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 1rli_1_B DATA FIRST_RESID 2 DATA SEQUENCE KIAVINGGTR SGGNTDVLAE KAVQGFDAEH IYLQXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDYDS IIERILQCHI LIFATPIYWF GMSGTLKLFI DRWSQTLRDP DATA SEQUENCE RFPDFKQQMS VKQAYVIAVG GDNPKIKGLP LIQQFEHIFH FMGMSFKGYV DATA SEQUENCE LGEGNRPGDI LRDHQALSAA SRLLKRSD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.016 0.000 0.988 2 K CA 0.000 56.311 56.287 0.040 0.000 0.838 2 K CB 0.000 32.541 32.500 0.068 0.000 1.064 3 I N 1.825 122.375 120.570 -0.033 0.000 2.474 3 I HA 0.713 4.883 4.170 0.000 0.000 0.294 3 I C -1.081 174.941 176.117 -0.159 0.000 1.005 3 I CA -1.313 59.922 61.300 -0.109 0.000 1.113 3 I CB 2.085 39.983 38.000 -0.171 0.000 1.289 3 I HN 0.357 nan 8.210 nan 0.000 0.436 4 A N 6.010 128.720 122.820 -0.183 0.000 2.343 4 A HA 0.747 5.067 4.320 0.000 0.000 0.316 4 A C -0.887 176.527 177.584 -0.283 0.000 1.104 4 A CA -0.511 51.389 52.037 -0.227 0.000 0.768 4 A CB 1.444 20.332 19.000 -0.187 0.000 1.213 4 A HN 0.425 nan 8.150 nan 0.000 0.456 5 V N 4.177 123.892 119.914 -0.332 0.000 2.333 5 V HA 0.259 4.379 4.120 0.000 0.000 0.274 5 V C -0.179 175.723 176.094 -0.320 0.000 1.028 5 V CA -0.048 62.072 62.300 -0.299 0.000 0.851 5 V CB 0.914 32.588 31.823 -0.247 0.000 1.000 5 V HN 0.723 nan 8.190 nan 0.000 0.456 6 I N 5.494 125.852 120.570 -0.353 0.000 2.281 6 I HA 0.246 4.416 4.170 0.000 0.000 0.293 6 I C 0.396 176.365 176.117 -0.246 0.000 1.085 6 I CA -0.038 61.040 61.300 -0.370 0.000 1.257 6 I CB 0.179 37.867 38.000 -0.521 0.000 1.430 6 I HN 0.546 nan 8.210 nan 0.000 0.489 7 N N 5.509 124.056 118.700 -0.255 0.000 2.401 7 N HA 0.118 4.858 4.740 0.000 0.000 0.255 7 N C 0.924 176.403 175.510 -0.052 0.000 1.110 7 N CA 0.051 53.018 53.050 -0.137 0.000 0.949 7 N CB 1.918 40.289 38.487 -0.193 0.000 1.110 7 N HN 0.774 nan 8.380 nan 0.000 0.490 8 G N 1.033 109.829 108.800 -0.006 0.000 3.088 8 G HA2 0.120 4.081 3.960 0.000 0.000 0.217 8 G HA3 0.120 4.081 3.960 0.000 0.000 0.217 8 G C 0.932 175.842 174.900 0.018 0.000 1.159 8 G CA -0.066 45.042 45.100 0.014 0.000 0.760 8 G HN 0.538 nan 8.290 nan 0.000 0.550 9 G N -0.079 108.742 108.800 0.036 0.000 3.329 9 G HA2 0.445 4.405 3.960 0.000 0.000 0.180 9 G HA3 0.445 4.405 3.960 0.000 0.000 0.180 9 G C -0.504 174.458 174.900 0.103 0.000 1.640 9 G CA 0.056 45.187 45.100 0.052 0.000 1.018 9 G HN 0.139 nan 8.290 nan 0.000 0.581 10 T N 0.477 115.093 114.554 0.103 0.000 2.930 10 T HA 0.361 4.711 4.350 0.000 0.000 0.313 10 T C -0.053 174.678 174.700 0.052 0.000 1.019 10 T CA -0.518 61.631 62.100 0.081 0.000 1.004 10 T CB 1.476 70.386 68.868 0.070 0.000 0.987 10 T HN 0.494 nan 8.240 nan 0.000 0.456 11 R N 3.191 123.703 120.500 0.019 0.000 2.976 11 R HA 0.065 4.405 4.340 0.000 0.000 0.354 11 R C -0.016 176.222 176.300 -0.103 0.000 0.794 11 R CA 0.832 56.861 56.100 -0.120 0.000 1.085 11 R CB -0.462 29.477 30.300 -0.601 0.000 0.896 11 R HN 0.778 nan 8.270 nan 0.000 0.393 12 S N 1.764 117.439 115.700 -0.043 0.000 2.663 12 S HA 0.135 4.605 4.470 0.000 0.000 0.215 12 S C 0.483 175.073 174.600 -0.017 0.000 0.758 12 S CA -0.320 57.858 58.200 -0.037 0.000 0.967 12 S CB 0.336 63.523 63.200 -0.020 0.000 1.586 12 S HN 0.929 nan 8.310 nan 0.000 0.506 13 G N 0.573 109.365 108.800 -0.014 0.000 2.258 13 G HA2 -0.078 3.882 3.960 0.000 0.000 0.274 13 G HA3 -0.078 3.882 3.960 0.000 0.000 0.274 13 G C 0.706 175.610 174.900 0.005 0.000 1.021 13 G CA 0.234 45.331 45.100 -0.006 0.000 0.798 13 G HN 1.456 nan 8.290 nan 0.000 0.507 14 G N -0.923 107.888 108.800 0.018 0.000 2.634 14 G HA2 0.392 4.352 3.960 0.000 0.000 0.255 14 G HA3 0.392 4.352 3.960 0.000 0.000 0.255 14 G C 1.004 175.917 174.900 0.021 0.000 1.205 14 G CA 0.236 45.350 45.100 0.024 0.000 0.884 14 G HN 0.192 nan 8.290 nan 0.000 0.549 15 N N -0.315 118.397 118.700 0.019 0.000 2.149 15 N HA -0.127 4.613 4.740 0.000 0.000 0.188 15 N C 2.404 177.925 175.510 0.018 0.000 1.019 15 N CA 1.791 54.850 53.050 0.014 0.000 0.857 15 N CB -0.354 38.140 38.487 0.011 0.000 0.997 15 N HN 0.484 nan 8.380 nan 0.000 0.426 16 T N 0.714 115.282 114.554 0.023 0.000 2.777 16 T HA -0.143 4.207 4.350 0.000 0.000 0.266 16 T C 1.498 176.216 174.700 0.030 0.000 1.040 16 T CA 1.369 63.485 62.100 0.025 0.000 1.141 16 T CB -0.407 68.472 68.868 0.019 0.000 0.868 16 T HN 0.290 nan 8.240 nan 0.000 0.444 17 D N 1.020 121.443 120.400 0.039 0.000 2.104 17 D HA -0.108 4.532 4.640 0.000 0.000 0.194 17 D C 2.071 178.389 176.300 0.031 0.000 0.994 17 D CA 0.969 54.997 54.000 0.047 0.000 0.830 17 D CB -0.420 40.417 40.800 0.062 0.000 0.959 17 D HN 0.179 nan 8.370 nan 0.000 0.452 18 V N 0.608 120.535 119.914 0.021 0.000 2.295 18 V HA -0.201 3.919 4.120 0.000 0.000 0.246 18 V C 2.694 178.797 176.094 0.015 0.000 1.049 18 V CA 1.313 63.621 62.300 0.013 0.000 1.024 18 V CB -0.530 31.296 31.823 0.005 0.000 0.648 18 V HN 0.373 nan 8.190 nan 0.000 0.447 19 L N -0.288 120.943 121.223 0.014 0.000 2.093 19 L HA -0.150 4.190 4.340 0.000 0.000 0.208 19 L C 2.567 179.442 176.870 0.009 0.000 1.085 19 L CA 1.686 56.533 54.840 0.011 0.000 0.755 19 L CB -0.525 41.544 42.059 0.016 0.000 0.904 19 L HN 0.408 nan 8.230 nan 0.000 0.435 20 A N -0.782 122.047 122.820 0.015 0.000 1.929 20 A HA -0.164 4.156 4.320 0.000 0.000 0.216 20 A C 2.038 179.632 177.584 0.018 0.000 1.176 20 A CA 1.051 53.090 52.037 0.004 0.000 0.628 20 A CB -0.275 18.733 19.000 0.012 0.000 0.816 20 A HN 0.377 nan 8.150 nan 0.000 0.444 21 E N -0.048 120.182 120.200 0.049 0.000 2.153 21 E HA -0.197 4.153 4.350 0.000 0.000 0.194 21 E C 1.915 178.544 176.600 0.048 0.000 0.988 21 E CA 1.394 57.839 56.400 0.075 0.000 0.811 21 E CB -0.166 29.569 29.700 0.057 0.000 0.746 21 E HN 0.556 nan 8.360 nan 0.000 0.466 22 K N 1.181 121.596 120.400 0.025 0.000 2.057 22 K HA -0.068 4.252 4.320 0.000 0.000 0.207 22 K C 1.903 178.512 176.600 0.014 0.000 1.049 22 K CA 1.359 57.658 56.287 0.021 0.000 0.931 22 K CB -0.350 32.156 32.500 0.010 0.000 0.714 22 K HN 0.068 nan 8.250 nan 0.000 0.440 23 A N 0.037 122.842 122.820 -0.026 0.000 1.930 23 A HA -0.071 4.249 4.320 0.000 0.000 0.217 23 A C 1.895 179.409 177.584 -0.117 0.000 1.175 23 A CA 1.685 53.668 52.037 -0.091 0.000 0.627 23 A CB -0.541 18.361 19.000 -0.163 0.000 0.815 23 A HN 0.258 nan 8.150 nan 0.000 0.443 24 V N -1.846 118.023 119.914 -0.074 0.000 3.514 24 V HA 0.163 4.283 4.120 0.000 0.000 0.301 24 V C 0.662 176.909 176.094 0.254 0.000 1.346 24 V CA 0.191 62.471 62.300 -0.033 0.000 1.156 24 V CB -1.290 30.461 31.823 -0.120 0.000 1.029 24 V HN 0.568 nan 8.190 nan 0.000 0.428 25 Q N 1.390 121.312 119.800 0.202 0.000 2.286 25 Q HA 0.379 4.719 4.340 0.000 0.000 0.290 25 Q C 1.346 177.448 176.000 0.170 0.000 1.049 25 Q CA 1.303 57.203 55.803 0.161 0.000 0.923 25 Q CB 0.312 29.106 28.738 0.094 0.000 1.183 25 Q HN 0.965 nan 8.270 nan 0.000 0.383 26 G N 3.295 112.141 108.800 0.077 0.000 2.199 26 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 26 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 26 G C 0.175 174.986 174.900 -0.147 0.000 0.982 26 G CA 0.312 45.374 45.100 -0.063 0.000 0.632 26 G HN 0.673 nan 8.290 nan 0.000 0.529 27 F N 0.652 120.585 119.950 -0.029 0.000 2.714 27 F HA 0.306 4.833 4.527 0.000 0.000 0.294 27 F C 1.367 177.143 175.800 -0.040 0.000 1.120 27 F CA 0.184 58.160 58.000 -0.041 0.000 1.398 27 F CB 0.458 39.419 39.000 -0.066 0.000 1.120 27 F HN 0.134 nan 8.300 nan 0.000 0.589 28 D N 1.598 122.080 120.400 0.137 0.000 2.812 28 D HA -0.164 4.476 4.640 0.000 0.000 0.237 28 D C 0.181 176.499 176.300 0.031 0.000 1.162 28 D CA 0.518 54.563 54.000 0.074 0.000 0.740 28 D CB -0.505 40.323 40.800 0.047 0.000 1.000 28 D HN 0.252 nan 8.370 nan 0.000 0.416 29 A N 1.637 124.435 122.820 -0.035 0.000 2.313 29 A HA 0.408 4.729 4.320 0.000 0.000 0.261 29 A C 0.522 177.929 177.584 -0.295 0.000 1.090 29 A CA -0.185 51.740 52.037 -0.187 0.000 0.807 29 A CB 0.699 19.509 19.000 -0.316 0.000 1.055 29 A HN 0.321 nan 8.150 nan 0.000 0.492 30 E N 0.832 120.862 120.200 -0.284 0.000 2.200 30 E HA 0.254 4.604 4.350 0.000 0.000 0.283 30 E C -0.998 175.370 176.600 -0.388 0.000 1.015 30 E CA -0.293 55.972 56.400 -0.226 0.000 0.819 30 E CB 0.620 30.245 29.700 -0.125 0.000 1.081 30 E HN 0.615 nan 8.360 nan 0.000 0.397 31 H N 3.665 122.656 119.070 -0.132 0.000 2.556 31 H HA 0.311 4.867 4.556 0.000 0.000 0.310 31 H C -0.241 174.847 175.328 -0.399 0.000 1.057 31 H CA -0.292 55.566 56.048 -0.317 0.000 1.264 31 H CB 0.603 30.192 29.762 -0.290 0.000 1.404 31 H HN 0.359 nan 8.280 nan 0.000 0.462 32 I N 4.643 124.980 120.570 -0.388 0.000 2.355 32 I HA 0.124 4.294 4.170 0.000 0.000 0.288 32 I C -0.651 175.216 176.117 -0.417 0.000 0.999 32 I CA -0.684 60.442 61.300 -0.291 0.000 1.163 32 I CB 0.659 38.520 38.000 -0.231 0.000 1.316 32 I HN 0.388 nan 8.210 nan 0.000 0.454 33 Y N 6.151 126.429 120.300 -0.036 0.000 2.385 33 Y HA 0.307 4.857 4.550 0.000 0.000 0.341 33 Y C 1.045 176.913 175.900 -0.054 0.000 0.965 33 Y CA -0.618 57.459 58.100 -0.038 0.000 1.180 33 Y CB 0.997 39.450 38.460 -0.012 0.000 1.139 33 Y HN 0.529 nan 8.280 nan 0.000 0.502 34 L N 1.054 122.283 121.223 0.010 0.000 2.056 34 L HA -0.146 4.194 4.340 0.000 0.000 0.207 34 L C 1.499 178.411 176.870 0.071 0.000 1.078 34 L CA 1.276 56.104 54.840 -0.019 0.000 0.749 34 L CB -0.085 41.918 42.059 -0.093 0.000 0.901 34 L HN 0.630 nan 8.230 nan 0.000 0.433 59 Y N 2.232 122.611 120.300 0.131 0.000 2.114 59 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 59 Y C 1.639 177.629 175.900 0.150 0.000 1.165 59 Y CA 2.501 60.706 58.100 0.175 0.000 1.148 59 Y CB -0.077 38.473 38.460 0.150 0.000 0.972 59 Y HN -0.115 nan 8.280 nan 0.000 0.504 60 D N -0.667 119.848 120.400 0.191 0.000 2.149 60 D HA -0.165 4.475 4.640 0.000 0.000 0.198 60 D C 2.304 178.669 176.300 0.109 0.000 0.990 60 D CA 1.695 55.783 54.000 0.147 0.000 0.839 60 D CB -0.266 40.718 40.800 0.307 0.000 0.948 60 D HN 0.380 nan 8.370 nan 0.000 0.460 61 S N 0.460 116.220 115.700 0.101 0.000 2.383 61 S HA -0.059 4.411 4.470 0.000 0.000 0.227 61 S C 2.228 176.850 174.600 0.038 0.000 1.026 61 S CA 0.365 58.616 58.200 0.085 0.000 0.981 61 S CB -0.036 63.211 63.200 0.078 0.000 0.818 61 S HN 0.264 nan 8.310 nan 0.000 0.472 62 I N 1.504 122.072 120.570 -0.003 0.000 2.179 62 I HA -0.168 4.003 4.170 0.000 0.000 0.242 62 I C 2.014 178.107 176.117 -0.040 0.000 1.088 62 I CA 0.931 62.216 61.300 -0.025 0.000 1.357 62 I CB -0.361 37.625 38.000 -0.023 0.000 1.051 62 I HN 0.244 nan 8.210 nan 0.000 0.409 63 I N 0.669 121.132 120.570 -0.178 0.000 2.208 63 I HA -0.305 3.865 4.170 0.000 0.000 0.245 63 I C 2.519 178.583 176.117 -0.087 0.000 1.097 63 I CA 1.680 62.820 61.300 -0.266 0.000 1.363 63 I CB -1.217 36.292 38.000 -0.819 0.000 1.051 63 I HN 0.389 nan 8.210 nan 0.000 0.413 64 E N 0.687 120.916 120.200 0.048 0.000 2.085 64 E HA -0.225 4.125 4.350 0.000 0.000 0.194 64 E C 2.422 179.082 176.600 0.100 0.000 0.994 64 E CA 1.072 57.587 56.400 0.193 0.000 0.801 64 E CB 0.093 29.927 29.700 0.223 0.000 0.743 64 E HN 0.333 nan 8.360 nan 0.000 0.453 65 R N 0.351 120.883 120.500 0.053 0.000 2.075 65 R HA -0.123 4.217 4.340 0.000 0.000 0.232 65 R C 2.684 178.992 176.300 0.013 0.000 1.126 65 R CA 1.519 57.635 56.100 0.027 0.000 0.963 65 R CB -0.475 29.828 30.300 0.006 0.000 0.858 65 R HN 0.424 nan 8.270 nan 0.000 0.435 66 I N -1.624 118.953 120.570 0.012 0.000 2.394 66 I HA -0.168 4.002 4.170 0.000 0.000 0.251 66 I C 1.891 178.019 176.117 0.018 0.000 1.136 66 I CA 1.306 62.609 61.300 0.004 0.000 1.425 66 I CB -0.451 37.570 38.000 0.035 0.000 1.079 66 I HN 0.031 nan 8.210 nan 0.000 0.425 67 L N 0.839 122.089 121.223 0.046 0.000 2.265 67 L HA -0.149 4.191 4.340 0.000 0.000 0.215 67 L C 2.374 179.269 176.870 0.041 0.000 1.117 67 L CA 1.238 56.108 54.840 0.051 0.000 0.782 67 L CB -0.516 41.612 42.059 0.115 0.000 0.914 67 L HN 0.446 nan 8.230 nan 0.000 0.441 68 Q N -1.473 118.350 119.800 0.039 0.000 2.403 68 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 68 Q C 0.177 176.193 176.000 0.026 0.000 0.932 68 Q CA -0.025 55.798 55.803 0.032 0.000 0.945 68 Q CB 0.370 29.127 28.738 0.031 0.000 1.045 68 Q HN 0.437 nan 8.270 nan 0.000 0.511 69 C N -0.034 119.278 119.300 0.020 0.000 2.382 69 C HA 0.201 4.661 4.460 0.000 0.000 0.327 69 C C 1.466 176.494 174.990 0.064 0.000 1.250 69 C CA -0.781 58.251 59.018 0.024 0.000 1.707 69 C CB 0.761 28.486 27.740 -0.026 0.000 2.272 69 C HN 0.520 nan 8.230 nan 0.000 0.506 70 H N 1.402 120.458 119.070 -0.024 0.000 2.436 70 H HA 0.238 4.794 4.556 0.000 0.000 0.294 70 H C 0.101 175.421 175.328 -0.012 0.000 1.048 70 H CA 0.985 57.023 56.048 -0.017 0.000 1.353 70 H CB 0.320 30.080 29.762 -0.003 0.000 1.414 70 H HN 0.568 nan 8.280 nan 0.000 0.536 71 I N 2.328 122.833 120.570 -0.108 0.000 2.404 71 I HA 0.221 4.391 4.170 0.000 0.000 0.293 71 I C -0.880 175.178 176.117 -0.097 0.000 0.992 71 I CA -0.559 60.654 61.300 -0.144 0.000 1.149 71 I CB 2.308 40.238 38.000 -0.116 0.000 1.315 71 I HN 0.063 nan 8.210 nan 0.000 0.446 72 L N 7.309 128.495 121.223 -0.062 0.000 2.356 72 L HA 0.580 4.920 4.340 0.000 0.000 0.277 72 L C -0.685 176.151 176.870 -0.057 0.000 0.996 72 L CA -0.576 54.190 54.840 -0.125 0.000 0.822 72 L CB 2.081 44.068 42.059 -0.119 0.000 1.256 72 L HN 0.472 nan 8.230 nan 0.000 0.413 73 I N 3.126 123.596 120.570 -0.165 0.000 2.354 73 I HA 0.287 4.458 4.170 0.000 0.000 0.286 73 I C -0.724 175.302 176.117 -0.150 0.000 1.007 73 I CA -0.270 61.001 61.300 -0.048 0.000 1.167 73 I CB 1.146 39.080 38.000 -0.110 0.000 1.320 73 I HN 0.376 nan 8.210 nan 0.000 0.458 74 F N 5.486 125.444 119.950 0.013 0.000 2.413 74 F HA 0.484 5.011 4.527 0.000 0.000 0.359 74 F C 0.750 176.537 175.800 -0.023 0.000 1.122 74 F CA -0.359 57.651 58.000 0.016 0.000 1.160 74 F CB 0.974 39.984 39.000 0.018 0.000 1.146 74 F HN 0.449 nan 8.300 nan 0.000 0.514 75 A N 3.132 126.002 122.820 0.083 0.000 2.287 75 A HA 0.683 5.003 4.320 0.000 0.000 0.317 75 A C -0.236 177.390 177.584 0.069 0.000 1.220 75 A CA -0.461 51.612 52.037 0.060 0.000 0.835 75 A CB 1.129 20.135 19.000 0.009 0.000 1.180 75 A HN 0.587 nan 8.150 nan 0.000 0.500 76 T N 3.937 118.536 114.554 0.076 0.000 2.956 76 T HA 0.686 5.036 4.350 0.000 0.000 0.312 76 T C -3.177 171.495 174.700 -0.047 0.000 1.151 76 T CA -1.580 60.534 62.100 0.024 0.000 1.024 76 T CB 1.860 70.779 68.868 0.085 0.000 1.140 76 T HN 0.419 nan 8.240 nan 0.000 0.473 77 P HA 0.389 nan 4.420 nan 0.000 0.274 77 P C -0.572 176.559 177.300 -0.282 0.000 1.237 77 P CA -0.438 62.543 63.100 -0.198 0.000 0.793 77 P CB 0.804 32.352 31.700 -0.252 0.000 0.977 78 I N 2.103 122.594 120.570 -0.132 0.000 2.312 78 I HA 0.178 4.348 4.170 0.000 0.000 0.291 78 I C -0.216 175.910 176.117 0.015 0.000 1.031 78 I CA -0.460 60.790 61.300 -0.084 0.000 1.293 78 I CB 0.031 38.003 38.000 -0.047 0.000 1.403 78 I HN 0.206 nan 8.210 nan 0.000 0.484 79 Y N 4.518 124.781 120.300 -0.061 0.000 2.328 79 Y HA 0.218 4.768 4.550 0.000 0.000 0.336 79 Y C -0.467 175.430 175.900 -0.005 0.000 0.960 79 Y CA -2.117 55.945 58.100 -0.063 0.000 1.134 79 Y CB 0.905 39.433 38.460 0.113 0.000 1.166 79 Y HN 0.562 nan 8.280 nan 0.000 0.464 80 W N 4.570 125.805 121.300 -0.108 0.000 6.351 80 W HA -0.262 4.398 4.660 0.000 0.000 0.403 80 W C -0.013 176.509 176.519 0.005 0.000 1.540 80 W CA 0.421 57.687 57.345 -0.132 0.000 1.055 80 W CB -2.350 27.142 29.460 0.054 0.000 2.721 80 W HN 0.644 nan 8.180 nan 0.000 1.542 81 F N -2.082 117.935 119.950 0.112 0.000 3.069 81 F HA -0.230 4.298 4.527 0.000 0.000 0.285 81 F C 1.307 177.150 175.800 0.071 0.000 0.827 81 F CA 1.149 59.195 58.000 0.078 0.000 1.108 81 F CB -1.608 37.438 39.000 0.076 0.000 1.252 81 F HN 0.340 nan 8.300 nan 0.000 0.483 82 G N -1.004 107.886 108.800 0.150 0.000 3.021 82 G HA2 0.740 4.701 3.960 0.000 0.000 0.290 82 G HA3 0.740 4.701 3.960 0.000 0.000 0.290 82 G C -0.233 174.684 174.900 0.028 0.000 1.291 82 G CA -0.695 44.450 45.100 0.075 0.000 0.834 82 G HN 0.238 nan 8.290 nan 0.000 0.564 83 M N -0.069 119.512 119.600 -0.032 0.000 2.012 83 M HA 0.625 5.105 4.480 0.000 0.000 0.248 83 M C 0.759 177.017 176.300 -0.070 0.000 1.238 83 M CA -0.531 54.743 55.300 -0.043 0.000 0.980 83 M CB 0.667 33.238 32.600 -0.048 0.000 1.346 83 M HN 0.574 nan 8.290 nan 0.000 0.511 84 S N -0.361 115.242 115.700 -0.161 0.000 2.603 84 S HA 0.382 4.852 4.470 0.000 0.000 0.268 84 S C 1.036 175.680 174.600 0.074 0.000 1.317 84 S CA -0.417 57.671 58.200 -0.186 0.000 1.012 84 S CB 0.843 63.880 63.200 -0.270 0.000 0.926 84 S HN 0.865 nan 8.310 nan 0.000 0.539 85 G N 0.820 109.747 108.800 0.213 0.000 2.422 85 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 85 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 85 G C 1.224 176.187 174.900 0.105 0.000 1.146 85 G CA 1.095 46.280 45.100 0.142 0.000 0.769 85 G HN 0.742 nan 8.290 nan 0.000 0.547 86 T N 1.010 115.637 114.554 0.122 0.000 2.684 86 T HA -0.139 4.211 4.350 0.000 0.000 0.267 86 T C 2.214 176.994 174.700 0.133 0.000 1.036 86 T CA 1.268 63.438 62.100 0.116 0.000 1.148 86 T CB -0.224 68.709 68.868 0.108 0.000 0.863 86 T HN 0.143 nan 8.240 nan 0.000 0.436 87 L N 1.217 122.506 121.223 0.111 0.000 2.141 87 L HA 0.078 4.418 4.340 0.000 0.000 0.209 87 L C 2.187 179.130 176.870 0.121 0.000 1.094 87 L CA 1.725 56.664 54.840 0.165 0.000 0.763 87 L CB -0.537 41.619 42.059 0.161 0.000 0.908 87 L HN 0.012 nan 8.230 nan 0.000 0.437 88 K N -0.130 120.290 120.400 0.034 0.000 2.057 88 K HA -0.111 4.210 4.320 0.000 0.000 0.207 88 K C 1.922 178.492 176.600 -0.050 0.000 1.049 88 K CA 1.832 58.087 56.287 -0.052 0.000 0.931 88 K CB -0.603 31.869 32.500 -0.048 0.000 0.714 88 K HN 0.433 nan 8.250 nan 0.000 0.440 89 L N -0.171 121.063 121.223 0.019 0.000 2.141 89 L HA -0.084 4.257 4.340 0.000 0.000 0.209 89 L C 2.262 179.150 176.870 0.029 0.000 1.094 89 L CA 0.953 55.797 54.840 0.008 0.000 0.763 89 L CB -0.495 41.589 42.059 0.042 0.000 0.908 89 L HN 0.156 nan 8.230 nan 0.000 0.437 90 F N 1.178 121.118 119.950 -0.017 0.000 2.060 90 F HA -0.191 4.336 4.527 0.000 0.000 0.295 90 F C 2.288 178.008 175.800 -0.133 0.000 1.120 90 F CA 1.515 59.560 58.000 0.076 0.000 1.205 90 F CB -0.231 38.857 39.000 0.146 0.000 0.986 90 F HN -0.150 nan 8.300 nan 0.000 0.470 91 I N 0.255 120.528 120.570 -0.495 0.000 2.286 91 I HA -0.284 3.886 4.170 0.000 0.000 0.248 91 I C 1.953 177.608 176.117 -0.769 0.000 1.115 91 I CA 1.448 62.009 61.300 -1.231 0.000 1.392 91 I CB -0.630 36.802 38.000 -0.947 0.000 1.065 91 I HN 0.108 nan 8.210 nan 0.000 0.418 92 D N 0.647 120.807 120.400 -0.399 0.000 2.149 92 D HA -0.192 4.448 4.640 0.000 0.000 0.198 92 D C 2.193 178.382 176.300 -0.185 0.000 0.990 92 D CA 1.007 54.859 54.000 -0.246 0.000 0.839 92 D CB -0.275 40.421 40.800 -0.174 0.000 0.948 92 D HN 0.165 nan 8.370 nan 0.000 0.460 93 R N -0.329 120.036 120.500 -0.225 0.000 2.328 93 R HA -0.100 4.240 4.340 0.000 0.000 0.207 93 R C 1.363 177.668 176.300 0.008 0.000 1.056 93 R CA 0.259 56.230 56.100 -0.215 0.000 1.016 93 R CB -0.116 29.854 30.300 -0.550 0.000 0.872 93 R HN 0.242 nan 8.270 nan 0.000 0.471 94 W N 0.096 121.312 121.300 -0.141 0.000 2.421 94 W HA -0.020 4.640 4.660 0.000 0.000 0.270 94 W C 2.071 178.578 176.519 -0.020 0.000 1.233 94 W CA 0.455 57.758 57.345 -0.071 0.000 1.226 94 W CB -0.788 28.736 29.460 0.106 0.000 1.121 94 W HN 0.024 nan 8.180 nan 0.000 0.579 95 S N -0.262 115.544 115.700 0.176 0.000 2.399 95 S HA -0.174 4.296 4.470 0.000 0.000 0.231 95 S C 1.882 176.522 174.600 0.067 0.000 1.022 95 S CA 1.108 59.374 58.200 0.110 0.000 0.983 95 S CB -0.101 63.117 63.200 0.029 0.000 0.803 95 S HN 0.263 nan 8.310 nan 0.000 0.480 96 Q N 0.541 120.351 119.800 0.017 0.000 2.096 96 Q HA 0.020 4.360 4.340 0.000 0.000 0.197 96 Q C 2.284 178.286 176.000 0.004 0.000 0.964 96 Q CA 1.203 57.003 55.803 -0.005 0.000 0.838 96 Q CB -1.041 27.662 28.738 -0.059 0.000 0.906 96 Q HN 0.471 nan 8.270 nan 0.000 0.444 97 T N 1.889 116.412 114.554 -0.053 0.000 2.867 97 T HA -0.027 4.323 4.350 0.000 0.000 0.268 97 T C 1.921 176.558 174.700 -0.104 0.000 1.057 97 T CA 0.538 62.510 62.100 -0.213 0.000 1.136 97 T CB -0.125 68.293 68.868 -0.750 0.000 0.874 97 T HN 0.152 nan 8.240 nan 0.000 0.466 98 L N 0.265 121.522 121.223 0.055 0.000 2.450 98 L HA 0.027 4.368 4.340 0.000 0.000 0.224 98 L C 2.107 179.062 176.870 0.142 0.000 1.149 98 L CA 1.137 56.097 54.840 0.200 0.000 0.816 98 L CB -0.177 42.036 42.059 0.258 0.000 0.932 98 L HN 0.136 nan 8.230 nan 0.000 0.449 99 R N -1.766 118.793 120.500 0.098 0.000 2.572 99 R HA 0.113 4.453 4.340 0.000 0.000 0.370 99 R C -0.191 176.158 176.300 0.082 0.000 1.005 99 R CA -0.253 55.898 56.100 0.085 0.000 1.146 99 R CB 0.472 30.812 30.300 0.067 0.000 1.390 99 R HN -0.004 nan 8.270 nan 0.000 0.553 100 D N 2.341 122.802 120.400 0.103 0.000 2.325 100 D HA 0.071 4.711 4.640 0.000 0.000 0.251 100 D C -1.356 175.018 176.300 0.123 0.000 1.196 100 D CA -2.111 51.967 54.000 0.131 0.000 0.866 100 D CB 1.607 42.542 40.800 0.225 0.000 1.101 100 D HN -0.025 nan 8.370 nan 0.000 0.476 101 P HA -0.071 nan 4.420 nan 0.000 0.230 101 P C 0.884 178.175 177.300 -0.016 0.000 1.158 101 P CA 0.539 63.659 63.100 0.034 0.000 0.769 101 P CB 0.444 32.154 31.700 0.018 0.000 0.807 102 R N -1.328 119.134 120.500 -0.063 0.000 2.193 102 R HA 0.089 4.429 4.340 0.000 0.000 0.213 102 R C 0.434 176.436 176.300 -0.496 0.000 1.055 102 R CA 0.732 56.656 56.100 -0.292 0.000 0.995 102 R CB -0.226 29.832 30.300 -0.404 0.000 0.893 102 R HN 0.215 nan 8.270 nan 0.000 0.459 103 F N 0.876 120.837 119.950 0.019 0.000 2.597 103 F HA 0.283 4.811 4.527 0.002 0.000 0.336 103 F C -1.562 174.281 175.800 0.072 0.000 1.432 103 F CA -2.326 55.698 58.000 0.039 0.000 1.120 103 F CB 1.353 40.351 39.000 -0.004 0.000 1.253 103 F HN -0.140 nan 8.300 nan 0.000 0.546 104 P HA -0.150 nan 4.420 nan 0.000 0.221 104 P C 0.204 177.584 177.300 0.134 0.000 1.145 104 P CA 1.505 64.678 63.100 0.123 0.000 0.795 104 P CB 0.437 32.174 31.700 0.061 0.000 0.775 105 D N -1.660 118.832 120.400 0.153 0.000 2.463 105 D HA 0.068 4.708 4.640 0.000 0.000 0.224 105 D C 1.207 177.586 176.300 0.132 0.000 1.174 105 D CA -0.518 53.548 54.000 0.111 0.000 0.829 105 D CB -0.584 40.257 40.800 0.068 0.000 0.993 105 D HN 0.033 nan 8.370 nan 0.000 0.497 106 F N 2.518 122.495 119.950 0.044 0.000 2.063 106 F HA -0.252 4.275 4.527 0.000 0.000 0.298 106 F C 2.159 177.910 175.800 -0.081 0.000 1.109 106 F CA 1.739 59.723 58.000 -0.028 0.000 1.212 106 F CB 0.140 39.107 39.000 -0.055 0.000 0.973 106 F HN -0.165 nan 8.300 nan 0.000 0.480 107 K N -0.106 120.196 120.400 -0.164 0.000 2.057 107 K HA -0.251 4.069 4.320 0.000 0.000 0.207 107 K C 2.351 178.803 176.600 -0.248 0.000 1.049 107 K CA 1.587 57.693 56.287 -0.303 0.000 0.931 107 K CB -0.388 32.050 32.500 -0.102 0.000 0.714 107 K HN 0.521 nan 8.250 nan 0.000 0.440 108 Q N 0.516 120.235 119.800 -0.134 0.000 2.050 108 Q HA -0.243 4.098 4.340 0.000 0.000 0.202 108 Q C 2.050 177.979 176.000 -0.119 0.000 0.980 108 Q CA 1.752 57.493 55.803 -0.103 0.000 0.840 108 Q CB 0.033 28.742 28.738 -0.049 0.000 0.898 108 Q HN 0.426 nan 8.270 nan 0.000 0.424 109 Q N -0.696 119.031 119.800 -0.123 0.000 2.084 109 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 109 Q C 2.172 178.067 176.000 -0.175 0.000 0.978 109 Q CA 1.579 57.316 55.803 -0.110 0.000 0.844 109 Q CB -0.003 28.697 28.738 -0.062 0.000 0.898 109 Q HN 0.440 nan 8.270 nan 0.000 0.426 110 M N 0.280 119.676 119.600 -0.339 0.000 2.159 110 M HA -0.128 4.352 4.480 0.000 0.000 0.263 110 M C 2.410 178.582 176.300 -0.213 0.000 1.063 110 M CA 1.603 56.685 55.300 -0.363 0.000 1.110 110 M CB -1.135 31.059 32.600 -0.676 0.000 1.374 110 M HN 0.237 nan 8.290 nan 0.000 0.411 111 S N 0.609 116.195 115.700 -0.191 0.000 2.440 111 S HA -0.063 4.408 4.470 0.000 0.000 0.238 111 S C 1.575 176.129 174.600 -0.078 0.000 1.010 111 S CA 1.249 59.373 58.200 -0.127 0.000 0.972 111 S CB -1.148 61.976 63.200 -0.126 0.000 0.774 111 S HN 0.441 nan 8.310 nan 0.000 0.501 112 V N -2.197 117.683 119.914 -0.055 0.000 3.647 112 V HA 0.398 4.518 4.120 0.000 0.000 0.279 112 V C 0.313 176.443 176.094 0.061 0.000 1.314 112 V CA -0.590 61.714 62.300 0.005 0.000 1.125 112 V CB -0.838 30.993 31.823 0.013 0.000 0.907 112 V HN 0.252 nan 8.190 nan 0.000 0.434 113 K N 1.242 121.632 120.400 -0.017 0.000 2.087 113 K HA 0.527 4.848 4.320 0.000 0.000 0.255 113 K C -0.477 176.017 176.600 -0.176 0.000 0.988 113 K CA -0.423 55.821 56.287 -0.071 0.000 0.915 113 K CB 1.152 33.604 32.500 -0.080 0.000 1.043 113 K HN 0.405 nan 8.250 nan 0.000 0.457 114 Q N 0.599 120.217 119.800 -0.303 0.000 2.271 114 Q HA 0.483 4.823 4.340 0.000 0.000 0.258 114 Q C -1.026 174.806 176.000 -0.280 0.000 0.936 114 Q CA -0.739 54.886 55.803 -0.296 0.000 0.909 114 Q CB 1.993 30.555 28.738 -0.293 0.000 1.253 114 Q HN 0.623 nan 8.270 nan 0.000 0.440 115 A N 2.788 125.351 122.820 -0.429 0.000 2.355 115 A HA 0.784 5.105 4.320 0.000 0.000 0.324 115 A C -1.626 175.706 177.584 -0.419 0.000 1.117 115 A CA -0.397 51.380 52.037 -0.434 0.000 0.785 115 A CB 0.864 19.197 19.000 -1.111 0.000 1.254 115 A HN 0.684 nan 8.150 nan 0.000 0.453 116 Y N -0.284 120.027 120.300 0.018 0.000 2.576 116 Y HA 0.610 5.160 4.550 0.000 0.000 0.346 116 Y C -0.192 175.842 175.900 0.223 0.000 1.018 116 Y CA -0.824 57.384 58.100 0.180 0.000 1.050 116 Y CB 2.536 41.024 38.460 0.047 0.000 1.280 116 Y HN 0.454 nan 8.280 nan 0.000 0.474 117 V N 3.560 123.746 119.914 0.453 0.000 2.656 117 V HA 0.508 4.628 4.120 0.000 0.000 0.307 117 V C -0.802 175.422 176.094 0.216 0.000 1.051 117 V CA -0.820 61.593 62.300 0.188 0.000 0.893 117 V CB 2.050 33.843 31.823 -0.049 0.000 0.999 117 V HN 0.546 nan 8.190 nan 0.000 0.426 118 I N 3.765 124.413 120.570 0.130 0.000 2.478 118 I HA 0.796 4.967 4.170 0.000 0.000 0.287 118 I C -0.209 175.969 176.117 0.101 0.000 1.042 118 I CA -0.491 60.877 61.300 0.114 0.000 1.067 118 I CB 1.941 39.981 38.000 0.066 0.000 1.233 118 I HN 0.709 nan 8.210 nan 0.000 0.431 119 A N 6.159 129.046 122.820 0.113 0.000 2.427 119 A HA 0.866 5.187 4.320 0.000 0.000 0.298 119 A C -1.366 176.261 177.584 0.071 0.000 1.036 119 A CA -0.498 51.596 52.037 0.096 0.000 0.701 119 A CB 1.844 20.927 19.000 0.138 0.000 1.250 119 A HN 0.372 nan 8.150 nan 0.000 0.412 120 V N 1.217 121.154 119.914 0.038 0.000 2.656 120 V HA 0.905 5.025 4.120 0.000 0.000 0.307 120 V C 0.556 176.655 176.094 0.008 0.000 1.051 120 V CA 0.207 62.523 62.300 0.027 0.000 0.893 120 V CB 1.911 33.747 31.823 0.021 0.000 0.999 120 V HN 1.490 nan 8.190 nan 0.000 0.426 121 G N 1.679 110.481 108.800 0.003 0.000 2.708 121 G HA2 0.569 4.529 3.960 0.000 0.000 0.289 121 G HA3 0.569 4.529 3.960 0.000 0.000 0.289 121 G C 0.259 175.142 174.900 -0.029 0.000 1.416 121 G CA 0.068 45.153 45.100 -0.025 0.000 0.829 121 G HN 0.954 nan 8.290 nan 0.000 0.480 122 G N -1.216 107.549 108.800 -0.059 0.000 3.159 122 G HA2 0.282 4.242 3.960 0.000 0.000 0.232 122 G HA3 0.282 4.242 3.960 0.000 0.000 0.232 122 G C -0.185 174.685 174.900 -0.050 0.000 1.116 122 G CA 0.227 45.298 45.100 -0.047 0.000 0.767 122 G HN 0.484 nan 8.290 nan 0.000 0.547 123 D N 0.994 121.352 120.400 -0.070 0.000 2.485 123 D HA 0.128 4.768 4.640 0.000 0.000 0.256 123 D C 0.550 176.882 176.300 0.054 0.000 1.141 123 D CA -0.788 53.197 54.000 -0.025 0.000 0.942 123 D CB -0.332 40.413 40.800 -0.091 0.000 1.003 123 D HN -0.035 nan 8.370 nan 0.000 0.507 124 N N 3.307 122.037 118.700 0.051 0.000 2.700 124 N HA -0.178 4.562 4.740 0.000 0.000 0.265 124 N C -1.537 174.026 175.510 0.088 0.000 0.975 124 N CA 0.559 53.649 53.050 0.067 0.000 0.800 124 N CB 0.004 38.534 38.487 0.072 0.000 0.908 124 N HN 0.359 nan 8.380 nan 0.000 0.551 125 P HA -0.200 nan 4.420 nan 0.000 0.218 125 P C 0.861 178.221 177.300 0.100 0.000 1.148 125 P CA 1.337 64.487 63.100 0.084 0.000 0.822 125 P CB 0.112 31.843 31.700 0.053 0.000 0.784 126 K N -0.803 119.650 120.400 0.089 0.000 2.209 126 K HA -0.033 4.287 4.320 0.000 0.000 0.204 126 K C 2.153 178.811 176.600 0.098 0.000 1.048 126 K CA 1.023 57.370 56.287 0.099 0.000 0.940 126 K CB -0.229 32.321 32.500 0.083 0.000 0.729 126 K HN 0.265 nan 8.250 nan 0.000 0.451 127 I N 0.027 120.650 120.570 0.087 0.000 2.899 127 I HA -0.105 4.065 4.170 0.000 0.000 0.257 127 I C 1.566 177.733 176.117 0.083 0.000 1.115 127 I CA 0.424 61.769 61.300 0.075 0.000 1.451 127 I CB 0.151 38.186 38.000 0.059 0.000 1.251 127 I HN -0.089 nan 8.210 nan 0.000 0.456 128 K N 1.137 121.607 120.400 0.117 0.000 2.439 128 K HA 0.023 4.343 4.320 0.000 0.000 0.197 128 K C 1.621 178.356 176.600 0.224 0.000 1.041 128 K CA 0.894 57.280 56.287 0.164 0.000 0.970 128 K CB -0.093 32.584 32.500 0.295 0.000 0.773 128 K HN 0.365 nan 8.250 nan 0.000 0.479 129 G N 0.475 109.377 108.800 0.170 0.000 3.141 129 G HA2 -0.002 3.958 3.960 0.000 0.000 0.218 129 G HA3 -0.002 3.958 3.960 0.000 0.000 0.218 129 G C 1.183 176.140 174.900 0.094 0.000 1.170 129 G CA -0.243 44.948 45.100 0.152 0.000 0.769 129 G HN 0.069 nan 8.290 nan 0.000 0.546 130 L N 0.374 121.638 121.223 0.067 0.000 2.083 130 L HA -0.026 4.314 4.340 0.000 0.000 0.209 130 L C -0.079 176.791 176.870 -0.001 0.000 1.083 130 L CA 1.016 55.865 54.840 0.016 0.000 0.752 130 L CB -0.990 41.080 42.059 0.018 0.000 0.899 130 L HN 0.107 nan 8.230 nan 0.000 0.433 131 P HA -0.190 nan 4.420 nan 0.000 0.217 131 P C 1.767 179.059 177.300 -0.012 0.000 1.150 131 P CA 1.031 64.132 63.100 0.002 0.000 0.832 131 P CB 0.064 31.772 31.700 0.013 0.000 0.787 132 L N -0.893 120.341 121.223 0.018 0.000 2.083 132 L HA -0.144 4.196 4.340 0.000 0.000 0.209 132 L C 1.940 178.829 176.870 0.032 0.000 1.083 132 L CA 1.942 56.774 54.840 -0.014 0.000 0.752 132 L CB -1.177 40.918 42.059 0.060 0.000 0.899 132 L HN -0.122 nan 8.230 nan 0.000 0.433 133 I N -0.470 120.135 120.570 0.057 0.000 2.286 133 I HA -0.266 3.904 4.170 0.000 0.000 0.248 133 I C 2.526 178.672 176.117 0.048 0.000 1.115 133 I CA 1.288 62.625 61.300 0.062 0.000 1.392 133 I CB -1.255 36.574 38.000 -0.286 0.000 1.065 133 I HN 0.485 nan 8.210 nan 0.000 0.418 134 Q N 0.072 119.840 119.800 -0.054 0.000 2.119 134 Q HA -0.209 4.132 4.340 0.000 0.000 0.201 134 Q C 2.224 178.091 176.000 -0.222 0.000 0.972 134 Q CA 1.204 56.921 55.803 -0.143 0.000 0.847 134 Q CB -0.081 28.584 28.738 -0.121 0.000 0.903 134 Q HN 0.590 nan 8.270 nan 0.000 0.433 135 Q N -0.370 119.337 119.800 -0.155 0.000 2.084 135 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 135 Q C 1.768 177.563 176.000 -0.341 0.000 0.978 135 Q CA 1.135 56.815 55.803 -0.204 0.000 0.844 135 Q CB -0.075 28.487 28.738 -0.292 0.000 0.898 135 Q HN 0.297 nan 8.270 nan 0.000 0.426 136 F N 1.424 121.124 119.950 -0.418 0.000 2.134 136 F HA -0.200 4.327 4.527 0.000 0.000 0.299 136 F C 2.461 177.700 175.800 -0.934 0.000 1.097 136 F CA 1.182 58.656 58.000 -0.877 0.000 1.264 136 F CB -0.265 38.219 39.000 -0.861 0.000 1.001 136 F HN 0.111 nan 8.300 nan 0.000 0.479 137 E N -0.215 119.866 120.200 -0.198 0.000 2.085 137 E HA -0.234 4.116 4.350 0.000 0.000 0.194 137 E C 2.254 178.851 176.600 -0.005 0.000 0.994 137 E CA 1.566 57.993 56.400 0.046 0.000 0.801 137 E CB -0.313 29.450 29.700 0.106 0.000 0.743 137 E HN 0.440 nan 8.360 nan 0.000 0.453 138 H N 0.230 119.288 119.070 -0.020 0.000 2.357 138 H HA -0.029 4.527 4.556 0.000 0.000 0.301 138 H C 2.436 177.790 175.328 0.044 0.000 1.082 138 H CA 1.161 57.224 56.048 0.026 0.000 1.342 138 H CB -0.306 29.433 29.762 -0.037 0.000 1.389 138 H HN 0.223 nan 8.280 nan 0.000 0.511 139 I N 0.131 120.676 120.570 -0.042 0.000 2.179 139 I HA -0.279 3.892 4.170 0.000 0.000 0.242 139 I C 2.083 178.284 176.117 0.140 0.000 1.088 139 I CA 1.154 62.407 61.300 -0.079 0.000 1.357 139 I CB -0.337 37.416 38.000 -0.411 0.000 1.051 139 I HN 0.027 nan 8.210 nan 0.000 0.409 140 F N 0.206 120.206 119.950 0.084 0.000 2.146 140 F HA -0.206 4.321 4.527 0.000 0.000 0.298 140 F C 2.631 178.515 175.800 0.139 0.000 1.096 140 F CA 1.636 59.674 58.000 0.064 0.000 1.275 140 F CB -1.488 37.451 39.000 -0.102 0.000 1.008 140 F HN 0.141 nan 8.300 nan 0.000 0.480 141 H N -0.798 118.447 119.070 0.291 0.000 2.353 141 H HA -0.226 4.330 4.556 0.000 0.000 0.300 141 H C 2.149 177.597 175.328 0.200 0.000 1.090 141 H CA 1.868 58.050 56.048 0.222 0.000 1.327 141 H CB -0.586 29.311 29.762 0.225 0.000 1.383 141 H HN 0.158 nan 8.280 nan 0.000 0.508 142 F N 0.084 120.130 119.950 0.160 0.000 2.126 142 F HA -0.205 4.322 4.527 0.000 0.000 0.299 142 F C 1.836 177.652 175.800 0.027 0.000 1.096 142 F CA 1.330 59.378 58.000 0.079 0.000 1.255 142 F CB -0.109 38.954 39.000 0.106 0.000 0.997 142 F HN 0.177 nan 8.300 nan 0.000 0.479 143 M N 0.018 119.725 119.600 0.177 0.000 2.562 143 M HA 0.206 4.686 4.480 0.000 0.000 0.257 143 M C 1.915 178.154 176.300 -0.102 0.000 1.099 143 M CA 1.074 56.388 55.300 0.024 0.000 1.099 143 M CB -1.610 31.077 32.600 0.145 0.000 1.427 143 M HN 0.429 nan 8.290 nan 0.000 0.489 144 G N 1.125 109.862 108.800 -0.105 0.000 2.159 144 G HA2 -0.261 3.699 3.960 0.000 0.000 0.256 144 G HA3 -0.261 3.699 3.960 0.000 0.000 0.256 144 G C 0.176 175.036 174.900 -0.066 0.000 0.977 144 G CA 0.170 45.187 45.100 -0.139 0.000 0.652 144 G HN 0.442 nan 8.290 nan 0.000 0.531 145 M N 1.314 120.909 119.600 -0.009 0.000 2.235 145 M HA 0.451 4.931 4.480 0.000 0.000 0.351 145 M C 0.564 176.854 176.300 -0.016 0.000 1.178 145 M CA -0.063 55.213 55.300 -0.041 0.000 1.143 145 M CB 1.245 33.801 32.600 -0.074 0.000 1.530 145 M HN 0.056 nan 8.290 nan 0.000 0.461 146 S N 2.596 118.256 115.700 -0.066 0.000 2.474 146 S HA 0.270 4.741 4.470 0.000 0.000 0.276 146 S C -0.633 173.928 174.600 -0.066 0.000 1.227 146 S CA -0.509 57.675 58.200 -0.026 0.000 1.050 146 S CB 0.142 63.309 63.200 -0.054 0.000 0.939 146 S HN 0.432 nan 8.310 nan 0.000 0.490 147 F N 4.836 124.709 119.950 -0.128 0.000 2.462 147 F HA 0.339 4.866 4.527 0.000 0.000 0.354 147 F C 0.959 176.634 175.800 -0.208 0.000 1.192 147 F CA -1.545 56.359 58.000 -0.159 0.000 1.173 147 F CB 0.082 39.178 39.000 0.161 0.000 1.402 147 F HN 0.463 nan 8.300 nan 0.000 0.595 148 K N 2.911 123.152 120.400 -0.265 0.000 2.296 148 K HA 0.255 4.575 4.320 0.000 0.000 0.200 148 K C 0.964 177.340 176.600 -0.373 0.000 1.048 148 K CA 0.683 56.700 56.287 -0.450 0.000 0.966 148 K CB -0.145 31.899 32.500 -0.759 0.000 0.754 148 K HN 0.697 nan 8.250 nan 0.000 0.466 149 G N 0.216 108.807 108.800 -0.348 0.000 2.355 149 G HA2 0.408 4.368 3.960 0.000 0.000 0.296 149 G HA3 0.408 4.368 3.960 0.000 0.000 0.296 149 G C -2.016 172.959 174.900 0.125 0.000 1.507 149 G CA -0.906 44.121 45.100 -0.120 0.000 0.823 149 G HN 0.082 nan 8.290 nan 0.000 0.569 150 Y N -2.333 117.966 120.300 -0.000 0.000 2.609 150 Y HA 0.813 5.363 4.550 0.000 0.000 0.336 150 Y C -1.268 174.671 175.900 0.064 0.000 1.129 150 Y CA -1.639 56.520 58.100 0.098 0.000 1.040 150 Y CB 1.638 40.163 38.460 0.109 0.000 1.310 150 Y HN 0.666 nan 8.280 nan 0.000 0.460 151 V N 3.371 123.414 119.914 0.215 0.000 2.623 151 V HA 0.436 4.556 4.120 0.000 0.000 0.304 151 V C -0.768 175.443 176.094 0.195 0.000 1.054 151 V CA -0.766 61.604 62.300 0.117 0.000 0.882 151 V CB 1.780 33.631 31.823 0.047 0.000 1.002 151 V HN 0.772 nan 8.190 nan 0.000 0.424 152 L N 4.061 125.403 121.223 0.198 0.000 2.295 152 L HA 0.892 5.232 4.340 0.000 0.000 0.285 152 L C 0.663 177.593 176.870 0.100 0.000 1.035 152 L CA -0.092 54.846 54.840 0.164 0.000 0.806 152 L CB 1.797 43.968 42.059 0.187 0.000 1.214 152 L HN 0.787 nan 8.230 nan 0.000 0.426 153 G N 1.602 110.447 108.800 0.075 0.000 2.533 153 G HA2 0.534 4.494 3.960 0.000 0.000 0.304 153 G HA3 0.534 4.494 3.960 0.000 0.000 0.304 153 G C -1.703 173.218 174.900 0.035 0.000 1.263 153 G CA -0.341 44.787 45.100 0.047 0.000 0.964 153 G HN 0.531 nan 8.290 nan 0.000 0.479 154 E N -0.380 119.834 120.200 0.023 0.000 2.171 154 E HA 0.640 4.991 4.350 0.000 0.000 0.271 154 E C -0.132 176.470 176.600 0.003 0.000 0.916 154 E CA -0.720 55.689 56.400 0.015 0.000 0.774 154 E CB 1.592 31.303 29.700 0.018 0.000 1.128 154 E HN 0.824 nan 8.360 nan 0.000 0.403 155 G N 2.717 111.517 108.800 -0.001 0.000 2.616 155 G HA2 0.132 4.092 3.960 0.000 0.000 0.294 155 G HA3 0.132 4.092 3.960 0.000 0.000 0.294 155 G C -0.577 174.318 174.900 -0.007 0.000 1.489 155 G CA -0.462 44.635 45.100 -0.005 0.000 0.836 155 G HN 0.538 nan 8.290 nan 0.000 0.527 156 N N -0.811 117.884 118.700 -0.009 0.000 2.612 156 N HA 0.127 4.867 4.740 0.000 0.000 0.224 156 N C 0.244 175.751 175.510 -0.006 0.000 1.051 156 N CA 0.300 53.343 53.050 -0.012 0.000 0.889 156 N CB 0.638 39.115 38.487 -0.017 0.000 1.449 156 N HN 0.275 nan 8.380 nan 0.000 0.442 157 R N 1.149 121.646 120.500 -0.005 0.000 2.778 157 R HA 0.507 4.847 4.340 0.000 0.000 0.277 157 R C -2.522 173.777 176.300 -0.001 0.000 0.977 157 R CA -2.248 53.851 56.100 -0.002 0.000 0.950 157 R CB 0.477 30.774 30.300 -0.005 0.000 1.165 157 R HN -0.049 nan 8.270 nan 0.000 0.474 158 P HA -0.049 nan 4.420 nan 0.000 0.263 158 P C 0.710 178.008 177.300 -0.004 0.000 1.168 158 P CA 1.462 64.563 63.100 0.002 0.000 0.759 158 P CB 0.392 32.093 31.700 0.003 0.000 0.782 159 G N 3.080 111.877 108.800 -0.005 0.000 2.284 159 G HA2 -0.295 3.665 3.960 0.000 0.000 0.247 159 G HA3 -0.295 3.665 3.960 0.000 0.000 0.247 159 G C 1.148 176.037 174.900 -0.018 0.000 1.012 159 G CA 0.426 45.520 45.100 -0.011 0.000 0.618 159 G HN 0.446 nan 8.290 nan 0.000 0.521 160 D N 0.239 120.629 120.400 -0.016 0.000 2.190 160 D HA -0.066 4.574 4.640 0.000 0.000 0.200 160 D C 2.272 178.553 176.300 -0.031 0.000 0.992 160 D CA 1.281 55.269 54.000 -0.021 0.000 0.854 160 D CB -0.169 40.623 40.800 -0.014 0.000 0.936 160 D HN 0.489 nan 8.370 nan 0.000 0.462 161 I N 0.564 121.119 120.570 -0.025 0.000 2.454 161 I HA -0.185 3.985 4.170 0.000 0.000 0.254 161 I C 1.866 177.950 176.117 -0.054 0.000 1.156 161 I CA 0.813 62.096 61.300 -0.029 0.000 1.433 161 I CB -0.081 37.912 38.000 -0.012 0.000 1.082 161 I HN -0.016 nan 8.210 nan 0.000 0.432 162 L N -0.189 120.999 121.223 -0.057 0.000 2.549 162 L HA -0.077 4.263 4.340 0.000 0.000 0.229 162 L C 2.112 178.889 176.870 -0.154 0.000 1.158 162 L CA 0.653 55.445 54.840 -0.080 0.000 0.842 162 L CB -0.542 41.486 42.059 -0.052 0.000 0.952 162 L HN 0.172 nan 8.230 nan 0.000 0.452 163 R N -1.025 119.380 120.500 -0.158 0.000 2.312 163 R HA 0.031 4.371 4.340 0.000 0.000 0.205 163 R C 0.242 176.356 176.300 -0.310 0.000 0.904 163 R CA -0.049 55.903 56.100 -0.246 0.000 1.052 163 R CB 0.127 30.356 30.300 -0.118 0.000 1.014 163 R HN 0.084 nan 8.270 nan 0.000 0.503 164 D N 1.058 121.345 120.400 -0.189 0.000 2.517 164 D HA 0.001 4.641 4.640 0.000 0.000 0.220 164 D C 0.973 177.216 176.300 -0.095 0.000 1.158 164 D CA 0.028 53.968 54.000 -0.101 0.000 0.992 164 D CB 0.178 40.957 40.800 -0.036 0.000 1.058 164 D HN 0.196 nan 8.370 nan 0.000 0.516 165 H N 1.658 120.733 119.070 0.008 0.000 2.319 165 H HA -0.185 4.372 4.556 0.000 0.000 0.297 165 H C 1.635 176.966 175.328 0.005 0.000 1.097 165 H CA 1.365 57.416 56.048 0.006 0.000 1.285 165 H CB 0.162 29.927 29.762 0.005 0.000 1.368 165 H HN 0.540 nan 8.280 nan 0.000 0.495 166 Q N 0.565 120.444 119.800 0.133 0.000 2.050 166 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 166 Q C 2.472 178.497 176.000 0.041 0.000 0.980 166 Q CA 1.433 57.279 55.803 0.072 0.000 0.840 166 Q CB -0.022 28.750 28.738 0.057 0.000 0.898 166 Q HN 0.410 nan 8.270 nan 0.000 0.424 167 A N 0.692 123.532 122.820 0.033 0.000 1.898 167 A HA -0.136 4.184 4.320 0.000 0.000 0.216 167 A C 2.063 179.654 177.584 0.012 0.000 1.181 167 A CA 1.065 53.114 52.037 0.020 0.000 0.620 167 A CB -0.687 18.325 19.000 0.020 0.000 0.819 167 A HN 0.453 nan 8.150 nan 0.000 0.442 168 L N -0.555 120.674 121.223 0.009 0.000 2.046 168 L HA -0.174 4.166 4.340 0.000 0.000 0.208 168 L C 2.989 179.869 176.870 0.016 0.000 1.077 168 L CA 1.633 56.477 54.840 0.007 0.000 0.747 168 L CB -0.436 41.621 42.059 -0.003 0.000 0.896 168 L HN 0.557 nan 8.230 nan 0.000 0.432 169 S N -0.231 115.487 115.700 0.030 0.000 2.356 169 S HA -0.184 4.286 4.470 0.000 0.000 0.223 169 S C 2.133 176.737 174.600 0.006 0.000 1.032 169 S CA 1.247 59.462 58.200 0.025 0.000 1.005 169 S CB -0.089 63.132 63.200 0.034 0.000 0.867 169 S HN 0.419 nan 8.310 nan 0.000 0.449 170 A N 1.455 124.275 122.820 -0.001 0.000 1.902 170 A HA 0.207 4.527 4.320 0.000 0.000 0.217 170 A C 2.509 180.076 177.584 -0.028 0.000 1.181 170 A CA 1.924 53.947 52.037 -0.023 0.000 0.623 170 A CB -1.455 17.525 19.000 -0.034 0.000 0.818 170 A HN 0.831 nan 8.150 nan 0.000 0.443 171 A N 0.301 123.110 122.820 -0.018 0.000 1.898 171 A HA -0.083 4.237 4.320 0.000 0.000 0.216 171 A C 2.504 180.069 177.584 -0.031 0.000 1.181 171 A CA 2.299 54.318 52.037 -0.029 0.000 0.620 171 A CB -0.984 18.006 19.000 -0.016 0.000 0.819 171 A HN 1.039 nan 8.150 nan 0.000 0.442 172 S N -0.243 115.452 115.700 -0.007 0.000 2.419 172 S HA -0.137 4.333 4.470 0.000 0.000 0.233 172 S C 1.793 176.400 174.600 0.012 0.000 1.016 172 S CA 1.254 59.460 58.200 0.011 0.000 0.974 172 S CB -0.355 62.857 63.200 0.021 0.000 0.786 172 S HN 0.614 nan 8.310 nan 0.000 0.492 173 R N -0.176 120.321 120.500 -0.004 0.000 2.300 173 R HA 0.347 4.687 4.340 0.000 0.000 0.199 173 R C 1.821 178.108 176.300 -0.022 0.000 0.920 173 R CA 0.096 56.194 56.100 -0.003 0.000 1.046 173 R CB -0.337 29.959 30.300 -0.006 0.000 0.984 173 R HN 0.285 nan 8.270 nan 0.000 0.493 174 L N 0.963 122.149 121.223 -0.062 0.000 1.997 174 L HA -0.197 4.143 4.340 0.000 0.000 0.216 174 L C 1.518 178.294 176.870 -0.156 0.000 1.074 174 L CA 1.935 56.709 54.840 -0.109 0.000 0.763 174 L CB -0.143 41.801 42.059 -0.192 0.000 0.890 174 L HN 0.182 nan 8.230 nan 0.000 0.434 175 L N -1.409 119.686 121.223 -0.214 0.000 2.628 175 L HA 0.098 4.438 4.340 0.000 0.000 0.229 175 L C 0.319 177.222 176.870 0.055 0.000 1.137 175 L CA -0.423 54.292 54.840 -0.208 0.000 0.909 175 L CB -0.248 41.492 42.059 -0.533 0.000 1.137 175 L HN -0.006 nan 8.230 nan 0.000 0.470 176 K N 0.600 121.041 120.400 0.069 0.000 2.350 176 K HA 0.137 4.457 4.320 0.000 0.000 0.279 176 K C 1.086 177.727 176.600 0.069 0.000 1.027 176 K CA 0.063 56.404 56.287 0.090 0.000 0.969 176 K CB 0.659 33.193 32.500 0.057 0.000 0.954 176 K HN -0.110 nan 8.250 nan 0.000 0.474 177 R N 0.322 120.864 120.500 0.070 0.000 2.189 177 R HA 0.092 4.432 4.340 0.000 0.000 0.203 177 R C -0.058 176.263 176.300 0.036 0.000 1.012 177 R CA 0.335 56.469 56.100 0.056 0.000 1.015 177 R CB 0.483 30.818 30.300 0.059 0.000 0.938 177 R HN 0.515 nan 8.270 nan 0.000 0.472 178 S N 0.510 116.228 115.700 0.030 0.000 2.605 178 S HA 0.259 4.730 4.470 0.000 0.000 0.279 178 S C -1.820 172.788 174.600 0.014 0.000 1.166 178 S CA -0.803 57.407 58.200 0.018 0.000 0.975 178 S CB 1.347 64.555 63.200 0.014 0.000 1.111 178 S HN 0.127 nan 8.310 nan 0.000 0.465 179 D N 0.000 120.407 120.400 0.011 0.000 6.856 179 D HA 0.000 4.640 4.640 0.000 0.000 0.175 179 D CA 0.000 54.005 54.000 0.008 0.000 0.868 179 D CB 0.000 40.806 40.800 0.010 0.000 0.688 179 D HN 0.000 nan 8.370 nan 0.000 0.683