4.570 -0.000 0.000 0.279 167 c C 2.577 176.370 174.090 -0.494 0.000 1.305 167 c CA 1.158 57.267 56.329 -0.367 0.000 1.757 167 c CB -1.359 40.823 42.510 -0.547 0.000 1.962 167 c HN 0.860 nan 8.230 nan 0.000 0.499 168 A N 0.389 123.058 122.820 -0.251 0.000 1.883 168 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 168 A C 2.285 179.980 177.584 0.185 0.000 1.186 168 A CA 2.454 54.509 52.037 0.031 0.000 0.624 168 A CB -0.775 18.321 19.000 0.159 0.000 0.822 168 A HN 0.372 nan 8.150 nan 0.000 0.444 169 V N 0.564 120.584 119.914 0.178 0.000 2.270 169 V HA -0.230 3.889 4.120 -0.000 0.000 0.245 169 V C 2.461 178.598 176.094 0.072 0.000 1.043 169 V CA 1.711 64.137 62.300 0.210 0.000 1.014 169 V CB -0.734 31.188 31.823 0.166 0.000 0.645 169 V HN 0.507 nan 8.190 nan 0.000 0.447 170 I N 1.130 121.701 120.570 0.000 0.000 2.113 170 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 170 I C 2.341 178.478 176.117 0.033 0.000 1.064 170 I CA 2.391 63.686 61.300 -0.008 0.000 1.320 170 I CB -1.261 36.688 38.000 -0.084 0.000 1.028 170 I HN 0.437 nan 8.210 nan 0.000 0.406 171 V N -3.074 116.794 119.914 -0.077 0.000 3.647 171 V HA 0.198 4.318 4.120 -0.000 0.000 0.279 171 V C 0.981 177.147 176.094 0.120 0.000 1.314 171 V CA -0.116 62.201 62.300 0.029 0.000 1.125 171 V CB -1.109 30.642 31.823 -0.120 0.000 0.907 171 V HN 0.595 nan 8.190 nan 0.000 0.434 172 H N 0.432 119.467 119.070 -0.059 0.000 2.847 172 H HA -0.111 4.445 4.556 -0.000 0.000 0.336 172 H C 0.351 175.758 175.328 0.130 0.000 1.221 172 H CA 0.803 56.745 56.048 -0.177 0.000 1.162 172 H CB -1.011 28.530 29.762 -0.369 0.000 1.566 172 H HN 0.862 nan 8.280 nan 0.000 0.430 173 G N -0.449 108.529 108.800 0.297 0.000 2.650 173 G HA2 0.770 4.730 3.960 -0.000 0.000 0.310 173 G HA3 0.770 4.730 3.960 -0.000 0.000 0.310 173 G C -1.739 173.312 174.900 0.251 0.000 1.270 173 G CA -0.117 45.162 45.100 0.298 0.000 0.810 173 G HN 0.815 nan 8.290 nan 0.000 0.493 174 A N -1.052 121.761 122.820 -0.012 0.000 2.517 174 A HA 0.820 5.140 4.320 -0.000 0.000 0.297 174 A C -1.469 175.563 177.584 -0.920 0.000 1.050 174 A CA -0.339 51.368 52.037 -0.549 0.000 0.694 174 A CB 1.193 19.523 19.000 -1.117 0.000 1.277 174 A HN 1.366 nan 8.150 nan 0.000 0.400 175 W N 1.867 121.954 121.300 -2.022 0.000 2.882 175 W HA 0.289 4.949 4.660 -0.000 0.000 0.382 175 W C -1.319 174.196 176.519 -1.674 0.000 1.143 175 W CA -0.732 55.453 57.345 -1.932 0.000 1.155 175 W CB 0.733 29.122 29.460 -1.784 0.000 1.466 175 W HN 0.753 nan 8.180 nan 0.000 0.570 176 W N 4.047 124.829 121.300 -0.863 0.000 1.395 176 W HA 0.137 4.797 4.660 -0.000 0.000 0.451 176 W C -0.569 175.977 176.519 0.045 0.000 0.619 176 W CA -0.242 56.916 57.345 -0.313 0.000 2.212 176 W CB -1.185 28.147 29.460 -0.214 0.000 1.537 176 W HN 0.031 nan 8.180 nan 0.000 0.275 177 Y N 0.956 121.437 120.300 0.302 0.000 2.702 177 Y HA 0.051 4.601 4.550 -0.000 0.000 0.336 177 Y C 1.154 177.241 175.900 0.311 0.000 1.235 177 Y CA 0.562 58.886 58.100 0.373 0.000 1.492 177 Y CB 0.316 38.884 38.460 0.180 0.000 1.308 177 Y HN 0.231 nan 8.280 nan 0.000 0.589 178 A N 1.829 124.923 122.820 0.456 0.000 2.666 178 A HA 0.418 4.738 4.320 -0.000 0.000 0.221 178 A C 0.243 177.924 177.584 0.162 0.000 2.097 178 A CA 0.605 52.774 52.037 0.220 0.000 0.835 178 A CB -0.425 18.630 19.000 0.091 0.000 1.409 178 A HN 0.843 nan 8.150 nan 0.000 0.531 179 S N -2.434 113.323 115.700 0.095 0.000 2.777 179 S HA 0.370 4.840 4.470 -0.000 0.000 0.140 179 S C -0.303 174.269 174.600 -0.046 0.000 1.233 179 S CA -0.083 58.130 58.200 0.021 0.000 1.157 179 S CB 0.092 63.294 63.200 0.003 0.000 1.600 179 S HN 0.482 nan 8.310 nan 0.000 0.432 180 c N 0.734 119.287 118.600 -0.078 0.000 2.544 180 c HA 0.600 5.169 4.570 -0.000 0.000 0.475 180 c C -0.101 174.239 174.090 0.417 0.000 1.360 180 c CA 0.136 56.502 56.329 0.062 0.000 2.555 180 c CB -0.475 41.948 42.510 -0.145 0.000 3.012 180 c HN 0.918 nan 8.230 nan 0.000 0.552 181 Y N -1.755 118.668 120.300 0.206 0.000 2.624 181 Y HA 0.598 5.148 4.550 -0.000 0.000 0.334 181 Y C 0.320 176.343 175.900 0.204 0.000 1.155 181 Y CA -1.033 57.314 58.100 0.411 0.000 1.046 181 Y CB 0.500 39.218 38.460 0.430 0.000 1.316 181 Y HN -0.263 nan 8.280 nan 0.000 0.457 182 R N 0.944 121.743 120.500 0.497 0.000 2.282 182 R HA 0.243 4.583 4.340 -0.000 0.000 0.195 182 R C -0.452 176.052 176.300 0.339 0.000 0.909 182 R CA 0.801 57.060 56.100 0.264 0.000 1.039 182 R CB 0.606 30.943 30.300 0.062 0.000 1.015 182 R HN 0.792 nan 8.270 nan 0.000 0.513 183 S N -0.075 115.917 115.700 0.486 0.000 2.569 183 S HA 0.464 4.934 4.470 -0.000 0.000 0.280 183 S C -0.719 173.409 174.600 -0.786 0.000 1.111 183 S CA -0.913 57.298 58.200 0.018 0.000 0.887 183 S CB 2.294 65.525 63.200 0.052 0.000 1.095 183 S HN 0.044 nan 8.310 nan 0.000 0.476 184 N N 0.844 118.904 118.700 -1.067 0.000 2.666 184 N HA 0.282 5.022 4.740 -0.000 0.000 0.253 184 N C -0.071 174.866 175.510 -0.955 0.000 1.621 184 N CA -0.210 51.965 53.050 -1.459 0.000 0.785 184 N CB -0.117 37.460 38.487 -1.517 0.000 1.332 184 N HN 0.673 nan 8.380 nan 0.000 0.514 185 L N -0.579 119.966 121.223 -1.129 0.000 2.465 185 L HA 0.123 4.463 4.340 -0.000 0.000 0.224 185 L C 0.611 177.340 176.870 -0.235 0.000 1.145 185 L CA 0.553 55.143 54.840 -0.417 0.000 0.834 185 L CB -0.048 41.966 42.059 -0.075 0.000 0.944 185 L HN 0.283 nan 8.230 nan 0.000 0.451 186 N N 0.538 119.101 118.700 -0.227 0.000 2.295 186 N HA 0.106 4.846 4.740 -0.000 0.000 0.221 186 N C 0.733 176.278 175.510 0.057 0.000 1.129 186 N CA 0.114 53.202 53.050 0.064 0.000 0.836 186 N CB 0.449 39.147 38.487 0.351 0.000 1.040 186 N HN 0.165 nan 8.380 nan 0.000 0.494 187 G N -0.004 108.736 108.800 -0.100 0.000 2.588 187 G HA2 0.184 4.144 3.960 -0.000 0.000 0.278 187 G HA3 0.184 4.144 3.960 -0.000 0.000 0.278 187 G C -0.028 174.900 174.900 0.046 0.000 1.307 187 G CA -0.548 44.532 45.100 -0.033 0.000 1.016 187 G HN 0.198 nan 8.290 nan 0.000 0.503 188 R N -0.841 119.672 120.500 0.022 0.000 2.389 188 R HA 0.195 4.535 4.340 -0.000 0.000 0.295 188 R C -0.826 175.498 176.300 0.039 0.000 1.075 188 R CA -0.504 55.588 56.100 -0.013 0.000 1.005 188 R CB 0.186 30.258 30.300 -0.380 0.000 0.987 188 R HN 0.530 nan 8.270 nan 0.000 0.452 189 Y N 2.784 123.121 120.300 0.063 0.000 2.511 189 Y HA 0.261 4.811 4.550 -0.000 0.000 0.332 189 Y C -0.398 175.660 175.900 0.263 0.000 1.177 189 Y CA 0.518 58.697 58.100 0.131 0.000 1.422 189 Y CB 0.953 39.476 38.460 0.105 0.000 1.271 189 Y HN 0.708 nan 8.280 nan 0.000 0.550 190 A N 5.213 127.897 122.820 -0.227 0.000 2.371 190 A HA 0.484 4.804 4.320 -0.000 0.000 0.311 190 A C -0.331 177.179 177.584 -0.123 0.000 1.068 190 A CA -0.649 51.363 52.037 -0.043 0.000 0.744 190 A CB 1.497 20.481 19.000 -0.028 0.000 1.239 190 A HN 0.741 nan 8.150 nan 0.000 0.435 191 V N 1.724 121.688 119.914 0.084 0.000 3.306 191 V HA 0.145 4.265 4.120 -0.000 0.000 0.264 191 V C 0.713 176.785 176.094 -0.036 0.000 1.149 191 V CA 2.016 64.439 62.300 0.205 0.000 1.143 191 V CB -0.409 31.533 31.823 0.198 0.000 0.767 191 V HN 1.308 nan 8.190 nan 0.000 0.476 192 S N -2.913 112.545 115.700 -0.404 0.000 2.587 192 S HA 0.333 4.803 4.470 -0.000 0.000 0.269 192 S C 0.402 174.467 174.600 -0.892 0.000 1.154 192 S CA -0.219 57.305 58.200 -1.127 0.000 0.824 192 S CB 1.270 64.099 63.200 -0.619 0.000 1.118 192 S HN 0.247 nan 8.310 nan 0.000 0.462 193 E N 1.260 120.973 120.200 -0.811 0.000 2.464 193 E HA -0.412 3.938 4.350 -0.000 0.000 0.250 193 E C 2.185 178.636 176.600 -0.249 0.000 1.063 193 E CA 2.178 58.346 56.400 -0.387 0.000 1.155 193 E CB -0.962 28.534 29.700 -0.340 0.000 1.041 193 E HN 0.897 nan 8.360 nan 0.000 0.495 194 A N 0.678 123.351 122.820 -0.245 0.000 2.084 194 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 194 A C 2.250 179.722 177.584 -0.187 0.000 1.161 194 A CA 2.023 53.954 52.037 -0.176 0.000 0.653 194 A CB -0.532 18.378 19.000 -0.150 0.000 0.802 194 A HN 0.392 nan 8.150 nan 0.000 0.457 195 A N -0.792 121.891 122.820 -0.228 0.000 2.178 195 A HA 0.592 4.912 4.320 -0.000 0.000 0.211 195 A C 1.376 178.757 177.584 -0.339 0.000 1.157 195 A CA 0.699 52.589 52.037 -0.245 0.000 0.780 195 A CB -0.800 18.083 19.000 -0.194 0.000 0.828 195 A HN 1.204 nan 8.150 nan 0.000 0.476 196 A N 1.179 123.844 122.820 -0.257 0.000 2.603 196 A HA 0.238 4.558 4.320 -0.000 0.000 0.235 196 A C 0.179 177.589 177.584 -0.290 0.000 1.035 196 A CA 0.242 52.158 52.037 -0.201 0.000 0.755 196 A CB -0.321 18.626 19.000 -0.088 0.000 0.954 196 A HN 0.606 nan 8.150 nan 0.000 0.511 197 H N 1.326 120.351 119.070 -0.075 0.000 2.508 197 H HA 0.145 4.701 4.556 -0.000 0.000 0.358 197 H C 1.136 176.379 175.328 -0.141 0.000 1.212 197 H CA -0.082 55.907 56.048 -0.098 0.000 1.356 197 H CB 1.049 30.771 29.762 -0.067 0.000 1.525 197 H HN 0.886 nan 8.280 nan 0.000 0.578 198 K N 1.149 121.486 120.400 -0.105 0.000 2.074 198 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 198 K C -0.499 175.852 176.600 -0.415 0.000 1.048 198 K CA 1.597 57.669 56.287 -0.360 0.000 0.926 198 K CB 0.175 32.340 32.500 -0.560 0.000 0.713 198 K HN 0.386 nan 8.250 nan 0.000 0.444 199 Y N -0.561 119.789 120.300 0.084 0.000 2.326 199 Y HA 0.461 5.011 4.550 -0.000 0.000 0.329 199 Y C 0.510 176.471 175.900 0.100 0.000 0.973 199 Y CA -0.859 57.329 58.100 0.146 0.000 1.162 199 Y CB 1.941 40.524 38.460 0.205 0.000 1.147 199 Y HN 0.056 nan 8.280 nan 0.000 0.456 200 G N 1.697 110.633 108.800 0.227 0.000 3.211 200 G HA2 0.500 4.460 3.960 -0.000 0.000 0.167 200 G HA3 0.500 4.460 3.960 -0.000 0.000 0.167 200 G C -0.705 174.208 174.900 0.022 0.000 1.212 200 G CA -1.001 44.169 45.100 0.116 0.000 0.928 200 G HN 0.485 nan 8.290 nan 0.000 0.607 201 I N 2.437 123.021 120.570 0.024 0.000 2.270 201 I HA 0.190 4.360 4.170 -0.000 0.000 0.300 201 I C -0.788 175.422 176.117 0.155 0.000 1.186 201 I CA -0.078 61.222 61.300 0.000 0.000 1.431 201 I CB -0.176 37.818 38.000 -0.011 0.000 1.485 201 I HN 0.077 nan 8.210 nan 0.000 0.650 202 D N 4.651 125.127 120.400 0.127 0.000 2.269 202 D HA 0.316 4.956 4.640 -0.000 0.000 0.244 202 D C -0.982 175.580 176.300 0.438 0.000 0.992 202 D CA -0.278 53.912 54.000 0.317 0.000 0.894 202 D CB 2.430 43.437 40.800 0.345 0.000 1.248 202 D HN 0.404 nan 8.370 nan 0.000 0.468 203 W N 1.727 123.237 121.300 0.350 0.000 2.521 203 W HA 0.385 5.045 4.660 -0.000 0.000 0.310 203 W C 0.328 177.013 176.519 0.277 0.000 1.000 203 W CA -0.767 56.742 57.345 0.274 0.000 1.353 203 W CB 1.478 31.062 29.460 0.206 0.000 1.276 203 W HN 0.557 nan 8.180 nan 0.000 0.417 204 A N 2.779 125.637 122.820 0.063 0.000 1.903 204 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 204 A C 1.987 179.629 177.584 0.096 0.000 1.191 204 A CA 2.809 54.892 52.037 0.078 0.000 0.638 204 A CB -0.734 18.266 19.000 -0.001 0.000 0.823 204 A HN 0.690 nan 8.150 nan 0.000 0.451 205 S N -1.389 114.327 115.700 0.025 0.000 2.593 205 S HA 0.343 4.813 4.470 -0.000 0.000 0.217 205 S C 1.449 176.211 174.600 0.270 0.000 0.966 205 S CA 0.714 58.974 58.200 0.101 0.000 0.914 205 S CB -0.064 63.148 63.200 0.019 0.000 0.776 205 S HN 0.655 nan 8.310 nan 0.000 0.523 206 G N 2.090 111.165 108.800 0.460 0.000 2.680 206 G HA2 0.221 4.181 3.960 -0.000 0.000 0.224 206 G HA3 0.221 4.181 3.960 -0.000 0.000 0.224 206 G C 1.377 176.465 174.900 0.314 0.000 1.454 206 G CA -0.442 44.945 45.100 0.480 0.000 0.900 206 G HN 0.451 nan 8.290 nan 0.000 0.570 207 R N -0.050 120.646 120.500 0.326 0.000 2.397 207 R HA 0.389 4.729 4.340 -0.000 0.000 0.241 207 R C 0.790 177.240 176.300 0.251 0.000 0.914 207 R CA 0.424 56.617 56.100 0.155 0.000 1.071 207 R CB 0.789 31.060 30.300 -0.048 0.000 1.116 207 R HN 0.642 nan 8.270 nan 0.000 0.524 208 G N 0.958 109.930 108.800 0.286 0.000 2.730 208 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.686 208 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.686 208 G C -0.284 174.759 174.900 0.239 0.000 1.343 208 G CA -0.835 44.427 45.100 0.270 0.000 0.826 208 G HN -0.004 nan 8.290 nan 0.000 0.582 209 V N 1.623 121.625 119.914 0.146 0.000 2.872 209 V HA 0.398 4.518 4.120 -0.000 0.000 0.307 209 V C 2.135 178.174 176.094 -0.090 0.000 1.072 209 V CA 2.167 64.537 62.300 0.117 0.000 1.148 209 V CB 0.679 32.541 31.823 0.065 0.000 0.954 209 V HN 2.868 nan 8.190 nan 0.000 0.490 210 G N 2.941 111.712 108.800 -0.048 0.000 2.184 210 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 210 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 210 G C 0.140 174.798 174.900 -0.403 0.000 0.975 210 G CA 0.307 45.256 45.100 -0.252 0.000 0.642 210 G HN 0.872 nan 8.290 nan 0.000 0.536 211 H N 0.880 119.981 119.070 0.052 0.000 2.697 211 H HA 0.412 4.968 4.556 -0.000 0.000 0.270 211 H C -2.523 172.766 175.328 -0.065 0.000 1.188 211 H CA -1.541 54.505 56.048 -0.004 0.000 1.322 211 H CB 1.630 31.377 29.762 -0.025 0.000 1.405 211 H HN 0.266 nan 8.280 nan 0.000 0.502 212 P HA 0.196 nan 4.420 nan 0.000 0.279 212 P C -0.509 176.630 177.300 -0.268 0.000 1.276 212 P CA -0.416 62.683 63.100 -0.003 0.000 0.801 212 P CB 1.070 32.816 31.700 0.078 0.000 1.127 213 Y N -0.986 119.216 120.300 -0.163 0.000 2.419 213 Y HA 0.421 4.971 4.550 -0.000 0.000 0.328 213 Y C 2.132 177.664 175.900 -0.614 0.000 1.162 213 Y CA -0.405 57.466 58.100 -0.382 0.000 1.174 213 Y CB 1.403 39.719 38.460 -0.241 0.000 1.228 213 Y HN 0.280 nan 8.280 nan 0.000 0.473 214 R N 0.865 120.928 120.500 -0.729 0.000 2.075 214 R HA 0.166 4.506 4.340 -0.000 0.000 0.226 214 R C -0.303 175.960 176.300 -0.063 0.000 1.114 214 R CA 0.992 56.772 56.100 -0.533 0.000 0.972 214 R CB 0.304 30.261 30.300 -0.571 0.000 0.869 214 R HN 0.695 nan 8.270 nan 0.000 0.437 215 R N -0.009 120.441 120.500 -0.084 0.000 2.628 215 R HA 0.492 4.831 4.340 -0.000 0.000 0.288 215 R C -1.644 174.579 176.300 -0.127 0.000 0.980 215 R CA -0.794 55.273 56.100 -0.054 0.000 0.891 215 R CB 2.929 33.189 30.300 -0.067 0.000 1.188 215 R HN -0.071 nan 8.270 nan 0.000 0.450 216 V N 2.626 122.445 119.914 -0.158 0.000 2.888 216 V HA 0.570 4.690 4.120 -0.000 0.000 0.309 216 V C -0.743 175.193 176.094 -0.264 0.000 1.114 216 V CA -0.890 61.265 62.300 -0.241 0.000 0.940 216 V CB 2.587 34.279 31.823 -0.218 0.000 1.021 216 V HN 0.709 nan 8.190 nan 0.000 0.426 217 R N 3.583 123.896 120.500 -0.312 0.000 2.725 217 R HA 0.821 5.161 4.340 -0.000 0.000 0.277 217 R C -1.367 174.693 176.300 -0.400 0.000 0.987 217 R CA -0.725 55.163 56.100 -0.353 0.000 0.901 217 R CB 2.563 32.666 30.300 -0.329 0.000 1.207 217 R HN 0.615 nan 8.270 nan 0.000 0.463 218 M N 4.020 123.296 119.600 -0.540 0.000 2.395 218 M HA 0.607 5.087 4.480 -0.000 0.000 0.307 218 M C -0.753 175.056 176.300 -0.817 0.000 1.091 218 M CA -0.633 54.247 55.300 -0.700 0.000 0.919 218 M CB 2.260 34.311 32.600 -0.914 0.000 1.662 218 M HN 0.568 nan 8.290 nan 0.000 0.440 219 M N 2.382 121.769 119.600 -0.356 0.000 2.578 219 M HA 0.744 5.224 4.480 -0.000 0.000 0.276 219 M C -2.322 174.215 176.300 0.396 0.000 1.245 219 M CA -0.934 54.385 55.300 0.033 0.000 0.871 219 M CB 2.331 34.917 32.600 -0.023 0.000 1.722 219 M HN 0.691 nan 8.290 nan 0.000 0.473 220 L N 1.152 122.725 121.223 0.584 0.000 2.388 220 L HA 0.811 5.151 4.340 -0.000 0.000 0.264 220 L C -0.592 176.604 176.870 0.543 0.000 0.998 220 L CA -0.619 54.583 54.840 0.603 0.000 0.817 220 L CB 2.577 44.906 42.059 0.450 0.000 1.338 220 L HN 0.915 nan 8.230 nan 0.000 0.414 221 R N 0.000 120.648 120.500 0.246 0.000 2.786 221 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 221 R CA 0.000 55.944 56.100 -0.260 0.000 0.921 221 R CB 0.000 29.629 30.300 -1.118 0.000 0.687 221 R HN 0.000 nan 8.270 nan 0.000 0.535