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 1on0_1_C DATA FIRST_RESID 2 DATA SEQUENCE TIXLTPXQTE EFRSYLTYTT KHYAEEKVKA GTWLPEDAQL LSKQVFTDLL DATA SEQUENCE PRGLETPHHH LWSLKLNEKD IVGWLWIHAE PEHPQQEAFI YDFGLYEPYR DATA SEQUENCE GKGYAKQALA ALDQAARSXG IRKLSLHVFA HNQTARKLYE QTGFQETDVV DATA SEQUENCE XSKKLL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.597 174.700 -0.171 0.000 1.109 2 T CA 0.000 62.041 62.100 -0.099 0.000 1.349 2 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 6 T N 2.236 116.791 114.554 0.001 0.000 3.097 6 T HA 0.671 5.021 4.350 0.000 0.000 0.332 6 T C -2.869 172.037 174.700 0.342 0.000 1.269 6 T CA -0.947 61.230 62.100 0.129 0.000 1.076 6 T CB 1.908 70.820 68.868 0.073 0.000 1.209 6 T HN 0.408 nan 8.240 nan 0.000 0.474 10 T N 0.138 114.734 114.554 0.070 0.000 2.720 10 T HA -0.149 4.201 4.350 0.000 0.000 0.268 10 T C 1.102 175.896 174.700 0.158 0.000 1.037 10 T CA 2.197 64.367 62.100 0.117 0.000 1.144 10 T CB 0.287 69.195 68.868 0.067 0.000 0.864 10 T HN 0.354 nan 8.240 nan 0.000 0.444 11 E N 0.752 121.013 120.200 0.102 0.000 2.106 11 E HA -0.055 4.295 4.350 0.000 0.000 0.192 11 E C 2.367 179.029 176.600 0.104 0.000 0.984 11 E CA 0.688 57.137 56.400 0.082 0.000 0.806 11 E CB -0.341 29.390 29.700 0.051 0.000 0.750 11 E HN 0.550 nan 8.360 nan 0.000 0.458 12 E N 0.321 120.600 120.200 0.132 0.000 2.058 12 E HA -0.165 4.185 4.350 0.000 0.000 0.194 12 E C 1.923 178.667 176.600 0.240 0.000 0.997 12 E CA 0.546 57.047 56.400 0.169 0.000 0.801 12 E CB -0.354 29.451 29.700 0.175 0.000 0.746 12 E HN 0.198 nan 8.360 nan 0.000 0.450 13 F N 1.697 121.698 119.950 0.085 0.000 2.161 13 F HA -0.205 4.322 4.527 0.000 0.000 0.300 13 F C 2.463 178.290 175.800 0.045 0.000 1.089 13 F CA 1.606 59.665 58.000 0.098 0.000 1.282 13 F CB -0.161 38.844 39.000 0.008 0.000 1.010 13 F HN -0.081 nan 8.300 nan 0.000 0.485 14 R N 0.343 120.821 120.500 -0.037 0.000 2.070 14 R HA -0.109 4.231 4.340 0.000 0.000 0.233 14 R C 2.371 178.568 176.300 -0.171 0.000 1.137 14 R CA 2.147 58.141 56.100 -0.175 0.000 0.945 14 R CB -0.944 29.330 30.300 -0.044 0.000 0.845 14 R HN 0.264 nan 8.270 nan 0.000 0.430 15 S N -0.429 115.245 115.700 -0.044 0.000 2.383 15 S HA -0.134 4.336 4.470 0.000 0.000 0.227 15 S C 1.531 176.124 174.600 -0.012 0.000 1.026 15 S CA 1.139 59.331 58.200 -0.012 0.000 0.981 15 S CB -0.570 62.656 63.200 0.043 0.000 0.818 15 S HN 0.476 nan 8.310 nan 0.000 0.472 16 Y N 2.442 122.685 120.300 -0.094 0.000 2.114 16 Y HA -0.105 4.445 4.550 0.000 0.000 0.284 16 Y C 2.080 177.775 175.900 -0.341 0.000 1.143 16 Y CA 1.148 59.149 58.100 -0.165 0.000 1.135 16 Y CB -0.850 37.544 38.460 -0.112 0.000 0.980 16 Y HN 0.157 nan 8.280 nan 0.000 0.499 17 L N 0.154 120.841 121.223 -0.893 0.000 2.081 17 L HA -0.223 4.118 4.340 0.000 0.000 0.212 17 L C 2.199 178.613 176.870 -0.760 0.000 1.080 17 L CA 2.602 56.797 54.840 -1.074 0.000 0.754 17 L CB -1.108 40.320 42.059 -1.052 0.000 0.893 17 L HN 0.384 nan 8.230 nan 0.000 0.433 18 T N -1.845 112.426 114.554 -0.471 0.000 2.639 18 T HA -0.243 4.107 4.350 0.000 0.000 0.261 18 T C 1.622 176.189 174.700 -0.222 0.000 1.053 18 T CA 1.637 63.572 62.100 -0.274 0.000 1.158 18 T CB -0.642 68.140 68.868 -0.144 0.000 0.863 18 T HN 0.481 nan 8.240 nan 0.000 0.413 19 Y N 1.260 121.390 120.300 -0.282 0.000 2.365 19 Y HA -0.155 4.396 4.550 0.000 0.000 0.287 19 Y C 2.486 178.211 175.900 -0.293 0.000 1.162 19 Y CA 1.430 59.406 58.100 -0.208 0.000 1.260 19 Y CB -0.375 38.008 38.460 -0.127 0.000 0.976 19 Y HN 0.155 nan 8.280 nan 0.000 0.548 20 T N -1.851 112.345 114.554 -0.597 0.000 3.034 20 T HA -0.015 4.335 4.350 0.000 0.000 0.248 20 T C 1.729 176.177 174.700 -0.419 0.000 1.040 20 T CA 1.324 63.042 62.100 -0.637 0.000 1.107 20 T CB -0.212 68.053 68.868 -1.004 0.000 0.932 20 T HN 0.357 nan 8.240 nan 0.000 0.474 21 T N 1.775 116.000 114.554 -0.548 0.000 2.867 21 T HA -0.007 4.343 4.350 0.000 0.000 0.268 21 T C 1.932 176.690 174.700 0.096 0.000 1.057 21 T CA 0.834 62.820 62.100 -0.191 0.000 1.136 21 T CB -0.038 68.708 68.868 -0.204 0.000 0.874 21 T HN 0.176 nan 8.240 nan 0.000 0.466 22 K N 0.517 120.900 120.400 -0.027 0.000 2.116 22 K HA -0.086 4.234 4.320 0.000 0.000 0.203 22 K C 2.101 178.732 176.600 0.052 0.000 1.052 22 K CA 1.212 57.512 56.287 0.021 0.000 0.952 22 K CB -0.270 32.214 32.500 -0.026 0.000 0.729 22 K HN 0.391 nan 8.250 nan 0.000 0.446 23 H N -0.726 118.280 119.070 -0.106 0.000 2.395 23 H HA -0.119 4.437 4.556 0.000 0.000 0.299 23 H C 1.642 177.014 175.328 0.072 0.000 1.070 23 H CA 1.833 57.829 56.048 -0.086 0.000 1.356 23 H CB -0.280 29.353 29.762 -0.215 0.000 1.401 23 H HN 0.212 nan 8.280 nan 0.000 0.524 24 Y N 0.057 120.425 120.300 0.113 0.000 2.497 24 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 24 Y C 2.228 178.165 175.900 0.061 0.000 1.137 24 Y CA 0.995 59.197 58.100 0.170 0.000 1.285 24 Y CB -0.239 38.518 38.460 0.496 0.000 0.991 24 Y HN 0.352 nan 8.280 nan 0.000 0.556 25 A N -0.760 122.173 122.820 0.188 0.000 1.997 25 A HA -0.029 4.291 4.320 0.000 0.000 0.212 25 A C 2.114 179.677 177.584 -0.035 0.000 1.178 25 A CA 0.879 53.021 52.037 0.175 0.000 0.698 25 A CB -0.366 18.772 19.000 0.230 0.000 0.842 25 A HN 0.370 nan 8.150 nan 0.000 0.458 26 E N 0.202 120.321 120.200 -0.134 0.000 2.208 26 E HA -0.139 4.211 4.350 0.000 0.000 0.193 26 E C 1.416 177.803 176.600 -0.356 0.000 0.988 26 E CA 0.808 57.086 56.400 -0.203 0.000 0.828 26 E CB 0.042 29.630 29.700 -0.188 0.000 0.763 26 E HN 0.578 nan 8.360 nan 0.000 0.478 27 E N 0.155 120.022 120.200 -0.556 0.000 2.140 27 E HA -0.051 4.300 4.350 0.000 0.000 0.191 27 E C 1.902 178.024 176.600 -0.797 0.000 0.973 27 E CA 0.297 56.226 56.400 -0.785 0.000 0.829 27 E CB 0.016 28.907 29.700 -1.348 0.000 0.781 27 E HN 0.017 nan 8.360 nan 0.000 0.466 28 K N 0.949 120.908 120.400 -0.734 0.000 2.362 28 K HA -0.014 4.306 4.320 0.000 0.000 0.200 28 K C 2.000 178.461 176.600 -0.232 0.000 1.046 28 K CA 0.339 56.280 56.287 -0.578 0.000 0.952 28 K CB 0.060 32.103 32.500 -0.762 0.000 0.753 28 K HN 0.012 nan 8.250 nan 0.000 0.466 29 V N 0.292 120.114 119.914 -0.153 0.000 2.575 29 V HA -0.039 4.081 4.120 0.000 0.000 0.242 29 V C 2.079 178.118 176.094 -0.092 0.000 1.045 29 V CA 0.910 63.179 62.300 -0.052 0.000 1.065 29 V CB -0.178 31.629 31.823 -0.028 0.000 0.717 29 V HN 0.194 nan 8.190 nan 0.000 0.467 30 K N 0.491 120.784 120.400 -0.178 0.000 2.555 30 K HA 0.049 4.369 4.320 0.000 0.000 0.193 30 K C 1.424 177.984 176.600 -0.068 0.000 1.032 30 K CA 0.866 57.026 56.287 -0.212 0.000 1.004 30 K CB 0.000 32.208 32.500 -0.487 0.000 0.804 30 K HN 0.467 nan 8.250 nan 0.000 0.496 31 A N -0.969 121.849 122.820 -0.003 0.000 2.419 31 A HA 0.331 4.651 4.320 0.000 0.000 0.233 31 A C 1.334 178.935 177.584 0.028 0.000 1.217 31 A CA 0.513 52.596 52.037 0.077 0.000 0.944 31 A CB 0.310 19.358 19.000 0.080 0.000 1.025 31 A HN 0.386 nan 8.150 nan 0.000 0.524 32 G N -0.849 107.954 108.800 0.006 0.000 2.320 32 G HA2 -0.384 3.576 3.960 0.000 0.000 0.242 32 G HA3 -0.384 3.576 3.960 0.000 0.000 0.242 32 G C 1.316 176.246 174.900 0.050 0.000 1.033 32 G CA 1.272 46.389 45.100 0.028 0.000 0.620 32 G HN 0.577 nan 8.290 nan 0.000 0.517 33 T N -0.491 114.068 114.554 0.008 0.000 2.653 33 T HA -0.145 4.205 4.350 0.000 0.000 0.267 33 T C 0.823 175.645 174.700 0.202 0.000 1.037 33 T CA 1.960 64.058 62.100 -0.004 0.000 1.159 33 T CB -0.139 68.585 68.868 -0.240 0.000 0.859 33 T HN 0.500 nan 8.240 nan 0.000 0.449 34 W N 0.284 121.585 121.300 0.002 0.000 2.761 34 W HA 0.638 5.298 4.660 0.000 0.000 0.340 34 W C -0.578 175.934 176.519 -0.012 0.000 1.072 34 W CA -2.258 55.086 57.345 -0.002 0.000 1.215 34 W CB 0.340 29.797 29.460 -0.003 0.000 1.420 34 W HN 0.014 nan 8.180 nan 0.000 0.519 35 L N 4.409 125.752 121.223 0.200 0.000 2.426 35 L HA 0.100 4.441 4.340 0.000 0.000 0.271 35 L C -1.030 175.890 176.870 0.084 0.000 1.169 35 L CA -1.337 53.563 54.840 0.099 0.000 0.836 35 L CB 0.445 42.534 42.059 0.050 0.000 1.112 35 L HN 0.121 nan 8.230 nan 0.000 0.465 36 P HA -0.219 nan 4.420 nan 0.000 0.217 36 P C 0.601 177.917 177.300 0.026 0.000 1.148 36 P CA 1.166 64.288 63.100 0.037 0.000 0.834 36 P CB 0.084 31.794 31.700 0.017 0.000 0.783 37 E N -1.223 118.985 120.200 0.013 0.000 2.370 37 E HA 0.043 4.394 4.350 0.000 0.000 0.194 37 E C -0.101 176.485 176.600 -0.025 0.000 1.057 37 E CA 0.399 56.797 56.400 -0.004 0.000 1.011 37 E CB -0.236 29.460 29.700 -0.007 0.000 1.132 37 E HN 0.184 nan 8.360 nan 0.000 0.450 38 D N -0.217 120.164 120.400 -0.031 0.000 2.123 38 D HA 0.251 4.891 4.640 0.000 0.000 0.323 38 D C 1.590 177.801 176.300 -0.149 0.000 1.075 38 D CA 0.890 54.826 54.000 -0.106 0.000 0.892 38 D CB 0.222 40.936 40.800 -0.144 0.000 1.716 38 D HN 0.157 nan 8.370 nan 0.000 0.531 39 A N 1.356 124.170 122.820 -0.011 0.000 1.863 39 A HA -0.313 4.008 4.320 0.000 0.000 0.218 39 A C 1.929 179.562 177.584 0.082 0.000 1.233 39 A CA 1.899 54.025 52.037 0.149 0.000 0.655 39 A CB -0.800 18.360 19.000 0.267 0.000 0.839 39 A HN 0.152 nan 8.150 nan 0.000 0.454 40 Q N -1.045 118.797 119.800 0.071 0.000 2.242 40 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 40 Q C 1.971 177.981 176.000 0.017 0.000 0.992 40 Q CA 1.778 57.617 55.803 0.059 0.000 0.889 40 Q CB -0.777 27.977 28.738 0.027 0.000 0.913 40 Q HN 0.630 nan 8.270 nan 0.000 0.422 41 L N -0.380 120.810 121.223 -0.055 0.000 2.209 41 L HA 0.014 4.354 4.340 0.000 0.000 0.207 41 L C 1.984 178.765 176.870 -0.149 0.000 1.094 41 L CA 1.050 55.836 54.840 -0.089 0.000 0.790 41 L CB -0.196 41.798 42.059 -0.108 0.000 0.932 41 L HN 0.097 nan 8.230 nan 0.000 0.447 42 L N -1.669 119.365 121.223 -0.316 0.000 2.131 42 L HA -0.057 4.283 4.340 0.000 0.000 0.206 42 L C 2.415 179.205 176.870 -0.132 0.000 1.087 42 L CA 0.783 55.305 54.840 -0.531 0.000 0.767 42 L CB -0.642 40.451 42.059 -1.610 0.000 0.917 42 L HN 0.134 nan 8.230 nan 0.000 0.441 43 S N 0.271 116.081 115.700 0.183 0.000 2.359 43 S HA -0.275 4.196 4.470 0.000 0.000 0.223 43 S C 1.963 176.762 174.600 0.333 0.000 1.039 43 S CA 1.816 60.316 58.200 0.499 0.000 1.042 43 S CB -0.256 63.290 63.200 0.576 0.000 0.915 43 S HN 0.340 nan 8.310 nan 0.000 0.439 44 K N 1.078 121.601 120.400 0.204 0.000 2.063 44 K HA -0.212 4.108 4.320 0.000 0.000 0.208 44 K C 2.383 179.041 176.600 0.095 0.000 1.048 44 K CA 1.667 58.038 56.287 0.140 0.000 0.928 44 K CB -0.234 32.294 32.500 0.048 0.000 0.713 44 K HN 0.374 nan 8.250 nan 0.000 0.442 45 Q N 0.214 120.035 119.800 0.034 0.000 2.124 45 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 45 Q C 1.983 177.984 176.000 0.002 0.000 0.977 45 Q CA 1.522 57.326 55.803 0.002 0.000 0.850 45 Q CB 0.145 28.859 28.738 -0.040 0.000 0.901 45 Q HN 0.236 nan 8.270 nan 0.000 0.429 46 V N 0.204 120.115 119.914 -0.004 0.000 2.295 46 V HA -0.234 3.886 4.120 0.000 0.000 0.246 46 V C 1.845 177.802 176.094 -0.229 0.000 1.049 46 V CA 1.709 63.934 62.300 -0.126 0.000 1.024 46 V CB -0.559 31.152 31.823 -0.187 0.000 0.648 46 V HN 0.341 nan 8.190 nan 0.000 0.447 47 F N 1.015 120.952 119.950 -0.022 0.000 2.325 47 F HA -0.105 4.422 4.527 0.000 0.000 0.299 47 F C 2.668 178.453 175.800 -0.025 0.000 1.090 47 F CA 1.551 59.543 58.000 -0.013 0.000 1.392 47 F CB -1.100 37.870 39.000 -0.049 0.000 1.053 47 F HN 0.299 nan 8.300 nan 0.000 0.521 48 T N -3.474 111.155 114.554 0.125 0.000 2.942 48 T HA -0.105 4.246 4.350 0.000 0.000 0.265 48 T C 1.465 176.175 174.700 0.017 0.000 1.062 48 T CA 1.283 63.417 62.100 0.057 0.000 1.139 48 T CB -0.310 68.577 68.868 0.030 0.000 0.883 48 T HN 0.048 nan 8.240 nan 0.000 0.468 49 D N 1.094 121.493 120.400 -0.002 0.000 2.234 49 D HA 0.145 4.785 4.640 0.000 0.000 0.205 49 D C 2.018 178.287 176.300 -0.050 0.000 0.962 49 D CA 0.453 54.438 54.000 -0.025 0.000 0.855 49 D CB -0.143 40.639 40.800 -0.030 0.000 0.951 49 D HN 0.361 nan 8.370 nan 0.000 0.500 50 L N -0.453 120.733 121.223 -0.062 0.000 2.131 50 L HA -0.036 4.304 4.340 0.000 0.000 0.206 50 L C 0.506 177.260 176.870 -0.193 0.000 1.087 50 L CA 0.549 55.319 54.840 -0.116 0.000 0.767 50 L CB 0.240 42.248 42.059 -0.084 0.000 0.917 50 L HN -0.023 nan 8.230 nan 0.000 0.441 51 L N 0.017 121.181 121.223 -0.099 0.000 2.709 51 L HA 0.279 4.619 4.340 0.000 0.000 0.236 51 L C -1.647 175.175 176.870 -0.080 0.000 1.266 51 L CA -1.512 53.230 54.840 -0.164 0.000 0.987 51 L CB 0.205 42.197 42.059 -0.111 0.000 1.306 51 L HN -0.156 nan 8.230 nan 0.000 0.467 52 P HA -0.073 nan 4.420 nan 0.000 0.218 52 P C 0.581 177.856 177.300 -0.043 0.000 1.148 52 P CA 1.273 64.348 63.100 -0.041 0.000 0.822 52 P CB 0.214 31.894 31.700 -0.033 0.000 0.784 53 R N -0.733 119.722 120.500 -0.075 0.000 2.791 53 R HA 0.368 4.708 4.340 0.000 0.000 0.357 53 R C 1.147 177.370 176.300 -0.129 0.000 1.173 53 R CA 0.230 56.281 56.100 -0.080 0.000 1.060 53 R CB -0.118 30.135 30.300 -0.079 0.000 1.406 53 R HN 0.097 nan 8.270 nan 0.000 0.580 54 G N 1.697 110.430 108.800 -0.111 0.000 2.652 54 G HA2 -0.376 3.584 3.960 0.000 0.000 0.318 54 G HA3 -0.376 3.584 3.960 0.000 0.000 0.318 54 G C 0.747 175.326 174.900 -0.536 0.000 1.295 54 G CA 0.251 45.222 45.100 -0.214 0.000 0.999 54 G HN 0.343 nan 8.290 nan 0.000 0.548 55 L N 1.418 122.157 121.223 -0.807 0.000 2.549 55 L HA 0.055 4.396 4.340 0.000 0.000 0.229 55 L C 2.161 178.801 176.870 -0.382 0.000 1.158 55 L CA 1.138 55.560 54.840 -0.697 0.000 0.842 55 L CB -0.227 41.436 42.059 -0.661 0.000 0.952 55 L HN 0.432 nan 8.230 nan 0.000 0.452 56 E N -0.907 119.121 120.200 -0.287 0.000 2.474 56 E HA 0.071 4.421 4.350 0.000 0.000 0.195 56 E C 0.418 176.922 176.600 -0.160 0.000 1.039 56 E CA 0.065 56.350 56.400 -0.192 0.000 0.881 56 E CB -0.046 29.570 29.700 -0.141 0.000 0.970 56 E HN 0.213 nan 8.360 nan 0.000 0.486 57 T N 5.238 119.686 114.554 -0.176 0.000 2.793 57 T HA 0.071 4.421 4.350 0.000 0.000 0.289 57 T C -2.249 172.447 174.700 -0.007 0.000 0.956 57 T CA -0.876 61.159 62.100 -0.108 0.000 1.177 57 T CB 0.506 69.243 68.868 -0.218 0.000 0.897 57 T HN 0.065 nan 8.240 nan 0.000 0.533 58 P HA -0.052 nan 4.420 nan 0.000 0.264 58 P C 0.350 177.649 177.300 -0.003 0.000 1.183 58 P CA 0.228 63.211 63.100 -0.195 0.000 0.763 58 P CB 0.302 31.789 31.700 -0.355 0.000 0.807 59 H N -1.628 117.487 119.070 0.075 0.000 3.641 59 H HA -0.148 4.408 4.556 0.000 0.000 0.193 59 H C 0.164 175.542 175.328 0.084 0.000 1.013 59 H CA 1.004 57.081 56.048 0.048 0.000 1.212 59 H CB -2.245 27.548 29.762 0.051 0.000 1.089 59 H HN 0.699 nan 8.280 nan 0.000 0.339 60 H N 0.844 120.026 119.070 0.187 0.000 2.488 60 H HA 0.359 4.915 4.556 0.000 0.000 0.322 60 H C -0.045 175.204 175.328 -0.132 0.000 1.078 60 H CA -0.368 55.870 56.048 0.317 0.000 1.260 60 H CB 0.848 30.816 29.762 0.343 0.000 1.425 60 H HN 0.247 nan 8.280 nan 0.000 0.471 61 H N 3.154 122.272 119.070 0.079 0.000 2.638 61 H HA 0.249 4.805 4.556 0.000 0.000 0.317 61 H C -0.617 174.416 175.328 -0.491 0.000 1.006 61 H CA -0.587 55.210 56.048 -0.419 0.000 1.222 61 H CB 0.684 29.939 29.762 -0.845 0.000 1.419 61 H HN 0.313 nan 8.280 nan 0.000 0.489 62 L N 3.512 124.503 121.223 -0.386 0.000 2.272 62 L HA 0.352 4.692 4.340 0.000 0.000 0.289 62 L C -0.789 175.971 176.870 -0.183 0.000 1.032 62 L CA -0.372 54.328 54.840 -0.233 0.000 0.810 62 L CB 0.734 42.610 42.059 -0.305 0.000 1.205 62 L HN 0.509 nan 8.230 nan 0.000 0.422 63 W N 1.392 122.785 121.300 0.156 0.000 2.844 63 W HA 0.515 5.176 4.660 0.000 0.000 0.340 63 W C -0.313 176.282 176.519 0.126 0.000 1.093 63 W CA -0.809 56.612 57.345 0.126 0.000 1.212 63 W CB 2.258 31.800 29.460 0.137 0.000 1.422 63 W HN 0.288 nan 8.180 nan 0.000 0.515 64 S N 2.163 118.069 115.700 0.342 0.000 2.541 64 S HA 0.564 5.034 4.470 0.000 0.000 0.283 64 S C -0.198 174.522 174.600 0.199 0.000 1.196 64 S CA -0.643 57.709 58.200 0.254 0.000 1.062 64 S CB 0.777 64.094 63.200 0.195 0.000 1.009 64 S HN 0.211 nan 8.310 nan 0.000 0.502 65 L N 3.547 124.870 121.223 0.167 0.000 2.257 65 L HA 0.454 4.794 4.340 0.000 0.000 0.290 65 L C 0.210 177.079 176.870 -0.002 0.000 1.044 65 L CA -0.260 54.624 54.840 0.073 0.000 0.810 65 L CB 0.551 42.649 42.059 0.065 0.000 1.193 65 L HN 0.399 nan 8.230 nan 0.000 0.425 66 K N 2.902 123.270 120.400 -0.054 0.000 2.221 66 K HA 0.360 4.680 4.320 0.000 0.000 0.258 66 K C 0.412 176.897 176.600 -0.193 0.000 0.944 66 K CA -0.551 55.668 56.287 -0.113 0.000 0.823 66 K CB 2.779 35.236 32.500 -0.072 0.000 1.113 66 K HN 0.539 nan 8.250 nan 0.000 0.431 67 L N 2.160 123.219 121.223 -0.274 0.000 2.286 67 L HA 0.092 4.432 4.340 0.000 0.000 0.203 67 L C -0.355 176.387 176.870 -0.213 0.000 1.068 67 L CA 0.832 55.466 54.840 -0.344 0.000 0.811 67 L CB 0.312 42.077 42.059 -0.491 0.000 0.989 67 L HN 0.768 nan 8.230 nan 0.000 0.467 68 N N -2.714 115.883 118.700 -0.172 0.000 2.934 68 N HA 0.134 4.874 4.740 0.000 0.000 0.253 68 N C -0.581 174.881 175.510 -0.080 0.000 1.466 68 N CA -0.707 52.279 53.050 -0.106 0.000 0.858 68 N CB 0.245 38.683 38.487 -0.082 0.000 1.459 68 N HN -0.243 nan 8.380 nan 0.000 0.532 69 E N -0.363 119.805 120.200 -0.052 0.000 2.505 69 E HA -0.058 4.292 4.350 0.000 0.000 0.197 69 E C 0.363 176.946 176.600 -0.028 0.000 1.111 69 E CA 0.330 56.709 56.400 -0.035 0.000 0.887 69 E CB -0.056 29.630 29.700 -0.024 0.000 0.913 69 E HN 0.507 nan 8.360 nan 0.000 0.517 70 K N 1.398 121.776 120.400 -0.036 0.000 2.313 70 K HA -0.010 4.310 4.320 0.000 0.000 0.197 70 K C -0.535 176.051 176.600 -0.023 0.000 1.061 70 K CA 0.778 57.053 56.287 -0.020 0.000 0.980 70 K CB 0.627 33.122 32.500 -0.008 0.000 0.888 70 K HN 0.183 nan 8.250 nan 0.000 0.502 71 D N -1.123 119.241 120.400 -0.061 0.000 2.648 71 D HA 0.256 4.896 4.640 0.000 0.000 0.244 71 D C -0.814 175.396 176.300 -0.151 0.000 1.244 71 D CA -0.549 53.404 54.000 -0.078 0.000 0.772 71 D CB 0.705 41.484 40.800 -0.034 0.000 1.379 71 D HN -0.051 nan 8.370 nan 0.000 0.428 72 I N 1.459 121.967 120.570 -0.103 0.000 2.321 72 I HA 0.209 4.379 4.170 0.000 0.000 0.291 72 I C 1.551 177.618 176.117 -0.084 0.000 0.998 72 I CA -0.924 60.340 61.300 -0.059 0.000 1.227 72 I CB 1.835 39.879 38.000 0.073 0.000 1.368 72 I HN 0.513 nan 8.210 nan 0.000 0.466 73 V N 2.966 122.763 119.914 -0.194 0.000 2.649 73 V HA 0.350 4.470 4.120 0.000 0.000 0.248 73 V C 0.881 177.162 176.094 0.311 0.000 1.054 73 V CA 1.141 63.344 62.300 -0.162 0.000 1.073 73 V CB -0.839 30.797 31.823 -0.312 0.000 0.699 73 V HN 0.842 nan 8.190 nan 0.000 0.463 74 G N -0.677 108.250 108.800 0.212 0.000 2.753 74 G HA2 0.554 4.515 3.960 0.000 0.000 0.303 74 G HA3 0.554 4.515 3.960 0.000 0.000 0.303 74 G C -2.010 173.016 174.900 0.211 0.000 1.242 74 G CA -0.421 44.723 45.100 0.072 0.000 0.810 74 G HN 0.800 nan 8.290 nan 0.000 0.515 75 W N -0.979 120.352 121.300 0.052 0.000 3.083 75 W HA 0.845 5.505 4.660 0.000 0.000 0.333 75 W C -2.010 174.669 176.519 0.266 0.000 1.217 75 W CA -1.419 55.965 57.345 0.065 0.000 1.170 75 W CB 1.706 31.045 29.460 -0.202 0.000 1.437 75 W HN 0.581 nan 8.180 nan 0.000 0.557 76 L N 3.789 125.336 121.223 0.539 0.000 2.562 76 L HA 0.461 4.801 4.340 0.000 0.000 0.266 76 L C -2.273 174.992 176.870 0.659 0.000 0.949 76 L CA -0.375 54.839 54.840 0.624 0.000 0.879 76 L CB 1.569 43.968 42.059 0.568 0.000 1.278 76 L HN 0.872 nan 8.230 nan 0.000 0.404 77 W N 8.342 129.902 121.300 0.435 0.000 2.554 77 W HA 0.672 5.332 4.660 0.000 0.000 0.324 77 W C -1.206 175.520 176.519 0.345 0.000 1.018 77 W CA -1.582 55.972 57.345 0.348 0.000 1.243 77 W CB 0.930 30.658 29.460 0.447 0.000 1.345 77 W HN 0.470 nan 8.180 nan 0.000 0.441 78 I N 2.636 123.535 120.570 0.548 0.000 2.892 78 I HA 0.642 4.812 4.170 0.000 0.000 0.306 78 I C -1.628 174.759 176.117 0.451 0.000 1.078 78 I CA -1.142 60.351 61.300 0.320 0.000 1.032 78 I CB 2.688 40.804 38.000 0.194 0.000 1.229 78 I HN 0.486 nan 8.210 nan 0.000 0.435 79 H N 3.831 123.028 119.070 0.211 0.000 2.800 79 H HA 0.726 5.282 4.556 0.000 0.000 0.322 79 H C -1.084 174.298 175.328 0.090 0.000 0.979 79 H CA -0.494 55.634 56.048 0.133 0.000 1.277 79 H CB 1.746 31.567 29.762 0.098 0.000 1.484 79 H HN 0.887 nan 8.280 nan 0.000 0.512 80 A N 4.907 127.561 122.820 -0.276 0.000 2.650 80 A HA 0.186 4.507 4.320 0.000 0.000 0.320 80 A C 0.252 177.559 177.584 -0.462 0.000 1.466 80 A CA -0.594 51.294 52.037 -0.248 0.000 1.099 80 A CB -0.543 18.422 19.000 -0.059 0.000 1.136 80 A HN 0.883 nan 8.150 nan 0.000 0.532 81 E N 4.363 124.317 120.200 -0.410 0.000 2.606 81 E HA 0.065 4.415 4.350 0.000 0.000 0.248 81 E C -1.901 174.588 176.600 -0.185 0.000 1.005 81 E CA -1.280 54.971 56.400 -0.248 0.000 0.946 81 E CB 0.504 30.245 29.700 0.067 0.000 0.928 81 E HN 0.469 nan 8.360 nan 0.000 0.494 82 P HA -0.021 nan 4.420 nan 0.000 0.268 82 P C -0.631 176.607 177.300 -0.102 0.000 1.204 82 P CA 0.204 63.137 63.100 -0.279 0.000 0.768 82 P CB 0.734 32.145 31.700 -0.482 0.000 0.842 83 E N -1.060 119.109 120.200 -0.053 0.000 2.722 83 E HA -0.235 4.115 4.350 0.000 0.000 0.265 83 E C 0.234 176.835 176.600 0.001 0.000 1.081 83 E CA 0.823 57.212 56.400 -0.019 0.000 0.781 83 E CB -2.514 27.169 29.700 -0.028 0.000 1.372 83 E HN 0.577 nan 8.360 nan 0.000 0.423 84 H N 0.657 119.690 119.070 -0.060 0.000 3.026 84 H HA 0.039 4.595 4.556 0.000 0.000 0.289 84 H C -1.232 174.076 175.328 -0.034 0.000 1.022 84 H CA -1.014 55.007 56.048 -0.045 0.000 1.477 84 H CB 0.925 30.657 29.762 -0.051 0.000 1.510 84 H HN -0.017 nan 8.280 nan 0.000 0.535 85 P HA -0.228 nan 4.420 nan 0.000 0.219 85 P C 0.334 177.719 177.300 0.141 0.000 1.151 85 P CA 1.533 64.633 63.100 0.001 0.000 0.850 85 P CB 0.346 31.984 31.700 -0.103 0.000 0.784 86 Q N -1.368 118.681 119.800 0.415 0.000 2.175 86 Q HA 0.120 4.460 4.340 0.000 0.000 0.225 86 Q C -0.093 175.946 176.000 0.065 0.000 0.837 86 Q CA -0.367 55.563 55.803 0.211 0.000 1.032 86 Q CB 0.298 29.142 28.738 0.178 0.000 1.137 86 Q HN 0.042 nan 8.270 nan 0.000 0.483 87 Q N 1.307 121.169 119.800 0.103 0.000 2.395 87 Q HA -0.227 4.114 4.340 0.000 0.000 0.326 87 Q C -0.511 175.377 176.000 -0.186 0.000 1.302 87 Q CA 1.352 57.133 55.803 -0.037 0.000 0.949 87 Q CB -1.529 27.197 28.738 -0.019 0.000 1.204 87 Q HN 0.706 nan 8.270 nan 0.000 0.444 88 E N -1.439 118.478 120.200 -0.472 0.000 2.222 88 E HA 0.757 5.107 4.350 0.000 0.000 0.272 88 E C -0.704 175.704 176.600 -0.321 0.000 0.982 88 E CA -0.444 55.705 56.400 -0.419 0.000 0.842 88 E CB 1.595 30.988 29.700 -0.512 0.000 1.144 88 E HN 0.213 nan 8.360 nan 0.000 0.397 89 A N 2.741 125.459 122.820 -0.171 0.000 2.350 89 A HA 0.547 4.867 4.320 0.000 0.000 0.324 89 A C -1.578 175.985 177.584 -0.035 0.000 1.118 89 A CA -0.755 51.230 52.037 -0.087 0.000 0.783 89 A CB 0.732 19.700 19.000 -0.054 0.000 1.236 89 A HN 0.643 nan 8.150 nan 0.000 0.457 90 F N 2.193 122.058 119.950 -0.143 0.000 2.408 90 F HA 0.613 5.140 4.527 0.000 0.000 0.344 90 F C -0.186 175.469 175.800 -0.243 0.000 1.112 90 F CA -0.704 57.157 58.000 -0.232 0.000 1.096 90 F CB 0.960 39.736 39.000 -0.374 0.000 1.129 90 F HN 0.427 nan 8.300 nan 0.000 0.486 91 I N 8.255 128.256 120.570 -0.948 0.000 2.269 91 I HA 0.025 4.195 4.170 0.000 0.000 0.293 91 I C -0.080 175.632 176.117 -0.675 0.000 1.106 91 I CA -0.110 60.849 61.300 -0.568 0.000 1.248 91 I CB 0.197 37.931 38.000 -0.445 0.000 1.444 91 I HN 0.762 nan 8.210 nan 0.000 0.497 92 Y N 2.707 122.794 120.300 -0.355 0.000 2.373 92 Y HA -0.030 4.520 4.550 0.000 0.000 0.293 92 Y C 0.903 176.749 175.900 -0.090 0.000 1.129 92 Y CA 0.970 58.838 58.100 -0.387 0.000 1.226 92 Y CB 0.124 37.758 38.460 -1.376 0.000 1.000 92 Y HN 0.496 nan 8.280 nan 0.000 0.549 93 D N -1.975 118.647 120.400 0.370 0.000 2.706 93 D HA 0.249 4.889 4.640 0.000 0.000 0.225 93 D C -2.120 174.690 176.300 0.850 0.000 1.241 93 D CA -0.534 53.911 54.000 0.741 0.000 0.784 93 D CB 1.485 42.936 40.800 1.085 0.000 1.521 93 D HN -0.220 nan 8.370 nan 0.000 0.461 94 F N 1.805 122.122 119.950 0.613 0.000 2.670 94 F HA 0.621 5.148 4.527 0.000 0.000 0.332 94 F C -1.094 174.607 175.800 -0.165 0.000 1.179 94 F CA 0.083 58.172 58.000 0.147 0.000 1.076 94 F CB 1.372 40.450 39.000 0.130 0.000 1.322 94 F HN 0.455 nan 8.300 nan 0.000 0.515 95 G N 4.333 112.091 108.800 -1.738 0.000 2.547 95 G HA2 0.581 4.541 3.960 0.000 0.000 0.291 95 G HA3 0.581 4.541 3.960 0.000 0.000 0.291 95 G C -2.816 170.861 174.900 -2.038 0.000 1.471 95 G CA -0.875 43.134 45.100 -1.819 0.000 0.798 95 G HN 0.609 nan 8.290 nan 0.000 0.504 96 L N -0.107 120.472 121.223 -1.073 0.000 2.354 96 L HA 0.591 4.931 4.340 0.000 0.000 0.269 96 L C -0.558 176.200 176.870 -0.186 0.000 1.005 96 L CA -0.973 53.561 54.840 -0.510 0.000 0.819 96 L CB 1.577 43.533 42.059 -0.170 0.000 1.311 96 L HN 0.580 nan 8.230 nan 0.000 0.423 97 Y N 0.181 120.585 120.300 0.173 0.000 2.411 97 Y HA 0.029 4.579 4.550 0.000 0.000 0.333 97 Y C 1.522 177.485 175.900 0.104 0.000 1.186 97 Y CA 0.113 58.329 58.100 0.193 0.000 1.381 97 Y CB 0.503 39.065 38.460 0.171 0.000 1.273 97 Y HN 0.693 nan 8.280 nan 0.000 0.546 98 E N 3.488 123.816 120.200 0.213 0.000 2.113 98 E HA -0.251 4.099 4.350 0.000 0.000 0.210 98 E C -0.639 175.964 176.600 0.005 0.000 1.040 98 E CA 2.413 58.871 56.400 0.096 0.000 0.847 98 E CB -1.078 28.674 29.700 0.088 0.000 0.755 98 E HN 0.575 nan 8.360 nan 0.000 0.459 99 P HA -0.154 nan 4.420 nan 0.000 0.225 99 P C -0.116 176.956 177.300 -0.381 0.000 1.148 99 P CA 1.257 64.162 63.100 -0.326 0.000 0.779 99 P CB -0.064 31.307 31.700 -0.548 0.000 0.780 100 Y N -0.812 119.565 120.300 0.129 0.000 2.734 100 Y HA 0.401 4.951 4.550 0.000 0.000 0.278 100 Y C 1.108 177.063 175.900 0.091 0.000 1.108 100 Y CA -0.720 57.486 58.100 0.177 0.000 1.211 100 Y CB 0.144 38.765 38.460 0.268 0.000 1.182 100 Y HN -0.189 nan 8.280 nan 0.000 0.547 101 R N -0.455 120.099 120.500 0.090 0.000 2.664 101 R HA 0.591 4.931 4.340 0.000 0.000 0.286 101 R C 0.684 176.939 176.300 -0.075 0.000 0.967 101 R CA 0.086 56.183 56.100 -0.005 0.000 0.933 101 R CB 1.340 31.639 30.300 -0.001 0.000 1.146 101 R HN 0.418 nan 8.270 nan 0.000 0.468 102 G N 2.233 110.966 108.800 -0.112 0.000 2.136 102 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 102 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 102 G C 0.418 175.209 174.900 -0.182 0.000 0.989 102 G CA 0.051 45.081 45.100 -0.117 0.000 0.682 102 G HN 0.513 nan 8.290 nan 0.000 0.522 103 K N -0.499 119.699 120.400 -0.337 0.000 2.391 103 K HA 0.391 4.711 4.320 0.000 0.000 0.197 103 K C 1.783 178.121 176.600 -0.436 0.000 1.087 103 K CA 0.953 56.938 56.287 -0.503 0.000 1.012 103 K CB 0.792 32.666 32.500 -1.043 0.000 0.925 103 K HN 1.381 nan 8.250 nan 0.000 0.547 104 G N 1.112 109.725 108.800 -0.312 0.000 2.168 104 G HA2 -0.246 3.714 3.960 0.000 0.000 0.197 104 G HA3 -0.246 3.714 3.960 0.000 0.000 0.197 104 G C 0.489 175.422 174.900 0.054 0.000 0.997 104 G CA -0.086 44.954 45.100 -0.101 0.000 0.658 104 G HN 0.115 nan 8.290 nan 0.000 0.513 105 Y N 0.476 120.791 120.300 0.024 0.000 2.373 105 Y HA 0.296 4.846 4.550 0.000 0.000 0.293 105 Y C 2.972 178.907 175.900 0.058 0.000 1.129 105 Y CA 1.022 59.139 58.100 0.028 0.000 1.226 105 Y CB -1.000 37.471 38.460 0.018 0.000 1.000 105 Y HN 0.432 nan 8.280 nan 0.000 0.549 106 A N 0.442 123.376 122.820 0.190 0.000 1.883 106 A HA -0.256 4.064 4.320 0.000 0.000 0.217 106 A C 2.356 180.117 177.584 0.296 0.000 1.186 106 A CA 2.061 54.248 52.037 0.251 0.000 0.624 106 A CB -0.651 18.408 19.000 0.098 0.000 0.822 106 A HN 0.400 nan 8.150 nan 0.000 0.444 107 K N -0.536 119.964 120.400 0.167 0.000 2.097 107 K HA -0.187 4.134 4.320 0.000 0.000 0.205 107 K C 2.240 178.904 176.600 0.107 0.000 1.050 107 K CA 1.564 57.925 56.287 0.123 0.000 0.938 107 K CB -0.192 32.356 32.500 0.079 0.000 0.718 107 K HN 0.655 nan 8.250 nan 0.000 0.442 108 Q N -0.188 119.685 119.800 0.122 0.000 2.084 108 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 108 Q C 2.157 178.195 176.000 0.064 0.000 0.978 108 Q CA 1.534 57.389 55.803 0.086 0.000 0.844 108 Q CB -0.190 28.611 28.738 0.104 0.000 0.898 108 Q HN 0.405 nan 8.270 nan 0.000 0.426 109 A N 0.753 123.645 122.820 0.121 0.000 1.908 109 A HA -0.187 4.133 4.320 0.000 0.000 0.218 109 A C 1.969 179.543 177.584 -0.017 0.000 1.181 109 A CA 1.245 53.344 52.037 0.104 0.000 0.627 109 A CB -0.506 18.690 19.000 0.328 0.000 0.818 109 A HN 0.242 nan 8.150 nan 0.000 0.445 110 L N -0.605 120.599 121.223 -0.033 0.000 2.201 110 L HA -0.067 4.273 4.340 0.000 0.000 0.212 110 L C 2.877 179.725 176.870 -0.037 0.000 1.105 110 L CA 1.613 56.397 54.840 -0.093 0.000 0.775 110 L CB -1.195 40.862 42.059 -0.004 0.000 0.913 110 L HN 0.423 nan 8.230 nan 0.000 0.440 111 A N -0.848 121.964 122.820 -0.013 0.000 1.897 111 A HA -0.045 4.276 4.320 0.000 0.000 0.215 111 A C 2.474 180.024 177.584 -0.056 0.000 1.181 111 A CA 1.415 53.438 52.037 -0.023 0.000 0.620 111 A CB -0.672 18.323 19.000 -0.008 0.000 0.821 111 A HN 0.353 nan 8.150 nan 0.000 0.443 112 A N -0.467 122.312 122.820 -0.069 0.000 1.969 112 A HA 0.008 4.328 4.320 0.000 0.000 0.218 112 A C 2.169 179.655 177.584 -0.162 0.000 1.169 112 A CA 1.348 53.315 52.037 -0.117 0.000 0.635 112 A CB -0.499 18.426 19.000 -0.125 0.000 0.810 112 A HN 0.522 nan 8.150 nan 0.000 0.445 113 L N -0.535 120.608 121.223 -0.133 0.000 2.027 113 L HA -0.166 4.175 4.340 0.000 0.000 0.206 113 L C 1.867 178.682 176.870 -0.092 0.000 1.074 113 L CA 1.870 56.637 54.840 -0.122 0.000 0.745 113 L CB -0.479 41.528 42.059 -0.087 0.000 0.898 113 L HN 0.352 nan 8.230 nan 0.000 0.433 114 D N -0.580 119.775 120.400 -0.075 0.000 2.149 114 D HA -0.289 4.351 4.640 0.000 0.000 0.198 114 D C 1.963 178.218 176.300 -0.076 0.000 0.990 114 D CA 1.494 55.451 54.000 -0.071 0.000 0.839 114 D CB -0.107 40.653 40.800 -0.067 0.000 0.948 114 D HN 0.528 nan 8.370 nan 0.000 0.460 115 Q N 0.585 120.333 119.800 -0.087 0.000 2.079 115 Q HA -0.092 4.248 4.340 0.000 0.000 0.200 115 Q C 2.040 177.981 176.000 -0.099 0.000 0.974 115 Q CA 1.499 57.250 55.803 -0.086 0.000 0.840 115 Q CB -0.013 28.671 28.738 -0.090 0.000 0.898 115 Q HN 0.166 nan 8.270 nan 0.000 0.430 116 A N 0.986 123.720 122.820 -0.143 0.000 1.873 116 A HA -0.026 4.294 4.320 0.000 0.000 0.215 116 A C 2.352 179.897 177.584 -0.066 0.000 1.186 116 A CA 1.518 53.461 52.037 -0.157 0.000 0.616 116 A CB -1.058 17.727 19.000 -0.358 0.000 0.823 116 A HN 0.573 nan 8.150 nan 0.000 0.442 117 A N -0.088 122.704 122.820 -0.047 0.000 1.883 117 A HA -0.226 4.094 4.320 0.000 0.000 0.217 117 A C 2.251 179.814 177.584 -0.036 0.000 1.186 117 A CA 2.020 54.042 52.037 -0.024 0.000 0.624 117 A CB -0.564 18.416 19.000 -0.033 0.000 0.822 117 A HN 0.558 nan 8.150 nan 0.000 0.444 118 R N 0.608 121.080 120.500 -0.046 0.000 2.091 118 R HA -0.104 4.237 4.340 0.000 0.000 0.238 118 R C 1.561 177.843 176.300 -0.030 0.000 1.136 118 R CA 1.461 57.536 56.100 -0.041 0.000 0.959 118 R CB -0.411 29.861 30.300 -0.046 0.000 0.856 118 R HN 0.683 nan 8.270 nan 0.000 0.437 122 I N 1.464 122.012 120.570 -0.037 0.000 2.396 122 I HA 0.281 4.451 4.170 0.000 0.000 0.289 122 I C 1.362 177.440 176.117 -0.065 0.000 1.056 122 I CA -0.157 61.109 61.300 -0.057 0.000 1.365 122 I CB 1.204 39.167 38.000 -0.062 0.000 1.407 122 I HN -0.024 nan 8.210 nan 0.000 0.509 123 R N 4.722 125.179 120.500 -0.073 0.000 2.362 123 R HA 0.242 4.582 4.340 0.000 0.000 0.227 123 R C 0.056 176.296 176.300 -0.100 0.000 0.905 123 R CA 0.052 56.107 56.100 -0.075 0.000 1.067 123 R CB 0.456 30.724 30.300 -0.055 0.000 1.078 123 R HN 0.496 nan 8.270 nan 0.000 0.516 124 K N 0.723 121.049 120.400 -0.123 0.000 2.542 124 K HA 0.392 4.712 4.320 0.000 0.000 0.259 124 K C -1.693 174.818 176.600 -0.149 0.000 0.932 124 K CA -0.541 55.659 56.287 -0.146 0.000 0.820 124 K CB 1.610 34.026 32.500 -0.141 0.000 1.345 124 K HN -0.090 nan 8.250 nan 0.000 0.432 125 L N 1.577 122.709 121.223 -0.153 0.000 2.381 125 L HA 0.577 4.917 4.340 0.000 0.000 0.268 125 L C -0.486 176.395 176.870 0.019 0.000 0.997 125 L CA -0.843 53.952 54.840 -0.075 0.000 0.818 125 L CB 2.116 44.158 42.059 -0.027 0.000 1.310 125 L HN 0.614 nan 8.230 nan 0.000 0.416 126 S N 2.205 117.906 115.700 0.002 0.000 2.595 126 S HA 0.941 5.411 4.470 0.000 0.000 0.281 126 S C -1.367 172.965 174.600 -0.445 0.000 1.117 126 S CA -0.491 57.700 58.200 -0.015 0.000 0.873 126 S CB 1.783 65.046 63.200 0.104 0.000 1.108 126 S HN 0.467 nan 8.310 nan 0.000 0.477 127 L N 0.875 121.795 121.223 -0.505 0.000 2.892 127 L HA 0.689 5.029 4.340 0.000 0.000 0.269 127 L C -0.984 175.666 176.870 -0.366 0.000 1.058 127 L CA -0.834 53.465 54.840 -0.901 0.000 0.923 127 L CB 1.250 42.769 42.059 -0.901 0.000 1.518 127 L HN 0.828 nan 8.230 nan 0.000 0.402 128 H N 0.141 119.000 119.070 -0.353 0.000 2.569 128 H HA 0.907 5.463 4.556 0.000 0.000 0.357 128 H C -1.726 173.472 175.328 -0.216 0.000 1.153 128 H CA -0.676 55.287 56.048 -0.141 0.000 1.193 128 H CB 2.453 32.234 29.762 0.032 0.000 1.602 128 H HN 0.780 nan 8.280 nan 0.000 0.523 129 V N 6.314 125.763 119.914 -0.775 0.000 2.737 129 V HA 0.250 4.371 4.120 0.000 0.000 0.298 129 V C -1.293 174.436 176.094 -0.609 0.000 1.163 129 V CA -0.648 61.416 62.300 -0.394 0.000 0.925 129 V CB 0.890 32.694 31.823 -0.032 0.000 1.037 129 V HN 0.645 nan 8.190 nan 0.000 0.433 130 F N 4.592 124.392 119.950 -0.250 0.000 2.628 130 F HA 0.344 4.871 4.527 0.000 0.000 0.362 130 F C 1.736 177.304 175.800 -0.387 0.000 1.148 130 F CA 1.008 58.771 58.000 -0.396 0.000 1.352 130 F CB 0.748 39.356 39.000 -0.654 0.000 1.081 130 F HN 0.726 nan 8.300 nan 0.000 0.605 131 A N 2.014 124.730 122.820 -0.173 0.000 1.969 131 A HA -0.184 4.136 4.320 0.000 0.000 0.218 131 A C 2.032 179.599 177.584 -0.030 0.000 1.169 131 A CA 1.606 53.588 52.037 -0.092 0.000 0.635 131 A CB -1.276 17.697 19.000 -0.045 0.000 0.810 131 A HN 0.939 nan 8.150 nan 0.000 0.445 132 H N -1.767 117.355 119.070 0.085 0.000 2.545 132 H HA 0.034 4.590 4.556 0.000 0.000 0.282 132 H C 0.510 175.874 175.328 0.060 0.000 1.020 132 H CA 0.825 56.903 56.048 0.050 0.000 1.243 132 H CB -0.331 29.439 29.762 0.013 0.000 1.377 132 H HN 0.366 nan 8.280 nan 0.000 0.581 133 N N 1.941 120.746 118.700 0.177 0.000 3.245 133 N HA -0.046 4.694 4.740 0.000 0.000 0.296 133 N C 0.734 176.306 175.510 0.104 0.000 1.254 133 N CA -0.089 53.084 53.050 0.205 0.000 1.190 133 N CB 0.490 39.115 38.487 0.230 0.000 1.460 133 N HN 0.408 nan 8.380 nan 0.000 0.538 134 Q N -0.400 119.451 119.800 0.086 0.000 2.226 134 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 134 Q C 1.794 177.803 176.000 0.014 0.000 0.975 134 Q CA 1.427 57.257 55.803 0.045 0.000 0.866 134 Q CB -0.410 28.353 28.738 0.042 0.000 0.915 134 Q HN 0.663 nan 8.270 nan 0.000 0.440 135 T N -0.846 113.716 114.554 0.014 0.000 2.622 135 T HA -0.137 4.213 4.350 0.000 0.000 0.266 135 T C 2.013 176.655 174.700 -0.097 0.000 1.047 135 T CA 1.658 63.742 62.100 -0.026 0.000 1.159 135 T CB -0.495 68.365 68.868 -0.013 0.000 0.863 135 T HN 0.247 nan 8.240 nan 0.000 0.422 136 A N 2.103 124.851 122.820 -0.121 0.000 1.902 136 A HA -0.064 4.256 4.320 0.000 0.000 0.217 136 A C 2.609 179.952 177.584 -0.401 0.000 1.181 136 A CA 1.644 53.462 52.037 -0.365 0.000 0.623 136 A CB -0.759 18.125 19.000 -0.194 0.000 0.818 136 A HN 0.571 nan 8.150 nan 0.000 0.443 137 R N -0.353 120.112 120.500 -0.058 0.000 2.094 137 R HA -0.162 4.178 4.340 0.000 0.000 0.239 137 R C 2.212 178.528 176.300 0.027 0.000 1.137 137 R CA 1.673 57.814 56.100 0.068 0.000 0.943 137 R CB -0.301 30.034 30.300 0.059 0.000 0.850 137 R HN 0.337 nan 8.270 nan 0.000 0.433 138 K N 0.905 121.293 120.400 -0.020 0.000 1.991 138 K HA -0.143 4.177 4.320 0.000 0.000 0.212 138 K C 2.062 178.650 176.600 -0.020 0.000 1.049 138 K CA 0.889 57.172 56.287 -0.007 0.000 0.932 138 K CB -0.835 31.656 32.500 -0.015 0.000 0.717 138 K HN 0.199 nan 8.250 nan 0.000 0.441 139 L N 0.797 121.956 121.223 -0.108 0.000 2.043 139 L HA -0.241 4.099 4.340 0.000 0.000 0.212 139 L C 2.155 179.009 176.870 -0.027 0.000 1.075 139 L CA 2.035 56.808 54.840 -0.112 0.000 0.752 139 L CB -0.910 41.020 42.059 -0.214 0.000 0.891 139 L HN 0.128 nan 8.230 nan 0.000 0.432 140 Y N 1.084 121.407 120.300 0.039 0.000 2.181 140 Y HA -0.188 4.362 4.550 0.000 0.000 0.288 140 Y C 2.775 178.784 175.900 0.182 0.000 1.146 140 Y CA 1.495 59.620 58.100 0.041 0.000 1.164 140 Y CB -0.705 37.658 38.460 -0.161 0.000 0.982 140 Y HN 0.359 nan 8.280 nan 0.000 0.515 141 E N -0.353 120.003 120.200 0.259 0.000 2.153 141 E HA -0.199 4.151 4.350 0.000 0.000 0.194 141 E C 2.029 178.712 176.600 0.138 0.000 0.988 141 E CA 0.948 57.459 56.400 0.186 0.000 0.811 141 E CB -0.077 29.691 29.700 0.113 0.000 0.746 141 E HN 0.518 nan 8.360 nan 0.000 0.466 142 Q N -0.205 119.664 119.800 0.115 0.000 2.224 142 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 142 Q C 2.017 178.075 176.000 0.096 0.000 0.970 142 Q CA 1.508 57.359 55.803 0.079 0.000 0.865 142 Q CB -0.282 28.487 28.738 0.052 0.000 0.922 142 Q HN 0.337 nan 8.270 nan 0.000 0.445 143 T N -3.324 111.330 114.554 0.167 0.000 3.235 143 T HA 0.416 4.766 4.350 0.000 0.000 0.251 143 T C 1.140 175.898 174.700 0.097 0.000 1.060 143 T CA 0.480 62.676 62.100 0.162 0.000 0.949 143 T CB 0.297 69.320 68.868 0.259 0.000 1.020 143 T HN 0.392 nan 8.240 nan 0.000 0.564 144 G N 0.615 109.456 108.800 0.069 0.000 2.175 144 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 144 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 144 G C -0.122 174.720 174.900 -0.098 0.000 0.982 144 G CA -0.442 44.633 45.100 -0.041 0.000 0.641 144 G HN 0.538 nan 8.290 nan 0.000 0.527 145 F N 0.920 120.878 119.950 0.012 0.000 2.450 145 F HA 0.633 5.161 4.527 0.000 0.000 0.339 145 F C 0.846 176.646 175.800 -0.001 0.000 1.146 145 F CA 0.594 58.587 58.000 -0.010 0.000 1.267 145 F CB 1.139 40.136 39.000 -0.005 0.000 1.178 145 F HN 0.178 nan 8.300 nan 0.000 0.585 146 Q N 1.373 121.274 119.800 0.169 0.000 2.340 146 Q HA 0.237 4.577 4.340 0.000 0.000 0.276 146 Q C -1.318 174.727 176.000 0.075 0.000 1.048 146 Q CA -0.857 55.003 55.803 0.095 0.000 0.832 146 Q CB 1.773 30.532 28.738 0.035 0.000 1.373 146 Q HN 0.583 nan 8.270 nan 0.000 0.409 147 E N 0.689 120.920 120.200 0.052 0.000 2.442 147 E HA -0.016 4.334 4.350 0.000 0.000 0.262 147 E C 0.325 176.936 176.600 0.017 0.000 1.004 147 E CA 1.115 57.530 56.400 0.025 0.000 0.928 147 E CB 0.799 30.507 29.700 0.014 0.000 0.937 147 E HN 0.773 nan 8.360 nan 0.000 0.446 148 T N -1.479 113.081 114.554 0.011 0.000 3.048 148 T HA 0.096 4.446 4.350 0.000 0.000 0.254 148 T C 0.082 174.785 174.700 0.005 0.000 0.942 148 T CA -0.309 61.798 62.100 0.011 0.000 0.931 148 T CB 0.552 69.431 68.868 0.019 0.000 1.220 148 T HN 0.315 nan 8.240 nan 0.000 0.503 149 D N 0.548 120.946 120.400 -0.002 0.000 2.661 149 D HA 0.629 5.269 4.640 0.000 0.000 0.228 149 D C -1.507 174.779 176.300 -0.024 0.000 1.183 149 D CA -0.399 53.596 54.000 -0.007 0.000 0.844 149 D CB 3.294 44.094 40.800 -0.001 0.000 1.555 149 D HN 0.089 nan 8.370 nan 0.000 0.453 150 V N 1.112 121.013 119.914 -0.021 0.000 2.808 150 V HA 0.372 4.492 4.120 0.000 0.000 0.308 150 V C 0.041 176.121 176.094 -0.023 0.000 1.099 150 V CA -0.711 61.571 62.300 -0.032 0.000 0.920 150 V CB 2.107 33.916 31.823 -0.023 0.000 1.014 150 V HN 0.368 nan 8.190 nan 0.000 0.425 154 K N 0.483 120.895 120.400 0.020 0.000 2.543 154 K HA 0.423 4.743 4.320 0.000 0.000 0.255 154 K C -1.676 174.935 176.600 0.019 0.000 0.934 154 K CA -0.633 55.665 56.287 0.018 0.000 0.810 154 K CB 1.689 34.198 32.500 0.015 0.000 1.315 154 K HN 0.725 nan 8.250 nan 0.000 0.433 155 K N 4.570 124.981 120.400 0.018 0.000 2.227 155 K HA 0.265 4.586 4.320 0.000 0.000 0.280 155 K C 0.732 177.341 176.600 0.015 0.000 1.041 155 K CA -0.334 55.964 56.287 0.018 0.000 0.905 155 K CB 1.221 33.731 32.500 0.017 0.000 1.068 155 K HN 0.445 nan 8.250 nan 0.000 0.470 156 L N 2.218 123.449 121.223 0.014 0.000 2.145 156 L HA 0.158 4.498 4.340 0.000 0.000 0.201 156 L C 0.981 177.857 176.870 0.011 0.000 1.075 156 L CA 0.691 55.538 54.840 0.012 0.000 0.773 156 L CB 0.018 42.084 42.059 0.012 0.000 0.936 156 L HN 0.542 nan 8.230 nan 0.000 0.451 157 L N 0.000 121.230 121.223 0.011 0.000 2.949 157 L HA 0.000 4.340 4.340 0.000 0.000 0.249 157 L CA 0.000 54.846 54.840 0.010 0.000 0.813 157 L CB 0.000 42.065 42.059 0.010 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502