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 2fg1_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXEILYIKG DATAPIGSGV KVITHICNDI GGWGKGFVLA LSKKWKXPEE DATA SEQUENCE AYRQWYKSQE EFTLGAVQFV NVENKLYVAN XIGQHGIYKD SKGLPPIRYD DATA SEQUENCE AVRQCLKEVA LFTIAHKASV HXPRIGCGLA GGKWELXEQI IKEELITKEI DATA SEQUENCE AVTVYDL 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.512 175.510 0.003 0.000 1.280 -1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 -1 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 I N 3.088 123.633 120.570 -0.042 0.000 2.683 3 I HA -0.027 4.140 4.170 -0.004 0.000 0.286 3 I C 0.169 176.162 176.117 -0.206 0.000 1.175 3 I CA 0.224 61.427 61.300 -0.160 0.000 1.429 3 I CB 0.098 37.965 38.000 -0.221 0.000 1.371 3 I HN 0.334 nan 8.210 nan 0.000 0.569 4 L N 8.834 129.893 121.223 -0.273 0.000 2.275 4 L HA 0.393 4.730 4.340 -0.004 0.000 0.288 4 L C -1.241 175.402 176.870 -0.378 0.000 1.046 4 L CA 0.005 54.717 54.840 -0.214 0.000 0.805 4 L CB 0.565 42.532 42.059 -0.153 0.000 1.193 4 L HN 0.260 nan 8.230 nan 0.000 0.426 5 Y N 6.165 126.419 120.300 -0.076 0.000 2.335 5 Y HA 0.656 5.203 4.550 -0.005 0.000 0.338 5 Y C 0.239 176.058 175.900 -0.135 0.000 0.977 5 Y CA -0.603 57.428 58.100 -0.113 0.000 1.114 5 Y CB 1.308 39.723 38.460 -0.075 0.000 1.182 5 Y HN 0.595 nan 8.280 nan 0.000 0.463 6 I N -1.105 119.424 120.570 -0.068 0.000 3.074 6 I HA 0.635 4.803 4.170 -0.004 0.000 0.310 6 I C -1.243 174.847 176.117 -0.044 0.000 1.153 6 I CA -1.647 59.607 61.300 -0.078 0.000 0.993 6 I CB 2.295 40.206 38.000 -0.149 0.000 1.237 6 I HN 0.303 nan 8.210 nan 0.000 0.443 7 K N 1.969 122.370 120.400 0.002 0.000 2.326 7 K HA 0.662 4.980 4.320 -0.004 0.000 0.275 7 K C 0.156 176.822 176.600 0.110 0.000 1.018 7 K CA 0.309 56.622 56.287 0.044 0.000 0.962 7 K CB 0.943 33.464 32.500 0.036 0.000 0.953 7 K HN 1.009 nan 8.250 nan 0.000 0.475 8 G N 1.275 110.176 108.800 0.169 0.000 2.339 8 G HA2 -0.043 3.915 3.960 -0.004 0.000 0.275 8 G HA3 -0.043 3.915 3.960 -0.004 0.000 0.275 8 G C -1.997 173.064 174.900 0.269 0.000 1.323 8 G CA -0.753 44.493 45.100 0.244 0.000 0.927 8 G HN 0.572 nan 8.290 nan 0.000 0.486 9 D N -0.129 120.390 120.400 0.197 0.000 2.549 9 D HA 0.660 5.297 4.640 -0.004 0.000 0.251 9 D C 1.080 177.239 176.300 -0.236 0.000 1.153 9 D CA 0.354 54.383 54.000 0.049 0.000 0.861 9 D CB 1.497 42.303 40.800 0.009 0.000 1.207 9 D HN 0.891 nan 8.370 nan 0.000 0.543 10 A N 2.665 125.305 122.820 -0.299 0.000 2.125 10 A HA -0.101 4.217 4.320 -0.004 0.000 0.219 10 A C 1.782 179.264 177.584 -0.170 0.000 1.156 10 A CA 1.838 53.471 52.037 -0.673 0.000 0.671 10 A CB -0.652 18.195 19.000 -0.254 0.000 0.794 10 A HN 0.657 nan 8.150 nan 0.000 0.459 11 T N -3.701 110.862 114.554 0.015 0.000 3.118 11 T HA 0.403 4.751 4.350 -0.004 0.000 0.260 11 T C 0.705 175.400 174.700 -0.009 0.000 1.139 11 T CA 0.790 62.920 62.100 0.051 0.000 1.085 11 T CB -0.128 68.639 68.868 -0.167 0.000 0.934 11 T HN 0.694 nan 8.240 nan 0.000 0.518 12 A N 3.005 125.770 122.820 -0.092 0.000 3.165 12 A HA 0.580 4.898 4.320 -0.004 0.000 0.331 12 A C -2.591 174.959 177.584 -0.056 0.000 1.034 12 A CA -1.565 50.443 52.037 -0.049 0.000 0.906 12 A CB 0.421 19.398 19.000 -0.038 0.000 1.054 12 A HN 0.366 nan 8.150 nan 0.000 0.484 13 P HA 0.328 nan 4.420 nan 0.000 0.275 13 P C 0.272 177.587 177.300 0.025 0.000 1.228 13 P CA -0.051 62.979 63.100 -0.117 0.000 0.786 13 P CB 0.927 32.350 31.700 -0.460 0.000 0.927 14 I N -1.422 119.298 120.570 0.250 0.000 3.079 14 I HA 0.653 4.821 4.170 -0.004 0.000 0.295 14 I C 0.778 176.990 176.117 0.160 0.000 1.094 14 I CA -0.106 61.316 61.300 0.204 0.000 1.295 14 I CB -0.089 38.052 38.000 0.235 0.000 1.443 14 I HN 0.711 nan 8.210 nan 0.000 0.607 15 G N 2.720 111.595 108.800 0.125 0.000 2.632 15 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.224 15 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.224 15 G C -0.352 174.601 174.900 0.089 0.000 1.341 15 G CA -0.071 45.100 45.100 0.117 0.000 0.880 15 G HN 1.548 nan 8.290 nan 0.000 0.566 16 S N -1.083 114.673 115.700 0.093 0.000 2.745 16 S HA 1.028 5.496 4.470 -0.004 0.000 0.306 16 S C 0.914 175.566 174.600 0.088 0.000 1.137 16 S CA 0.583 58.827 58.200 0.074 0.000 0.900 16 S CB 1.500 64.736 63.200 0.061 0.000 1.176 16 S HN 3.072 nan 8.310 nan 0.000 0.520 17 G N -0.577 108.268 108.800 0.075 0.000 2.693 17 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.226 17 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.226 17 G C -0.597 174.364 174.900 0.102 0.000 1.354 17 G CA -0.488 44.663 45.100 0.085 0.000 0.873 17 G HN 1.585 nan 8.290 nan 0.000 0.562 18 V N 1.118 121.107 119.914 0.125 0.000 2.614 18 V HA 0.496 4.613 4.120 -0.004 0.000 0.291 18 V C 0.689 176.901 176.094 0.197 0.000 1.049 18 V CA 0.518 62.918 62.300 0.166 0.000 1.038 18 V CB 1.118 33.060 31.823 0.198 0.000 0.980 18 V HN 0.732 nan 8.190 nan 0.000 0.481 19 K N 3.277 123.803 120.400 0.211 0.000 2.422 19 K HA 0.763 5.081 4.320 -0.004 0.000 0.251 19 K C -1.635 175.143 176.600 0.297 0.000 0.933 19 K CA -0.775 55.659 56.287 0.244 0.000 0.798 19 K CB 2.663 35.193 32.500 0.050 0.000 1.238 19 K HN 0.382 nan 8.250 nan 0.000 0.428 20 V N 3.853 123.978 119.914 0.351 0.000 2.407 20 V HA 0.380 4.498 4.120 -0.004 0.000 0.291 20 V C -0.406 175.865 176.094 0.295 0.000 1.018 20 V CA -0.796 61.693 62.300 0.316 0.000 0.842 20 V CB 1.319 33.329 31.823 0.312 0.000 0.996 20 V HN 0.650 nan 8.190 nan 0.000 0.426 21 I N 4.966 125.676 120.570 0.233 0.000 2.312 21 I HA 0.356 4.523 4.170 -0.004 0.000 0.291 21 I C 0.639 176.893 176.117 0.229 0.000 1.031 21 I CA 0.116 61.559 61.300 0.238 0.000 1.293 21 I CB 1.511 39.652 38.000 0.235 0.000 1.403 21 I HN 0.729 nan 8.210 nan 0.000 0.484 22 T N 2.530 117.195 114.554 0.186 0.000 2.824 22 T HA 0.679 5.026 4.350 -0.004 0.000 0.280 22 T C -0.606 174.185 174.700 0.151 0.000 0.995 22 T CA -0.725 61.465 62.100 0.150 0.000 1.009 22 T CB 1.243 70.163 68.868 0.088 0.000 0.955 22 T HN 0.796 nan 8.240 nan 0.000 0.452 23 H N 0.292 119.349 119.070 -0.021 0.000 3.008 23 H HA 0.679 5.233 4.556 -0.003 0.000 0.354 23 H C -1.496 173.799 175.328 -0.055 0.000 1.252 23 H CA -1.458 54.544 56.048 -0.078 0.000 1.117 23 H CB 1.152 30.904 29.762 -0.016 0.000 1.857 23 H HN 0.589 nan 8.280 nan 0.000 0.547 24 I N 2.229 122.662 120.570 -0.228 0.000 2.315 24 I HA 0.264 4.431 4.170 -0.004 0.000 0.291 24 I C -0.309 175.626 176.117 -0.303 0.000 1.006 24 I CA -0.527 60.626 61.300 -0.245 0.000 1.265 24 I CB 0.729 38.651 38.000 -0.130 0.000 1.387 24 I HN 0.545 nan 8.210 nan 0.000 0.475 25 C N 4.890 123.996 119.300 -0.323 0.000 2.358 25 C HA 0.407 4.865 4.460 -0.004 0.000 0.354 25 C C 0.418 175.330 174.990 -0.131 0.000 1.183 25 C CA -0.704 58.154 59.018 -0.268 0.000 2.150 25 C CB 0.986 28.572 27.740 -0.258 0.000 2.361 25 C HN 0.860 nan 8.230 nan 0.000 0.535 26 N N 0.141 118.809 118.700 -0.053 0.000 2.434 26 N HA 0.352 5.090 4.740 -0.004 0.000 0.266 26 N C -0.177 175.378 175.510 0.075 0.000 1.223 26 N CA -0.436 52.610 53.050 -0.006 0.000 0.972 26 N CB 0.370 38.842 38.487 -0.025 0.000 1.207 26 N HN 0.702 nan 8.380 nan 0.000 0.525 27 D N -1.006 119.422 120.400 0.046 0.000 2.358 27 D HA 0.015 4.653 4.640 -0.004 0.000 0.224 27 D C 0.812 177.317 176.300 0.342 0.000 1.123 27 D CA -0.192 53.867 54.000 0.098 0.000 0.833 27 D CB -0.694 40.137 40.800 0.052 0.000 0.946 27 D HN 0.760 nan 8.370 nan 0.000 0.505 28 I N -5.320 115.386 120.570 0.228 0.000 4.081 28 I HA 0.552 4.720 4.170 -0.004 0.000 0.333 28 I C 1.220 177.140 176.117 -0.328 0.000 1.413 28 I CA -0.166 61.182 61.300 0.081 0.000 1.110 28 I CB 0.574 38.568 38.000 -0.009 0.000 1.082 28 I HN -0.016 nan 8.210 nan 0.000 0.402 29 G N 1.209 109.922 108.800 -0.146 0.000 2.143 29 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.249 29 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.249 29 G C 0.580 175.501 174.900 0.035 0.000 0.981 29 G CA -0.183 44.639 45.100 -0.464 0.000 0.665 29 G HN 0.896 nan 8.290 nan 0.000 0.528 30 G N -0.743 108.139 108.800 0.138 0.000 2.380 30 G HA2 0.422 4.380 3.960 -0.004 0.000 0.262 30 G HA3 0.422 4.380 3.960 -0.004 0.000 0.262 30 G C -0.207 174.860 174.900 0.279 0.000 1.243 30 G CA -0.037 45.143 45.100 0.132 0.000 0.865 30 G HN 0.748 nan 8.290 nan 0.000 0.513 31 W N 3.023 124.341 121.300 0.030 0.000 2.409 31 W HA 0.481 5.139 4.660 -0.005 0.000 0.285 31 W C -0.017 176.495 176.519 -0.011 0.000 1.030 31 W CA -0.810 56.531 57.345 -0.007 0.000 1.330 31 W CB 1.252 30.736 29.460 0.041 0.000 1.236 31 W HN 0.778 nan 8.180 nan 0.000 0.341 32 G N 2.872 111.691 108.800 0.031 0.000 3.912 32 G HA2 0.154 4.112 3.960 -0.004 0.000 0.203 32 G HA3 0.154 4.112 3.960 -0.004 0.000 0.203 32 G C -0.617 174.257 174.900 -0.043 0.000 1.112 32 G CA -0.300 44.821 45.100 0.034 0.000 0.871 32 G HN 0.072 nan 8.290 nan 0.000 0.549 33 K N 0.192 120.524 120.400 -0.114 0.000 2.468 33 K HA 0.647 4.965 4.320 -0.004 0.000 0.252 33 K C 0.621 177.146 176.600 -0.124 0.000 0.932 33 K CA -0.017 56.212 56.287 -0.097 0.000 0.794 33 K CB 2.819 35.269 32.500 -0.085 0.000 1.241 33 K HN 0.650 nan 8.250 nan 0.000 0.428 34 G N 1.969 110.719 108.800 -0.084 0.000 2.498 34 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.251 34 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.251 34 G C 0.434 175.301 174.900 -0.055 0.000 1.170 34 G CA 0.373 45.445 45.100 -0.047 0.000 0.944 34 G HN 0.552 nan 8.290 nan 0.000 0.567 35 F N 2.077 121.928 119.950 -0.166 0.000 2.202 35 F HA -0.053 4.472 4.527 -0.004 0.000 0.301 35 F C 2.945 178.572 175.800 -0.289 0.000 1.082 35 F CA 3.060 60.950 58.000 -0.183 0.000 1.313 35 F CB -0.422 38.493 39.000 -0.142 0.000 1.024 35 F HN 0.780 nan 8.300 nan 0.000 0.495 36 V N -1.092 118.551 119.914 -0.452 0.000 2.568 36 V HA -0.274 3.844 4.120 -0.004 0.000 0.253 36 V C 2.197 178.035 176.094 -0.426 0.000 1.072 36 V CA 1.991 63.801 62.300 -0.817 0.000 1.084 36 V CB -1.261 29.551 31.823 -1.685 0.000 0.676 36 V HN 0.449 nan 8.190 nan 0.000 0.469 37 L N 0.542 121.586 121.223 -0.299 0.000 2.109 37 L HA 0.016 4.354 4.340 -0.004 0.000 0.207 37 L C 3.037 179.787 176.870 -0.200 0.000 1.086 37 L CA 1.442 56.192 54.840 -0.150 0.000 0.760 37 L CB -0.923 41.071 42.059 -0.108 0.000 0.910 37 L HN 0.414 nan 8.230 nan 0.000 0.437 38 A N 0.348 122.964 122.820 -0.340 0.000 1.902 38 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 38 A C 2.281 179.599 177.584 -0.443 0.000 1.181 38 A CA 1.273 53.072 52.037 -0.398 0.000 0.623 38 A CB -0.621 18.092 19.000 -0.479 0.000 0.818 38 A HN 0.317 nan 8.150 nan 0.000 0.443 39 L N -0.522 120.373 121.223 -0.547 0.000 1.989 39 L HA -0.181 4.157 4.340 -0.004 0.000 0.211 39 L C 2.805 179.663 176.870 -0.021 0.000 1.071 39 L CA 1.697 56.391 54.840 -0.244 0.000 0.749 39 L CB -0.396 41.569 42.059 -0.156 0.000 0.890 39 L HN 0.320 nan 8.230 nan 0.000 0.431 40 S N -0.768 114.969 115.700 0.062 0.000 2.453 40 S HA -0.126 4.342 4.470 -0.004 0.000 0.231 40 S C 1.804 176.391 174.600 -0.021 0.000 1.005 40 S CA 0.885 59.152 58.200 0.112 0.000 0.949 40 S CB -0.064 63.277 63.200 0.236 0.000 0.774 40 S HN 0.312 nan 8.310 nan 0.000 0.510 41 K N 0.771 121.107 120.400 -0.106 0.000 2.362 41 K HA 0.039 4.356 4.320 -0.004 0.000 0.200 41 K C 1.901 178.357 176.600 -0.240 0.000 1.046 41 K CA 0.797 56.995 56.287 -0.149 0.000 0.952 41 K CB 0.108 32.513 32.500 -0.160 0.000 0.753 41 K HN 0.228 nan 8.250 nan 0.000 0.466 42 K N -1.267 118.910 120.400 -0.370 0.000 2.286 42 K HA 0.070 4.387 4.320 -0.004 0.000 0.203 42 K C -0.013 176.233 176.600 -0.590 0.000 1.078 42 K CA 0.376 56.256 56.287 -0.678 0.000 0.957 42 K CB 0.648 32.368 32.500 -1.299 0.000 1.018 42 K HN -0.006 nan 8.250 nan 0.000 0.484 43 W N 2.297 123.573 121.300 -0.041 0.000 2.839 43 W HA 0.380 5.040 4.660 -0.000 0.000 0.334 43 W C -0.097 176.409 176.519 -0.022 0.000 1.064 43 W CA -1.096 56.231 57.345 -0.030 0.000 1.236 43 W CB 1.160 30.604 29.460 -0.027 0.000 1.405 43 W HN -0.217 nan 8.180 nan 0.000 0.478 47 E N 0.715 120.589 120.200 -0.542 0.000 2.051 47 E HA -0.243 4.105 4.350 -0.004 0.000 0.192 47 E C 1.754 178.032 176.600 -0.537 0.000 0.991 47 E CA 1.678 57.311 56.400 -1.278 0.000 0.799 47 E CB 0.210 29.256 29.700 -1.090 0.000 0.748 47 E HN 0.306 nan 8.360 nan 0.000 0.449 48 E N 0.530 120.577 120.200 -0.255 0.000 2.077 48 E HA -0.139 4.209 4.350 -0.004 0.000 0.193 48 E C 1.736 178.316 176.600 -0.033 0.000 0.989 48 E CA 1.541 57.872 56.400 -0.115 0.000 0.800 48 E CB -0.372 29.290 29.700 -0.064 0.000 0.746 48 E HN 0.342 nan 8.360 nan 0.000 0.452 49 A N -0.265 122.555 122.820 -0.000 0.000 1.902 49 A HA -0.189 4.128 4.320 -0.004 0.000 0.217 49 A C 2.262 179.971 177.584 0.209 0.000 1.181 49 A CA 1.648 53.731 52.037 0.076 0.000 0.623 49 A CB -1.107 17.933 19.000 0.066 0.000 0.818 49 A HN 0.553 nan 8.150 nan 0.000 0.443 50 Y N 0.488 120.849 120.300 0.102 0.000 2.181 50 Y HA -0.174 4.374 4.550 -0.003 0.000 0.288 50 Y C 2.492 178.552 175.900 0.268 0.000 1.146 50 Y CA 2.002 60.301 58.100 0.331 0.000 1.164 50 Y CB -0.237 38.371 38.460 0.247 0.000 0.982 50 Y HN 0.226 nan 8.280 nan 0.000 0.515 51 R N -0.067 120.469 120.500 0.061 0.000 2.096 51 R HA -0.168 4.170 4.340 -0.004 0.000 0.235 51 R C 2.274 178.564 176.300 -0.018 0.000 1.127 51 R CA 1.730 57.808 56.100 -0.037 0.000 0.968 51 R CB -0.335 29.952 30.300 -0.022 0.000 0.861 51 R HN 0.541 nan 8.270 nan 0.000 0.440 52 Q N -0.658 119.161 119.800 0.032 0.000 2.119 52 Q HA -0.197 4.141 4.340 -0.004 0.000 0.201 52 Q C 1.796 177.850 176.000 0.091 0.000 0.972 52 Q CA 1.100 56.928 55.803 0.042 0.000 0.847 52 Q CB -0.173 28.593 28.738 0.047 0.000 0.903 52 Q HN 0.387 nan 8.270 nan 0.000 0.433 53 W N 0.796 122.053 121.300 -0.073 0.000 2.335 53 W HA -0.271 4.386 4.660 -0.005 0.000 0.311 53 W C 2.021 178.374 176.519 -0.277 0.000 1.213 53 W CA 1.410 58.737 57.345 -0.029 0.000 1.274 53 W CB -0.952 28.602 29.460 0.157 0.000 1.148 53 W HN 0.199 nan 8.180 nan 0.000 0.498 54 Y N 1.560 121.423 120.300 -0.728 0.000 2.128 54 Y HA -0.259 4.289 4.550 -0.004 0.000 0.284 54 Y C 2.389 177.856 175.900 -0.722 0.000 1.154 54 Y CA 3.006 60.230 58.100 -1.461 0.000 1.149 54 Y CB -0.639 37.106 38.460 -1.191 0.000 0.976 54 Y HN -0.085 nan 8.280 nan 0.000 0.505 55 K N -0.250 119.871 120.400 -0.465 0.000 2.148 55 K HA -0.125 4.192 4.320 -0.004 0.000 0.204 55 K C 2.382 178.807 176.600 -0.292 0.000 1.050 55 K CA 1.353 57.411 56.287 -0.381 0.000 0.942 55 K CB -0.264 32.148 32.500 -0.147 0.000 0.724 55 K HN 0.483 nan 8.250 nan 0.000 0.446 56 S N 0.563 116.160 115.700 -0.171 0.000 2.402 56 S HA -0.157 4.310 4.470 -0.004 0.000 0.229 56 S C 0.896 175.445 174.600 -0.085 0.000 1.021 56 S CA 0.558 58.721 58.200 -0.062 0.000 0.974 56 S CB -0.058 63.184 63.200 0.070 0.000 0.800 56 S HN 0.197 nan 8.310 nan 0.000 0.484 57 Q N 0.156 119.848 119.800 -0.180 0.000 2.461 57 Q HA -0.189 4.148 4.340 -0.004 0.000 0.264 57 Q C -0.319 175.717 176.000 0.060 0.000 1.085 57 Q CA 1.327 57.052 55.803 -0.129 0.000 1.006 57 Q CB -1.891 26.730 28.738 -0.195 0.000 1.437 57 Q HN 0.918 nan 8.270 nan 0.000 0.514 58 E N 1.336 121.648 120.200 0.186 0.000 2.044 58 E HA 0.177 4.524 4.350 -0.004 0.000 0.282 58 E C -0.229 176.617 176.600 0.409 0.000 1.031 58 E CA 0.015 56.557 56.400 0.237 0.000 0.824 58 E CB 0.267 30.088 29.700 0.202 0.000 1.076 58 E HN 0.152 nan 8.360 nan 0.000 0.395 59 E N 3.159 123.532 120.200 0.288 0.000 2.328 59 E HA -0.286 4.061 4.350 -0.004 0.000 0.233 59 E C -0.793 176.060 176.600 0.422 0.000 1.219 59 E CA 0.364 56.950 56.400 0.310 0.000 0.717 59 E CB -1.398 28.470 29.700 0.281 0.000 1.210 59 E HN 0.471 nan 8.360 nan 0.000 0.381 60 F N 1.767 121.741 119.950 0.040 0.000 2.573 60 F HA 0.142 4.666 4.527 -0.004 0.000 0.349 60 F C 0.569 176.239 175.800 -0.217 0.000 1.213 60 F CA 0.449 58.217 58.000 -0.386 0.000 1.300 60 F CB 0.293 38.939 39.000 -0.590 0.000 1.661 60 F HN -0.064 nan 8.300 nan 0.000 0.616 61 T N 1.198 115.598 114.554 -0.257 0.000 2.903 61 T HA 0.509 4.857 4.350 -0.004 0.000 0.299 61 T C -0.381 174.220 174.700 -0.166 0.000 1.093 61 T CA -1.020 61.001 62.100 -0.132 0.000 1.002 61 T CB 1.448 70.311 68.868 -0.008 0.000 1.127 61 T HN 0.221 nan 8.240 nan 0.000 0.488 62 L N 2.168 123.325 121.223 -0.111 0.000 2.578 62 L HA 0.345 4.683 4.340 -0.004 0.000 0.279 62 L C 1.691 178.533 176.870 -0.047 0.000 1.227 62 L CA 1.570 56.358 54.840 -0.086 0.000 0.900 62 L CB -0.200 41.823 42.059 -0.059 0.000 1.144 62 L HN 1.286 nan 8.230 nan 0.000 0.496 63 G N 1.893 110.670 108.800 -0.038 0.000 2.213 63 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.236 63 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.236 63 G C 0.301 175.220 174.900 0.031 0.000 0.991 63 G CA -0.081 45.018 45.100 -0.002 0.000 0.629 63 G HN 0.967 nan 8.290 nan 0.000 0.517 64 A N -0.407 122.446 122.820 0.054 0.000 2.286 64 A HA 0.833 5.151 4.320 -0.004 0.000 0.286 64 A C 0.046 177.752 177.584 0.203 0.000 1.097 64 A CA 0.326 52.463 52.037 0.166 0.000 0.821 64 A CB 1.481 20.670 19.000 0.315 0.000 1.076 64 A HN 1.267 nan 8.150 nan 0.000 0.490 65 V N 1.145 121.125 119.914 0.110 0.000 2.760 65 V HA 0.455 4.572 4.120 -0.004 0.000 0.309 65 V C -0.391 175.426 176.094 -0.462 0.000 1.077 65 V CA -0.587 61.617 62.300 -0.161 0.000 0.910 65 V CB 1.685 33.267 31.823 -0.402 0.000 1.008 65 V HN 0.991 nan 8.190 nan 0.000 0.424 66 Q N 2.826 122.244 119.800 -0.637 0.000 2.331 66 Q HA 0.632 4.970 4.340 -0.004 0.000 0.267 66 Q C -1.988 173.658 176.000 -0.590 0.000 1.006 66 Q CA -0.501 54.886 55.803 -0.694 0.000 0.818 66 Q CB 1.557 29.794 28.738 -0.836 0.000 1.276 66 Q HN 0.636 nan 8.270 nan 0.000 0.450 67 F N 2.664 122.454 119.950 -0.267 0.000 2.415 67 F HA 0.483 5.007 4.527 -0.004 0.000 0.348 67 F C -0.363 175.388 175.800 -0.082 0.000 1.119 67 F CA -0.766 57.063 58.000 -0.286 0.000 1.069 67 F CB 1.724 40.311 39.000 -0.689 0.000 1.124 67 F HN 0.198 nan 8.300 nan 0.000 0.472 68 V N 2.847 122.854 119.914 0.154 0.000 2.443 68 V HA 0.259 4.376 4.120 -0.004 0.000 0.293 68 V C -0.436 175.702 176.094 0.073 0.000 1.021 68 V CA -1.140 61.223 62.300 0.106 0.000 0.848 68 V CB 1.662 33.513 31.823 0.046 0.000 0.998 68 V HN 0.702 nan 8.190 nan 0.000 0.424 69 N N 2.942 121.651 118.700 0.016 0.000 2.497 69 N HA 0.284 5.021 4.740 -0.004 0.000 0.268 69 N C 0.691 175.992 175.510 -0.347 0.000 1.171 69 N CA 0.176 53.035 53.050 -0.318 0.000 0.948 69 N CB 1.657 39.970 38.487 -0.291 0.000 1.069 69 N HN 0.543 nan 8.380 nan 0.000 0.460 70 V N -0.804 118.783 119.914 -0.545 0.000 3.359 70 V HA 0.470 4.588 4.120 -0.004 0.000 0.245 70 V C 0.137 175.926 176.094 -0.508 0.000 1.247 70 V CA 0.398 62.286 62.300 -0.687 0.000 1.145 70 V CB -0.031 30.898 31.823 -1.490 0.000 0.906 70 V HN 0.486 nan 8.190 nan 0.000 0.464 71 E N 2.025 121.960 120.200 -0.442 0.000 2.446 71 E HA 0.338 4.685 4.350 -0.004 0.000 0.276 71 E C -0.887 175.562 176.600 -0.252 0.000 0.969 71 E CA -0.684 55.583 56.400 -0.222 0.000 0.800 71 E CB 1.291 30.932 29.700 -0.098 0.000 1.341 71 E HN 0.515 nan 8.360 nan 0.000 0.460 72 N N 0.931 119.547 118.700 -0.140 0.000 2.412 72 N HA -0.108 4.630 4.740 -0.004 0.000 0.258 72 N C -0.159 175.282 175.510 -0.115 0.000 1.236 72 N CA 0.414 53.395 53.050 -0.116 0.000 0.882 72 N CB 0.610 39.072 38.487 -0.043 0.000 1.066 72 N HN 0.545 nan 8.380 nan 0.000 0.465 73 K N -1.696 118.645 120.400 -0.098 0.000 3.274 73 K HA -0.233 4.084 4.320 -0.004 0.000 0.305 73 K C -0.641 175.935 176.600 -0.040 0.000 1.225 73 K CA 0.780 57.077 56.287 0.016 0.000 0.904 73 K CB -1.255 31.278 32.500 0.055 0.000 1.227 73 K HN 0.539 nan 8.250 nan 0.000 0.453 74 L N 0.818 121.871 121.223 -0.284 0.000 2.376 74 L HA 0.480 4.818 4.340 -0.004 0.000 0.275 74 L C -1.064 175.492 176.870 -0.525 0.000 0.987 74 L CA -0.626 54.057 54.840 -0.262 0.000 0.828 74 L CB 1.038 42.955 42.059 -0.235 0.000 1.249 74 L HN 0.059 nan 8.230 nan 0.000 0.409 75 Y N 3.239 123.483 120.300 -0.095 0.000 2.524 75 Y HA 0.755 5.303 4.550 -0.004 0.000 0.344 75 Y C -0.331 175.520 175.900 -0.082 0.000 1.012 75 Y CA -1.014 57.038 58.100 -0.080 0.000 1.068 75 Y CB 2.280 40.759 38.460 0.031 0.000 1.249 75 Y HN 0.249 nan 8.280 nan 0.000 0.468 76 V N 1.900 121.857 119.914 0.072 0.000 2.495 76 V HA 0.724 4.841 4.120 -0.004 0.000 0.298 76 V C -0.503 175.646 176.094 0.092 0.000 1.031 76 V CA -0.961 61.400 62.300 0.102 0.000 0.871 76 V CB 1.467 33.341 31.823 0.086 0.000 0.988 76 V HN 0.850 nan 8.190 nan 0.000 0.432 77 A N 4.568 127.425 122.820 0.063 0.000 2.253 77 A HA 0.637 4.955 4.320 -0.004 0.000 0.316 77 A C 0.077 177.622 177.584 -0.065 0.000 1.327 77 A CA -0.588 51.315 52.037 -0.223 0.000 0.917 77 A CB -0.042 18.766 19.000 -0.321 0.000 1.162 77 A HN 0.778 nan 8.150 nan 0.000 0.535 81 G N 4.861 113.591 108.800 -0.117 0.000 3.651 81 G HA2 0.269 4.227 3.960 -0.004 0.000 0.267 81 G HA3 0.269 4.227 3.960 -0.004 0.000 0.267 81 G C -0.135 174.706 174.900 -0.098 0.000 1.009 81 G CA 0.083 45.124 45.100 -0.098 0.000 0.866 81 G HN 0.558 nan 8.290 nan 0.000 0.488 82 Q N -0.681 119.069 119.800 -0.083 0.000 2.359 82 Q HA 0.508 4.846 4.340 -0.004 0.000 0.274 82 Q C -1.811 174.194 176.000 0.009 0.000 1.074 82 Q CA -1.016 54.752 55.803 -0.058 0.000 0.810 82 Q CB 1.755 30.439 28.738 -0.090 0.000 1.342 82 Q HN 0.117 nan 8.270 nan 0.000 0.427 83 H N 1.384 120.411 119.070 -0.071 0.000 2.640 83 H HA 0.547 5.101 4.556 -0.004 0.000 0.297 83 H C 0.499 175.810 175.328 -0.029 0.000 1.073 83 H CA 1.534 57.558 56.048 -0.040 0.000 1.305 83 H CB 0.672 30.416 29.762 -0.029 0.000 1.404 83 H HN 1.044 nan 8.280 nan 0.000 0.459 84 G N 3.622 112.218 108.800 -0.340 0.000 2.697 84 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.240 84 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.240 84 G C 0.809 175.588 174.900 -0.201 0.000 1.346 84 G CA 0.211 45.139 45.100 -0.287 0.000 0.887 84 G HN 1.018 nan 8.290 nan 0.000 0.569 85 I N -3.907 116.511 120.570 -0.254 0.000 4.288 85 I HA 0.526 4.693 4.170 -0.004 0.000 0.331 85 I C 0.305 176.072 176.117 -0.583 0.000 1.322 85 I CA -0.413 60.633 61.300 -0.423 0.000 1.149 85 I CB 0.338 38.018 38.000 -0.534 0.000 1.112 85 I HN 0.345 nan 8.210 nan 0.000 0.403 86 Y N 1.747 122.016 120.300 -0.053 0.000 2.598 86 Y HA 0.549 5.097 4.550 -0.004 0.000 0.340 86 Y C 0.201 176.082 175.900 -0.032 0.000 1.038 86 Y CA -1.417 56.662 58.100 -0.035 0.000 1.100 86 Y CB 0.828 39.271 38.460 -0.028 0.000 1.281 86 Y HN -0.191 nan 8.280 nan 0.000 0.488 87 K N 1.542 122.041 120.400 0.165 0.000 2.494 87 K HA 0.007 4.325 4.320 -0.004 0.000 0.273 87 K C -0.334 176.317 176.600 0.085 0.000 0.970 87 K CA -0.083 56.260 56.287 0.093 0.000 0.963 87 K CB 0.159 32.704 32.500 0.075 0.000 0.913 87 K HN 0.668 nan 8.250 nan 0.000 0.502 88 D N 0.212 120.656 120.400 0.073 0.000 2.414 88 D HA -0.060 4.578 4.640 -0.004 0.000 0.259 88 D C 0.912 177.243 176.300 0.052 0.000 1.269 88 D CA -0.160 53.882 54.000 0.071 0.000 1.028 88 D CB 0.276 41.133 40.800 0.095 0.000 1.093 88 D HN 0.410 nan 8.370 nan 0.000 0.545 89 S N -0.557 115.171 115.700 0.046 0.000 2.400 89 S HA -0.265 4.203 4.470 -0.004 0.000 0.232 89 S C 1.265 175.882 174.600 0.028 0.000 1.025 89 S CA 1.297 59.516 58.200 0.032 0.000 0.993 89 S CB -0.729 62.489 63.200 0.030 0.000 0.808 89 S HN 0.696 nan 8.310 nan 0.000 0.478 90 K N 0.527 120.948 120.400 0.034 0.000 2.410 90 K HA 0.531 4.849 4.320 -0.004 0.000 0.200 90 K C 1.183 177.802 176.600 0.031 0.000 1.023 90 K CA 0.261 56.566 56.287 0.029 0.000 1.149 90 K CB -0.166 32.351 32.500 0.029 0.000 0.859 90 K HN 0.450 nan 8.250 nan 0.000 0.514 91 G N 1.498 110.319 108.800 0.036 0.000 2.157 91 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.248 91 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.248 91 G C -0.233 174.693 174.900 0.043 0.000 0.979 91 G CA -0.047 45.075 45.100 0.037 0.000 0.650 91 G HN 0.302 nan 8.290 nan 0.000 0.529 92 L N 2.298 123.550 121.223 0.048 0.000 2.418 92 L HA 0.543 4.880 4.340 -0.004 0.000 0.274 92 L C -1.559 175.342 176.870 0.051 0.000 1.135 92 L CA -1.710 53.160 54.840 0.051 0.000 0.870 92 L CB 0.374 42.465 42.059 0.054 0.000 1.154 92 L HN -0.051 nan 8.230 nan 0.000 0.462 93 P HA 0.141 nan 4.420 nan 0.000 0.270 93 P C -2.218 175.086 177.300 0.008 0.000 1.223 93 P CA -1.053 62.062 63.100 0.025 0.000 0.785 93 P CB 0.041 31.751 31.700 0.017 0.000 0.923 94 P HA -0.093 nan 4.420 nan 0.000 0.218 94 P C 0.674 177.942 177.300 -0.053 0.000 1.148 94 P CA 0.776 63.864 63.100 -0.020 0.000 0.822 94 P CB -0.161 31.501 31.700 -0.062 0.000 0.784 95 I N 0.639 121.136 120.570 -0.122 0.000 2.845 95 I HA -0.075 4.093 4.170 -0.004 0.000 0.296 95 I C 0.421 176.378 176.117 -0.268 0.000 1.216 95 I CA 0.559 61.713 61.300 -0.245 0.000 1.438 95 I CB -0.018 37.742 38.000 -0.400 0.000 1.342 95 I HN -0.153 nan 8.210 nan 0.000 0.577 96 R N 7.236 127.587 120.500 -0.248 0.000 2.412 96 R HA 0.157 4.494 4.340 -0.004 0.000 0.304 96 R C 0.068 176.277 176.300 -0.151 0.000 1.066 96 R CA -0.423 55.580 56.100 -0.161 0.000 0.923 96 R CB 0.469 30.726 30.300 -0.071 0.000 1.156 96 R HN 0.663 nan 8.270 nan 0.000 0.513 97 Y N 1.159 121.449 120.300 -0.017 0.000 2.224 97 Y HA -0.263 4.285 4.550 -0.004 0.000 0.289 97 Y C 2.107 177.990 175.900 -0.028 0.000 1.146 97 Y CA 1.964 60.048 58.100 -0.027 0.000 1.182 97 Y CB 0.066 38.507 38.460 -0.032 0.000 0.983 97 Y HN 0.525 nan 8.280 nan 0.000 0.524 98 D N -0.216 120.259 120.400 0.126 0.000 2.144 98 D HA -0.178 4.460 4.640 -0.004 0.000 0.199 98 D C 2.133 178.449 176.300 0.028 0.000 0.984 98 D CA 1.361 55.397 54.000 0.061 0.000 0.834 98 D CB -0.925 39.899 40.800 0.040 0.000 0.955 98 D HN 0.275 nan 8.370 nan 0.000 0.465 99 A N 0.984 123.808 122.820 0.006 0.000 1.877 99 A HA -0.075 4.243 4.320 -0.004 0.000 0.216 99 A C 2.633 180.210 177.584 -0.012 0.000 1.186 99 A CA 1.805 53.834 52.037 -0.014 0.000 0.620 99 A CB -0.903 18.074 19.000 -0.039 0.000 0.822 99 A HN 0.181 nan 8.150 nan 0.000 0.443 100 V N 0.208 120.113 119.914 -0.014 0.000 2.343 100 V HA -0.277 3.841 4.120 -0.004 0.000 0.247 100 V C 2.648 178.749 176.094 0.012 0.000 1.051 100 V CA 2.324 64.618 62.300 -0.010 0.000 1.036 100 V CB -0.880 30.937 31.823 -0.010 0.000 0.654 100 V HN 0.680 nan 8.190 nan 0.000 0.451 101 R N -0.069 120.448 120.500 0.029 0.000 2.083 101 R HA -0.253 4.085 4.340 -0.004 0.000 0.237 101 R C 2.453 178.768 176.300 0.025 0.000 1.137 101 R CA 2.207 58.323 56.100 0.026 0.000 0.951 101 R CB -0.315 30.002 30.300 0.028 0.000 0.851 101 R HN 0.643 nan 8.270 nan 0.000 0.434 102 Q N -0.111 119.703 119.800 0.023 0.000 2.084 102 Q HA -0.194 4.143 4.340 -0.004 0.000 0.202 102 Q C 2.136 178.157 176.000 0.036 0.000 0.978 102 Q CA 2.064 57.884 55.803 0.028 0.000 0.844 102 Q CB -0.101 28.651 28.738 0.023 0.000 0.898 102 Q HN 0.505 nan 8.270 nan 0.000 0.426 103 C N 0.259 119.572 119.300 0.022 0.000 2.413 103 C HA -0.141 4.317 4.460 -0.004 0.000 0.276 103 C C 2.543 177.558 174.990 0.043 0.000 1.236 103 C CA 0.625 59.654 59.018 0.018 0.000 1.735 103 C CB -1.062 26.667 27.740 -0.017 0.000 2.031 103 C HN 0.555 nan 8.230 nan 0.000 0.474 104 L N 0.364 121.610 121.223 0.039 0.000 2.201 104 L HA -0.134 4.203 4.340 -0.004 0.000 0.212 104 L C 2.617 179.531 176.870 0.074 0.000 1.105 104 L CA 1.309 56.182 54.840 0.055 0.000 0.775 104 L CB -0.563 41.517 42.059 0.035 0.000 0.913 104 L HN 0.403 nan 8.230 nan 0.000 0.440 105 K N 0.000 120.438 120.400 0.064 0.000 2.057 105 K HA -0.246 4.072 4.320 -0.004 0.000 0.207 105 K C 2.036 178.697 176.600 0.102 0.000 1.049 105 K CA 1.573 57.901 56.287 0.068 0.000 0.931 105 K CB -0.053 32.478 32.500 0.052 0.000 0.714 105 K HN 0.311 nan 8.250 nan 0.000 0.440 106 E N 0.588 120.867 120.200 0.132 0.000 2.107 106 E HA -0.134 4.214 4.350 -0.004 0.000 0.191 106 E C 1.885 178.676 176.600 0.318 0.000 0.982 106 E CA 0.685 57.210 56.400 0.207 0.000 0.809 106 E CB 0.253 30.088 29.700 0.225 0.000 0.756 106 E HN 0.002 nan 8.360 nan 0.000 0.459 107 V N 1.315 121.418 119.914 0.315 0.000 2.407 107 V HA -0.282 3.835 4.120 -0.004 0.000 0.248 107 V C 2.430 178.670 176.094 0.243 0.000 1.055 107 V CA 1.753 64.270 62.300 0.362 0.000 1.049 107 V CB -0.764 31.203 31.823 0.240 0.000 0.662 107 V HN 0.420 nan 8.190 nan 0.000 0.455 108 A N -0.040 122.875 122.820 0.158 0.000 1.883 108 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 108 A C 2.213 179.851 177.584 0.090 0.000 1.186 108 A CA 1.964 54.064 52.037 0.105 0.000 0.624 108 A CB -0.556 18.486 19.000 0.070 0.000 0.822 108 A HN 0.509 nan 8.150 nan 0.000 0.444 109 L N -2.292 118.986 121.223 0.091 0.000 2.046 109 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 109 L C 2.506 179.387 176.870 0.019 0.000 1.077 109 L CA 1.702 56.569 54.840 0.046 0.000 0.747 109 L CB -0.584 41.503 42.059 0.048 0.000 0.896 109 L HN 0.511 nan 8.230 nan 0.000 0.432 110 F N 0.719 120.587 119.950 -0.137 0.000 2.102 110 F HA -0.240 4.284 4.527 -0.004 0.000 0.298 110 F C 2.505 178.225 175.800 -0.134 0.000 1.105 110 F CA 2.037 59.863 58.000 -0.290 0.000 1.239 110 F CB -0.250 38.256 39.000 -0.822 0.000 0.991 110 F HN -0.075 nan 8.300 nan 0.000 0.474 111 T N 1.314 115.968 114.554 0.166 0.000 2.746 111 T HA -0.162 4.186 4.350 -0.004 0.000 0.267 111 T C 2.073 176.782 174.700 0.015 0.000 1.039 111 T CA 1.838 64.013 62.100 0.125 0.000 1.142 111 T CB -0.436 68.533 68.868 0.169 0.000 0.866 111 T HN 0.248 nan 8.240 nan 0.000 0.444 112 I N 1.350 121.917 120.570 -0.006 0.000 2.163 112 I HA -0.210 3.958 4.170 -0.004 0.000 0.243 112 I C 2.894 178.950 176.117 -0.101 0.000 1.085 112 I CA 1.241 62.519 61.300 -0.037 0.000 1.347 112 I CB -0.448 37.536 38.000 -0.028 0.000 1.044 112 I HN 0.191 nan 8.210 nan 0.000 0.408 113 A N -0.494 122.219 122.820 -0.177 0.000 1.933 113 A HA -0.222 4.095 4.320 -0.004 0.000 0.218 113 A C 2.068 179.415 177.584 -0.396 0.000 1.175 113 A CA 1.527 53.386 52.037 -0.296 0.000 0.628 113 A CB -0.755 18.010 19.000 -0.392 0.000 0.814 113 A HN 0.471 nan 8.150 nan 0.000 0.444 114 H N -0.866 117.980 119.070 -0.375 0.000 2.539 114 H HA 0.118 4.672 4.556 -0.004 0.000 0.269 114 H C -0.221 175.019 175.328 -0.146 0.000 0.980 114 H CA 0.602 56.452 56.048 -0.330 0.000 1.152 114 H CB 0.100 29.543 29.762 -0.531 0.000 1.407 114 H HN 0.517 nan 8.280 nan 0.000 0.564 115 K N 0.006 120.393 120.400 -0.021 0.000 3.077 115 K HA -0.157 4.160 4.320 -0.004 0.000 0.264 115 K C -0.051 176.585 176.600 0.061 0.000 1.008 115 K CA 0.298 56.592 56.287 0.012 0.000 0.740 115 K CB -1.277 31.224 32.500 0.002 0.000 1.273 115 K HN 0.275 nan 8.250 nan 0.000 0.477 116 A N 0.838 123.708 122.820 0.084 0.000 2.269 116 A HA 0.743 5.060 4.320 -0.004 0.000 0.327 116 A C 0.394 178.060 177.584 0.135 0.000 1.112 116 A CA -0.081 52.037 52.037 0.134 0.000 0.865 116 A CB 1.059 20.160 19.000 0.168 0.000 1.227 116 A HN 0.344 nan 8.150 nan 0.000 0.498 117 S N -0.784 115.027 115.700 0.184 0.000 2.664 117 S HA 0.747 5.214 4.470 -0.004 0.000 0.304 117 S C -0.637 174.074 174.600 0.185 0.000 1.099 117 S CA -0.651 57.639 58.200 0.149 0.000 1.003 117 S CB 1.363 64.665 63.200 0.170 0.000 1.092 117 S HN 0.769 nan 8.310 nan 0.000 0.525 118 V N 2.536 122.453 119.914 0.004 0.000 2.513 118 V HA 0.556 4.674 4.120 -0.004 0.000 0.299 118 V C -0.295 175.652 176.094 -0.245 0.000 1.035 118 V CA -0.459 61.860 62.300 0.032 0.000 0.889 118 V CB 1.259 33.111 31.823 0.049 0.000 0.988 118 V HN 0.950 nan 8.190 nan 0.000 0.440 122 R N 0.598 121.001 120.500 -0.162 0.000 3.206 122 R HA 0.395 4.732 4.340 -0.004 0.000 0.209 122 R C 0.300 176.620 176.300 0.033 0.000 1.632 122 R CA -0.109 55.832 56.100 -0.265 0.000 1.234 122 R CB -2.245 27.825 30.300 -0.383 0.000 1.270 122 R HN 0.368 nan 8.270 nan 0.000 0.665 123 I N 1.372 122.066 120.570 0.207 0.000 2.826 123 I HA -0.098 4.069 4.170 -0.004 0.000 0.295 123 I C 1.485 177.722 176.117 0.200 0.000 1.213 123 I CA 1.934 63.328 61.300 0.156 0.000 1.436 123 I CB 0.630 38.717 38.000 0.146 0.000 1.348 123 I HN 0.888 nan 8.210 nan 0.000 0.570 124 G N 3.881 112.727 108.800 0.077 0.000 2.253 124 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.251 124 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.251 124 G C 0.562 175.507 174.900 0.074 0.000 0.998 124 G CA 0.038 45.167 45.100 0.050 0.000 0.621 124 G HN 0.689 nan 8.290 nan 0.000 0.524 125 C N 1.404 120.771 119.300 0.112 0.000 2.676 125 C HA 0.595 5.053 4.460 -0.004 0.000 0.416 125 C C 1.856 176.867 174.990 0.036 0.000 1.299 125 C CA 1.930 61.001 59.018 0.087 0.000 2.048 125 C CB -0.183 27.589 27.740 0.054 0.000 2.713 125 C HN 2.329 nan 8.230 nan 0.000 0.624 126 G N 3.542 112.362 108.800 0.033 0.000 2.578 126 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.232 126 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.232 126 G C 0.530 175.438 174.900 0.013 0.000 1.176 126 G CA 0.161 45.271 45.100 0.017 0.000 0.968 126 G HN 0.676 nan 8.290 nan 0.000 0.583 127 L N 1.430 122.652 121.223 -0.001 0.000 2.201 127 L HA 0.124 4.462 4.340 -0.004 0.000 0.212 127 L C 3.388 180.246 176.870 -0.021 0.000 1.105 127 L CA 1.818 56.655 54.840 -0.006 0.000 0.775 127 L CB -0.595 41.452 42.059 -0.020 0.000 0.913 127 L HN 0.789 nan 8.230 nan 0.000 0.440 128 A N -0.270 122.528 122.820 -0.036 0.000 2.067 128 A HA 0.030 4.348 4.320 -0.004 0.000 0.219 128 A C 1.856 179.415 177.584 -0.042 0.000 1.158 128 A CA 1.171 53.175 52.037 -0.055 0.000 0.661 128 A CB -0.600 18.357 19.000 -0.072 0.000 0.801 128 A HN 0.544 nan 8.150 nan 0.000 0.452 129 G N -2.171 106.625 108.800 -0.007 0.000 2.136 129 G HA2 -0.003 3.955 3.960 -0.004 0.000 0.242 129 G HA3 -0.003 3.955 3.960 -0.004 0.000 0.242 129 G C 0.650 175.572 174.900 0.037 0.000 0.989 129 G CA 0.333 45.444 45.100 0.019 0.000 0.682 129 G HN 1.421 nan 8.290 nan 0.000 0.522 130 G N -0.300 108.518 108.800 0.030 0.000 2.442 130 G HA2 0.452 4.410 3.960 -0.004 0.000 0.249 130 G HA3 0.452 4.410 3.960 -0.004 0.000 0.249 130 G C 0.090 175.125 174.900 0.225 0.000 1.263 130 G CA 0.152 45.314 45.100 0.103 0.000 0.846 130 G HN 0.455 nan 8.290 nan 0.000 0.555 131 K N 1.964 122.560 120.400 0.328 0.000 2.234 131 K HA 0.063 4.380 4.320 -0.004 0.000 0.277 131 K C 0.737 177.476 176.600 0.231 0.000 1.038 131 K CA -0.963 55.464 56.287 0.235 0.000 0.888 131 K CB 0.646 33.235 32.500 0.148 0.000 1.091 131 K HN 0.785 nan 8.250 nan 0.000 0.467 132 W N 4.658 126.005 121.300 0.078 0.000 2.342 132 W HA -0.226 4.433 4.660 -0.002 0.000 0.297 132 W C 1.180 177.730 176.519 0.052 0.000 1.213 132 W CA 1.797 59.184 57.345 0.070 0.000 1.251 132 W CB 0.329 29.818 29.460 0.049 0.000 1.136 132 W HN 0.898 nan 8.180 nan 0.000 0.526 133 E N 0.485 120.672 120.200 -0.021 0.000 2.049 133 E HA -0.232 4.116 4.350 -0.004 0.000 0.198 133 E C 1.046 177.503 176.600 -0.238 0.000 1.007 133 E CA 1.295 57.621 56.400 -0.123 0.000 0.809 133 E CB -0.415 29.261 29.700 -0.040 0.000 0.749 133 E HN 0.001 nan 8.360 nan 0.000 0.450 137 Q N 1.554 121.190 119.800 -0.273 0.000 2.084 137 Q HA 0.028 4.365 4.340 -0.004 0.000 0.202 137 Q C 1.927 177.848 176.000 -0.132 0.000 0.978 137 Q CA 2.200 57.905 55.803 -0.163 0.000 0.844 137 Q CB -0.177 28.471 28.738 -0.151 0.000 0.898 137 Q HN 0.533 nan 8.270 nan 0.000 0.426 138 I N -0.311 120.173 120.570 -0.144 0.000 2.226 138 I HA -0.271 3.897 4.170 -0.004 0.000 0.245 138 I C 2.063 178.136 176.117 -0.073 0.000 1.100 138 I CA 1.075 62.322 61.300 -0.088 0.000 1.374 138 I CB -0.322 37.645 38.000 -0.056 0.000 1.057 138 I HN 0.213 nan 8.210 nan 0.000 0.413 139 I N 0.658 121.166 120.570 -0.105 0.000 2.226 139 I HA -0.292 3.875 4.170 -0.004 0.000 0.245 139 I C 2.531 178.617 176.117 -0.050 0.000 1.100 139 I CA 1.497 62.755 61.300 -0.070 0.000 1.374 139 I CB -0.369 37.578 38.000 -0.087 0.000 1.057 139 I HN 0.143 nan 8.210 nan 0.000 0.413 140 K N 0.670 121.032 120.400 -0.063 0.000 2.032 140 K HA -0.222 4.095 4.320 -0.004 0.000 0.209 140 K C 2.056 178.638 176.600 -0.030 0.000 1.048 140 K CA 1.769 58.032 56.287 -0.039 0.000 0.927 140 K CB -0.180 32.296 32.500 -0.039 0.000 0.712 140 K HN 0.368 nan 8.250 nan 0.000 0.441 141 E N 0.345 120.524 120.200 -0.035 0.000 2.072 141 E HA -0.159 4.189 4.350 -0.004 0.000 0.191 141 E C 1.929 178.522 176.600 -0.013 0.000 0.985 141 E CA 0.903 57.288 56.400 -0.024 0.000 0.801 141 E CB 0.132 29.814 29.700 -0.030 0.000 0.750 141 E HN 0.228 nan 8.360 nan 0.000 0.452 142 E N -0.163 120.031 120.200 -0.010 0.000 2.299 142 E HA 0.008 4.355 4.350 -0.004 0.000 0.193 142 E C 1.883 178.491 176.600 0.014 0.000 0.998 142 E CA 0.581 56.984 56.400 0.005 0.000 0.851 142 E CB 0.480 30.187 29.700 0.012 0.000 0.795 142 E HN 0.292 nan 8.360 nan 0.000 0.492 143 L N -0.713 120.514 121.223 0.007 0.000 2.666 143 L HA 0.132 4.470 4.340 -0.004 0.000 0.184 143 L C 2.065 178.936 176.870 0.003 0.000 1.092 143 L CA -0.148 54.700 54.840 0.013 0.000 0.857 143 L CB -0.086 41.983 42.059 0.016 0.000 1.281 143 L HN -0.042 nan 8.230 nan 0.000 0.489 144 I N 1.256 121.821 120.570 -0.008 0.000 2.208 144 I HA -0.243 3.925 4.170 -0.004 0.000 0.245 144 I C 2.676 178.790 176.117 -0.006 0.000 1.097 144 I CA 2.429 63.722 61.300 -0.011 0.000 1.363 144 I CB -1.253 36.737 38.000 -0.016 0.000 1.051 144 I HN 0.463 nan 8.210 nan 0.000 0.413 145 T N -1.188 113.363 114.554 -0.005 0.000 3.051 145 T HA -0.097 4.251 4.350 -0.004 0.000 0.269 145 T C 1.306 176.006 174.700 -0.001 0.000 1.127 145 T CA 0.613 62.711 62.100 -0.004 0.000 1.107 145 T CB -0.292 68.573 68.868 -0.005 0.000 0.898 145 T HN 0.405 nan 8.240 nan 0.000 0.517 146 K N 1.092 121.494 120.400 0.002 0.000 2.410 146 K HA 0.225 4.543 4.320 -0.004 0.000 0.200 146 K C 0.030 176.633 176.600 0.005 0.000 1.023 146 K CA -0.057 56.233 56.287 0.004 0.000 1.149 146 K CB 0.170 32.675 32.500 0.009 0.000 0.859 146 K HN 0.446 nan 8.250 nan 0.000 0.514 147 E N 1.044 121.246 120.200 0.003 0.000 2.637 147 E HA -0.167 4.180 4.350 -0.004 0.000 0.265 147 E C -0.543 176.061 176.600 0.008 0.000 1.073 147 E CA 0.250 56.652 56.400 0.004 0.000 0.778 147 E CB -0.865 28.837 29.700 0.003 0.000 1.362 147 E HN 0.257 nan 8.360 nan 0.000 0.413 148 I N 1.036 121.611 120.570 0.009 0.000 2.312 148 I HA 0.285 4.452 4.170 -0.004 0.000 0.291 148 I C 1.156 177.272 176.117 -0.001 0.000 1.031 148 I CA -0.185 61.124 61.300 0.015 0.000 1.293 148 I CB 0.508 38.525 38.000 0.028 0.000 1.403 148 I HN 0.115 nan 8.210 nan 0.000 0.484 149 A N 7.162 129.979 122.820 -0.005 0.000 2.462 149 A HA 0.458 4.776 4.320 -0.004 0.000 0.243 149 A C -0.103 177.430 177.584 -0.084 0.000 1.076 149 A CA -0.111 51.904 52.037 -0.037 0.000 0.773 149 A CB 0.348 19.334 19.000 -0.024 0.000 1.010 149 A HN 0.495 nan 8.150 nan 0.000 0.493 150 V N 2.582 122.425 119.914 -0.117 0.000 2.577 150 V HA 0.494 4.611 4.120 -0.004 0.000 0.303 150 V C -0.097 175.866 176.094 -0.219 0.000 1.042 150 V CA -0.419 61.787 62.300 -0.156 0.000 0.872 150 V CB 2.044 33.810 31.823 -0.096 0.000 0.998 150 V HN 0.946 nan 8.190 nan 0.000 0.423 151 T N 4.118 118.508 114.554 -0.272 0.000 2.792 151 T HA 0.600 4.947 4.350 -0.004 0.000 0.280 151 T C -0.424 174.153 174.700 -0.206 0.000 0.990 151 T CA -0.418 61.505 62.100 -0.295 0.000 0.960 151 T CB 1.702 70.399 68.868 -0.286 0.000 0.939 151 T HN 0.336 nan 8.240 nan 0.000 0.439 152 V N 4.089 123.806 119.914 -0.329 0.000 2.435 152 V HA 0.409 4.526 4.120 -0.004 0.000 0.290 152 V C -1.079 174.892 176.094 -0.204 0.000 1.030 152 V CA -0.878 61.329 62.300 -0.156 0.000 0.881 152 V CB 0.859 32.559 31.823 -0.203 0.000 0.983 152 V HN 0.830 nan 8.190 nan 0.000 0.445 153 Y N 2.178 122.465 120.300 -0.021 0.000 2.342 153 Y HA 0.435 4.982 4.550 -0.005 0.000 0.338 153 Y C 0.174 176.064 175.900 -0.016 0.000 0.965 153 Y CA -0.850 57.258 58.100 0.013 0.000 1.159 153 Y CB 1.101 39.590 38.460 0.049 0.000 1.157 153 Y HN 0.560 nan 8.280 nan 0.000 0.486 154 D N 4.388 124.837 120.400 0.081 0.000 2.249 154 D HA 0.564 5.201 4.640 -0.004 0.000 0.246 154 D C -0.596 175.734 176.300 0.049 0.000 1.114 154 D CA 0.042 54.054 54.000 0.020 0.000 0.854 154 D CB 1.707 42.496 40.800 -0.019 0.000 1.132 154 D HN 0.491 nan 8.370 nan 0.000 0.461 155 L N 0.000 121.242 121.223 0.031 0.000 2.949 155 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 155 L CA 0.000 54.863 54.840 0.038 0.000 0.813 155 L CB 0.000 42.103 42.059 0.073 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502