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 2o99_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHXSRNLLAI VHPILRNLXE ESGETVNXAV LDQSDHEAII IDQVQCTHLX DATA SEQUENCE RXSAPIGGKL PXHASGAGKA FLAQLSEEQV TKXXXXKGLH AYTHATLVSP DATA SEQUENCE VHLKEDLAQT RKRGYSFDDE EHALGLRCLA ACIFDEHREP FAAISISGPI DATA SEQUENCE SRITDDRVTE FGAXVIKAAK EVTLAYGGXR GS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.501 174.900 -0.665 0.000 0.946 1 G CA 0.000 44.388 45.100 -1.187 0.000 0.502 5 R N 1.386 121.929 120.500 0.072 0.000 2.081 5 R HA -0.007 4.332 4.340 -0.002 0.000 0.235 5 R C 1.644 177.976 176.300 0.052 0.000 1.131 5 R CA 2.458 58.588 56.100 0.050 0.000 0.960 5 R CB -0.926 29.392 30.300 0.031 0.000 0.856 5 R HN 0.652 nan 8.270 nan 0.000 0.436 6 N N 0.403 119.136 118.700 0.055 0.000 2.061 6 N HA -0.171 4.568 4.740 -0.002 0.000 0.193 6 N C 1.683 177.233 175.510 0.066 0.000 1.030 6 N CA 1.743 54.822 53.050 0.048 0.000 0.856 6 N CB -0.308 38.202 38.487 0.038 0.000 1.023 6 N HN 0.249 nan 8.380 nan 0.000 0.424 7 L N 0.496 121.778 121.223 0.098 0.000 2.046 7 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 7 L C 2.234 179.187 176.870 0.137 0.000 1.077 7 L CA 0.684 55.605 54.840 0.135 0.000 0.747 7 L CB -0.418 41.770 42.059 0.215 0.000 0.896 7 L HN 0.155 nan 8.230 nan 0.000 0.432 8 L N -0.453 120.843 121.223 0.122 0.000 2.043 8 L HA -0.271 4.068 4.340 -0.002 0.000 0.212 8 L C 2.872 179.807 176.870 0.107 0.000 1.075 8 L CA 1.331 56.236 54.840 0.108 0.000 0.752 8 L CB -0.803 41.304 42.059 0.080 0.000 0.891 8 L HN 0.291 nan 8.230 nan 0.000 0.432 9 A N 0.209 123.074 122.820 0.074 0.000 1.908 9 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 9 A C 2.193 179.835 177.584 0.096 0.000 1.181 9 A CA 1.683 53.754 52.037 0.057 0.000 0.627 9 A CB -0.650 18.363 19.000 0.021 0.000 0.818 9 A HN 0.353 nan 8.150 nan 0.000 0.445 10 I N 0.009 120.631 120.570 0.086 0.000 2.179 10 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 10 I C 2.369 178.542 176.117 0.093 0.000 1.088 10 I CA 1.684 63.031 61.300 0.080 0.000 1.357 10 I CB -0.092 37.949 38.000 0.068 0.000 1.051 10 I HN 0.341 nan 8.210 nan 0.000 0.409 11 V N -2.425 117.555 119.914 0.110 0.000 3.406 11 V HA -0.136 3.983 4.120 -0.002 0.000 0.263 11 V C 2.310 178.451 176.094 0.078 0.000 1.172 11 V CA 1.110 63.464 62.300 0.091 0.000 1.140 11 V CB -1.057 30.823 31.823 0.095 0.000 0.784 11 V HN 0.417 nan 8.190 nan 0.000 0.467 12 H N 2.818 121.901 119.070 0.023 0.000 2.297 12 H HA -0.135 4.420 4.556 -0.002 0.000 0.289 12 H C -0.186 175.143 175.328 0.001 0.000 1.105 12 H CA 3.315 59.369 56.048 0.011 0.000 1.219 12 H CB -1.558 28.210 29.762 0.011 0.000 1.351 12 H HN 0.382 nan 8.280 nan 0.000 0.481 13 P HA -0.156 nan 4.420 nan 0.000 0.216 13 P C 1.519 178.728 177.300 -0.151 0.000 1.150 13 P CA 1.915 64.929 63.100 -0.143 0.000 0.843 13 P CB -0.102 31.585 31.700 -0.021 0.000 0.787 14 I N -2.057 118.451 120.570 -0.103 0.000 2.202 14 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 14 I C 1.997 178.041 176.117 -0.122 0.000 1.091 14 I CA 1.204 62.453 61.300 -0.086 0.000 1.368 14 I CB -0.701 37.273 38.000 -0.043 0.000 1.058 14 I HN -0.121 nan 8.210 nan 0.000 0.410 15 L N 0.450 121.584 121.223 -0.148 0.000 2.046 15 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 15 L C 2.630 179.384 176.870 -0.194 0.000 1.077 15 L CA 1.745 56.493 54.840 -0.153 0.000 0.747 15 L CB -0.783 41.203 42.059 -0.122 0.000 0.896 15 L HN 0.155 nan 8.230 nan 0.000 0.432 16 R N -0.378 119.936 120.500 -0.309 0.000 2.066 16 R HA -0.151 4.188 4.340 -0.002 0.000 0.232 16 R C 2.172 178.375 176.300 -0.161 0.000 1.131 16 R CA 1.489 57.429 56.100 -0.267 0.000 0.955 16 R CB -0.166 29.908 30.300 -0.377 0.000 0.851 16 R HN 0.364 nan 8.270 nan 0.000 0.432 17 N N 0.909 119.520 118.700 -0.148 0.000 2.104 17 N HA -0.169 4.570 4.740 -0.002 0.000 0.190 17 N C 0.925 176.365 175.510 -0.116 0.000 1.024 17 N CA 0.728 53.712 53.050 -0.109 0.000 0.853 17 N CB -0.579 37.853 38.487 -0.091 0.000 1.008 17 N HN 0.136 nan 8.380 nan 0.000 0.424 21 E N 1.425 121.555 120.200 -0.116 0.000 2.046 21 E HA -0.129 4.220 4.350 -0.002 0.000 0.190 21 E C 1.944 178.436 176.600 -0.181 0.000 0.982 21 E CA 1.783 58.104 56.400 -0.131 0.000 0.800 21 E CB 0.131 29.743 29.700 -0.147 0.000 0.756 21 E HN 0.189 nan 8.360 nan 0.000 0.449 22 S N -0.861 114.667 115.700 -0.286 0.000 2.436 22 S HA 0.056 4.526 4.470 -0.002 0.000 0.228 22 S C 1.709 176.255 174.600 -0.091 0.000 1.014 22 S CA 0.852 58.762 58.200 -0.483 0.000 0.950 22 S CB -0.021 62.749 63.200 -0.716 0.000 0.784 22 S HN 0.550 nan 8.310 nan 0.000 0.504 23 G N 0.587 109.376 108.800 -0.018 0.000 2.153 23 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.252 23 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.252 23 G C -0.190 174.826 174.900 0.194 0.000 0.994 23 G CA 0.557 45.721 45.100 0.107 0.000 0.698 23 G HN 0.573 nan 8.290 nan 0.000 0.521 24 E N -0.303 119.960 120.200 0.105 0.000 2.359 24 E HA 0.534 4.883 4.350 -0.002 0.000 0.266 24 E C 0.188 176.822 176.600 0.056 0.000 0.920 24 E CA -0.545 55.934 56.400 0.131 0.000 0.788 24 E CB 0.859 30.664 29.700 0.175 0.000 1.279 24 E HN 0.062 nan 8.360 nan 0.000 0.438 25 T N 0.773 115.365 114.554 0.063 0.000 2.908 25 T HA 0.171 4.520 4.350 -0.002 0.000 0.301 25 T C 0.093 174.800 174.700 0.011 0.000 1.019 25 T CA 0.048 62.167 62.100 0.032 0.000 1.152 25 T CB 0.138 69.028 68.868 0.037 0.000 0.966 25 T HN 0.067 nan 8.240 nan 0.000 0.540 26 V N 5.902 125.811 119.914 -0.008 0.000 2.459 26 V HA 0.437 4.556 4.120 -0.002 0.000 0.295 26 V C 0.228 176.313 176.094 -0.015 0.000 1.029 26 V CA -0.919 61.365 62.300 -0.027 0.000 0.874 26 V CB 1.688 33.477 31.823 -0.056 0.000 0.985 26 V HN 0.829 nan 8.190 nan 0.000 0.438 30 V N -0.435 119.540 119.914 0.102 0.000 2.769 30 V HA 0.888 5.007 4.120 -0.002 0.000 0.312 30 V C -0.184 175.829 176.094 -0.135 0.000 1.058 30 V CA -0.942 61.389 62.300 0.052 0.000 0.952 30 V CB 1.528 33.360 31.823 0.015 0.000 1.019 30 V HN 1.577 nan 8.190 nan 0.000 0.445 31 L N 2.762 123.694 121.223 -0.485 0.000 2.260 31 L HA 0.479 4.818 4.340 -0.002 0.000 0.289 31 L C 0.147 176.778 176.870 -0.399 0.000 1.057 31 L CA 0.296 54.658 54.840 -0.797 0.000 0.811 31 L CB 0.686 41.919 42.059 -1.376 0.000 1.184 31 L HN 0.916 nan 8.230 nan 0.000 0.429 32 D N 4.035 124.253 120.400 -0.303 0.000 2.346 32 D HA 0.003 4.642 4.640 -0.002 0.000 0.260 32 D C 0.541 176.628 176.300 -0.355 0.000 1.252 32 D CA 0.026 53.885 54.000 -0.235 0.000 0.895 32 D CB 1.101 41.810 40.800 -0.151 0.000 1.097 32 D HN 0.642 nan 8.370 nan 0.000 0.489 33 Q N 2.173 121.778 119.800 -0.324 0.000 2.167 33 Q HA -0.078 4.261 4.340 -0.002 0.000 0.202 33 Q C 1.791 177.584 176.000 -0.346 0.000 0.970 33 Q CA 0.831 56.388 55.803 -0.410 0.000 0.855 33 Q CB 0.044 28.659 28.738 -0.206 0.000 0.911 33 Q HN 0.444 nan 8.270 nan 0.000 0.438 34 S N 1.406 116.997 115.700 -0.181 0.000 2.345 34 S HA -0.072 4.397 4.470 -0.002 0.000 0.219 34 S C 1.206 175.782 174.600 -0.039 0.000 1.031 34 S CA 1.154 59.309 58.200 -0.075 0.000 0.984 34 S CB 0.010 63.184 63.200 -0.043 0.000 0.874 34 S HN 0.333 nan 8.310 nan 0.000 0.451 35 D N -0.420 119.937 120.400 -0.070 0.000 2.369 35 D HA 0.153 4.793 4.640 -0.002 0.000 0.211 35 D C -0.620 175.709 176.300 0.049 0.000 1.077 35 D CA 0.061 54.061 54.000 0.001 0.000 0.842 35 D CB -0.028 40.767 40.800 -0.009 0.000 0.947 35 D HN 0.385 nan 8.370 nan 0.000 0.509 36 H N 1.001 120.046 119.070 -0.041 0.000 2.591 36 H HA -0.168 4.386 4.556 -0.002 0.000 0.325 36 H C -0.462 174.844 175.328 -0.036 0.000 1.096 36 H CA 0.809 56.828 56.048 -0.049 0.000 1.108 36 H CB -1.144 28.604 29.762 -0.023 0.000 1.590 36 H HN 0.263 nan 8.280 nan 0.000 0.399 37 E N -0.194 119.980 120.200 -0.043 0.000 2.392 37 E HA 0.765 5.114 4.350 -0.002 0.000 0.269 37 E C -0.601 175.962 176.600 -0.061 0.000 0.924 37 E CA -0.843 55.548 56.400 -0.015 0.000 0.784 37 E CB 2.059 31.754 29.700 -0.008 0.000 1.292 37 E HN 0.306 nan 8.360 nan 0.000 0.447 38 A N 2.129 124.960 122.820 0.017 0.000 2.256 38 A HA 0.520 4.839 4.320 -0.002 0.000 0.317 38 A C -0.624 176.993 177.584 0.055 0.000 1.318 38 A CA -0.475 51.611 52.037 0.083 0.000 0.894 38 A CB -0.164 18.992 19.000 0.260 0.000 1.165 38 A HN 0.507 nan 8.150 nan 0.000 0.525 39 I N 3.670 124.258 120.570 0.031 0.000 2.339 39 I HA 0.258 4.427 4.170 -0.002 0.000 0.290 39 I C -0.204 175.930 176.117 0.028 0.000 0.994 39 I CA -0.446 60.865 61.300 0.017 0.000 1.191 39 I CB 1.522 39.516 38.000 -0.009 0.000 1.343 39 I HN 0.524 nan 8.210 nan 0.000 0.458 40 I N 7.134 127.720 120.570 0.026 0.000 2.587 40 I HA -0.006 4.163 4.170 -0.002 0.000 0.284 40 I C 1.258 177.385 176.117 0.016 0.000 1.134 40 I CA 0.549 61.863 61.300 0.023 0.000 1.410 40 I CB 0.553 38.565 38.000 0.020 0.000 1.392 40 I HN 0.671 nan 8.210 nan 0.000 0.545 41 I N 0.976 121.556 120.570 0.016 0.000 4.288 41 I HA 0.471 4.640 4.170 -0.002 0.000 0.331 41 I C 0.020 176.150 176.117 0.021 0.000 1.322 41 I CA 0.091 61.400 61.300 0.015 0.000 1.149 41 I CB 0.581 38.589 38.000 0.013 0.000 1.112 41 I HN 0.386 nan 8.210 nan 0.000 0.403 42 D N 0.646 121.061 120.400 0.024 0.000 2.599 42 D HA 0.460 5.099 4.640 -0.002 0.000 0.252 42 D C -1.688 174.630 176.300 0.031 0.000 1.232 42 D CA -0.217 53.804 54.000 0.035 0.000 0.819 42 D CB 2.311 43.143 40.800 0.053 0.000 1.401 42 D HN 0.237 nan 8.370 nan 0.000 0.429 43 Q N 0.862 120.688 119.800 0.043 0.000 2.403 43 Q HA 0.490 4.830 4.340 -0.002 0.000 0.267 43 Q C -2.069 173.964 176.000 0.054 0.000 0.991 43 Q CA -0.669 55.155 55.803 0.035 0.000 0.906 43 Q CB 1.937 30.690 28.738 0.025 0.000 1.422 43 Q HN 0.242 nan 8.270 nan 0.000 0.400 44 V N 4.040 123.976 119.914 0.037 0.000 2.326 44 V HA 0.298 4.417 4.120 -0.002 0.000 0.281 44 V C -0.291 175.813 176.094 0.018 0.000 1.015 44 V CA -0.647 61.677 62.300 0.039 0.000 0.823 44 V CB 1.405 33.230 31.823 0.003 0.000 1.009 44 V HN 0.739 nan 8.190 nan 0.000 0.436 45 Q N 2.554 122.369 119.800 0.025 0.000 2.373 45 Q HA 0.283 4.622 4.340 -0.002 0.000 0.255 45 Q C 0.481 176.489 176.000 0.014 0.000 0.980 45 Q CA -0.392 55.425 55.803 0.022 0.000 0.882 45 Q CB 1.316 30.069 28.738 0.024 0.000 1.249 45 Q HN 0.977 nan 8.270 nan 0.000 0.438 46 C N -0.041 119.275 119.300 0.026 0.000 2.553 46 C HA 0.331 4.790 4.460 -0.002 0.000 0.345 46 C C 1.813 176.795 174.990 -0.013 0.000 1.369 46 C CA 0.014 59.038 59.018 0.009 0.000 2.447 46 C CB -0.083 27.703 27.740 0.077 0.000 2.358 46 C HN 0.979 nan 8.230 nan 0.000 0.676 47 T N -3.402 111.096 114.554 -0.094 0.000 3.086 47 T HA 0.172 4.521 4.350 -0.002 0.000 0.250 47 T C 0.341 174.999 174.700 -0.070 0.000 1.074 47 T CA 0.127 62.178 62.100 -0.083 0.000 0.988 47 T CB -0.901 67.903 68.868 -0.106 0.000 0.988 47 T HN 0.850 nan 8.240 nan 0.000 0.530 48 H N 1.039 120.115 119.070 0.009 0.000 2.948 48 H HA 0.309 4.864 4.556 -0.001 0.000 0.351 48 H C 0.856 176.189 175.328 0.008 0.000 1.079 48 H CA -0.428 55.627 56.048 0.010 0.000 1.407 48 H CB 0.377 30.148 29.762 0.015 0.000 1.373 48 H HN 0.168 nan 8.280 nan 0.000 0.605 54 A N 2.722 125.541 122.820 -0.001 0.000 2.466 54 A HA 0.655 4.974 4.320 -0.002 0.000 0.238 54 A C -1.884 175.705 177.584 0.007 0.000 1.074 54 A CA -0.879 51.158 52.037 0.000 0.000 0.774 54 A CB -0.424 18.580 19.000 0.006 0.000 1.015 54 A HN 0.420 nan 8.150 nan 0.000 0.498 55 P HA 0.236 nan 4.420 nan 0.000 0.272 55 P C -0.545 176.762 177.300 0.012 0.000 1.223 55 P CA -0.028 63.078 63.100 0.010 0.000 0.784 55 P CB 0.427 32.132 31.700 0.010 0.000 0.923 56 I N 0.869 121.446 120.570 0.012 0.000 2.556 56 I HA 0.237 4.407 4.170 -0.002 0.000 0.284 56 I C 1.659 177.782 176.117 0.010 0.000 1.114 56 I CA 0.957 62.264 61.300 0.012 0.000 1.418 56 I CB -0.338 37.669 38.000 0.012 0.000 1.394 56 I HN 0.759 nan 8.210 nan 0.000 0.552 57 G N 3.971 112.777 108.800 0.010 0.000 2.176 57 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.232 57 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.232 57 G C 0.557 175.464 174.900 0.012 0.000 0.986 57 G CA -0.275 44.830 45.100 0.008 0.000 0.643 57 G HN 1.025 nan 8.290 nan 0.000 0.522 58 G N 0.143 108.953 108.800 0.016 0.000 2.554 58 G HA2 0.465 4.424 3.960 -0.002 0.000 0.238 58 G HA3 0.465 4.424 3.960 -0.002 0.000 0.238 58 G C -0.016 174.900 174.900 0.026 0.000 1.259 58 G CA 0.082 45.196 45.100 0.023 0.000 0.843 58 G HN 0.466 nan 8.290 nan 0.000 0.582 59 K N 0.860 121.279 120.400 0.032 0.000 2.221 59 K HA 0.416 4.735 4.320 -0.002 0.000 0.258 59 K C -0.657 175.955 176.600 0.019 0.000 0.944 59 K CA -0.531 55.772 56.287 0.026 0.000 0.823 59 K CB 2.317 34.831 32.500 0.023 0.000 1.113 59 K HN 0.245 nan 8.250 nan 0.000 0.431 60 L N 5.183 126.401 121.223 -0.008 0.000 2.287 60 L HA 0.373 4.712 4.340 -0.002 0.000 0.287 60 L C -1.801 174.968 176.870 -0.169 0.000 1.022 60 L CA -2.078 52.706 54.840 -0.093 0.000 0.814 60 L CB 1.126 43.160 42.059 -0.042 0.000 1.217 60 L HN 0.440 nan 8.230 nan 0.000 0.420 64 A N 1.217 123.761 122.820 -0.461 0.000 2.569 64 A HA 0.519 4.839 4.320 -0.002 0.000 0.284 64 A C 0.195 177.551 177.584 -0.380 0.000 0.948 64 A CA 0.403 52.173 52.037 -0.445 0.000 1.007 64 A CB 0.183 18.801 19.000 -0.637 0.000 1.232 64 A HN 0.534 nan 8.150 nan 0.000 0.530 65 S N -2.617 112.921 115.700 -0.270 0.000 2.651 65 S HA 0.661 5.130 4.470 -0.002 0.000 0.279 65 S C 1.084 175.628 174.600 -0.093 0.000 1.148 65 S CA 0.048 58.134 58.200 -0.190 0.000 0.837 65 S CB 1.028 64.092 63.200 -0.226 0.000 1.138 65 S HN 0.771 nan 8.310 nan 0.000 0.478 66 G N 0.802 109.577 108.800 -0.042 0.000 2.433 66 G HA2 0.060 4.020 3.960 -0.002 0.000 0.216 66 G HA3 0.060 4.020 3.960 -0.002 0.000 0.216 66 G C 1.497 176.355 174.900 -0.070 0.000 1.186 66 G CA 0.989 46.084 45.100 -0.009 0.000 0.779 66 G HN 1.214 nan 8.290 nan 0.000 0.543 67 A N 0.888 123.650 122.820 -0.095 0.000 1.877 67 A HA 0.156 4.475 4.320 -0.002 0.000 0.216 67 A C 2.720 180.206 177.584 -0.164 0.000 1.186 67 A CA 2.183 54.101 52.037 -0.198 0.000 0.620 67 A CB -1.235 17.693 19.000 -0.120 0.000 0.822 67 A HN 0.580 nan 8.150 nan 0.000 0.443 68 G N -0.055 108.741 108.800 -0.007 0.000 2.545 68 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 68 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 68 G C 1.652 176.601 174.900 0.083 0.000 1.218 68 G CA 1.211 46.372 45.100 0.102 0.000 0.787 68 G HN 0.577 nan 8.290 nan 0.000 0.571 69 K N 0.752 121.157 120.400 0.008 0.000 2.147 69 K HA 0.066 4.385 4.320 -0.002 0.000 0.205 69 K C 2.908 179.506 176.600 -0.003 0.000 1.049 69 K CA 0.805 57.102 56.287 0.017 0.000 0.936 69 K CB -0.212 32.288 32.500 -0.000 0.000 0.722 69 K HN 0.288 nan 8.250 nan 0.000 0.446 70 A N 1.220 123.990 122.820 -0.085 0.000 1.908 70 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 70 A C 1.866 179.368 177.584 -0.138 0.000 1.181 70 A CA 1.374 53.317 52.037 -0.156 0.000 0.627 70 A CB -0.625 18.204 19.000 -0.285 0.000 0.818 70 A HN 0.151 nan 8.150 nan 0.000 0.445 71 F N 0.041 119.979 119.950 -0.021 0.000 2.084 71 F HA -0.084 4.442 4.527 -0.002 0.000 0.296 71 F C 2.205 178.023 175.800 0.031 0.000 1.111 71 F CA 1.113 59.108 58.000 -0.009 0.000 1.224 71 F CB -0.956 38.040 39.000 -0.006 0.000 0.991 71 F HN 0.075 nan 8.300 nan 0.000 0.471 72 L N -0.136 121.217 121.223 0.216 0.000 2.013 72 L HA -0.279 4.060 4.340 -0.002 0.000 0.212 72 L C 2.682 179.613 176.870 0.102 0.000 1.073 72 L CA 1.376 56.298 54.840 0.137 0.000 0.753 72 L CB -1.273 40.849 42.059 0.106 0.000 0.890 72 L HN 0.177 nan 8.230 nan 0.000 0.432 73 A N -0.762 122.106 122.820 0.081 0.000 2.084 73 A HA -0.219 4.100 4.320 -0.002 0.000 0.221 73 A C 2.154 179.793 177.584 0.092 0.000 1.161 73 A CA 1.398 53.475 52.037 0.066 0.000 0.653 73 A CB -0.304 18.720 19.000 0.040 0.000 0.802 73 A HN 0.454 nan 8.150 nan 0.000 0.457 74 Q N -0.510 119.367 119.800 0.128 0.000 2.389 74 Q HA 0.195 4.534 4.340 -0.002 0.000 0.204 74 Q C 0.493 176.577 176.000 0.140 0.000 0.944 74 Q CA 0.329 56.231 55.803 0.165 0.000 0.908 74 Q CB -0.345 28.523 28.738 0.218 0.000 1.002 74 Q HN 0.664 nan 8.270 nan 0.000 0.493 75 L N 1.352 122.643 121.223 0.114 0.000 2.418 75 L HA 0.190 4.529 4.340 -0.002 0.000 0.265 75 L C 0.853 177.760 176.870 0.062 0.000 1.143 75 L CA -0.608 54.284 54.840 0.086 0.000 0.809 75 L CB 0.687 42.788 42.059 0.069 0.000 1.124 75 L HN -0.023 nan 8.230 nan 0.000 0.456 76 S N 0.123 115.853 115.700 0.050 0.000 2.579 76 S HA 0.041 4.510 4.470 -0.002 0.000 0.275 76 S C 0.797 175.411 174.600 0.024 0.000 1.345 76 S CA -0.489 57.732 58.200 0.035 0.000 1.031 76 S CB 0.772 63.989 63.200 0.029 0.000 0.892 76 S HN 0.702 nan 8.310 nan 0.000 0.529 77 E N 1.247 121.459 120.200 0.019 0.000 2.118 77 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 77 E C 2.009 178.612 176.600 0.005 0.000 0.992 77 E CA 1.600 58.007 56.400 0.011 0.000 0.804 77 E CB -0.261 29.444 29.700 0.008 0.000 0.741 77 E HN 0.994 nan 8.360 nan 0.000 0.458 78 E N 1.672 121.875 120.200 0.005 0.000 2.051 78 E HA -0.269 4.081 4.350 -0.002 0.000 0.192 78 E C 2.060 178.657 176.600 -0.005 0.000 0.991 78 E CA 1.258 57.658 56.400 -0.000 0.000 0.799 78 E CB -0.237 29.464 29.700 0.002 0.000 0.748 78 E HN 0.232 nan 8.360 nan 0.000 0.449 79 Q N 0.388 120.187 119.800 -0.002 0.000 2.096 79 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 79 Q C 2.445 178.429 176.000 -0.026 0.000 0.982 79 Q CA 1.900 57.695 55.803 -0.014 0.000 0.850 79 Q CB 0.019 28.756 28.738 -0.002 0.000 0.901 79 Q HN 0.272 nan 8.270 nan 0.000 0.422 80 V N 0.023 119.932 119.914 -0.009 0.000 2.453 80 V HA -0.199 3.921 4.120 -0.002 0.000 0.247 80 V C 2.118 178.203 176.094 -0.014 0.000 1.048 80 V CA 1.937 64.232 62.300 -0.008 0.000 1.049 80 V CB -0.665 31.165 31.823 0.011 0.000 0.672 80 V HN 0.380 nan 8.190 nan 0.000 0.457 81 T N -0.934 113.613 114.554 -0.011 0.000 2.833 81 T HA -0.105 4.244 4.350 -0.002 0.000 0.269 81 T C 1.231 175.919 174.700 -0.020 0.000 1.054 81 T CA 1.108 63.200 62.100 -0.014 0.000 1.135 81 T CB -0.037 68.824 68.868 -0.011 0.000 0.869 81 T HN 0.220 nan 8.240 nan 0.000 0.466 88 G N 2.020 110.789 108.800 -0.052 0.000 2.390 88 G HA2 0.499 4.458 3.960 -0.002 0.000 0.270 88 G HA3 0.499 4.458 3.960 -0.002 0.000 0.270 88 G C -1.014 173.819 174.900 -0.112 0.000 1.211 88 G CA -0.309 44.749 45.100 -0.070 0.000 0.842 88 G HN -0.004 nan 8.290 nan 0.000 0.519 89 L N 1.654 122.767 121.223 -0.184 0.000 2.282 89 L HA 0.297 4.636 4.340 -0.002 0.000 0.288 89 L C 0.449 177.178 176.870 -0.236 0.000 1.033 89 L CA -0.883 53.725 54.840 -0.387 0.000 0.807 89 L CB 1.494 43.202 42.059 -0.584 0.000 1.209 89 L HN 0.690 nan 8.230 nan 0.000 0.423 90 H N 2.433 121.373 119.070 -0.218 0.000 2.764 90 H HA 0.475 5.030 4.556 -0.002 0.000 0.341 90 H C -0.159 175.112 175.328 -0.095 0.000 1.072 90 H CA -0.080 55.865 56.048 -0.170 0.000 1.444 90 H CB 0.978 30.565 29.762 -0.292 0.000 1.458 90 H HN 0.731 nan 8.280 nan 0.000 0.572 91 A N 5.688 128.168 122.820 -0.566 0.000 2.391 91 A HA 0.160 4.479 4.320 -0.002 0.000 0.316 91 A C -0.101 177.286 177.584 -0.328 0.000 1.381 91 A CA -0.543 51.322 52.037 -0.287 0.000 0.998 91 A CB -0.488 18.389 19.000 -0.205 0.000 1.147 91 A HN 0.904 nan 8.150 nan 0.000 0.545 92 Y N 2.172 122.560 120.300 0.147 0.000 2.242 92 Y HA -0.051 4.497 4.550 -0.002 0.000 0.291 92 Y C 1.867 177.826 175.900 0.098 0.000 1.137 92 Y CA 1.834 60.063 58.100 0.216 0.000 1.181 92 Y CB 0.023 38.632 38.460 0.248 0.000 0.989 92 Y HN 0.679 nan 8.280 nan 0.000 0.527 93 T N -3.973 110.696 114.554 0.192 0.000 2.838 93 T HA 0.156 4.505 4.350 -0.002 0.000 0.292 93 T C 0.800 175.518 174.700 0.029 0.000 1.113 93 T CA -0.369 61.792 62.100 0.101 0.000 1.008 93 T CB 1.094 69.973 68.868 0.018 0.000 1.259 93 T HN 0.391 nan 8.240 nan 0.000 0.520 94 H N 0.052 119.129 119.070 0.011 0.000 2.457 94 H HA 0.047 4.602 4.556 -0.001 0.000 0.297 94 H C 1.687 177.004 175.328 -0.019 0.000 1.092 94 H CA 1.584 57.625 56.048 -0.012 0.000 1.309 94 H CB -0.748 29.004 29.762 -0.016 0.000 1.382 94 H HN 0.725 nan 8.280 nan 0.000 0.535 95 A N 1.302 123.729 122.820 -0.655 0.000 2.178 95 A HA 0.064 4.383 4.320 -0.002 0.000 0.211 95 A C 1.037 178.506 177.584 -0.190 0.000 1.157 95 A CA 0.197 51.974 52.037 -0.434 0.000 0.780 95 A CB -0.467 18.238 19.000 -0.492 0.000 0.828 95 A HN 0.387 nan 8.150 nan 0.000 0.476 96 T N 1.981 116.482 114.554 -0.089 0.000 2.822 96 T HA 0.190 4.539 4.350 -0.002 0.000 0.288 96 T C 0.198 174.916 174.700 0.030 0.000 0.991 96 T CA 0.260 62.381 62.100 0.035 0.000 1.176 96 T CB -0.087 68.879 68.868 0.162 0.000 0.951 96 T HN 0.262 nan 8.240 nan 0.000 0.526 97 L N 4.881 126.138 121.223 0.057 0.000 2.536 97 L HA 0.103 4.442 4.340 -0.002 0.000 0.282 97 L C 1.595 178.528 176.870 0.105 0.000 1.147 97 L CA -0.323 54.554 54.840 0.062 0.000 0.936 97 L CB -0.177 41.925 42.059 0.071 0.000 1.279 97 L HN 0.643 nan 8.230 nan 0.000 0.461 98 V N -0.524 119.421 119.914 0.052 0.000 3.565 98 V HA 0.089 4.208 4.120 -0.002 0.000 0.260 98 V C 1.193 177.300 176.094 0.021 0.000 1.231 98 V CA 0.260 62.566 62.300 0.010 0.000 1.100 98 V CB 0.872 32.678 31.823 -0.028 0.000 0.807 98 V HN 0.652 nan 8.190 nan 0.000 0.454 99 S N 1.559 117.310 115.700 0.086 0.000 2.448 99 S HA 0.426 4.895 4.470 -0.002 0.000 0.279 99 S C -1.193 173.460 174.600 0.088 0.000 1.195 99 S CA -0.765 57.507 58.200 0.121 0.000 1.051 99 S CB 1.146 64.535 63.200 0.314 0.000 0.948 99 S HN 0.286 nan 8.310 nan 0.000 0.493 100 P HA -0.107 nan 4.420 nan 0.000 0.216 100 P C 1.576 178.869 177.300 -0.012 0.000 1.150 100 P CA 0.598 63.701 63.100 0.006 0.000 0.837 100 P CB 0.032 31.725 31.700 -0.012 0.000 0.786 101 V N -0.602 119.275 119.914 -0.060 0.000 2.255 101 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 101 V C 2.163 178.179 176.094 -0.129 0.000 1.051 101 V CA 2.178 64.398 62.300 -0.133 0.000 1.018 101 V CB -1.409 30.272 31.823 -0.236 0.000 0.641 101 V HN 0.227 nan 8.190 nan 0.000 0.445 102 H N -1.251 117.819 119.070 -0.001 0.000 2.353 102 H HA -0.147 4.408 4.556 -0.001 0.000 0.300 102 H C 1.980 177.309 175.328 0.003 0.000 1.090 102 H CA 1.682 57.730 56.048 -0.000 0.000 1.327 102 H CB -0.115 29.646 29.762 -0.002 0.000 1.383 102 H HN 0.284 nan 8.280 nan 0.000 0.508 103 L N 1.409 122.703 121.223 0.119 0.000 2.017 103 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 103 L C 1.697 178.597 176.870 0.051 0.000 1.073 103 L CA 1.801 56.689 54.840 0.080 0.000 0.745 103 L CB -0.376 41.727 42.059 0.074 0.000 0.894 103 L HN 0.051 nan 8.230 nan 0.000 0.432 104 K N -0.724 119.694 120.400 0.030 0.000 2.097 104 K HA -0.159 4.160 4.320 -0.002 0.000 0.206 104 K C 1.920 178.528 176.600 0.013 0.000 1.049 104 K CA 1.298 57.594 56.287 0.016 0.000 0.933 104 K CB -0.119 32.381 32.500 0.000 0.000 0.717 104 K HN 0.264 nan 8.250 nan 0.000 0.442 105 E N 1.030 121.238 120.200 0.014 0.000 2.106 105 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 105 E C 1.599 178.211 176.600 0.020 0.000 0.984 105 E CA 1.179 57.587 56.400 0.014 0.000 0.806 105 E CB -0.306 29.403 29.700 0.015 0.000 0.750 105 E HN 0.289 nan 8.360 nan 0.000 0.458 106 D N 0.131 120.549 120.400 0.031 0.000 2.117 106 D HA -0.088 4.551 4.640 -0.002 0.000 0.197 106 D C 1.948 178.253 176.300 0.007 0.000 0.987 106 D CA 0.757 54.770 54.000 0.021 0.000 0.829 106 D CB -0.013 40.801 40.800 0.024 0.000 0.961 106 D HN 0.083 nan 8.370 nan 0.000 0.460 107 L N -0.079 121.153 121.223 0.015 0.000 2.141 107 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 107 L C 2.564 179.436 176.870 0.004 0.000 1.094 107 L CA 0.908 55.756 54.840 0.013 0.000 0.763 107 L CB -0.546 41.528 42.059 0.026 0.000 0.908 107 L HN 0.068 nan 8.230 nan 0.000 0.437 108 A N -0.498 122.324 122.820 0.003 0.000 1.877 108 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 108 A C 2.290 179.866 177.584 -0.014 0.000 1.186 108 A CA 1.345 53.382 52.037 -0.001 0.000 0.620 108 A CB -0.392 18.608 19.000 -0.000 0.000 0.822 108 A HN 0.337 nan 8.150 nan 0.000 0.443 109 Q N -0.499 119.288 119.800 -0.021 0.000 2.119 109 Q HA -0.101 4.238 4.340 -0.002 0.000 0.201 109 Q C 2.242 178.185 176.000 -0.094 0.000 0.972 109 Q CA 1.898 57.673 55.803 -0.046 0.000 0.847 109 Q CB -1.025 27.692 28.738 -0.035 0.000 0.903 109 Q HN 0.687 nan 8.270 nan 0.000 0.433 110 T N 0.812 115.314 114.554 -0.087 0.000 2.652 110 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 110 T C 1.895 176.546 174.700 -0.082 0.000 1.039 110 T CA 1.328 63.358 62.100 -0.117 0.000 1.153 110 T CB -0.112 68.723 68.868 -0.054 0.000 0.863 110 T HN 0.277 nan 8.240 nan 0.000 0.428 111 R N 0.594 121.076 120.500 -0.031 0.000 2.091 111 R HA -0.052 4.287 4.340 -0.002 0.000 0.238 111 R C 2.613 178.904 176.300 -0.015 0.000 1.136 111 R CA 1.368 57.465 56.100 -0.004 0.000 0.959 111 R CB -0.140 30.168 30.300 0.013 0.000 0.856 111 R HN 0.308 nan 8.270 nan 0.000 0.437 112 K N 0.618 120.999 120.400 -0.032 0.000 2.062 112 K HA -0.133 4.186 4.320 -0.002 0.000 0.205 112 K C 2.110 178.687 176.600 -0.038 0.000 1.051 112 K CA 1.286 57.557 56.287 -0.027 0.000 0.941 112 K CB 0.071 32.557 32.500 -0.024 0.000 0.719 112 K HN 0.147 nan 8.250 nan 0.000 0.440 113 R N -0.778 119.659 120.500 -0.106 0.000 2.276 113 R HA 0.028 4.367 4.340 -0.002 0.000 0.203 113 R C 0.984 177.272 176.300 -0.021 0.000 1.017 113 R CA 1.187 57.212 56.100 -0.125 0.000 1.010 113 R CB 0.108 30.191 30.300 -0.363 0.000 0.900 113 R HN 0.292 nan 8.270 nan 0.000 0.469 114 G N 0.569 109.355 108.800 -0.022 0.000 2.175 114 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.244 114 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.244 114 G C -0.200 174.805 174.900 0.177 0.000 0.982 114 G CA 0.446 45.605 45.100 0.098 0.000 0.641 114 G HN 0.660 nan 8.290 nan 0.000 0.527 115 Y N -0.685 119.630 120.300 0.025 0.000 2.558 115 Y HA 0.715 5.264 4.550 -0.002 0.000 0.333 115 Y C -0.096 175.828 175.900 0.040 0.000 1.125 115 Y CA -1.005 57.106 58.100 0.018 0.000 1.039 115 Y CB 0.444 38.910 38.460 0.011 0.000 1.331 115 Y HN 0.714 nan 8.280 nan 0.000 0.456 116 S N 2.417 118.192 115.700 0.125 0.000 2.632 116 S HA 0.715 5.184 4.470 -0.002 0.000 0.267 116 S C -1.144 173.645 174.600 0.315 0.000 1.276 116 S CA -0.379 57.884 58.200 0.105 0.000 0.998 116 S CB 1.593 64.821 63.200 0.047 0.000 0.953 116 S HN 0.906 nan 8.310 nan 0.000 0.547 117 F N 1.681 121.662 119.950 0.052 0.000 2.730 117 F HA 0.402 4.928 4.527 -0.002 0.000 0.335 117 F C -1.422 174.396 175.800 0.031 0.000 1.212 117 F CA -1.599 56.456 58.000 0.092 0.000 1.016 117 F CB 1.427 40.508 39.000 0.135 0.000 1.290 117 F HN 0.753 nan 8.300 nan 0.000 0.495 118 D N 4.093 124.419 120.400 -0.122 0.000 2.347 118 D HA 0.180 4.819 4.640 -0.002 0.000 0.235 118 D C -1.087 174.904 176.300 -0.516 0.000 1.149 118 D CA 0.128 53.968 54.000 -0.267 0.000 0.850 118 D CB 0.846 41.590 40.800 -0.092 0.000 1.061 118 D HN 0.443 nan 8.370 nan 0.000 0.487 119 D N 3.741 123.738 120.400 -0.672 0.000 2.485 119 D HA 0.136 4.775 4.640 -0.002 0.000 0.256 119 D C -0.286 175.840 176.300 -0.289 0.000 1.141 119 D CA -0.244 53.377 54.000 -0.631 0.000 0.942 119 D CB -0.180 40.144 40.800 -0.794 0.000 1.003 119 D HN 0.545 nan 8.370 nan 0.000 0.507 120 E N 1.196 121.292 120.200 -0.172 0.000 2.722 120 E HA -0.276 4.073 4.350 -0.002 0.000 0.265 120 E C 0.358 176.886 176.600 -0.120 0.000 1.081 120 E CA 0.585 56.919 56.400 -0.110 0.000 0.781 120 E CB -0.798 28.851 29.700 -0.084 0.000 1.372 120 E HN 0.647 nan 8.360 nan 0.000 0.423 121 E N -0.824 119.303 120.200 -0.121 0.000 2.318 121 E HA -0.076 4.273 4.350 -0.002 0.000 0.193 121 E C 1.733 178.338 176.600 0.009 0.000 0.998 121 E CA 0.597 56.950 56.400 -0.079 0.000 0.859 121 E CB 0.056 29.689 29.700 -0.112 0.000 0.812 121 E HN 0.283 nan 8.360 nan 0.000 0.492 122 H N 0.212 119.176 119.070 -0.178 0.000 2.406 122 H HA 0.406 4.961 4.556 -0.001 0.000 0.304 122 H C -0.368 174.858 175.328 -0.170 0.000 1.042 122 H CA 0.970 56.827 56.048 -0.318 0.000 1.360 122 H CB 0.545 30.094 29.762 -0.355 0.000 1.448 122 H HN 0.057 nan 8.280 nan 0.000 0.553 123 A N 0.488 123.264 122.820 -0.072 0.000 2.488 123 A HA 0.465 4.784 4.320 -0.002 0.000 0.298 123 A C -1.038 176.525 177.584 -0.035 0.000 1.044 123 A CA -0.717 51.265 52.037 -0.092 0.000 0.693 123 A CB 0.797 19.667 19.000 -0.216 0.000 1.272 123 A HN 0.212 nan 8.150 nan 0.000 0.402 124 L N 1.696 122.923 121.223 0.007 0.000 2.525 124 L HA 0.349 4.688 4.340 -0.002 0.000 0.278 124 L C 1.615 178.485 176.870 0.001 0.000 1.218 124 L CA 1.777 56.632 54.840 0.026 0.000 0.878 124 L CB 0.457 42.553 42.059 0.062 0.000 1.127 124 L HN 1.519 nan 8.230 nan 0.000 0.492 125 G N 2.741 111.544 108.800 0.004 0.000 2.184 125 G HA2 -0.301 3.659 3.960 -0.002 0.000 0.264 125 G HA3 -0.301 3.659 3.960 -0.002 0.000 0.264 125 G C -0.401 174.492 174.900 -0.012 0.000 0.975 125 G CA 0.200 45.298 45.100 -0.003 0.000 0.642 125 G HN 0.440 nan 8.290 nan 0.000 0.536 126 L N 0.732 121.942 121.223 -0.021 0.000 2.296 126 L HA 0.869 5.208 4.340 -0.002 0.000 0.286 126 L C 0.249 177.116 176.870 -0.004 0.000 1.023 126 L CA -1.074 53.754 54.840 -0.019 0.000 0.812 126 L CB 1.142 43.171 42.059 -0.050 0.000 1.223 126 L HN 0.211 nan 8.230 nan 0.000 0.421 127 R N 3.470 123.993 120.500 0.037 0.000 2.711 127 R HA 0.813 5.152 4.340 -0.002 0.000 0.284 127 R C -1.418 174.961 176.300 0.133 0.000 0.968 127 R CA -0.533 55.628 56.100 0.101 0.000 0.924 127 R CB 1.666 32.089 30.300 0.204 0.000 1.162 127 R HN 0.720 nan 8.270 nan 0.000 0.465 128 C N 2.640 122.043 119.300 0.172 0.000 2.797 128 C HA 0.613 5.072 4.460 -0.002 0.000 0.306 128 C C -1.276 173.881 174.990 0.279 0.000 1.207 128 C CA -0.993 58.132 59.018 0.178 0.000 1.507 128 C CB 1.304 29.100 27.740 0.093 0.000 2.028 128 C HN 0.579 nan 8.230 nan 0.000 0.475 129 L N 2.373 123.730 121.223 0.222 0.000 2.386 129 L HA 0.894 5.233 4.340 -0.002 0.000 0.271 129 L C 0.180 177.118 176.870 0.114 0.000 0.993 129 L CA 0.045 55.019 54.840 0.224 0.000 0.819 129 L CB 1.597 43.734 42.059 0.129 0.000 1.294 129 L HN 0.974 nan 8.230 nan 0.000 0.414 130 A N 2.083 124.974 122.820 0.118 0.000 2.587 130 A HA 1.026 5.345 4.320 -0.002 0.000 0.293 130 A C -1.549 176.043 177.584 0.014 0.000 1.087 130 A CA -0.176 51.865 52.037 0.006 0.000 0.692 130 A CB 1.942 20.898 19.000 -0.072 0.000 1.291 130 A HN 0.869 nan 8.150 nan 0.000 0.407 131 A N -0.235 122.543 122.820 -0.070 0.000 2.549 131 A HA 0.642 4.961 4.320 -0.002 0.000 0.297 131 A C -0.518 176.942 177.584 -0.208 0.000 1.061 131 A CA -0.401 51.595 52.037 -0.068 0.000 0.690 131 A CB 0.635 19.643 19.000 0.014 0.000 1.287 131 A HN 1.348 nan 8.150 nan 0.000 0.402 132 C N 0.949 120.095 119.300 -0.255 0.000 2.534 132 C HA 0.580 5.039 4.460 -0.002 0.000 0.385 132 C C 0.411 175.105 174.990 -0.493 0.000 1.264 132 C CA -0.054 58.668 59.018 -0.494 0.000 2.342 132 C CB -0.499 26.857 27.740 -0.640 0.000 2.564 132 C HN 0.601 nan 8.230 nan 0.000 0.603 133 I N 1.599 121.780 120.570 -0.649 0.000 2.493 133 I HA 0.483 4.652 4.170 -0.002 0.000 0.298 133 I C -0.656 175.021 176.117 -0.734 0.000 0.998 133 I CA -0.051 60.934 61.300 -0.525 0.000 1.137 133 I CB 1.010 38.683 38.000 -0.544 0.000 1.310 133 I HN 0.449 nan 8.210 nan 0.000 0.445 134 F N 3.001 122.938 119.950 -0.022 0.000 2.522 134 F HA 0.338 4.864 4.527 -0.001 0.000 0.324 134 F C 0.328 176.317 175.800 0.315 0.000 1.077 134 F CA -0.834 57.261 58.000 0.160 0.000 0.944 134 F CB 1.235 40.307 39.000 0.120 0.000 1.175 134 F HN 0.476 nan 8.300 nan 0.000 0.468 135 D N 0.550 121.257 120.400 0.512 0.000 2.469 135 D HA 0.040 4.679 4.640 -0.002 0.000 0.278 135 D C 1.067 177.515 176.300 0.245 0.000 1.231 135 D CA -0.302 53.860 54.000 0.269 0.000 1.075 135 D CB 0.147 40.887 40.800 -0.100 0.000 1.121 135 D HN 0.592 nan 8.370 nan 0.000 0.571 136 E N -0.393 119.862 120.200 0.093 0.000 2.409 136 E HA -0.238 4.111 4.350 -0.002 0.000 0.198 136 E C 0.628 177.198 176.600 -0.050 0.000 1.024 136 E CA 1.143 57.519 56.400 -0.039 0.000 0.861 136 E CB -0.799 28.803 29.700 -0.163 0.000 0.788 136 E HN 0.707 nan 8.360 nan 0.000 0.521 137 H N 0.504 119.658 119.070 0.140 0.000 2.520 137 H HA 0.338 4.893 4.556 -0.002 0.000 0.284 137 H C -0.056 175.352 175.328 0.134 0.000 1.037 137 H CA -0.500 55.615 56.048 0.110 0.000 1.168 137 H CB 0.388 30.204 29.762 0.090 0.000 1.497 137 H HN -0.123 nan 8.280 nan 0.000 0.547 138 R N 0.966 121.619 120.500 0.255 0.000 3.651 138 R HA -0.168 4.171 4.340 -0.002 0.000 0.292 138 R C -1.052 175.473 176.300 0.375 0.000 1.161 138 R CA 0.395 56.634 56.100 0.231 0.000 0.787 138 R CB -2.231 28.110 30.300 0.069 0.000 1.249 138 R HN 0.614 nan 8.270 nan 0.000 0.476 139 E N 1.267 121.728 120.200 0.434 0.000 2.175 139 E HA 0.307 4.656 4.350 -0.002 0.000 0.278 139 E C -2.164 174.700 176.600 0.441 0.000 0.969 139 E CA -1.979 54.667 56.400 0.410 0.000 0.796 139 E CB 1.336 31.205 29.700 0.281 0.000 1.104 139 E HN -0.032 nan 8.360 nan 0.000 0.395 140 P HA -0.002 nan 4.420 nan 0.000 0.276 140 P C -0.626 176.737 177.300 0.105 0.000 1.243 140 P CA 0.224 63.247 63.100 -0.128 0.000 0.768 140 P CB 0.217 31.873 31.700 -0.073 0.000 0.856 141 F N 1.785 121.675 119.950 -0.100 0.000 2.747 141 F HA 0.669 5.195 4.527 -0.001 0.000 0.305 141 F C 0.209 176.029 175.800 0.033 0.000 1.065 141 F CA -0.353 57.600 58.000 -0.078 0.000 1.230 141 F CB 0.143 39.066 39.000 -0.129 0.000 1.027 141 F HN 0.300 nan 8.300 nan 0.000 0.607 142 A N 1.000 123.426 122.820 -0.656 0.000 2.485 142 A HA 0.936 5.255 4.320 -0.002 0.000 0.292 142 A C -1.176 176.199 177.584 -0.348 0.000 1.147 142 A CA -0.435 51.382 52.037 -0.367 0.000 0.750 142 A CB 1.118 19.662 19.000 -0.760 0.000 1.331 142 A HN 0.778 nan 8.150 nan 0.000 0.419 143 A N -0.085 122.534 122.820 -0.335 0.000 2.549 143 A HA 0.698 5.017 4.320 -0.002 0.000 0.297 143 A C -1.214 176.203 177.584 -0.278 0.000 1.061 143 A CA -0.269 51.479 52.037 -0.482 0.000 0.690 143 A CB 0.964 19.441 19.000 -0.871 0.000 1.287 143 A HN 1.587 nan 8.150 nan 0.000 0.402 144 I N 1.885 122.316 120.570 -0.232 0.000 2.441 144 I HA 0.694 4.863 4.170 -0.002 0.000 0.295 144 I C 0.003 176.049 176.117 -0.118 0.000 0.994 144 I CA -0.041 61.172 61.300 -0.145 0.000 1.144 144 I CB 1.746 39.674 38.000 -0.120 0.000 1.314 144 I HN 0.791 nan 8.210 nan 0.000 0.445 145 S N 7.136 122.787 115.700 -0.080 0.000 2.548 145 S HA 0.675 5.144 4.470 -0.002 0.000 0.286 145 S C -0.788 173.798 174.600 -0.022 0.000 1.098 145 S CA -0.820 57.354 58.200 -0.043 0.000 0.930 145 S CB 1.662 64.843 63.200 -0.031 0.000 1.070 145 S HN 0.532 nan 8.310 nan 0.000 0.480 146 I N 2.158 122.732 120.570 0.007 0.000 2.377 146 I HA 0.515 4.684 4.170 -0.002 0.000 0.293 146 I C -0.416 175.757 176.117 0.094 0.000 0.987 146 I CA -0.323 60.994 61.300 0.029 0.000 1.185 146 I CB 1.994 40.002 38.000 0.014 0.000 1.341 146 I HN 0.681 nan 8.210 nan 0.000 0.455 147 S N 3.491 119.243 115.700 0.087 0.000 2.619 147 S HA 0.880 5.349 4.470 -0.002 0.000 0.280 147 S C -0.267 174.382 174.600 0.082 0.000 1.150 147 S CA -0.760 57.489 58.200 0.081 0.000 0.978 147 S CB 2.082 65.309 63.200 0.046 0.000 1.041 147 S HN 0.984 nan 8.310 nan 0.000 0.485 148 G N 2.364 111.210 108.800 0.077 0.000 2.441 148 G HA2 0.634 4.593 3.960 -0.002 0.000 0.294 148 G HA3 0.634 4.593 3.960 -0.002 0.000 0.294 148 G C -3.616 171.298 174.900 0.023 0.000 1.393 148 G CA -0.871 44.262 45.100 0.055 0.000 0.796 148 G HN 0.412 nan 8.290 nan 0.000 0.494 149 P HA 0.229 nan 4.420 nan 0.000 0.275 149 P C 1.076 178.358 177.300 -0.030 0.000 1.227 149 P CA -0.430 62.655 63.100 -0.024 0.000 0.781 149 P CB 1.914 33.587 31.700 -0.045 0.000 0.906 150 I N 1.888 122.447 120.570 -0.018 0.000 2.423 150 I HA -0.292 3.877 4.170 -0.002 0.000 0.254 150 I C 1.905 177.998 176.117 -0.041 0.000 1.151 150 I CA 1.485 62.774 61.300 -0.018 0.000 1.421 150 I CB -0.049 37.954 38.000 0.005 0.000 1.079 150 I HN 0.300 nan 8.210 nan 0.000 0.431 151 S N 0.673 116.345 115.700 -0.045 0.000 2.380 151 S HA -0.236 4.233 4.470 -0.002 0.000 0.229 151 S C 1.967 176.520 174.600 -0.078 0.000 1.043 151 S CA 1.657 59.822 58.200 -0.057 0.000 1.038 151 S CB -0.208 62.955 63.200 -0.061 0.000 0.872 151 S HN 0.549 nan 8.310 nan 0.000 0.456 152 R N -0.131 120.309 120.500 -0.099 0.000 2.167 152 R HA 0.302 4.641 4.340 -0.002 0.000 0.201 152 R C 0.449 176.654 176.300 -0.158 0.000 1.024 152 R CA 0.351 56.384 56.100 -0.112 0.000 1.053 152 R CB 0.074 30.290 30.300 -0.140 0.000 0.987 152 R HN 0.318 nan 8.270 nan 0.000 0.493 153 I N 3.577 124.039 120.570 -0.181 0.000 2.204 153 I HA 0.031 4.200 4.170 -0.002 0.000 0.291 153 I C 0.358 176.329 176.117 -0.243 0.000 1.153 153 I CA -0.173 60.920 61.300 -0.345 0.000 1.546 153 I CB -0.272 37.564 38.000 -0.273 0.000 1.490 153 I HN 0.135 nan 8.210 nan 0.000 0.697 154 T N -1.692 112.716 114.554 -0.242 0.000 2.847 154 T HA 0.181 4.530 4.350 -0.002 0.000 0.279 154 T C 0.902 175.505 174.700 -0.161 0.000 0.984 154 T CA -0.694 61.318 62.100 -0.147 0.000 0.988 154 T CB 1.644 70.447 68.868 -0.108 0.000 1.040 154 T HN 0.252 nan 8.240 nan 0.000 0.528 155 D N 0.793 121.140 120.400 -0.090 0.000 2.149 155 D HA -0.130 4.509 4.640 -0.002 0.000 0.198 155 D C 1.851 178.088 176.300 -0.104 0.000 0.990 155 D CA 1.471 55.423 54.000 -0.080 0.000 0.839 155 D CB -0.274 40.510 40.800 -0.027 0.000 0.948 155 D HN 0.839 nan 8.370 nan 0.000 0.460 156 D N -0.016 120.328 120.400 -0.094 0.000 2.392 156 D HA -0.134 4.505 4.640 -0.002 0.000 0.228 156 D C 1.287 177.523 176.300 -0.106 0.000 1.003 156 D CA 0.406 54.358 54.000 -0.080 0.000 0.917 156 D CB -0.027 40.741 40.800 -0.054 0.000 0.890 156 D HN 0.241 nan 8.370 nan 0.000 0.532 157 R N -0.011 120.375 120.500 -0.191 0.000 2.373 157 R HA 0.168 4.507 4.340 -0.002 0.000 0.221 157 R C 2.202 178.303 176.300 -0.332 0.000 0.893 157 R CA -0.039 55.899 56.100 -0.270 0.000 1.049 157 R CB 0.454 30.453 30.300 -0.500 0.000 1.119 157 R HN 0.043 nan 8.270 nan 0.000 0.535 158 V N 1.107 120.819 119.914 -0.337 0.000 2.295 158 V HA -0.245 3.874 4.120 -0.002 0.000 0.246 158 V C 2.109 178.025 176.094 -0.296 0.000 1.049 158 V CA 2.307 64.361 62.300 -0.409 0.000 1.024 158 V CB -0.460 31.039 31.823 -0.541 0.000 0.648 158 V HN 0.306 nan 8.190 nan 0.000 0.447 159 T N -0.760 113.692 114.554 -0.171 0.000 2.701 159 T HA -0.225 4.124 4.350 -0.002 0.000 0.263 159 T C 1.876 176.492 174.700 -0.140 0.000 1.040 159 T CA 1.723 63.753 62.100 -0.115 0.000 1.147 159 T CB -0.260 68.599 68.868 -0.015 0.000 0.865 159 T HN 0.595 nan 8.240 nan 0.000 0.426 160 E N 0.221 120.391 120.200 -0.051 0.000 2.065 160 E HA -0.182 4.167 4.350 -0.002 0.000 0.201 160 E C 1.950 178.566 176.600 0.026 0.000 1.016 160 E CA 1.429 57.833 56.400 0.008 0.000 0.818 160 E CB -0.299 29.452 29.700 0.084 0.000 0.749 160 E HN 0.586 nan 8.360 nan 0.000 0.453 161 F N 0.319 120.126 119.950 -0.238 0.000 2.095 161 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 161 F C 2.517 178.078 175.800 -0.398 0.000 1.104 161 F CA 0.782 58.627 58.000 -0.259 0.000 1.232 161 F CB -0.620 38.244 39.000 -0.225 0.000 0.987 161 F HN 0.229 nan 8.300 nan 0.000 0.475 162 G N -0.058 108.418 108.800 -0.540 0.000 2.513 162 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.219 162 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.219 162 G C 1.052 175.626 174.900 -0.544 0.000 1.160 162 G CA 0.732 45.094 45.100 -1.229 0.000 0.767 162 G HN 0.509 nan 8.290 nan 0.000 0.571 166 I N 1.069 121.614 120.570 -0.042 0.000 2.179 166 I HA -0.210 3.959 4.170 -0.002 0.000 0.242 166 I C 2.296 178.413 176.117 0.001 0.000 1.088 166 I CA 2.498 63.805 61.300 0.012 0.000 1.357 166 I CB -0.230 37.794 38.000 0.040 0.000 1.051 166 I HN 0.331 nan 8.210 nan 0.000 0.409 167 K N 1.173 121.559 120.400 -0.024 0.000 2.026 167 K HA -0.189 4.131 4.320 -0.002 0.000 0.208 167 K C 2.207 178.792 176.600 -0.025 0.000 1.048 167 K CA 1.506 57.779 56.287 -0.022 0.000 0.929 167 K CB -0.145 32.332 32.500 -0.039 0.000 0.713 167 K HN 0.283 nan 8.250 nan 0.000 0.439 168 A N 1.097 123.888 122.820 -0.048 0.000 1.883 168 A HA -0.157 4.162 4.320 -0.002 0.000 0.217 168 A C 2.353 179.917 177.584 -0.033 0.000 1.186 168 A CA 2.085 54.091 52.037 -0.050 0.000 0.624 168 A CB -0.968 17.985 19.000 -0.079 0.000 0.822 168 A HN 0.505 nan 8.150 nan 0.000 0.444 169 A N -0.418 122.383 122.820 -0.031 0.000 1.933 169 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 169 A C 2.099 179.699 177.584 0.027 0.000 1.175 169 A CA 1.858 53.879 52.037 -0.027 0.000 0.628 169 A CB -0.428 18.552 19.000 -0.034 0.000 0.814 169 A HN 0.561 nan 8.150 nan 0.000 0.444 170 K N -0.266 120.161 120.400 0.044 0.000 2.057 170 K HA -0.160 4.159 4.320 -0.002 0.000 0.207 170 K C 1.952 178.588 176.600 0.060 0.000 1.049 170 K CA 1.664 57.991 56.287 0.067 0.000 0.931 170 K CB -0.171 32.359 32.500 0.050 0.000 0.714 170 K HN 0.627 nan 8.250 nan 0.000 0.440 171 E N 0.285 120.505 120.200 0.035 0.000 2.106 171 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 171 E C 2.031 178.664 176.600 0.054 0.000 0.984 171 E CA 1.089 57.510 56.400 0.034 0.000 0.806 171 E CB 0.053 29.760 29.700 0.010 0.000 0.750 171 E HN 0.057 nan 8.360 nan 0.000 0.458 172 V N 1.225 121.166 119.914 0.046 0.000 2.261 172 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 172 V C 2.330 178.507 176.094 0.139 0.000 1.047 172 V CA 2.170 64.512 62.300 0.071 0.000 1.015 172 V CB -0.974 30.856 31.823 0.011 0.000 0.642 172 V HN 0.307 nan 8.190 nan 0.000 0.446 173 T N 0.788 115.420 114.554 0.130 0.000 2.592 173 T HA -0.296 4.053 4.350 -0.002 0.000 0.267 173 T C 1.891 176.719 174.700 0.214 0.000 1.060 173 T CA 2.208 64.434 62.100 0.210 0.000 1.167 173 T CB -0.502 68.505 68.868 0.231 0.000 0.863 173 T HN 0.275 nan 8.240 nan 0.000 0.431 174 L N 0.422 121.731 121.223 0.143 0.000 2.012 174 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 174 L C 3.037 179.976 176.870 0.115 0.000 1.073 174 L CA 1.548 56.455 54.840 0.112 0.000 0.748 174 L CB -0.697 41.405 42.059 0.072 0.000 0.891 174 L HN 0.315 nan 8.230 nan 0.000 0.431 175 A N -1.132 121.761 122.820 0.122 0.000 1.898 175 A HA -0.280 4.039 4.320 -0.002 0.000 0.216 175 A C 2.138 179.805 177.584 0.138 0.000 1.181 175 A CA 1.437 53.539 52.037 0.108 0.000 0.620 175 A CB -0.855 18.206 19.000 0.102 0.000 0.819 175 A HN 0.474 nan 8.150 nan 0.000 0.442 176 Y N 0.829 121.186 120.300 0.095 0.000 2.145 176 Y HA -0.093 4.456 4.550 -0.001 0.000 0.286 176 Y C 2.495 178.438 175.900 0.071 0.000 1.145 176 Y CA 1.600 59.769 58.100 0.115 0.000 1.148 176 Y CB -0.797 37.792 38.460 0.215 0.000 0.981 176 Y HN 0.247 nan 8.280 nan 0.000 0.507 177 G N -0.118 108.781 108.800 0.164 0.000 2.469 177 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.219 177 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.219 177 G C 1.149 176.017 174.900 -0.053 0.000 1.150 177 G CA 0.761 45.889 45.100 0.048 0.000 0.763 177 G HN 0.681 nan 8.290 nan 0.000 0.561 181 G N 1.313 109.957 108.800 -0.260 0.000 2.205 181 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.261 181 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.261 181 G C 0.336 175.175 174.900 -0.102 0.000 0.980 181 G CA 0.643 45.647 45.100 -0.160 0.000 0.632 181 G HN 0.547 nan 8.290 nan 0.000 0.533 182 S N 0.000 115.648 115.700 -0.087 0.000 2.498 182 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 182 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 182 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517