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 2inb_1_A DATA FIRST_RESID 5 DATA SEQUENCE DVFHQVVKIA LEKDGWQITN DPLTISVGGV NLXXXXXXXK LIAAEREGEK DATA SEQUENCE IAVEVKSFLE RSSAISEFHT ALGQFINYRG ALRRRQPERV LYLAVPLTTY DATA SEQUENCE KTFFQLDFPK EXIAENQVKX LIYDVEQEVI FQWIN 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.379 176.300 0.132 0.000 2.045 5 D CA 0.000 54.057 54.000 0.096 0.000 0.868 5 D CB 0.000 40.822 40.800 0.036 0.000 0.688 6 V N 0.338 120.317 119.914 0.107 0.000 2.295 6 V HA -0.024 4.097 4.120 0.002 0.000 0.246 6 V C 2.409 178.480 176.094 -0.039 0.000 1.049 6 V CA 2.121 64.411 62.300 -0.017 0.000 1.024 6 V CB -0.930 30.806 31.823 -0.144 0.000 0.648 6 V HN 0.564 nan 8.190 nan 0.000 0.447 7 F N -0.281 119.728 119.950 0.098 0.000 2.234 7 F HA -0.111 4.418 4.527 0.002 0.000 0.299 7 F C 2.409 178.213 175.800 0.007 0.000 1.087 7 F CA 1.874 59.934 58.000 0.099 0.000 1.340 7 F CB -0.760 38.347 39.000 0.178 0.000 1.031 7 F HN 0.223 nan 8.300 nan 0.000 0.500 8 H N -0.094 119.061 119.070 0.142 0.000 2.319 8 H HA -0.235 4.322 4.556 0.002 0.000 0.299 8 H C 2.339 177.649 175.328 -0.030 0.000 1.092 8 H CA 2.211 58.278 56.048 0.032 0.000 1.302 8 H CB -0.064 29.724 29.762 0.043 0.000 1.373 8 H HN 0.181 nan 8.280 nan 0.000 0.497 9 Q N 0.113 119.984 119.800 0.118 0.000 2.050 9 Q HA -0.105 4.236 4.340 0.002 0.000 0.202 9 Q C 2.385 178.350 176.000 -0.059 0.000 0.980 9 Q CA 1.962 57.786 55.803 0.034 0.000 0.840 9 Q CB -0.589 28.168 28.738 0.033 0.000 0.898 9 Q HN 0.399 nan 8.270 nan 0.000 0.424 10 V N -0.285 119.581 119.914 -0.081 0.000 2.282 10 V HA -0.287 3.834 4.120 0.002 0.000 0.249 10 V C 2.294 178.264 176.094 -0.206 0.000 1.057 10 V CA 1.823 64.059 62.300 -0.107 0.000 1.032 10 V CB -0.644 31.142 31.823 -0.062 0.000 0.645 10 V HN 0.315 nan 8.190 nan 0.000 0.447 11 V N -0.390 119.305 119.914 -0.366 0.000 2.358 11 V HA -0.276 3.845 4.120 0.002 0.000 0.246 11 V C 2.394 178.314 176.094 -0.289 0.000 1.047 11 V CA 2.272 64.284 62.300 -0.480 0.000 1.035 11 V CB -0.699 30.754 31.823 -0.618 0.000 0.658 11 V HN 0.549 nan 8.190 nan 0.000 0.452 12 K N -0.034 120.223 120.400 -0.240 0.000 2.032 12 K HA -0.200 4.121 4.320 0.002 0.000 0.209 12 K C 2.167 178.728 176.600 -0.066 0.000 1.048 12 K CA 1.726 57.932 56.287 -0.136 0.000 0.927 12 K CB -0.169 32.275 32.500 -0.093 0.000 0.712 12 K HN 0.267 nan 8.250 nan 0.000 0.441 13 I N 1.390 121.924 120.570 -0.060 0.000 2.163 13 I HA -0.263 3.908 4.170 0.002 0.000 0.243 13 I C 2.555 178.666 176.117 -0.011 0.000 1.085 13 I CA 1.639 62.925 61.300 -0.023 0.000 1.347 13 I CB -1.542 36.444 38.000 -0.022 0.000 1.044 13 I HN 0.265 nan 8.210 nan 0.000 0.408 14 A N 0.767 123.560 122.820 -0.045 0.000 1.902 14 A HA -0.182 4.139 4.320 0.002 0.000 0.217 14 A C 2.429 180.021 177.584 0.012 0.000 1.181 14 A CA 1.387 53.408 52.037 -0.026 0.000 0.623 14 A CB -0.888 18.070 19.000 -0.070 0.000 0.818 14 A HN 0.402 nan 8.150 nan 0.000 0.443 15 L N -0.797 120.412 121.223 -0.023 0.000 2.012 15 L HA -0.236 4.105 4.340 0.002 0.000 0.210 15 L C 2.648 179.672 176.870 0.256 0.000 1.073 15 L CA 1.846 56.731 54.840 0.075 0.000 0.748 15 L CB -0.565 41.465 42.059 -0.048 0.000 0.891 15 L HN 0.480 nan 8.230 nan 0.000 0.431 16 E N -0.031 120.254 120.200 0.141 0.000 2.110 16 E HA -0.236 4.115 4.350 0.002 0.000 0.193 16 E C 2.159 178.829 176.600 0.117 0.000 0.988 16 E CA 1.093 57.571 56.400 0.130 0.000 0.804 16 E CB 0.007 29.750 29.700 0.072 0.000 0.745 16 E HN 0.399 nan 8.360 nan 0.000 0.458 17 K N 0.537 120.998 120.400 0.101 0.000 2.209 17 K HA -0.137 4.185 4.320 0.002 0.000 0.204 17 K C 0.924 177.590 176.600 0.110 0.000 1.048 17 K CA 1.115 57.453 56.287 0.085 0.000 0.940 17 K CB 0.064 32.605 32.500 0.068 0.000 0.729 17 K HN 0.011 nan 8.250 nan 0.000 0.451 18 D N -0.782 119.735 120.400 0.194 0.000 2.325 18 D HA 0.082 4.723 4.640 0.002 0.000 0.225 18 D C 0.575 176.940 176.300 0.108 0.000 1.096 18 D CA 0.422 54.561 54.000 0.231 0.000 0.844 18 D CB 0.657 41.723 40.800 0.443 0.000 0.925 18 D HN 0.339 nan 8.370 nan 0.000 0.513 19 G N 0.149 108.993 108.800 0.072 0.000 2.136 19 G HA2 -0.264 3.697 3.960 0.002 0.000 0.242 19 G HA3 -0.264 3.697 3.960 0.002 0.000 0.242 19 G C -0.193 174.619 174.900 -0.147 0.000 0.989 19 G CA -0.405 44.659 45.100 -0.060 0.000 0.682 19 G HN 0.176 nan 8.290 nan 0.000 0.522 20 W N 0.127 121.443 121.300 0.027 0.000 2.261 20 W HA 0.614 5.275 4.660 0.001 0.000 0.323 20 W C 0.616 177.143 176.519 0.014 0.000 1.243 20 W CA -0.470 56.890 57.345 0.024 0.000 1.210 20 W CB 0.823 30.310 29.460 0.046 0.000 1.149 20 W HN 0.254 nan 8.180 nan 0.000 0.562 21 Q N 3.323 123.252 119.800 0.214 0.000 2.340 21 Q HA 0.323 4.664 4.340 0.002 0.000 0.259 21 Q C -0.810 175.282 176.000 0.154 0.000 0.964 21 Q CA -0.339 55.546 55.803 0.136 0.000 0.900 21 Q CB 0.515 29.297 28.738 0.073 0.000 1.228 21 Q HN 0.300 nan 8.270 nan 0.000 0.449 22 I N 4.715 125.354 120.570 0.114 0.000 2.452 22 I HA 0.089 4.260 4.170 0.002 0.000 0.287 22 I C 1.113 177.271 176.117 0.068 0.000 1.079 22 I CA 0.261 61.612 61.300 0.085 0.000 1.387 22 I CB 0.298 38.332 38.000 0.057 0.000 1.404 22 I HN 0.939 nan 8.210 nan 0.000 0.522 23 T N 2.159 116.751 114.554 0.065 0.000 2.990 23 T HA 0.208 4.559 4.350 0.002 0.000 0.249 23 T C 0.473 175.196 174.700 0.038 0.000 1.039 23 T CA -0.080 62.050 62.100 0.050 0.000 1.036 23 T CB 0.088 68.987 68.868 0.052 0.000 0.994 23 T HN 0.546 nan 8.240 nan 0.000 0.489 24 N N 1.100 119.823 118.700 0.037 0.000 2.369 24 N HA 0.558 5.299 4.740 0.002 0.000 0.287 24 N C -2.316 173.217 175.510 0.039 0.000 1.067 24 N CA -0.657 52.410 53.050 0.029 0.000 0.888 24 N CB 2.206 40.703 38.487 0.016 0.000 1.616 24 N HN 0.132 nan 8.380 nan 0.000 0.482 25 D N 1.512 121.940 120.400 0.046 0.000 2.318 25 D HA 0.235 4.876 4.640 0.002 0.000 0.233 25 D C -2.682 173.644 176.300 0.043 0.000 1.348 25 D CA -1.037 53.013 54.000 0.083 0.000 0.983 25 D CB 1.126 42.015 40.800 0.149 0.000 1.416 25 D HN 0.281 nan 8.370 nan 0.000 0.558 26 P HA 0.365 nan 4.420 nan 0.000 0.281 26 P C -0.620 176.677 177.300 -0.006 0.000 1.249 26 P CA -0.867 62.240 63.100 0.012 0.000 0.810 26 P CB 1.078 32.767 31.700 -0.019 0.000 1.008 27 L N 2.710 123.919 121.223 -0.025 0.000 2.369 27 L HA 0.287 4.628 4.340 0.002 0.000 0.279 27 L C 0.199 177.026 176.870 -0.071 0.000 1.108 27 L CA 0.379 55.193 54.840 -0.044 0.000 0.852 27 L CB -0.173 41.851 42.059 -0.059 0.000 1.169 27 L HN 0.585 nan 8.230 nan 0.000 0.452 28 T N 3.847 118.372 114.554 -0.047 0.000 2.829 28 T HA 0.760 5.111 4.350 0.002 0.000 0.282 28 T C -0.119 174.557 174.700 -0.041 0.000 0.990 28 T CA -0.603 61.469 62.100 -0.046 0.000 1.028 28 T CB 1.026 69.879 68.868 -0.025 0.000 0.951 28 T HN 0.467 nan 8.240 nan 0.000 0.460 29 I N 1.615 122.161 120.570 -0.039 0.000 2.619 29 I HA 0.498 4.669 4.170 0.002 0.000 0.292 29 I C -0.471 175.647 176.117 0.002 0.000 1.100 29 I CA -0.903 60.384 61.300 -0.021 0.000 1.043 29 I CB 2.582 40.567 38.000 -0.024 0.000 1.239 29 I HN 0.622 nan 8.210 nan 0.000 0.420 30 S N 4.330 120.033 115.700 0.006 0.000 2.594 30 S HA 0.786 5.257 4.470 0.002 0.000 0.296 30 S C -0.797 173.810 174.600 0.011 0.000 1.124 30 S CA -0.651 57.556 58.200 0.012 0.000 1.011 30 S CB 2.323 65.529 63.200 0.009 0.000 1.016 30 S HN 0.323 nan 8.310 nan 0.000 0.485 31 V N 1.212 121.135 119.914 0.015 0.000 2.777 31 V HA 0.686 4.807 4.120 0.002 0.000 0.306 31 V C 0.632 176.732 176.094 0.011 0.000 1.112 31 V CA -0.277 62.030 62.300 0.012 0.000 0.917 31 V CB 1.539 33.370 31.823 0.014 0.000 1.018 31 V HN 1.247 nan 8.190 nan 0.000 0.426 32 G N 2.835 111.640 108.800 0.007 0.000 2.305 32 G HA2 0.114 4.075 3.960 0.002 0.000 0.287 32 G HA3 0.114 4.075 3.960 0.002 0.000 0.287 32 G C 1.222 176.125 174.900 0.006 0.000 1.036 32 G CA 1.098 46.201 45.100 0.005 0.000 0.887 32 G HN 2.560 nan 8.290 nan 0.000 0.505 33 G N -3.491 105.313 108.800 0.007 0.000 2.176 33 G HA2 0.020 3.981 3.960 0.002 0.000 0.253 33 G HA3 0.020 3.981 3.960 0.002 0.000 0.253 33 G C 0.265 175.170 174.900 0.009 0.000 0.979 33 G CA 0.488 45.592 45.100 0.006 0.000 0.641 33 G HN 1.693 nan 8.290 nan 0.000 0.530 34 V N 1.034 120.955 119.914 0.012 0.000 2.604 34 V HA 0.491 4.612 4.120 0.002 0.000 0.305 34 V C 0.150 176.257 176.094 0.023 0.000 1.043 34 V CA -0.848 61.463 62.300 0.017 0.000 0.888 34 V CB 1.933 33.767 31.823 0.019 0.000 0.995 34 V HN 0.413 nan 8.190 nan 0.000 0.429 35 N N 4.276 122.990 118.700 0.025 0.000 2.420 35 N HA 0.454 5.195 4.740 0.002 0.000 0.249 35 N C -0.856 174.683 175.510 0.048 0.000 1.033 35 N CA -0.531 52.536 53.050 0.028 0.000 0.944 35 N CB 1.011 39.509 38.487 0.019 0.000 1.113 35 N HN 0.481 nan 8.380 nan 0.000 0.502 45 L N 3.071 124.274 121.223 -0.034 0.000 2.490 45 L HA 0.205 4.546 4.340 0.002 0.000 0.274 45 L C 0.179 177.054 176.870 0.007 0.000 1.201 45 L CA 0.215 55.017 54.840 -0.064 0.000 0.869 45 L CB 0.409 42.332 42.059 -0.226 0.000 1.123 45 L HN 0.142 nan 8.230 nan 0.000 0.484 46 I N 3.129 123.698 120.570 -0.003 0.000 2.331 46 I HA 0.337 4.508 4.170 0.002 0.000 0.292 46 I C 0.360 176.470 176.117 -0.012 0.000 0.998 46 I CA -0.231 61.060 61.300 -0.015 0.000 1.267 46 I CB 1.570 39.506 38.000 -0.106 0.000 1.386 46 I HN 0.616 nan 8.210 nan 0.000 0.476 47 A N 5.622 128.447 122.820 0.008 0.000 2.292 47 A HA 0.889 5.210 4.320 0.002 0.000 0.319 47 A C -0.309 177.305 177.584 0.050 0.000 1.206 47 A CA -0.287 51.765 52.037 0.024 0.000 0.835 47 A CB 0.954 19.969 19.000 0.025 0.000 1.164 47 A HN 0.833 nan 8.150 nan 0.000 0.505 48 A N 2.304 125.172 122.820 0.081 0.000 2.566 48 A HA 0.886 5.207 4.320 0.002 0.000 0.292 48 A C -0.736 177.023 177.584 0.290 0.000 1.112 48 A CA -0.318 51.819 52.037 0.167 0.000 0.707 48 A CB 1.307 20.393 19.000 0.144 0.000 1.302 48 A HN 1.128 nan 8.150 nan 0.000 0.409 49 E N 0.039 120.468 120.200 0.383 0.000 2.430 49 E HA 0.748 5.099 4.350 0.002 0.000 0.279 49 E C -1.074 175.626 176.600 0.166 0.000 1.003 49 E CA -1.035 55.573 56.400 0.347 0.000 0.801 49 E CB 2.002 31.796 29.700 0.157 0.000 1.313 49 E HN 0.639 nan 8.360 nan 0.000 0.459 50 R N 1.148 121.566 120.500 -0.136 0.000 2.542 50 R HA 0.097 4.438 4.340 0.002 0.000 0.284 50 R C -0.990 175.113 176.300 -0.329 0.000 1.167 50 R CA -0.321 55.502 56.100 -0.462 0.000 1.000 50 R CB 0.944 30.465 30.300 -1.299 0.000 1.229 50 R HN 0.677 nan 8.270 nan 0.000 0.416 51 E N 2.529 122.603 120.200 -0.210 0.000 2.269 51 E HA -0.252 4.099 4.350 0.002 0.000 0.223 51 E C 0.604 177.145 176.600 -0.099 0.000 1.244 51 E CA 1.560 57.874 56.400 -0.143 0.000 0.713 51 E CB -1.289 28.314 29.700 -0.162 0.000 1.178 51 E HN 1.164 nan 8.360 nan 0.000 0.370 52 G N 0.188 108.951 108.800 -0.062 0.000 2.212 52 G HA2 -0.405 3.556 3.960 0.002 0.000 0.266 52 G HA3 -0.405 3.556 3.960 0.002 0.000 0.266 52 G C 0.157 175.057 174.900 0.000 0.000 0.978 52 G CA 0.652 45.737 45.100 -0.024 0.000 0.632 52 G HN 0.464 nan 8.290 nan 0.000 0.537 53 E N 1.128 121.322 120.200 -0.010 0.000 2.223 53 E HA 0.464 4.815 4.350 0.002 0.000 0.282 53 E C 0.139 176.849 176.600 0.182 0.000 1.046 53 E CA -0.315 56.123 56.400 0.063 0.000 0.857 53 E CB 0.245 29.966 29.700 0.035 0.000 1.055 53 E HN 0.359 nan 8.360 nan 0.000 0.409 54 K N 5.307 125.809 120.400 0.169 0.000 2.182 54 K HA 0.478 4.799 4.320 0.002 0.000 0.262 54 K C -0.169 176.542 176.600 0.185 0.000 0.957 54 K CA -0.623 55.773 56.287 0.181 0.000 0.842 54 K CB 1.313 33.874 32.500 0.102 0.000 1.099 54 K HN 0.513 nan 8.250 nan 0.000 0.438 55 I N -1.840 118.832 120.570 0.170 0.000 3.074 55 I HA 0.832 5.003 4.170 0.002 0.000 0.310 55 I C -1.324 174.848 176.117 0.092 0.000 1.153 55 I CA -1.188 60.192 61.300 0.133 0.000 0.993 55 I CB 2.395 40.410 38.000 0.024 0.000 1.237 55 I HN 0.563 nan 8.210 nan 0.000 0.443 56 A N 2.943 125.835 122.820 0.120 0.000 2.386 56 A HA 0.832 5.153 4.320 0.002 0.000 0.311 56 A C -1.213 176.451 177.584 0.133 0.000 1.068 56 A CA -0.630 51.450 52.037 0.070 0.000 0.743 56 A CB 1.908 20.916 19.000 0.013 0.000 1.258 56 A HN 0.573 nan 8.150 nan 0.000 0.429 57 V N 1.971 121.929 119.914 0.072 0.000 2.443 57 V HA 0.362 4.483 4.120 0.002 0.000 0.293 57 V C -0.066 176.079 176.094 0.085 0.000 1.021 57 V CA -0.505 61.855 62.300 0.100 0.000 0.848 57 V CB 1.535 33.352 31.823 -0.010 0.000 0.998 57 V HN 0.972 nan 8.190 nan 0.000 0.424 58 E N 4.401 124.709 120.200 0.180 0.000 2.044 58 E HA 0.413 4.764 4.350 0.002 0.000 0.282 58 E C -1.089 175.630 176.600 0.199 0.000 1.031 58 E CA -0.381 56.148 56.400 0.216 0.000 0.824 58 E CB 1.358 31.275 29.700 0.361 0.000 1.076 58 E HN 0.516 nan 8.360 nan 0.000 0.395 59 V N 5.948 125.949 119.914 0.145 0.000 2.432 59 V HA 0.271 4.392 4.120 0.002 0.000 0.275 59 V C 0.124 176.328 176.094 0.184 0.000 1.043 59 V CA -0.368 62.013 62.300 0.134 0.000 0.925 59 V CB 1.144 32.991 31.823 0.040 0.000 0.985 59 V HN 0.572 nan 8.190 nan 0.000 0.466 60 K N 2.565 123.114 120.400 0.248 0.000 2.371 60 K HA 0.440 4.761 4.320 0.002 0.000 0.251 60 K C 0.717 177.441 176.600 0.208 0.000 0.934 60 K CA -0.342 56.050 56.287 0.176 0.000 0.798 60 K CB 2.159 34.772 32.500 0.188 0.000 1.204 60 K HN 0.676 nan 8.250 nan 0.000 0.427 61 S N 0.730 116.376 115.700 -0.090 0.000 2.492 61 S HA 0.077 4.548 4.470 0.002 0.000 0.218 61 S C 0.544 175.057 174.600 -0.145 0.000 1.016 61 S CA -0.078 57.849 58.200 -0.456 0.000 0.916 61 S CB -0.396 61.991 63.200 -1.355 0.000 0.791 61 S HN 0.593 nan 8.310 nan 0.000 0.513 62 F N 0.510 120.337 119.950 -0.204 0.000 3.074 62 F HA -0.165 4.363 4.527 0.002 0.000 0.289 62 F C 0.629 176.316 175.800 -0.187 0.000 0.863 62 F CA 0.466 58.369 58.000 -0.161 0.000 1.121 62 F CB -1.965 36.961 39.000 -0.124 0.000 1.169 62 F HN 0.193 nan 8.300 nan 0.000 0.570 63 L N -1.955 119.171 121.223 -0.161 0.000 2.906 63 L HA 0.240 4.581 4.340 0.002 0.000 0.255 63 L C 1.702 178.504 176.870 -0.113 0.000 1.166 63 L CA 0.457 55.229 54.840 -0.114 0.000 0.977 63 L CB 0.138 42.135 42.059 -0.104 0.000 1.313 63 L HN 0.195 nan 8.230 nan 0.000 0.549 64 E N 0.269 120.370 120.200 -0.166 0.000 2.150 64 E HA -0.015 4.336 4.350 0.002 0.000 0.193 64 E C 1.271 177.813 176.600 -0.096 0.000 0.985 64 E CA 0.956 57.277 56.400 -0.131 0.000 0.814 64 E CB 0.211 29.808 29.700 -0.172 0.000 0.752 64 E HN 0.549 nan 8.360 nan 0.000 0.466 65 R N -0.790 119.643 120.500 -0.111 0.000 3.029 65 R HA 0.406 4.747 4.340 0.002 0.000 0.239 65 R C 0.690 176.955 176.300 -0.059 0.000 1.351 65 R CA -0.587 55.467 56.100 -0.075 0.000 1.052 65 R CB 0.859 31.111 30.300 -0.079 0.000 1.354 65 R HN -0.028 nan 8.270 nan 0.000 0.499 66 S N 0.767 116.443 115.700 -0.040 0.000 4.338 66 S HA -0.208 4.263 4.470 0.002 0.000 0.327 66 S C 0.420 174.989 174.600 -0.053 0.000 1.733 66 S CA 1.154 59.333 58.200 -0.034 0.000 1.715 66 S CB -0.303 62.885 63.200 -0.021 0.000 0.676 66 S HN 0.678 nan 8.310 nan 0.000 0.234 67 S N 0.683 116.352 115.700 -0.051 0.000 2.580 67 S HA 0.512 4.983 4.470 0.002 0.000 0.266 67 S C 1.382 175.905 174.600 -0.128 0.000 1.354 67 S CA -0.133 58.024 58.200 -0.072 0.000 1.008 67 S CB 0.535 63.705 63.200 -0.050 0.000 0.898 67 S HN 1.197 nan 8.310 nan 0.000 0.555 68 A N 1.064 123.762 122.820 -0.203 0.000 1.908 68 A HA -0.114 4.208 4.320 0.002 0.000 0.218 68 A C 2.011 179.314 177.584 -0.468 0.000 1.181 68 A CA 1.683 53.476 52.037 -0.407 0.000 0.627 68 A CB -0.993 17.458 19.000 -0.914 0.000 0.818 68 A HN 0.898 nan 8.150 nan 0.000 0.445 69 I N 0.641 121.043 120.570 -0.279 0.000 2.226 69 I HA -0.197 3.974 4.170 0.002 0.000 0.245 69 I C 2.696 178.675 176.117 -0.229 0.000 1.100 69 I CA 2.217 63.469 61.300 -0.081 0.000 1.374 69 I CB -0.391 37.639 38.000 0.050 0.000 1.057 69 I HN 0.429 nan 8.210 nan 0.000 0.413 70 S N -0.341 115.283 115.700 -0.126 0.000 2.402 70 S HA -0.171 4.300 4.470 0.002 0.000 0.229 70 S C 1.856 176.426 174.600 -0.049 0.000 1.021 70 S CA 1.245 59.430 58.200 -0.024 0.000 0.974 70 S CB -0.730 62.491 63.200 0.034 0.000 0.800 70 S HN 0.634 nan 8.310 nan 0.000 0.484 71 E N 0.137 120.259 120.200 -0.131 0.000 2.150 71 E HA -0.012 4.339 4.350 0.002 0.000 0.193 71 E C 1.654 178.163 176.600 -0.151 0.000 0.985 71 E CA 1.097 57.343 56.400 -0.257 0.000 0.814 71 E CB -0.290 29.076 29.700 -0.557 0.000 0.752 71 E HN 0.634 nan 8.360 nan 0.000 0.466 72 F N 1.477 121.370 119.950 -0.095 0.000 2.186 72 F HA -0.172 4.356 4.527 0.001 0.000 0.299 72 F C 2.087 177.974 175.800 0.146 0.000 1.090 72 F CA 1.462 59.575 58.000 0.189 0.000 1.307 72 F CB -0.169 39.033 39.000 0.336 0.000 1.019 72 F HN 0.053 nan 8.300 nan 0.000 0.489 73 H N -0.574 118.519 119.070 0.039 0.000 2.319 73 H HA -0.127 4.430 4.556 0.002 0.000 0.299 73 H C 2.271 177.527 175.328 -0.121 0.000 1.092 73 H CA 2.080 58.074 56.048 -0.090 0.000 1.302 73 H CB -1.149 28.615 29.762 0.003 0.000 1.373 73 H HN 0.213 nan 8.280 nan 0.000 0.497 74 T N 0.950 115.538 114.554 0.057 0.000 2.777 74 T HA -0.032 4.319 4.350 0.002 0.000 0.266 74 T C 2.318 177.000 174.700 -0.030 0.000 1.040 74 T CA 1.158 63.254 62.100 -0.007 0.000 1.141 74 T CB -0.382 68.473 68.868 -0.021 0.000 0.868 74 T HN 0.456 nan 8.240 nan 0.000 0.444 75 A N 1.278 124.087 122.820 -0.018 0.000 1.902 75 A HA -0.026 4.295 4.320 0.002 0.000 0.217 75 A C 2.231 179.858 177.584 0.073 0.000 1.181 75 A CA 1.304 53.381 52.037 0.067 0.000 0.623 75 A CB -0.764 18.358 19.000 0.204 0.000 0.818 75 A HN 0.410 nan 8.150 nan 0.000 0.443 76 L N -0.054 121.115 121.223 -0.090 0.000 2.027 76 L HA 0.045 4.386 4.340 0.002 0.000 0.206 76 L C 2.408 179.269 176.870 -0.015 0.000 1.074 76 L CA 2.336 57.099 54.840 -0.128 0.000 0.745 76 L CB -1.113 40.654 42.059 -0.487 0.000 0.898 76 L HN 0.285 nan 8.230 nan 0.000 0.433 77 G N -1.409 107.354 108.800 -0.063 0.000 2.421 77 G HA2 -0.282 3.679 3.960 0.002 0.000 0.216 77 G HA3 -0.282 3.679 3.960 0.002 0.000 0.216 77 G C 1.461 176.278 174.900 -0.137 0.000 1.171 77 G CA 0.780 45.837 45.100 -0.072 0.000 0.775 77 G HN 0.531 nan 8.290 nan 0.000 0.543 78 Q N -0.848 118.840 119.800 -0.187 0.000 2.096 78 Q HA -0.129 4.212 4.340 0.002 0.000 0.204 78 Q C 2.223 177.975 176.000 -0.413 0.000 0.982 78 Q CA 1.400 56.916 55.803 -0.479 0.000 0.850 78 Q CB -0.308 28.235 28.738 -0.326 0.000 0.901 78 Q HN 0.532 nan 8.270 nan 0.000 0.422 79 F N 0.994 120.850 119.950 -0.156 0.000 2.095 79 F HA -0.235 4.292 4.527 0.001 0.000 0.298 79 F C 1.892 177.672 175.800 -0.033 0.000 1.104 79 F CA 1.391 59.385 58.000 -0.010 0.000 1.232 79 F CB -0.088 38.938 39.000 0.043 0.000 0.987 79 F HN -0.023 nan 8.300 nan 0.000 0.475 80 I N 0.261 120.873 120.570 0.070 0.000 2.179 80 I HA -0.340 3.832 4.170 0.002 0.000 0.242 80 I C 2.054 178.106 176.117 -0.109 0.000 1.088 80 I CA 1.296 62.598 61.300 0.004 0.000 1.357 80 I CB -0.589 37.442 38.000 0.051 0.000 1.051 80 I HN 0.193 nan 8.210 nan 0.000 0.409 81 N N 0.048 118.651 118.700 -0.161 0.000 2.142 81 N HA -0.169 4.572 4.740 0.002 0.000 0.186 81 N C 1.841 177.303 175.510 -0.080 0.000 1.023 81 N CA 1.388 54.349 53.050 -0.148 0.000 0.852 81 N CB -0.392 37.973 38.487 -0.204 0.000 0.998 81 N HN 0.287 nan 8.380 nan 0.000 0.424 82 Y N 1.487 121.718 120.300 -0.115 0.000 2.224 82 Y HA -0.033 4.518 4.550 0.002 0.000 0.289 82 Y C 2.554 178.334 175.900 -0.200 0.000 1.146 82 Y CA 0.636 58.654 58.100 -0.137 0.000 1.182 82 Y CB -0.676 37.705 38.460 -0.132 0.000 0.983 82 Y HN 0.060 nan 8.280 nan 0.000 0.524 83 R N 0.156 120.548 120.500 -0.180 0.000 2.081 83 R HA -0.120 4.221 4.340 0.002 0.000 0.235 83 R C 2.534 178.766 176.300 -0.114 0.000 1.131 83 R CA 1.489 57.437 56.100 -0.254 0.000 0.960 83 R CB -0.789 29.252 30.300 -0.432 0.000 0.856 83 R HN 0.404 nan 8.270 nan 0.000 0.436 84 G N -0.037 108.716 108.800 -0.079 0.000 2.418 84 G HA2 -0.284 3.677 3.960 0.002 0.000 0.217 84 G HA3 -0.284 3.677 3.960 0.002 0.000 0.217 84 G C 1.528 176.416 174.900 -0.019 0.000 1.158 84 G CA 0.801 45.877 45.100 -0.039 0.000 0.771 84 G HN 0.495 nan 8.290 nan 0.000 0.545 85 A N 0.548 123.369 122.820 0.001 0.000 1.902 85 A HA 0.077 4.398 4.320 0.002 0.000 0.217 85 A C 2.440 180.025 177.584 0.001 0.000 1.181 85 A CA 1.346 53.392 52.037 0.016 0.000 0.623 85 A CB -0.444 18.590 19.000 0.056 0.000 0.818 85 A HN 0.353 nan 8.150 nan 0.000 0.443 86 L N -1.194 120.022 121.223 -0.011 0.000 2.141 86 L HA -0.152 4.189 4.340 0.002 0.000 0.209 86 L C 2.771 179.627 176.870 -0.023 0.000 1.094 86 L CA 1.146 55.972 54.840 -0.024 0.000 0.763 86 L CB -0.380 41.654 42.059 -0.041 0.000 0.908 86 L HN 0.342 nan 8.230 nan 0.000 0.437 87 R N -0.463 120.021 120.500 -0.027 0.000 2.127 87 R HA -0.099 4.242 4.340 0.002 0.000 0.238 87 R C 1.943 178.236 176.300 -0.011 0.000 1.134 87 R CA 0.854 56.942 56.100 -0.020 0.000 0.975 87 R CB -0.107 30.180 30.300 -0.022 0.000 0.865 87 R HN 0.215 nan 8.270 nan 0.000 0.447 88 R N -0.243 120.252 120.500 -0.009 0.000 2.300 88 R HA 0.145 4.486 4.340 0.002 0.000 0.199 88 R C 1.349 177.647 176.300 -0.003 0.000 0.920 88 R CA 0.443 56.540 56.100 -0.004 0.000 1.046 88 R CB 0.372 30.670 30.300 -0.002 0.000 0.984 88 R HN 0.139 nan 8.270 nan 0.000 0.493 89 R N -0.467 120.030 120.500 -0.004 0.000 2.437 89 R HA 0.232 4.573 4.340 0.002 0.000 0.184 89 R C 0.144 176.442 176.300 -0.003 0.000 0.850 89 R CA 0.419 56.517 56.100 -0.003 0.000 1.073 89 R CB 0.666 30.963 30.300 -0.004 0.000 1.336 89 R HN 0.125 nan 8.270 nan 0.000 0.640 90 Q N 1.540 121.338 119.800 -0.004 0.000 3.300 90 Q HA 0.246 4.587 4.340 0.002 0.000 0.271 90 Q C -2.170 173.829 176.000 -0.002 0.000 0.926 90 Q CA -1.373 54.429 55.803 -0.001 0.000 0.788 90 Q CB 2.154 30.892 28.738 -0.000 0.000 1.385 90 Q HN 0.020 nan 8.270 nan 0.000 0.424 91 P HA -0.131 nan 4.420 nan 0.000 0.226 91 P C 0.252 177.552 177.300 -0.000 0.000 1.153 91 P CA 1.011 64.109 63.100 -0.004 0.000 0.777 91 P CB 0.477 32.175 31.700 -0.003 0.000 0.794 92 E N -0.592 119.613 120.200 0.008 0.000 2.463 92 E HA 0.081 4.432 4.350 0.002 0.000 0.193 92 E C 0.801 177.419 176.600 0.029 0.000 1.041 92 E CA -0.294 56.116 56.400 0.016 0.000 0.879 92 E CB 0.177 29.887 29.700 0.017 0.000 0.997 92 E HN 0.163 nan 8.360 nan 0.000 0.478 93 R N 1.798 122.313 120.500 0.024 0.000 2.196 93 R HA 0.213 4.554 4.340 0.002 0.000 0.340 93 R C -0.808 175.507 176.300 0.024 0.000 1.043 93 R CA -0.250 55.873 56.100 0.039 0.000 0.883 93 R CB 0.687 31.006 30.300 0.031 0.000 1.078 93 R HN -0.131 nan 8.270 nan 0.000 0.462 94 V N 6.394 126.341 119.914 0.054 0.000 2.498 94 V HA 0.162 4.283 4.120 0.002 0.000 0.279 94 V C 0.064 176.147 176.094 -0.019 0.000 1.048 94 V CA -0.679 61.617 62.300 -0.007 0.000 0.967 94 V CB 1.182 33.014 31.823 0.015 0.000 0.988 94 V HN 0.614 nan 8.190 nan 0.000 0.473 95 L N 6.518 127.654 121.223 -0.144 0.000 2.305 95 L HA 0.518 4.859 4.340 0.002 0.000 0.281 95 L C -0.999 175.798 176.870 -0.123 0.000 1.085 95 L CA 0.324 55.110 54.840 -0.090 0.000 0.813 95 L CB 0.569 42.486 42.059 -0.237 0.000 1.157 95 L HN 0.541 nan 8.230 nan 0.000 0.436 96 Y N 4.468 124.939 120.300 0.284 0.000 2.462 96 Y HA 0.509 5.060 4.550 0.002 0.000 0.346 96 Y C -0.607 175.505 175.900 0.354 0.000 0.976 96 Y CA -0.934 57.376 58.100 0.350 0.000 1.044 96 Y CB 1.841 40.461 38.460 0.266 0.000 1.230 96 Y HN 0.470 nan 8.280 nan 0.000 0.455 97 L N 3.373 124.855 121.223 0.432 0.000 2.260 97 L HA 0.735 5.076 4.340 0.002 0.000 0.289 97 L C -0.210 176.788 176.870 0.212 0.000 1.057 97 L CA -0.465 54.556 54.840 0.303 0.000 0.811 97 L CB -0.003 42.135 42.059 0.131 0.000 1.184 97 L HN 0.688 nan 8.230 nan 0.000 0.429 98 A N 5.909 128.866 122.820 0.228 0.000 2.289 98 A HA 0.661 4.982 4.320 0.002 0.000 0.298 98 A C -0.556 177.264 177.584 0.392 0.000 1.208 98 A CA -0.027 52.151 52.037 0.235 0.000 0.845 98 A CB 0.550 19.627 19.000 0.128 0.000 1.125 98 A HN 1.163 nan 8.150 nan 0.000 0.517 99 V N 0.358 120.432 119.914 0.266 0.000 2.925 99 V HA 0.782 4.903 4.120 0.002 0.000 0.311 99 V C -3.201 172.663 176.094 -0.383 0.000 1.104 99 V CA -2.733 59.641 62.300 0.124 0.000 0.954 99 V CB 1.942 33.795 31.823 0.051 0.000 1.022 99 V HN 0.605 nan 8.190 nan 0.000 0.427 100 P HA 0.187 nan 4.420 nan 0.000 0.269 100 P C 0.682 177.795 177.300 -0.311 0.000 1.209 100 P CA -0.207 62.458 63.100 -0.724 0.000 0.776 100 P CB 0.738 32.241 31.700 -0.329 0.000 0.876 101 L N 3.528 124.582 121.223 -0.281 0.000 2.043 101 L HA -0.205 4.136 4.340 0.002 0.000 0.212 101 L C 2.104 178.936 176.870 -0.063 0.000 1.075 101 L CA 2.813 57.562 54.840 -0.153 0.000 0.752 101 L CB -1.839 40.055 42.059 -0.275 0.000 0.891 101 L HN 0.497 nan 8.230 nan 0.000 0.432 102 T N -5.028 109.476 114.554 -0.082 0.000 2.720 102 T HA -0.199 4.152 4.350 0.002 0.000 0.268 102 T C 1.755 176.440 174.700 -0.024 0.000 1.037 102 T CA 1.938 64.010 62.100 -0.047 0.000 1.144 102 T CB -1.217 67.632 68.868 -0.032 0.000 0.864 102 T HN 0.392 nan 8.240 nan 0.000 0.444 103 T N 0.662 115.203 114.554 -0.021 0.000 2.821 103 T HA -0.011 4.340 4.350 0.002 0.000 0.267 103 T C 1.511 176.284 174.700 0.121 0.000 1.046 103 T CA 1.169 63.259 62.100 -0.017 0.000 1.139 103 T CB -0.602 68.200 68.868 -0.109 0.000 0.871 103 T HN 0.510 nan 8.240 nan 0.000 0.454 104 Y N 2.191 122.514 120.300 0.039 0.000 2.181 104 Y HA -0.088 4.462 4.550 0.001 0.000 0.288 104 Y C 2.053 177.985 175.900 0.052 0.000 1.146 104 Y CA 1.281 59.437 58.100 0.093 0.000 1.164 104 Y CB -0.162 38.286 38.460 -0.020 0.000 0.982 104 Y HN 0.053 nan 8.280 nan 0.000 0.515 105 K N -0.775 119.588 120.400 -0.061 0.000 2.432 105 K HA -0.014 4.307 4.320 0.002 0.000 0.196 105 K C 1.599 178.110 176.600 -0.149 0.000 1.038 105 K CA 1.271 57.466 56.287 -0.153 0.000 0.986 105 K CB 0.075 32.535 32.500 -0.066 0.000 0.782 105 K HN 0.538 nan 8.250 nan 0.000 0.485 106 T N -1.844 112.644 114.554 -0.111 0.000 3.571 106 T HA 0.016 4.367 4.350 0.002 0.000 0.217 106 T C 1.531 176.152 174.700 -0.132 0.000 0.925 106 T CA -0.300 61.741 62.100 -0.098 0.000 1.376 106 T CB -0.826 68.011 68.868 -0.052 0.000 1.375 106 T HN 0.029 nan 8.240 nan 0.000 0.404 107 F N 1.891 121.656 119.950 -0.308 0.000 2.091 107 F HA 0.056 4.585 4.527 0.002 0.000 0.299 107 F C 1.644 177.075 175.800 -0.615 0.000 1.103 107 F CA 1.105 58.812 58.000 -0.487 0.000 1.228 107 F CB -0.706 37.885 39.000 -0.681 0.000 0.984 107 F HN 0.167 nan 8.300 nan 0.000 0.477 108 F N 0.058 119.774 119.950 -0.391 0.000 2.802 108 F HA -0.024 4.504 4.527 0.002 0.000 0.300 108 F C 1.952 177.454 175.800 -0.495 0.000 1.168 108 F CA 0.416 58.108 58.000 -0.513 0.000 1.433 108 F CB -0.501 38.303 39.000 -0.328 0.000 1.115 108 F HN 0.057 nan 8.300 nan 0.000 0.582 109 Q N 0.088 119.685 119.800 -0.337 0.000 2.392 109 Q HA 0.198 4.539 4.340 0.002 0.000 0.203 109 Q C 0.680 176.531 176.000 -0.249 0.000 0.917 109 Q CA 0.209 55.844 55.803 -0.280 0.000 0.939 109 Q CB 0.071 28.664 28.738 -0.243 0.000 1.063 109 Q HN 0.365 nan 8.270 nan 0.000 0.516 110 L N 1.489 122.514 121.223 -0.329 0.000 2.461 110 L HA -0.003 4.339 4.340 0.002 0.000 0.272 110 L C 1.228 177.953 176.870 -0.242 0.000 1.197 110 L CA -0.362 54.310 54.840 -0.280 0.000 0.836 110 L CB 0.406 42.256 42.059 -0.347 0.000 1.105 110 L HN -0.068 nan 8.230 nan 0.000 0.477 111 D N 1.228 121.546 120.400 -0.136 0.000 2.117 111 D HA -0.215 4.426 4.640 0.002 0.000 0.197 111 D C 1.608 177.861 176.300 -0.078 0.000 0.987 111 D CA 1.387 55.335 54.000 -0.086 0.000 0.829 111 D CB -0.018 40.764 40.800 -0.030 0.000 0.961 111 D HN 0.518 nan 8.370 nan 0.000 0.460 112 F N 1.568 121.405 119.950 -0.189 0.000 2.060 112 F HA -0.060 4.468 4.527 0.002 0.000 0.295 112 F C -0.976 174.711 175.800 -0.189 0.000 1.120 112 F CA 0.963 58.878 58.000 -0.143 0.000 1.205 112 F CB -1.229 37.708 39.000 -0.105 0.000 0.986 112 F HN -0.015 nan 8.300 nan 0.000 0.470 113 P HA -0.204 nan 4.420 nan 0.000 0.217 113 P C 1.354 178.416 177.300 -0.397 0.000 1.150 113 P CA 1.913 64.557 63.100 -0.760 0.000 0.832 113 P CB -0.260 30.537 31.700 -1.506 0.000 0.787 114 K N 0.068 120.287 120.400 -0.303 0.000 2.063 114 K HA -0.180 4.141 4.320 0.002 0.000 0.208 114 K C 1.235 177.761 176.600 -0.123 0.000 1.048 114 K CA 1.083 57.282 56.287 -0.146 0.000 0.928 114 K CB -0.284 32.133 32.500 -0.140 0.000 0.713 114 K HN 0.008 nan 8.250 nan 0.000 0.442 118 A N 1.275 124.090 122.820 -0.008 0.000 1.877 118 A HA -0.149 4.172 4.320 0.002 0.000 0.216 118 A C 1.941 179.525 177.584 0.000 0.000 1.186 118 A CA 2.047 54.080 52.037 -0.007 0.000 0.620 118 A CB -0.541 18.451 19.000 -0.014 0.000 0.822 118 A HN 0.545 nan 8.150 nan 0.000 0.443 119 E N -0.055 120.143 120.200 -0.004 0.000 2.153 119 E HA -0.136 4.215 4.350 0.002 0.000 0.194 119 E C 0.741 177.354 176.600 0.021 0.000 0.988 119 E CA 1.060 57.464 56.400 0.006 0.000 0.811 119 E CB -0.148 29.551 29.700 -0.001 0.000 0.746 119 E HN 0.563 nan 8.360 nan 0.000 0.466 120 N N 0.630 119.346 118.700 0.027 0.000 2.235 120 N HA -0.001 4.740 4.740 0.002 0.000 0.209 120 N C -0.522 175.027 175.510 0.066 0.000 1.122 120 N CA 0.127 53.208 53.050 0.052 0.000 0.845 120 N CB 0.892 39.414 38.487 0.058 0.000 1.004 120 N HN -0.020 nan 8.380 nan 0.000 0.499 121 Q N -0.316 119.506 119.800 0.037 0.000 2.453 121 Q HA -0.122 4.219 4.340 0.002 0.000 0.294 121 Q C -0.793 175.223 176.000 0.027 0.000 1.295 121 Q CA 0.355 56.182 55.803 0.040 0.000 0.853 121 Q CB -1.994 26.782 28.738 0.063 0.000 1.193 121 Q HN 0.110 nan 8.270 nan 0.000 0.461 122 V N 0.570 120.421 119.914 -0.105 0.000 2.470 122 V HA 0.122 4.243 4.120 0.002 0.000 0.276 122 V C 0.996 176.940 176.094 -0.250 0.000 1.040 122 V CA 0.059 62.093 62.300 -0.443 0.000 1.008 122 V CB 1.136 32.603 31.823 -0.593 0.000 0.990 122 V HN 0.221 nan 8.190 nan 0.000 0.477 126 I N 5.394 125.774 120.570 -0.318 0.000 2.315 126 I HA 0.321 4.492 4.170 0.002 0.000 0.291 126 I C -0.302 175.769 176.117 -0.077 0.000 1.006 126 I CA -0.210 60.958 61.300 -0.220 0.000 1.265 126 I CB 0.555 38.358 38.000 -0.330 0.000 1.387 126 I HN 0.480 nan 8.210 nan 0.000 0.475 127 Y N 3.085 123.317 120.300 -0.114 0.000 2.446 127 Y HA 0.580 5.131 4.550 0.001 0.000 0.345 127 Y C -0.374 175.513 175.900 -0.021 0.000 0.984 127 Y CA -1.393 56.661 58.100 -0.076 0.000 1.058 127 Y CB 1.133 39.541 38.460 -0.086 0.000 1.220 127 Y HN 0.542 nan 8.280 nan 0.000 0.455 128 D N 3.078 123.531 120.400 0.088 0.000 2.280 128 D HA 0.180 4.821 4.640 0.002 0.000 0.243 128 D C 0.560 176.921 176.300 0.102 0.000 1.129 128 D CA -0.094 53.909 54.000 0.005 0.000 0.848 128 D CB 2.110 42.902 40.800 -0.014 0.000 1.107 128 D HN 0.619 nan 8.370 nan 0.000 0.471 129 V N 4.581 124.540 119.914 0.076 0.000 2.307 129 V HA -0.182 3.939 4.120 0.002 0.000 0.245 129 V C 2.438 178.559 176.094 0.044 0.000 1.045 129 V CA 1.536 63.912 62.300 0.126 0.000 1.024 129 V CB -0.515 31.387 31.823 0.131 0.000 0.651 129 V HN 0.696 nan 8.190 nan 0.000 0.449 130 E N -0.219 119.991 120.200 0.017 0.000 2.058 130 E HA -0.271 4.080 4.350 0.002 0.000 0.194 130 E C 2.079 178.682 176.600 0.005 0.000 0.997 130 E CA 1.440 57.841 56.400 0.001 0.000 0.801 130 E CB 0.024 29.720 29.700 -0.006 0.000 0.746 130 E HN 0.514 nan 8.360 nan 0.000 0.450 131 Q N -0.157 119.652 119.800 0.015 0.000 2.356 131 Q HA 0.041 4.382 4.340 0.002 0.000 0.205 131 Q C -0.420 175.597 176.000 0.029 0.000 0.901 131 Q CA 0.268 56.082 55.803 0.019 0.000 0.938 131 Q CB 0.713 29.464 28.738 0.022 0.000 1.081 131 Q HN 0.341 nan 8.270 nan 0.000 0.517 132 E N 0.063 120.291 120.200 0.045 0.000 2.246 132 E HA -0.148 4.203 4.350 0.002 0.000 0.211 132 E C -0.495 176.132 176.600 0.046 0.000 1.278 132 E CA 0.412 56.841 56.400 0.049 0.000 0.694 132 E CB -2.146 27.562 29.700 0.013 0.000 1.166 132 E HN 0.182 nan 8.360 nan 0.000 0.370 133 V N -2.765 117.190 119.914 0.068 0.000 3.007 133 V HA 0.658 4.779 4.120 0.002 0.000 0.311 133 V C 0.274 176.405 176.094 0.063 0.000 1.120 133 V CA -1.234 61.102 62.300 0.060 0.000 0.980 133 V CB 2.160 34.023 31.823 0.067 0.000 1.033 133 V HN 0.226 nan 8.190 nan 0.000 0.429 134 I N 3.000 123.577 120.570 0.013 0.000 2.452 134 I HA 0.217 4.388 4.170 0.002 0.000 0.287 134 I C 0.620 176.734 176.117 -0.005 0.000 1.079 134 I CA 0.089 61.340 61.300 -0.082 0.000 1.387 134 I CB 1.074 38.938 38.000 -0.226 0.000 1.404 134 I HN 0.870 nan 8.210 nan 0.000 0.522 135 F N 5.806 125.655 119.950 -0.169 0.000 2.437 135 F HA 0.211 4.739 4.527 0.002 0.000 0.288 135 F C 0.726 176.432 175.800 -0.157 0.000 1.085 135 F CA 0.507 58.430 58.000 -0.129 0.000 1.430 135 F CB 0.401 39.326 39.000 -0.126 0.000 1.120 135 F HN 0.471 nan 8.300 nan 0.000 0.556 136 Q N -0.665 118.882 119.800 -0.421 0.000 2.438 136 Q HA 0.211 4.552 4.340 0.002 0.000 0.272 136 Q C -2.202 173.560 176.000 -0.397 0.000 0.994 136 Q CA -0.646 54.874 55.803 -0.470 0.000 0.887 136 Q CB 1.140 29.521 28.738 -0.594 0.000 1.432 136 Q HN 0.162 nan 8.270 nan 0.000 0.392 137 W N 4.080 125.275 121.300 -0.176 0.000 2.433 137 W HA 0.624 5.285 4.660 0.002 0.000 0.315 137 W C -0.341 176.139 176.519 -0.065 0.000 1.087 137 W CA -0.369 56.905 57.345 -0.118 0.000 1.205 137 W CB 0.983 30.381 29.460 -0.102 0.000 1.288 137 W HN 0.389 nan 8.180 nan 0.000 0.504 138 I N 5.351 126.054 120.570 0.221 0.000 2.406 138 I HA 0.297 4.468 4.170 0.002 0.000 0.290 138 I C -0.374 175.859 176.117 0.193 0.000 0.999 138 I CA -0.749 60.632 61.300 0.135 0.000 1.124 138 I CB 1.233 39.250 38.000 0.029 0.000 1.289 138 I HN 0.570 nan 8.210 nan 0.000 0.441 139 N N 0.000 118.783 118.700 0.138 0.000 1.763 139 N HA 0.000 4.741 4.740 0.002 0.000 0.220 139 N CA 0.000 53.109 53.050 0.099 0.000 0.885 139 N CB 0.000 38.522 38.487 0.057 0.000 1.341 139 N HN 0.000 nan 8.380 nan 0.000 0.667