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 3l8e_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSVPAIFLDR DGTINVDHGY VHEIDNFEFI DGVIDAMREL KKMGFALVVV DATA SEQUENCE TNQSGIARGK FTEAQFETLT EWMDWSLADR DVDLDGIYYC PHHPQGSVEE DATA SEQUENCE FRQVCDCRKP HPGMLLSARD YLHIDMAASY MVGDKLEDMQ AAVAANVGTK DATA SEQUENCE VLVRTGKPIT PEAENAADWV LNSLADLPQA IKKQQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.598 176.600 -0.003 0.000 0.988 3 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 4 S N 1.349 117.056 115.700 0.012 0.000 2.565 4 S HA 0.429 4.907 4.470 0.013 0.000 0.274 4 S C -0.178 174.442 174.600 0.034 0.000 1.309 4 S CA -0.697 57.531 58.200 0.048 0.000 1.043 4 S CB 1.667 64.902 63.200 0.058 0.000 0.939 4 S HN 0.408 nan 8.310 nan 0.000 0.504 5 V N 3.212 123.154 119.914 0.046 0.000 2.630 5 V HA 0.641 4.769 4.120 0.013 0.000 0.305 5 V C -2.600 173.520 176.094 0.043 0.000 1.046 5 V CA -2.476 59.835 62.300 0.018 0.000 0.934 5 V CB 1.695 33.525 31.823 0.012 0.000 1.003 5 V HN 0.886 nan 8.190 nan 0.000 0.451 6 P HA 0.523 nan 4.420 nan 0.000 0.277 6 P C -1.306 176.145 177.300 0.252 0.000 1.240 6 P CA -0.209 62.983 63.100 0.155 0.000 0.798 6 P CB 1.102 32.867 31.700 0.108 0.000 0.979 7 A N 2.257 125.235 122.820 0.264 0.000 2.454 7 A HA 0.713 5.041 4.320 0.013 0.000 0.302 7 A C -1.056 176.519 177.584 -0.016 0.000 1.079 7 A CA -0.629 51.428 52.037 0.034 0.000 0.731 7 A CB 1.003 19.736 19.000 -0.445 0.000 1.299 7 A HN 0.350 nan 8.150 nan 0.000 0.413 8 I N 1.734 122.209 120.570 -0.159 0.000 2.312 8 I HA 0.317 4.495 4.170 0.013 0.000 0.290 8 I C -0.986 175.017 176.117 -0.191 0.000 1.008 8 I CA -0.289 60.910 61.300 -0.170 0.000 1.226 8 I CB -0.056 37.802 38.000 -0.237 0.000 1.371 8 I HN 0.440 nan 8.210 nan 0.000 0.468 9 F N 6.625 126.609 119.950 0.058 0.000 2.396 9 F HA 0.497 5.016 4.527 -0.013 0.000 0.343 9 F C 0.340 176.176 175.800 0.060 0.000 1.104 9 F CA -0.317 57.721 58.000 0.064 0.000 1.161 9 F CB 0.948 39.975 39.000 0.046 0.000 1.146 9 F HN 0.185 nan 8.300 nan 0.000 0.522 10 L N 2.970 124.342 121.223 0.248 0.000 2.410 10 L HA 0.390 4.738 4.340 0.013 0.000 0.270 10 L C -0.710 176.265 176.870 0.176 0.000 0.983 10 L CA -1.128 53.815 54.840 0.172 0.000 0.822 10 L CB 1.779 43.920 42.059 0.136 0.000 1.285 10 L HN 0.442 nan 8.230 nan 0.000 0.409 11 D N 1.030 121.513 120.400 0.138 0.000 2.362 11 D HA 0.125 4.773 4.640 0.013 0.000 0.238 11 D C 0.665 177.043 176.300 0.131 0.000 1.212 11 D CA 0.028 54.103 54.000 0.124 0.000 0.902 11 D CB 1.465 42.315 40.800 0.083 0.000 1.180 11 D HN 0.432 nan 8.370 nan 0.000 0.445 12 R N 0.101 120.682 120.500 0.135 0.000 2.005 12 R HA 0.013 4.361 4.340 0.013 0.000 0.213 12 R C -0.362 175.958 176.300 0.034 0.000 1.308 12 R CA 0.070 56.247 56.100 0.129 0.000 1.022 12 R CB -0.109 30.311 30.300 0.200 0.000 0.883 12 R HN 0.455 nan 8.270 nan 0.000 0.470 13 D N -0.505 119.903 120.400 0.012 0.000 2.450 13 D HA 0.231 4.879 4.640 0.013 0.000 0.247 13 D C 0.590 176.853 176.300 -0.062 0.000 1.162 13 D CA 1.367 55.324 54.000 -0.072 0.000 0.879 13 D CB 0.896 41.661 40.800 -0.059 0.000 1.163 13 D HN 0.663 nan 8.370 nan 0.000 0.472 14 G N 1.668 110.406 108.800 -0.103 0.000 2.195 14 G HA2 -0.325 3.643 3.960 0.013 0.000 0.246 14 G HA3 -0.325 3.643 3.960 0.013 0.000 0.246 14 G C 1.111 175.990 174.900 -0.035 0.000 0.984 14 G CA 0.587 45.643 45.100 -0.073 0.000 0.633 14 G HN 0.554 nan 8.290 nan 0.000 0.525 15 T N -0.651 113.893 114.554 -0.016 0.000 3.174 15 T HA 0.380 4.738 4.350 0.013 0.000 0.252 15 T C 2.275 176.999 174.700 0.040 0.000 0.984 15 T CA 0.912 63.026 62.100 0.023 0.000 1.113 15 T CB 0.214 69.113 68.868 0.052 0.000 1.088 15 T HN 0.188 nan 8.240 nan 0.000 0.442 16 I N 2.012 122.610 120.570 0.046 0.000 2.556 16 I HA 0.154 4.332 4.170 0.013 0.000 0.251 16 I C 0.714 176.822 176.117 -0.015 0.000 1.105 16 I CA 0.369 61.732 61.300 0.106 0.000 1.436 16 I CB 0.152 38.270 38.000 0.197 0.000 1.139 16 I HN 0.303 nan 8.210 nan 0.000 0.438 17 N N 0.789 119.344 118.700 -0.242 0.000 2.335 17 N HA 0.232 4.979 4.740 0.013 0.000 0.304 17 N C -0.766 174.501 175.510 -0.404 0.000 1.135 17 N CA -0.457 52.267 53.050 -0.543 0.000 0.817 17 N CB 2.316 39.984 38.487 -1.365 0.000 1.294 17 N HN -0.227 nan 8.380 nan 0.000 0.497 18 V N 1.124 120.784 119.914 -0.423 0.000 2.529 18 V HA -0.064 4.064 4.120 0.013 0.000 0.292 18 V C 0.497 176.253 176.094 -0.562 0.000 1.028 18 V CA 0.112 62.139 62.300 -0.454 0.000 1.074 18 V CB 0.062 31.561 31.823 -0.541 0.000 0.958 18 V HN 0.713 nan 8.190 nan 0.000 0.481 19 D N 3.871 124.037 120.400 -0.390 0.000 2.455 19 D HA 0.049 4.697 4.640 0.013 0.000 0.234 19 D C 1.042 177.180 176.300 -0.270 0.000 1.224 19 D CA -0.075 53.751 54.000 -0.290 0.000 0.999 19 D CB 0.120 40.813 40.800 -0.179 0.000 1.072 19 D HN 0.536 nan 8.370 nan 0.000 0.514 20 H N 2.360 121.365 119.070 -0.108 0.000 2.547 20 H HA 0.251 4.815 4.556 0.014 0.000 0.266 20 H C 1.025 176.323 175.328 -0.050 0.000 0.988 20 H CA 0.760 56.763 56.048 -0.075 0.000 1.147 20 H CB 0.242 29.957 29.762 -0.079 0.000 1.365 20 H HN 0.583 nan 8.280 nan 0.000 0.589 21 G N 0.407 109.215 108.800 0.013 0.000 3.380 21 G HA2 -0.182 3.786 3.960 0.013 0.000 0.685 21 G HA3 -0.182 3.786 3.960 0.013 0.000 0.685 21 G C -0.884 174.086 174.900 0.116 0.000 1.136 21 G CA -0.686 44.399 45.100 -0.024 0.000 1.011 21 G HN 0.274 nan 8.290 nan 0.000 0.471 22 Y N -2.241 118.151 120.300 0.153 0.000 3.001 22 Y HA -0.225 4.332 4.550 0.013 0.000 0.207 22 Y C 1.580 177.602 175.900 0.204 0.000 1.231 22 Y CA 0.666 58.938 58.100 0.288 0.000 1.024 22 Y CB -1.905 36.773 38.460 0.364 0.000 1.267 22 Y HN 0.888 nan 8.280 nan 0.000 0.501 23 V N 2.814 122.809 119.914 0.136 0.000 2.493 23 V HA -0.016 4.112 4.120 0.013 0.000 0.292 23 V C 1.233 177.215 176.094 -0.187 0.000 1.016 23 V CA 1.098 63.382 62.300 -0.027 0.000 1.097 23 V CB 0.461 32.239 31.823 -0.074 0.000 0.947 23 V HN 0.710 nan 8.190 nan 0.000 0.479 24 H N 2.006 120.848 119.070 -0.380 0.000 3.566 24 H HA 0.416 4.980 4.556 0.013 0.000 0.259 24 H C -0.100 175.049 175.328 -0.298 0.000 1.184 24 H CA -0.465 55.249 56.048 -0.556 0.000 1.107 24 H CB 0.597 29.674 29.762 -1.143 0.000 1.726 24 H HN 0.612 nan 8.280 nan 0.000 0.743 25 E N 0.917 120.814 120.200 -0.505 0.000 2.266 25 E HA 0.355 4.713 4.350 0.013 0.000 0.268 25 E C 0.583 176.956 176.600 -0.378 0.000 0.879 25 E CA -0.771 55.377 56.400 -0.420 0.000 0.762 25 E CB 2.994 32.425 29.700 -0.448 0.000 1.199 25 E HN -0.025 nan 8.360 nan 0.000 0.422 26 I N 1.124 121.391 120.570 -0.504 0.000 2.194 26 I HA -0.309 3.869 4.170 0.013 0.000 0.246 26 I C 1.777 177.636 176.117 -0.431 0.000 1.093 26 I CA 1.463 62.302 61.300 -0.768 0.000 1.355 26 I CB -0.108 37.318 38.000 -0.957 0.000 1.046 26 I HN 0.658 nan 8.210 nan 0.000 0.413 27 D N 0.764 120.990 120.400 -0.289 0.000 2.263 27 D HA -0.157 4.491 4.640 0.013 0.000 0.208 27 D C 1.470 177.693 176.300 -0.128 0.000 0.971 27 D CA 1.055 54.951 54.000 -0.174 0.000 0.867 27 D CB -0.000 40.710 40.800 -0.149 0.000 0.929 27 D HN 0.236 nan 8.370 nan 0.000 0.492 28 N N -0.721 117.895 118.700 -0.140 0.000 2.203 28 N HA 0.031 4.779 4.740 0.013 0.000 0.207 28 N C -0.738 174.787 175.510 0.026 0.000 1.130 28 N CA -0.185 52.820 53.050 -0.075 0.000 0.861 28 N CB 0.232 38.650 38.487 -0.115 0.000 1.005 28 N HN 0.167 nan 8.380 nan 0.000 0.507 29 F N 2.101 121.948 119.950 -0.171 0.000 2.390 29 F HA 0.197 4.731 4.527 0.012 0.000 0.361 29 F C 0.309 176.063 175.800 -0.078 0.000 1.124 29 F CA -0.621 57.277 58.000 -0.170 0.000 1.149 29 F CB 0.646 39.461 39.000 -0.308 0.000 1.160 29 F HN -0.132 nan 8.300 nan 0.000 0.501 30 E N 6.896 127.001 120.200 -0.159 0.000 2.182 30 E HA 0.229 4.587 4.350 0.013 0.000 0.258 30 E C -1.225 175.312 176.600 -0.106 0.000 0.879 30 E CA -0.788 55.626 56.400 0.024 0.000 0.754 30 E CB 0.757 30.516 29.700 0.099 0.000 1.162 30 E HN 0.464 nan 8.360 nan 0.000 0.419 31 F N 3.922 123.981 119.950 0.182 0.000 2.578 31 F HA 0.122 4.656 4.527 0.012 0.000 0.376 31 F C 0.974 176.802 175.800 0.047 0.000 1.085 31 F CA 0.125 58.209 58.000 0.141 0.000 1.260 31 F CB 0.349 39.474 39.000 0.209 0.000 1.095 31 F HN 0.419 nan 8.300 nan 0.000 0.573 32 I N 3.545 124.224 120.570 0.183 0.000 2.692 32 I HA -0.058 4.120 4.170 0.013 0.000 0.284 32 I C 0.232 176.421 176.117 0.120 0.000 1.159 32 I CA -0.263 61.096 61.300 0.097 0.000 1.423 32 I CB 0.188 38.214 38.000 0.044 0.000 1.380 32 I HN 0.440 nan 8.210 nan 0.000 0.580 33 D N 5.165 125.612 120.400 0.078 0.000 2.586 33 D HA 0.067 4.715 4.640 0.013 0.000 0.234 33 D C 1.095 177.426 176.300 0.052 0.000 1.132 33 D CA 1.449 55.487 54.000 0.064 0.000 0.860 33 D CB 0.612 41.438 40.800 0.043 0.000 1.159 33 D HN 0.877 nan 8.370 nan 0.000 0.490 34 G N 1.239 110.064 108.800 0.042 0.000 2.184 34 G HA2 -0.366 3.602 3.960 0.013 0.000 0.264 34 G HA3 -0.366 3.602 3.960 0.013 0.000 0.264 34 G C 1.217 176.131 174.900 0.024 0.000 0.975 34 G CA 0.712 45.826 45.100 0.023 0.000 0.642 34 G HN 0.652 nan 8.290 nan 0.000 0.536 35 V N -1.047 118.898 119.914 0.052 0.000 2.453 35 V HA 0.108 4.236 4.120 0.013 0.000 0.247 35 V C 2.556 178.665 176.094 0.025 0.000 1.048 35 V CA 1.926 64.263 62.300 0.061 0.000 1.049 35 V CB -0.631 31.266 31.823 0.123 0.000 0.672 35 V HN 0.480 nan 8.190 nan 0.000 0.457 36 I N 0.891 121.442 120.570 -0.031 0.000 2.179 36 I HA -0.195 3.983 4.170 0.013 0.000 0.242 36 I C 2.533 178.609 176.117 -0.069 0.000 1.088 36 I CA 2.154 63.386 61.300 -0.113 0.000 1.357 36 I CB -0.698 37.143 38.000 -0.265 0.000 1.051 36 I HN 0.282 nan 8.210 nan 0.000 0.409 37 D N 1.179 121.549 120.400 -0.050 0.000 2.123 37 D HA -0.162 4.486 4.640 0.013 0.000 0.196 37 D C 2.248 178.537 176.300 -0.018 0.000 0.992 37 D CA 1.646 55.626 54.000 -0.032 0.000 0.833 37 D CB -0.208 40.578 40.800 -0.023 0.000 0.954 37 D HN 0.366 nan 8.370 nan 0.000 0.455 38 A N 0.598 123.412 122.820 -0.010 0.000 1.902 38 A HA -0.155 4.173 4.320 0.013 0.000 0.217 38 A C 2.289 179.869 177.584 -0.007 0.000 1.181 38 A CA 1.360 53.393 52.037 -0.006 0.000 0.623 38 A CB -0.554 18.445 19.000 -0.002 0.000 0.818 38 A HN 0.150 nan 8.150 nan 0.000 0.443 39 M N -1.430 118.167 119.600 -0.004 0.000 2.159 39 M HA -0.147 4.340 4.480 0.013 0.000 0.263 39 M C 2.399 178.700 176.300 0.002 0.000 1.063 39 M CA 1.785 57.085 55.300 -0.000 0.000 1.110 39 M CB -0.301 32.305 32.600 0.011 0.000 1.374 39 M HN 0.490 nan 8.290 nan 0.000 0.411 40 R N 0.420 120.913 120.500 -0.011 0.000 2.081 40 R HA -0.218 4.130 4.340 0.013 0.000 0.235 40 R C 2.031 178.336 176.300 0.009 0.000 1.131 40 R CA 1.930 58.026 56.100 -0.008 0.000 0.960 40 R CB -0.101 30.186 30.300 -0.023 0.000 0.856 40 R HN 0.190 nan 8.270 nan 0.000 0.436 41 E N 0.598 120.804 120.200 0.010 0.000 2.106 41 E HA -0.134 4.224 4.350 0.013 0.000 0.192 41 E C 1.965 178.598 176.600 0.056 0.000 0.984 41 E CA 1.196 57.610 56.400 0.024 0.000 0.806 41 E CB -0.219 29.491 29.700 0.016 0.000 0.750 41 E HN 0.401 nan 8.360 nan 0.000 0.458 42 L N 0.274 121.531 121.223 0.056 0.000 2.083 42 L HA -0.184 4.164 4.340 0.013 0.000 0.209 42 L C 2.443 179.429 176.870 0.193 0.000 1.083 42 L CA 1.183 56.097 54.840 0.123 0.000 0.752 42 L CB -0.449 41.613 42.059 0.005 0.000 0.899 42 L HN 0.053 nan 8.230 nan 0.000 0.433 43 K N 0.409 120.869 120.400 0.101 0.000 2.026 43 K HA -0.216 4.111 4.320 0.013 0.000 0.208 43 K C 2.073 178.705 176.600 0.053 0.000 1.048 43 K CA 1.301 57.635 56.287 0.077 0.000 0.929 43 K CB -0.281 32.241 32.500 0.036 0.000 0.713 43 K HN 0.244 nan 8.250 nan 0.000 0.439 44 K N 0.734 121.159 120.400 0.041 0.000 2.147 44 K HA -0.042 4.286 4.320 0.013 0.000 0.205 44 K C 1.979 178.589 176.600 0.017 0.000 1.049 44 K CA 1.079 57.378 56.287 0.021 0.000 0.936 44 K CB 0.005 32.515 32.500 0.017 0.000 0.722 44 K HN 0.050 nan 8.250 nan 0.000 0.446 45 M N -0.788 118.844 119.600 0.054 0.000 2.686 45 M HA 0.029 4.517 4.480 0.013 0.000 0.246 45 M C 0.885 177.106 176.300 -0.131 0.000 1.096 45 M CA 1.062 56.381 55.300 0.032 0.000 1.076 45 M CB 0.624 33.332 32.600 0.179 0.000 1.504 45 M HN 0.504 nan 8.290 nan 0.000 0.524 46 G N 0.043 108.775 108.800 -0.113 0.000 2.163 46 G HA2 -0.209 3.759 3.960 0.013 0.000 0.213 46 G HA3 -0.209 3.759 3.960 0.013 0.000 0.213 46 G C -0.148 174.584 174.900 -0.280 0.000 0.991 46 G CA -0.757 44.215 45.100 -0.214 0.000 0.653 46 G HN 0.360 nan 8.290 nan 0.000 0.518 47 F N 1.681 121.624 119.950 -0.012 0.000 2.384 47 F HA 0.681 5.204 4.527 -0.006 0.000 0.338 47 F C 1.008 176.786 175.800 -0.037 0.000 1.103 47 F CA -0.097 57.890 58.000 -0.021 0.000 1.157 47 F CB 1.436 40.417 39.000 -0.032 0.000 1.167 47 F HN 0.275 nan 8.300 nan 0.000 0.529 48 A N 4.314 127.216 122.820 0.137 0.000 2.407 48 A HA 0.584 4.912 4.320 0.013 0.000 0.248 48 A C -0.649 176.945 177.584 0.016 0.000 1.082 48 A CA -0.428 51.637 52.037 0.047 0.000 0.785 48 A CB 0.201 19.201 19.000 0.000 0.000 1.020 48 A HN 0.782 nan 8.150 nan 0.000 0.489 49 L N 2.464 123.688 121.223 0.002 0.000 2.313 49 L HA 0.545 4.893 4.340 0.013 0.000 0.283 49 L C -1.022 175.842 176.870 -0.010 0.000 1.013 49 L CA -0.705 54.124 54.840 -0.018 0.000 0.816 49 L CB 1.716 43.785 42.059 0.017 0.000 1.236 49 L HN 0.406 nan 8.230 nan 0.000 0.419 50 V N 4.089 123.978 119.914 -0.042 0.000 2.482 50 V HA 0.304 4.432 4.120 0.013 0.000 0.295 50 V C 0.021 176.232 176.094 0.195 0.000 1.026 50 V CA -0.677 61.671 62.300 0.081 0.000 0.856 50 V CB 2.288 34.113 31.823 0.005 0.000 1.001 50 V HN 0.401 nan 8.190 nan 0.000 0.424 51 V N 5.763 125.824 119.914 0.244 0.000 2.530 51 V HA 0.359 4.487 4.120 0.013 0.000 0.282 51 V C 0.119 176.429 176.094 0.361 0.000 1.048 51 V CA -0.179 62.284 62.300 0.272 0.000 0.997 51 V CB 1.642 33.610 31.823 0.242 0.000 0.987 51 V HN 0.770 nan 8.190 nan 0.000 0.477 52 V N 1.750 121.854 119.914 0.318 0.000 2.385 52 V HA 0.592 4.720 4.120 0.013 0.000 0.277 52 V C -0.328 175.901 176.094 0.224 0.000 1.012 52 V CA -0.291 62.183 62.300 0.291 0.000 0.832 52 V CB 1.109 33.068 31.823 0.226 0.000 1.028 52 V HN 0.801 nan 8.190 nan 0.000 0.436 53 T N 3.402 118.106 114.554 0.250 0.000 2.792 53 T HA 0.494 4.852 4.350 0.013 0.000 0.280 53 T C -0.313 174.482 174.700 0.158 0.000 0.990 53 T CA -0.386 61.838 62.100 0.207 0.000 0.960 53 T CB 1.082 70.106 68.868 0.259 0.000 0.939 53 T HN 0.701 nan 8.240 nan 0.000 0.439 54 N N 4.255 123.024 118.700 0.115 0.000 2.470 54 N HA 0.237 4.985 4.740 0.013 0.000 0.268 54 N C -0.290 175.269 175.510 0.081 0.000 1.136 54 N CA -0.065 53.036 53.050 0.086 0.000 0.961 54 N CB 0.873 39.409 38.487 0.082 0.000 1.067 54 N HN 0.527 nan 8.380 nan 0.000 0.468 55 Q N 0.808 120.624 119.800 0.027 0.000 2.943 55 Q HA 0.127 4.475 4.340 0.013 0.000 0.327 55 Q C 0.418 176.388 176.000 -0.051 0.000 0.937 55 Q CA -0.134 55.677 55.803 0.013 0.000 0.914 55 Q CB 0.359 28.985 28.738 -0.187 0.000 1.339 55 Q HN 0.682 nan 8.270 nan 0.000 0.417 56 S N -1.788 113.939 115.700 0.046 0.000 2.515 56 S HA -0.068 4.410 4.470 0.013 0.000 0.231 56 S C 1.743 176.286 174.600 -0.095 0.000 0.987 56 S CA 0.866 59.084 58.200 0.030 0.000 0.936 56 S CB -0.016 63.293 63.200 0.181 0.000 0.766 56 S HN 0.542 nan 8.310 nan 0.000 0.528 57 G N 2.277 111.037 108.800 -0.067 0.000 2.475 57 G HA2 -0.132 3.836 3.960 0.013 0.000 0.220 57 G HA3 -0.132 3.836 3.960 0.013 0.000 0.220 57 G C 1.282 175.568 174.900 -1.023 0.000 1.125 57 G CA 1.036 45.839 45.100 -0.494 0.000 0.755 57 G HN 0.606 nan 8.290 nan 0.000 0.565 58 I N 1.243 121.233 120.570 -0.966 0.000 2.142 58 I HA -0.166 4.012 4.170 0.013 0.000 0.240 58 I C 3.274 179.050 176.117 -0.568 0.000 1.078 58 I CA 1.089 61.855 61.300 -0.890 0.000 1.343 58 I CB -0.296 37.169 38.000 -0.891 0.000 1.046 58 I HN 0.228 nan 8.210 nan 0.000 0.405 59 A N 0.575 123.173 122.820 -0.370 0.000 1.972 59 A HA -0.230 4.098 4.320 0.013 0.000 0.219 59 A C 2.310 179.811 177.584 -0.138 0.000 1.169 59 A CA 1.715 53.697 52.037 -0.091 0.000 0.635 59 A CB -0.513 18.526 19.000 0.064 0.000 0.810 59 A HN 0.298 nan 8.150 nan 0.000 0.446 60 R N -0.922 119.414 120.500 -0.272 0.000 2.193 60 R HA 0.108 4.456 4.340 0.013 0.000 0.213 60 R C 1.313 177.442 176.300 -0.286 0.000 1.055 60 R CA 1.269 57.193 56.100 -0.294 0.000 0.995 60 R CB -0.478 29.585 30.300 -0.396 0.000 0.893 60 R HN 0.875 nan 8.270 nan 0.000 0.459 61 G N -0.157 108.446 108.800 -0.328 0.000 2.157 61 G HA2 -0.242 3.726 3.960 0.013 0.000 0.239 61 G HA3 -0.242 3.726 3.960 0.013 0.000 0.239 61 G C 0.748 175.458 174.900 -0.315 0.000 0.982 61 G CA 0.403 45.348 45.100 -0.259 0.000 0.650 61 G HN 0.241 nan 8.290 nan 0.000 0.527 62 K N -0.588 119.517 120.400 -0.491 0.000 2.148 62 K HA 0.196 4.524 4.320 0.013 0.000 0.204 62 K C 0.943 177.369 176.600 -0.290 0.000 1.050 62 K CA 1.646 57.677 56.287 -0.427 0.000 0.942 62 K CB -0.236 31.858 32.500 -0.677 0.000 0.724 62 K HN 0.948 nan 8.250 nan 0.000 0.446 63 F N -1.959 117.747 119.950 -0.408 0.000 2.741 63 F HA 0.335 4.869 4.527 0.012 0.000 0.313 63 F C -0.338 175.329 175.800 -0.222 0.000 1.153 63 F CA -1.580 56.163 58.000 -0.429 0.000 0.931 63 F CB 0.600 39.114 39.000 -0.811 0.000 1.335 63 F HN -0.191 nan 8.300 nan 0.000 0.460 64 T N -2.672 111.931 114.554 0.082 0.000 2.918 64 T HA 0.265 4.623 4.350 0.013 0.000 0.283 64 T C 0.693 175.462 174.700 0.115 0.000 1.001 64 T CA 0.071 62.196 62.100 0.042 0.000 1.041 64 T CB 1.730 70.651 68.868 0.088 0.000 1.028 64 T HN 0.986 nan 8.240 nan 0.000 0.511 65 E N 0.861 121.079 120.200 0.029 0.000 2.118 65 E HA -0.188 4.169 4.350 0.013 0.000 0.195 65 E C 2.265 178.981 176.600 0.193 0.000 0.992 65 E CA 1.301 57.750 56.400 0.082 0.000 0.804 65 E CB -0.566 29.208 29.700 0.123 0.000 0.741 65 E HN 0.823 nan 8.360 nan 0.000 0.458 66 A N 0.722 123.639 122.820 0.162 0.000 1.908 66 A HA -0.272 4.056 4.320 0.013 0.000 0.218 66 A C 2.075 179.728 177.584 0.116 0.000 1.181 66 A CA 1.774 53.888 52.037 0.129 0.000 0.627 66 A CB -0.575 18.488 19.000 0.106 0.000 0.818 66 A HN 0.354 nan 8.150 nan 0.000 0.445 67 Q N -1.892 118.000 119.800 0.154 0.000 2.084 67 Q HA -0.167 4.181 4.340 0.013 0.000 0.202 67 Q C 1.924 177.988 176.000 0.106 0.000 0.978 67 Q CA 1.637 57.523 55.803 0.139 0.000 0.844 67 Q CB -0.323 28.543 28.738 0.213 0.000 0.898 67 Q HN 0.770 nan 8.270 nan 0.000 0.426 68 F N 1.874 121.866 119.950 0.071 0.000 2.134 68 F HA -0.194 4.340 4.527 0.012 0.000 0.299 68 F C 1.810 177.553 175.800 -0.095 0.000 1.097 68 F CA 1.595 59.585 58.000 -0.017 0.000 1.264 68 F CB 0.009 39.014 39.000 0.008 0.000 1.001 68 F HN 0.018 nan 8.300 nan 0.000 0.479 69 E N -0.462 119.659 120.200 -0.131 0.000 2.077 69 E HA -0.191 4.167 4.350 0.013 0.000 0.193 69 E C 2.139 178.619 176.600 -0.201 0.000 0.989 69 E CA 1.884 58.156 56.400 -0.213 0.000 0.800 69 E CB -0.394 29.304 29.700 -0.005 0.000 0.746 69 E HN 0.392 nan 8.360 nan 0.000 0.452 70 T N 1.602 116.095 114.554 -0.101 0.000 2.708 70 T HA -0.155 4.203 4.350 0.013 0.000 0.266 70 T C 1.837 176.492 174.700 -0.076 0.000 1.037 70 T CA 0.913 62.983 62.100 -0.050 0.000 1.146 70 T CB -0.247 68.609 68.868 -0.019 0.000 0.865 70 T HN 0.038 nan 8.240 nan 0.000 0.435 71 L N 1.020 122.139 121.223 -0.174 0.000 2.083 71 L HA -0.060 4.288 4.340 0.013 0.000 0.209 71 L C 2.428 179.196 176.870 -0.170 0.000 1.083 71 L CA 1.803 56.527 54.840 -0.194 0.000 0.752 71 L CB -1.093 40.821 42.059 -0.242 0.000 0.899 71 L HN 0.183 nan 8.230 nan 0.000 0.433 72 T N -0.719 113.600 114.554 -0.391 0.000 2.812 72 T HA -0.130 4.228 4.350 0.013 0.000 0.264 72 T C 1.663 176.247 174.700 -0.193 0.000 1.042 72 T CA 1.444 63.308 62.100 -0.394 0.000 1.140 72 T CB -0.154 68.275 68.868 -0.731 0.000 0.870 72 T HN 0.454 nan 8.240 nan 0.000 0.445 73 E N 0.053 120.170 120.200 -0.137 0.000 2.058 73 E HA -0.194 4.164 4.350 0.013 0.000 0.194 73 E C 1.915 178.561 176.600 0.077 0.000 0.997 73 E CA 1.345 57.701 56.400 -0.073 0.000 0.801 73 E CB -0.244 29.467 29.700 0.018 0.000 0.746 73 E HN 0.638 nan 8.360 nan 0.000 0.450 74 W N 1.463 122.758 121.300 -0.008 0.000 2.338 74 W HA -0.219 4.449 4.660 0.013 0.000 0.304 74 W C 2.277 178.782 176.519 -0.024 0.000 1.212 74 W CA 1.702 59.080 57.345 0.056 0.000 1.264 74 W CB -0.131 29.289 29.460 -0.068 0.000 1.142 74 W HN -0.017 nan 8.180 nan 0.000 0.512 75 M N 0.421 120.027 119.600 0.010 0.000 2.117 75 M HA -0.206 4.282 4.480 0.013 0.000 0.262 75 M C 1.839 178.025 176.300 -0.189 0.000 1.065 75 M CA 2.594 57.743 55.300 -0.251 0.000 1.114 75 M CB -0.695 31.795 32.600 -0.183 0.000 1.361 75 M HN 0.016 nan 8.290 nan 0.000 0.408 76 D N -0.572 119.732 120.400 -0.161 0.000 2.104 76 D HA -0.207 4.441 4.640 0.013 0.000 0.194 76 D C 1.584 177.756 176.300 -0.214 0.000 0.994 76 D CA 1.865 55.746 54.000 -0.197 0.000 0.830 76 D CB -0.418 40.213 40.800 -0.283 0.000 0.959 76 D HN 0.554 nan 8.370 nan 0.000 0.452 77 W N 0.651 121.824 121.300 -0.212 0.000 2.333 77 W HA -0.185 4.484 4.660 0.016 0.000 0.316 77 W C 3.036 179.377 176.519 -0.297 0.000 1.215 77 W CA 1.316 58.524 57.345 -0.228 0.000 1.278 77 W CB -0.442 28.871 29.460 -0.245 0.000 1.154 77 W HN -0.095 nan 8.180 nan 0.000 0.486 78 S N 0.534 116.113 115.700 -0.202 0.000 2.368 78 S HA -0.191 4.287 4.470 0.013 0.000 0.225 78 S C 1.756 176.208 174.600 -0.245 0.000 1.030 78 S CA 1.359 59.341 58.200 -0.363 0.000 0.999 78 S CB -0.668 62.079 63.200 -0.755 0.000 0.844 78 S HN 0.188 nan 8.310 nan 0.000 0.459 79 L N 0.990 122.097 121.223 -0.193 0.000 2.027 79 L HA -0.082 4.266 4.340 0.013 0.000 0.206 79 L C 2.823 179.632 176.870 -0.102 0.000 1.074 79 L CA 1.176 55.923 54.840 -0.156 0.000 0.745 79 L CB -0.713 41.298 42.059 -0.079 0.000 0.898 79 L HN 0.325 nan 8.230 nan 0.000 0.433 80 A N -0.159 122.620 122.820 -0.070 0.000 1.972 80 A HA -0.295 4.033 4.320 0.013 0.000 0.219 80 A C 1.922 179.503 177.584 -0.006 0.000 1.169 80 A CA 2.133 54.149 52.037 -0.035 0.000 0.635 80 A CB -0.645 18.331 19.000 -0.040 0.000 0.810 80 A HN 0.461 nan 8.150 nan 0.000 0.446 81 D N -0.881 119.520 120.400 0.002 0.000 2.264 81 D HA -0.075 4.573 4.640 0.013 0.000 0.208 81 D C 1.597 177.868 176.300 -0.049 0.000 0.966 81 D CA 0.817 54.811 54.000 -0.009 0.000 0.864 81 D CB -0.047 40.735 40.800 -0.030 0.000 0.933 81 D HN 0.412 nan 8.370 nan 0.000 0.499 82 R N 0.055 120.508 120.500 -0.079 0.000 2.609 82 R HA 0.143 4.490 4.340 0.013 0.000 0.326 82 R C -0.466 175.792 176.300 -0.069 0.000 1.090 82 R CA -0.013 56.033 56.100 -0.089 0.000 1.072 82 R CB 0.421 30.636 30.300 -0.143 0.000 1.330 82 R HN -0.047 nan 8.270 nan 0.000 0.572 83 D N -0.104 120.267 120.400 -0.048 0.000 2.870 83 D HA -0.124 4.524 4.640 0.013 0.000 0.228 83 D C -1.004 175.274 176.300 -0.036 0.000 1.147 83 D CA 0.928 54.907 54.000 -0.034 0.000 0.757 83 D CB -1.044 39.740 40.800 -0.028 0.000 1.091 83 D HN 0.030 nan 8.370 nan 0.000 0.429 84 V N 0.970 120.856 119.914 -0.047 0.000 2.325 84 V HA 0.254 4.382 4.120 0.013 0.000 0.280 84 V C 0.030 176.102 176.094 -0.037 0.000 1.016 84 V CA -0.793 61.483 62.300 -0.039 0.000 0.818 84 V CB 1.912 33.703 31.823 -0.052 0.000 1.019 84 V HN -0.026 nan 8.190 nan 0.000 0.434 85 D N 4.878 125.263 120.400 -0.026 0.000 2.412 85 D HA 0.367 5.015 4.640 0.013 0.000 0.224 85 D C 0.005 176.295 176.300 -0.017 0.000 1.093 85 D CA -0.198 53.783 54.000 -0.032 0.000 0.850 85 D CB 0.976 41.759 40.800 -0.028 0.000 1.046 85 D HN 0.384 nan 8.370 nan 0.000 0.507 86 L N 3.544 124.755 121.223 -0.020 0.000 2.453 86 L HA 0.109 4.457 4.340 0.013 0.000 0.272 86 L C 1.456 178.334 176.870 0.014 0.000 1.182 86 L CA -0.018 54.826 54.840 0.006 0.000 0.858 86 L CB 0.746 42.813 42.059 0.013 0.000 1.120 86 L HN 0.413 nan 8.230 nan 0.000 0.474 87 D N 1.985 122.409 120.400 0.040 0.000 2.271 87 D HA 0.091 4.739 4.640 0.013 0.000 0.206 87 D C 0.716 177.088 176.300 0.120 0.000 0.967 87 D CA 0.595 54.633 54.000 0.064 0.000 0.867 87 D CB 0.858 41.690 40.800 0.054 0.000 0.960 87 D HN 0.706 nan 8.370 nan 0.000 0.509 88 G N 0.441 109.320 108.800 0.131 0.000 2.742 88 G HA2 0.550 4.518 3.960 0.013 0.000 0.296 88 G HA3 0.550 4.518 3.960 0.013 0.000 0.296 88 G C -1.494 173.479 174.900 0.121 0.000 1.436 88 G CA -0.585 44.605 45.100 0.151 0.000 0.928 88 G HN -0.013 nan 8.290 nan 0.000 0.520 89 I N 1.382 121.917 120.570 -0.059 0.000 2.468 89 I HA 0.358 4.536 4.170 0.013 0.000 0.284 89 I C -1.273 174.806 176.117 -0.065 0.000 1.038 89 I CA -0.656 60.675 61.300 0.052 0.000 1.083 89 I CB 1.743 39.770 38.000 0.044 0.000 1.223 89 I HN 0.404 nan 8.210 nan 0.000 0.443 90 Y N 6.069 126.513 120.300 0.241 0.000 2.429 90 Y HA 0.603 5.164 4.550 0.019 0.000 0.342 90 Y C -0.413 175.674 175.900 0.312 0.000 1.004 90 Y CA -0.782 57.452 58.100 0.224 0.000 1.075 90 Y CB 1.963 40.505 38.460 0.136 0.000 1.214 90 Y HN 0.467 nan 8.280 nan 0.000 0.455 91 Y N -0.300 120.124 120.300 0.206 0.000 2.588 91 Y HA 0.685 5.243 4.550 0.013 0.000 0.343 91 Y C -1.383 174.507 175.900 -0.015 0.000 1.065 91 Y CA -2.373 55.764 58.100 0.061 0.000 1.038 91 Y CB 0.997 39.391 38.460 -0.112 0.000 1.297 91 Y HN 0.716 nan 8.280 nan 0.000 0.467 92 C N 5.431 124.707 119.300 -0.039 0.000 2.322 92 C HA 0.596 5.064 4.460 0.013 0.000 0.324 92 C C -1.944 172.940 174.990 -0.177 0.000 1.249 92 C CA -2.056 56.874 59.018 -0.147 0.000 1.453 92 C CB 0.986 28.732 27.740 0.010 0.000 2.145 92 C HN 0.777 nan 8.230 nan 0.000 0.466 93 P HA 0.126 nan 4.420 nan 0.000 0.261 93 P C -0.144 176.949 177.300 -0.346 0.000 1.268 93 P CA 0.412 63.247 63.100 -0.442 0.000 0.833 93 P CB -0.048 31.279 31.700 -0.620 0.000 1.231 94 H N -0.379 118.707 119.070 0.027 0.000 2.505 94 H HA 0.496 5.060 4.556 0.012 0.000 0.355 94 H C 0.220 175.623 175.328 0.126 0.000 1.179 94 H CA -0.041 56.067 56.048 0.101 0.000 1.343 94 H CB 0.774 30.574 29.762 0.063 0.000 1.501 94 H HN 0.030 nan 8.280 nan 0.000 0.569 95 H N 1.578 120.754 119.070 0.176 0.000 3.086 95 H HA 0.073 4.638 4.556 0.014 0.000 0.353 95 H C -2.356 173.020 175.328 0.080 0.000 1.134 95 H CA -1.980 54.127 56.048 0.099 0.000 1.248 95 H CB 2.550 32.346 29.762 0.057 0.000 1.878 95 H HN 0.480 nan 8.280 nan 0.000 0.527 96 P HA -0.091 nan 4.420 nan 0.000 0.222 96 P C 0.446 177.848 177.300 0.170 0.000 1.147 96 P CA 1.097 64.220 63.100 0.039 0.000 0.790 96 P CB 0.491 32.155 31.700 -0.060 0.000 0.780 97 Q N -0.072 119.985 119.800 0.428 0.000 2.204 97 Q HA 0.240 4.588 4.340 0.013 0.000 0.209 97 Q C 0.906 176.987 176.000 0.134 0.000 0.861 97 Q CA -0.469 55.482 55.803 0.247 0.000 0.971 97 Q CB 0.148 29.010 28.738 0.206 0.000 1.095 97 Q HN 0.150 nan 8.270 nan 0.000 0.486 98 G N 0.386 109.290 108.800 0.174 0.000 2.257 98 G HA2 -0.079 3.889 3.960 0.013 0.000 0.235 98 G HA3 -0.079 3.889 3.960 0.013 0.000 0.235 98 G C 0.522 175.442 174.900 0.034 0.000 1.225 98 G CA -0.172 44.977 45.100 0.083 0.000 0.878 98 G HN 0.202 nan 8.290 nan 0.000 0.505 99 S N 0.642 116.335 115.700 -0.013 0.000 2.470 99 S HA 0.001 4.479 4.470 0.013 0.000 0.225 99 S C 1.002 175.605 174.600 0.006 0.000 1.006 99 S CA 0.103 58.293 58.200 -0.017 0.000 0.934 99 S CB 0.353 63.521 63.200 -0.052 0.000 0.778 99 S HN 0.389 nan 8.310 nan 0.000 0.517 100 V N 3.265 123.203 119.914 0.041 0.000 2.348 100 V HA 0.204 4.332 4.120 0.013 0.000 0.270 100 V C 1.374 177.515 176.094 0.078 0.000 1.037 100 V CA -0.454 61.895 62.300 0.082 0.000 0.872 100 V CB 1.374 33.304 31.823 0.179 0.000 1.002 100 V HN 0.257 nan 8.190 nan 0.000 0.464 101 E N 3.940 124.146 120.200 0.009 0.000 2.118 101 E HA -0.257 4.101 4.350 0.013 0.000 0.195 101 E C 1.876 178.424 176.600 -0.086 0.000 0.992 101 E CA 1.960 58.346 56.400 -0.024 0.000 0.804 101 E CB 0.285 29.963 29.700 -0.036 0.000 0.741 101 E HN 0.889 nan 8.360 nan 0.000 0.458 102 E N -1.124 118.950 120.200 -0.210 0.000 2.209 102 E HA -0.180 4.177 4.350 0.013 0.000 0.196 102 E C 0.953 177.210 176.600 -0.571 0.000 0.993 102 E CA 1.090 57.202 56.400 -0.480 0.000 0.819 102 E CB -0.105 29.126 29.700 -0.782 0.000 0.745 102 E HN 0.237 nan 8.360 nan 0.000 0.477 103 F N -0.201 119.787 119.950 0.062 0.000 2.661 103 F HA 0.284 4.819 4.527 0.013 0.000 0.306 103 F C 0.795 176.683 175.800 0.148 0.000 1.094 103 F CA -0.391 57.693 58.000 0.140 0.000 1.254 103 F CB 0.441 39.460 39.000 0.032 0.000 1.040 103 F HN -0.215 nan 8.300 nan 0.000 0.562 104 R N 3.212 123.814 120.500 0.170 0.000 2.308 104 R HA 0.287 4.635 4.340 0.013 0.000 0.325 104 R C -0.684 175.653 176.300 0.062 0.000 1.161 104 R CA 0.225 56.399 56.100 0.123 0.000 1.022 104 R CB -0.141 30.201 30.300 0.070 0.000 1.091 104 R HN 0.501 nan 8.270 nan 0.000 0.497 105 Q N 0.906 120.739 119.800 0.055 0.000 2.721 105 Q HA 0.196 4.544 4.340 0.013 0.000 0.282 105 Q C -1.611 174.346 176.000 -0.072 0.000 0.932 105 Q CA -1.030 54.747 55.803 -0.043 0.000 0.816 105 Q CB 1.061 29.720 28.738 -0.132 0.000 1.506 105 Q HN 0.145 nan 8.270 nan 0.000 0.399 106 V N 1.192 121.045 119.914 -0.102 0.000 2.775 106 V HA 0.507 4.635 4.120 0.013 0.000 0.299 106 V C 0.545 176.497 176.094 -0.237 0.000 1.062 106 V CA 0.232 62.452 62.300 -0.133 0.000 1.063 106 V CB 0.613 32.378 31.823 -0.097 0.000 0.994 106 V HN 1.017 nan 8.190 nan 0.000 0.483 107 C N 1.802 120.914 119.300 -0.313 0.000 3.340 107 C HA 0.564 5.032 4.460 0.013 0.000 0.333 107 C C 0.531 175.192 174.990 -0.547 0.000 1.464 107 C CA -0.652 58.138 59.018 -0.380 0.000 1.337 107 C CB 1.571 29.079 27.740 -0.386 0.000 1.740 107 C HN 0.703 nan 8.230 nan 0.000 0.450 108 D N -0.255 119.926 120.400 -0.365 0.000 2.360 108 D HA 0.085 4.733 4.640 0.013 0.000 0.210 108 D C 1.668 177.885 176.300 -0.138 0.000 1.047 108 D CA 0.998 54.803 54.000 -0.324 0.000 0.854 108 D CB 0.247 40.950 40.800 -0.162 0.000 0.936 108 D HN 0.817 nan 8.370 nan 0.000 0.514 109 C N -0.237 119.017 119.300 -0.077 0.000 2.912 109 C HA 0.352 4.820 4.460 0.013 0.000 0.274 109 C C 1.286 176.318 174.990 0.070 0.000 1.248 109 C CA -0.806 58.223 59.018 0.018 0.000 1.694 109 C CB -0.951 26.812 27.740 0.039 0.000 2.024 109 C HN -0.072 nan 8.230 nan 0.000 0.605 110 R N 2.712 123.271 120.500 0.098 0.000 2.242 110 R HA 0.253 4.600 4.340 0.013 0.000 0.334 110 R C -0.281 176.133 176.300 0.190 0.000 1.071 110 R CA -0.037 56.152 56.100 0.147 0.000 0.922 110 R CB 0.313 30.698 30.300 0.143 0.000 1.023 110 R HN 0.484 nan 8.270 nan 0.000 0.458 111 K N 6.029 126.486 120.400 0.096 0.000 2.524 111 K HA -0.008 4.319 4.320 0.013 0.000 0.279 111 K C -1.557 175.048 176.600 0.007 0.000 0.993 111 K CA -0.947 55.364 56.287 0.039 0.000 1.030 111 K CB 0.598 33.110 32.500 0.020 0.000 0.891 111 K HN 0.506 nan 8.250 nan 0.000 0.488 112 P HA -0.084 nan 4.420 nan 0.000 0.242 112 P C -0.576 176.637 177.300 -0.144 0.000 1.197 112 P CA 0.652 63.679 63.100 -0.122 0.000 0.765 112 P CB 0.088 31.692 31.700 -0.161 0.000 0.936 113 H N 2.247 121.291 119.070 -0.043 0.000 2.897 113 H HA 0.061 4.624 4.556 0.012 0.000 0.347 113 H C -1.235 174.056 175.328 -0.063 0.000 1.068 113 H CA -0.869 55.149 56.048 -0.050 0.000 1.426 113 H CB 0.163 29.899 29.762 -0.043 0.000 1.410 113 H HN 0.109 nan 8.280 nan 0.000 0.597 114 P HA 0.045 nan 4.420 nan 0.000 0.261 114 P C 1.360 178.621 177.300 -0.064 0.000 1.352 114 P CA 0.350 63.420 63.100 -0.049 0.000 0.891 114 P CB 0.282 31.934 31.700 -0.080 0.000 1.383 115 G N 1.430 110.217 108.800 -0.021 0.000 2.556 115 G HA2 -0.307 3.661 3.960 0.013 0.000 0.220 115 G HA3 -0.307 3.661 3.960 0.013 0.000 0.220 115 G C 1.509 176.354 174.900 -0.092 0.000 1.156 115 G CA 0.966 46.038 45.100 -0.047 0.000 0.766 115 G HN 0.208 nan 8.290 nan 0.000 0.583 116 M N -0.552 118.993 119.600 -0.092 0.000 2.159 116 M HA 0.001 4.489 4.480 0.013 0.000 0.263 116 M C 2.478 178.585 176.300 -0.322 0.000 1.063 116 M CA 0.948 56.147 55.300 -0.169 0.000 1.110 116 M CB -0.291 32.288 32.600 -0.034 0.000 1.374 116 M HN 0.165 nan 8.290 nan 0.000 0.411 117 L N -0.137 120.924 121.223 -0.269 0.000 2.109 117 L HA -0.116 4.232 4.340 0.013 0.000 0.207 117 L C 2.197 178.920 176.870 -0.244 0.000 1.086 117 L CA 1.399 56.007 54.840 -0.387 0.000 0.760 117 L CB -0.840 40.847 42.059 -0.620 0.000 0.910 117 L HN 0.262 nan 8.230 nan 0.000 0.437 118 L N -1.634 119.481 121.223 -0.179 0.000 2.046 118 L HA -0.204 4.144 4.340 0.013 0.000 0.208 118 L C 2.734 179.557 176.870 -0.079 0.000 1.077 118 L CA 1.379 56.161 54.840 -0.097 0.000 0.747 118 L CB -0.732 41.286 42.059 -0.069 0.000 0.896 118 L HN 0.287 nan 8.230 nan 0.000 0.432 119 S N -0.148 115.468 115.700 -0.140 0.000 2.359 119 S HA -0.209 4.269 4.470 0.013 0.000 0.224 119 S C 2.147 176.675 174.600 -0.119 0.000 1.035 119 S CA 1.394 59.524 58.200 -0.116 0.000 1.018 119 S CB -0.115 63.003 63.200 -0.137 0.000 0.876 119 S HN 0.445 nan 8.310 nan 0.000 0.448 120 A N 1.932 124.529 122.820 -0.372 0.000 1.902 120 A HA -0.109 4.219 4.320 0.013 0.000 0.217 120 A C 2.202 179.857 177.584 0.119 0.000 1.181 120 A CA 1.716 53.689 52.037 -0.108 0.000 0.623 120 A CB -0.811 18.152 19.000 -0.061 0.000 0.818 120 A HN 0.627 nan 8.150 nan 0.000 0.443 121 R N -0.321 120.242 120.500 0.105 0.000 2.096 121 R HA -0.203 4.145 4.340 0.013 0.000 0.240 121 R C 1.355 177.701 176.300 0.077 0.000 1.139 121 R CA 2.119 58.294 56.100 0.124 0.000 0.952 121 R CB -0.416 29.937 30.300 0.090 0.000 0.854 121 R HN 0.468 nan 8.270 nan 0.000 0.436 122 D N -0.752 119.689 120.400 0.069 0.000 2.123 122 D HA -0.165 4.483 4.640 0.013 0.000 0.200 122 D C 1.598 177.893 176.300 -0.007 0.000 0.976 122 D CA 1.035 55.080 54.000 0.074 0.000 0.831 122 D CB -0.371 40.483 40.800 0.090 0.000 0.974 122 D HN 0.308 nan 8.370 nan 0.000 0.469 123 Y N 0.760 121.006 120.300 -0.089 0.000 2.286 123 Y HA 0.043 4.600 4.550 0.012 0.000 0.293 123 Y C 1.786 177.485 175.900 -0.334 0.000 1.124 123 Y CA 1.132 59.156 58.100 -0.126 0.000 1.178 123 Y CB 0.012 38.511 38.460 0.064 0.000 1.010 123 Y HN -0.119 nan 8.280 nan 0.000 0.536 124 L N -0.699 120.347 121.223 -0.296 0.000 2.693 124 L HA 0.111 4.459 4.340 0.013 0.000 0.235 124 L C -0.347 176.363 176.870 -0.267 0.000 1.127 124 L CA 0.024 54.672 54.840 -0.321 0.000 0.914 124 L CB -0.171 41.874 42.059 -0.024 0.000 1.193 124 L HN 0.180 nan 8.230 nan 0.000 0.502 125 H N 0.144 119.225 119.070 0.018 0.000 2.765 125 H HA -0.100 4.460 4.556 0.005 0.000 0.332 125 H C -0.077 175.274 175.328 0.037 0.000 1.180 125 H CA 0.476 56.536 56.048 0.021 0.000 1.142 125 H CB -1.903 27.854 29.762 -0.009 0.000 1.576 125 H HN 0.285 nan 8.280 nan 0.000 0.420 126 I N 1.281 121.930 120.570 0.133 0.000 2.396 126 I HA 0.046 4.224 4.170 0.013 0.000 0.292 126 I C 1.036 177.232 176.117 0.132 0.000 0.999 126 I CA -0.299 61.079 61.300 0.130 0.000 1.310 126 I CB 1.206 39.308 38.000 0.170 0.000 1.404 126 I HN 0.127 nan 8.210 nan 0.000 0.496 127 D N 7.223 127.691 120.400 0.113 0.000 2.422 127 D HA 0.103 4.751 4.640 0.013 0.000 0.227 127 D C 0.894 177.265 176.300 0.118 0.000 1.190 127 D CA -0.248 53.809 54.000 0.094 0.000 0.905 127 D CB 0.840 41.682 40.800 0.069 0.000 1.034 127 D HN 0.339 nan 8.370 nan 0.000 0.507 128 M N 2.586 122.252 119.600 0.111 0.000 2.159 128 M HA -0.089 4.399 4.480 0.013 0.000 0.263 128 M C 1.983 178.318 176.300 0.057 0.000 1.063 128 M CA 0.818 56.189 55.300 0.119 0.000 1.110 128 M CB -1.287 31.352 32.600 0.065 0.000 1.374 128 M HN 0.475 nan 8.290 nan 0.000 0.411 129 A N -0.041 122.793 122.820 0.023 0.000 2.067 129 A HA 0.139 4.467 4.320 0.013 0.000 0.219 129 A C 2.128 179.692 177.584 -0.033 0.000 1.158 129 A CA 1.652 53.678 52.037 -0.019 0.000 0.661 129 A CB -0.591 18.401 19.000 -0.014 0.000 0.801 129 A HN 0.484 nan 8.150 nan 0.000 0.452 130 A N -0.836 121.998 122.820 0.023 0.000 2.345 130 A HA 0.514 4.842 4.320 0.013 0.000 0.225 130 A C 0.957 178.624 177.584 0.139 0.000 1.243 130 A CA 0.262 52.334 52.037 0.059 0.000 0.875 130 A CB -0.079 18.978 19.000 0.095 0.000 0.929 130 A HN 0.315 nan 8.150 nan 0.000 0.502 131 S N -1.437 114.314 115.700 0.086 0.000 2.730 131 S HA 0.727 5.205 4.470 0.013 0.000 0.284 131 S C -0.947 173.610 174.600 -0.071 0.000 1.153 131 S CA -0.193 58.127 58.200 0.200 0.000 0.995 131 S CB 0.514 63.909 63.200 0.324 0.000 1.058 131 S HN 0.356 nan 8.310 nan 0.000 0.552 132 Y N 0.256 120.579 120.300 0.038 0.000 2.512 132 Y HA 0.616 5.187 4.550 0.034 0.000 0.348 132 Y C -0.279 175.673 175.900 0.087 0.000 0.990 132 Y CA -1.026 57.040 58.100 -0.056 0.000 1.033 132 Y CB 1.775 40.112 38.460 -0.204 0.000 1.259 132 Y HN 0.488 nan 8.280 nan 0.000 0.461 133 M N 2.958 122.654 119.600 0.159 0.000 2.311 133 M HA 0.698 5.186 4.480 0.013 0.000 0.325 133 M C -2.156 174.211 176.300 0.111 0.000 1.061 133 M CA -0.682 54.713 55.300 0.159 0.000 0.957 133 M CB 1.322 33.950 32.600 0.047 0.000 1.646 133 M HN 0.312 nan 8.290 nan 0.000 0.434 134 V N 5.046 125.033 119.914 0.122 0.000 2.444 134 V HA 0.995 5.123 4.120 0.013 0.000 0.294 134 V C 0.278 176.422 176.094 0.084 0.000 1.022 134 V CA -0.228 62.129 62.300 0.094 0.000 0.850 134 V CB 0.787 32.660 31.823 0.084 0.000 0.992 134 V HN 1.022 nan 8.190 nan 0.000 0.426 135 G N 2.898 111.738 108.800 0.066 0.000 2.682 135 G HA2 0.595 4.563 3.960 0.013 0.000 0.303 135 G HA3 0.595 4.563 3.960 0.013 0.000 0.303 135 G C -0.757 174.167 174.900 0.041 0.000 1.341 135 G CA 0.107 45.238 45.100 0.053 0.000 0.784 135 G HN 0.578 nan 8.290 nan 0.000 0.497 136 D N -1.480 118.937 120.400 0.028 0.000 2.503 136 D HA 0.165 4.813 4.640 0.013 0.000 0.218 136 D C 0.427 176.735 176.300 0.014 0.000 1.183 136 D CA 0.055 54.066 54.000 0.019 0.000 0.827 136 D CB 0.295 41.099 40.800 0.007 0.000 1.034 136 D HN 0.696 nan 8.370 nan 0.000 0.510 137 K N -1.032 119.377 120.400 0.014 0.000 2.555 137 K HA 0.323 4.651 4.320 0.013 0.000 0.279 137 K C 0.200 176.802 176.600 0.004 0.000 0.986 137 K CA -0.941 55.351 56.287 0.008 0.000 0.880 137 K CB 1.535 34.038 32.500 0.006 0.000 1.474 137 K HN -0.147 nan 8.250 nan 0.000 0.433 138 L N 1.494 122.716 121.223 -0.001 0.000 2.021 138 L HA -0.197 4.151 4.340 0.013 0.000 0.215 138 L C 1.781 178.640 176.870 -0.018 0.000 1.074 138 L CA 2.181 57.016 54.840 -0.009 0.000 0.760 138 L CB -0.736 41.316 42.059 -0.012 0.000 0.889 138 L HN 0.872 nan 8.230 nan 0.000 0.433 139 E N -0.036 120.154 120.200 -0.017 0.000 2.160 139 E HA -0.207 4.151 4.350 0.013 0.000 0.195 139 E C 1.905 178.490 176.600 -0.026 0.000 0.991 139 E CA 1.433 57.817 56.400 -0.027 0.000 0.810 139 E CB -0.370 29.320 29.700 -0.017 0.000 0.742 139 E HN 0.604 nan 8.360 nan 0.000 0.466 140 D N -0.380 120.014 120.400 -0.011 0.000 2.117 140 D HA -0.108 4.540 4.640 0.013 0.000 0.198 140 D C 1.785 178.068 176.300 -0.027 0.000 0.982 140 D CA 0.921 54.916 54.000 -0.009 0.000 0.828 140 D CB -0.097 40.711 40.800 0.012 0.000 0.967 140 D HN 0.167 nan 8.370 nan 0.000 0.464 141 M N 0.627 120.212 119.600 -0.024 0.000 2.175 141 M HA -0.088 4.400 4.480 0.013 0.000 0.264 141 M C 2.109 178.378 176.300 -0.052 0.000 1.063 141 M CA 1.212 56.491 55.300 -0.035 0.000 1.119 141 M CB -1.039 31.547 32.600 -0.023 0.000 1.377 141 M HN 0.076 nan 8.290 nan 0.000 0.415 142 Q N -0.013 119.756 119.800 -0.052 0.000 2.124 142 Q HA -0.072 4.276 4.340 0.013 0.000 0.202 142 Q C 2.255 178.207 176.000 -0.080 0.000 0.977 142 Q CA 1.661 57.425 55.803 -0.066 0.000 0.850 142 Q CB -0.287 28.408 28.738 -0.072 0.000 0.901 142 Q HN 0.585 nan 8.270 nan 0.000 0.429 143 A N 1.047 123.819 122.820 -0.080 0.000 1.930 143 A HA -0.080 4.248 4.320 0.013 0.000 0.217 143 A C 2.286 179.796 177.584 -0.124 0.000 1.175 143 A CA 1.460 53.441 52.037 -0.094 0.000 0.627 143 A CB -0.686 18.266 19.000 -0.081 0.000 0.815 143 A HN 0.387 nan 8.150 nan 0.000 0.443 144 A N -0.673 122.074 122.820 -0.122 0.000 1.902 144 A HA -0.017 4.311 4.320 0.013 0.000 0.217 144 A C 2.328 179.837 177.584 -0.126 0.000 1.181 144 A CA 1.749 53.697 52.037 -0.147 0.000 0.623 144 A CB -1.077 17.854 19.000 -0.115 0.000 0.818 144 A HN 0.828 nan 8.150 nan 0.000 0.443 145 V N -0.154 119.701 119.914 -0.098 0.000 2.427 145 V HA -0.135 3.993 4.120 0.013 0.000 0.248 145 V C 2.712 178.757 176.094 -0.081 0.000 1.051 145 V CA 2.258 64.508 62.300 -0.084 0.000 1.048 145 V CB -0.738 31.044 31.823 -0.068 0.000 0.666 145 V HN 0.590 nan 8.190 nan 0.000 0.456 146 A N -0.185 122.585 122.820 -0.084 0.000 1.972 146 A HA 0.028 4.356 4.320 0.013 0.000 0.219 146 A C 2.222 179.757 177.584 -0.082 0.000 1.169 146 A CA 1.939 53.931 52.037 -0.075 0.000 0.635 146 A CB -0.744 18.213 19.000 -0.072 0.000 0.810 146 A HN 0.928 nan 8.150 nan 0.000 0.446 147 A N -1.704 121.048 122.820 -0.113 0.000 2.275 147 A HA 0.306 4.634 4.320 0.013 0.000 0.212 147 A C 0.908 178.429 177.584 -0.105 0.000 1.201 147 A CA 0.765 52.723 52.037 -0.131 0.000 0.843 147 A CB -0.434 18.431 19.000 -0.225 0.000 0.873 147 A HN 0.654 nan 8.150 nan 0.000 0.492 148 N N -1.445 117.202 118.700 -0.089 0.000 2.776 148 N HA -0.139 4.609 4.740 0.013 0.000 0.250 148 N C -0.522 174.945 175.510 -0.072 0.000 1.112 148 N CA 0.849 53.858 53.050 -0.069 0.000 0.733 148 N CB -2.036 36.425 38.487 -0.044 0.000 1.097 148 N HN 0.161 nan 8.380 nan 0.000 0.558 149 V N 0.245 120.099 119.914 -0.100 0.000 2.529 149 V HA 0.254 4.382 4.120 0.013 0.000 0.292 149 V C 2.134 178.148 176.094 -0.133 0.000 1.028 149 V CA 0.702 62.948 62.300 -0.089 0.000 1.074 149 V CB 0.849 32.608 31.823 -0.107 0.000 0.958 149 V HN 0.457 nan 8.190 nan 0.000 0.481 150 G N 4.428 113.130 108.800 -0.164 0.000 2.440 150 G HA2 -0.099 3.869 3.960 0.013 0.000 0.218 150 G HA3 -0.099 3.869 3.960 0.013 0.000 0.218 150 G C 0.643 175.334 174.900 -0.348 0.000 1.154 150 G CA 0.799 45.759 45.100 -0.233 0.000 0.767 150 G HN 0.626 nan 8.290 nan 0.000 0.552 151 T N 0.648 114.892 114.554 -0.518 0.000 2.841 151 T HA 0.503 4.861 4.350 0.013 0.000 0.285 151 T C -0.837 173.614 174.700 -0.414 0.000 0.991 151 T CA -0.578 61.141 62.100 -0.635 0.000 0.966 151 T CB 2.076 70.257 68.868 -1.145 0.000 0.962 151 T HN 0.076 nan 8.240 nan 0.000 0.438 152 K N 2.432 122.647 120.400 -0.308 0.000 2.293 152 K HA 0.657 4.985 4.320 0.013 0.000 0.267 152 K C -0.993 175.554 176.600 -0.089 0.000 1.010 152 K CA -0.762 55.436 56.287 -0.148 0.000 0.875 152 K CB 1.753 34.192 32.500 -0.102 0.000 1.106 152 K HN 0.281 nan 8.250 nan 0.000 0.450 153 V N 5.076 124.990 119.914 0.000 0.000 2.444 153 V HA 0.353 4.481 4.120 0.013 0.000 0.294 153 V C -0.284 175.872 176.094 0.103 0.000 1.022 153 V CA -0.926 61.438 62.300 0.108 0.000 0.850 153 V CB 1.357 33.283 31.823 0.173 0.000 0.992 153 V HN 0.645 nan 8.190 nan 0.000 0.426 154 L N 5.206 126.499 121.223 0.117 0.000 2.343 154 L HA 0.750 5.098 4.340 0.013 0.000 0.275 154 L C -0.075 176.849 176.870 0.089 0.000 1.056 154 L CA -0.682 54.208 54.840 0.084 0.000 0.804 154 L CB 1.912 44.012 42.059 0.068 0.000 1.203 154 L HN 0.628 nan 8.230 nan 0.000 0.440 155 V N 0.100 120.052 119.914 0.063 0.000 3.019 155 V HA 0.529 4.657 4.120 0.013 0.000 0.317 155 V C 0.346 176.459 176.094 0.031 0.000 1.094 155 V CA -0.919 61.412 62.300 0.051 0.000 1.000 155 V CB 1.889 33.740 31.823 0.046 0.000 1.060 155 V HN 0.729 nan 8.190 nan 0.000 0.443 156 R N 0.243 120.757 120.500 0.023 0.000 2.388 156 R HA 0.148 4.496 4.340 0.013 0.000 0.247 156 R C 1.154 177.454 176.300 -0.000 0.000 0.931 156 R CA 0.691 56.798 56.100 0.011 0.000 1.082 156 R CB 0.079 30.386 30.300 0.011 0.000 1.135 156 R HN 0.971 nan 8.270 nan 0.000 0.525 157 T N -3.006 111.546 114.554 -0.003 0.000 3.144 157 T HA 0.211 4.569 4.350 0.013 0.000 0.249 157 T C 0.977 175.653 174.700 -0.039 0.000 1.089 157 T CA 0.059 62.148 62.100 -0.019 0.000 0.989 157 T CB 0.778 69.636 68.868 -0.015 0.000 0.992 157 T HN 0.220 nan 8.240 nan 0.000 0.540 158 G N 0.759 109.541 108.800 -0.030 0.000 3.286 158 G HA2 0.478 4.446 3.960 0.013 0.000 0.166 158 G HA3 0.478 4.446 3.960 0.013 0.000 0.166 158 G C -0.843 174.036 174.900 -0.036 0.000 1.155 158 G CA -1.051 44.023 45.100 -0.042 0.000 0.871 158 G HN 0.383 nan 8.290 nan 0.000 0.637 159 K N 1.241 121.622 120.400 -0.031 0.000 2.527 159 K HA 0.146 4.474 4.320 0.013 0.000 0.278 159 K C -2.148 174.444 176.600 -0.014 0.000 0.981 159 K CA -0.664 55.608 56.287 -0.025 0.000 1.009 159 K CB 0.294 32.782 32.500 -0.019 0.000 0.895 159 K HN -0.015 nan 8.250 nan 0.000 0.493 160 P HA -0.075 nan 4.420 nan 0.000 0.262 160 P C -0.461 176.839 177.300 -0.000 0.000 1.182 160 P CA -0.022 63.075 63.100 -0.005 0.000 0.761 160 P CB 0.250 31.948 31.700 -0.004 0.000 0.795 161 I N 2.839 123.412 120.570 0.004 0.000 2.618 161 I HA 0.031 4.209 4.170 0.013 0.000 0.284 161 I C 1.304 177.425 176.117 0.008 0.000 1.146 161 I CA 0.550 61.855 61.300 0.009 0.000 1.425 161 I CB -0.251 37.757 38.000 0.015 0.000 1.383 161 I HN 0.387 nan 8.210 nan 0.000 0.562 162 T N 4.105 118.664 114.554 0.008 0.000 2.943 162 T HA 0.428 4.786 4.350 0.013 0.000 0.284 162 T C -1.932 172.773 174.700 0.008 0.000 1.015 162 T CA -1.849 60.254 62.100 0.006 0.000 1.042 162 T CB 1.838 70.709 68.868 0.004 0.000 1.055 162 T HN 0.270 nan 8.240 nan 0.000 0.500 163 P HA -0.049 nan 4.420 nan 0.000 0.216 163 P C 1.130 178.433 177.300 0.006 0.000 1.150 163 P CA 0.985 64.089 63.100 0.008 0.000 0.837 163 P CB 0.088 31.791 31.700 0.006 0.000 0.786 164 E N -0.262 119.940 120.200 0.003 0.000 2.077 164 E HA -0.121 4.237 4.350 0.013 0.000 0.193 164 E C 2.142 178.742 176.600 0.000 0.000 0.989 164 E CA 1.447 57.847 56.400 -0.000 0.000 0.800 164 E CB -1.196 28.501 29.700 -0.004 0.000 0.746 164 E HN 0.137 nan 8.360 nan 0.000 0.452 165 A N 1.197 124.019 122.820 0.003 0.000 1.883 165 A HA -0.273 4.055 4.320 0.013 0.000 0.217 165 A C 1.997 179.589 177.584 0.013 0.000 1.186 165 A CA 1.777 53.818 52.037 0.006 0.000 0.624 165 A CB -0.521 18.485 19.000 0.009 0.000 0.822 165 A HN 0.230 nan 8.150 nan 0.000 0.444 166 E N -0.051 120.160 120.200 0.018 0.000 2.077 166 E HA -0.193 4.165 4.350 0.013 0.000 0.193 166 E C 1.726 178.339 176.600 0.023 0.000 0.989 166 E CA 1.074 57.489 56.400 0.026 0.000 0.800 166 E CB -0.285 29.431 29.700 0.026 0.000 0.746 166 E HN 0.543 nan 8.360 nan 0.000 0.452 167 N N 0.815 119.523 118.700 0.013 0.000 2.192 167 N HA -0.163 4.585 4.740 0.013 0.000 0.188 167 N C 1.408 176.920 175.510 0.004 0.000 1.013 167 N CA 1.436 54.491 53.050 0.009 0.000 0.863 167 N CB -0.181 38.307 38.487 0.002 0.000 0.990 167 N HN 0.149 nan 8.380 nan 0.000 0.430 168 A N -0.806 122.015 122.820 0.000 0.000 2.308 168 A HA 0.568 4.896 4.320 0.013 0.000 0.217 168 A C 0.831 178.410 177.584 -0.010 0.000 1.216 168 A CA 0.119 52.149 52.037 -0.010 0.000 0.864 168 A CB 0.116 19.106 19.000 -0.018 0.000 0.902 168 A HN 0.256 nan 8.150 nan 0.000 0.499 169 A N -0.571 122.254 122.820 0.009 0.000 2.311 169 A HA 0.573 4.901 4.320 0.013 0.000 0.334 169 A C 0.177 177.781 177.584 0.033 0.000 1.139 169 A CA -0.357 51.691 52.037 0.017 0.000 0.830 169 A CB 0.738 19.766 19.000 0.046 0.000 1.234 169 A HN 0.157 nan 8.150 nan 0.000 0.483 170 D N -0.364 120.046 120.400 0.017 0.000 2.259 170 D HA 0.036 4.684 4.640 0.013 0.000 0.216 170 D C -0.482 176.015 176.300 0.329 0.000 0.961 170 D CA 1.222 55.260 54.000 0.064 0.000 0.878 170 D CB 0.170 40.876 40.800 -0.157 0.000 1.009 170 D HN 0.562 nan 8.370 nan 0.000 0.490 171 W N 0.765 122.084 121.300 0.032 0.000 2.781 171 W HA 0.500 5.180 4.660 0.033 0.000 0.345 171 W C -0.703 175.834 176.519 0.030 0.000 1.085 171 W CA -0.992 56.375 57.345 0.037 0.000 1.198 171 W CB 1.089 30.584 29.460 0.059 0.000 1.423 171 W HN -0.475 nan 8.180 nan 0.000 0.532 172 V N 4.461 124.517 119.914 0.237 0.000 2.443 172 V HA 0.479 4.607 4.120 0.013 0.000 0.293 172 V C -0.202 175.947 176.094 0.092 0.000 1.021 172 V CA -0.804 61.580 62.300 0.138 0.000 0.848 172 V CB 1.118 32.991 31.823 0.084 0.000 0.998 172 V HN 0.360 nan 8.190 nan 0.000 0.424 173 L N 3.103 124.384 121.223 0.096 0.000 2.319 173 L HA 0.605 4.953 4.340 0.013 0.000 0.267 173 L C 1.099 177.991 176.870 0.036 0.000 1.011 173 L CA -0.854 54.017 54.840 0.053 0.000 0.818 173 L CB 1.822 43.925 42.059 0.074 0.000 1.316 173 L HN 0.438 nan 8.230 nan 0.000 0.432 174 N N 0.294 119.004 118.700 0.016 0.000 2.120 174 N HA -0.093 4.655 4.740 0.013 0.000 0.188 174 N C 0.437 175.958 175.510 0.018 0.000 1.024 174 N CA 1.153 54.211 53.050 0.013 0.000 0.852 174 N CB 0.086 38.575 38.487 0.003 0.000 1.003 174 N HN 0.722 nan 8.380 nan 0.000 0.424 175 S N -1.737 113.977 115.700 0.023 0.000 2.636 175 S HA 0.229 4.707 4.470 0.013 0.000 0.268 175 S C 0.349 174.969 174.600 0.033 0.000 1.159 175 S CA -0.787 57.429 58.200 0.027 0.000 0.815 175 S CB 0.473 63.685 63.200 0.021 0.000 1.130 175 S HN -0.054 nan 8.310 nan 0.000 0.471 176 L N 1.814 123.059 121.223 0.037 0.000 2.187 176 L HA 0.226 4.574 4.340 0.013 0.000 0.213 176 L C 2.521 179.404 176.870 0.021 0.000 1.100 176 L CA 2.628 57.489 54.840 0.034 0.000 0.765 176 L CB -1.217 40.867 42.059 0.042 0.000 0.904 176 L HN 0.952 nan 8.230 nan 0.000 0.437 177 A N -1.037 121.796 122.820 0.022 0.000 2.070 177 A HA -0.184 4.144 4.320 0.013 0.000 0.220 177 A C 1.836 179.423 177.584 0.004 0.000 1.159 177 A CA 1.759 53.804 52.037 0.013 0.000 0.656 177 A CB -0.616 18.393 19.000 0.016 0.000 0.800 177 A HN 0.586 nan 8.150 nan 0.000 0.453 178 D N -0.796 119.607 120.400 0.005 0.000 2.349 178 D HA 0.002 4.650 4.640 0.013 0.000 0.215 178 D C 1.617 177.914 176.300 -0.005 0.000 1.016 178 D CA 0.228 54.224 54.000 -0.005 0.000 0.870 178 D CB 0.096 40.891 40.800 -0.008 0.000 0.917 178 D HN 0.380 nan 8.370 nan 0.000 0.524 179 L N 1.585 122.810 121.223 0.004 0.000 2.017 179 L HA -0.036 4.312 4.340 0.013 0.000 0.208 179 L C -0.922 175.929 176.870 -0.032 0.000 1.073 179 L CA 1.971 56.813 54.840 0.004 0.000 0.745 179 L CB -1.237 40.798 42.059 -0.039 0.000 0.894 179 L HN -0.094 nan 8.230 nan 0.000 0.432 180 P HA -0.166 nan 4.420 nan 0.000 0.215 180 P C 1.503 178.803 177.300 -0.000 0.000 1.153 180 P CA 1.223 64.309 63.100 -0.024 0.000 0.853 180 P CB -0.066 31.630 31.700 -0.008 0.000 0.788 181 Q N -0.759 119.036 119.800 -0.009 0.000 2.079 181 Q HA -0.081 4.267 4.340 0.013 0.000 0.200 181 Q C 2.214 178.196 176.000 -0.029 0.000 0.974 181 Q CA 1.780 57.575 55.803 -0.014 0.000 0.840 181 Q CB -1.080 27.643 28.738 -0.025 0.000 0.898 181 Q HN 0.161 nan 8.270 nan 0.000 0.430 182 A N 0.605 123.392 122.820 -0.054 0.000 1.933 182 A HA -0.141 4.187 4.320 0.013 0.000 0.218 182 A C 2.131 179.716 177.584 0.002 0.000 1.175 182 A CA 1.058 53.009 52.037 -0.144 0.000 0.628 182 A CB -0.554 18.288 19.000 -0.263 0.000 0.814 182 A HN 0.319 nan 8.150 nan 0.000 0.444 183 I N -0.750 119.891 120.570 0.120 0.000 2.233 183 I HA -0.227 3.951 4.170 0.013 0.000 0.243 183 I C 2.391 178.611 176.117 0.173 0.000 1.093 183 I CA 1.378 62.808 61.300 0.217 0.000 1.380 183 I CB -0.353 37.677 38.000 0.050 0.000 1.067 183 I HN 0.263 nan 8.210 nan 0.000 0.413 184 K N 1.011 121.472 120.400 0.102 0.000 2.113 184 K HA -0.265 4.063 4.320 0.013 0.000 0.208 184 K C 2.063 178.705 176.600 0.069 0.000 1.047 184 K CA 1.527 57.863 56.287 0.082 0.000 0.928 184 K CB -0.220 32.309 32.500 0.049 0.000 0.716 184 K HN 0.170 nan 8.250 nan 0.000 0.446 185 K N 1.220 121.648 120.400 0.046 0.000 2.515 185 K HA -0.129 4.199 4.320 0.013 0.000 0.196 185 K C 1.747 178.382 176.600 0.057 0.000 1.038 185 K CA 0.904 57.205 56.287 0.024 0.000 0.967 185 K CB 0.188 32.669 32.500 -0.031 0.000 0.780 185 K HN 0.175 nan 8.250 nan 0.000 0.483 186 Q N 0.274 120.146 119.800 0.120 0.000 2.331 186 Q HA -0.026 4.322 4.340 0.013 0.000 0.203 186 Q C -0.317 175.760 176.000 0.128 0.000 0.944 186 Q CA 0.345 56.247 55.803 0.165 0.000 0.892 186 Q CB 0.253 29.164 28.738 0.288 0.000 0.983 186 Q HN 0.323 nan 8.270 nan 0.000 0.482 187 Q N 0.000 119.865 119.800 0.109 0.000 2.315 187 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 187 Q CA 0.000 55.853 55.803 0.084 0.000 1.022 187 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 187 Q HN 0.000 nan 8.270 nan 0.000 0.481