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 216l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKWELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.693 176.300 -1.012 0.000 1.140 1 M CA 0.000 54.711 55.300 -0.981 0.000 0.988 1 M CB 0.000 31.765 32.600 -1.391 0.000 1.302 2 N N -0.383 117.799 118.700 -0.863 0.000 3.020 2 N HA 0.360 5.100 4.740 0.000 0.000 0.248 2 N C -0.190 175.172 175.510 -0.248 0.000 1.480 2 N CA -0.618 52.210 53.050 -0.369 0.000 0.874 2 N CB 0.553 39.004 38.487 -0.060 0.000 1.433 2 N HN 0.643 nan 8.380 nan 0.000 0.530 3 I N -0.326 120.213 120.570 -0.052 0.000 2.194 3 I HA -0.096 4.074 4.170 0.000 0.000 0.246 3 I C 1.060 177.024 176.117 -0.255 0.000 1.093 3 I CA 1.587 62.790 61.300 -0.162 0.000 1.355 3 I CB -0.387 37.445 38.000 -0.280 0.000 1.046 3 I HN 0.587 nan 8.210 nan 0.000 0.413 4 F N 1.175 121.044 119.950 -0.134 0.000 2.075 4 F HA -0.195 4.332 4.527 0.000 0.000 0.297 4 F C 2.565 178.402 175.800 0.062 0.000 1.113 4 F CA 2.162 60.102 58.000 -0.100 0.000 1.218 4 F CB -1.015 37.875 39.000 -0.183 0.000 0.984 4 F HN 0.096 nan 8.300 nan 0.000 0.472 5 E N -0.310 119.960 120.200 0.117 0.000 2.085 5 E HA -0.270 4.080 4.350 0.000 0.000 0.194 5 E C 2.252 178.813 176.600 -0.064 0.000 0.994 5 E CA 1.447 57.845 56.400 -0.004 0.000 0.801 5 E CB -0.276 29.327 29.700 -0.161 0.000 0.743 5 E HN 0.332 nan 8.360 nan 0.000 0.453 6 M N 0.237 119.728 119.600 -0.183 0.000 2.067 6 M HA -0.189 4.292 4.480 0.000 0.000 0.260 6 M C 1.983 178.206 176.300 -0.128 0.000 1.069 6 M CA 1.623 56.742 55.300 -0.302 0.000 1.117 6 M CB -0.088 32.294 32.600 -0.363 0.000 1.334 6 M HN 0.170 nan 8.290 nan 0.000 0.407 7 L N -0.512 120.677 121.223 -0.056 0.000 2.291 7 L HA -0.142 4.198 4.340 0.000 0.000 0.214 7 L C 2.519 179.341 176.870 -0.079 0.000 1.120 7 L CA 0.580 55.382 54.840 -0.064 0.000 0.799 7 L CB -0.489 41.487 42.059 -0.139 0.000 0.925 7 L HN 0.338 nan 8.230 nan 0.000 0.446 8 R N 0.775 121.279 120.500 0.008 0.000 2.075 8 R HA -0.132 4.209 4.340 0.000 0.000 0.232 8 R C 2.153 178.422 176.300 -0.053 0.000 1.126 8 R CA 1.536 57.581 56.100 -0.092 0.000 0.963 8 R CB -0.235 30.090 30.300 0.041 0.000 0.858 8 R HN 0.223 nan 8.270 nan 0.000 0.435 9 I N 0.689 121.270 120.570 0.019 0.000 2.252 9 I HA -0.251 3.919 4.170 0.000 0.000 0.245 9 I C 1.528 177.683 176.117 0.063 0.000 1.102 9 I CA 1.334 62.669 61.300 0.057 0.000 1.385 9 I CB -0.266 37.826 38.000 0.153 0.000 1.064 9 I HN 0.226 nan 8.210 nan 0.000 0.414 10 D N 0.747 121.205 120.400 0.097 0.000 2.097 10 D HA -0.166 4.475 4.640 0.000 0.000 0.195 10 D C 1.990 178.313 176.300 0.039 0.000 0.989 10 D CA 1.302 55.360 54.000 0.097 0.000 0.827 10 D CB -0.191 40.687 40.800 0.130 0.000 0.966 10 D HN 0.419 nan 8.370 nan 0.000 0.456 11 E N 0.336 120.527 120.200 -0.016 0.000 2.447 11 E HA 0.247 4.597 4.350 0.000 0.000 0.195 11 E C 1.367 177.955 176.600 -0.019 0.000 1.028 11 E CA 0.417 56.819 56.400 0.005 0.000 0.876 11 E CB 0.720 30.429 29.700 0.016 0.000 0.885 11 E HN 0.205 nan 8.360 nan 0.000 0.500 12 G N 1.804 110.569 108.800 -0.058 0.000 2.752 12 G HA2 -0.219 3.741 3.960 0.000 0.000 0.234 12 G HA3 -0.219 3.741 3.960 0.000 0.000 0.234 12 G C -0.893 173.954 174.900 -0.089 0.000 1.367 12 G CA -0.103 44.953 45.100 -0.074 0.000 0.879 12 G HN 0.193 nan 8.290 nan 0.000 0.563 13 L N -0.054 121.118 121.223 -0.085 0.000 2.455 13 L HA 0.926 5.266 4.340 0.000 0.000 0.264 13 L C -0.615 176.218 176.870 -0.061 0.000 0.968 13 L CA -0.799 54.008 54.840 -0.055 0.000 0.827 13 L CB 1.995 44.026 42.059 -0.047 0.000 1.317 13 L HN 0.923 nan 8.230 nan 0.000 0.407 14 R N 6.031 126.533 120.500 0.003 0.000 2.523 14 R HA 0.369 4.709 4.340 0.000 0.000 0.278 14 R C -0.691 175.676 176.300 0.112 0.000 1.150 14 R CA -0.502 55.607 56.100 0.016 0.000 0.987 14 R CB 1.195 31.419 30.300 -0.127 0.000 1.232 14 R HN 0.738 nan 8.270 nan 0.000 0.424 15 L N 1.126 122.391 121.223 0.070 0.000 2.629 15 L HA 0.210 4.550 4.340 0.000 0.000 0.230 15 L C 0.417 177.335 176.870 0.079 0.000 1.151 15 L CA 0.289 55.170 54.840 0.068 0.000 0.924 15 L CB -0.213 41.868 42.059 0.037 0.000 1.137 15 L HN 0.387 nan 8.230 nan 0.000 0.457 16 K N 0.336 120.807 120.400 0.119 0.000 2.508 16 K HA 0.425 4.745 4.320 0.000 0.000 0.260 16 K C -0.523 176.186 176.600 0.182 0.000 0.949 16 K CA -0.617 55.737 56.287 0.112 0.000 0.834 16 K CB 1.697 34.243 32.500 0.077 0.000 1.365 16 K HN -0.109 nan 8.250 nan 0.000 0.437 17 I N 5.187 125.824 120.570 0.112 0.000 2.828 17 I HA -0.023 4.147 4.170 0.000 0.000 0.292 17 I C -0.276 175.974 176.117 0.221 0.000 1.206 17 I CA 0.598 61.959 61.300 0.102 0.000 1.420 17 I CB -0.412 37.574 38.000 -0.022 0.000 1.368 17 I HN 0.614 nan 8.210 nan 0.000 0.556 18 Y N 5.366 125.733 120.300 0.112 0.000 2.665 18 Y HA 0.647 5.197 4.550 0.000 0.000 0.336 18 Y C -0.987 175.022 175.900 0.181 0.000 1.085 18 Y CA -1.551 56.625 58.100 0.127 0.000 1.096 18 Y CB 1.029 39.540 38.460 0.085 0.000 1.301 18 Y HN 0.214 nan 8.280 nan 0.000 0.493 19 K N 2.563 123.180 120.400 0.362 0.000 2.265 19 K HA 0.182 4.502 4.320 0.000 0.000 0.267 19 K C -1.185 175.556 176.600 0.235 0.000 0.994 19 K CA -0.807 55.593 56.287 0.187 0.000 0.860 19 K CB 1.219 33.780 32.500 0.101 0.000 1.099 19 K HN 0.866 nan 8.250 nan 0.000 0.448 20 D N 1.461 121.933 120.400 0.121 0.000 2.344 20 D HA -0.055 4.585 4.640 0.000 0.000 0.244 20 D C 1.016 177.375 176.300 0.098 0.000 1.134 20 D CA -0.205 53.896 54.000 0.168 0.000 0.930 20 D CB 0.764 41.654 40.800 0.149 0.000 1.175 20 D HN 0.603 nan 8.370 nan 0.000 0.437 21 T N -0.759 113.860 114.554 0.108 0.000 2.814 21 T HA -0.284 4.066 4.350 0.000 0.000 0.264 21 T C 1.034 175.731 174.700 -0.005 0.000 1.050 21 T CA 1.614 63.750 62.100 0.060 0.000 1.147 21 T CB -0.351 68.566 68.868 0.082 0.000 0.833 21 T HN 0.612 nan 8.240 nan 0.000 0.498 22 E N 0.935 121.107 120.200 -0.047 0.000 2.474 22 E HA 0.291 4.641 4.350 0.000 0.000 0.194 22 E C 1.669 177.976 176.600 -0.487 0.000 1.041 22 E CA 0.553 56.818 56.400 -0.226 0.000 0.874 22 E CB 0.132 29.727 29.700 -0.175 0.000 0.914 22 E HN 0.753 nan 8.360 nan 0.000 0.498 23 G N 1.331 109.916 108.800 -0.359 0.000 2.134 23 G HA2 -0.236 3.724 3.960 0.000 0.000 0.209 23 G HA3 -0.236 3.724 3.960 0.000 0.000 0.209 23 G C -0.459 174.127 174.900 -0.522 0.000 0.993 23 G CA -0.329 44.531 45.100 -0.400 0.000 0.669 23 G HN 0.137 nan 8.290 nan 0.000 0.519 24 Y N -0.137 120.074 120.300 -0.148 0.000 2.313 24 Y HA 0.598 5.148 4.550 0.000 0.000 0.332 24 Y C 0.581 176.399 175.900 -0.136 0.000 1.071 24 Y CA -1.562 56.434 58.100 -0.173 0.000 1.169 24 Y CB 0.585 38.980 38.460 -0.107 0.000 1.192 24 Y HN 0.167 nan 8.280 nan 0.000 0.487 25 Y N 2.243 122.588 120.300 0.075 0.000 2.605 25 Y HA 0.210 4.760 4.550 0.000 0.000 0.336 25 Y C 0.617 176.441 175.900 -0.125 0.000 1.111 25 Y CA -0.308 57.774 58.100 -0.030 0.000 1.422 25 Y CB -0.097 38.371 38.460 0.014 0.000 1.193 25 Y HN 0.556 nan 8.280 nan 0.000 0.526 26 T N 4.524 118.976 114.554 -0.171 0.000 2.887 26 T HA 0.773 5.123 4.350 0.000 0.000 0.292 26 T C -1.003 173.412 174.700 -0.476 0.000 1.087 26 T CA -0.697 61.161 62.100 -0.403 0.000 1.009 26 T CB 2.286 70.726 68.868 -0.714 0.000 1.203 26 T HN 0.488 nan 8.240 nan 0.000 0.518 27 I N -1.116 119.347 120.570 -0.180 0.000 3.229 27 I HA 0.554 4.724 4.170 0.000 0.000 0.313 27 I C 0.789 177.049 176.117 0.238 0.000 1.317 27 I CA 0.277 61.628 61.300 0.085 0.000 0.940 27 I CB 1.424 39.486 38.000 0.103 0.000 1.315 27 I HN 0.865 nan 8.210 nan 0.000 0.484 28 G N 3.019 111.965 108.800 0.243 0.000 2.660 28 G HA2 -0.299 3.661 3.960 0.000 0.000 0.321 28 G HA3 -0.299 3.661 3.960 0.000 0.000 0.321 28 G C 0.118 175.113 174.900 0.159 0.000 1.246 28 G CA 0.693 45.892 45.100 0.166 0.000 1.000 28 G HN 0.774 nan 8.290 nan 0.000 0.550 29 I N 2.379 122.992 120.570 0.071 0.000 2.448 29 I HA 0.473 4.643 4.170 0.000 0.000 0.284 29 I C 1.377 177.559 176.117 0.107 0.000 1.135 29 I CA 0.581 61.832 61.300 -0.081 0.000 1.207 29 I CB 0.053 37.702 38.000 -0.586 0.000 1.548 29 I HN 1.671 nan 8.210 nan 0.000 0.543 30 G N 2.761 111.709 108.800 0.247 0.000 2.143 30 G HA2 -0.338 3.622 3.960 0.000 0.000 0.249 30 G HA3 -0.338 3.622 3.960 0.000 0.000 0.249 30 G C 0.263 175.293 174.900 0.217 0.000 0.981 30 G CA -0.045 45.249 45.100 0.324 0.000 0.665 30 G HN 0.741 nan 8.290 nan 0.000 0.528 31 H N 0.070 119.215 119.070 0.125 0.000 3.160 31 H HA 0.465 5.021 4.556 0.000 0.000 0.257 31 H C 0.862 176.166 175.328 -0.041 0.000 1.140 31 H CA -0.420 55.655 56.048 0.045 0.000 1.492 31 H CB 0.086 29.884 29.762 0.060 0.000 1.529 31 H HN 0.389 nan 8.280 nan 0.000 0.490 32 L N 5.678 126.514 121.223 -0.645 0.000 2.534 32 L HA 0.004 4.344 4.340 0.000 0.000 0.271 32 L C 0.177 176.770 176.870 -0.461 0.000 1.178 32 L CA 0.408 54.978 54.840 -0.451 0.000 0.907 32 L CB 0.284 42.124 42.059 -0.364 0.000 1.164 32 L HN 0.821 nan 8.230 nan 0.000 0.482 33 L N 3.215 124.348 121.223 -0.150 0.000 2.189 33 L HA 0.212 4.552 4.340 0.000 0.000 0.199 33 L C 0.942 177.813 176.870 0.002 0.000 1.074 33 L CA 0.841 55.678 54.840 -0.005 0.000 0.783 33 L CB 0.111 42.212 42.059 0.070 0.000 0.955 33 L HN 0.787 nan 8.230 nan 0.000 0.460 34 T N -2.793 111.788 114.554 0.045 0.000 2.739 34 T HA 0.213 4.563 4.350 0.000 0.000 0.303 34 T C -0.230 174.494 174.700 0.040 0.000 1.389 34 T CA -0.623 61.507 62.100 0.051 0.000 1.001 34 T CB 1.750 70.705 68.868 0.145 0.000 1.436 34 T HN -0.089 nan 8.240 nan 0.000 0.500 35 K N 0.405 120.817 120.400 0.020 0.000 2.367 35 K HA 0.237 4.557 4.320 0.000 0.000 0.195 35 K C 0.923 177.632 176.600 0.182 0.000 1.060 35 K CA -0.007 56.317 56.287 0.061 0.000 1.022 35 K CB 0.466 32.869 32.500 -0.163 0.000 0.894 35 K HN 0.576 nan 8.250 nan 0.000 0.540 36 S N 1.561 117.342 115.700 0.135 0.000 2.576 36 S HA 0.081 4.551 4.470 0.000 0.000 0.272 36 S C -1.879 172.793 174.600 0.119 0.000 1.352 36 S CA -0.968 57.310 58.200 0.129 0.000 1.021 36 S CB 0.759 64.047 63.200 0.147 0.000 0.887 36 S HN -0.056 nan 8.310 nan 0.000 0.542 37 P HA 0.176 nan 4.420 nan 0.000 0.252 37 P C 0.067 177.510 177.300 0.237 0.000 1.218 37 P CA 0.017 63.129 63.100 0.020 0.000 0.807 37 P CB 0.056 31.753 31.700 -0.006 0.000 1.072 38 S N 0.997 116.855 115.700 0.263 0.000 2.414 38 S HA 0.113 4.583 4.470 0.000 0.000 0.290 38 S C 1.109 175.914 174.600 0.341 0.000 1.160 38 S CA -0.581 57.777 58.200 0.264 0.000 1.069 38 S CB -0.544 62.745 63.200 0.148 0.000 1.012 38 S HN -0.062 nan 8.310 nan 0.000 0.510 39 L N 5.699 127.094 121.223 0.287 0.000 2.447 39 L HA -0.022 4.318 4.340 0.000 0.000 0.225 39 L C 1.706 178.472 176.870 -0.174 0.000 1.148 39 L CA 1.620 56.266 54.840 -0.323 0.000 0.808 39 L CB -0.380 41.515 42.059 -0.274 0.000 0.928 39 L HN 0.582 nan 8.230 nan 0.000 0.448 40 N N -0.446 118.252 118.700 -0.003 0.000 2.333 40 N HA 0.028 4.768 4.740 0.000 0.000 0.178 40 N C 1.782 177.339 175.510 0.078 0.000 1.018 40 N CA 1.145 54.208 53.050 0.021 0.000 0.882 40 N CB -0.025 38.480 38.487 0.031 0.000 0.984 40 N HN 0.514 nan 8.380 nan 0.000 0.434 41 A N 0.712 123.598 122.820 0.111 0.000 1.872 41 A HA 0.126 4.447 4.320 0.000 0.000 0.214 41 A C 2.295 179.971 177.584 0.152 0.000 1.187 41 A CA 1.644 53.787 52.037 0.176 0.000 0.614 41 A CB -0.966 18.139 19.000 0.175 0.000 0.826 41 A HN 0.255 nan 8.150 nan 0.000 0.442 42 A N -0.121 122.748 122.820 0.082 0.000 1.948 42 A HA -0.240 4.080 4.320 0.000 0.000 0.220 42 A C 2.111 179.679 177.584 -0.026 0.000 1.177 42 A CA 2.127 54.168 52.037 0.006 0.000 0.636 42 A CB -0.460 18.362 19.000 -0.297 0.000 0.815 42 A HN 0.562 nan 8.150 nan 0.000 0.449 43 K N -1.541 118.844 120.400 -0.026 0.000 2.025 43 K HA -0.142 4.178 4.320 0.000 0.000 0.207 43 K C 1.972 178.639 176.600 0.111 0.000 1.049 43 K CA 1.316 57.614 56.287 0.019 0.000 0.933 43 K CB -0.297 32.218 32.500 0.025 0.000 0.714 43 K HN 0.815 nan 8.250 nan 0.000 0.438 44 W N 2.101 123.388 121.300 -0.023 0.000 2.374 44 W HA -0.201 4.459 4.660 0.001 0.000 0.288 44 W C 1.164 177.685 176.519 0.003 0.000 1.218 44 W CA 1.004 58.344 57.345 -0.007 0.000 1.245 44 W CB 0.225 29.683 29.460 -0.002 0.000 1.126 44 W HN 0.068 nan 8.180 nan 0.000 0.545 45 E N 0.937 121.051 120.200 -0.143 0.000 2.110 45 E HA -0.207 4.143 4.350 0.000 0.000 0.193 45 E C 1.995 178.473 176.600 -0.204 0.000 0.988 45 E CA 1.127 57.394 56.400 -0.222 0.000 0.804 45 E CB -0.830 28.846 29.700 -0.041 0.000 0.745 45 E HN 0.333 nan 8.360 nan 0.000 0.458 46 L N 1.712 122.862 121.223 -0.121 0.000 1.950 46 L HA -0.163 4.177 4.340 0.000 0.000 0.210 46 L C 1.489 178.266 176.870 -0.154 0.000 1.079 46 L CA 2.059 56.842 54.840 -0.095 0.000 0.754 46 L CB -0.818 41.218 42.059 -0.039 0.000 0.889 46 L HN -0.086 nan 8.230 nan 0.000 0.433 47 D N -0.325 119.995 120.400 -0.134 0.000 2.203 47 D HA -0.227 4.413 4.640 0.000 0.000 0.199 47 D C 2.173 178.301 176.300 -0.288 0.000 0.997 47 D CA 1.279 55.200 54.000 -0.131 0.000 0.863 47 D CB -0.111 40.699 40.800 0.017 0.000 0.928 47 D HN 0.361 nan 8.370 nan 0.000 0.458 48 K N -0.168 119.912 120.400 -0.534 0.000 2.062 48 K HA 0.018 4.338 4.320 0.000 0.000 0.205 48 K C 2.028 178.451 176.600 -0.295 0.000 1.051 48 K CA 0.972 56.926 56.287 -0.556 0.000 0.941 48 K CB 0.007 32.060 32.500 -0.745 0.000 0.719 48 K HN 0.082 nan 8.250 nan 0.000 0.440 49 A N 1.024 123.697 122.820 -0.245 0.000 1.929 49 A HA -0.116 4.204 4.320 0.000 0.000 0.216 49 A C 1.893 179.385 177.584 -0.154 0.000 1.176 49 A CA 1.096 53.021 52.037 -0.186 0.000 0.628 49 A CB -0.234 18.645 19.000 -0.202 0.000 0.816 49 A HN 0.098 nan 8.150 nan 0.000 0.444 50 I N -0.990 119.498 120.570 -0.137 0.000 2.277 50 I HA 0.109 4.279 4.170 0.000 0.000 0.243 50 I C 1.681 177.752 176.117 -0.077 0.000 1.094 50 I CA 1.129 62.373 61.300 -0.094 0.000 1.393 50 I CB -1.579 36.379 38.000 -0.070 0.000 1.078 50 I HN 0.574 nan 8.210 nan 0.000 0.417 51 G N 2.264 111.012 108.800 -0.087 0.000 2.600 51 G HA2 -0.156 3.804 3.960 0.000 0.000 0.251 51 G HA3 -0.156 3.804 3.960 0.000 0.000 0.251 51 G C 0.158 175.039 174.900 -0.031 0.000 1.142 51 G CA 0.178 45.240 45.100 -0.064 0.000 0.994 51 G HN 0.721 nan 8.290 nan 0.000 0.511 52 R N -1.954 118.533 120.500 -0.023 0.000 3.343 52 R HA 0.334 4.674 4.340 0.000 0.000 0.282 52 R C -1.031 175.280 176.300 0.019 0.000 0.974 52 R CA -0.510 55.593 56.100 0.005 0.000 0.857 52 R CB -0.361 29.939 30.300 -0.001 0.000 1.322 52 R HN 0.360 nan 8.270 nan 0.000 0.537 53 N N 0.104 118.829 118.700 0.042 0.000 2.444 53 N HA 0.241 4.981 4.740 0.000 0.000 0.271 53 N C 0.160 175.691 175.510 0.034 0.000 1.069 53 N CA -0.194 52.891 53.050 0.058 0.000 0.965 53 N CB 1.815 40.347 38.487 0.075 0.000 1.092 53 N HN 0.808 nan 8.380 nan 0.000 0.476 54 T N -1.962 112.611 114.554 0.031 0.000 3.010 54 T HA 0.170 4.520 4.350 0.000 0.000 0.257 54 T C 0.596 175.308 174.700 0.020 0.000 1.020 54 T CA -0.416 61.695 62.100 0.018 0.000 0.938 54 T CB -0.374 68.497 68.868 0.005 0.000 1.049 54 T HN 0.503 nan 8.240 nan 0.000 0.522 55 N N 1.555 120.272 118.700 0.029 0.000 2.701 55 N HA -0.172 4.568 4.740 0.000 0.000 0.250 55 N C 0.999 176.517 175.510 0.014 0.000 1.046 55 N CA 1.299 54.362 53.050 0.023 0.000 0.733 55 N CB -1.522 36.976 38.487 0.019 0.000 0.973 55 N HN 1.055 nan 8.380 nan 0.000 0.541 56 G N -2.623 106.184 108.800 0.011 0.000 2.179 56 G HA2 -0.260 3.700 3.960 0.000 0.000 0.257 56 G HA3 -0.260 3.700 3.960 0.000 0.000 0.257 56 G C -0.102 174.807 174.900 0.014 0.000 1.010 56 G CA 0.452 45.553 45.100 0.002 0.000 0.736 56 G HN 0.679 nan 8.290 nan 0.000 0.513 57 V N 1.116 121.040 119.914 0.016 0.000 2.531 57 V HA 0.779 4.899 4.120 0.000 0.000 0.301 57 V C 0.476 176.580 176.094 0.017 0.000 1.034 57 V CA -0.402 61.911 62.300 0.021 0.000 0.865 57 V CB 1.697 33.532 31.823 0.019 0.000 0.995 57 V HN 0.724 nan 8.190 nan 0.000 0.424 58 I N 1.567 122.150 120.570 0.022 0.000 3.206 58 I HA 0.954 5.124 4.170 0.000 0.000 0.313 58 I C 0.169 176.296 176.117 0.016 0.000 1.103 58 I CA -0.564 60.745 61.300 0.015 0.000 0.985 58 I CB 2.665 40.673 38.000 0.013 0.000 1.240 58 I HN 0.626 nan 8.210 nan 0.000 0.464 59 T N -0.964 113.597 114.554 0.011 0.000 2.943 59 T HA 0.390 4.740 4.350 0.000 0.000 0.284 59 T C 0.638 175.347 174.700 0.015 0.000 1.015 59 T CA -0.646 61.461 62.100 0.010 0.000 1.042 59 T CB 1.907 70.778 68.868 0.005 0.000 1.055 59 T HN 0.837 nan 8.240 nan 0.000 0.500 60 K N 0.665 121.073 120.400 0.013 0.000 2.074 60 K HA -0.198 4.123 4.320 0.000 0.000 0.209 60 K C 1.498 178.111 176.600 0.023 0.000 1.048 60 K CA 2.068 58.365 56.287 0.017 0.000 0.926 60 K CB -0.526 31.980 32.500 0.010 0.000 0.713 60 K HN 0.703 nan 8.250 nan 0.000 0.444 61 D N -0.068 120.339 120.400 0.013 0.000 2.104 61 D HA -0.143 4.497 4.640 0.000 0.000 0.194 61 D C 1.650 177.958 176.300 0.014 0.000 0.994 61 D CA 1.505 55.511 54.000 0.009 0.000 0.830 61 D CB 0.056 40.856 40.800 0.000 0.000 0.959 61 D HN 0.371 nan 8.370 nan 0.000 0.452 62 E N 0.178 120.384 120.200 0.010 0.000 2.046 62 E HA -0.071 4.279 4.350 0.000 0.000 0.190 62 E C 2.138 178.750 176.600 0.020 0.000 0.982 62 E CA 0.878 57.280 56.400 0.003 0.000 0.800 62 E CB -0.103 29.591 29.700 -0.009 0.000 0.756 62 E HN 0.217 nan 8.360 nan 0.000 0.449 63 A N 1.705 124.547 122.820 0.037 0.000 1.908 63 A HA -0.233 4.087 4.320 0.000 0.000 0.218 63 A C 2.000 179.665 177.584 0.135 0.000 1.181 63 A CA 1.392 53.468 52.037 0.066 0.000 0.627 63 A CB -0.358 18.676 19.000 0.057 0.000 0.818 63 A HN 0.077 nan 8.150 nan 0.000 0.445 64 E N -0.360 119.918 120.200 0.129 0.000 2.204 64 E HA -0.161 4.189 4.350 0.000 0.000 0.194 64 E C 1.945 178.641 176.600 0.160 0.000 0.989 64 E CA 1.295 57.810 56.400 0.192 0.000 0.824 64 E CB -0.148 29.612 29.700 0.099 0.000 0.756 64 E HN 0.800 nan 8.360 nan 0.000 0.477 65 K N 0.669 121.124 120.400 0.091 0.000 2.284 65 K HA 0.036 4.356 4.320 0.000 0.000 0.198 65 K C 2.027 178.671 176.600 0.073 0.000 1.048 65 K CA 0.142 56.460 56.287 0.051 0.000 0.987 65 K CB 0.113 32.618 32.500 0.009 0.000 0.800 65 K HN 0.116 nan 8.250 nan 0.000 0.486 66 L N 0.764 122.038 121.223 0.084 0.000 2.179 66 L HA -0.075 4.265 4.340 0.000 0.000 0.208 66 L C 2.374 179.383 176.870 0.231 0.000 1.096 66 L CA 0.667 55.542 54.840 0.058 0.000 0.779 66 L CB -0.370 41.671 42.059 -0.030 0.000 0.922 66 L HN 0.142 nan 8.230 nan 0.000 0.443 67 F N 1.286 121.313 119.950 0.129 0.000 2.134 67 F HA -0.259 4.268 4.527 0.000 0.000 0.299 67 F C 2.312 178.296 175.800 0.307 0.000 1.097 67 F CA 1.703 59.844 58.000 0.235 0.000 1.264 67 F CB -0.807 38.319 39.000 0.211 0.000 1.001 67 F HN 0.210 nan 8.300 nan 0.000 0.479 68 N N -0.118 118.707 118.700 0.208 0.000 2.166 68 N HA -0.217 4.523 4.740 0.000 0.000 0.186 68 N C 1.714 177.313 175.510 0.148 0.000 1.019 68 N CA 1.318 54.459 53.050 0.150 0.000 0.856 68 N CB -0.031 38.472 38.487 0.028 0.000 0.993 68 N HN 0.524 nan 8.380 nan 0.000 0.426 69 Q N 0.322 120.201 119.800 0.133 0.000 2.046 69 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 69 Q C 1.349 177.419 176.000 0.115 0.000 0.975 69 Q CA 1.200 57.062 55.803 0.097 0.000 0.836 69 Q CB -0.162 28.613 28.738 0.062 0.000 0.896 69 Q HN 0.304 nan 8.270 nan 0.000 0.428 70 D N 0.728 121.245 120.400 0.195 0.000 2.126 70 D HA -0.167 4.473 4.640 0.000 0.000 0.190 70 D C 2.046 178.458 176.300 0.187 0.000 1.001 70 D CA 1.220 55.343 54.000 0.204 0.000 0.841 70 D CB -0.368 40.681 40.800 0.416 0.000 0.949 70 D HN 0.022 nan 8.370 nan 0.000 0.446 71 V N 0.724 120.784 119.914 0.244 0.000 2.255 71 V HA -0.294 3.826 4.120 0.000 0.000 0.247 71 V C 2.158 178.262 176.094 0.015 0.000 1.051 71 V CA 2.283 64.641 62.300 0.095 0.000 1.018 71 V CB -0.631 31.052 31.823 -0.233 0.000 0.641 71 V HN 0.217 nan 8.190 nan 0.000 0.445 72 D N -0.030 120.386 120.400 0.026 0.000 2.149 72 D HA -0.187 4.453 4.640 0.000 0.000 0.198 72 D C 2.051 178.349 176.300 -0.003 0.000 0.990 72 D CA 1.547 55.556 54.000 0.014 0.000 0.839 72 D CB -0.179 40.646 40.800 0.041 0.000 0.948 72 D HN 0.405 nan 8.370 nan 0.000 0.460 73 A N 0.548 123.372 122.820 0.006 0.000 1.908 73 A HA -0.015 4.305 4.320 0.000 0.000 0.218 73 A C 2.422 179.980 177.584 -0.044 0.000 1.181 73 A CA 2.289 54.315 52.037 -0.019 0.000 0.627 73 A CB -1.266 17.722 19.000 -0.020 0.000 0.818 73 A HN 0.382 nan 8.150 nan 0.000 0.445 74 A N -0.429 122.370 122.820 -0.035 0.000 1.841 74 A HA -0.088 4.232 4.320 0.000 0.000 0.216 74 A C 2.216 179.746 177.584 -0.091 0.000 1.199 74 A CA 2.088 54.095 52.037 -0.050 0.000 0.621 74 A CB -1.302 17.720 19.000 0.037 0.000 0.835 74 A HN 0.530 nan 8.150 nan 0.000 0.445 75 V N 0.082 119.938 119.914 -0.097 0.000 2.317 75 V HA -0.376 3.745 4.120 0.000 0.000 0.251 75 V C 2.684 178.694 176.094 -0.139 0.000 1.065 75 V CA 2.596 64.803 62.300 -0.155 0.000 1.049 75 V CB -0.945 30.815 31.823 -0.105 0.000 0.651 75 V HN 0.541 nan 8.190 nan 0.000 0.450 76 R N -0.050 120.403 120.500 -0.079 0.000 2.070 76 R HA -0.113 4.227 4.340 0.000 0.000 0.232 76 R C 2.575 178.835 176.300 -0.065 0.000 1.138 76 R CA 1.640 57.707 56.100 -0.055 0.000 0.936 76 R CB -1.132 29.147 30.300 -0.035 0.000 0.839 76 R HN 0.582 nan 8.270 nan 0.000 0.429 77 G N 1.156 109.913 108.800 -0.071 0.000 2.503 77 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 77 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 77 G C 1.441 176.292 174.900 -0.081 0.000 1.131 77 G CA 1.068 46.127 45.100 -0.070 0.000 0.756 77 G HN 0.206 nan 8.290 nan 0.000 0.572 78 I N 0.245 120.738 120.570 -0.129 0.000 2.179 78 I HA -0.132 4.038 4.170 0.000 0.000 0.242 78 I C 2.741 178.804 176.117 -0.089 0.000 1.088 78 I CA 0.705 61.915 61.300 -0.150 0.000 1.357 78 I CB -0.190 37.621 38.000 -0.315 0.000 1.051 78 I HN 0.130 nan 8.210 nan 0.000 0.409 79 L N 0.188 121.361 121.223 -0.083 0.000 2.079 79 L HA -0.229 4.112 4.340 0.000 0.000 0.210 79 L C 2.606 179.476 176.870 0.001 0.000 1.081 79 L CA 1.501 56.339 54.840 -0.003 0.000 0.752 79 L CB -0.639 41.426 42.059 0.011 0.000 0.896 79 L HN 0.261 nan 8.230 nan 0.000 0.433 80 R N -0.433 120.056 120.500 -0.018 0.000 2.236 80 R HA -0.026 4.314 4.340 0.000 0.000 0.208 80 R C 0.979 177.273 176.300 -0.009 0.000 1.036 80 R CA -0.020 56.073 56.100 -0.011 0.000 1.001 80 R CB -0.355 29.935 30.300 -0.016 0.000 0.896 80 R HN 0.336 nan 8.270 nan 0.000 0.464 81 N N 0.882 119.573 118.700 -0.015 0.000 2.529 81 N HA 0.044 4.784 4.740 0.000 0.000 0.278 81 N C 0.464 175.978 175.510 0.007 0.000 1.146 81 N CA 0.279 53.325 53.050 -0.008 0.000 0.980 81 N CB 1.608 40.086 38.487 -0.014 0.000 1.124 81 N HN 0.016 nan 8.380 nan 0.000 0.458 82 A N 4.083 126.907 122.820 0.007 0.000 1.929 82 A HA -0.072 4.248 4.320 0.000 0.000 0.216 82 A C 1.859 179.453 177.584 0.017 0.000 1.176 82 A CA 1.174 53.218 52.037 0.012 0.000 0.628 82 A CB -0.096 18.909 19.000 0.009 0.000 0.816 82 A HN 0.702 nan 8.150 nan 0.000 0.444 83 K N -0.073 120.336 120.400 0.015 0.000 2.076 83 K HA 0.161 4.482 4.320 0.000 0.000 0.204 83 K C 1.684 178.300 176.600 0.027 0.000 1.051 83 K CA 0.968 57.267 56.287 0.019 0.000 0.949 83 K CB -0.406 32.105 32.500 0.019 0.000 0.726 83 K HN 0.476 nan 8.250 nan 0.000 0.443 84 L N 0.376 121.615 121.223 0.026 0.000 2.127 84 L HA 0.021 4.361 4.340 0.000 0.000 0.203 84 L C 2.359 179.281 176.870 0.087 0.000 1.080 84 L CA 0.793 55.657 54.840 0.041 0.000 0.768 84 L CB -0.346 41.715 42.059 0.003 0.000 0.924 84 L HN 0.099 nan 8.230 nan 0.000 0.444 85 K N 0.415 120.860 120.400 0.075 0.000 2.077 85 K HA -0.219 4.102 4.320 0.000 0.000 0.213 85 K C -0.595 176.080 176.600 0.124 0.000 1.051 85 K CA 1.987 58.342 56.287 0.113 0.000 0.929 85 K CB -0.793 31.753 32.500 0.078 0.000 0.715 85 K HN 0.202 nan 8.250 nan 0.000 0.451 86 P HA -0.073 nan 4.420 nan 0.000 0.218 86 P C 1.502 178.841 177.300 0.064 0.000 1.152 86 P CA 0.892 64.027 63.100 0.058 0.000 0.826 86 P CB 0.048 31.770 31.700 0.037 0.000 0.790 87 V N -1.051 118.913 119.914 0.084 0.000 2.379 87 V HA -0.231 3.889 4.120 0.000 0.000 0.245 87 V C 2.482 178.656 176.094 0.134 0.000 1.044 87 V CA 1.549 63.903 62.300 0.090 0.000 1.036 87 V CB -1.439 30.433 31.823 0.082 0.000 0.664 87 V HN -0.010 nan 8.190 nan 0.000 0.453 88 Y N 1.366 121.688 120.300 0.037 0.000 2.242 88 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 88 Y C 2.326 178.250 175.900 0.040 0.000 1.137 88 Y CA 1.609 59.735 58.100 0.043 0.000 1.181 88 Y CB -0.396 38.082 38.460 0.030 0.000 0.989 88 Y HN 0.298 nan 8.280 nan 0.000 0.527 89 D N -0.542 119.847 120.400 -0.018 0.000 2.116 89 D HA -0.211 4.429 4.640 0.000 0.000 0.193 89 D C 2.449 178.694 176.300 -0.092 0.000 0.998 89 D CA 2.010 55.962 54.000 -0.079 0.000 0.836 89 D CB -0.550 40.251 40.800 0.002 0.000 0.951 89 D HN 0.495 nan 8.370 nan 0.000 0.449 90 S N -0.378 115.306 115.700 -0.027 0.000 2.423 90 S HA -0.053 4.417 4.470 0.000 0.000 0.231 90 S C 1.283 175.897 174.600 0.023 0.000 1.014 90 S CA 0.111 58.316 58.200 0.008 0.000 0.965 90 S CB -0.340 62.884 63.200 0.041 0.000 0.785 90 S HN 0.116 nan 8.310 nan 0.000 0.495 91 L N 2.372 123.587 121.223 -0.013 0.000 2.482 91 L HA 0.319 4.659 4.340 0.000 0.000 0.242 91 L C 0.705 177.539 176.870 -0.060 0.000 1.210 91 L CA -0.651 54.196 54.840 0.011 0.000 0.819 91 L CB 0.177 42.256 42.059 0.034 0.000 1.203 91 L HN 0.392 nan 8.230 nan 0.000 0.495 92 D N -0.173 120.187 120.400 -0.068 0.000 0.000 92 D HA 0.241 4.881 4.640 0.000 0.000 0.000 92 D C 0.526 176.761 176.300 -0.109 0.000 0.000 92 D CA -0.388 53.558 54.000 -0.089 0.000 0.000 92 D CB 1.264 42.004 40.800 -0.099 0.000 0.000 92 D HN 0.498 nan 8.370 nan 0.000 0.000 93 A N -0.269 122.500 122.820 -0.085 0.000 2.125 93 A HA -0.005 4.315 4.320 0.000 0.000 0.219 93 A C 1.919 179.455 177.584 -0.079 0.000 1.156 93 A CA 0.973 52.983 52.037 -0.045 0.000 0.671 93 A CB -0.488 18.520 19.000 0.014 0.000 0.794 93 A HN 0.344 nan 8.150 nan 0.000 0.459 94 V N -0.236 119.544 119.914 -0.222 0.000 2.922 94 V HA -0.105 4.015 4.120 0.000 0.000 0.242 94 V C 2.327 178.148 176.094 -0.456 0.000 1.094 94 V CA 1.296 63.293 62.300 -0.505 0.000 1.106 94 V CB -0.509 30.831 31.823 -0.805 0.000 0.799 94 V HN 0.673 nan 8.190 nan 0.000 0.474 95 R N 0.807 121.135 120.500 -0.287 0.000 2.189 95 R HA -0.037 4.303 4.340 0.000 0.000 0.223 95 R C 2.188 178.506 176.300 0.029 0.000 1.092 95 R CA 0.990 57.005 56.100 -0.142 0.000 0.989 95 R CB -0.433 29.847 30.300 -0.034 0.000 0.876 95 R HN 0.421 nan 8.270 nan 0.000 0.457 96 R N 1.090 121.606 120.500 0.027 0.000 2.090 96 R HA 0.067 4.407 4.340 0.000 0.000 0.228 96 R C 2.470 178.845 176.300 0.125 0.000 1.110 96 R CA 1.090 57.315 56.100 0.208 0.000 0.973 96 R CB -0.385 30.072 30.300 0.261 0.000 0.869 96 R HN 0.253 nan 8.270 nan 0.000 0.440 97 A N 1.914 124.727 122.820 -0.011 0.000 1.865 97 A HA -0.184 4.136 4.320 0.000 0.000 0.217 97 A C 2.466 179.968 177.584 -0.135 0.000 1.191 97 A CA 1.922 53.937 52.037 -0.037 0.000 0.623 97 A CB -0.834 18.157 19.000 -0.015 0.000 0.826 97 A HN 0.386 nan 8.150 nan 0.000 0.444 98 A N -0.897 121.738 122.820 -0.308 0.000 1.948 98 A HA -0.100 4.220 4.320 0.000 0.000 0.220 98 A C 2.169 179.521 177.584 -0.387 0.000 1.177 98 A CA 1.892 53.607 52.037 -0.537 0.000 0.636 98 A CB -0.604 17.764 19.000 -1.054 0.000 0.815 98 A HN 0.631 nan 8.150 nan 0.000 0.449 99 L N -0.110 121.091 121.223 -0.035 0.000 2.027 99 L HA -0.065 4.275 4.340 0.000 0.000 0.206 99 L C 2.295 179.181 176.870 0.027 0.000 1.074 99 L CA 1.616 56.577 54.840 0.202 0.000 0.745 99 L CB -0.365 41.870 42.059 0.293 0.000 0.898 99 L HN 0.447 nan 8.230 nan 0.000 0.433 100 I N -0.313 120.253 120.570 -0.007 0.000 2.248 100 I HA -0.348 3.822 4.170 0.000 0.000 0.248 100 I C 2.352 178.469 176.117 -0.001 0.000 1.107 100 I CA 1.435 62.707 61.300 -0.046 0.000 1.373 100 I CB -0.644 37.313 38.000 -0.071 0.000 1.055 100 I HN 0.460 nan 8.210 nan 0.000 0.418 101 N N 1.195 119.878 118.700 -0.029 0.000 2.069 101 N HA -0.198 4.542 4.740 0.000 0.000 0.191 101 N C 1.965 177.501 175.510 0.042 0.000 1.031 101 N CA 1.686 54.736 53.050 -0.001 0.000 0.852 101 N CB -0.085 38.395 38.487 -0.011 0.000 1.018 101 N HN 0.298 nan 8.380 nan 0.000 0.423 102 M N 0.040 119.614 119.600 -0.042 0.000 2.086 102 M HA -0.146 4.334 4.480 0.000 0.000 0.261 102 M C 2.244 178.457 176.300 -0.146 0.000 1.067 102 M CA 1.170 56.356 55.300 -0.190 0.000 1.116 102 M CB -0.293 32.115 32.600 -0.320 0.000 1.348 102 M HN -0.044 nan 8.290 nan 0.000 0.407 103 V N -0.110 119.755 119.914 -0.083 0.000 2.407 103 V HA -0.272 3.848 4.120 0.000 0.000 0.248 103 V C 2.100 178.193 176.094 -0.003 0.000 1.055 103 V CA 1.789 64.048 62.300 -0.068 0.000 1.049 103 V CB -0.761 31.022 31.823 -0.067 0.000 0.662 103 V HN 0.337 nan 8.190 nan 0.000 0.455 104 F N 0.766 120.667 119.950 -0.081 0.000 2.075 104 F HA -0.243 4.284 4.527 0.000 0.000 0.297 104 F C 2.651 178.437 175.800 -0.023 0.000 1.113 104 F CA 2.433 60.411 58.000 -0.038 0.000 1.218 104 F CB -0.405 38.594 39.000 -0.002 0.000 0.984 104 F HN 0.131 nan 8.300 nan 0.000 0.472 105 Q N -0.228 119.782 119.800 0.350 0.000 2.050 105 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 105 Q C 1.735 177.782 176.000 0.077 0.000 0.980 105 Q CA 2.303 58.251 55.803 0.242 0.000 0.840 105 Q CB -0.110 28.741 28.738 0.188 0.000 0.898 105 Q HN 0.528 nan 8.270 nan 0.000 0.424 106 M N -0.955 118.631 119.600 -0.023 0.000 2.308 106 M HA 0.325 4.805 4.480 0.000 0.000 0.269 106 M C 0.422 176.685 176.300 -0.062 0.000 1.040 106 M CA 0.357 55.629 55.300 -0.046 0.000 1.024 106 M CB 1.784 34.330 32.600 -0.091 0.000 1.465 106 M HN 0.278 nan 8.290 nan 0.000 0.517 107 G N 1.112 109.861 108.800 -0.085 0.000 2.707 107 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 107 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 107 G C -0.132 174.723 174.900 -0.075 0.000 1.315 107 G CA -0.326 44.719 45.100 -0.092 0.000 0.832 107 G HN 0.359 nan 8.290 nan 0.000 0.573 108 E N -0.696 119.463 120.200 -0.069 0.000 2.023 108 E HA -0.130 4.220 4.350 0.000 0.000 0.196 108 E C 2.807 179.389 176.600 -0.030 0.000 1.003 108 E CA 2.036 58.403 56.400 -0.055 0.000 0.809 108 E CB -0.198 29.472 29.700 -0.050 0.000 0.755 108 E HN 0.600 nan 8.360 nan 0.000 0.449 109 T N -0.207 114.336 114.554 -0.019 0.000 2.597 109 T HA -0.212 4.138 4.350 0.000 0.000 0.267 109 T C 1.778 176.501 174.700 0.037 0.000 1.053 109 T CA 1.481 63.584 62.100 0.005 0.000 1.165 109 T CB -0.817 68.052 68.868 0.000 0.000 0.863 109 T HN 0.423 nan 8.240 nan 0.000 0.427 110 G N 0.496 109.319 108.800 0.039 0.000 2.462 110 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 110 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 110 G C 1.638 176.653 174.900 0.193 0.000 1.121 110 G CA 0.958 46.124 45.100 0.109 0.000 0.758 110 G HN 0.477 nan 8.290 nan 0.000 0.559 111 V N 0.929 120.860 119.914 0.027 0.000 2.591 111 V HA 0.066 4.186 4.120 0.000 0.000 0.249 111 V C 3.068 179.206 176.094 0.074 0.000 1.053 111 V CA 1.533 63.784 62.300 -0.080 0.000 1.068 111 V CB -0.306 31.403 31.823 -0.191 0.000 0.689 111 V HN 0.425 nan 8.190 nan 0.000 0.462 112 A N 0.537 123.402 122.820 0.075 0.000 2.206 112 A HA 0.140 4.460 4.320 0.000 0.000 0.211 112 A C 2.213 179.869 177.584 0.120 0.000 1.158 112 A CA 1.150 53.233 52.037 0.077 0.000 0.761 112 A CB -0.639 18.382 19.000 0.036 0.000 0.801 112 A HN 0.508 nan 8.150 nan 0.000 0.473 113 G N -1.203 107.708 108.800 0.186 0.000 2.464 113 G HA2 0.015 3.975 3.960 0.000 0.000 0.217 113 G HA3 0.015 3.975 3.960 0.000 0.000 0.217 113 G C 0.666 175.623 174.900 0.095 0.000 1.138 113 G CA 0.214 45.384 45.100 0.116 0.000 0.793 113 G HN 0.417 nan 8.290 nan 0.000 0.539 114 F N 2.166 122.109 119.950 -0.011 0.000 2.712 114 F HA 0.162 4.689 4.527 0.000 0.000 0.297 114 F C 2.257 178.053 175.800 -0.007 0.000 1.278 114 F CA -0.118 57.882 58.000 0.001 0.000 1.441 114 F CB -1.171 37.827 39.000 -0.002 0.000 1.063 114 F HN -0.046 nan 8.300 nan 0.000 0.511 115 T N 0.524 115.144 114.554 0.110 0.000 2.654 115 T HA -0.383 3.968 4.350 0.000 0.000 0.251 115 T C 1.985 176.710 174.700 0.043 0.000 1.163 115 T CA 2.428 64.562 62.100 0.056 0.000 1.136 115 T CB -0.278 68.602 68.868 0.021 0.000 0.839 115 T HN 0.474 nan 8.240 nan 0.000 0.466 116 N N 0.111 118.832 118.700 0.034 0.000 2.396 116 N HA 0.016 4.756 4.740 0.000 0.000 0.180 116 N C 1.961 177.487 175.510 0.028 0.000 1.028 116 N CA 0.829 53.891 53.050 0.019 0.000 0.893 116 N CB -0.076 38.414 38.487 0.005 0.000 0.967 116 N HN 0.341 nan 8.380 nan 0.000 0.440 117 S N 1.149 116.894 115.700 0.076 0.000 2.414 117 S HA 0.144 4.614 4.470 0.000 0.000 0.227 117 S C 2.091 176.690 174.600 -0.001 0.000 1.022 117 S CA 0.202 58.445 58.200 0.072 0.000 0.958 117 S CB 0.091 63.413 63.200 0.204 0.000 0.797 117 S HN 0.240 nan 8.310 nan 0.000 0.493 118 L N 1.194 122.433 121.223 0.026 0.000 2.093 118 L HA -0.044 4.297 4.340 0.000 0.000 0.208 118 L C 2.735 179.589 176.870 -0.027 0.000 1.085 118 L CA 1.176 56.010 54.840 -0.010 0.000 0.755 118 L CB -0.493 41.580 42.059 0.025 0.000 0.904 118 L HN 0.311 nan 8.230 nan 0.000 0.435 119 R N 0.134 120.622 120.500 -0.021 0.000 2.061 119 R HA -0.160 4.180 4.340 0.000 0.000 0.230 119 R C 2.389 178.644 176.300 -0.074 0.000 1.140 119 R CA 1.334 57.411 56.100 -0.038 0.000 0.940 119 R CB -0.090 30.192 30.300 -0.029 0.000 0.839 119 R HN 0.134 nan 8.270 nan 0.000 0.429 120 M N 0.869 120.422 119.600 -0.078 0.000 2.260 120 M HA -0.178 4.302 4.480 0.000 0.000 0.261 120 M C 2.248 178.429 176.300 -0.199 0.000 1.066 120 M CA 1.364 56.589 55.300 -0.126 0.000 1.082 120 M CB -0.736 31.811 32.600 -0.088 0.000 1.388 120 M HN 0.293 nan 8.290 nan 0.000 0.419 121 L N -0.522 120.619 121.223 -0.137 0.000 2.027 121 L HA -0.249 4.091 4.340 0.000 0.000 0.206 121 L C 2.622 179.413 176.870 -0.132 0.000 1.074 121 L CA 1.447 56.225 54.840 -0.104 0.000 0.745 121 L CB -0.632 41.379 42.059 -0.080 0.000 0.898 121 L HN 0.302 nan 8.230 nan 0.000 0.433 122 Q N 0.367 120.115 119.800 -0.086 0.000 2.135 122 Q HA -0.249 4.091 4.340 0.000 0.000 0.204 122 Q C 1.710 177.630 176.000 -0.133 0.000 0.981 122 Q CA 1.631 57.396 55.803 -0.063 0.000 0.856 122 Q CB -0.009 28.703 28.738 -0.044 0.000 0.902 122 Q HN 0.532 nan 8.270 nan 0.000 0.425 123 Q N -0.325 119.353 119.800 -0.203 0.000 2.282 123 Q HA 0.066 4.406 4.340 0.000 0.000 0.205 123 Q C -0.272 175.474 176.000 -0.423 0.000 0.915 123 Q CA 0.115 55.775 55.803 -0.238 0.000 0.949 123 Q CB 0.573 29.202 28.738 -0.182 0.000 1.035 123 Q HN 0.166 nan 8.270 nan 0.000 0.484 124 K N -0.109 119.876 120.400 -0.693 0.000 3.349 124 K HA -0.193 4.127 4.320 0.000 0.000 0.310 124 K C -0.541 175.047 176.600 -1.686 0.000 1.267 124 K CA 0.959 56.394 56.287 -1.420 0.000 0.920 124 K CB -1.756 30.364 32.500 -0.633 0.000 1.240 124 K HN 0.437 nan 8.250 nan 0.000 0.453 125 R N 0.546 120.486 120.500 -0.933 0.000 2.893 125 R HA 0.124 4.464 4.340 0.000 0.000 0.243 125 R C 1.044 177.120 176.300 -0.373 0.000 1.481 125 R CA -0.183 55.577 56.100 -0.567 0.000 1.250 125 R CB -0.446 29.682 30.300 -0.286 0.000 1.213 125 R HN 0.243 nan 8.270 nan 0.000 0.609 126 W N 1.719 123.019 121.300 -0.001 0.000 2.329 126 W HA -0.214 4.446 4.660 0.000 0.000 0.324 126 W C 1.526 178.059 176.519 0.024 0.000 1.222 126 W CA 0.682 58.036 57.345 0.015 0.000 1.270 126 W CB -0.294 29.185 29.460 0.032 0.000 1.167 126 W HN 0.429 nan 8.180 nan 0.000 0.467 127 D N 0.666 121.203 120.400 0.228 0.000 2.126 127 D HA -0.222 4.418 4.640 0.000 0.000 0.190 127 D C 1.727 178.079 176.300 0.088 0.000 1.001 127 D CA 2.132 56.213 54.000 0.135 0.000 0.841 127 D CB -0.709 40.146 40.800 0.091 0.000 0.949 127 D HN 0.437 nan 8.370 nan 0.000 0.446 128 E N 1.083 121.310 120.200 0.044 0.000 2.085 128 E HA -0.168 4.182 4.350 0.000 0.000 0.194 128 E C 2.232 178.853 176.600 0.036 0.000 0.994 128 E CA 1.044 57.454 56.400 0.017 0.000 0.801 128 E CB -0.150 29.535 29.700 -0.026 0.000 0.743 128 E HN 0.233 nan 8.360 nan 0.000 0.453 129 A N 1.872 124.724 122.820 0.054 0.000 1.877 129 A HA -0.130 4.190 4.320 0.000 0.000 0.216 129 A C 2.469 180.123 177.584 0.116 0.000 1.186 129 A CA 1.803 53.880 52.037 0.066 0.000 0.620 129 A CB -0.768 18.269 19.000 0.062 0.000 0.822 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.353 122.556 122.820 0.150 0.000 1.849 130 A HA -0.136 4.184 4.320 0.000 0.000 0.217 130 A C 2.177 179.814 177.584 0.088 0.000 1.202 130 A CA 2.208 54.338 52.037 0.156 0.000 0.629 130 A CB -1.364 17.727 19.000 0.152 0.000 0.834 130 A HN 0.594 nan 8.150 nan 0.000 0.447 131 V N 0.945 120.891 119.914 0.052 0.000 2.439 131 V HA -0.314 3.807 4.120 0.000 0.000 0.253 131 V C 2.263 178.358 176.094 0.001 0.000 1.074 131 V CA 2.312 64.616 62.300 0.008 0.000 1.076 131 V CB -0.900 30.926 31.823 0.006 0.000 0.664 131 V HN 0.612 nan 8.190 nan 0.000 0.461 132 N N -0.811 117.914 118.700 0.042 0.000 2.402 132 N HA 0.092 4.832 4.740 0.000 0.000 0.174 132 N C 1.771 177.353 175.510 0.121 0.000 1.027 132 N CA 0.561 53.644 53.050 0.055 0.000 0.891 132 N CB 0.223 38.743 38.487 0.056 0.000 1.016 132 N HN 0.370 nan 8.380 nan 0.000 0.439 133 L N 1.195 122.538 121.223 0.200 0.000 2.083 133 L HA -0.076 4.264 4.340 0.000 0.000 0.209 133 L C 2.350 179.405 176.870 0.308 0.000 1.083 133 L CA 1.041 56.118 54.840 0.396 0.000 0.752 133 L CB -0.307 42.068 42.059 0.527 0.000 0.899 133 L HN 0.082 nan 8.230 nan 0.000 0.433 134 A N -0.352 122.490 122.820 0.037 0.000 2.125 134 A HA -0.139 4.181 4.320 0.000 0.000 0.219 134 A C 1.311 178.767 177.584 -0.214 0.000 1.156 134 A CA 0.978 52.825 52.037 -0.318 0.000 0.671 134 A CB -0.405 18.204 19.000 -0.652 0.000 0.794 134 A HN 0.324 nan 8.150 nan 0.000 0.459 135 K N 1.526 121.900 120.400 -0.043 0.000 2.765 135 K HA 0.275 4.595 4.320 0.000 0.000 0.246 135 K C -0.595 176.022 176.600 0.029 0.000 1.254 135 K CA 0.151 56.424 56.287 -0.024 0.000 1.219 135 K CB 0.160 32.643 32.500 -0.028 0.000 1.747 135 K HN 0.439 nan 8.250 nan 0.000 0.372 136 S N -0.998 114.768 115.700 0.109 0.000 2.618 136 S HA 0.319 4.789 4.470 0.000 0.000 0.277 136 S C 0.717 175.450 174.600 0.221 0.000 1.138 136 S CA -1.247 57.041 58.200 0.147 0.000 0.844 136 S CB 1.958 65.331 63.200 0.288 0.000 1.127 136 S HN 0.498 nan 8.310 nan 0.000 0.474 137 R N -0.105 120.510 120.500 0.191 0.000 2.081 137 R HA -0.135 4.205 4.340 0.000 0.000 0.235 137 R C 1.807 178.289 176.300 0.303 0.000 1.131 137 R CA 1.702 57.922 56.100 0.200 0.000 0.960 137 R CB -0.621 29.765 30.300 0.143 0.000 0.856 137 R HN 0.740 nan 8.270 nan 0.000 0.436 138 W N 1.189 122.609 121.300 0.198 0.000 2.290 138 W HA -0.352 4.308 4.660 0.000 0.000 0.328 138 W C 1.947 178.596 176.519 0.216 0.000 1.272 138 W CA 2.060 59.551 57.345 0.243 0.000 1.262 138 W CB -1.212 28.485 29.460 0.395 0.000 1.151 138 W HN 0.243 nan 8.180 nan 0.000 0.473 139 Y N 1.414 121.732 120.300 0.032 0.000 2.133 139 Y HA -0.251 4.299 4.550 0.000 0.000 0.287 139 Y C 2.666 178.502 175.900 -0.105 0.000 1.134 139 Y CA 2.805 60.756 58.100 -0.248 0.000 1.133 139 Y CB -1.333 37.025 38.460 -0.170 0.000 0.987 139 Y HN 0.235 nan 8.280 nan 0.000 0.502 140 N N -0.498 118.344 118.700 0.235 0.000 2.205 140 N HA -0.277 4.463 4.740 0.000 0.000 0.186 140 N C 1.589 177.112 175.510 0.021 0.000 1.015 140 N CA 1.602 54.733 53.050 0.136 0.000 0.862 140 N CB -0.117 38.462 38.487 0.154 0.000 0.986 140 N HN 0.622 nan 8.380 nan 0.000 0.429 141 Q N -0.841 118.985 119.800 0.044 0.000 2.089 141 Q HA 0.029 4.369 4.340 0.000 0.000 0.195 141 Q C 0.515 176.501 176.000 -0.023 0.000 0.963 141 Q CA 1.436 57.263 55.803 0.039 0.000 0.834 141 Q CB -0.377 28.428 28.738 0.111 0.000 0.906 141 Q HN 0.293 nan 8.270 nan 0.000 0.452 142 T N -2.692 111.815 114.554 -0.079 0.000 3.466 142 T HA 0.397 4.747 4.350 0.000 0.000 0.297 142 T C -2.367 172.112 174.700 -0.369 0.000 1.640 142 T CA -1.910 60.109 62.100 -0.134 0.000 1.631 142 T CB 1.035 69.914 68.868 0.019 0.000 0.928 142 T HN -0.038 nan 8.240 nan 0.000 0.688 143 P HA -0.142 nan 4.420 nan 0.000 0.217 143 P C 1.367 178.326 177.300 -0.570 0.000 1.150 143 P CA 1.283 63.879 63.100 -0.841 0.000 0.832 143 P CB 0.021 31.274 31.700 -0.744 0.000 0.787 144 N N 0.810 119.308 118.700 -0.336 0.000 2.037 144 N HA -0.233 4.507 4.740 0.000 0.000 0.196 144 N C 1.884 177.271 175.510 -0.205 0.000 1.034 144 N CA 1.709 54.628 53.050 -0.219 0.000 0.861 144 N CB -1.407 36.994 38.487 -0.143 0.000 1.039 144 N HN 0.130 nan 8.380 nan 0.000 0.427 145 R N -0.017 120.376 120.500 -0.178 0.000 2.100 145 R HA 0.222 4.562 4.340 0.000 0.000 0.220 145 R C 1.996 178.218 176.300 -0.130 0.000 1.091 145 R CA 0.884 56.936 56.100 -0.080 0.000 0.986 145 R CB -0.248 30.078 30.300 0.043 0.000 0.888 145 R HN 0.361 nan 8.270 nan 0.000 0.444 146 A N 1.118 123.689 122.820 -0.415 0.000 1.969 146 A HA -0.119 4.201 4.320 0.000 0.000 0.218 146 A C 1.856 179.254 177.584 -0.309 0.000 1.169 146 A CA 1.195 52.782 52.037 -0.750 0.000 0.635 146 A CB -0.145 17.980 19.000 -1.458 0.000 0.810 146 A HN 0.260 nan 8.150 nan 0.000 0.445 147 K N -0.653 119.613 120.400 -0.223 0.000 2.288 147 K HA -0.001 4.319 4.320 0.000 0.000 0.201 147 K C 2.156 178.727 176.600 -0.048 0.000 1.048 147 K CA 0.807 57.070 56.287 -0.040 0.000 0.956 147 K CB -0.049 32.437 32.500 -0.023 0.000 0.746 147 K HN 0.399 nan 8.250 nan 0.000 0.461 148 R N 0.103 120.537 120.500 -0.110 0.000 2.093 148 R HA -0.016 4.324 4.340 0.000 0.000 0.224 148 R C 2.178 178.520 176.300 0.070 0.000 1.101 148 R CA 0.794 56.797 56.100 -0.161 0.000 0.979 148 R CB -0.182 29.805 30.300 -0.522 0.000 0.877 148 R HN -0.019 nan 8.270 nan 0.000 0.441 149 V N 1.394 121.383 119.914 0.125 0.000 2.307 149 V HA -0.206 3.914 4.120 0.000 0.000 0.245 149 V C 2.232 178.390 176.094 0.106 0.000 1.045 149 V CA 1.607 64.004 62.300 0.161 0.000 1.024 149 V CB -0.306 31.724 31.823 0.344 0.000 0.651 149 V HN 0.204 nan 8.190 nan 0.000 0.449 150 I N 0.179 120.869 120.570 0.200 0.000 2.179 150 I HA -0.240 3.930 4.170 0.000 0.000 0.242 150 I C 2.465 178.693 176.117 0.186 0.000 1.088 150 I CA 1.886 63.353 61.300 0.278 0.000 1.357 150 I CB -0.564 37.576 38.000 0.234 0.000 1.051 150 I HN 0.291 nan 8.210 nan 0.000 0.409 151 T N -0.447 114.167 114.554 0.101 0.000 2.929 151 T HA -0.146 4.204 4.350 0.000 0.000 0.271 151 T C 1.831 176.547 174.700 0.028 0.000 1.085 151 T CA 1.648 63.787 62.100 0.065 0.000 1.125 151 T CB -0.291 68.595 68.868 0.030 0.000 0.874 151 T HN 0.374 nan 8.240 nan 0.000 0.494 152 T N 1.398 115.951 114.554 -0.003 0.000 2.809 152 T HA 0.060 4.410 4.350 0.000 0.000 0.260 152 T C 1.475 176.070 174.700 -0.175 0.000 1.039 152 T CA 0.608 62.629 62.100 -0.131 0.000 1.141 152 T CB -0.340 68.404 68.868 -0.205 0.000 0.869 152 T HN 0.237 nan 8.240 nan 0.000 0.437 153 F N 1.751 121.655 119.950 -0.077 0.000 2.202 153 F HA 0.039 4.566 4.527 0.000 0.000 0.301 153 F C 2.516 178.228 175.800 -0.146 0.000 1.082 153 F CA 0.676 58.613 58.000 -0.104 0.000 1.313 153 F CB -0.388 38.654 39.000 0.069 0.000 1.024 153 F HN 0.004 nan 8.300 nan 0.000 0.495 154 R N -0.237 120.354 120.500 0.151 0.000 2.062 154 R HA -0.112 4.228 4.340 0.000 0.000 0.229 154 R C 2.114 178.391 176.300 -0.037 0.000 1.128 154 R CA 2.031 58.197 56.100 0.111 0.000 0.960 154 R CB -0.383 29.997 30.300 0.132 0.000 0.855 154 R HN 0.401 nan 8.270 nan 0.000 0.432 155 T N -4.405 110.094 114.554 -0.091 0.000 3.040 155 T HA 0.183 4.533 4.350 0.000 0.000 0.252 155 T C 1.396 175.954 174.700 -0.238 0.000 1.064 155 T CA 0.639 62.664 62.100 -0.124 0.000 1.110 155 T CB 0.619 69.448 68.868 -0.065 0.000 0.921 155 T HN 0.384 nan 8.240 nan 0.000 0.480 156 G N 1.893 110.500 108.800 -0.322 0.000 2.184 156 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 156 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 156 G C 0.305 174.985 174.900 -0.366 0.000 0.975 156 G CA 0.685 45.546 45.100 -0.397 0.000 0.642 156 G HN 1.122 nan 8.290 nan 0.000 0.536 157 T N -3.803 110.586 114.554 -0.275 0.000 2.948 157 T HA 0.551 4.901 4.350 0.000 0.000 0.285 157 T C 0.591 175.167 174.700 -0.207 0.000 1.019 157 T CA -0.310 61.671 62.100 -0.199 0.000 1.013 157 T CB 1.478 70.319 68.868 -0.045 0.000 1.117 157 T HN 0.255 nan 8.240 nan 0.000 0.533 158 W N -0.129 121.177 121.300 0.011 0.000 3.353 158 W HA 0.218 4.878 4.660 0.000 0.000 0.304 158 W C 0.980 177.560 176.519 0.101 0.000 1.273 158 W CA -0.560 56.817 57.345 0.054 0.000 1.773 158 W CB -0.112 29.360 29.460 0.020 0.000 1.095 158 W HN 0.732 nan 8.180 nan 0.000 0.676 159 D N 1.109 121.643 120.400 0.223 0.000 2.149 159 D HA -0.263 4.377 4.640 0.000 0.000 0.194 159 D C 2.249 178.623 176.300 0.122 0.000 1.001 159 D CA 2.055 56.141 54.000 0.144 0.000 0.849 159 D CB -0.673 40.172 40.800 0.075 0.000 0.939 159 D HN 0.145 nan 8.370 nan 0.000 0.449 160 A N -0.835 122.055 122.820 0.117 0.000 2.178 160 A HA -0.150 4.170 4.320 0.000 0.000 0.218 160 A C 1.245 178.734 177.584 -0.159 0.000 1.157 160 A CA 0.881 52.902 52.037 -0.027 0.000 0.689 160 A CB -0.593 18.364 19.000 -0.072 0.000 0.787 160 A HN 0.329 nan 8.150 nan 0.000 0.465 161 Y N -0.341 120.022 120.300 0.104 0.000 2.467 161 Y HA 0.238 4.788 4.550 0.000 0.000 0.250 161 Y C 0.813 176.747 175.900 0.056 0.000 1.155 161 Y CA -0.023 58.132 58.100 0.091 0.000 1.249 161 Y CB 0.393 38.944 38.460 0.152 0.000 1.146 161 Y HN 0.165 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.489 120.400 0.149 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543