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 2d8w_1_A DATA FIRST_RESID 7 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cXKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS XPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGXLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.119 176.117 0.003 0.000 1.063 7 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 7 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 8 V N 3.885 123.812 119.914 0.022 0.000 2.435 8 V HA 0.705 4.814 4.120 -0.019 0.000 0.290 8 V C 1.103 177.215 176.094 0.030 0.000 1.030 8 V CA 0.402 62.718 62.300 0.027 0.000 0.881 8 V CB 1.329 33.173 31.823 0.035 0.000 0.983 8 V HN 1.148 nan 8.190 nan 0.000 0.445 9 G N 3.517 112.336 108.800 0.032 0.000 2.176 9 G HA2 -0.145 3.804 3.960 -0.019 0.000 0.252 9 G HA3 -0.145 3.804 3.960 -0.019 0.000 0.252 9 G C 0.467 175.403 174.900 0.061 0.000 1.024 9 G CA 0.278 45.404 45.100 0.044 0.000 0.755 9 G HN 1.295 nan 8.290 nan 0.000 0.507 10 G N -0.729 108.095 108.800 0.040 0.000 2.641 10 G HA2 0.879 4.827 3.960 -0.019 0.000 0.239 10 G HA3 0.879 4.827 3.960 -0.019 0.000 0.239 10 G C -0.324 174.643 174.900 0.112 0.000 1.402 10 G CA -0.422 44.702 45.100 0.041 0.000 1.046 10 G HN 1.334 nan 8.290 nan 0.000 0.565 11 Y N -3.299 116.985 120.300 -0.026 0.000 2.615 11 Y HA 0.665 5.203 4.550 -0.019 0.000 0.341 11 Y C -0.230 175.645 175.900 -0.041 0.000 1.089 11 Y CA -1.319 56.765 58.100 -0.026 0.000 1.049 11 Y CB 0.739 39.186 38.460 -0.021 0.000 1.296 11 Y HN 0.392 nan 8.280 nan 0.000 0.470 12 T N 1.997 116.597 114.554 0.077 0.000 2.769 12 T HA 0.067 4.405 4.350 -0.019 0.000 0.293 12 T C 0.873 175.583 174.700 0.017 0.000 0.931 12 T CA -0.193 61.900 62.100 -0.012 0.000 1.139 12 T CB 0.088 68.978 68.868 0.036 0.000 0.881 12 T HN 0.917 nan 8.240 nan 0.000 0.532 13 c N 2.881 121.386 118.600 -0.158 0.000 2.388 13 c HA 0.292 4.850 4.570 -0.019 0.000 0.277 13 c C 1.696 175.797 174.090 0.018 0.000 1.210 13 c CA 0.642 56.906 56.329 -0.109 0.000 1.743 13 c CB -1.564 40.817 42.510 -0.215 0.000 2.047 13 c HN 1.213 nan 8.230 nan 0.000 0.458 14 G N -1.165 107.628 108.800 -0.013 0.000 2.764 14 G HA2 0.459 4.407 3.960 -0.019 0.000 0.678 14 G HA3 0.459 4.407 3.960 -0.019 0.000 0.678 14 G C -0.566 174.331 174.900 -0.006 0.000 1.341 14 G CA -0.439 44.668 45.100 0.011 0.000 0.836 14 G HN 1.064 nan 8.290 nan 0.000 0.632 15 A N 2.402 125.228 122.820 0.011 0.000 2.573 15 A HA 0.441 4.749 4.320 -0.019 0.000 0.250 15 A C 1.479 179.066 177.584 0.006 0.000 1.049 15 A CA 1.158 53.207 52.037 0.019 0.000 0.767 15 A CB -0.279 18.738 19.000 0.028 0.000 0.965 15 A HN 1.985 nan 8.150 nan 0.000 0.514 16 N N 1.127 119.828 118.700 0.001 0.000 2.725 16 N HA -0.190 4.539 4.740 -0.019 0.000 0.249 16 N C 0.803 176.288 175.510 -0.041 0.000 1.103 16 N CA 1.571 54.612 53.050 -0.015 0.000 0.707 16 N CB -1.803 36.687 38.487 0.004 0.000 1.043 16 N HN 1.100 nan 8.380 nan 0.000 0.553 17 T N -4.095 110.423 114.554 -0.059 0.000 3.129 17 T HA 0.271 4.609 4.350 -0.019 0.000 0.251 17 T C 0.723 175.354 174.700 -0.114 0.000 1.117 17 T CA 0.265 62.333 62.100 -0.054 0.000 1.034 17 T CB 0.418 69.272 68.868 -0.023 0.000 0.968 17 T HN 0.027 nan 8.240 nan 0.000 0.526 18 V N 3.378 123.161 119.914 -0.217 0.000 2.405 18 V HA 0.298 4.406 4.120 -0.019 0.000 0.253 18 V C -1.567 174.213 176.094 -0.523 0.000 0.963 18 V CA -1.658 60.353 62.300 -0.481 0.000 1.003 18 V CB 1.133 32.639 31.823 -0.528 0.000 1.251 18 V HN 0.152 nan 8.190 nan 0.000 0.520 19 P HA -0.199 nan 4.420 nan 0.000 0.220 19 P C 1.046 178.309 177.300 -0.061 0.000 1.144 19 P CA 1.626 64.657 63.100 -0.115 0.000 0.800 19 P CB 0.059 31.760 31.700 0.000 0.000 0.772 20 Y N -1.423 118.899 120.300 0.037 0.000 2.500 20 Y HA 0.378 4.917 4.550 -0.018 0.000 0.270 20 Y C 1.261 177.194 175.900 0.056 0.000 1.134 20 Y CA -1.051 57.077 58.100 0.046 0.000 1.293 20 Y CB -1.375 37.108 38.460 0.038 0.000 1.063 20 Y HN -0.143 nan 8.280 nan 0.000 0.534 21 Q N 2.901 122.575 119.800 -0.210 0.000 2.289 21 Q HA 0.372 4.700 4.340 -0.019 0.000 0.273 21 Q C -0.421 175.658 176.000 0.131 0.000 1.029 21 Q CA -0.313 55.465 55.803 -0.041 0.000 0.896 21 Q CB 1.070 29.666 28.738 -0.236 0.000 1.182 21 Q HN 0.371 nan 8.270 nan 0.000 0.385 22 V N 1.206 121.241 119.914 0.200 0.000 2.960 22 V HA 0.856 4.964 4.120 -0.019 0.000 0.315 22 V C -0.767 175.503 176.094 0.294 0.000 1.087 22 V CA -0.605 61.823 62.300 0.214 0.000 0.982 22 V CB 2.130 34.025 31.823 0.120 0.000 1.039 22 V HN 0.737 nan 8.190 nan 0.000 0.437 23 S N 3.378 119.176 115.700 0.163 0.000 2.478 23 S HA 0.675 5.133 4.470 -0.019 0.000 0.312 23 S C -0.715 173.789 174.600 -0.159 0.000 1.094 23 S CA -0.764 57.472 58.200 0.060 0.000 1.081 23 S CB 0.666 63.712 63.200 -0.257 0.000 1.007 23 S HN 0.819 nan 8.310 nan 0.000 0.475 24 L N 5.269 126.258 121.223 -0.391 0.000 2.265 24 L HA 0.475 4.804 4.340 -0.019 0.000 0.288 24 L C 0.406 176.908 176.870 -0.613 0.000 1.058 24 L CA -0.577 53.919 54.840 -0.574 0.000 0.809 24 L CB 0.750 42.222 42.059 -0.977 0.000 1.179 24 L HN 0.639 nan 8.230 nan 0.000 0.429 25 N N 1.841 120.389 118.700 -0.254 0.000 2.354 25 N HA 0.240 4.968 4.740 -0.019 0.000 0.287 25 N C -0.418 175.033 175.510 -0.098 0.000 1.016 25 N CA -0.250 52.694 53.050 -0.177 0.000 0.871 25 N CB 2.060 40.374 38.487 -0.288 0.000 1.299 25 N HN 0.583 nan 8.380 nan 0.000 0.482 26 S N 1.419 116.960 115.700 -0.264 0.000 2.668 26 S HA 0.422 4.880 4.470 -0.019 0.000 0.244 26 S C 0.906 175.129 174.600 -0.628 0.000 1.140 26 S CA 0.102 58.041 58.200 -0.436 0.000 1.134 26 S CB -0.028 62.809 63.200 -0.605 0.000 0.954 26 S HN 0.889 nan 8.310 nan 0.000 0.490 27 G N 0.640 109.191 108.800 -0.415 0.000 2.201 27 G HA2 -0.124 3.825 3.960 -0.019 0.000 0.212 27 G HA3 -0.124 3.825 3.960 -0.019 0.000 0.212 27 G C -0.227 174.653 174.900 -0.033 0.000 0.994 27 G CA 0.202 45.192 45.100 -0.184 0.000 0.644 27 G HN 1.377 nan 8.290 nan 0.000 0.508 28 Y N -2.053 118.249 120.300 0.003 0.000 2.687 28 Y HA 0.685 5.224 4.550 -0.019 0.000 0.338 28 Y C -0.468 175.481 175.900 0.081 0.000 1.189 28 Y CA -1.473 56.641 58.100 0.024 0.000 1.097 28 Y CB 0.228 38.712 38.460 0.040 0.000 1.342 28 Y HN 0.331 nan 8.280 nan 0.000 0.461 29 H N 2.760 121.893 119.070 0.105 0.000 2.803 29 H HA 0.209 4.753 4.556 -0.019 0.000 0.330 29 H C -0.615 174.853 175.328 0.233 0.000 1.057 29 H CA 0.481 56.526 56.048 -0.006 0.000 1.458 29 H CB 1.013 30.687 29.762 -0.147 0.000 1.470 29 H HN 0.883 nan 8.280 nan 0.000 0.560 30 F N 2.056 121.706 119.950 -0.500 0.000 2.880 30 F HA 0.424 4.938 4.527 -0.020 0.000 0.346 30 F C -0.598 174.999 175.800 -0.339 0.000 1.054 30 F CA -0.695 57.176 58.000 -0.215 0.000 1.151 30 F CB 0.197 39.195 39.000 -0.004 0.000 1.066 30 F HN 0.360 nan 8.300 nan 0.000 0.566 31 c N 0.383 118.254 118.600 -1.214 0.000 3.292 31 c HA 0.732 5.290 4.570 -0.019 0.000 0.338 31 c C 0.555 174.373 174.090 -0.453 0.000 1.323 31 c CA -0.576 55.366 56.329 -0.644 0.000 1.232 31 c CB 1.147 43.335 42.510 -0.537 0.000 1.517 31 c HN 0.704 nan 8.230 nan 0.000 0.470 32 G N -0.177 108.586 108.800 -0.061 0.000 2.552 32 G HA2 0.839 4.788 3.960 -0.019 0.000 0.318 32 G HA3 0.839 4.788 3.960 -0.019 0.000 0.318 32 G C -0.313 174.595 174.900 0.014 0.000 1.240 32 G CA 0.169 45.337 45.100 0.113 0.000 1.002 32 G HN 1.479 nan 8.290 nan 0.000 0.493 33 G N -1.804 107.045 108.800 0.083 0.000 2.559 33 G HA2 0.521 4.469 3.960 -0.019 0.000 0.291 33 G HA3 0.521 4.469 3.960 -0.019 0.000 0.291 33 G C -1.401 173.578 174.900 0.133 0.000 1.424 33 G CA -0.308 44.835 45.100 0.071 0.000 0.786 33 G HN 0.834 nan 8.290 nan 0.000 0.485 34 S N -0.570 115.213 115.700 0.138 0.000 2.532 34 S HA 0.507 4.966 4.470 -0.019 0.000 0.299 34 S C -0.823 173.874 174.600 0.162 0.000 1.105 34 S CA -0.483 57.829 58.200 0.188 0.000 1.018 34 S CB 1.665 64.955 63.200 0.151 0.000 1.021 34 S HN 0.727 nan 8.310 nan 0.000 0.483 35 L N 5.277 126.614 121.223 0.190 0.000 2.315 35 L HA 0.452 4.780 4.340 -0.019 0.000 0.283 35 L C 0.600 177.552 176.870 0.136 0.000 1.089 35 L CA 0.172 55.106 54.840 0.157 0.000 0.833 35 L CB 0.046 42.197 42.059 0.154 0.000 1.170 35 L HN 0.808 nan 8.230 nan 0.000 0.442 36 I N 1.497 122.143 120.570 0.126 0.000 3.968 36 I HA 0.385 4.544 4.170 -0.019 0.000 0.328 36 I C 0.020 176.192 176.117 0.091 0.000 1.290 36 I CA -0.143 61.210 61.300 0.088 0.000 1.163 36 I CB -0.217 37.822 38.000 0.066 0.000 1.024 36 I HN 0.671 nan 8.210 nan 0.000 0.413 37 N N 0.400 119.178 118.700 0.129 0.000 3.355 37 N HA -0.017 4.711 4.740 -0.019 0.000 0.238 37 N C 0.309 175.896 175.510 0.129 0.000 1.466 37 N CA 0.122 53.247 53.050 0.125 0.000 0.882 37 N CB 0.778 39.351 38.487 0.143 0.000 1.406 37 N HN -0.070 nan 8.380 nan 0.000 0.500 38 S N -0.893 114.868 115.700 0.103 0.000 2.465 38 S HA -0.223 4.236 4.470 -0.019 0.000 0.241 38 S C 0.782 175.411 174.600 0.048 0.000 1.000 38 S CA 1.821 60.064 58.200 0.071 0.000 0.964 38 S CB -0.686 62.546 63.200 0.053 0.000 0.763 38 S HN 0.787 nan 8.310 nan 0.000 0.512 39 Q N -2.074 117.769 119.800 0.072 0.000 2.055 39 Q HA 0.392 4.721 4.340 -0.019 0.000 0.226 39 Q C -1.201 174.630 176.000 -0.281 0.000 0.805 39 Q CA -0.768 54.981 55.803 -0.089 0.000 1.072 39 Q CB -0.176 28.486 28.738 -0.127 0.000 1.219 39 Q HN 0.586 nan 8.270 nan 0.000 0.451 40 W N 0.722 122.022 121.300 -0.001 0.000 2.998 40 W HA 0.644 5.301 4.660 -0.005 0.000 0.335 40 W C -1.051 175.472 176.519 0.007 0.000 1.110 40 W CA -0.696 56.644 57.345 -0.008 0.000 1.230 40 W CB 2.154 31.596 29.460 -0.030 0.000 1.405 40 W HN -0.165 nan 8.180 nan 0.000 0.493 41 V N 3.577 123.641 119.914 0.249 0.000 2.680 41 V HA 0.585 4.693 4.120 -0.019 0.000 0.309 41 V C -0.906 175.297 176.094 0.181 0.000 1.052 41 V CA -1.183 61.217 62.300 0.167 0.000 0.908 41 V CB 1.929 33.805 31.823 0.089 0.000 1.001 41 V HN 0.314 nan 8.190 nan 0.000 0.431 42 V N 3.911 123.910 119.914 0.142 0.000 2.459 42 V HA 0.876 4.984 4.120 -0.019 0.000 0.295 42 V C -0.124 176.025 176.094 0.091 0.000 1.029 42 V CA 0.510 62.887 62.300 0.129 0.000 0.874 42 V CB 1.795 33.691 31.823 0.121 0.000 0.985 42 V HN 1.032 nan 8.190 nan 0.000 0.438 43 S N 4.436 120.176 115.700 0.067 0.000 2.998 43 S HA 0.892 5.351 4.470 -0.019 0.000 0.321 43 S C -0.495 174.088 174.600 -0.029 0.000 1.171 43 S CA -0.033 58.174 58.200 0.012 0.000 0.882 43 S CB 1.639 64.824 63.200 -0.024 0.000 1.301 43 S HN 1.548 nan 8.310 nan 0.000 0.629 44 A N 0.584 123.342 122.820 -0.103 0.000 2.301 44 A HA 0.749 5.058 4.320 -0.019 0.000 0.312 44 A C 1.105 178.537 177.584 -0.253 0.000 1.182 44 A CA 0.142 52.081 52.037 -0.164 0.000 0.826 44 A CB 0.532 19.396 19.000 -0.227 0.000 1.134 44 A HN 1.279 nan 8.150 nan 0.000 0.501 45 A N 1.342 123.953 122.820 -0.348 0.000 1.940 45 A HA -0.180 4.129 4.320 -0.019 0.000 0.219 45 A C 1.758 179.051 177.584 -0.486 0.000 1.176 45 A CA 1.833 53.524 52.037 -0.577 0.000 0.631 45 A CB -1.007 17.235 19.000 -1.263 0.000 0.814 45 A HN 1.106 nan 8.150 nan 0.000 0.446 46 H N -1.835 117.027 119.070 -0.346 0.000 2.561 46 H HA 0.045 4.589 4.556 -0.019 0.000 0.278 46 H C 0.601 175.946 175.328 0.028 0.000 1.014 46 H CA 0.761 56.787 56.048 -0.037 0.000 1.211 46 H CB -0.790 29.031 29.762 0.099 0.000 1.365 46 H HN 0.416 nan 8.280 nan 0.000 0.594 50 S N -0.356 115.286 115.700 -0.097 0.000 2.669 50 S HA 0.648 5.107 4.470 -0.019 0.000 0.270 50 S C 0.861 175.403 174.600 -0.096 0.000 1.225 50 S CA -0.019 58.139 58.200 -0.071 0.000 0.991 50 S CB 0.894 64.063 63.200 -0.052 0.000 0.987 50 S HN 1.851 nan 8.310 nan 0.000 0.552 51 G N 0.359 109.117 108.800 -0.071 0.000 2.298 51 G HA2 -0.195 3.753 3.960 -0.019 0.000 0.287 51 G HA3 -0.195 3.753 3.960 -0.019 0.000 0.287 51 G C -0.242 174.610 174.900 -0.080 0.000 1.075 51 G CA 0.021 45.074 45.100 -0.079 0.000 0.960 51 G HN 0.775 nan 8.290 nan 0.000 0.502 52 I N 0.011 120.556 120.570 -0.042 0.000 2.365 52 I HA 0.345 4.504 4.170 -0.019 0.000 0.291 52 I C 0.568 176.666 176.117 -0.033 0.000 1.004 52 I CA -0.318 60.985 61.300 0.005 0.000 1.311 52 I CB 1.664 39.702 38.000 0.062 0.000 1.401 52 I HN 0.292 nan 8.210 nan 0.000 0.491 53 Q N 6.039 125.806 119.800 -0.056 0.000 2.333 53 Q HA 0.438 4.767 4.340 -0.019 0.000 0.268 53 Q C -1.528 174.407 176.000 -0.109 0.000 1.007 53 Q CA -0.691 55.056 55.803 -0.092 0.000 0.810 53 Q CB 2.184 30.835 28.738 -0.144 0.000 1.264 53 Q HN 0.502 nan 8.270 nan 0.000 0.452 54 V N 4.818 124.690 119.914 -0.069 0.000 2.498 54 V HA 0.377 4.485 4.120 -0.019 0.000 0.279 54 V C 0.013 176.096 176.094 -0.017 0.000 1.048 54 V CA -0.210 62.059 62.300 -0.053 0.000 0.967 54 V CB 1.122 32.931 31.823 -0.022 0.000 0.988 54 V HN 0.712 nan 8.190 nan 0.000 0.473 55 R N 5.569 126.052 120.500 -0.028 0.000 2.337 55 R HA 0.605 4.934 4.340 -0.019 0.000 0.319 55 R C -1.116 175.263 176.300 0.131 0.000 0.954 55 R CA -0.510 55.637 56.100 0.077 0.000 0.840 55 R CB 1.300 31.528 30.300 -0.120 0.000 1.164 55 R HN 0.587 nan 8.270 nan 0.000 0.472 56 L N 0.416 121.742 121.223 0.172 0.000 2.358 56 L HA 0.539 4.867 4.340 -0.019 0.000 0.268 56 L C 1.247 178.192 176.870 0.125 0.000 1.032 56 L CA -0.640 54.280 54.840 0.133 0.000 0.805 56 L CB 1.442 43.559 42.059 0.097 0.000 1.253 56 L HN 0.890 nan 8.230 nan 0.000 0.452 57 G N 0.280 109.143 108.800 0.104 0.000 2.198 57 G HA2 -0.198 3.750 3.960 -0.019 0.000 0.260 57 G HA3 -0.198 3.750 3.960 -0.019 0.000 0.260 57 G C 0.076 175.041 174.900 0.108 0.000 1.025 57 G CA -0.173 44.974 45.100 0.078 0.000 0.769 57 G HN 0.576 nan 8.290 nan 0.000 0.507 58 E N -0.500 119.807 120.200 0.179 0.000 2.266 58 E HA 0.460 4.799 4.350 -0.019 0.000 0.277 58 E C 0.666 177.471 176.600 0.343 0.000 1.018 58 E CA -0.131 56.397 56.400 0.212 0.000 0.840 58 E CB 1.846 31.616 29.700 0.117 0.000 1.082 58 E HN 0.320 nan 8.360 nan 0.000 0.395 59 D N 0.919 121.485 120.400 0.276 0.000 3.054 59 D HA -0.059 4.569 4.640 -0.019 0.000 0.209 59 D C -0.158 176.355 176.300 0.355 0.000 1.527 59 D CA -0.130 54.056 54.000 0.309 0.000 1.427 59 D CB 0.237 41.125 40.800 0.147 0.000 1.059 59 D HN 0.243 nan 8.370 nan 0.000 0.243 60 N N 1.218 120.022 118.700 0.173 0.000 2.401 60 N HA 0.082 4.811 4.740 -0.019 0.000 0.255 60 N C 1.141 176.648 175.510 -0.004 0.000 1.110 60 N CA -0.071 53.045 53.050 0.110 0.000 0.949 60 N CB 0.649 39.176 38.487 0.068 0.000 1.110 60 N HN 0.443 nan 8.380 nan 0.000 0.490 61 I N 0.593 121.059 120.570 -0.172 0.000 3.334 61 I HA 0.008 4.166 4.170 -0.019 0.000 0.282 61 I C 0.383 176.410 176.117 -0.149 0.000 1.313 61 I CA 0.738 61.850 61.300 -0.313 0.000 1.396 61 I CB -0.248 37.338 38.000 -0.690 0.000 1.054 61 I HN 0.347 nan 8.210 nan 0.000 0.495 62 N N 0.007 118.666 118.700 -0.070 0.000 2.184 62 N HA 0.282 5.010 4.740 -0.019 0.000 0.206 62 N C -0.806 174.708 175.510 0.006 0.000 1.151 62 N CA -0.142 52.892 53.050 -0.027 0.000 0.878 62 N CB 1.383 39.860 38.487 -0.016 0.000 1.014 62 N HN 0.091 nan 8.380 nan 0.000 0.512 63 V N 1.391 121.314 119.914 0.016 0.000 2.668 63 V HA 0.243 4.351 4.120 -0.019 0.000 0.304 63 V C -0.142 175.974 176.094 0.037 0.000 1.071 63 V CA -0.929 61.388 62.300 0.027 0.000 0.894 63 V CB 2.185 34.022 31.823 0.023 0.000 1.008 63 V HN -0.253 nan 8.190 nan 0.000 0.425 64 V N 4.404 124.339 119.914 0.035 0.000 2.446 64 V HA 0.134 4.243 4.120 -0.019 0.000 0.276 64 V C 1.050 177.144 176.094 -0.001 0.000 1.030 64 V CA 0.486 62.795 62.300 0.015 0.000 1.033 64 V CB 0.546 32.365 31.823 -0.007 0.000 0.993 64 V HN 1.038 nan 8.190 nan 0.000 0.477 65 E N 3.364 123.563 120.200 -0.003 0.000 2.473 65 E HA 0.293 4.632 4.350 -0.019 0.000 0.204 65 E C 1.562 178.153 176.600 -0.015 0.000 0.994 65 E CA 0.630 57.029 56.400 -0.001 0.000 0.945 65 E CB 0.858 30.569 29.700 0.017 0.000 0.990 65 E HN 1.019 nan 8.360 nan 0.000 0.493 66 G N 1.309 110.086 108.800 -0.038 0.000 2.260 66 G HA2 -0.159 3.789 3.960 -0.019 0.000 0.179 66 G HA3 -0.159 3.789 3.960 -0.019 0.000 0.179 66 G C 0.555 175.424 174.900 -0.051 0.000 1.002 66 G CA -0.209 44.864 45.100 -0.046 0.000 0.677 66 G HN 0.114 nan 8.290 nan 0.000 0.486 67 N N 0.674 119.348 118.700 -0.044 0.000 2.170 67 N HA 0.192 4.920 4.740 -0.019 0.000 0.222 67 N C -0.097 175.382 175.510 -0.050 0.000 1.218 67 N CA 0.097 53.125 53.050 -0.036 0.000 0.889 67 N CB 0.908 39.391 38.487 -0.007 0.000 1.083 67 N HN 0.496 nan 8.380 nan 0.000 0.520 68 E N 1.085 121.221 120.200 -0.107 0.000 2.390 68 E HA 0.195 4.533 4.350 -0.019 0.000 0.261 68 E C -0.156 176.302 176.600 -0.237 0.000 1.076 68 E CA 0.395 56.700 56.400 -0.159 0.000 0.905 68 E CB 0.878 30.377 29.700 -0.335 0.000 0.984 68 E HN 0.030 nan 8.360 nan 0.000 0.427 69 Q N 1.706 121.439 119.800 -0.111 0.000 2.294 69 Q HA 0.315 4.644 4.340 -0.019 0.000 0.264 69 Q C -1.328 174.779 176.000 0.179 0.000 0.992 69 Q CA -0.544 55.224 55.803 -0.059 0.000 0.747 69 Q CB 1.038 29.779 28.738 0.004 0.000 1.262 69 Q HN 0.370 nan 8.270 nan 0.000 0.452 70 F N 3.587 123.521 119.950 -0.027 0.000 2.385 70 F HA 0.525 5.039 4.527 -0.020 0.000 0.360 70 F C 0.089 175.867 175.800 -0.036 0.000 1.122 70 F CA -1.182 56.797 58.000 -0.035 0.000 1.090 70 F CB 0.556 39.533 39.000 -0.037 0.000 1.150 70 F HN 0.336 nan 8.300 nan 0.000 0.472 71 I N 2.216 122.871 120.570 0.140 0.000 2.478 71 I HA 0.233 4.391 4.170 -0.019 0.000 0.287 71 I C -0.031 176.086 176.117 -0.000 0.000 1.042 71 I CA -0.476 60.852 61.300 0.048 0.000 1.067 71 I CB 1.974 39.985 38.000 0.018 0.000 1.233 71 I HN 0.322 nan 8.210 nan 0.000 0.431 72 S N 3.781 119.472 115.700 -0.016 0.000 2.585 72 S HA 0.487 4.946 4.470 -0.019 0.000 0.273 72 S C 0.358 174.921 174.600 -0.062 0.000 1.339 72 S CA -0.623 57.553 58.200 -0.040 0.000 1.028 72 S CB 1.204 64.381 63.200 -0.037 0.000 0.906 72 S HN 0.683 nan 8.310 nan 0.000 0.528 73 A N 1.738 124.517 122.820 -0.068 0.000 2.388 73 A HA 0.432 4.740 4.320 -0.019 0.000 0.257 73 A C 1.194 178.719 177.584 -0.098 0.000 1.095 73 A CA -0.282 51.698 52.037 -0.095 0.000 0.791 73 A CB 0.199 19.155 19.000 -0.073 0.000 1.029 73 A HN 0.889 nan 8.150 nan 0.000 0.489 74 S N 0.826 116.442 115.700 -0.139 0.000 2.483 74 S HA 0.195 4.653 4.470 -0.019 0.000 0.221 74 S C 0.438 174.979 174.600 -0.098 0.000 1.030 74 S CA 0.550 58.680 58.200 -0.116 0.000 0.925 74 S CB -0.245 62.870 63.200 -0.143 0.000 0.795 74 S HN 0.885 nan 8.310 nan 0.000 0.511 75 K N -0.110 120.217 120.400 -0.121 0.000 2.587 75 K HA 0.608 4.916 4.320 -0.019 0.000 0.276 75 K C -1.777 174.804 176.600 -0.032 0.000 0.956 75 K CA -0.690 55.562 56.287 -0.059 0.000 0.857 75 K CB 1.389 33.871 32.500 -0.030 0.000 1.431 75 K HN -0.056 nan 8.250 nan 0.000 0.420 76 S N 1.368 117.086 115.700 0.029 0.000 2.500 76 S HA 0.586 5.044 4.470 -0.019 0.000 0.301 76 S C -0.633 174.040 174.600 0.123 0.000 1.092 76 S CA -0.819 57.424 58.200 0.073 0.000 1.030 76 S CB 0.731 63.962 63.200 0.051 0.000 1.031 76 S HN 0.496 nan 8.310 nan 0.000 0.483 77 I N 2.741 123.423 120.570 0.187 0.000 2.466 77 I HA 0.285 4.444 4.170 -0.019 0.000 0.279 77 I C -0.671 175.615 176.117 0.282 0.000 1.033 77 I CA -0.680 60.758 61.300 0.229 0.000 1.123 77 I CB 1.454 39.608 38.000 0.258 0.000 1.237 77 I HN 0.265 nan 8.210 nan 0.000 0.460 78 V N 5.150 125.181 119.914 0.195 0.000 2.686 78 V HA 0.068 4.176 4.120 -0.019 0.000 0.295 78 V C 0.782 176.977 176.094 0.168 0.000 1.055 78 V CA -0.328 62.054 62.300 0.136 0.000 1.050 78 V CB 0.890 32.755 31.823 0.069 0.000 0.984 78 V HN 0.599 nan 8.190 nan 0.000 0.482 79 H N 8.013 127.033 119.070 -0.084 0.000 3.064 79 H HA -0.006 4.539 4.556 -0.018 0.000 0.329 79 H C -1.338 173.915 175.328 -0.125 0.000 1.020 79 H CA -0.722 55.089 56.048 -0.396 0.000 1.402 79 H CB 1.471 30.830 29.762 -0.670 0.000 1.379 79 H HN 0.435 nan 8.280 nan 0.000 0.594 80 P HA -0.111 nan 4.420 nan 0.000 0.217 80 P C 0.585 177.899 177.300 0.023 0.000 1.148 80 P CA 1.066 64.077 63.100 -0.148 0.000 0.828 80 P CB 0.361 31.935 31.700 -0.209 0.000 0.783 81 S N -1.688 114.137 115.700 0.209 0.000 2.574 81 S HA 0.100 4.558 4.470 -0.019 0.000 0.242 81 S C 0.152 174.869 174.600 0.195 0.000 0.982 81 S CA -0.619 57.708 58.200 0.211 0.000 0.977 81 S CB -0.892 62.436 63.200 0.214 0.000 0.814 81 S HN 0.104 nan 8.310 nan 0.000 0.464 82 Y N 3.852 124.202 120.300 0.084 0.000 2.632 82 Y HA 0.257 4.795 4.550 -0.020 0.000 0.329 82 Y C 0.061 175.958 175.900 -0.005 0.000 1.174 82 Y CA -0.605 57.500 58.100 0.010 0.000 1.469 82 Y CB 0.123 38.590 38.460 0.012 0.000 1.242 82 Y HN 0.076 nan 8.280 nan 0.000 0.540 83 N N 3.843 122.210 118.700 -0.556 0.000 2.511 83 N HA 0.068 4.796 4.740 -0.019 0.000 0.249 83 N C 0.355 175.348 175.510 -0.861 0.000 0.971 83 N CA 0.289 52.994 53.050 -0.575 0.000 0.938 83 N CB 1.195 39.519 38.487 -0.272 0.000 1.131 83 N HN 0.764 nan 8.380 nan 0.000 0.505 84 S N 2.980 118.101 115.700 -0.964 0.000 2.474 84 S HA -0.054 4.404 4.470 -0.019 0.000 0.235 84 S C 1.158 175.565 174.600 -0.322 0.000 0.997 84 S CA 0.577 58.411 58.200 -0.610 0.000 0.949 84 S CB 0.033 63.059 63.200 -0.289 0.000 0.766 84 S HN 0.491 nan 8.310 nan 0.000 0.517 85 N N 1.794 120.315 118.700 -0.298 0.000 2.300 85 N HA -0.013 4.715 4.740 -0.019 0.000 0.179 85 N C 1.791 177.138 175.510 -0.272 0.000 1.016 85 N CA 1.864 54.774 53.050 -0.234 0.000 0.876 85 N CB -0.399 37.979 38.487 -0.182 0.000 0.979 85 N HN 0.837 nan 8.380 nan 0.000 0.432 86 T N -2.305 112.079 114.554 -0.284 0.000 3.001 86 T HA 0.299 4.637 4.350 -0.019 0.000 0.251 86 T C 0.968 175.460 174.700 -0.347 0.000 1.040 86 T CA -0.148 61.775 62.100 -0.296 0.000 0.985 86 T CB 0.325 69.079 68.868 -0.190 0.000 1.011 86 T HN 0.116 nan 8.240 nan 0.000 0.509 87 L N 0.114 121.165 121.223 -0.287 0.000 4.496 87 L HA -0.166 4.163 4.340 -0.019 0.000 0.419 87 L C 0.084 176.969 176.870 0.026 0.000 1.139 87 L CA 0.185 54.947 54.840 -0.129 0.000 0.975 87 L CB -2.317 39.535 42.059 -0.345 0.000 2.099 87 L HN 0.388 nan 8.230 nan 0.000 0.818 88 N N 1.700 120.383 118.700 -0.030 0.000 2.497 88 N HA 0.190 4.918 4.740 -0.019 0.000 0.268 88 N C 0.584 176.144 175.510 0.083 0.000 1.171 88 N CA 1.016 54.088 53.050 0.037 0.000 0.948 88 N CB 0.217 38.700 38.487 -0.006 0.000 1.069 88 N HN 0.290 nan 8.380 nan 0.000 0.460 89 N N 0.453 119.199 118.700 0.076 0.000 2.783 89 N HA -0.208 4.520 4.740 -0.019 0.000 0.247 89 N C -1.571 173.900 175.510 -0.065 0.000 1.089 89 N CA 0.401 53.394 53.050 -0.096 0.000 0.690 89 N CB -0.995 37.365 38.487 -0.213 0.000 0.991 89 N HN 0.590 nan 8.380 nan 0.000 0.552 90 D N 1.357 121.775 120.400 0.030 0.000 2.498 90 D HA 0.376 5.004 4.640 -0.019 0.000 0.229 90 D C -0.378 175.815 176.300 -0.178 0.000 1.188 90 D CA 0.295 54.298 54.000 0.005 0.000 1.028 90 D CB 0.005 40.918 40.800 0.189 0.000 1.087 90 D HN 0.471 nan 8.370 nan 0.000 0.510 91 I N 2.562 122.943 120.570 -0.315 0.000 2.775 91 I HA 0.394 4.552 4.170 -0.019 0.000 0.295 91 I C -1.652 174.391 176.117 -0.124 0.000 1.287 91 I CA -0.855 60.293 61.300 -0.253 0.000 1.029 91 I CB 1.500 39.220 38.000 -0.468 0.000 1.282 91 I HN 0.246 nan 8.210 nan 0.000 0.426 92 M N 6.639 126.263 119.600 0.040 0.000 2.520 92 M HA 0.582 5.050 4.480 -0.019 0.000 0.280 92 M C -2.345 174.097 176.300 0.237 0.000 1.232 92 M CA -0.773 54.634 55.300 0.178 0.000 0.892 92 M CB 2.333 34.958 32.600 0.041 0.000 1.728 92 M HN 0.419 nan 8.290 nan 0.000 0.475 93 L N 2.901 124.304 121.223 0.299 0.000 2.325 93 L HA 0.717 5.045 4.340 -0.019 0.000 0.278 93 L C -1.043 176.005 176.870 0.296 0.000 1.023 93 L CA -0.792 54.219 54.840 0.286 0.000 0.811 93 L CB 2.109 44.289 42.059 0.202 0.000 1.249 93 L HN 0.698 nan 8.230 nan 0.000 0.431 94 I N 2.774 123.504 120.570 0.266 0.000 2.447 94 I HA 0.318 4.476 4.170 -0.019 0.000 0.287 94 I C -0.416 175.597 176.117 -0.174 0.000 1.023 94 I CA -0.576 60.761 61.300 0.062 0.000 1.083 94 I CB 2.040 40.055 38.000 0.025 0.000 1.245 94 I HN 0.508 nan 8.210 nan 0.000 0.434 95 K N 6.977 127.035 120.400 -0.571 0.000 2.156 95 K HA 0.587 4.895 4.320 -0.019 0.000 0.271 95 K C -0.915 175.362 176.600 -0.539 0.000 0.995 95 K CA -0.571 55.052 56.287 -1.106 0.000 0.890 95 K CB 1.109 32.675 32.500 -1.556 0.000 1.073 95 K HN 0.549 nan 8.250 nan 0.000 0.454 96 L N 4.723 125.674 121.223 -0.453 0.000 2.371 96 L HA 0.191 4.520 4.340 -0.019 0.000 0.272 96 L C 1.392 178.134 176.870 -0.214 0.000 1.124 96 L CA -0.335 54.359 54.840 -0.242 0.000 0.816 96 L CB 0.971 42.934 42.059 -0.160 0.000 1.129 96 L HN 0.731 nan 8.230 nan 0.000 0.448 97 K N 0.819 121.136 120.400 -0.138 0.000 2.147 97 K HA -0.083 4.225 4.320 -0.019 0.000 0.205 97 K C 0.488 177.036 176.600 -0.086 0.000 1.049 97 K CA 1.129 57.353 56.287 -0.105 0.000 0.936 97 K CB 0.074 32.532 32.500 -0.070 0.000 0.722 97 K HN 0.771 nan 8.250 nan 0.000 0.446 98 S N -0.876 114.780 115.700 -0.074 0.000 2.549 98 S HA 0.635 5.094 4.470 -0.019 0.000 0.280 98 S C -0.703 173.867 174.600 -0.050 0.000 1.109 98 S CA -1.206 56.963 58.200 -0.052 0.000 0.905 98 S CB 2.107 65.288 63.200 -0.031 0.000 1.081 98 S HN 0.135 nan 8.310 nan 0.000 0.477 99 A N 1.530 124.329 122.820 -0.035 0.000 2.477 99 A HA 0.651 4.959 4.320 -0.019 0.000 0.246 99 A C 0.775 178.354 177.584 -0.007 0.000 1.078 99 A CA -0.011 52.015 52.037 -0.020 0.000 0.770 99 A CB -0.584 18.415 19.000 -0.002 0.000 1.011 99 A HN 1.648 nan 8.150 nan 0.000 0.494 100 A N 2.119 124.941 122.820 0.003 0.000 2.351 100 A HA 0.520 4.829 4.320 -0.019 0.000 0.257 100 A C 0.768 178.361 177.584 0.016 0.000 1.087 100 A CA 0.236 52.280 52.037 0.013 0.000 0.798 100 A CB 0.200 19.216 19.000 0.027 0.000 1.033 100 A HN 1.326 nan 8.150 nan 0.000 0.488 101 S N 1.551 117.258 115.700 0.012 0.000 2.416 101 S HA 0.446 4.904 4.470 -0.019 0.000 0.287 101 S C -0.315 174.296 174.600 0.018 0.000 1.139 101 S CA -0.498 57.709 58.200 0.011 0.000 1.058 101 S CB -0.842 62.359 63.200 0.001 0.000 0.967 101 S HN 0.470 nan 8.310 nan 0.000 0.495 102 L N 6.193 127.431 121.223 0.024 0.000 2.276 102 L HA 0.482 4.811 4.340 -0.019 0.000 0.286 102 L C 0.670 177.556 176.870 0.026 0.000 1.061 102 L CA -0.348 54.511 54.840 0.032 0.000 0.807 102 L CB 0.753 42.836 42.059 0.040 0.000 1.177 102 L HN 0.750 nan 8.230 nan 0.000 0.429 103 N N 0.474 119.191 118.700 0.027 0.000 3.614 103 N HA 0.207 4.935 4.740 -0.019 0.000 0.341 103 N C 0.327 175.854 175.510 0.028 0.000 1.567 103 N CA -0.684 52.379 53.050 0.022 0.000 0.641 103 N CB 1.065 39.560 38.487 0.015 0.000 2.734 103 N HN 0.402 nan 8.380 nan 0.000 0.604 104 S N -0.292 115.421 115.700 0.023 0.000 2.486 104 S HA 0.185 4.643 4.470 -0.019 0.000 0.220 104 S C 1.378 175.992 174.600 0.023 0.000 1.011 104 S CA 0.648 58.864 58.200 0.025 0.000 0.921 104 S CB 0.040 63.252 63.200 0.020 0.000 0.785 104 S HN 0.267 nan 8.310 nan 0.000 0.517 105 R N -0.053 120.458 120.500 0.018 0.000 2.254 105 R HA 0.254 4.582 4.340 -0.019 0.000 0.195 105 R C -0.525 175.786 176.300 0.018 0.000 0.957 105 R CA 0.340 56.448 56.100 0.013 0.000 1.024 105 R CB 0.647 30.953 30.300 0.010 0.000 0.952 105 R HN 0.160 nan 8.270 nan 0.000 0.484 106 V N 0.913 120.844 119.914 0.029 0.000 2.447 106 V HA 0.645 4.754 4.120 -0.019 0.000 0.292 106 V C -0.850 175.278 176.094 0.056 0.000 1.021 106 V CA -0.709 61.617 62.300 0.042 0.000 0.850 106 V CB 1.444 33.290 31.823 0.038 0.000 1.005 106 V HN 0.189 nan 8.190 nan 0.000 0.426 107 A N 3.496 126.366 122.820 0.082 0.000 2.606 107 A HA 0.923 5.231 4.320 -0.019 0.000 0.293 107 A C -0.165 177.507 177.584 0.146 0.000 1.082 107 A CA -0.298 51.799 52.037 0.099 0.000 0.685 107 A CB 1.988 21.045 19.000 0.095 0.000 1.284 107 A HN 0.977 nan 8.150 nan 0.000 0.408 108 S N 0.038 115.809 115.700 0.119 0.000 2.632 108 S HA 0.675 5.133 4.470 -0.019 0.000 0.267 108 S C -0.165 174.493 174.600 0.097 0.000 1.276 108 S CA -0.266 58.005 58.200 0.118 0.000 0.998 108 S CB 0.938 64.188 63.200 0.082 0.000 0.953 108 S HN 1.410 nan 8.310 nan 0.000 0.547 109 I N 1.019 121.606 120.570 0.029 0.000 2.441 109 I HA 0.462 4.620 4.170 -0.019 0.000 0.295 109 I C -0.176 175.892 176.117 -0.082 0.000 0.994 109 I CA -0.237 60.990 61.300 -0.122 0.000 1.144 109 I CB 1.859 39.582 38.000 -0.462 0.000 1.314 109 I HN 0.789 nan 8.210 nan 0.000 0.445 110 S N 6.630 122.283 115.700 -0.079 0.000 2.576 110 S HA 0.461 4.919 4.470 -0.019 0.000 0.276 110 S C -0.075 174.494 174.600 -0.051 0.000 1.339 110 S CA -0.505 57.666 58.200 -0.047 0.000 1.039 110 S CB 0.367 63.545 63.200 -0.037 0.000 0.902 110 S HN 0.484 nan 8.310 nan 0.000 0.516 111 L N 3.035 124.243 121.223 -0.025 0.000 2.418 111 L HA 0.378 4.706 4.340 -0.019 0.000 0.265 111 L C -2.169 174.695 176.870 -0.009 0.000 1.143 111 L CA -2.156 52.679 54.840 -0.008 0.000 0.809 111 L CB 0.209 42.272 42.059 0.007 0.000 1.124 111 L HN 0.359 nan 8.230 nan 0.000 0.456 112 P HA 0.082 nan 4.420 nan 0.000 0.275 112 P C 0.275 177.574 177.300 -0.002 0.000 1.228 112 P CA -0.318 62.778 63.100 -0.006 0.000 0.786 112 P CB 0.770 32.469 31.700 -0.001 0.000 0.927 113 T N -2.586 111.961 114.554 -0.010 0.000 3.014 113 T HA 0.199 4.537 4.350 -0.019 0.000 0.250 113 T C 0.500 175.193 174.700 -0.011 0.000 1.060 113 T CA 0.218 62.313 62.100 -0.009 0.000 1.040 113 T CB -0.249 68.612 68.868 -0.011 0.000 0.971 113 T HN 0.500 nan 8.240 nan 0.000 0.497 114 S N -0.516 115.174 115.700 -0.017 0.000 2.550 114 S HA 0.580 5.039 4.470 -0.019 0.000 0.270 114 S C -0.468 174.113 174.600 -0.032 0.000 1.145 114 S CA -1.051 57.136 58.200 -0.022 0.000 0.852 114 S CB 0.856 64.041 63.200 -0.026 0.000 1.119 114 S HN 0.335 nan 8.310 nan 0.000 0.465 115 c N 2.188 120.765 118.600 -0.038 0.000 2.689 115 c HA 0.742 5.300 4.570 -0.019 0.000 0.409 115 c C 1.448 175.483 174.090 -0.090 0.000 1.293 115 c CA 0.059 56.353 56.329 -0.058 0.000 2.136 115 c CB -0.385 42.094 42.510 -0.051 0.000 2.719 115 c HN 1.067 nan 8.230 nan 0.000 0.644 116 A N 2.808 125.539 122.820 -0.148 0.000 2.322 116 A HA 0.607 4.915 4.320 -0.019 0.000 0.269 116 A C 0.217 177.686 177.584 -0.191 0.000 1.094 116 A CA -0.058 51.869 52.037 -0.182 0.000 0.807 116 A CB 0.331 19.172 19.000 -0.264 0.000 1.047 116 A HN 0.875 nan 8.150 nan 0.000 0.487 117 S N -0.207 115.403 115.700 -0.149 0.000 2.638 117 S HA 0.657 5.115 4.470 -0.019 0.000 0.298 117 S C 0.407 174.935 174.600 -0.120 0.000 1.111 117 S CA -0.065 58.065 58.200 -0.117 0.000 1.027 117 S CB 1.568 64.724 63.200 -0.073 0.000 1.064 117 S HN 1.304 nan 8.310 nan 0.000 0.525 118 A N 0.495 123.266 122.820 -0.083 0.000 2.531 118 A HA 0.503 4.811 4.320 -0.019 0.000 0.236 118 A C 1.463 179.020 177.584 -0.044 0.000 1.062 118 A CA 0.524 52.528 52.037 -0.055 0.000 0.760 118 A CB -1.059 17.929 19.000 -0.020 0.000 0.995 118 A HN 1.778 nan 8.150 nan 0.000 0.501 119 G N 1.477 110.256 108.800 -0.035 0.000 2.258 119 G HA2 -0.208 3.740 3.960 -0.019 0.000 0.233 119 G HA3 -0.208 3.740 3.960 -0.019 0.000 0.233 119 G C 0.545 175.424 174.900 -0.036 0.000 1.006 119 G CA 0.403 45.487 45.100 -0.027 0.000 0.620 119 G HN 1.203 nan 8.290 nan 0.000 0.511 120 T N 1.726 116.245 114.554 -0.058 0.000 2.901 120 T HA 0.437 4.775 4.350 -0.019 0.000 0.301 120 T C 0.355 175.023 174.700 -0.054 0.000 1.012 120 T CA 0.525 62.589 62.100 -0.061 0.000 1.135 120 T CB 1.532 70.347 68.868 -0.089 0.000 0.936 120 T HN 0.546 nan 8.240 nan 0.000 0.539 121 Q N 1.603 121.381 119.800 -0.037 0.000 2.261 121 Q HA 0.446 4.774 4.340 -0.019 0.000 0.252 121 Q C -1.198 174.785 176.000 -0.028 0.000 0.915 121 Q CA -0.559 55.230 55.803 -0.023 0.000 0.915 121 Q CB 0.461 29.194 28.738 -0.009 0.000 1.204 121 Q HN 0.769 nan 8.270 nan 0.000 0.421 122 c N 2.791 121.377 118.600 -0.023 0.000 3.080 122 c HA 0.587 5.146 4.570 -0.019 0.000 0.307 122 c C -1.097 172.993 174.090 -0.000 0.000 1.311 122 c CA -1.017 55.298 56.329 -0.024 0.000 1.533 122 c CB 1.269 43.746 42.510 -0.055 0.000 1.970 122 c HN 0.882 nan 8.230 nan 0.000 0.467 123 L N 2.271 123.503 121.223 0.016 0.000 2.287 123 L HA 0.713 5.042 4.340 -0.019 0.000 0.287 123 L C -0.788 176.090 176.870 0.013 0.000 1.022 123 L CA 0.009 54.870 54.840 0.035 0.000 0.814 123 L CB 0.252 42.357 42.059 0.077 0.000 1.217 123 L HN 0.574 nan 8.230 nan 0.000 0.420 124 I N 4.355 124.913 120.570 -0.021 0.000 2.441 124 I HA 0.636 4.795 4.170 -0.019 0.000 0.295 124 I C -0.247 175.830 176.117 -0.067 0.000 0.994 124 I CA -0.323 60.961 61.300 -0.027 0.000 1.144 124 I CB 1.937 39.919 38.000 -0.030 0.000 1.314 124 I HN 0.752 nan 8.210 nan 0.000 0.445 125 S N 3.270 118.928 115.700 -0.069 0.000 2.579 125 S HA 1.003 5.462 4.470 -0.019 0.000 0.272 125 S C -0.570 173.912 174.600 -0.196 0.000 1.141 125 S CA -0.700 57.388 58.200 -0.188 0.000 0.843 125 S CB 2.455 65.501 63.200 -0.256 0.000 1.122 125 S HN 1.131 nan 8.310 nan 0.000 0.468 126 G N -0.348 108.244 108.800 -0.348 0.000 2.316 126 G HA2 0.382 4.331 3.960 -0.019 0.000 0.296 126 G HA3 0.382 4.331 3.960 -0.019 0.000 0.296 126 G C -1.449 173.207 174.900 -0.407 0.000 1.399 126 G CA -0.799 44.114 45.100 -0.311 0.000 0.833 126 G HN 0.642 nan 8.290 nan 0.000 0.565 127 W N 1.336 122.566 121.300 -0.118 0.000 3.194 127 W HA 0.398 5.045 4.660 -0.021 0.000 0.408 127 W C 1.073 177.515 176.519 -0.128 0.000 1.072 127 W CA -0.113 57.099 57.345 -0.221 0.000 1.953 127 W CB 0.766 29.905 29.460 -0.536 0.000 1.091 127 W HN 0.807 nan 8.180 nan 0.000 0.699 128 G N 1.153 110.030 108.800 0.129 0.000 2.653 128 G HA2 -0.075 3.873 3.960 -0.019 0.000 0.265 128 G HA3 -0.075 3.873 3.960 -0.019 0.000 0.265 128 G C 0.117 175.072 174.900 0.092 0.000 1.237 128 G CA -0.410 44.774 45.100 0.141 0.000 0.946 128 G HN -0.053 nan 8.290 nan 0.000 0.522 129 N N -0.801 117.954 118.700 0.092 0.000 2.353 129 N HA -0.011 4.718 4.740 -0.019 0.000 0.248 129 N C 1.437 176.976 175.510 0.049 0.000 1.240 129 N CA 0.828 53.919 53.050 0.068 0.000 0.862 129 N CB 0.914 39.441 38.487 0.067 0.000 1.086 129 N HN 0.489 nan 8.380 nan 0.000 0.453 130 T N -0.869 113.709 114.554 0.040 0.000 3.054 130 T HA 0.279 4.617 4.350 -0.019 0.000 0.255 130 T C 0.221 174.939 174.700 0.030 0.000 1.035 130 T CA 0.018 62.135 62.100 0.029 0.000 0.941 130 T CB 0.131 69.012 68.868 0.022 0.000 1.026 130 T HN 0.345 nan 8.240 nan 0.000 0.533 131 K N 1.210 121.630 120.400 0.034 0.000 2.316 131 K HA 0.487 4.796 4.320 -0.019 0.000 0.251 131 K C 0.775 177.395 176.600 0.034 0.000 0.934 131 K CA -0.350 55.956 56.287 0.032 0.000 0.802 131 K CB 2.037 34.554 32.500 0.029 0.000 1.171 131 K HN 0.101 nan 8.250 nan 0.000 0.426 132 S N -0.079 115.640 115.700 0.032 0.000 2.395 132 S HA -0.077 4.382 4.470 -0.019 0.000 0.225 132 S C 0.793 175.412 174.600 0.031 0.000 1.027 132 S CA 0.183 58.403 58.200 0.033 0.000 0.965 132 S CB -0.106 63.112 63.200 0.031 0.000 0.812 132 S HN 0.542 nan 8.310 nan 0.000 0.482 133 S N 0.428 116.145 115.700 0.027 0.000 2.552 133 S HA 0.755 5.213 4.470 -0.019 0.000 0.314 133 S C 0.281 174.895 174.600 0.024 0.000 1.099 133 S CA -0.265 57.950 58.200 0.025 0.000 1.070 133 S CB 1.043 64.255 63.200 0.021 0.000 0.998 133 S HN 1.485 nan 8.310 nan 0.000 0.474 134 G N 1.983 110.798 108.800 0.024 0.000 2.582 134 G HA2 0.131 4.079 3.960 -0.019 0.000 0.222 134 G HA3 0.131 4.079 3.960 -0.019 0.000 0.222 134 G C -0.652 174.265 174.900 0.027 0.000 1.311 134 G CA -0.442 44.671 45.100 0.023 0.000 0.915 134 G HN 1.307 nan 8.290 nan 0.000 0.528 135 T N -0.011 114.559 114.554 0.027 0.000 2.991 135 T HA 0.765 5.103 4.350 -0.019 0.000 0.303 135 T C -0.249 174.469 174.700 0.031 0.000 1.015 135 T CA 0.425 62.544 62.100 0.032 0.000 1.007 135 T CB 1.678 70.565 68.868 0.031 0.000 1.034 135 T HN 1.486 nan 8.240 nan 0.000 0.446 139 D N -0.378 120.093 120.400 0.117 0.000 2.240 139 D HA 0.079 4.707 4.640 -0.019 0.000 0.206 139 D C 1.095 177.537 176.300 0.236 0.000 0.963 139 D CA 1.018 55.083 54.000 0.108 0.000 0.863 139 D CB 0.818 41.651 40.800 0.055 0.000 0.973 139 D HN 0.359 nan 8.370 nan 0.000 0.501 140 V N -0.228 119.827 119.914 0.235 0.000 2.837 140 V HA 0.389 4.498 4.120 -0.019 0.000 0.310 140 V C 0.141 176.306 176.094 0.119 0.000 1.059 140 V CA -1.260 61.196 62.300 0.261 0.000 1.004 140 V CB 1.706 33.595 31.823 0.110 0.000 1.045 140 V HN -0.149 nan 8.190 nan 0.000 0.465 141 L N 3.288 124.457 121.223 -0.089 0.000 2.455 141 L HA 0.354 4.683 4.340 -0.019 0.000 0.272 141 L C 0.278 176.886 176.870 -0.436 0.000 1.174 141 L CA 0.736 55.162 54.840 -0.690 0.000 0.869 141 L CB -0.154 41.472 42.059 -0.721 0.000 1.130 141 L HN 0.724 nan 8.230 nan 0.000 0.474 142 K N 3.904 124.020 120.400 -0.473 0.000 2.118 142 K HA 0.504 4.812 4.320 -0.019 0.000 0.254 142 K C -1.038 175.293 176.600 -0.448 0.000 0.961 142 K CA -0.405 55.664 56.287 -0.363 0.000 0.876 142 K CB 1.644 34.000 32.500 -0.240 0.000 1.077 142 K HN 0.599 nan 8.250 nan 0.000 0.440 143 c N 1.947 120.172 118.600 -0.625 0.000 2.634 143 c HA 0.659 5.217 4.570 -0.019 0.000 0.313 143 c C -1.015 172.671 174.090 -0.674 0.000 1.198 143 c CA -0.828 55.052 56.329 -0.748 0.000 1.605 143 c CB 1.229 43.081 42.510 -1.097 0.000 2.196 143 c HN 0.722 nan 8.230 nan 0.000 0.486 144 L N 3.036 124.096 121.223 -0.273 0.000 2.470 144 L HA 0.534 4.863 4.340 -0.019 0.000 0.268 144 L C -0.984 175.927 176.870 0.067 0.000 0.964 144 L CA -0.174 54.651 54.840 -0.025 0.000 0.839 144 L CB 1.171 43.222 42.059 -0.013 0.000 1.276 144 L HN 0.611 nan 8.230 nan 0.000 0.403 145 K N 4.349 124.848 120.400 0.164 0.000 2.263 145 K HA 0.865 5.173 4.320 -0.019 0.000 0.272 145 K C -0.931 175.708 176.600 0.064 0.000 1.033 145 K CA -0.400 55.952 56.287 0.109 0.000 0.884 145 K CB 1.647 34.221 32.500 0.124 0.000 1.107 145 K HN 0.729 nan 8.250 nan 0.000 0.460 146 A N 4.259 127.098 122.820 0.032 0.000 2.556 146 A HA 0.693 5.001 4.320 -0.019 0.000 0.294 146 A C -2.791 174.798 177.584 0.008 0.000 1.091 146 A CA -1.571 50.481 52.037 0.025 0.000 0.704 146 A CB 1.586 20.604 19.000 0.030 0.000 1.300 146 A HN 0.443 nan 8.150 nan 0.000 0.406 147 P HA 0.495 nan 4.420 nan 0.000 0.290 147 P C -0.661 176.650 177.300 0.019 0.000 1.275 147 P CA -0.327 62.776 63.100 0.004 0.000 0.841 147 P CB 1.042 32.746 31.700 0.007 0.000 1.042 148 I N 2.327 122.889 120.570 -0.012 0.000 2.588 148 I HA 0.091 4.249 4.170 -0.019 0.000 0.283 148 I C 0.827 176.966 176.117 0.037 0.000 1.119 148 I CA -0.249 61.054 61.300 0.004 0.000 1.419 148 I CB 0.196 38.104 38.000 -0.154 0.000 1.394 148 I HN 0.140 nan 8.210 nan 0.000 0.562 149 L N 5.225 126.509 121.223 0.101 0.000 2.360 149 L HA 0.324 4.652 4.340 -0.019 0.000 0.271 149 L C 0.610 177.523 176.870 0.071 0.000 1.057 149 L CA -0.630 54.257 54.840 0.079 0.000 0.803 149 L CB 1.433 43.549 42.059 0.096 0.000 1.207 149 L HN 0.666 nan 8.230 nan 0.000 0.445 150 S N -1.065 114.663 115.700 0.047 0.000 2.573 150 S HA -0.063 4.396 4.470 -0.019 0.000 0.277 150 S C 0.619 175.256 174.600 0.062 0.000 1.346 150 S CA -0.383 57.841 58.200 0.040 0.000 1.034 150 S CB 0.975 64.191 63.200 0.026 0.000 0.879 150 S HN 0.761 nan 8.310 nan 0.000 0.528 151 D N 1.564 122.000 120.400 0.060 0.000 2.149 151 D HA -0.152 4.476 4.640 -0.019 0.000 0.198 151 D C 1.998 178.338 176.300 0.066 0.000 0.990 151 D CA 1.782 55.827 54.000 0.075 0.000 0.839 151 D CB -0.339 40.499 40.800 0.063 0.000 0.948 151 D HN 0.564 nan 8.370 nan 0.000 0.460 152 S N -0.834 114.894 115.700 0.047 0.000 2.348 152 S HA -0.190 4.268 4.470 -0.019 0.000 0.221 152 S C 2.113 176.736 174.600 0.038 0.000 1.033 152 S CA 2.224 60.447 58.200 0.039 0.000 1.010 152 S CB -0.673 62.542 63.200 0.026 0.000 0.891 152 S HN 0.458 nan 8.310 nan 0.000 0.442 153 S N -0.019 115.702 115.700 0.035 0.000 2.402 153 S HA -0.116 4.342 4.470 -0.019 0.000 0.229 153 S C 2.240 176.859 174.600 0.032 0.000 1.021 153 S CA 1.086 59.300 58.200 0.024 0.000 0.974 153 S CB -1.416 61.797 63.200 0.021 0.000 0.800 153 S HN 0.700 nan 8.310 nan 0.000 0.484 154 c N 2.138 120.779 118.600 0.068 0.000 2.436 154 c HA 0.043 4.602 4.570 -0.019 0.000 0.277 154 c C 2.762 176.932 174.090 0.134 0.000 1.241 154 c CA 1.180 57.575 56.329 0.110 0.000 1.721 154 c CB -1.182 41.407 42.510 0.131 0.000 2.043 154 c HN 0.646 nan 8.230 nan 0.000 0.472 155 K N 0.385 120.851 120.400 0.111 0.000 2.097 155 K HA -0.093 4.215 4.320 -0.019 0.000 0.206 155 K C 2.188 178.838 176.600 0.083 0.000 1.049 155 K CA 1.737 58.094 56.287 0.116 0.000 0.933 155 K CB -0.235 32.318 32.500 0.088 0.000 0.717 155 K HN 0.445 nan 8.250 nan 0.000 0.442 156 S N 0.748 116.473 115.700 0.041 0.000 2.423 156 S HA -0.087 4.372 4.470 -0.019 0.000 0.231 156 S C 1.993 176.570 174.600 -0.038 0.000 1.014 156 S CA 1.066 59.271 58.200 0.008 0.000 0.965 156 S CB -0.020 63.179 63.200 -0.001 0.000 0.785 156 S HN 0.406 nan 8.310 nan 0.000 0.495 157 A N -0.008 122.759 122.820 -0.089 0.000 1.970 157 A HA 0.132 4.440 4.320 -0.019 0.000 0.216 157 A C 0.312 177.637 177.584 -0.432 0.000 1.170 157 A CA 0.750 52.609 52.037 -0.298 0.000 0.645 157 A CB -0.197 18.556 19.000 -0.411 0.000 0.816 157 A HN 0.500 nan 8.150 nan 0.000 0.447 158 Y N -0.347 119.986 120.300 0.056 0.000 2.658 158 Y HA 0.355 4.894 4.550 -0.019 0.000 0.362 158 Y C -2.750 173.211 175.900 0.102 0.000 1.017 158 Y CA -3.403 54.763 58.100 0.110 0.000 1.134 158 Y CB 0.203 38.773 38.460 0.184 0.000 1.144 158 Y HN 0.097 nan 8.280 nan 0.000 0.655 159 P HA 0.036 nan 4.420 nan 0.000 0.262 159 P C 0.974 178.348 177.300 0.124 0.000 1.182 159 P CA 1.383 64.553 63.100 0.118 0.000 0.761 159 P CB 0.702 32.445 31.700 0.071 0.000 0.795 160 G N 2.895 111.754 108.800 0.099 0.000 2.233 160 G HA2 -0.321 3.627 3.960 -0.019 0.000 0.270 160 G HA3 -0.321 3.627 3.960 -0.019 0.000 0.270 160 G C 0.573 175.523 174.900 0.083 0.000 1.011 160 G CA 0.505 45.650 45.100 0.076 0.000 0.762 160 G HN 0.629 nan 8.290 nan 0.000 0.511 161 Q N -1.353 118.533 119.800 0.144 0.000 2.210 161 Q HA 0.316 4.644 4.340 -0.019 0.000 0.252 161 Q C 0.706 176.839 176.000 0.221 0.000 0.811 161 Q CA -0.268 55.626 55.803 0.150 0.000 0.953 161 Q CB 1.099 29.970 28.738 0.221 0.000 1.136 161 Q HN 0.492 nan 8.270 nan 0.000 0.491 162 I N 2.935 123.637 120.570 0.220 0.000 2.325 162 I HA 0.157 4.315 4.170 -0.019 0.000 0.291 162 I C 0.862 177.061 176.117 0.136 0.000 1.019 162 I CA 0.178 61.597 61.300 0.199 0.000 1.302 162 I CB 0.626 38.729 38.000 0.172 0.000 1.401 162 I HN 0.099 nan 8.210 nan 0.000 0.485 163 T N 1.522 116.153 114.554 0.129 0.000 2.910 163 T HA 0.249 4.587 4.350 -0.019 0.000 0.279 163 T C 1.210 175.965 174.700 0.090 0.000 0.989 163 T CA -0.190 61.964 62.100 0.091 0.000 0.968 163 T CB 1.191 70.104 68.868 0.075 0.000 1.135 163 T HN 0.566 nan 8.240 nan 0.000 0.562 164 S N -0.474 115.264 115.700 0.064 0.000 2.555 164 S HA -0.037 4.422 4.470 -0.019 0.000 0.230 164 S C 0.871 175.509 174.600 0.064 0.000 0.978 164 S CA 0.428 58.662 58.200 0.055 0.000 0.934 164 S CB -0.963 62.251 63.200 0.023 0.000 0.766 164 S HN 0.769 nan 8.310 nan 0.000 0.533 165 N N 0.406 119.156 118.700 0.084 0.000 2.251 165 N HA 0.402 5.130 4.740 -0.019 0.000 0.217 165 N C -0.520 175.103 175.510 0.187 0.000 1.124 165 N CA 0.006 53.131 53.050 0.125 0.000 0.843 165 N CB 0.255 38.834 38.487 0.153 0.000 1.024 165 N HN 0.395 nan 8.380 nan 0.000 0.501 166 M N 0.668 120.368 119.600 0.166 0.000 2.550 166 M HA 0.471 4.940 4.480 -0.019 0.000 0.292 166 M C -1.607 174.807 176.300 0.190 0.000 1.221 166 M CA -1.067 54.304 55.300 0.119 0.000 0.873 166 M CB 2.330 34.987 32.600 0.094 0.000 1.727 166 M HN -0.042 nan 8.290 nan 0.000 0.459 167 F N -0.684 119.310 119.950 0.074 0.000 2.619 167 F HA 0.813 5.328 4.527 -0.021 0.000 0.308 167 F C -1.579 174.278 175.800 0.094 0.000 1.097 167 F CA -1.287 56.755 58.000 0.071 0.000 0.953 167 F CB 0.675 39.717 39.000 0.069 0.000 1.287 167 F HN 0.518 nan 8.300 nan 0.000 0.446 168 c N 2.365 121.143 118.600 0.297 0.000 2.364 168 c HA 0.987 5.545 4.570 -0.019 0.000 0.356 168 c C 0.291 174.621 174.090 0.399 0.000 1.201 168 c CA 0.109 56.569 56.329 0.218 0.000 2.227 168 c CB 0.626 43.223 42.510 0.145 0.000 2.387 168 c HN 1.137 nan 8.230 nan 0.000 0.546 169 A N 1.417 124.456 122.820 0.365 0.000 2.549 169 A HA 0.978 5.287 4.320 -0.019 0.000 0.297 169 A C -0.301 177.408 177.584 0.209 0.000 1.061 169 A CA 0.365 52.556 52.037 0.257 0.000 0.690 169 A CB 1.246 20.312 19.000 0.110 0.000 1.287 169 A HN 2.350 nan 8.150 nan 0.000 0.402 173 E N 1.631 121.833 120.200 0.004 0.000 2.150 173 E HA 0.139 4.478 4.350 -0.019 0.000 0.193 173 E C 1.118 177.723 176.600 0.009 0.000 0.985 173 E CA 1.162 57.565 56.400 0.005 0.000 0.814 173 E CB 0.263 29.969 29.700 0.009 0.000 0.752 173 E HN 0.381 nan 8.360 nan 0.000 0.466 174 G N -1.496 107.314 108.800 0.015 0.000 2.698 174 G HA2 -0.059 3.889 3.960 -0.019 0.000 0.225 174 G HA3 -0.059 3.889 3.960 -0.019 0.000 0.225 174 G C 0.716 175.632 174.900 0.025 0.000 1.345 174 G CA -0.061 45.051 45.100 0.021 0.000 0.871 174 G HN 0.955 nan 8.290 nan 0.000 0.540 175 G N -1.669 107.148 108.800 0.028 0.000 2.299 175 G HA2 -0.159 3.789 3.960 -0.019 0.000 0.237 175 G HA3 -0.159 3.789 3.960 -0.019 0.000 0.237 175 G C 0.271 175.192 174.900 0.036 0.000 1.027 175 G CA 1.584 46.702 45.100 0.029 0.000 0.619 175 G HN 1.454 nan 8.290 nan 0.000 0.513 176 K N 0.464 120.888 120.400 0.041 0.000 2.507 176 K HA 0.617 4.925 4.320 -0.019 0.000 0.251 176 K C -1.458 175.177 176.600 0.059 0.000 0.943 176 K CA -0.688 55.629 56.287 0.049 0.000 0.794 176 K CB 2.497 35.028 32.500 0.052 0.000 1.188 176 K HN 0.196 nan 8.250 nan 0.000 0.428 177 D N 0.389 120.828 120.400 0.064 0.000 2.764 177 D HA 0.136 4.764 4.640 -0.019 0.000 0.293 177 D C -1.116 175.235 176.300 0.085 0.000 1.287 177 D CA -0.305 53.746 54.000 0.086 0.000 0.768 177 D CB 1.303 42.145 40.800 0.069 0.000 1.288 177 D HN 0.397 nan 8.370 nan 0.000 0.426 178 S N -0.493 115.276 115.700 0.115 0.000 2.707 178 S HA 0.811 5.269 4.470 -0.019 0.000 0.276 178 S C -0.001 174.635 174.600 0.061 0.000 1.179 178 S CA -0.466 57.794 58.200 0.101 0.000 0.992 178 S CB 1.505 64.808 63.200 0.173 0.000 1.030 178 S HN 0.763 nan 8.310 nan 0.000 0.554 179 c N -0.388 118.251 118.600 0.065 0.000 3.292 179 c HA 0.539 5.097 4.570 -0.019 0.000 0.369 179 c C -1.341 172.804 174.090 0.091 0.000 1.664 179 c CA -0.517 55.851 56.329 0.065 0.000 1.204 179 c CB 0.756 43.303 42.510 0.061 0.000 1.978 179 c HN 1.023 nan 8.230 nan 0.000 0.435 180 Q N 0.761 120.618 119.800 0.096 0.000 2.283 180 Q HA 0.410 4.738 4.340 -0.019 0.000 0.301 180 Q C 0.986 177.079 176.000 0.155 0.000 1.063 180 Q CA 2.077 57.954 55.803 0.124 0.000 0.952 180 Q CB 0.144 28.946 28.738 0.107 0.000 1.166 180 Q HN 1.493 nan 8.270 nan 0.000 0.381 181 G N 2.433 111.351 108.800 0.196 0.000 2.232 181 G HA2 -0.228 3.720 3.960 -0.019 0.000 0.226 181 G HA3 -0.228 3.720 3.960 -0.019 0.000 0.226 181 G C 0.471 175.557 174.900 0.310 0.000 0.996 181 G CA 0.133 45.400 45.100 0.278 0.000 0.626 181 G HN 0.631 nan 8.290 nan 0.000 0.509 182 D N 1.016 121.537 120.400 0.202 0.000 2.354 182 D HA 0.206 4.835 4.640 -0.019 0.000 0.209 182 D C 1.327 177.715 176.300 0.146 0.000 1.015 182 D CA 0.662 54.763 54.000 0.168 0.000 0.867 182 D CB 0.157 41.026 40.800 0.114 0.000 0.933 182 D HN 0.353 nan 8.370 nan 0.000 0.520 183 S N -0.284 115.503 115.700 0.146 0.000 2.599 183 S HA 0.236 4.695 4.470 -0.019 0.000 0.303 183 S C 1.603 176.211 174.600 0.014 0.000 1.267 183 S CA 0.936 59.209 58.200 0.121 0.000 1.055 183 S CB 0.757 64.080 63.200 0.205 0.000 0.790 183 S HN 0.494 nan 8.310 nan 0.000 0.500 184 G N 2.124 110.924 108.800 0.000 0.000 2.253 184 G HA2 -0.213 3.735 3.960 -0.019 0.000 0.251 184 G HA3 -0.213 3.735 3.960 -0.019 0.000 0.251 184 G C 0.497 175.423 174.900 0.044 0.000 0.998 184 G CA 0.113 45.196 45.100 -0.029 0.000 0.621 184 G HN 1.162 nan 8.290 nan 0.000 0.524 185 G N 1.025 109.876 108.800 0.085 0.000 2.684 185 G HA2 0.527 4.476 3.960 -0.019 0.000 0.255 185 G HA3 0.527 4.476 3.960 -0.019 0.000 0.255 185 G C -1.718 173.261 174.900 0.132 0.000 1.219 185 G CA 0.040 45.207 45.100 0.111 0.000 0.901 185 G HN 0.441 nan 8.290 nan 0.000 0.548 186 P HA 0.383 nan 4.420 nan 0.000 0.284 186 P C -0.970 176.394 177.300 0.108 0.000 1.258 186 P CA -0.478 62.713 63.100 0.151 0.000 0.824 186 P CB 2.029 33.890 31.700 0.268 0.000 1.038 187 V N 2.926 122.881 119.914 0.069 0.000 2.398 187 V HA 0.189 4.297 4.120 -0.019 0.000 0.282 187 V C 0.005 176.104 176.094 0.008 0.000 1.014 187 V CA -0.603 61.699 62.300 0.002 0.000 0.838 187 V CB 1.834 33.635 31.823 -0.037 0.000 1.018 187 V HN 0.267 nan 8.190 nan 0.000 0.432 188 V N 3.980 123.893 119.914 -0.002 0.000 2.417 188 V HA 0.504 4.612 4.120 -0.019 0.000 0.291 188 V C -0.196 175.877 176.094 -0.034 0.000 1.024 188 V CA -0.362 61.911 62.300 -0.045 0.000 0.861 188 V CB 1.693 33.467 31.823 -0.082 0.000 0.985 188 V HN 0.954 nan 8.190 nan 0.000 0.436 189 c N 2.558 121.125 118.600 -0.055 0.000 2.396 189 c HA 0.576 5.134 4.570 -0.019 0.000 0.321 189 c C 0.861 174.921 174.090 -0.050 0.000 1.233 189 c CA -0.854 55.443 56.329 -0.054 0.000 1.440 189 c CB 0.475 42.934 42.510 -0.084 0.000 2.110 189 c HN 1.003 nan 8.230 nan 0.000 0.473 190 S N 1.365 117.045 115.700 -0.034 0.000 3.631 190 S HA -0.099 4.359 4.470 -0.019 0.000 0.366 190 S C 1.229 175.810 174.600 -0.031 0.000 0.993 190 S CA 1.551 59.734 58.200 -0.029 0.000 1.167 190 S CB -1.480 61.699 63.200 -0.035 0.000 0.909 190 S HN 2.493 nan 8.310 nan 0.000 0.478 191 G N -0.931 107.851 108.800 -0.030 0.000 2.166 191 G HA2 -0.328 3.620 3.960 -0.019 0.000 0.260 191 G HA3 -0.328 3.620 3.960 -0.019 0.000 0.260 191 G C -0.172 174.680 174.900 -0.080 0.000 0.986 191 G CA 1.028 46.103 45.100 -0.042 0.000 0.683 191 G HN 0.647 nan 8.290 nan 0.000 0.527 192 K N -1.044 119.303 120.400 -0.087 0.000 2.375 192 K HA 0.699 5.007 4.320 -0.019 0.000 0.249 192 K C -0.301 176.235 176.600 -0.106 0.000 0.942 192 K CA -1.119 55.112 56.287 -0.093 0.000 0.806 192 K CB 1.656 34.122 32.500 -0.058 0.000 1.227 192 K HN 0.196 nan 8.250 nan 0.000 0.430 193 L N 3.617 124.776 121.223 -0.106 0.000 2.454 193 L HA 0.125 4.453 4.340 -0.019 0.000 0.284 193 L C 0.391 177.267 176.870 0.010 0.000 1.139 193 L CA 0.843 55.640 54.840 -0.071 0.000 0.911 193 L CB 0.221 42.242 42.059 -0.064 0.000 1.262 193 L HN 0.546 nan 8.230 nan 0.000 0.453 194 Q N 3.460 123.275 119.800 0.026 0.000 2.391 194 Q HA 0.384 4.712 4.340 -0.019 0.000 0.211 194 Q C 0.588 176.745 176.000 0.261 0.000 0.908 194 Q CA 0.650 56.493 55.803 0.068 0.000 0.920 194 Q CB 1.089 29.791 28.738 -0.060 0.000 1.056 194 Q HN 0.772 nan 8.270 nan 0.000 0.523 195 G N 0.065 109.032 108.800 0.278 0.000 2.695 195 G HA2 0.677 4.626 3.960 -0.019 0.000 0.290 195 G HA3 0.677 4.626 3.960 -0.019 0.000 0.290 195 G C -1.355 173.672 174.900 0.212 0.000 1.410 195 G CA -0.596 44.724 45.100 0.366 0.000 0.844 195 G HN 0.018 nan 8.290 nan 0.000 0.478 196 I N 0.749 121.441 120.570 0.205 0.000 2.499 196 I HA 0.242 4.401 4.170 -0.019 0.000 0.288 196 I C -0.060 176.200 176.117 0.238 0.000 1.048 196 I CA -1.073 60.334 61.300 0.178 0.000 1.062 196 I CB 2.317 40.381 38.000 0.107 0.000 1.238 196 I HN 0.137 nan 8.210 nan 0.000 0.426 197 V N 5.037 125.115 119.914 0.273 0.000 2.475 197 V HA -0.062 4.046 4.120 -0.019 0.000 0.292 197 V C 0.959 177.087 176.094 0.055 0.000 1.003 197 V CA 0.814 63.220 62.300 0.177 0.000 1.120 197 V CB 0.622 32.554 31.823 0.183 0.000 0.937 197 V HN 0.987 nan 8.190 nan 0.000 0.476 198 S N 5.312 120.934 115.700 -0.130 0.000 2.877 198 S HA 0.325 4.784 4.470 -0.019 0.000 0.230 198 S C 0.157 174.828 174.600 0.119 0.000 0.999 198 S CA 0.128 58.383 58.200 0.092 0.000 0.866 198 S CB 0.483 63.738 63.200 0.092 0.000 0.819 198 S HN 0.886 nan 8.310 nan 0.000 0.607 199 W N -0.280 120.829 121.300 -0.318 0.000 2.871 199 W HA 0.622 5.269 4.660 -0.021 0.000 0.416 199 W C -0.480 175.848 176.519 -0.318 0.000 1.108 199 W CA -0.430 56.736 57.345 -0.300 0.000 1.179 199 W CB 0.294 29.569 29.460 -0.308 0.000 1.479 199 W HN 0.649 nan 8.180 nan 0.000 0.598 200 G N -0.019 108.849 108.800 0.113 0.000 2.340 200 G HA2 0.340 4.288 3.960 -0.019 0.000 0.300 200 G HA3 0.340 4.288 3.960 -0.019 0.000 0.300 200 G C -1.963 173.063 174.900 0.211 0.000 1.488 200 G CA -0.457 44.623 45.100 -0.033 0.000 0.878 200 G HN 0.682 nan 8.290 nan 0.000 0.618 201 S N 0.626 116.503 115.700 0.295 0.000 2.411 201 S HA 0.577 5.035 4.470 -0.019 0.000 0.304 201 S C 1.224 175.913 174.600 0.148 0.000 1.098 201 S CA 1.599 59.950 58.200 0.252 0.000 1.068 201 S CB -0.522 62.870 63.200 0.320 0.000 1.032 201 S HN 2.540 nan 8.310 nan 0.000 0.511 202 G N 3.820 112.684 108.800 0.107 0.000 2.569 202 G HA2 -0.226 3.723 3.960 -0.019 0.000 0.259 202 G HA3 -0.226 3.723 3.960 -0.019 0.000 0.259 202 G C -0.391 174.550 174.900 0.068 0.000 1.263 202 G CA -0.122 45.023 45.100 0.075 0.000 0.928 202 G HN 1.101 nan 8.290 nan 0.000 0.572 203 c N -0.314 118.319 118.600 0.056 0.000 2.481 203 c HA 0.827 5.385 4.570 -0.019 0.000 0.324 203 c C 1.096 175.213 174.090 0.045 0.000 1.170 203 c CA 0.766 57.125 56.329 0.049 0.000 1.361 203 c CB 0.443 42.981 42.510 0.048 0.000 1.977 203 c HN 2.680 nan 8.230 nan 0.000 0.459 204 A N 2.633 125.480 122.820 0.045 0.000 2.832 204 A HA -0.225 4.083 4.320 -0.019 0.000 0.280 204 A C 0.230 177.834 177.584 0.033 0.000 1.464 204 A CA 1.164 53.225 52.037 0.040 0.000 0.804 204 A CB -1.868 17.155 19.000 0.039 0.000 1.020 204 A HN 0.899 nan 8.150 nan 0.000 0.563 205 Q N -0.552 119.268 119.800 0.033 0.000 2.260 205 Q HA 0.398 4.726 4.340 -0.019 0.000 0.242 205 Q C 0.376 176.382 176.000 0.010 0.000 0.932 205 Q CA -0.556 55.261 55.803 0.024 0.000 0.891 205 Q CB 1.039 29.795 28.738 0.029 0.000 1.222 205 Q HN 0.491 nan 8.270 nan 0.000 0.453 206 K N 1.513 121.914 120.400 0.002 0.000 2.489 206 K HA -0.125 4.183 4.320 -0.019 0.000 0.278 206 K C -0.365 176.215 176.600 -0.034 0.000 1.000 206 K CA 0.353 56.634 56.287 -0.010 0.000 1.012 206 K CB 0.179 32.674 32.500 -0.009 0.000 0.903 206 K HN 0.605 nan 8.250 nan 0.000 0.485 207 N N 2.054 120.724 118.700 -0.050 0.000 2.714 207 N HA -0.196 4.533 4.740 -0.019 0.000 0.250 207 N C -1.461 173.941 175.510 -0.181 0.000 1.117 207 N CA 1.423 54.414 53.050 -0.099 0.000 0.719 207 N CB -0.673 37.759 38.487 -0.092 0.000 1.081 207 N HN 0.555 nan 8.380 nan 0.000 0.557 208 K N -0.817 119.509 120.400 -0.122 0.000 3.098 208 K HA 0.204 4.513 4.320 -0.019 0.000 0.170 208 K C -2.597 174.025 176.600 0.037 0.000 1.106 208 K CA -1.130 55.087 56.287 -0.117 0.000 0.864 208 K CB 1.906 34.410 32.500 0.007 0.000 1.047 208 K HN 0.083 nan 8.250 nan 0.000 0.609 209 P HA 0.020 nan 4.420 nan 0.000 0.274 209 P C 0.278 177.620 177.300 0.070 0.000 1.260 209 P CA -0.124 63.022 63.100 0.076 0.000 0.793 209 P CB 0.668 32.412 31.700 0.073 0.000 1.048 210 G N -0.498 108.317 108.800 0.024 0.000 2.432 210 G HA2 0.428 4.376 3.960 -0.019 0.000 0.257 210 G HA3 0.428 4.376 3.960 -0.019 0.000 0.257 210 G C -0.587 174.024 174.900 -0.483 0.000 1.238 210 G CA -0.394 44.571 45.100 -0.225 0.000 0.838 210 G HN 0.331 nan 8.290 nan 0.000 0.547 211 V N 2.109 121.409 119.914 -1.023 0.000 2.459 211 V HA 0.474 4.582 4.120 -0.019 0.000 0.295 211 V C -0.904 174.435 176.094 -1.259 0.000 1.029 211 V CA -0.655 60.958 62.300 -1.146 0.000 0.874 211 V CB 0.795 31.438 31.823 -1.966 0.000 0.985 211 V HN 0.653 nan 8.190 nan 0.000 0.438 212 Y N 0.715 120.573 120.300 -0.737 0.000 2.536 212 Y HA 0.511 5.048 4.550 -0.020 0.000 0.347 212 Y C 0.783 176.360 175.900 -0.538 0.000 1.000 212 Y CA -0.926 56.763 58.100 -0.684 0.000 1.051 212 Y CB 1.865 39.725 38.460 -1.000 0.000 1.259 212 Y HN 0.513 nan 8.280 nan 0.000 0.468 213 T N 2.151 116.664 114.554 -0.068 0.000 2.870 213 T HA 0.082 4.421 4.350 -0.019 0.000 0.300 213 T C 0.007 174.837 174.700 0.217 0.000 0.989 213 T CA -0.555 61.592 62.100 0.078 0.000 1.139 213 T CB 0.192 69.105 68.868 0.075 0.000 0.920 213 T HN 0.378 nan 8.240 nan 0.000 0.537 214 K N 4.001 124.611 120.400 0.351 0.000 2.127 214 K HA 0.196 4.505 4.320 -0.019 0.000 0.261 214 K C 1.162 178.008 176.600 0.411 0.000 1.129 214 K CA -0.311 56.259 56.287 0.473 0.000 0.993 214 K CB -0.283 32.445 32.500 0.380 0.000 1.410 214 K HN 0.397 nan 8.250 nan 0.000 0.380 215 V N 2.931 123.080 119.914 0.392 0.000 2.370 215 V HA -0.414 3.694 4.120 -0.019 0.000 0.252 215 V C 2.400 178.660 176.094 0.275 0.000 1.068 215 V CA 2.097 64.617 62.300 0.367 0.000 1.061 215 V CB -1.128 30.840 31.823 0.241 0.000 0.656 215 V HN 1.002 nan 8.190 nan 0.000 0.455 216 c N 0.729 119.423 118.600 0.157 0.000 2.403 216 c HA -0.146 4.412 4.570 -0.019 0.000 0.282 216 c C 2.335 176.437 174.090 0.019 0.000 1.297 216 c CA 0.970 57.343 56.329 0.073 0.000 1.785 216 c CB -1.730 40.794 42.510 0.025 0.000 1.963 216 c HN 0.598 nan 8.230 nan 0.000 0.507 217 N N 0.272 118.931 118.700 -0.069 0.000 2.459 217 N HA 0.011 4.739 4.740 -0.019 0.000 0.181 217 N C 0.808 176.071 175.510 -0.412 0.000 1.046 217 N CA 1.092 53.961 53.050 -0.303 0.000 0.904 217 N CB -0.445 37.723 38.487 -0.533 0.000 0.964 217 N HN 0.774 nan 8.380 nan 0.000 0.444 218 Y N -0.944 119.437 120.300 0.135 0.000 2.507 218 Y HA 0.264 4.800 4.550 -0.023 0.000 0.254 218 Y C 1.816 177.876 175.900 0.266 0.000 1.171 218 Y CA -0.343 57.904 58.100 0.244 0.000 1.238 218 Y CB 0.076 38.709 38.460 0.288 0.000 1.148 218 Y HN -0.209 nan 8.280 nan 0.000 0.525 219 V N -0.595 119.462 119.914 0.239 0.000 2.282 219 V HA -0.343 3.765 4.120 -0.019 0.000 0.249 219 V C 2.500 178.669 176.094 0.125 0.000 1.057 219 V CA 2.408 64.799 62.300 0.152 0.000 1.032 219 V CB -0.746 31.125 31.823 0.080 0.000 0.645 219 V HN 0.504 nan 8.190 nan 0.000 0.447 220 S N -1.346 114.433 115.700 0.131 0.000 2.353 220 S HA -0.301 4.157 4.470 -0.019 0.000 0.222 220 S C 1.689 176.372 174.600 0.138 0.000 1.035 220 S CA 2.225 60.487 58.200 0.104 0.000 1.025 220 S CB -0.570 62.691 63.200 0.102 0.000 0.902 220 S HN 0.718 nan 8.310 nan 0.000 0.440 221 W N 1.874 123.215 121.300 0.068 0.000 2.338 221 W HA -0.102 4.554 4.660 -0.007 0.000 0.304 221 W C 1.800 178.326 176.519 0.011 0.000 1.212 221 W CA 1.662 59.048 57.345 0.068 0.000 1.264 221 W CB -0.602 28.974 29.460 0.195 0.000 1.142 221 W HN 0.338 nan 8.180 nan 0.000 0.512 222 I N 0.790 121.326 120.570 -0.057 0.000 2.127 222 I HA -0.375 3.784 4.170 -0.019 0.000 0.241 222 I C 2.508 178.371 176.117 -0.424 0.000 1.075 222 I CA 1.948 63.021 61.300 -0.378 0.000 1.334 222 I CB -0.711 37.242 38.000 -0.078 0.000 1.040 222 I HN -0.053 nan 8.210 nan 0.000 0.405 223 K N 0.414 120.678 120.400 -0.227 0.000 2.032 223 K HA -0.236 4.072 4.320 -0.019 0.000 0.209 223 K C 2.173 178.620 176.600 -0.255 0.000 1.048 223 K CA 1.554 57.711 56.287 -0.216 0.000 0.927 223 K CB -0.270 32.165 32.500 -0.109 0.000 0.712 223 K HN 0.414 nan 8.250 nan 0.000 0.441 224 Q N 0.046 119.717 119.800 -0.215 0.000 2.050 224 Q HA -0.136 4.193 4.340 -0.019 0.000 0.202 224 Q C 2.190 178.014 176.000 -0.293 0.000 0.980 224 Q CA 1.886 57.574 55.803 -0.192 0.000 0.840 224 Q CB -0.231 28.442 28.738 -0.108 0.000 0.898 224 Q HN 0.324 nan 8.270 nan 0.000 0.424 225 T N 1.431 115.692 114.554 -0.488 0.000 2.746 225 T HA -0.126 4.212 4.350 -0.019 0.000 0.267 225 T C 1.892 176.238 174.700 -0.589 0.000 1.039 225 T CA 1.026 62.782 62.100 -0.574 0.000 1.142 225 T CB -0.201 68.090 68.868 -0.962 0.000 0.866 225 T HN 0.207 nan 8.240 nan 0.000 0.444 226 I N 1.374 121.486 120.570 -0.764 0.000 2.179 226 I HA -0.194 3.964 4.170 -0.019 0.000 0.242 226 I C 2.930 178.821 176.117 -0.376 0.000 1.088 226 I CA 1.174 61.945 61.300 -0.883 0.000 1.357 226 I CB -0.538 36.951 38.000 -0.851 0.000 1.051 226 I HN 0.197 nan 8.210 nan 0.000 0.409 227 A N -0.431 122.228 122.820 -0.269 0.000 2.076 227 A HA -0.148 4.160 4.320 -0.019 0.000 0.220 227 A C 2.148 179.685 177.584 -0.079 0.000 1.160 227 A CA 1.925 53.882 52.037 -0.134 0.000 0.653 227 A CB -0.346 18.585 19.000 -0.115 0.000 0.801 227 A HN 0.413 nan 8.150 nan 0.000 0.455 228 S N -0.690 114.954 115.700 -0.094 0.000 2.663 228 S HA 0.264 4.722 4.470 -0.019 0.000 0.243 228 S C -0.245 174.363 174.600 0.014 0.000 1.009 228 S CA -0.466 57.713 58.200 -0.035 0.000 0.988 228 S CB -0.061 63.114 63.200 -0.042 0.000 0.896 228 S HN 0.669 nan 8.310 nan 0.000 0.502 229 N N 0.000 118.736 118.700 0.061 0.000 1.763 229 N HA 0.000 4.728 4.740 -0.019 0.000 0.220 229 N CA 0.000 53.177 53.050 0.212 0.000 0.885 229 N CB 0.000 38.666 38.487 0.298 0.000 1.341 229 N HN 0.000 nan 8.380 nan 0.000 0.667