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 3l53_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELILNQRPY PRDLGKIVCV GRNYAAHAKE LNNPIPSSPI LFIKPASSAV DATA SEQUENCE PFGPVFSIPK DQGSVHHELE IAILIGKALS RASTEQVAES IAGIGLGLDL DATA SEQUENCE TLRDVQDQLK EKGHPWERAK SFDGACPLTE FVAVNLASED EWQAIGLTLE DATA SEQUENCE KNGQFQQQGS SAEXLFPILP LIAHXSEHFS LQPGDVILTG TPAGVGPLEV DATA SEQUENCE GDSLSAKLSL EDNVLLTCDG VVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.620 177.584 0.060 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 E N 0.645 120.888 120.200 0.073 0.000 2.234 3 E HA 0.643 4.994 4.350 0.001 0.000 0.266 3 E C -1.224 175.451 176.600 0.126 0.000 0.877 3 E CA -0.583 55.872 56.400 0.092 0.000 0.758 3 E CB 1.247 30.992 29.700 0.075 0.000 1.170 3 E HN 0.605 nan 8.360 nan 0.000 0.415 4 L N 4.000 125.321 121.223 0.163 0.000 2.439 4 L HA 0.452 4.792 4.340 0.001 0.000 0.261 4 L C -0.011 176.991 176.870 0.220 0.000 1.153 4 L CA -0.491 54.477 54.840 0.213 0.000 0.808 4 L CB 0.711 42.874 42.059 0.174 0.000 1.126 4 L HN 0.500 nan 8.230 nan 0.000 0.460 5 I N 2.435 123.152 120.570 0.245 0.000 2.406 5 I HA 0.342 4.513 4.170 0.001 0.000 0.290 5 I C -0.996 175.266 176.117 0.242 0.000 0.999 5 I CA -0.541 60.881 61.300 0.203 0.000 1.124 5 I CB 2.039 40.120 38.000 0.135 0.000 1.289 5 I HN 0.289 nan 8.210 nan 0.000 0.441 6 L N 7.618 128.965 121.223 0.208 0.000 2.356 6 L HA 0.541 4.881 4.340 0.001 0.000 0.277 6 L C -0.108 176.845 176.870 0.138 0.000 0.996 6 L CA -0.109 54.840 54.840 0.182 0.000 0.822 6 L CB 0.980 43.150 42.059 0.186 0.000 1.256 6 L HN 0.593 nan 8.230 nan 0.000 0.413 7 N N 4.409 123.173 118.700 0.106 0.000 2.727 7 N HA -0.273 4.468 4.740 0.001 0.000 0.249 7 N C 0.123 175.671 175.510 0.063 0.000 1.048 7 N CA 1.300 54.393 53.050 0.072 0.000 0.714 7 N CB -1.057 37.472 38.487 0.070 0.000 0.959 7 N HN 0.907 nan 8.380 nan 0.000 0.544 8 Q N -3.995 115.842 119.800 0.062 0.000 2.416 8 Q HA -0.311 4.029 4.340 0.001 0.000 0.235 8 Q C 0.194 176.227 176.000 0.056 0.000 0.773 8 Q CA 1.986 57.818 55.803 0.049 0.000 1.286 8 Q CB -0.883 27.874 28.738 0.031 0.000 1.556 8 Q HN 0.877 nan 8.270 nan 0.000 0.650 9 R N -1.371 119.174 120.500 0.074 0.000 2.888 9 R HA 0.767 5.107 4.340 0.001 0.000 0.264 9 R C -3.127 173.233 176.300 0.100 0.000 1.045 9 R CA -2.355 53.788 56.100 0.072 0.000 0.962 9 R CB 0.933 31.267 30.300 0.056 0.000 1.210 9 R HN -0.294 nan 8.270 nan 0.000 0.479 10 P HA -0.029 nan 4.420 nan 0.000 0.271 10 P C -1.389 175.992 177.300 0.135 0.000 1.216 10 P CA -0.057 63.106 63.100 0.106 0.000 0.771 10 P CB 0.133 31.871 31.700 0.063 0.000 0.864 11 Y N 6.600 126.921 120.300 0.036 0.000 2.425 11 Y HA 0.148 4.698 4.550 0.001 0.000 0.331 11 Y C -1.288 174.617 175.900 0.008 0.000 1.157 11 Y CA -1.731 56.379 58.100 0.017 0.000 1.372 11 Y CB 0.187 38.649 38.460 0.004 0.000 1.253 11 Y HN 0.452 nan 8.280 nan 0.000 0.536 12 P HA -0.040 nan 4.420 nan 0.000 0.230 12 P C -0.620 176.497 177.300 -0.305 0.000 1.158 12 P CA 1.173 64.051 63.100 -0.370 0.000 0.769 12 P CB 0.295 31.761 31.700 -0.389 0.000 0.807 13 R N 0.901 121.181 120.500 -0.367 0.000 2.343 13 R HA 0.259 4.599 4.340 0.001 0.000 0.320 13 R C -0.387 175.965 176.300 0.086 0.000 0.956 13 R CA -0.869 55.185 56.100 -0.077 0.000 0.836 13 R CB 0.150 30.447 30.300 -0.005 0.000 1.151 13 R HN -0.001 nan 8.270 nan 0.000 0.450 14 D N 1.628 122.058 120.400 0.050 0.000 2.515 14 D HA -0.117 4.523 4.640 0.001 0.000 0.232 14 D C 0.398 176.745 176.300 0.077 0.000 1.157 14 D CA 0.015 54.053 54.000 0.064 0.000 0.871 14 D CB 0.663 41.484 40.800 0.035 0.000 1.200 14 D HN 0.238 nan 8.370 nan 0.000 0.466 15 L N 2.289 123.556 121.223 0.073 0.000 2.628 15 L HA 0.164 4.504 4.340 0.001 0.000 0.274 15 L C 1.199 178.086 176.870 0.029 0.000 1.209 15 L CA 0.706 55.577 54.840 0.051 0.000 0.930 15 L CB 0.350 42.443 42.059 0.057 0.000 1.183 15 L HN 0.446 nan 8.230 nan 0.000 0.492 16 G N 5.286 114.094 108.800 0.014 0.000 2.549 16 G HA2 0.167 4.128 3.960 0.001 0.000 0.219 16 G HA3 0.167 4.128 3.960 0.001 0.000 0.219 16 G C -0.172 174.719 174.900 -0.014 0.000 1.677 16 G CA 0.319 45.419 45.100 0.001 0.000 0.929 16 G HN 0.716 nan 8.290 nan 0.000 0.549 17 K N -0.999 119.383 120.400 -0.031 0.000 2.433 17 K HA 0.708 5.028 4.320 0.001 0.000 0.252 17 K C -1.613 174.955 176.600 -0.053 0.000 1.015 17 K CA -0.902 55.355 56.287 -0.050 0.000 0.860 17 K CB 2.320 34.769 32.500 -0.084 0.000 1.359 17 K HN 0.165 nan 8.250 nan 0.000 0.452 18 I N 2.051 122.583 120.570 -0.063 0.000 2.405 18 I HA 0.186 4.356 4.170 0.001 0.000 0.280 18 I C -0.921 175.122 176.117 -0.123 0.000 1.027 18 I CA -1.120 60.144 61.300 -0.059 0.000 1.161 18 I CB 1.834 39.819 38.000 -0.025 0.000 1.300 18 I HN 0.302 nan 8.210 nan 0.000 0.463 19 V N 5.280 125.114 119.914 -0.132 0.000 2.461 19 V HA 0.283 4.404 4.120 0.001 0.000 0.275 19 V C 0.049 175.997 176.094 -0.243 0.000 1.047 19 V CA -0.332 61.853 62.300 -0.191 0.000 0.955 19 V CB 1.086 32.849 31.823 -0.099 0.000 0.988 19 V HN 0.771 nan 8.190 nan 0.000 0.471 20 C N 4.459 123.472 119.300 -0.479 0.000 2.493 20 C HA 0.713 5.173 4.460 0.001 0.000 0.326 20 C C 0.226 174.864 174.990 -0.588 0.000 1.200 20 C CA -0.740 57.882 59.018 -0.661 0.000 1.739 20 C CB 1.554 28.474 27.740 -1.366 0.000 2.300 20 C HN 0.712 nan 8.230 nan 0.000 0.500 21 V N 2.285 122.050 119.914 -0.248 0.000 2.532 21 V HA 0.851 4.971 4.120 0.001 0.000 0.295 21 V C 0.386 176.622 176.094 0.237 0.000 1.041 21 V CA 0.299 62.579 62.300 -0.034 0.000 0.926 21 V CB 1.704 33.547 31.823 0.033 0.000 0.992 21 V HN 1.088 nan 8.190 nan 0.000 0.457 22 G N 3.916 112.952 108.800 0.392 0.000 2.389 22 G HA2 0.558 4.519 3.960 0.001 0.000 0.328 22 G HA3 0.558 4.519 3.960 0.001 0.000 0.328 22 G C -0.206 174.939 174.900 0.408 0.000 1.133 22 G CA -0.821 44.588 45.100 0.515 0.000 0.891 22 G HN 1.003 nan 8.290 nan 0.000 0.485 23 R N 0.191 120.955 120.500 0.441 0.000 3.267 23 R HA -0.173 4.167 4.340 0.001 0.000 0.254 23 R C 0.441 176.957 176.300 0.360 0.000 0.993 23 R CA 0.505 56.836 56.100 0.386 0.000 0.670 23 R CB -1.145 29.325 30.300 0.283 0.000 1.125 23 R HN 0.510 nan 8.270 nan 0.000 0.434 24 N N -0.011 118.904 118.700 0.358 0.000 2.412 24 N HA 0.013 4.753 4.740 0.001 0.000 0.184 24 N C -0.804 174.629 175.510 -0.127 0.000 1.101 24 N CA 0.751 53.894 53.050 0.156 0.000 0.881 24 N CB 0.418 38.982 38.487 0.129 0.000 0.969 24 N HN 0.359 nan 8.380 nan 0.000 0.459 25 Y N -0.524 119.872 120.300 0.159 0.000 2.326 25 Y HA 0.482 5.032 4.550 0.000 0.000 0.329 25 Y C 0.922 176.898 175.900 0.127 0.000 0.973 25 Y CA -0.862 57.314 58.100 0.126 0.000 1.162 25 Y CB 1.629 40.180 38.460 0.152 0.000 1.147 25 Y HN -0.087 nan 8.280 nan 0.000 0.456 26 A N 2.858 125.780 122.820 0.170 0.000 1.908 26 A HA -0.201 4.119 4.320 0.001 0.000 0.218 26 A C 2.249 179.912 177.584 0.132 0.000 1.181 26 A CA 2.278 54.382 52.037 0.111 0.000 0.627 26 A CB -0.831 18.201 19.000 0.053 0.000 0.818 26 A HN 0.887 nan 8.150 nan 0.000 0.445 27 A N -1.278 121.642 122.820 0.167 0.000 2.019 27 A HA -0.136 4.184 4.320 0.001 0.000 0.219 27 A C 1.979 179.664 177.584 0.168 0.000 1.164 27 A CA 2.076 54.199 52.037 0.144 0.000 0.644 27 A CB -0.738 18.349 19.000 0.147 0.000 0.805 27 A HN 0.805 nan 8.150 nan 0.000 0.449 28 H N -0.149 119.006 119.070 0.141 0.000 2.403 28 H HA 0.206 4.763 4.556 0.001 0.000 0.298 28 H C 2.092 177.489 175.328 0.114 0.000 1.059 28 H CA 1.460 57.583 56.048 0.124 0.000 1.363 28 H CB -0.310 29.541 29.762 0.148 0.000 1.410 28 H HN 0.335 nan 8.280 nan 0.000 0.528 29 A N 1.190 123.968 122.820 -0.070 0.000 1.883 29 A HA -0.207 4.113 4.320 0.001 0.000 0.217 29 A C 2.339 179.879 177.584 -0.074 0.000 1.186 29 A CA 1.885 53.860 52.037 -0.103 0.000 0.624 29 A CB -0.556 18.456 19.000 0.020 0.000 0.822 29 A HN 0.479 nan 8.150 nan 0.000 0.444 30 K N -0.347 120.046 120.400 -0.011 0.000 2.026 30 K HA -0.206 4.114 4.320 0.001 0.000 0.208 30 K C 2.105 178.700 176.600 -0.008 0.000 1.048 30 K CA 1.686 57.974 56.287 0.002 0.000 0.929 30 K CB -0.192 32.325 32.500 0.028 0.000 0.713 30 K HN 0.851 nan 8.250 nan 0.000 0.439 31 E N 0.567 120.766 120.200 -0.002 0.000 2.268 31 E HA -0.172 4.178 4.350 0.001 0.000 0.195 31 E C 1.326 177.918 176.600 -0.013 0.000 0.995 31 E CA 0.909 57.319 56.400 0.017 0.000 0.836 31 E CB -0.048 29.695 29.700 0.071 0.000 0.763 31 E HN 0.283 nan 8.360 nan 0.000 0.491 32 L N 0.634 121.812 121.223 -0.076 0.000 2.769 32 L HA 0.191 4.531 4.340 0.001 0.000 0.240 32 L C 0.138 176.970 176.870 -0.065 0.000 1.163 32 L CA -0.214 54.577 54.840 -0.081 0.000 0.962 32 L CB -0.330 41.638 42.059 -0.151 0.000 1.258 32 L HN 0.157 nan 8.230 nan 0.000 0.513 33 N N 1.497 120.171 118.700 -0.044 0.000 2.758 33 N HA -0.192 4.549 4.740 0.001 0.000 0.248 33 N C -0.744 174.751 175.510 -0.025 0.000 1.076 33 N CA 0.329 53.363 53.050 -0.026 0.000 0.696 33 N CB -0.942 37.533 38.487 -0.021 0.000 0.979 33 N HN 0.297 nan 8.380 nan 0.000 0.550 34 N N 0.335 119.017 118.700 -0.030 0.000 2.370 34 N HA 0.530 5.271 4.740 0.001 0.000 0.303 34 N C -2.695 172.821 175.510 0.011 0.000 1.103 34 N CA -1.230 51.815 53.050 -0.009 0.000 0.848 34 N CB 1.347 39.822 38.487 -0.019 0.000 1.235 34 N HN 0.128 nan 8.380 nan 0.000 0.496 35 P HA 0.303 nan 4.420 nan 0.000 0.281 35 P C 0.040 177.376 177.300 0.060 0.000 1.286 35 P CA -0.333 62.792 63.100 0.040 0.000 0.772 35 P CB 0.300 32.026 31.700 0.043 0.000 0.862 36 I N 6.255 126.858 120.570 0.054 0.000 3.192 36 I HA -0.108 4.062 4.170 0.001 0.000 0.314 36 I C -1.031 175.141 176.117 0.091 0.000 1.243 36 I CA -0.243 61.096 61.300 0.065 0.000 1.404 36 I CB -0.660 37.360 38.000 0.034 0.000 1.374 36 I HN 0.323 nan 8.210 nan 0.000 0.522 37 P HA 0.199 nan 4.420 nan 0.000 0.276 37 P C -0.118 177.324 177.300 0.236 0.000 1.261 37 P CA -0.447 62.768 63.100 0.192 0.000 0.800 37 P CB 0.955 32.804 31.700 0.248 0.000 1.066 38 S N -2.620 113.219 115.700 0.232 0.000 2.666 38 S HA 0.207 4.678 4.470 0.001 0.000 0.239 38 S C 0.673 175.477 174.600 0.340 0.000 1.031 38 S CA -0.255 58.104 58.200 0.265 0.000 1.015 38 S CB 0.031 63.309 63.200 0.130 0.000 0.981 38 S HN 0.506 nan 8.310 nan 0.000 0.547 39 S N 2.968 118.804 115.700 0.226 0.000 2.568 39 S HA 0.673 5.143 4.470 0.001 0.000 0.302 39 S C -2.965 171.513 174.600 -0.203 0.000 1.082 39 S CA -1.719 56.502 58.200 0.036 0.000 1.009 39 S CB 1.263 64.475 63.200 0.021 0.000 1.069 39 S HN 0.067 nan 8.310 nan 0.000 0.500 40 P HA 0.313 nan 4.420 nan 0.000 0.278 40 P C -0.749 176.398 177.300 -0.256 0.000 1.238 40 P CA -0.350 62.350 63.100 -0.667 0.000 0.794 40 P CB 0.378 31.510 31.700 -0.948 0.000 0.955 41 I N 2.817 123.345 120.570 -0.070 0.000 2.471 41 I HA 0.126 4.297 4.170 0.001 0.000 0.286 41 I C 0.431 176.549 176.117 0.002 0.000 1.079 41 I CA -0.063 61.232 61.300 -0.008 0.000 1.398 41 I CB 0.048 38.124 38.000 0.126 0.000 1.403 41 I HN 0.096 nan 8.210 nan 0.000 0.530 42 L N 7.966 129.166 121.223 -0.037 0.000 2.362 42 L HA 0.608 4.948 4.340 0.001 0.000 0.275 42 L C -0.589 176.335 176.870 0.090 0.000 0.998 42 L CA -0.615 54.217 54.840 -0.012 0.000 0.820 42 L CB 1.310 43.361 42.059 -0.012 0.000 1.270 42 L HN 0.520 nan 8.230 nan 0.000 0.415 43 F N 1.290 121.185 119.950 -0.093 0.000 2.726 43 F HA 0.845 5.372 4.527 0.001 0.000 0.324 43 F C -1.091 174.634 175.800 -0.126 0.000 1.140 43 F CA -1.184 56.736 58.000 -0.134 0.000 0.964 43 F CB 1.558 40.496 39.000 -0.103 0.000 1.399 43 F HN 0.093 nan 8.300 nan 0.000 0.491 44 I N 1.219 121.788 120.570 -0.002 0.000 2.619 44 I HA 0.404 4.574 4.170 0.001 0.000 0.292 44 I C -1.204 174.927 176.117 0.023 0.000 1.100 44 I CA -0.782 60.441 61.300 -0.128 0.000 1.043 44 I CB 2.555 40.399 38.000 -0.260 0.000 1.239 44 I HN 0.573 nan 8.210 nan 0.000 0.420 45 K N 6.420 126.814 120.400 -0.010 0.000 2.207 45 K HA 0.576 4.897 4.320 0.001 0.000 0.255 45 K C -2.630 173.956 176.600 -0.024 0.000 0.941 45 K CA -1.576 54.722 56.287 0.017 0.000 0.825 45 K CB 1.888 34.405 32.500 0.028 0.000 1.119 45 K HN 0.235 nan 8.250 nan 0.000 0.430 46 P HA 0.102 nan 4.420 nan 0.000 0.282 46 P C -0.095 177.196 177.300 -0.014 0.000 1.259 46 P CA -0.331 62.755 63.100 -0.022 0.000 0.826 46 P CB 1.436 33.128 31.700 -0.014 0.000 1.064 47 A N 2.293 125.110 122.820 -0.006 0.000 1.958 47 A HA -0.226 4.094 4.320 0.001 0.000 0.221 47 A C 2.142 179.732 177.584 0.009 0.000 1.178 47 A CA 2.723 54.766 52.037 0.008 0.000 0.642 47 A CB -1.956 17.052 19.000 0.013 0.000 0.816 47 A HN 0.686 nan 8.150 nan 0.000 0.453 48 S N 0.024 115.726 115.700 0.005 0.000 2.500 48 S HA -0.109 4.361 4.470 0.001 0.000 0.239 48 S C 1.748 176.347 174.600 -0.002 0.000 0.989 48 S CA 1.484 59.689 58.200 0.008 0.000 0.951 48 S CB -0.668 62.539 63.200 0.012 0.000 0.759 48 S HN 1.010 nan 8.310 nan 0.000 0.523 49 S N 1.018 116.702 115.700 -0.026 0.000 2.524 49 S HA 0.523 4.993 4.470 0.001 0.000 0.216 49 S C 0.770 175.341 174.600 -0.047 0.000 0.987 49 S CA -0.027 58.130 58.200 -0.071 0.000 0.909 49 S CB -0.399 62.717 63.200 -0.142 0.000 0.781 49 S HN 0.735 nan 8.310 nan 0.000 0.521 50 A N 1.941 124.760 122.820 -0.003 0.000 2.440 50 A HA 0.611 4.932 4.320 0.001 0.000 0.251 50 A C 0.244 177.851 177.584 0.039 0.000 1.089 50 A CA -0.152 51.903 52.037 0.029 0.000 0.779 50 A CB 0.237 19.272 19.000 0.058 0.000 1.022 50 A HN 1.154 nan 8.150 nan 0.000 0.492 51 V N -0.785 119.162 119.914 0.054 0.000 3.159 51 V HA 0.739 4.859 4.120 0.001 0.000 0.308 51 V C -2.992 173.149 176.094 0.079 0.000 1.190 51 V CA -2.589 59.744 62.300 0.056 0.000 1.037 51 V CB 1.593 33.445 31.823 0.048 0.000 1.060 51 V HN 0.674 nan 8.190 nan 0.000 0.437 52 P HA 0.194 nan 4.420 nan 0.000 0.269 52 P C -0.825 176.546 177.300 0.119 0.000 1.209 52 P CA 0.202 63.354 63.100 0.087 0.000 0.776 52 P CB 0.221 31.944 31.700 0.038 0.000 0.876 53 F N 2.858 122.830 119.950 0.037 0.000 2.468 53 F HA 0.390 4.917 4.527 0.000 0.000 0.356 53 F C 1.112 176.870 175.800 -0.071 0.000 1.167 53 F CA 0.996 59.078 58.000 0.137 0.000 1.135 53 F CB -0.620 38.448 39.000 0.114 0.000 1.197 53 F HN 0.661 nan 8.300 nan 0.000 0.569 54 G N 6.405 114.929 108.800 -0.460 0.000 2.880 54 G HA2 -0.232 3.729 3.960 0.001 0.000 0.617 54 G HA3 -0.232 3.729 3.960 0.001 0.000 0.617 54 G C -1.922 172.853 174.900 -0.208 0.000 1.493 54 G CA -0.513 44.288 45.100 -0.498 0.000 0.916 54 G HN 0.524 nan 8.290 nan 0.000 0.553 55 P HA 0.127 nan 4.420 nan 0.000 0.237 55 P C 0.713 177.795 177.300 -0.362 0.000 1.178 55 P CA 1.621 64.585 63.100 -0.227 0.000 0.766 55 P CB -0.148 31.483 31.700 -0.115 0.000 0.876 56 V N -3.325 116.326 119.914 -0.437 0.000 2.823 56 V HA 0.651 4.771 4.120 0.001 0.000 0.312 56 V C -1.058 174.678 176.094 -0.597 0.000 1.072 56 V CA -1.385 60.661 62.300 -0.423 0.000 0.937 56 V CB 1.658 33.376 31.823 -0.174 0.000 1.013 56 V HN -0.217 nan 8.190 nan 0.000 0.430 57 F N 1.861 121.777 119.950 -0.057 0.000 2.449 57 F HA 0.666 5.194 4.527 0.001 0.000 0.342 57 F C 0.704 176.490 175.800 -0.024 0.000 1.127 57 F CA -0.550 57.409 58.000 -0.068 0.000 0.975 57 F CB 1.967 40.895 39.000 -0.119 0.000 1.146 57 F HN 0.631 nan 8.300 nan 0.000 0.444 58 S N 5.238 121.019 115.700 0.135 0.000 2.465 58 S HA 0.627 5.098 4.470 0.001 0.000 0.279 58 S C -0.323 174.363 174.600 0.144 0.000 1.201 58 S CA -0.661 57.605 58.200 0.109 0.000 1.053 58 S CB -0.174 63.071 63.200 0.074 0.000 0.953 58 S HN 0.564 nan 8.310 nan 0.000 0.488 59 I N 2.621 123.255 120.570 0.107 0.000 2.607 59 I HA 0.668 4.838 4.170 0.001 0.000 0.305 59 I C -2.721 173.397 176.117 0.002 0.000 0.995 59 I CA -3.042 58.308 61.300 0.084 0.000 1.148 59 I CB 1.182 39.213 38.000 0.052 0.000 1.323 59 I HN 0.328 nan 8.210 nan 0.000 0.461 60 P HA 0.130 nan 4.420 nan 0.000 0.266 60 P C -0.325 176.901 177.300 -0.124 0.000 1.195 60 P CA -0.221 62.770 63.100 -0.182 0.000 0.768 60 P CB 0.567 31.990 31.700 -0.461 0.000 0.838 61 K N 1.095 121.444 120.400 -0.085 0.000 2.313 61 K HA 0.099 4.419 4.320 0.001 0.000 0.197 61 K C 0.152 176.715 176.600 -0.061 0.000 1.061 61 K CA 1.074 57.326 56.287 -0.058 0.000 0.980 61 K CB 0.246 32.727 32.500 -0.032 0.000 0.888 61 K HN 0.425 nan 8.250 nan 0.000 0.502 62 D N 1.363 121.722 120.400 -0.068 0.000 3.008 62 D HA 0.138 4.779 4.640 0.001 0.000 0.312 62 D C -0.139 176.121 176.300 -0.067 0.000 1.361 62 D CA 0.135 54.101 54.000 -0.057 0.000 0.858 62 D CB 0.774 41.550 40.800 -0.039 0.000 1.098 62 D HN 0.093 nan 8.370 nan 0.000 0.482 63 Q N -0.323 119.424 119.800 -0.089 0.000 2.023 63 Q HA 0.362 4.702 4.340 0.001 0.000 0.221 63 Q C 0.681 176.617 176.000 -0.105 0.000 0.806 63 Q CA -0.397 55.343 55.803 -0.104 0.000 1.052 63 Q CB 2.002 30.650 28.738 -0.150 0.000 1.229 63 Q HN 0.328 nan 8.270 nan 0.000 0.440 64 G N 1.490 110.241 108.800 -0.082 0.000 2.584 64 G HA2 -0.272 3.688 3.960 0.001 0.000 0.229 64 G HA3 -0.272 3.688 3.960 0.001 0.000 0.229 64 G C -0.335 174.525 174.900 -0.067 0.000 1.320 64 G CA -0.272 44.786 45.100 -0.070 0.000 0.891 64 G HN 0.264 nan 8.290 nan 0.000 0.573 65 S N -1.192 114.480 115.700 -0.047 0.000 2.549 65 S HA 0.516 4.986 4.470 0.001 0.000 0.279 65 S C 0.163 174.771 174.600 0.013 0.000 1.321 65 S CA 0.156 58.359 58.200 0.004 0.000 1.054 65 S CB 0.856 64.082 63.200 0.044 0.000 0.899 65 S HN 1.531 nan 8.310 nan 0.000 0.497 66 V N 6.662 126.604 119.914 0.047 0.000 2.378 66 V HA 0.379 4.499 4.120 0.001 0.000 0.288 66 V C -0.089 176.072 176.094 0.113 0.000 1.016 66 V CA -0.687 61.640 62.300 0.045 0.000 0.840 66 V CB 1.074 32.891 31.823 -0.011 0.000 0.994 66 V HN 0.914 nan 8.190 nan 0.000 0.431 67 H N 4.357 123.375 119.070 -0.086 0.000 2.467 67 H HA 0.429 4.985 4.556 0.000 0.000 0.331 67 H C -0.232 175.002 175.328 -0.156 0.000 1.120 67 H CA -0.632 55.309 56.048 -0.178 0.000 1.270 67 H CB 1.503 31.158 29.762 -0.178 0.000 1.466 67 H HN 0.807 nan 8.280 nan 0.000 0.504 68 H N 0.906 119.944 119.070 -0.053 0.000 2.511 68 H HA 0.308 4.864 4.556 0.001 0.000 0.346 68 H C -0.803 174.487 175.328 -0.062 0.000 1.128 68 H CA -0.486 55.499 56.048 -0.105 0.000 1.342 68 H CB 1.341 30.989 29.762 -0.190 0.000 1.470 68 H HN 0.642 nan 8.280 nan 0.000 0.546 69 E N 3.203 123.457 120.200 0.091 0.000 2.642 69 E HA 0.097 4.447 4.350 0.001 0.000 0.284 69 E C -1.043 175.577 176.600 0.033 0.000 1.039 69 E CA -0.697 55.731 56.400 0.046 0.000 0.777 69 E CB 1.862 31.576 29.700 0.024 0.000 1.473 69 E HN 0.361 nan 8.360 nan 0.000 0.388 70 L N 2.454 123.686 121.223 0.015 0.000 2.426 70 L HA 0.242 4.582 4.340 0.001 0.000 0.271 70 L C -0.326 176.541 176.870 -0.006 0.000 1.169 70 L CA 0.766 55.611 54.840 0.008 0.000 0.836 70 L CB 0.371 42.414 42.059 -0.028 0.000 1.112 70 L HN 0.408 nan 8.230 nan 0.000 0.465 71 E N 4.359 124.583 120.200 0.040 0.000 2.366 71 E HA 0.334 4.684 4.350 0.001 0.000 0.278 71 E C -1.148 175.498 176.600 0.077 0.000 0.923 71 E CA -0.788 55.654 56.400 0.070 0.000 0.761 71 E CB 1.894 31.654 29.700 0.101 0.000 1.231 71 E HN 0.450 nan 8.360 nan 0.000 0.443 72 I N 2.097 122.732 120.570 0.108 0.000 2.533 72 I HA 0.131 4.302 4.170 0.001 0.000 0.284 72 I C 0.259 176.454 176.117 0.130 0.000 1.109 72 I CA 0.321 61.686 61.300 0.107 0.000 1.412 72 I CB 0.554 38.642 38.000 0.147 0.000 1.396 72 I HN 0.459 nan 8.210 nan 0.000 0.543 73 A N 8.170 131.067 122.820 0.130 0.000 2.312 73 A HA 0.792 5.112 4.320 0.001 0.000 0.326 73 A C -0.521 177.294 177.584 0.384 0.000 1.172 73 A CA -0.508 51.670 52.037 0.236 0.000 0.821 73 A CB 0.702 19.836 19.000 0.224 0.000 1.166 73 A HN 0.537 nan 8.150 nan 0.000 0.493 74 I N 2.516 123.277 120.570 0.319 0.000 2.466 74 I HA 0.298 4.468 4.170 0.001 0.000 0.289 74 I C -0.796 175.278 176.117 -0.071 0.000 1.026 74 I CA -0.568 60.843 61.300 0.185 0.000 1.078 74 I CB 1.365 39.417 38.000 0.086 0.000 1.249 74 I HN 0.599 nan 8.210 nan 0.000 0.429 75 L N 7.295 128.297 121.223 -0.370 0.000 2.275 75 L HA 0.494 4.834 4.340 0.001 0.000 0.288 75 L C -0.436 176.204 176.870 -0.383 0.000 1.046 75 L CA -0.072 54.329 54.840 -0.731 0.000 0.805 75 L CB 0.662 41.958 42.059 -1.272 0.000 1.193 75 L HN 0.239 nan 8.230 nan 0.000 0.426 76 I N 5.480 125.879 120.570 -0.286 0.000 2.416 76 I HA 0.242 4.413 4.170 0.001 0.000 0.288 76 I C 1.301 177.350 176.117 -0.113 0.000 1.051 76 I CA 0.144 61.354 61.300 -0.150 0.000 1.375 76 I CB 0.610 38.556 38.000 -0.090 0.000 1.407 76 I HN 0.831 nan 8.210 nan 0.000 0.516 77 G N 6.636 115.414 108.800 -0.037 0.000 2.833 77 G HA2 0.094 4.054 3.960 0.001 0.000 0.210 77 G HA3 0.094 4.054 3.960 0.001 0.000 0.210 77 G C 0.595 175.553 174.900 0.096 0.000 1.139 77 G CA -0.024 45.136 45.100 0.101 0.000 0.771 77 G HN 0.485 nan 8.290 nan 0.000 0.535 78 K N 0.105 120.529 120.400 0.040 0.000 2.464 78 K HA 0.625 4.946 4.320 0.001 0.000 0.253 78 K C -0.493 176.113 176.600 0.010 0.000 0.933 78 K CA -0.849 55.454 56.287 0.027 0.000 0.801 78 K CB 2.668 35.180 32.500 0.021 0.000 1.271 78 K HN 0.091 nan 8.250 nan 0.000 0.430 79 A N 2.987 125.812 122.820 0.009 0.000 2.565 79 A HA 0.175 4.496 4.320 0.001 0.000 0.237 79 A C -0.459 177.123 177.584 -0.004 0.000 1.053 79 A CA 0.372 52.411 52.037 0.003 0.000 0.755 79 A CB -0.257 18.745 19.000 0.003 0.000 0.980 79 A HN 0.609 nan 8.150 nan 0.000 0.506 80 L N 2.207 123.426 121.223 -0.007 0.000 2.381 80 L HA 0.616 4.957 4.340 0.001 0.000 0.274 80 L C 0.111 176.976 176.870 -0.009 0.000 0.988 80 L CA -0.223 54.609 54.840 -0.013 0.000 0.824 80 L CB 2.209 44.255 42.059 -0.022 0.000 1.263 80 L HN 0.680 nan 8.230 nan 0.000 0.410 81 S N 3.259 118.950 115.700 -0.015 0.000 2.720 81 S HA 0.459 4.930 4.470 0.001 0.000 0.278 81 S C -0.265 174.316 174.600 -0.031 0.000 1.172 81 S CA -0.657 57.531 58.200 -0.020 0.000 1.019 81 S CB 0.705 63.896 63.200 -0.015 0.000 1.049 81 S HN 0.685 nan 8.310 nan 0.000 0.483 82 R N 1.100 121.574 120.500 -0.042 0.000 3.322 82 R HA -0.203 4.137 4.340 0.001 0.000 0.253 82 R C 0.330 176.610 176.300 -0.034 0.000 0.987 82 R CA 0.871 56.943 56.100 -0.046 0.000 0.666 82 R CB -2.277 27.992 30.300 -0.052 0.000 1.072 82 R HN 0.729 nan 8.270 nan 0.000 0.447 83 A N 0.906 123.709 122.820 -0.029 0.000 2.304 83 A HA 0.542 4.862 4.320 0.001 0.000 0.271 83 A C 0.863 178.429 177.584 -0.031 0.000 1.091 83 A CA 0.036 52.056 52.037 -0.029 0.000 0.812 83 A CB 0.670 19.650 19.000 -0.033 0.000 1.056 83 A HN 0.453 nan 8.150 nan 0.000 0.489 84 S N 0.027 115.709 115.700 -0.031 0.000 2.614 84 S HA 0.258 4.728 4.470 0.001 0.000 0.265 84 S C 1.326 175.898 174.600 -0.046 0.000 1.303 84 S CA 0.224 58.404 58.200 -0.033 0.000 1.000 84 S CB 0.558 63.742 63.200 -0.027 0.000 0.935 84 S HN 1.365 nan 8.310 nan 0.000 0.551 85 T N -2.135 112.389 114.554 -0.050 0.000 2.881 85 T HA -0.179 4.171 4.350 0.001 0.000 0.270 85 T C 1.441 176.095 174.700 -0.077 0.000 1.068 85 T CA 1.406 63.459 62.100 -0.078 0.000 1.131 85 T CB -0.670 68.153 68.868 -0.074 0.000 0.871 85 T HN 0.826 nan 8.240 nan 0.000 0.479 86 E N 0.932 121.107 120.200 -0.042 0.000 2.107 86 E HA -0.188 4.162 4.350 0.001 0.000 0.191 86 E C 2.340 178.924 176.600 -0.027 0.000 0.982 86 E CA 0.789 57.175 56.400 -0.023 0.000 0.809 86 E CB -0.217 29.481 29.700 -0.004 0.000 0.756 86 E HN 0.673 nan 8.360 nan 0.000 0.459 87 Q N 0.167 119.947 119.800 -0.032 0.000 2.119 87 Q HA -0.116 4.225 4.340 0.001 0.000 0.201 87 Q C 2.335 178.306 176.000 -0.048 0.000 0.972 87 Q CA 1.572 57.357 55.803 -0.030 0.000 0.847 87 Q CB 0.150 28.872 28.738 -0.027 0.000 0.903 87 Q HN 0.191 nan 8.270 nan 0.000 0.433 88 V N 0.895 120.760 119.914 -0.082 0.000 2.255 88 V HA -0.316 3.804 4.120 0.001 0.000 0.247 88 V C 2.269 178.269 176.094 -0.157 0.000 1.051 88 V CA 1.929 64.152 62.300 -0.128 0.000 1.018 88 V CB -1.068 30.650 31.823 -0.175 0.000 0.641 88 V HN 0.430 nan 8.190 nan 0.000 0.445 89 A N -0.569 122.148 122.820 -0.172 0.000 1.908 89 A HA -0.285 4.035 4.320 0.001 0.000 0.218 89 A C 2.170 179.779 177.584 0.042 0.000 1.181 89 A CA 2.135 54.106 52.037 -0.110 0.000 0.627 89 A CB -0.544 18.454 19.000 -0.004 0.000 0.818 89 A HN 0.614 nan 8.150 nan 0.000 0.445 90 E N -0.826 119.387 120.200 0.022 0.000 2.274 90 E HA -0.088 4.262 4.350 0.001 0.000 0.194 90 E C 2.119 178.738 176.600 0.032 0.000 0.996 90 E CA 0.905 57.330 56.400 0.042 0.000 0.840 90 E CB -0.027 29.691 29.700 0.030 0.000 0.772 90 E HN 0.612 nan 8.360 nan 0.000 0.491 91 S N -0.096 115.604 115.700 0.001 0.000 2.446 91 S HA 0.039 4.509 4.470 0.001 0.000 0.225 91 S C 0.812 175.412 174.600 -0.001 0.000 1.016 91 S CA -0.148 58.051 58.200 -0.002 0.000 0.943 91 S CB 0.014 63.200 63.200 -0.024 0.000 0.786 91 S HN 0.088 nan 8.310 nan 0.000 0.508 92 I N 2.226 122.795 120.570 -0.001 0.000 2.662 92 I HA 0.031 4.201 4.170 0.001 0.000 0.285 92 I C 1.348 177.492 176.117 0.045 0.000 1.161 92 I CA -0.052 61.257 61.300 0.015 0.000 1.415 92 I CB 0.976 39.015 38.000 0.065 0.000 1.385 92 I HN 0.298 nan 8.210 nan 0.000 0.552 93 A N 5.259 128.053 122.820 -0.043 0.000 2.030 93 A HA 0.475 4.796 4.320 0.001 0.000 0.215 93 A C 1.036 178.606 177.584 -0.024 0.000 1.164 93 A CA 1.000 53.010 52.037 -0.045 0.000 0.697 93 A CB -0.020 18.881 19.000 -0.164 0.000 0.827 93 A HN 0.856 nan 8.150 nan 0.000 0.457 94 G N -1.382 107.406 108.800 -0.020 0.000 2.430 94 G HA2 0.487 4.447 3.960 0.001 0.000 0.300 94 G HA3 0.487 4.447 3.960 0.001 0.000 0.300 94 G C -1.208 173.830 174.900 0.230 0.000 1.330 94 G CA -0.097 45.066 45.100 0.105 0.000 0.813 94 G HN 0.840 nan 8.290 nan 0.000 0.487 95 I N -2.393 118.363 120.570 0.310 0.000 2.828 95 I HA 1.012 5.182 4.170 0.001 0.000 0.302 95 I C 0.208 176.458 176.117 0.220 0.000 1.101 95 I CA -0.788 60.713 61.300 0.335 0.000 1.031 95 I CB 2.167 40.289 38.000 0.205 0.000 1.231 95 I HN 1.276 nan 8.210 nan 0.000 0.427 96 G N 3.956 112.773 108.800 0.027 0.000 2.578 96 G HA2 0.636 4.596 3.960 0.001 0.000 0.302 96 G HA3 0.636 4.596 3.960 0.001 0.000 0.302 96 G C -1.860 172.878 174.900 -0.270 0.000 1.243 96 G CA -0.923 43.956 45.100 -0.370 0.000 0.843 96 G HN 0.643 nan 8.290 nan 0.000 0.486 97 L N -0.368 120.636 121.223 -0.364 0.000 2.371 97 L HA 0.826 5.166 4.340 0.001 0.000 0.262 97 L C 0.314 177.140 176.870 -0.072 0.000 1.006 97 L CA -0.791 53.935 54.840 -0.191 0.000 0.818 97 L CB 2.560 44.456 42.059 -0.273 0.000 1.354 97 L HN 0.906 nan 8.230 nan 0.000 0.415 98 G N 1.128 109.984 108.800 0.094 0.000 2.619 98 G HA2 0.727 4.687 3.960 0.001 0.000 0.296 98 G HA3 0.727 4.687 3.960 0.001 0.000 0.296 98 G C -1.664 173.370 174.900 0.223 0.000 1.334 98 G CA -0.593 44.630 45.100 0.205 0.000 0.934 98 G HN 0.350 nan 8.290 nan 0.000 0.476 99 L N 1.136 122.453 121.223 0.156 0.000 2.287 99 L HA 0.307 4.647 4.340 0.001 0.000 0.287 99 L C -0.549 176.335 176.870 0.023 0.000 1.022 99 L CA -0.790 54.062 54.840 0.020 0.000 0.814 99 L CB 1.920 43.852 42.059 -0.212 0.000 1.217 99 L HN 0.463 nan 8.230 nan 0.000 0.420 100 D N 5.008 125.442 120.400 0.056 0.000 2.558 100 D HA 0.190 4.830 4.640 0.001 0.000 0.221 100 D C -0.055 176.291 176.300 0.076 0.000 1.143 100 D CA -0.196 53.858 54.000 0.089 0.000 1.010 100 D CB 0.082 40.980 40.800 0.162 0.000 1.068 100 D HN 0.268 nan 8.370 nan 0.000 0.511 101 L N 2.071 123.317 121.223 0.038 0.000 2.499 101 L HA 0.182 4.522 4.340 0.001 0.000 0.273 101 L C 0.490 177.506 176.870 0.243 0.000 1.195 101 L CA 0.325 55.239 54.840 0.124 0.000 0.882 101 L CB 0.616 42.775 42.059 0.167 0.000 1.133 101 L HN 0.173 nan 8.230 nan 0.000 0.483 102 T N 4.247 118.953 114.554 0.254 0.000 2.928 102 T HA 0.370 4.721 4.350 0.001 0.000 0.296 102 T C -0.089 174.671 174.700 0.101 0.000 1.000 102 T CA -0.580 61.639 62.100 0.198 0.000 0.989 102 T CB 1.418 70.305 68.868 0.031 0.000 1.005 102 T HN 0.310 nan 8.240 nan 0.000 0.442 103 L N 3.714 124.976 121.223 0.065 0.000 2.536 103 L HA 0.275 4.616 4.340 0.001 0.000 0.282 103 L C 1.873 178.647 176.870 -0.160 0.000 1.147 103 L CA -0.348 54.421 54.840 -0.119 0.000 0.936 103 L CB 0.179 42.117 42.059 -0.202 0.000 1.279 103 L HN 0.506 nan 8.230 nan 0.000 0.461 104 R N 1.315 121.688 120.500 -0.212 0.000 2.090 104 R HA -0.113 4.227 4.340 0.001 0.000 0.228 104 R C 1.440 177.583 176.300 -0.262 0.000 1.110 104 R CA 1.411 57.305 56.100 -0.343 0.000 0.973 104 R CB 0.016 29.907 30.300 -0.682 0.000 0.869 104 R HN 0.544 nan 8.270 nan 0.000 0.440 105 D N -0.491 119.798 120.400 -0.185 0.000 2.117 105 D HA -0.107 4.533 4.640 0.001 0.000 0.198 105 D C 1.844 178.057 176.300 -0.145 0.000 0.982 105 D CA 1.358 55.270 54.000 -0.145 0.000 0.828 105 D CB -0.075 40.663 40.800 -0.103 0.000 0.967 105 D HN 0.092 nan 8.370 nan 0.000 0.464 106 V N 1.094 120.923 119.914 -0.142 0.000 2.343 106 V HA -0.252 3.868 4.120 0.001 0.000 0.247 106 V C 2.627 178.623 176.094 -0.164 0.000 1.051 106 V CA 1.649 63.875 62.300 -0.123 0.000 1.036 106 V CB -0.560 31.201 31.823 -0.102 0.000 0.654 106 V HN 0.203 nan 8.190 nan 0.000 0.451 107 Q N -0.356 119.301 119.800 -0.239 0.000 2.084 107 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 107 Q C 2.000 177.783 176.000 -0.362 0.000 0.978 107 Q CA 1.954 57.522 55.803 -0.391 0.000 0.844 107 Q CB -0.137 28.283 28.738 -0.530 0.000 0.898 107 Q HN 0.631 nan 8.270 nan 0.000 0.426 108 D N 0.223 120.460 120.400 -0.272 0.000 2.123 108 D HA -0.192 4.449 4.640 0.001 0.000 0.196 108 D C 1.884 178.090 176.300 -0.156 0.000 0.992 108 D CA 1.387 55.264 54.000 -0.206 0.000 0.833 108 D CB -0.096 40.606 40.800 -0.163 0.000 0.954 108 D HN 0.419 nan 8.370 nan 0.000 0.455 109 Q N -0.150 119.567 119.800 -0.139 0.000 2.096 109 Q HA 0.032 4.372 4.340 0.001 0.000 0.197 109 Q C 2.563 178.497 176.000 -0.111 0.000 0.964 109 Q CA 0.428 56.164 55.803 -0.111 0.000 0.838 109 Q CB -0.000 28.684 28.738 -0.089 0.000 0.906 109 Q HN 0.265 nan 8.270 nan 0.000 0.444 110 L N 0.762 121.929 121.223 -0.093 0.000 1.990 110 L HA -0.266 4.075 4.340 0.001 0.000 0.213 110 L C 2.297 179.178 176.870 0.018 0.000 1.072 110 L CA 1.524 56.360 54.840 -0.006 0.000 0.755 110 L CB -0.448 41.623 42.059 0.020 0.000 0.889 110 L HN 0.159 nan 8.230 nan 0.000 0.432 111 K N -0.323 120.039 120.400 -0.063 0.000 2.057 111 K HA -0.216 4.104 4.320 0.001 0.000 0.207 111 K C 2.111 178.722 176.600 0.018 0.000 1.049 111 K CA 1.361 57.671 56.287 0.038 0.000 0.931 111 K CB -0.123 32.332 32.500 -0.075 0.000 0.714 111 K HN 0.289 nan 8.250 nan 0.000 0.440 112 E N 1.091 121.260 120.200 -0.050 0.000 2.106 112 E HA -0.157 4.193 4.350 0.001 0.000 0.192 112 E C 1.187 177.745 176.600 -0.069 0.000 0.984 112 E CA 1.066 57.434 56.400 -0.052 0.000 0.806 112 E CB 0.234 29.892 29.700 -0.070 0.000 0.750 112 E HN 0.153 nan 8.360 nan 0.000 0.458 113 K N -0.641 119.673 120.400 -0.144 0.000 2.487 113 K HA 0.039 4.360 4.320 0.001 0.000 0.192 113 K C 0.718 177.256 176.600 -0.103 0.000 1.027 113 K CA 0.429 56.564 56.287 -0.253 0.000 1.054 113 K CB 0.388 32.468 32.500 -0.700 0.000 0.824 113 K HN 0.252 nan 8.250 nan 0.000 0.510 114 G N 2.227 111.051 108.800 0.039 0.000 2.283 114 G HA2 -0.290 3.671 3.960 0.001 0.000 0.280 114 G HA3 -0.290 3.671 3.960 0.001 0.000 0.280 114 G C -0.373 174.702 174.900 0.291 0.000 1.029 114 G CA 0.303 45.493 45.100 0.151 0.000 0.840 114 G HN 0.549 nan 8.290 nan 0.000 0.505 115 H N 0.414 119.557 119.070 0.122 0.000 2.488 115 H HA 0.373 4.929 4.556 0.001 0.000 0.347 115 H C -1.794 173.648 175.328 0.191 0.000 1.174 115 H CA -1.686 54.433 56.048 0.118 0.000 1.307 115 H CB 1.392 31.208 29.762 0.090 0.000 1.517 115 H HN 0.178 nan 8.280 nan 0.000 0.554 116 P HA -0.108 nan 4.420 nan 0.000 0.272 116 P C -0.121 177.382 177.300 0.337 0.000 1.223 116 P CA -0.170 63.024 63.100 0.156 0.000 0.784 116 P CB 0.962 32.692 31.700 0.051 0.000 0.923 117 W N 0.603 121.895 121.300 -0.013 0.000 3.180 117 W HA 0.075 4.735 4.660 0.000 0.000 0.254 117 W C 1.676 178.184 176.519 -0.018 0.000 1.318 117 W CA 0.174 57.490 57.345 -0.048 0.000 1.608 117 W CB -1.304 28.059 29.460 -0.161 0.000 1.124 117 W HN 0.434 nan 8.180 nan 0.000 0.694 118 E N 0.421 120.748 120.200 0.212 0.000 2.097 118 E HA -0.210 4.140 4.350 0.001 0.000 0.196 118 E C 2.054 178.749 176.600 0.158 0.000 1.000 118 E CA 1.585 58.077 56.400 0.154 0.000 0.804 118 E CB -0.253 29.508 29.700 0.100 0.000 0.740 118 E HN 0.175 nan 8.360 nan 0.000 0.454 119 R N -0.380 120.205 120.500 0.142 0.000 2.127 119 R HA -0.079 4.261 4.340 0.001 0.000 0.238 119 R C 2.009 178.414 176.300 0.174 0.000 1.134 119 R CA 1.281 57.461 56.100 0.134 0.000 0.975 119 R CB -0.189 30.161 30.300 0.085 0.000 0.865 119 R HN 0.165 nan 8.270 nan 0.000 0.447 120 A N -0.150 122.755 122.820 0.142 0.000 2.132 120 A HA 0.036 4.356 4.320 0.001 0.000 0.213 120 A C 1.535 179.295 177.584 0.293 0.000 1.154 120 A CA 0.685 52.801 52.037 0.132 0.000 0.753 120 A CB 0.347 19.313 19.000 -0.058 0.000 0.826 120 A HN -0.000 nan 8.150 nan 0.000 0.469 121 K N -1.186 119.351 120.400 0.229 0.000 2.474 121 K HA 0.239 4.559 4.320 0.001 0.000 0.204 121 K C 0.898 177.475 176.600 -0.039 0.000 1.220 121 K CA 0.584 56.946 56.287 0.124 0.000 0.966 121 K CB 0.613 33.203 32.500 0.150 0.000 1.049 121 K HN 0.284 nan 8.250 nan 0.000 0.554 122 S N 1.361 117.073 115.700 0.021 0.000 2.540 122 S HA 0.159 4.629 4.470 0.001 0.000 0.218 122 S C 0.351 174.904 174.600 -0.079 0.000 0.977 122 S CA -0.550 57.626 58.200 -0.040 0.000 0.918 122 S CB -0.180 63.047 63.200 0.045 0.000 0.806 122 S HN 0.267 nan 8.310 nan 0.000 0.496 123 F N 1.862 121.839 119.950 0.045 0.000 2.496 123 F HA 0.390 4.917 4.527 0.000 0.000 0.344 123 F C 0.051 175.873 175.800 0.036 0.000 1.155 123 F CA -1.507 56.513 58.000 0.033 0.000 1.302 123 F CB -0.121 38.893 39.000 0.023 0.000 1.159 123 F HN -0.145 nan 8.300 nan 0.000 0.595 124 D N 1.563 122.072 120.400 0.183 0.000 2.583 124 D HA 0.265 4.905 4.640 0.001 0.000 0.232 124 D C 1.254 177.638 176.300 0.139 0.000 1.128 124 D CA 1.794 55.860 54.000 0.111 0.000 0.859 124 D CB 0.558 41.432 40.800 0.123 0.000 1.169 124 D HN 1.046 nan 8.370 nan 0.000 0.481 125 G N 1.693 110.511 108.800 0.029 0.000 2.179 125 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 125 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 125 G C 1.100 175.951 174.900 -0.083 0.000 0.977 125 G CA 0.655 45.786 45.100 0.051 0.000 0.641 125 G HN 0.742 nan 8.290 nan 0.000 0.533 126 A N -1.171 121.369 122.820 -0.467 0.000 2.168 126 A HA 0.377 4.698 4.320 0.001 0.000 0.215 126 A C 1.538 178.943 177.584 -0.298 0.000 1.152 126 A CA 1.728 53.268 52.037 -0.828 0.000 0.716 126 A CB -0.082 18.050 19.000 -1.447 0.000 0.794 126 A HN 1.415 nan 8.150 nan 0.000 0.465 127 C N 0.960 120.170 119.300 -0.150 0.000 3.335 127 C HA 0.474 4.935 4.460 0.001 0.000 0.217 127 C C -2.972 172.032 174.990 0.023 0.000 1.330 127 C CA -2.420 56.572 59.018 -0.042 0.000 1.470 127 C CB -0.354 27.375 27.740 -0.019 0.000 1.806 127 C HN 0.209 nan 8.230 nan 0.000 0.468 128 P HA 0.252 nan 4.420 nan 0.000 0.264 128 P C -0.831 176.598 177.300 0.215 0.000 1.193 128 P CA 0.734 63.879 63.100 0.074 0.000 0.763 128 P CB 0.385 32.036 31.700 -0.082 0.000 0.810 129 L N 2.638 124.020 121.223 0.265 0.000 2.410 129 L HA 0.406 4.746 4.340 0.001 0.000 0.270 129 L C 0.913 177.868 176.870 0.142 0.000 0.983 129 L CA -0.686 54.284 54.840 0.216 0.000 0.822 129 L CB 2.273 44.421 42.059 0.148 0.000 1.285 129 L HN 0.329 nan 8.230 nan 0.000 0.409 130 T N -1.305 113.201 114.554 -0.081 0.000 2.726 130 T HA 0.218 4.569 4.350 0.001 0.000 0.294 130 T C 0.211 174.709 174.700 -0.337 0.000 1.013 130 T CA -0.790 61.165 62.100 -0.242 0.000 0.996 130 T CB 0.642 69.231 68.868 -0.465 0.000 1.016 130 T HN 0.659 nan 8.240 nan 0.000 0.529 131 E N -0.019 120.052 120.200 -0.215 0.000 2.422 131 E HA 0.222 4.572 4.350 0.001 0.000 0.260 131 E C -1.128 175.281 176.600 -0.318 0.000 1.108 131 E CA -0.527 55.791 56.400 -0.136 0.000 0.943 131 E CB 0.131 29.803 29.700 -0.046 0.000 0.961 131 E HN 0.549 nan 8.360 nan 0.000 0.443 132 F N 0.039 119.972 119.950 -0.027 0.000 2.470 132 F HA 0.379 4.907 4.527 0.000 0.000 0.329 132 F C -0.037 175.747 175.800 -0.028 0.000 1.072 132 F CA -0.947 57.030 58.000 -0.039 0.000 0.989 132 F CB 1.991 40.948 39.000 -0.072 0.000 1.193 132 F HN 0.340 nan 8.300 nan 0.000 0.481 133 V N 0.089 120.098 119.914 0.159 0.000 2.588 133 V HA 0.862 4.982 4.120 0.001 0.000 0.304 133 V C -0.275 175.870 176.094 0.086 0.000 1.042 133 V CA -1.433 60.918 62.300 0.085 0.000 0.877 133 V CB 0.856 32.694 31.823 0.025 0.000 0.996 133 V HN 0.972 nan 8.190 nan 0.000 0.425 134 A N 4.158 127.019 122.820 0.068 0.000 2.488 134 A HA 0.619 4.939 4.320 0.001 0.000 0.249 134 A C 0.243 177.842 177.584 0.025 0.000 1.083 134 A CA 0.348 52.419 52.037 0.057 0.000 0.768 134 A CB 0.210 19.244 19.000 0.056 0.000 1.017 134 A HN 2.227 nan 8.150 nan 0.000 0.496 135 V N 1.089 121.008 119.914 0.008 0.000 2.447 135 V HA 0.490 4.610 4.120 0.001 0.000 0.292 135 V C -0.832 175.224 176.094 -0.063 0.000 1.021 135 V CA -1.209 61.057 62.300 -0.057 0.000 0.850 135 V CB 1.557 33.300 31.823 -0.133 0.000 1.005 135 V HN 0.667 nan 8.190 nan 0.000 0.426 136 N N 5.724 124.398 118.700 -0.043 0.000 2.645 136 N HA 0.419 5.159 4.740 0.001 0.000 0.233 136 N C -0.246 175.225 175.510 -0.065 0.000 1.058 136 N CA -0.160 52.880 53.050 -0.017 0.000 0.942 136 N CB 1.381 39.876 38.487 0.013 0.000 1.210 136 N HN 0.758 nan 8.380 nan 0.000 0.512 137 L N 1.121 122.264 121.223 -0.133 0.000 2.499 137 L HA 0.039 4.379 4.340 0.001 0.000 0.273 137 L C 1.640 178.458 176.870 -0.086 0.000 1.195 137 L CA -0.268 54.438 54.840 -0.223 0.000 0.882 137 L CB 0.560 42.260 42.059 -0.597 0.000 1.133 137 L HN 0.446 nan 8.230 nan 0.000 0.483 138 A N 2.889 125.659 122.820 -0.084 0.000 2.015 138 A HA -0.029 4.291 4.320 0.001 0.000 0.219 138 A C 0.936 178.521 177.584 0.002 0.000 1.163 138 A CA 1.418 53.437 52.037 -0.030 0.000 0.646 138 A CB -0.170 18.811 19.000 -0.032 0.000 0.806 138 A HN 0.796 nan 8.150 nan 0.000 0.448 139 S N -3.033 112.670 115.700 0.006 0.000 2.615 139 S HA 0.409 4.880 4.470 0.001 0.000 0.269 139 S C 0.039 174.715 174.600 0.126 0.000 1.161 139 S CA -0.285 57.951 58.200 0.061 0.000 0.817 139 S CB 0.787 64.015 63.200 0.046 0.000 1.131 139 S HN 0.209 nan 8.310 nan 0.000 0.467 140 E N 0.636 120.958 120.200 0.203 0.000 2.204 140 E HA -0.199 4.152 4.350 0.001 0.000 0.195 140 E C 1.299 178.097 176.600 0.330 0.000 0.990 140 E CA 1.305 57.920 56.400 0.358 0.000 0.821 140 E CB -0.120 29.702 29.700 0.203 0.000 0.750 140 E HN 0.732 nan 8.360 nan 0.000 0.477 141 D N 1.435 121.934 120.400 0.165 0.000 2.149 141 D HA -0.213 4.427 4.640 0.001 0.000 0.198 141 D C 1.483 177.838 176.300 0.091 0.000 0.990 141 D CA 1.030 55.098 54.000 0.113 0.000 0.839 141 D CB 0.082 40.920 40.800 0.063 0.000 0.948 141 D HN 0.043 nan 8.370 nan 0.000 0.460 142 E N -0.179 120.032 120.200 0.018 0.000 2.338 142 E HA -0.136 4.215 4.350 0.001 0.000 0.197 142 E C 1.856 178.366 176.600 -0.150 0.000 1.007 142 E CA 0.236 56.576 56.400 -0.101 0.000 0.849 142 E CB -0.628 28.948 29.700 -0.206 0.000 0.774 142 E HN 0.600 nan 8.360 nan 0.000 0.506 143 W N 1.021 122.333 121.300 0.021 0.000 2.538 143 W HA -0.131 4.529 4.660 0.000 0.000 0.254 143 W C 1.727 178.262 176.519 0.027 0.000 1.249 143 W CA 0.318 57.678 57.345 0.025 0.000 1.253 143 W CB 0.146 29.621 29.460 0.025 0.000 1.130 143 W HN 0.016 nan 8.180 nan 0.000 0.618 144 Q N -0.499 119.402 119.800 0.169 0.000 2.360 144 Q HA 0.216 4.556 4.340 0.001 0.000 0.202 144 Q C 1.255 177.300 176.000 0.074 0.000 0.915 144 Q CA 0.550 56.423 55.803 0.116 0.000 0.943 144 Q CB 0.125 28.915 28.738 0.087 0.000 1.064 144 Q HN 0.207 nan 8.270 nan 0.000 0.511 145 A N -0.076 122.770 122.820 0.045 0.000 2.594 145 A HA 0.354 4.674 4.320 0.001 0.000 0.287 145 A C 0.157 177.749 177.584 0.014 0.000 1.227 145 A CA -0.329 51.719 52.037 0.018 0.000 0.952 145 A CB 0.147 19.137 19.000 -0.016 0.000 1.161 145 A HN 0.172 nan 8.150 nan 0.000 0.524 146 I N 0.635 121.233 120.570 0.047 0.000 2.353 146 I HA 0.516 4.687 4.170 0.001 0.000 0.293 146 I C 0.737 176.896 176.117 0.070 0.000 0.992 146 I CA -0.410 60.917 61.300 0.046 0.000 1.268 146 I CB 1.809 39.854 38.000 0.076 0.000 1.387 146 I HN 0.246 nan 8.210 nan 0.000 0.478 147 G N 5.883 114.710 108.800 0.044 0.000 2.498 147 G HA2 0.770 4.731 3.960 0.001 0.000 0.312 147 G HA3 0.770 4.731 3.960 0.001 0.000 0.312 147 G C -1.357 173.556 174.900 0.022 0.000 1.230 147 G CA -0.487 44.641 45.100 0.046 0.000 0.968 147 G HN 0.499 nan 8.290 nan 0.000 0.481 148 L N -1.643 119.587 121.223 0.012 0.000 2.434 148 L HA 0.948 5.289 4.340 0.001 0.000 0.260 148 L C -0.548 176.289 176.870 -0.055 0.000 0.983 148 L CA -0.825 53.997 54.840 -0.030 0.000 0.820 148 L CB 1.914 43.953 42.059 -0.033 0.000 1.361 148 L HN 0.403 nan 8.230 nan 0.000 0.410 149 T N 3.246 117.749 114.554 -0.085 0.000 2.916 149 T HA 0.713 5.063 4.350 0.001 0.000 0.298 149 T C -1.551 173.044 174.700 -0.176 0.000 1.031 149 T CA -0.254 61.768 62.100 -0.129 0.000 0.993 149 T CB 1.668 70.496 68.868 -0.067 0.000 1.045 149 T HN 0.773 nan 8.240 nan 0.000 0.454 150 L N 3.176 124.224 121.223 -0.292 0.000 2.356 150 L HA 0.607 4.947 4.340 0.001 0.000 0.277 150 L C -0.640 176.022 176.870 -0.346 0.000 0.996 150 L CA -0.231 54.439 54.840 -0.283 0.000 0.822 150 L CB 1.387 43.252 42.059 -0.323 0.000 1.256 150 L HN 0.616 nan 8.230 nan 0.000 0.413 151 E N 4.181 124.252 120.200 -0.215 0.000 2.195 151 E HA 0.426 4.777 4.350 0.001 0.000 0.271 151 E C -1.248 175.259 176.600 -0.154 0.000 0.923 151 E CA -0.906 55.389 56.400 -0.177 0.000 0.790 151 E CB 2.338 31.992 29.700 -0.077 0.000 1.155 151 E HN 0.346 nan 8.360 nan 0.000 0.402 152 K N 2.412 122.726 120.400 -0.144 0.000 2.345 152 K HA 0.183 4.504 4.320 0.001 0.000 0.255 152 K C -0.747 175.827 176.600 -0.044 0.000 0.934 152 K CA -0.542 55.677 56.287 -0.113 0.000 0.801 152 K CB 0.684 33.090 32.500 -0.157 0.000 1.137 152 K HN 0.456 nan 8.250 nan 0.000 0.424 153 N N 2.889 121.578 118.700 -0.019 0.000 2.714 153 N HA -0.213 4.527 4.740 0.001 0.000 0.252 153 N C 0.514 176.027 175.510 0.004 0.000 1.014 153 N CA 1.438 54.488 53.050 -0.001 0.000 0.735 153 N CB -1.422 37.066 38.487 0.002 0.000 0.924 153 N HN 1.098 nan 8.380 nan 0.000 0.540 154 G N -1.218 107.584 108.800 0.003 0.000 2.196 154 G HA2 -0.373 3.588 3.960 0.001 0.000 0.268 154 G HA3 -0.373 3.588 3.960 0.001 0.000 0.268 154 G C -0.024 174.888 174.900 0.020 0.000 0.975 154 G CA 1.105 46.211 45.100 0.011 0.000 0.648 154 G HN 0.655 nan 8.290 nan 0.000 0.538 155 Q N -1.371 118.440 119.800 0.019 0.000 2.387 155 Q HA 0.648 4.989 4.340 0.001 0.000 0.273 155 Q C -0.084 175.961 176.000 0.074 0.000 1.089 155 Q CA -1.318 54.519 55.803 0.057 0.000 0.824 155 Q CB 1.471 30.244 28.738 0.059 0.000 1.367 155 Q HN 0.319 nan 8.270 nan 0.000 0.443 156 F N 1.916 121.851 119.950 -0.025 0.000 2.635 156 F HA -0.169 4.359 4.527 0.000 0.000 0.379 156 F C 0.731 176.507 175.800 -0.039 0.000 1.094 156 F CA 1.184 59.166 58.000 -0.030 0.000 1.300 156 F CB 0.700 39.688 39.000 -0.020 0.000 1.035 156 F HN 0.650 nan 8.300 nan 0.000 0.581 157 Q N 2.248 121.586 119.800 -0.770 0.000 2.570 157 Q HA 0.283 4.623 4.340 0.001 0.000 0.222 157 Q C -1.001 174.611 176.000 -0.648 0.000 0.769 157 Q CA 0.627 56.137 55.803 -0.489 0.000 0.934 157 Q CB 0.468 28.959 28.738 -0.411 0.000 1.309 157 Q HN 0.783 nan 8.270 nan 0.000 0.565 158 Q N 0.177 119.429 119.800 -0.914 0.000 2.359 158 Q HA 0.510 4.850 4.340 0.001 0.000 0.274 158 Q C -1.713 173.920 176.000 -0.611 0.000 1.074 158 Q CA -0.575 54.885 55.803 -0.571 0.000 0.810 158 Q CB 2.922 31.482 28.738 -0.297 0.000 1.342 158 Q HN 0.149 nan 8.270 nan 0.000 0.427 159 Q N 0.287 119.981 119.800 -0.176 0.000 2.418 159 Q HA 0.783 5.123 4.340 0.001 0.000 0.282 159 Q C -1.586 174.409 176.000 -0.007 0.000 1.044 159 Q CA -0.619 55.175 55.803 -0.014 0.000 0.813 159 Q CB 2.404 31.310 28.738 0.280 0.000 1.428 159 Q HN 0.810 nan 8.270 nan 0.000 0.402 160 G N 0.556 109.343 108.800 -0.022 0.000 2.677 160 G HA2 0.533 4.493 3.960 0.001 0.000 0.291 160 G HA3 0.533 4.493 3.960 0.001 0.000 0.291 160 G C -1.847 173.125 174.900 0.119 0.000 1.435 160 G CA -0.321 44.782 45.100 0.004 0.000 0.826 160 G HN 0.435 nan 8.290 nan 0.000 0.491 161 S N -1.227 114.608 115.700 0.226 0.000 2.542 161 S HA 0.551 5.021 4.470 0.001 0.000 0.293 161 S C 1.539 176.290 174.600 0.252 0.000 1.089 161 S CA 0.447 58.761 58.200 0.190 0.000 0.961 161 S CB 1.695 64.975 63.200 0.132 0.000 1.062 161 S HN 1.555 nan 8.310 nan 0.000 0.483 162 S N 3.568 119.381 115.700 0.187 0.000 2.442 162 S HA -0.042 4.429 4.470 0.001 0.000 0.236 162 S C 2.011 176.659 174.600 0.079 0.000 1.007 162 S CA 0.903 59.190 58.200 0.146 0.000 0.965 162 S CB -0.812 62.484 63.200 0.160 0.000 0.773 162 S HN 1.060 nan 8.310 nan 0.000 0.504 163 A N 1.612 124.483 122.820 0.085 0.000 1.997 163 A HA -0.099 4.222 4.320 0.001 0.000 0.221 163 A C 1.316 178.916 177.584 0.025 0.000 1.172 163 A CA 1.259 53.329 52.037 0.055 0.000 0.645 163 A CB -0.461 18.574 19.000 0.058 0.000 0.813 163 A HN 0.753 nan 8.150 nan 0.000 0.454 167 F N 2.500 122.416 119.950 -0.055 0.000 2.311 167 F HA 0.502 5.029 4.527 0.000 0.000 0.371 167 F C -2.292 173.485 175.800 -0.039 0.000 1.083 167 F CA -2.126 55.859 58.000 -0.026 0.000 1.113 167 F CB 0.405 39.408 39.000 0.005 0.000 1.349 167 F HN -0.276 nan 8.300 nan 0.000 0.470 168 P HA 0.107 nan 4.420 nan 0.000 0.269 168 P C 1.272 178.603 177.300 0.052 0.000 1.217 168 P CA -0.054 63.074 63.100 0.046 0.000 0.783 168 P CB 1.108 32.831 31.700 0.038 0.000 0.898 169 I N 0.223 120.818 120.570 0.043 0.000 2.118 169 I HA -0.291 3.880 4.170 0.001 0.000 0.241 169 I C 2.135 178.184 176.117 -0.113 0.000 1.070 169 I CA 1.775 63.072 61.300 -0.004 0.000 1.327 169 I CB -0.505 37.518 38.000 0.037 0.000 1.034 169 I HN 0.344 nan 8.210 nan 0.000 0.405 170 L N 0.354 121.456 121.223 -0.203 0.000 2.027 170 L HA -0.107 4.233 4.340 0.001 0.000 0.206 170 L C -0.264 176.531 176.870 -0.125 0.000 1.074 170 L CA 1.289 55.964 54.840 -0.274 0.000 0.745 170 L CB -2.191 39.656 42.059 -0.353 0.000 0.898 170 L HN 0.207 nan 8.230 nan 0.000 0.433 171 P HA -0.177 nan 4.420 nan 0.000 0.218 171 P C 1.824 179.152 177.300 0.046 0.000 1.149 171 P CA 1.097 64.195 63.100 -0.003 0.000 0.817 171 P CB 0.019 31.731 31.700 0.021 0.000 0.785 172 L N -0.223 121.033 121.223 0.055 0.000 2.017 172 L HA -0.124 4.216 4.340 0.001 0.000 0.208 172 L C 2.384 179.262 176.870 0.014 0.000 1.073 172 L CA 1.850 56.728 54.840 0.062 0.000 0.745 172 L CB -1.282 40.819 42.059 0.070 0.000 0.894 172 L HN -0.190 nan 8.230 nan 0.000 0.432 173 I N -0.435 120.121 120.570 -0.025 0.000 2.315 173 I HA -0.235 3.935 4.170 0.001 0.000 0.248 173 I C 2.603 178.704 176.117 -0.027 0.000 1.117 173 I CA 0.984 62.258 61.300 -0.044 0.000 1.404 173 I CB -0.667 37.279 38.000 -0.089 0.000 1.071 173 I HN 0.381 nan 8.210 nan 0.000 0.419 174 A N 0.034 122.841 122.820 -0.022 0.000 1.883 174 A HA -0.231 4.089 4.320 0.001 0.000 0.217 174 A C 1.555 179.172 177.584 0.055 0.000 1.186 174 A CA 1.412 53.446 52.037 -0.005 0.000 0.624 174 A CB -0.806 18.183 19.000 -0.019 0.000 0.822 174 A HN 0.459 nan 8.150 nan 0.000 0.444 178 E N 1.657 121.800 120.200 -0.095 0.000 2.216 178 E HA 0.036 4.386 4.350 0.001 0.000 0.192 178 E C 1.289 177.632 176.600 -0.428 0.000 0.988 178 E CA 1.109 57.391 56.400 -0.196 0.000 0.834 178 E CB -0.249 29.374 29.700 -0.129 0.000 0.772 178 E HN 0.737 nan 8.360 nan 0.000 0.479 179 H N -1.467 117.331 119.070 -0.453 0.000 2.451 179 H HA 0.147 4.703 4.556 0.001 0.000 0.294 179 H C 0.111 174.969 175.328 -0.782 0.000 1.028 179 H CA 0.487 56.070 56.048 -0.775 0.000 1.349 179 H CB 0.549 29.558 29.762 -1.254 0.000 1.444 179 H HN 0.010 nan 8.280 nan 0.000 0.538 180 F N 1.166 121.128 119.950 0.020 0.000 2.585 180 F HA 0.214 4.741 4.527 0.000 0.000 0.319 180 F C 0.188 175.972 175.800 -0.027 0.000 1.165 180 F CA -1.235 56.758 58.000 -0.013 0.000 0.949 180 F CB 1.348 40.333 39.000 -0.025 0.000 1.218 180 F HN -0.152 nan 8.300 nan 0.000 0.453 181 S N 3.359 119.135 115.700 0.126 0.000 2.568 181 S HA 0.554 5.024 4.470 0.001 0.000 0.282 181 S C -0.615 174.027 174.600 0.070 0.000 1.338 181 S CA -0.580 57.657 58.200 0.062 0.000 1.045 181 S CB 0.681 63.901 63.200 0.032 0.000 0.873 181 S HN 0.602 nan 8.310 nan 0.000 0.516 182 L N 1.840 123.086 121.223 0.038 0.000 2.329 182 L HA 0.531 4.871 4.340 0.001 0.000 0.279 182 L C -0.176 176.699 176.870 0.010 0.000 1.014 182 L CA -0.871 53.984 54.840 0.024 0.000 0.814 182 L CB 1.626 43.691 42.059 0.010 0.000 1.257 182 L HN 0.627 nan 8.230 nan 0.000 0.424 183 Q N 2.696 122.500 119.800 0.006 0.000 2.301 183 Q HA 0.480 4.820 4.340 0.001 0.000 0.267 183 Q C -2.476 173.533 176.000 0.015 0.000 1.035 183 Q CA -1.789 54.020 55.803 0.010 0.000 0.856 183 Q CB 1.437 30.181 28.738 0.010 0.000 1.337 183 Q HN 0.268 nan 8.270 nan 0.000 0.450 184 P HA 0.036 nan 4.420 nan 0.000 0.264 184 P C 0.387 177.758 177.300 0.117 0.000 1.183 184 P CA 1.349 64.502 63.100 0.089 0.000 0.763 184 P CB 0.479 32.236 31.700 0.096 0.000 0.807 185 G N 1.684 110.578 108.800 0.157 0.000 2.217 185 G HA2 -0.191 3.769 3.960 0.001 0.000 0.246 185 G HA3 -0.191 3.769 3.960 0.001 0.000 0.246 185 G C 0.006 174.890 174.900 -0.026 0.000 0.990 185 G CA -0.255 44.909 45.100 0.106 0.000 0.627 185 G HN 0.499 nan 8.290 nan 0.000 0.522 186 D N 0.266 120.639 120.400 -0.046 0.000 2.372 186 D HA 0.526 5.166 4.640 0.001 0.000 0.243 186 D C 0.444 176.673 176.300 -0.120 0.000 1.121 186 D CA 0.120 54.082 54.000 -0.064 0.000 0.898 186 D CB 1.864 42.636 40.800 -0.046 0.000 1.202 186 D HN 0.198 nan 8.370 nan 0.000 0.428 187 V N 2.647 122.511 119.914 -0.083 0.000 2.628 187 V HA 0.361 4.481 4.120 0.001 0.000 0.306 187 V C -0.079 175.998 176.094 -0.027 0.000 1.045 187 V CA -0.882 61.376 62.300 -0.070 0.000 0.905 187 V CB 2.026 33.870 31.823 0.035 0.000 0.997 187 V HN 0.329 nan 8.190 nan 0.000 0.436 188 I N 4.962 125.530 120.570 -0.003 0.000 2.354 188 I HA 0.439 4.609 4.170 0.001 0.000 0.292 188 I C -0.299 175.845 176.117 0.045 0.000 0.989 188 I CA -0.435 60.864 61.300 -0.001 0.000 1.188 188 I CB 1.483 39.476 38.000 -0.011 0.000 1.342 188 I HN 0.361 nan 8.210 nan 0.000 0.457 189 L N 5.857 127.083 121.223 0.004 0.000 2.264 189 L HA 0.324 4.665 4.340 0.001 0.000 0.289 189 L C 1.177 178.072 176.870 0.041 0.000 1.044 189 L CA -0.322 54.540 54.840 0.037 0.000 0.807 189 L CB 1.466 43.539 42.059 0.023 0.000 1.192 189 L HN 0.684 nan 8.230 nan 0.000 0.425 190 T N -1.479 113.136 114.554 0.103 0.000 3.206 190 T HA 0.423 4.773 4.350 0.001 0.000 0.253 190 T C 0.663 175.490 174.700 0.212 0.000 1.042 190 T CA 0.030 62.208 62.100 0.131 0.000 0.931 190 T CB 0.046 69.001 68.868 0.145 0.000 1.029 190 T HN 0.933 nan 8.240 nan 0.000 0.564 191 G N 0.264 109.204 108.800 0.234 0.000 2.784 191 G HA2 0.079 4.039 3.960 0.001 0.000 0.686 191 G HA3 0.079 4.039 3.960 0.001 0.000 0.686 191 G C -0.553 174.546 174.900 0.332 0.000 1.156 191 G CA -0.567 44.738 45.100 0.342 0.000 0.757 191 G HN 0.472 nan 8.290 nan 0.000 0.642 192 T N 3.845 118.485 114.554 0.143 0.000 2.837 192 T HA 0.738 5.088 4.350 0.001 0.000 0.285 192 T C -1.431 173.031 174.700 -0.397 0.000 0.984 192 T CA -1.036 60.970 62.100 -0.156 0.000 1.049 192 T CB 1.333 70.064 68.868 -0.228 0.000 0.947 192 T HN 0.540 nan 8.240 nan 0.000 0.472 193 P HA 0.344 nan 4.420 nan 0.000 0.293 193 P C -0.593 176.578 177.300 -0.215 0.000 1.298 193 P CA -0.508 62.167 63.100 -0.709 0.000 0.757 193 P CB 0.243 31.501 31.700 -0.738 0.000 1.262 194 A N -1.331 121.482 122.820 -0.011 0.000 2.366 194 A HA 0.446 4.766 4.320 0.001 0.000 0.250 194 A C 1.287 178.921 177.584 0.083 0.000 1.099 194 A CA 0.668 52.782 52.037 0.128 0.000 0.794 194 A CB -1.545 17.544 19.000 0.148 0.000 1.056 194 A HN 0.880 nan 8.150 nan 0.000 0.499 195 G N -1.703 107.179 108.800 0.135 0.000 2.159 195 G HA2 -0.014 3.946 3.960 0.001 0.000 0.227 195 G HA3 -0.014 3.946 3.960 0.001 0.000 0.227 195 G C 0.468 175.449 174.900 0.134 0.000 0.986 195 G CA 0.488 45.663 45.100 0.126 0.000 0.651 195 G HN 2.254 nan 8.290 nan 0.000 0.523 196 V N -0.850 119.119 119.914 0.091 0.000 3.178 196 V HA 0.755 4.876 4.120 0.001 0.000 0.306 196 V C 0.889 176.816 176.094 -0.277 0.000 1.107 196 V CA 0.898 63.155 62.300 -0.072 0.000 1.195 196 V CB 1.568 33.435 31.823 0.072 0.000 0.993 196 V HN 1.961 nan 8.190 nan 0.000 0.493 197 G N 2.278 110.523 108.800 -0.925 0.000 2.451 197 G HA2 0.582 4.543 3.960 0.001 0.000 0.292 197 G HA3 0.582 4.543 3.960 0.001 0.000 0.292 197 G C -3.497 170.684 174.900 -1.198 0.000 1.427 197 G CA -0.636 43.941 45.100 -0.871 0.000 0.792 197 G HN 0.754 nan 8.290 nan 0.000 0.498 198 P HA 0.447 nan 4.420 nan 0.000 0.274 198 P C -0.495 176.708 177.300 -0.162 0.000 1.231 198 P CA -0.245 62.611 63.100 -0.406 0.000 0.790 198 P CB 1.381 32.980 31.700 -0.168 0.000 0.951 199 L N 2.162 123.342 121.223 -0.072 0.000 2.325 199 L HA 0.434 4.774 4.340 0.001 0.000 0.278 199 L C 0.752 177.620 176.870 -0.004 0.000 1.023 199 L CA -0.591 54.246 54.840 -0.005 0.000 0.811 199 L CB 1.212 43.275 42.059 0.006 0.000 1.249 199 L HN 0.266 nan 8.230 nan 0.000 0.431 200 E N 1.980 122.184 120.200 0.007 0.000 2.256 200 E HA 0.333 4.684 4.350 0.001 0.000 0.267 200 E C -0.768 175.844 176.600 0.020 0.000 0.892 200 E CA -0.961 55.444 56.400 0.008 0.000 0.775 200 E CB 2.490 32.192 29.700 0.003 0.000 1.207 200 E HN 0.135 nan 8.360 nan 0.000 0.420 201 V N 1.653 121.578 119.914 0.018 0.000 2.726 201 V HA 0.073 4.194 4.120 0.001 0.000 0.304 201 V C 1.576 177.685 176.094 0.024 0.000 1.115 201 V CA 2.168 64.483 62.300 0.024 0.000 1.264 201 V CB -0.141 31.692 31.823 0.015 0.000 0.867 201 V HN 1.065 nan 8.190 nan 0.000 0.498 202 G N 3.572 112.391 108.800 0.032 0.000 2.199 202 G HA2 -0.202 3.759 3.960 0.001 0.000 0.254 202 G HA3 -0.202 3.759 3.960 0.001 0.000 0.254 202 G C -0.018 174.902 174.900 0.033 0.000 0.982 202 G CA 0.099 45.216 45.100 0.028 0.000 0.632 202 G HN 0.698 nan 8.290 nan 0.000 0.529 203 D N 1.426 121.849 120.400 0.038 0.000 2.424 203 D HA 0.481 5.122 4.640 0.001 0.000 0.244 203 D C 0.895 177.229 176.300 0.057 0.000 1.134 203 D CA 1.010 55.030 54.000 0.033 0.000 0.881 203 D CB 1.347 42.160 40.800 0.022 0.000 1.191 203 D HN 0.584 nan 8.370 nan 0.000 0.445 204 S N 1.920 117.649 115.700 0.047 0.000 2.549 204 S HA 0.721 5.191 4.470 0.001 0.000 0.297 204 S C -0.315 174.323 174.600 0.063 0.000 1.115 204 S CA -0.951 57.294 58.200 0.076 0.000 1.059 204 S CB 1.271 64.502 63.200 0.053 0.000 1.046 204 S HN 0.340 nan 8.310 nan 0.000 0.506 205 L N 1.844 123.144 121.223 0.129 0.000 2.381 205 L HA 0.686 5.027 4.340 0.001 0.000 0.268 205 L C -0.275 176.681 176.870 0.143 0.000 0.997 205 L CA -0.652 54.235 54.840 0.079 0.000 0.818 205 L CB 2.320 44.398 42.059 0.032 0.000 1.310 205 L HN 0.800 nan 8.230 nan 0.000 0.416 206 S N 1.661 117.400 115.700 0.066 0.000 2.659 206 S HA 0.807 5.277 4.470 0.001 0.000 0.312 206 S C -0.813 173.801 174.600 0.024 0.000 1.114 206 S CA -0.393 57.847 58.200 0.066 0.000 1.063 206 S CB 1.400 64.613 63.200 0.021 0.000 0.996 206 S HN 0.674 nan 8.310 nan 0.000 0.478 207 A N 4.704 127.542 122.820 0.031 0.000 2.330 207 A HA 0.790 5.110 4.320 0.001 0.000 0.327 207 A C -0.527 176.979 177.584 -0.129 0.000 1.155 207 A CA -0.716 51.284 52.037 -0.060 0.000 0.803 207 A CB 1.111 20.046 19.000 -0.108 0.000 1.208 207 A HN 0.725 nan 8.150 nan 0.000 0.477 208 K N 1.751 122.081 120.400 -0.116 0.000 2.443 208 K HA 0.587 4.907 4.320 0.001 0.000 0.252 208 K C -1.963 174.579 176.600 -0.098 0.000 0.933 208 K CA -0.652 55.573 56.287 -0.104 0.000 0.792 208 K CB 1.790 34.251 32.500 -0.065 0.000 1.185 208 K HN 0.592 nan 8.250 nan 0.000 0.425 209 L N 2.875 124.038 121.223 -0.101 0.000 2.322 209 L HA 0.530 4.871 4.340 0.001 0.000 0.281 209 L C -0.951 175.887 176.870 -0.053 0.000 1.014 209 L CA 0.179 54.973 54.840 -0.077 0.000 0.815 209 L CB 1.649 43.649 42.059 -0.099 0.000 1.247 209 L HN 0.748 nan 8.230 nan 0.000 0.421 210 S N 4.324 120.004 115.700 -0.033 0.000 2.627 210 S HA 0.861 5.331 4.470 0.001 0.000 0.283 210 S C -1.406 173.179 174.600 -0.025 0.000 1.127 210 S CA -0.845 57.339 58.200 -0.027 0.000 0.863 210 S CB 1.821 65.011 63.200 -0.016 0.000 1.121 210 S HN 0.704 nan 8.310 nan 0.000 0.479 211 L N 1.251 122.454 121.223 -0.033 0.000 2.439 211 L HA 0.546 4.886 4.340 0.001 0.000 0.270 211 L C -0.420 176.428 176.870 -0.036 0.000 0.972 211 L CA 0.174 54.987 54.840 -0.046 0.000 0.836 211 L CB 1.028 43.043 42.059 -0.073 0.000 1.255 211 L HN 0.904 nan 8.230 nan 0.000 0.404 212 E N 3.317 123.500 120.200 -0.028 0.000 2.183 212 E HA -0.289 4.061 4.350 0.001 0.000 0.196 212 E C -0.392 176.201 176.600 -0.011 0.000 1.364 212 E CA 1.209 57.598 56.400 -0.017 0.000 0.700 212 E CB -1.144 28.542 29.700 -0.024 0.000 1.106 212 E HN 0.931 nan 8.360 nan 0.000 0.347 213 D N -0.267 120.130 120.400 -0.005 0.000 2.701 213 D HA -0.205 4.435 4.640 0.001 0.000 0.235 213 D C -0.264 176.030 176.300 -0.010 0.000 1.155 213 D CA 1.012 55.010 54.000 -0.003 0.000 0.649 213 D CB -0.672 40.129 40.800 0.002 0.000 1.050 213 D HN 0.379 nan 8.370 nan 0.000 0.425 214 N N -0.311 118.379 118.700 -0.017 0.000 2.284 214 N HA 0.358 5.098 4.740 0.001 0.000 0.300 214 N C -0.344 175.151 175.510 -0.025 0.000 1.047 214 N CA -0.698 52.340 53.050 -0.020 0.000 0.821 214 N CB 1.964 40.436 38.487 -0.024 0.000 1.337 214 N HN -0.131 nan 8.380 nan 0.000 0.482 215 V N 3.433 123.332 119.914 -0.025 0.000 2.450 215 V HA 0.027 4.147 4.120 0.001 0.000 0.281 215 V C 1.787 177.859 176.094 -0.038 0.000 1.019 215 V CA 0.233 62.514 62.300 -0.032 0.000 1.062 215 V CB 0.203 32.008 31.823 -0.030 0.000 0.979 215 V HN 0.600 nan 8.190 nan 0.000 0.477 216 L N 5.193 126.389 121.223 -0.046 0.000 2.145 216 L HA 0.236 4.576 4.340 0.001 0.000 0.201 216 L C 0.374 177.209 176.870 -0.058 0.000 1.075 216 L CA 1.058 55.869 54.840 -0.049 0.000 0.773 216 L CB 0.014 42.043 42.059 -0.051 0.000 0.936 216 L HN 0.644 nan 8.230 nan 0.000 0.451 217 L N -3.793 117.383 121.223 -0.079 0.000 2.479 217 L HA 0.682 5.023 4.340 0.001 0.000 0.255 217 L C -0.982 175.819 176.870 -0.114 0.000 1.026 217 L CA -0.338 54.443 54.840 -0.098 0.000 0.842 217 L CB 1.990 43.974 42.059 -0.126 0.000 1.444 217 L HN -0.309 nan 8.230 nan 0.000 0.409 218 T N 0.219 114.705 114.554 -0.112 0.000 2.921 218 T HA 0.713 5.063 4.350 0.001 0.000 0.297 218 T C -1.164 173.461 174.700 -0.124 0.000 1.013 218 T CA -0.318 61.717 62.100 -0.109 0.000 0.990 218 T CB 1.224 70.055 68.868 -0.062 0.000 1.023 218 T HN 0.812 nan 8.240 nan 0.000 0.447 219 C N 2.568 121.774 119.300 -0.156 0.000 2.698 219 C HA 0.743 5.203 4.460 0.001 0.000 0.309 219 C C -0.837 174.215 174.990 0.103 0.000 1.186 219 C CA -1.012 57.947 59.018 -0.098 0.000 1.474 219 C CB 1.687 29.243 27.740 -0.307 0.000 2.020 219 C HN 0.835 nan 8.230 nan 0.000 0.474 220 D N 0.429 120.929 120.400 0.167 0.000 2.433 220 D HA 0.778 5.419 4.640 0.001 0.000 0.236 220 D C -0.074 176.346 176.300 0.200 0.000 1.026 220 D CA 0.236 54.357 54.000 0.202 0.000 0.884 220 D CB 2.205 43.057 40.800 0.088 0.000 1.384 220 D HN 0.949 nan 8.370 nan 0.000 0.477 221 G N -0.857 108.084 108.800 0.235 0.000 2.677 221 G HA2 0.500 4.460 3.960 0.001 0.000 0.291 221 G HA3 0.500 4.460 3.960 0.001 0.000 0.291 221 G C -1.683 173.296 174.900 0.131 0.000 1.435 221 G CA -0.546 44.489 45.100 -0.110 0.000 0.826 221 G HN 0.349 nan 8.290 nan 0.000 0.491 222 V N 0.732 120.635 119.914 -0.019 0.000 2.513 222 V HA 0.639 4.759 4.120 0.001 0.000 0.299 222 V C 0.071 176.256 176.094 0.151 0.000 1.035 222 V CA -0.620 61.738 62.300 0.096 0.000 0.889 222 V CB 1.695 33.536 31.823 0.029 0.000 0.988 222 V HN 0.717 nan 8.190 nan 0.000 0.440 223 V N 7.956 127.995 119.914 0.208 0.000 2.655 223 V HA 0.265 4.385 4.120 0.001 0.000 0.300 223 V C 0.414 176.559 176.094 0.086 0.000 1.044 223 V CA 0.497 62.905 62.300 0.179 0.000 1.095 223 V CB 0.425 32.320 31.823 0.121 0.000 0.952 223 V HN 0.824 nan 8.190 nan 0.000 0.485 224 I N 0.000 120.613 120.570 0.071 0.000 2.984 224 I HA 0.000 4.170 4.170 0.001 0.000 0.288 224 I CA 0.000 61.323 61.300 0.038 0.000 1.566 224 I CB 0.000 38.010 38.000 0.017 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494